GR-5
                    3D
 Structure written by MMmdl.
 42 44  0  0  1  0            999 V2000
   -3.3343    1.7168   -0.0363 C   0  0  0  0  0  0
   -2.1814    0.9240   -0.0524 C   0  0  0  0  0  0
   -2.2270   -0.4976   -0.0065 C   0  0  0  0  0  0
   -3.4843   -1.1233    0.0566 C   0  0  0  0  0  0
   -4.6357   -0.3382    0.0724 C   0  0  0  0  0  0
   -4.5584    1.0510    0.0270 C   0  0  0  0  0  0
   -0.8717   -0.9840   -0.0413 C   0  0  0  0  0  0
   -0.0440    0.1451   -0.0970 C   0  0  0  0  0  0
   -0.8521    1.2638   -0.1177 N   0  0  0  0  0  0
   -0.4971   -2.4542   -0.0164 C   0  0  0  0  0  0
    1.3973    0.2146   -0.2252 C   0  0  0  0  0  0
    1.9431    1.3913    0.1477 N   0  0  0  0  0  0
    3.3646    1.7564    0.0908 C   0  0  1  0  0  0
    3.8491    2.4200   -1.2353 C   0  0  1  0  0  0
    5.3907    2.5199   -1.2101 C   0  0  0  0  0  0
    5.8653    3.3975   -0.0354 C   0  0  0  0  0  0
    5.3291    2.8760    1.3141 C   0  0  0  0  0  0
    3.8050    2.6104    1.3042 C   0  0  0  0  0  0
    2.0537   -0.7373   -0.6489 O   0  0  0  0  0  0
    3.3596    1.7158   -2.5175 C   0  0  0  0  0  0
   -3.2887    2.7953   -0.0730 H   0  0  0  0  0  0
   -3.5629   -2.1998    0.0915 H   0  0  0  0  0  0
   -5.6040   -0.8150    0.1192 H   0  0  0  0  0  0
   -5.4713    1.6282    0.0398 H   0  0  0  0  0  0
   -0.4700    2.1960   -0.1822 H   0  0  0  0  0  0
    0.5667   -2.6310    0.1340 H   0  0  0  0  0  0
   -0.7767   -2.9503   -0.9459 H   0  0  0  0  0  0
   -1.0104   -2.9783    0.7902 H   0  0  0  0  0  0
    1.3246    2.1090    0.4952 H   0  0  0  0  0  0
    3.9082    0.8145    0.2059 H   0  0  0  0  0  0
    3.4785    3.4472   -1.2467 H   0  0  0  0  0  0
    5.8433    1.5270   -1.1874 H   0  0  0  0  0  0
    5.7425    2.9636   -2.1428 H   0  0  0  0  0  0
    6.9551    3.4340   -0.0132 H   0  0  0  0  0  0
    5.5293    4.4244   -0.1876 H   0  0  0  0  0  0
    5.8460    1.9479    1.5631 H   0  0  0  0  0  0
    5.5788    3.5797    2.1091 H   0  0  0  0  0  0
    3.2760    3.5647    1.2896 H   0  0  0  0  0  0
    3.5221    2.1166    2.2352 H   0  0  0  0  0  0
    3.6776    0.6730   -2.5450 H   0  0  0  0  0  0
    3.7519    2.2039   -3.4101 H   0  0  0  0  0  0
    2.2726    1.7374   -2.5977 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  2  0  0  0
  1 21  1  0  0  0
  2  3  2  0  0  0
  2  9  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  4  5  2  0  0  0
  4 22  1  0  0  0
  5  6  1  0  0  0
  5 23  1  0  0  0
  6 24  1  0  0  0
  7  8  2  0  0  0
  7 10  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 25  1  0  0  0
 10 26  1  0  0  0
 10 27  1  0  0  0
 10 28  1  0  0  0
 11 12  1  0  0  0
 11 19  2  0  0  0
 12 13  1  0  0  0
 12 29  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 30  1  0  0  0
 14 15  1  0  0  0
 14 20  1  0  0  0
 14 31  1  0  0  0
 15 16  1  0  0  0
 15 32  1  0  0  0
 15 33  1  0  0  0
 16 17  1  0  0  0
 16 34  1  0  0  0
 16 35  1  0  0  0
 17 18  1  0  0  0
 17 36  1  0  0  0
 17 37  1  0  0  0
 18 38  1  0  0  0
 18 39  1  0  0  0
 20 40  1  0  0  0
 20 41  1  0  0  0
 20 42  1  0  0  0
M  END
> <s_m_entry_id>
7674

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34938.0432912752

> <r_psp_Prime_Solv_GB>
-5194.57681669906

> <r_psp_Prime_Coulomb>
-26462.7275459149

> <r_psp_Prime_vdW>
-4520.02530763364

> <r_psp_Prime_Covalent>
4021.76499359254

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2136.12190494384

> <s_psp_Prime_Energy_Force_Field>
OPLS3e

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.104175688741

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.14079144399

> <r_psp_Prime_Bond_SGB>
49990.9892542772

> <r_psp_Prime_Angle_Covalent>
2222.48534938499

> <r_psp_Prime_Angle_SGB>
-21642.6622885493

> <r_psp_Prime_Torsion_Covalent>
1332.13885276356

> <r_psp_Prime_NB14_LJ>
4077.67532522667

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25574.3506183625

> <r_psp_Prime_NB14_SGB>
-15626.0783021708

> <r_psp_Prime_NBShort_LJ>
-8189.94090669715

> <r_psp_Prime_NBShort_Lipo>
-2136.12190494384

> <r_psp_Prime_NBShort_Elec>
-53055.0066709594

> <r_psp_Prime_NBShort_SGB>
18025.373077635

> <r_psp_Prime_NBLong_LJ>
-407.759726163158

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.92850668197

> <r_psp_Prime_NBLong_SGB>
-1169.82127024442

> <r_psp_Prime_Self_SGB>
-34772.3772876467

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
598

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NASF0zW0NASF0oW0NIM10pW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
26.159121

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
GR-5-1

> <s_i_glide_gridfile>
glide-grid_1_oct_mmpl3_after_loop_refinement

> <i_i_glide_lignum>
1

> <i_i_glide_rotatable_bonds>
3

> <r_i_docking_score>
-8.55395205809026

> <r_i_glide_ligand_efficiency>
-0.427697602904513

> <r_i_glide_ligand_efficiency_sa>
-1.16094990674012

> <r_i_glide_ligand_efficiency_ln>
-2.14077207191912

> <r_glide_XP_GScore>
-8.55395205809026

> <r_i_glide_gscore>
-8.55395205809026

> <r_i_glide_evdw>
-38.4568176269531

> <r_i_glide_ecoul>
-0.993711650371552

> <r_i_glide_energy>
-39.4505292773247

> <r_i_glide_einternal>
3.87462186813354

> <r_i_glide_emodel>
-51.4731941223145

> <r_glide_XP_HBond>
0

> <r_glide_XP_PhobEn>
-2.24756940200945

> <r_glide_XP_PhobEnHB>
0

> <r_glide_XP_LowMW>
-0.5

> <r_glide_XP_RotPenal>
0.314570499084994

> <r_glide_XP_LipophilicEvdW>
-5.74948434161975

> <r_glide_XP_PhobEnPairHB>
0

> <r_glide_XP_Electro>
-0.0745283737778664

> <r_glide_XP_Sitemap>
-0.297225298955418

> <r_glide_XP_Penalties>
0.000284859187223831

> <r_glide_XP_PiStack>
0

> <r_glide_XP_HBPenal>
0

> <r_glide_XP_ExposPenal>
0

> <r_glide_XP_PiCat>
0

> <r_glide_XP_ClBr>
0

> <r_glide_XP_Zpotr>
0

> <i_i_glide_confnum>
1

> <i_i_glide_posenum>
9

> <r_i_glide_eff_state_penalty>
0

> <i_glide_XP_PoseRank>
1

> <r_i_glide_rmsd_to_input>
108.120928346084

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
bce579ad17085e927dd80ccadc2ab72f87e6ec48a470342ff1b940af

> <i_psp_number_heavy_atoms>
20

> <r_psp_MMGBSA_dG_Bind>
-40.9394065847955

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.14784462538955

> <r_psp_MMGBSA_dG_Bind_Covalent>
0.745142539807148

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00657060555965927

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.152623347778

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
23.5170871843875

> <r_psp_MMGBSA_dG_Bind_vdW>
-39.8945977303074

> <r_psp_Lig_Strain_Energy>
2.3443687207922

> <r_psp_Lig_Strain_Coulomb>
1.57410625096248

> <r_psp_Lig_Strain_Covalent>
0.745343407915311

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.010120675895553

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.578768566136517

> <r_psp_Lig_Strain_vdW>
0.613808303946499

> <r_psp_Ligand_Energy>
16.6428921003678

> <r_psp_Ligand_Coulomb>
2.05872713656927

> <r_psp_Ligand_Covalent>
11.8645100835002

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.48605344298646

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-8.26957264543407

> <r_psp_Ligand_vdW>
12.4752809687189

> <r_psp_Complex_Energy>
-34938.0432912752

> <r_psp_Complex_Coulomb>
-26462.7275459149

> <r_psp_Complex_Covalent>
4021.76499359254

> <r_psp_Complex_Hbond>
-550.104175688741

> <r_psp_Complex_Lipo>
-2136.12190494384

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5194.57681669906

> <r_psp_Complex_vdW>
-4520.02530763364

> <r_psp_Receptor_Energy>
-34913.7467767908

> <r_psp_Receptor_Coulomb>
-26460.6384284261

> <r_psp_Receptor_Covalent>
4009.15534096923

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2113.48322815308

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5209.82433123801

> <r_psp_Receptor_vdW>
-4492.60599087205

> <r_psp_MMGBSA_dG_Bind(NS)>
-43.2837753056374

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.721950876341

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0065706055594319

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.1425026718794

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
24.095855750521

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-40.5084060342588

> <r_psp_Rec_Strain_Energy>
5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
-1.09139364212751e-011

> <r_psp_Rec_Strain_Covalent>
4.09272615797818e-012

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-2.72848410531878e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
2.72848410531878e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-2.04697032923978

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-3.07045549385966

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.2457831961755

> <i_psp_ExecuteFunction_Internal_Entry_Index>
82

> <b_m_m_glide_XPvisualizer>
1

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   270.374

> <r_qp_dipole>
     5.657

> <r_qp_SASA>
   561.797

> <r_qp_FOSA>
   335.980

> <r_qp_FISA>
    43.387

> <r_qp_PISA>
   182.429

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   965.486

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0331508

> <r_qp_ACxDN^.5/SA>
   0.0062933

> <r_qp_glob>
   0.8409107

> <r_qp_QPpolrz>
    32.943

> <r_qp_QPlogPC16>
     9.186

> <r_qp_QPlogPoct>
    14.972

> <r_qp_QPlogPw>
     7.558

> <r_qp_QPlogPo/w>
     3.969

> <r_qp_QPlogS>
    -5.055

> <r_qp_CIQPlogS>
    -4.074

> <r_qp_QPlogHERG>
    -4.976

> <r_qp_QPPCaco>
  3841.122

> <r_qp_QPlogBB>
     0.034

> <r_qp_QPPMDCK>
  2118.751

> <r_qp_QPlogKp>
    -1.484

> <r_qp_IP(eV)>
     8.335

> <r_qp_EA(eV)>
     0.366

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.570

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    45.833

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
20

> <r_qp_Jm>
0.0781582067663822

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
GR-6
                    3D
 Structure written by MMmdl.
 42 44  0  0  1  0            999 V2000
   -3.2794    1.7293   -0.0000 C   0  0  0  0  0  0
   -2.1572    0.8932   -0.0000 C   0  0  0  0  0  0
   -2.2569   -0.5253    0.0000 C   0  0  0  0  0  0
   -3.5385   -1.1036    0.0000 C   0  0  0  0  0  0
   -4.6598   -0.2757    0.0000 C   0  0  0  0  0  0
   -4.5293    1.1101   -0.0000 C   0  0  0  0  0  0
   -0.9203   -1.0633    0.0000 C   0  0  0  0  0  0
   -0.0453    0.0349   -0.0000 C   0  0  0  0  0  0
   -0.8149    1.1824   -0.0000 N   0  0  0  0  0  0
   -0.6219   -2.5523    0.0000 C   0  0  0  0  0  0
    1.4088    0.0564   -0.0000 C   0  0  0  0  0  0
    1.9631    1.2859    0.0000 N   0  0  0  0  0  0
    3.3988    1.5939   -0.0000 C   0  0  1  0  0  0
    3.7839    2.4199   -1.2554 C   0  0  0  0  0  0
    3.1304    3.8214   -1.2634 C   0  0  0  0  0  0
    3.5227    4.6215   -0.0000 C   0  0  2  0  0  0
    3.1305    3.8214    1.2635 C   0  0  0  0  0  0
    3.7838    2.4200    1.2554 C   0  0  0  0  0  0
    2.0728   -0.9800   -0.0000 O   0  0  0  0  0  0
    2.9107    6.0325    0.0000 C   0  0  0  0  0  0
   -3.1921    2.8059   -0.0000 H   0  0  0  0  0  0
   -3.6586   -2.1770    0.0000 H   0  0  0  0  0  0
   -5.6463   -0.7161    0.0000 H   0  0  0  0  0  0
   -5.4198    1.7215   -0.0000 H   0  0  0  0  0  0
   -0.3990    2.1021   -0.0000 H   0  0  0  0  0  0
    0.4365   -2.8019    0.0000 H   0  0  0  0  0  0
   -1.0535   -3.0383   -0.8752 H   0  0  0  0  0  0
   -1.0536   -3.0383    0.8752 H   0  0  0  0  0  0
    1.3481    2.0854    0.0000 H   0  0  0  0  0  0
    3.9805    0.6695   -0.0000 H   0  0  0  0  0  0
    4.8691    2.5222   -1.3073 H   0  0  0  0  0  0
    3.4992    1.8757   -2.1572 H   0  0  0  0  0  0
    3.4233    4.3713   -2.1589 H   0  0  0  0  0  0
    2.0445    3.7370   -1.3320 H   0  0  0  0  0  0
    4.6104    4.7172    0.0000 H   0  0  0  0  0  0
    3.4233    4.3713    2.1589 H   0  0  0  0  0  0
    2.0445    3.7370    1.3320 H   0  0  0  0  0  0
    3.4992    1.8757    2.1572 H   0  0  0  0  0  0
    4.8692    2.5222    1.3073 H   0  0  0  0  0  0
    1.8206    5.9956   -0.0000 H   0  0  0  0  0  0
    3.2239    6.5976   -0.8785 H   0  0  0  0  0  0
    3.2239    6.5976    0.8785 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  2  0  0  0
  1 21  1  0  0  0
  2  3  2  0  0  0
  2  9  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  4  5  2  0  0  0
  4 22  1  0  0  0
  5  6  1  0  0  0
  5 23  1  0  0  0
  6 24  1  0  0  0
  7  8  2  0  0  0
  7 10  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 25  1  0  0  0
 10 26  1  0  0  0
 10 27  1  0  0  0
 10 28  1  0  0  0
 11 12  1  0  0  0
 11 19  2  0  0  0
 12 13  1  0  0  0
 12 29  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 30  1  0  0  0
 14 15  1  0  0  0
 14 31  1  0  0  0
 14 32  1  0  0  0
 15 16  1  0  0  0
 15 33  1  0  0  0
 15 34  1  0  0  0
 16 17  1  0  0  0
 16 20  1  0  0  0
 16 35  1  0  0  0
 17 18  1  0  0  0
 17 36  1  0  0  0
 17 37  1  0  0  0
 18 38  1  0  0  0
 18 39  1  0  0  0
 20 40  1  0  0  0
 20 41  1  0  0  0
 20 42  1  0  0  0
M  END
> <s_m_entry_id>
7686

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34940.0934189624

> <r_psp_Prime_Solv_GB>
-5198.94955733755

> <r_psp_Prime_Coulomb>
-26471.3860962541

> <r_psp_Prime_vdW>
-4523.4282978913

> <r_psp_Prime_Covalent>
4035.55233438093

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2135.52983087533

> <s_psp_Prime_Energy_Force_Field>
OPLS3e

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.099436997451

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.391595726917

> <r_psp_Prime_Bond_SGB>
49992.5416125273

> <r_psp_Prime_Angle_Covalent>
2226.73651540184

> <r_psp_Prime_Angle_SGB>
-21644.991180766

> <r_psp_Prime_Torsion_Covalent>
1341.42422325217

> <r_psp_Prime_NB14_LJ>
4077.06177763995

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25553.894182228

> <r_psp_Prime_NB14_SGB>
-15622.4839565682

> <r_psp_Prime_NBShort_LJ>
-8192.6845362353

> <r_psp_Prime_NBShort_Lipo>
-2135.52983087533

> <r_psp_Prime_NBShort_Elec>
-53044.1503602425

> <r_psp_Prime_NBShort_SGB>
18022.4225771233

> <r_psp_Prime_NBLong_LJ>
-407.80553929595

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.87008176037

> <r_psp_Prime_NBLong_SGB>
-1173.41095088228

> <r_psp_Prime_Self_SGB>
-34773.0276587716

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
610

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NASF0zW0NIMl1bQ0gyXVtDQEBIXShbQ0gzXSlbQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.883759

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
GR-6-1

> <s_i_glide_gridfile>
glide-grid_1_oct_mmpl3_after_loop_refinement

> <i_i_glide_lignum>
5

> <i_i_glide_rotatable_bonds>
3

> <r_i_docking_score>
-8.28107915429687

> <r_i_glide_ligand_efficiency>
-0.414053957714844

> <r_i_glide_ligand_efficiency_sa>
-1.1239153559197

> <r_i_glide_ligand_efficiency_ln>
-2.07248098405034

> <r_glide_XP_GScore>
-8.28107915429687

> <r_i_glide_gscore>
-8.28107915429687

> <r_i_glide_evdw>
-38.5055694580078

> <r_i_glide_ecoul>
0.343457579612732

> <r_i_glide_energy>
-38.1621118783951

> <r_i_glide_einternal>
1.12708747386932

> <r_i_glide_emodel>
-51.5746150523322

> <r_glide_XP_HBond>
0

> <r_glide_XP_PhobEn>
-2.558668618425

> <r_glide_XP_PhobEnHB>
0

> <r_glide_XP_LowMW>
-0.5

> <r_glide_XP_RotPenal>
0.314570499084994

> <r_glide_XP_LipophilicEvdW>
-5.16511997899426

> <r_glide_XP_PhobEnPairHB>
0

> <r_glide_XP_Electro>
0.0257593184709549

> <r_glide_XP_Sitemap>
-0.4

> <r_glide_XP_Penalties>
0.00237962556643707

> <r_glide_XP_PiStack>
0

> <r_glide_XP_HBPenal>
0

> <r_glide_XP_ExposPenal>
0

> <r_glide_XP_PiCat>
0

> <r_glide_XP_ClBr>
0

> <r_glide_XP_Zpotr>
0

> <i_i_glide_confnum>
1

> <i_i_glide_posenum>
16

> <r_i_glide_eff_state_penalty>
0

> <i_glide_XP_PoseRank>
1

> <r_i_glide_rmsd_to_input>
108.769835942052

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
53091072d382a02838fa9506b469272e70f7a64cceb9d1c94b504db7

> <i_psp_number_heavy_atoms>
20

> <r_psp_MMGBSA_dG_Bind>
-42.4312590523768

> <r_psp_MMGBSA_dG_Bind_Coulomb>
1.65583630429319

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.80475387179831

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00183191427004203

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.4215069829561

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
15.6885138573562

> <r_psp_MMGBSA_dG_Bind_vdW>
-43.1570241886629

> <r_psp_Lig_Strain_Energy>
4.2093386922966

> <r_psp_Lig_Strain_Coulomb>
-0.238179945955224

> <r_psp_Lig_Strain_Covalent>
3.80495473990869

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0385280810851725

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.195344228079506

> <r_psp_Lig_Strain_vdW>
0.408691589178487

> <r_psp_Ligand_Energy>
16.084616880827

> <r_psp_Ligand_Coulomb>
-12.4035041323038

> <r_psp_Ligand_Covalent>
22.5922395399045

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.6250957392896

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-4.81373995689614

> <r_psp_Ligand_vdW>
12.3347171694121

> <r_psp_Complex_Energy>
-34940.0934189624

> <r_psp_Complex_Coulomb>
-26471.3860962541

> <r_psp_Complex_Covalent>
4035.55233438093

> <r_psp_Complex_Hbond>
-550.099436997451

> <r_psp_Complex_Lipo>
-2135.52983087533

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5198.94955733755

> <r_psp_Complex_vdW>
-4523.4282978913

> <r_psp_Receptor_Energy>
-34913.7467767908

> <r_psp_Receptor_Coulomb>
-26460.6384284261

> <r_psp_Receptor_Covalent>
4009.15534096923

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2113.48322815308

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5209.82433123801

> <r_psp_Receptor_vdW>
-4492.60599087205

> <r_psp_MMGBSA_dG_Bind(NS)>
-46.6405977447212

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
1.89401625025857

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868114461628

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00183191426981466

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.4600350640385

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
15.4931696292742

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-43.565715777846

> <r_psp_Rec_Strain_Energy>
5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
-1.09139364212751e-011

> <r_psp_Rec_Strain_Covalent>
4.09272615797818e-012

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-2.72848410531878e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
2.72848410531878e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-2.12156295261884

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-3.18234442892826

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.6191446642236

> <i_psp_ExecuteFunction_Internal_Entry_Index>
101

> <b_m_m_glide_XPvisualizer>
1

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   270.374

> <r_qp_dipole>
     5.989

> <r_qp_SASA>
   564.244

> <r_qp_FOSA>
   335.564

> <r_qp_FISA>
    44.683

> <r_qp_PISA>
   183.997

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   971.030

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0369356

> <r_qp_ACxDN^.5/SA>
   0.0062660

> <r_qp_glob>
   0.8404654

> <r_qp_QPpolrz>
    33.180

> <r_qp_QPlogPC16>
     9.260

> <r_qp_QPlogPoct>
    15.116

> <r_qp_QPlogPw>
     7.583

> <r_qp_QPlogPo/w>
     3.997

> <r_qp_QPlogS>
    -5.098

> <r_qp_CIQPlogS>
    -4.074

> <r_qp_QPlogHERG>
    -4.991

> <r_qp_QPPCaco>
  3733.992

> <r_qp_QPlogBB>
     0.021

> <r_qp_QPPMDCK>
  2054.952

> <r_qp_QPlogKp>
    -1.503

> <r_qp_IP(eV)>
     8.330

> <r_qp_EA(eV)>
     0.384

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.585

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    46.307

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
20

> <r_qp_Jm>
0.06776046561743

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
GR-13
                    3D
 Structure written by MMmdl.
 55 58  0  0  1  0            999 V2000
   -3.4425    1.7274   -0.3440 C   0  0  0  0  0  0
   -2.3805    0.8253   -0.2162 C   0  0  0  0  0  0
   -1.0356    1.2465   -0.0160 C   0  0  0  0  0  0
   -0.7723    2.6256    0.0577 C   0  0  0  0  0  0
   -1.8275    3.5279   -0.0650 C   0  0  0  0  0  0
   -3.1323    3.0848   -0.2620 C   0  0  0  0  0  0
   -0.2118    0.0665    0.0627 C   0  0  0  0  0  0
   -1.0745   -1.0308   -0.0627 C   0  0  0  0  0  0
   -2.3534   -0.5481   -0.2501 N   0  0  0  0  0  0
    1.2919    0.0732    0.2675 C   0  0  0  0  0  0
    1.9495   -0.0807   -1.1111 N   0  3  0  0  0  0
   -0.7437   -2.4426   -0.0924 C   0  0  0  0  0  0
   -1.7890   -3.2798    0.0684 N   0  0  0  0  0  0
   -1.7162   -4.7421    0.1043 C   0  0  0  0  0  0
   -1.0155   -5.3292    1.3593 C   0  0  0  0  0  0
   -1.0097   -6.8699    1.4039 C   0  0  0  0  0  0
   -2.4094   -7.4658    1.1850 C   0  0  0  0  0  0
   -3.0298   -6.9592   -0.1269 C   0  0  0  0  0  0
   -3.0758   -5.4199   -0.1933 C   0  0  0  0  0  0
    0.4149   -2.8266   -0.2606 O   0  0  0  0  0  0
    4.0880   -0.3543   -2.4512 C   0  0  0  0  0  0
    4.2388   -1.6411   -2.9756 C   0  0  0  0  0  0
    4.8029   -1.8154   -4.2366 C   0  0  0  0  0  0
    5.2204   -0.7036   -4.9654 C   0  0  0  0  0  0
    5.0811    0.5810   -4.4440 C   0  0  0  0  0  0
    4.5168    0.7565   -3.1830 C   0  0  0  0  0  0
    3.4818   -0.1668   -1.0716 C   0  0  0  0  0  0
   -4.4595    1.3976   -0.4977 H   0  0  0  0  0  0
    0.2331    2.9899    0.2086 H   0  0  0  0  0  0
   -1.6303    4.5886   -0.0068 H   0  0  0  0  0  0
   -3.9255    3.8126   -0.3539 H   0  0  0  0  0  0
   -3.1408   -1.1644   -0.3899 H   0  0  0  0  0  0
    1.6853    1.0035    0.6793 H   0  0  0  0  0  0
    1.6601   -0.7664    0.8586 H   0  0  0  0  0  0
   -2.6891   -2.8822    0.2925 H   0  0  0  0  0  0
   -1.0855   -5.0372   -0.7385 H   0  0  0  0  0  0
    0.0121   -4.9698    1.4269 H   0  0  0  0  0  0
   -1.5337   -4.9709    2.2503 H   0  0  0  0  0  0
   -0.3317   -7.2501    0.6381 H   0  0  0  0  0  0
   -0.6072   -7.2106    2.3588 H   0  0  0  0  0  0
   -2.3524   -8.5549    1.1733 H   0  0  0  0  0  0
   -3.0560   -7.2022    2.0234 H   0  0  0  0  0  0
   -2.4520   -7.3399   -0.9706 H   0  0  0  0  0  0
   -4.0357   -7.3649   -0.2421 H   0  0  0  0  0  0
   -3.8080   -5.0782    0.5402 H   0  0  0  0  0  0
   -3.4435   -5.1136   -1.1739 H   0  0  0  0  0  0
    3.9161   -2.5043   -2.4112 H   0  0  0  0  0  0
    4.9167   -2.8079   -4.6474 H   0  0  0  0  0  0
    5.6580   -0.8391   -5.9436 H   0  0  0  0  0  0
    5.4105    1.4366   -5.0152 H   0  0  0  0  0  0
    4.4116    1.7532   -2.7796 H   0  0  0  0  0  0
    3.8078    0.7595   -0.5950 H   0  0  0  0  0  0
    3.7036   -1.0067   -0.4104 H   0  0  0  0  0  0
    1.5954   -0.9247   -1.5393 H   0  0  0  0  0  0
    1.6801    0.6995   -1.6931 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  2  0  0  0
  1 28  1  0  0  0
  2  3  2  0  0  0
  2  9  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  4  5  2  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  6 31  1  0  0  0
  7  8  2  0  0  0
  7 10  1  0  0  0
  8  9  1  0  0  0
  8 12  1  0  0  0
  9 32  1  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 10 34  1  0  0  0
 11 27  1  0  0  0
 11 54  1  0  0  0
 11 55  1  0  0  0
 12 13  1  0  0  0
 12 20  2  0  0  0
 13 14  1  0  0  0
 13 35  1  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 15 38  1  0  0  0
 16 17  1  0  0  0
 16 39  1  0  0  0
 16 40  1  0  0  0
 17 18  1  0  0  0
 17 41  1  0  0  0
 17 42  1  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
 18 44  1  0  0  0
 19 45  1  0  0  0
 19 46  1  0  0  0
 21 26  1  0  0  0
 21 22  2  0  0  0
 21 27  1  0  0  0
 22 23  1  0  0  0
 22 47  1  0  0  0
 23 24  2  0  0  0
 23 48  1  0  0  0
 24 25  1  0  0  0
 24 49  1  0  0  0
 25 26  2  0  0  0
 25 50  1  0  0  0
 26 51  1  0  0  0
 27 52  1  0  0  0
 27 53  1  0  0  0
M  CHG  1  11   1
M  END
> <s_m_entry_id>
7938

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34941.2653607464

> <r_psp_Prime_Solv_GB>
-5265.24738041892

> <r_psp_Prime_Coulomb>
-26398.0472781083

> <r_psp_Prime_vdW>
-4521.70294301224

> <r_psp_Prime_Covalent>
4038.6333305019

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2148.55084217334

> <s_psp_Prime_Energy_Force_Field>
OPLS3e

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.097713489002

> <r_psp_Prime_Packing>
-55.8446424860814

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.641325616836

> <r_psp_Prime_Bond_SGB>
49977.9220808417

> <r_psp_Prime_Angle_Covalent>
2227.12565768845

> <r_psp_Prime_Angle_SGB>
-21641.3300360498

> <r_psp_Prime_Torsion_Covalent>
1343.86634719662

> <r_psp_Prime_NB14_LJ>
4086.28032789227

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25565.5703872017

> <r_psp_Prime_NB14_SGB>
-15608.064124936

> <r_psp_Prime_NBShort_LJ>
-8200.46696107385

> <r_psp_Prime_NBShort_Lipo>
-2148.55084217334

> <r_psp_Prime_NBShort_Elec>
-53034.0109233894

> <r_psp_Prime_NBShort_SGB>
17993.9414475049

> <r_psp_Prime_NBLong_LJ>
-407.516309830665

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1070.39325807938

> <r_psp_Prime_NBLong_SGB>
-1223.60714532714

> <r_psp_Prime_Self_SGB>
-34764.1096024525

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
862

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1bY0hdYzFbQ0gyXVtOSF1bQ0gyXWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_epik_Ionization_Penalty>
  0.0879

> <r_epik_Ionization_Penalty_Charging>
  0.0879

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0783

> <r_epik_Charging_Adjusted_Penalty>
0.16621511207091

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
42.990421

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
GR-13-1

> <s_i_glide_gridfile>
glide-grid_1_oct_mmpl3_after_loop_refinement

> <i_i_glide_lignum>
9

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.76957408746862

> <r_i_glide_ligand_efficiency>
-0.287762003239579

> <r_i_glide_ligand_efficiency_sa>
-0.863286008770319

> <r_i_glide_ligand_efficiency_ln>
-1.80862875612297

> <r_glide_XP_GScore>
-7.84787408746862

> <r_i_glide_gscore>
-7.84787408746862

> <r_i_glide_evdw>
-39.7540130615234

> <r_i_glide_ecoul>
-0.679929196834564

> <r_i_glide_energy>
-40.433942258358

> <r_i_glide_einternal>
3.87872505187988

> <r_i_glide_emodel>
-67.6460815089524

> <r_glide_XP_HBond>
0

> <r_glide_XP_PhobEn>
-2.7

> <r_glide_XP_PhobEnHB>
0

> <r_glide_XP_LowMW>
-0.291706933333333

> <r_glide_XP_RotPenal>
0.375791225104382

> <r_glide_XP_LipophilicEvdW>
-7.81045822621872

> <r_glide_XP_PhobEnPairHB>
0

> <r_glide_XP_Electro>
-0.0509946897625923

> <r_glide_XP_Sitemap>
-0.370523308557514

> <r_glide_XP_Penalties>
3.00001784529916

> <r_glide_XP_PiStack>
0

> <r_glide_XP_HBPenal>
0

> <r_glide_XP_ExposPenal>
0

> <r_glide_XP_PiCat>
0

> <r_glide_XP_ClBr>
0

> <r_glide_XP_Zpotr>
0

> <i_i_glide_confnum>
1

> <i_i_glide_posenum>
143

> <r_i_glide_eff_state_penalty>
0.0783

> <i_glide_XP_PoseRank>
1

> <r_i_glide_rmsd_to_input>
112.060859802965

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
91f734e1470177f158abe91f43157466a8fb2f0708555109d2a279f9

> <i_psp_number_heavy_atoms>
27

> <r_psp_MMGBSA_dG_Bind>
-53.066610691305

> <r_psp_MMGBSA_dG_Bind_Coulomb>
50.9026557964862

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.73445893146845

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.000108405820924418

> <r_psp_MMGBSA_dG_Bind_Lipo>
-31.1075415158225

> <r_psp_MMGBSA_dG_Bind_Packing>
-5.88725299621728e-008

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-33.570793602561

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.0252818362369

> <r_psp_Lig_Strain_Energy>
7.62949959741863

> <r_psp_Lig_Strain_Coulomb>
-2.76298566017301

> <r_psp_Lig_Strain_Covalent>
5.73465979958044

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.828733994349824

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
1.29511070942195

> <r_psp_Lig_Strain_vdW>
2.53398075423941

> <r_psp_Ligand_Energy>
25.5480267357545

> <r_psp_Ligand_Coulomb>
11.6884945213015

> <r_psp_Ligand_Covalent>
23.7435306012028

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-3.96007250444013

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-21.8522555783537

> <r_psp_Ligand_vdW>
15.928329696044

> <r_psp_Complex_Energy>
-34941.2653607464

> <r_psp_Complex_Coulomb>
-26398.0472781083

> <r_psp_Complex_Covalent>
4038.6333305019

> <r_psp_Complex_Hbond>
-550.097713489002

> <r_psp_Complex_Lipo>
-2148.55084217334

> <r_psp_Complex_Packing>
-55.8446424860814

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5265.24738041892

> <r_psp_Complex_vdW>
-4521.70294301224

> <r_psp_Receptor_Energy>
-34913.7467767908

> <r_psp_Receptor_Coulomb>
-26460.6384284261

> <r_psp_Receptor_Covalent>
4009.15534096923

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2113.48322815308

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5209.82433123801

> <r_psp_Receptor_vdW>
-4492.60599087205

> <r_psp_MMGBSA_dG_Bind(NS)>
-60.6961102887726

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
53.6656414566714

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.00020086811582587

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.000108405820697044

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-31.9362755101697

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-5.88725797001644e-008

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-34.865904311986

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-47.559262590481

> <r_psp_Rec_Strain_Energy>
5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
-1.09139364212751e-011

> <r_psp_Rec_Strain_Covalent>
4.09272615797818e-012

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-2.72848410531878e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
2.72848410531878e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.96543002560389

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.94814503840583

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-12.3530320974836

> <i_psp_ExecuteFunction_Internal_Entry_Index>
143

> <b_m_m_glide_XPvisualizer>
1

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   361.486

> <r_qp_dipole>
     6.173

> <r_qp_SASA>
   727.108

> <r_qp_FOSA>
   298.527

> <r_qp_FISA>
    49.197

> <r_qp_PISA>
   379.384

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1264.736

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0301326

> <r_qp_ACxDN^.5/SA>
   0.0095284

> <r_qp_glob>
   0.7778562

> <r_qp_QPpolrz>
    44.231

> <r_qp_QPlogPC16>
    13.777

> <r_qp_QPlogPoct>
    21.186

> <r_qp_QPlogPw>
    11.395

> <r_qp_QPlogPo/w>
     4.698

> <r_qp_QPlogS>
    -5.453

> <r_qp_CIQPlogS>
    -4.568

> <r_qp_QPlogHERG>
    -7.662

> <r_qp_QPPCaco>
   843.844

> <r_qp_QPlogBB>
     0.058

> <r_qp_QPPMDCK>
   455.541

> <r_qp_QPlogKp>
    -2.576

> <r_qp_IP(eV)>
     8.410

> <r_qp_EA(eV)>
     0.416

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.824

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    61.680

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
27

> <r_qp_Jm>
0.00338019155425328

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
GR-14
                    3D
 Structure written by MMmdl.
 49 51  0  0  1  0            999 V2000
   -3.3457    1.6891   -0.1121 C   0  0  0  0  0  0
   -2.2736    0.7899   -0.0960 C   0  0  0  0  0  0
   -0.9190    1.2132    0.0141 C   0  0  0  0  0  0
   -0.6557    2.5908    0.1095 C   0  0  0  0  0  0
   -1.7205    3.4901    0.0954 C   0  0  0  0  0  0
   -3.0350    3.0453   -0.0128 C   0  0  0  0  0  0
   -0.0872    0.0366   -0.0043 C   0  0  0  0  0  0
   -0.9519   -1.0616   -0.1050 C   0  0  0  0  0  0
   -2.2435   -0.5816   -0.1772 N   0  0  0  0  0  0
    1.4269    0.0473    0.0964 C   0  0  0  0  0  0
    1.9952   -0.0184   -1.3303 N   0  3  0  0  0  0
   -0.6167   -2.4686   -0.2127 C   0  0  0  0  0  0
   -1.6399   -3.3216    0.0002 N   0  0  0  0  0  0
   -1.5633   -4.7831   -0.0678 C   0  0  0  0  0  0
   -2.7301   -5.4865    0.6674 C   0  0  0  0  0  0
   -2.6743   -7.0253    0.5890 C   0  0  0  0  0  0
   -2.5097   -7.5306   -0.8535 C   0  0  0  0  0  0
   -1.2776   -6.9036   -1.5249 C   0  0  0  0  0  0
   -1.3118   -5.3632   -1.4859 C   0  0  0  0  0  0
    0.5313   -2.8357   -0.4693 O   0  0  0  0  0  0
    3.5288   -0.0702   -1.4082 C   0  0  0  0  0  0
    4.1110   -1.3625   -0.8682 C   0  0  0  0  0  0
    4.8986   -1.4511    0.2150 C   0  0  0  0  0  0
   -4.3707    1.3583   -0.1963 H   0  0  0  0  0  0
    0.3571    2.9565    0.1936 H   0  0  0  0  0  0
   -1.5233    4.5498    0.1697 H   0  0  0  0  0  0
   -3.8355    3.7709   -0.0201 H   0  0  0  0  0  0
   -3.0369   -1.1978   -0.2776 H   0  0  0  0  0  0
    1.8392    0.9570    0.5350 H   0  0  0  0  0  0
    1.8363   -0.8181    0.6180 H   0  0  0  0  0  0
   -2.5615   -2.9387    0.1491 H   0  0  0  0  0  0
   -0.6790   -5.0631    0.5106 H   0  0  0  0  0  0
   -2.7547   -5.1808    1.7145 H   0  0  0  0  0  0
   -3.6729   -5.1646    0.2221 H   0  0  0  0  0  0
   -1.8419   -7.3869    1.1948 H   0  0  0  0  0  0
   -3.5762   -7.4516    1.0304 H   0  0  0  0  0  0
   -2.4233   -8.6178   -0.8595 H   0  0  0  0  0  0
   -3.4040   -7.2923   -1.4313 H   0  0  0  0  0  0
   -0.3750   -7.2562   -1.0234 H   0  0  0  0  0  0
   -1.2025   -7.2466   -2.5575 H   0  0  0  0  0  0
   -2.1098   -5.0271   -2.1499 H   0  0  0  0  0  0
   -0.3780   -4.9791   -1.8981 H   0  0  0  0  0  0
    3.7531    0.0412   -2.4695 H   0  0  0  0  0  0
    3.8784    0.8136   -0.8715 H   0  0  0  0  0  0
    3.8660   -2.2625   -1.4144 H   0  0  0  0  0  0
    5.1702   -0.5759    0.7874 H   0  0  0  0  0  0
    5.2834   -2.4051    0.5448 H   0  0  0  0  0  0
    1.6232   -0.8379   -1.7895 H   0  0  0  0  0  0
    1.6730    0.7929   -1.8383 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  5  6  2  0  0  0
  5 26  1  0  0  0
  6 27  1  0  0  0
  7  8  2  0  0  0
  7 10  1  0  0  0
  8  9  1  0  0  0
  8 12  1  0  0  0
  9 28  1  0  0  0
 10 11  1  0  0  0
 10 29  1  0  0  0
 10 30  1  0  0  0
 11 21  1  0  0  0
 11 48  1  0  0  0
 11 49  1  0  0  0
 12 13  1  0  0  0
 12 20  2  0  0  0
 13 14  1  0  0  0
 13 31  1  0  0  0
 14 15  1  0  0  0
 14 19  1  0  0  0
 14 32  1  0  0  0
 15 16  1  0  0  0
 15 33  1  0  0  0
 15 34  1  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 16 36  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 17 38  1  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
 18 40  1  0  0  0
 19 41  1  0  0  0
 19 42  1  0  0  0
 21 22  1  0  0  0
 21 43  1  0  0  0
 21 44  1  0  0  0
 22 23  2  0  0  0
 22 45  1  0  0  0
 23 46  1  0  0  0
 23 47  1  0  0  0
M  CHG  1  11   1
M  END
> <s_m_entry_id>
7500

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34944.2198335958

> <r_psp_Prime_Solv_GB>
-5282.82617861472

> <r_psp_Prime_Coulomb>
-26386.2173075582

> <r_psp_Prime_vdW>
-4525.31726159965

> <r_psp_Prime_Covalent>
4037.29151439382

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2138.35066718779

> <s_psp_Prime_Energy_Force_Field>
OPLS3e

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.816287799627

> <r_psp_Prime_Packing>
-57.5757536692337

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.693876796887

> <r_psp_Prime_Bond_SGB>
49985.9622949943

> <r_psp_Prime_Angle_Covalent>
2225.42116086852

> <r_psp_Prime_Angle_SGB>
-21642.0777847109

> <r_psp_Prime_Torsion_Covalent>
1344.17647672841

> <r_psp_Prime_NB14_LJ>
4077.61900223664

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25568.854941233

> <r_psp_Prime_NB14_SGB>
-15617.3088797961

> <r_psp_Prime_NBShort_LJ>
-8195.53879905393

> <r_psp_Prime_NBShort_Lipo>
-2138.35066718779

> <r_psp_Prime_NBShort_Elec>
-53017.5499859173

> <r_psp_Prime_NBShort_SGB>
17983.232859351

> <r_psp_Prime_NBLong_LJ>
-407.397464782362

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1062.47773712613

> <r_psp_Prime_NBLong_SGB>
-1223.27417192178

> <r_psp_Prime_Self_SGB>
-34769.3604965312

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
424

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW05IXVtDSDJdW0NIXT1bQ0gyXSljKFtuSF0yKUMoPU8pW05IXVtDSF0zW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTM=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0104

> <r_epik_Ionization_Penalty_Charging>
  0.0104

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.0103731484996252

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.033231

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
GR-14-1

> <s_i_glide_gridfile>
glide-grid_1_oct_mmpl3_after_loop_refinement

> <i_i_glide_lignum>
10

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-10.3235655618801

> <r_i_glide_ligand_efficiency>
-0.448850676603482

> <r_i_glide_ligand_efficiency_sa>
-1.27647161674255

> <r_i_glide_ligand_efficiency_ln>
-2.49633176177968

> <r_glide_XP_GScore>
-10.3235655618801

> <r_i_glide_gscore>
-10.3235655618801

> <r_i_glide_evdw>
-37.5262718200684

> <r_i_glide_ecoul>
-1.23227953910828

> <r_i_glide_energy>
-38.7585513591766

> <r_i_glide_einternal>
7.89662170410156

> <r_i_glide_emodel>
-48.6347114390998

> <r_glide_XP_HBond>
-0.238457394914232

> <r_glide_XP_PhobEn>
-2.08757023506589

> <r_glide_XP_PhobEnHB>
0

> <r_glide_XP_LowMW>
-0.4585692

> <r_glide_XP_RotPenal>
0.399286177554751

> <r_glide_XP_LipophilicEvdW>
-6.242253329208

> <r_glide_XP_PhobEnPairHB>
0

> <r_glide_XP_Electro>
-1.39242096543312

> <r_glide_XP_Sitemap>
-0.303711861703507

> <r_glide_XP_Penalties>
0.000131246889906304

> <r_glide_XP_PiStack>
0

> <r_glide_XP_HBPenal>
0

> <r_glide_XP_ExposPenal>
0

> <r_glide_XP_PiCat>
0

> <r_glide_XP_ClBr>
0

> <r_glide_XP_Zpotr>
0

> <i_i_glide_confnum>
1

> <i_i_glide_posenum>
2

> <r_i_glide_eff_state_penalty>
0

> <i_glide_XP_PoseRank>
1

> <r_i_glide_rmsd_to_input>
108.746103572228

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
2267a8844768fd95e901849ccd37bccad9d06b8deaec8e1157becd94

> <i_psp_number_heavy_atoms>
23

> <r_psp_MMGBSA_dG_Bind>
-52.3151266743371

> <r_psp_MMGBSA_dG_Bind_Coulomb>
60.5520855740797

> <r_psp_MMGBSA_dG_Bind_Covalent>
7.76950412008136

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.718682716446324

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.2453924584042

> <r_psp_MMGBSA_dG_Bind_Packing>
-1.73111124202475

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-51.7757363624169

> <r_psp_MMGBSA_dG_Bind_vdW>
-43.1657935892708

> <r_psp_Lig_Strain_Energy>
9.70231534151601

> <r_psp_Lig_Strain_Coulomb>
-0.3770415519243

> <r_psp_Lig_Strain_Covalent>
7.76970498819168

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.322908796272788

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.263946354324787

> <r_psp_Lig_Strain_vdW>
2.89650705584616

> <r_psp_Ligand_Energy>
21.8420698693838

> <r_psp_Ligand_Coulomb>
13.8690352938065

> <r_psp_Ligand_Covalent>
20.3666693045049

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.62204657630426

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-21.2261110142965

> <r_psp_Ligand_vdW>
10.4545228616732

> <r_psp_Complex_Energy>
-34944.2198335958

> <r_psp_Complex_Coulomb>
-26386.2173075582

> <r_psp_Complex_Covalent>
4037.29151439382

> <r_psp_Complex_Hbond>
-550.816287799627

> <r_psp_Complex_Lipo>
-2138.35066718779

> <r_psp_Complex_Packing>
-57.5757536692337

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5282.82617861472

> <r_psp_Complex_vdW>
-4525.31726159965

> <r_psp_Receptor_Energy>
-34913.7467767908

> <r_psp_Receptor_Coulomb>
-26460.6384284261

> <r_psp_Receptor_Covalent>
4009.15534096923

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2113.48322815308

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5209.82433123801

> <r_psp_Receptor_vdW>
-4492.60599087205

> <r_psp_MMGBSA_dG_Bind(NS)>
-62.0174420159092

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
60.9291271260154

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868114461628

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.718682716446096

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.9224836621288

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-1.7311112420248

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-51.511790008095

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.0623006451215

> <r_psp_Rec_Strain_Energy>
5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
-1.09139364212751e-011

> <r_psp_Rec_Strain_Covalent>
4.09272615797818e-012

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-2.72848410531878e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
2.72848410531878e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-2.27457072497118

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-3.41185608745677

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-12.6502719971966

> <i_psp_ExecuteFunction_Internal_Entry_Index>
33

> <b_m_m_glide_XPvisualizer>
1

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   311.426

> <r_qp_dipole>
     5.961

> <r_qp_SASA>
   656.402

> <r_qp_FOSA>
   383.658

> <r_qp_FISA>
    58.531

> <r_qp_PISA>
   214.213

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1123.961

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0316174

> <r_qp_ACxDN^.5/SA>
   0.0105548

> <r_qp_glob>
   0.7964575

> <r_qp_QPpolrz>
    37.020

> <r_qp_QPlogPC16>
    11.255

> <r_qp_QPlogPoct>
    18.507

> <r_qp_QPlogPw>
    10.164

> <r_qp_QPlogPo/w>
     3.567

> <r_qp_QPlogS>
    -4.216

> <r_qp_CIQPlogS>
    -3.221

> <r_qp_QPlogHERG>
    -6.573

> <r_qp_QPPCaco>
   688.258

> <r_qp_QPlogBB>
    -0.015

> <r_qp_QPPMDCK>
   365.475

> <r_qp_QPlogKp>
    -3.330

> <r_qp_IP(eV)>
     8.389

> <r_qp_EA(eV)>
     0.399

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.459

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    62.351

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.00886376761983286

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
GR-15
                    3D
 Structure written by MMmdl.
 59 62  0  0  1  0            999 V2000
   -1.2406    4.8812   -1.7324 C   0  0  0  0  0  0
   -1.1900    3.7343   -0.9324 C   0  0  0  0  0  0
   -0.5251    2.5439   -1.3390 C   0  0  0  0  0  0
    0.1016    2.5261   -2.5972 C   0  0  0  0  0  0
    0.0526    3.6654   -3.3987 C   0  0  0  0  0  0
   -0.6044    4.8160   -2.9720 C   0  0  0  0  0  0
   -0.6599    1.5775   -0.2778 C   0  0  0  0  0  0
   -1.4219    2.1930    0.7256 C   0  0  0  0  0  0
   -1.7030    3.4806    0.3164 N   0  0  0  0  0  0
   -0.0743    0.1725   -0.3160 C   0  0  0  0  0  0
    1.4438    0.2243   -0.0679 N   0  3  0  0  0  0
   -1.8045    1.6762    2.0253 C   0  0  0  0  0  0
   -2.8065    2.3424    2.6357 N   0  0  0  0  0  0
   -3.3555    2.0332    3.9581 C   0  0  0  0  0  0
   -2.4025    2.3300    5.1469 C   0  0  0  0  0  0
   -3.0251    2.0397    6.5268 C   0  0  0  0  0  0
   -4.3989    2.7070    6.7002 C   0  0  0  0  0  0
   -5.3595    2.3052    5.5693 C   0  0  0  0  0  0
   -4.7772    2.6059    4.1741 C   0  0  0  0  0  0
   -1.2508    0.6909    2.5141 O   0  0  0  0  0  0
    1.8807    0.7317    1.3166 C   0  0  0  0  0  0
    3.3900    0.7439    1.4831 C   0  0  0  0  0  0
    4.0366   -0.3407    2.0778 C   0  0  0  0  0  0
    5.4192   -0.3208    2.2386 C   0  0  0  0  0  0
    6.1685    0.7775    1.8139 C   0  0  0  0  0  0
    5.5105    1.8704    1.2266 C   0  0  0  0  0  0
    4.1275    1.8537    1.0673 C   0  0  0  0  0  0
    7.5342    0.7041    2.0098 O   0  0  0  0  0  0
    8.3568    1.7852    1.5837 C   0  0  0  0  0  0
   -1.7463    5.7810   -1.4133 H   0  0  0  0  0  0
    0.6181    1.6438   -2.9452 H   0  0  0  0  0  0
    0.5325    3.6564   -4.3666 H   0  0  0  0  0  0
   -0.6216    5.6814   -3.6187 H   0  0  0  0  0  0
   -2.2234    4.1228    0.8962 H   0  0  0  0  0  0
   -0.4578   -0.5196    0.4331 H   0  0  0  0  0  0
   -0.1645   -0.3018   -1.2937 H   0  0  0  0  0  0
   -3.1733    3.1710    2.1915 H   0  0  0  0  0  0
   -3.5015    0.9499    3.9785 H   0  0  0  0  0  0
   -1.4785    1.7586    5.0486 H   0  0  0  0  0  0
   -2.1246    3.3848    5.1194 H   0  0  0  0  0  0
   -3.1291    0.9611    6.6557 H   0  0  0  0  0  0
   -2.3484    2.3738    7.3144 H   0  0  0  0  0  0
   -4.8263    2.4329    7.6656 H   0  0  0  0  0  0
   -4.2814    3.7917    6.7150 H   0  0  0  0  0  0
   -5.5809    1.2396    5.6457 H   0  0  0  0  0  0
   -6.3128    2.8210    5.6918 H   0  0  0  0  0  0
   -4.7437    3.6899    4.0535 H   0  0  0  0  0  0
   -5.4577    2.2240    3.4113 H   0  0  0  0  0  0
    1.4576    1.7326    1.4139 H   0  0  0  0  0  0
    1.3901    0.0686    2.0309 H   0  0  0  0  0  0
    3.4727   -1.1989    2.4136 H   0  0  0  0  0  0
    5.9139   -1.1652    2.6965 H   0  0  0  0  0  0
    6.0546    2.7397    0.8896 H   0  0  0  0  0  0
    3.6324    2.7017    0.6159 H   0  0  0  0  0  0
    9.3981    1.5565    1.8104 H   0  0  0  0  0  0
    8.1021    2.7107    2.1020 H   0  0  0  0  0  0
    8.2814    1.9447    0.5069 H   0  0  0  0  0  0
    1.8151   -0.7072   -0.1891 H   0  0  0  0  0  0
    1.8645    0.8103   -0.7748 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  2  0  0  0
  1 30  1  0  0  0
  2  3  2  0  0  0
  2  9  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  4  5  2  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  6 33  1  0  0  0
  7  8  2  0  0  0
  7 10  1  0  0  0
  8  9  1  0  0  0
  8 12  1  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 10 36  1  0  0  0
 11 21  1  0  0  0
 11 58  1  0  0  0
 11 59  1  0  0  0
 12 13  1  0  0  0
 12 20  2  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 15 40  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 16 42  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 17 44  1  0  0  0
 18 19  1  0  0  0
 18 45  1  0  0  0
 18 46  1  0  0  0
 19 47  1  0  0  0
 19 48  1  0  0  0
 21 22  1  0  0  0
 21 49  1  0  0  0
 21 50  1  0  0  0
 22 27  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 51  1  0  0  0
 24 25  2  0  0  0
 24 52  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 53  1  0  0  0
 27 54  1  0  0  0
 28 29  1  0  0  0
 29 55  1  0  0  0
 29 56  1  0  0  0
 29 57  1  0  0  0
M  CHG  1  11   1
M  END
> <s_m_entry_id>
7925

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34966.4364962323

> <r_psp_Prime_Solv_GB>
-5261.55474361395

> <r_psp_Prime_Coulomb>
-26423.6412834893

> <r_psp_Prime_vdW>
-4530.34047560321

> <r_psp_Prime_Covalent>
4047.16782505344

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2151.71767950855

> <s_psp_Prime_Energy_Force_Field>
OPLS3e

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.097605083181

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.155894816051

> <r_psp_Prime_Bond_SGB>
49973.4365749614

> <r_psp_Prime_Angle_Covalent>
2226.1360175528

> <r_psp_Prime_Angle_SGB>
-21642.4573189026

> <r_psp_Prime_Torsion_Covalent>
1352.87591268458

> <r_psp_Prime_NB14_LJ>
4089.50608288726

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25547.0880110905

> <r_psp_Prime_NB14_SGB>
-15605.6280546479

> <r_psp_Prime_NBShort_LJ>
-8212.33852154897

> <r_psp_Prime_NBShort_Lipo>
-2151.71767950855

> <r_psp_Prime_NBShort_Elec>
-53026.1328031032

> <r_psp_Prime_NBShort_SGB>
17984.9329374961

> <r_psp_Prime_NBLong_LJ>
-407.508036941501

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1055.40350852345

> <r_psp_Prime_NBLong_SGB>
-1211.13369328283

> <r_psp_Prime_Self_SGB>
-34760.7051892381

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
849

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdYyhPW0NIM10pW2NIXVtjSF1jMVtDSDJdW05IXVtDSDJdYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0782

> <r_epik_Ionization_Penalty_Charging>
  0.0782

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0692

> <r_epik_Charging_Adjusted_Penalty>
0.147399602182074

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
46.82223

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
GR-15-1

> <s_i_glide_gridfile>
glide-grid_1_oct_mmpl3_after_loop_refinement

> <i_i_glide_lignum>
11

> <i_i_glide_rotatable_bonds>
8

> <r_i_docking_score>
-8.51754361454118

> <r_i_glide_ligand_efficiency>
-0.29370840050142

> <r_i_glide_ligand_efficiency_sa>
-0.902365259692947

> <r_i_glide_ligand_efficiency_ln>
-1.95030150145967

> <r_glide_XP_GScore>
-8.58674361454118

> <r_i_glide_gscore>
-8.58674361454118

> <r_i_glide_evdw>
-47.0404319763184

> <r_i_glide_ecoul>
-2.55619931221008

> <r_i_glide_energy>
-49.5966312885284

> <r_i_glide_einternal>
15.0254545211792

> <r_i_glide_emodel>
-68.2011276267652

> <r_glide_XP_HBond>
0

> <r_glide_XP_PhobEn>
-2.7

> <r_glide_XP_PhobEnHB>
0

> <r_glide_XP_LowMW>
-0.191620333333333

> <r_glide_XP_RotPenal>
0.38020149787419

> <r_glide_XP_LipophilicEvdW>
-8.63918076634044

> <r_glide_XP_PhobEnPairHB>
0

> <r_glide_XP_Electro>
-0.191714948415756

> <r_glide_XP_Sitemap>
-0.244520296802794

> <r_glide_XP_Penalties>
3.00009123247695

> <r_glide_XP_PiStack>
0

> <r_glide_XP_HBPenal>
0

> <r_glide_XP_ExposPenal>
0

> <r_glide_XP_PiCat>
0

> <r_glide_XP_ClBr>
0

> <r_glide_XP_Zpotr>
0

> <i_i_glide_confnum>
1

> <i_i_glide_posenum>
30

> <r_i_glide_eff_state_penalty>
0.0692

> <i_glide_XP_PoseRank>
1

> <r_i_glide_rmsd_to_input>
109.403293345374

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
ce10ebbf821336b113a1c7f9843628c829487987ff79fe28d75acb08

> <i_psp_number_heavy_atoms>
29

> <r_psp_MMGBSA_dG_Bind>
-58.1559809960963

> <r_psp_MMGBSA_dG_Bind_Coulomb>
48.5873383519756

> <r_psp_MMGBSA_dG_Bind_Covalent>
12.8007195258606

> <r_psp_MMGBSA_dG_Bind_Hbond>
-2.27373675443232e-013

> <r_psp_MMGBSA_dG_Bind_Lipo>
-31.1726857873086

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-34.1285546866138

> <r_psp_MMGBSA_dG_Bind_vdW>
-54.2427984000697

> <r_psp_Lig_Strain_Energy>
26.7127128539246

> <r_psp_Lig_Strain_Coulomb>
7.03055922454181

> <r_psp_Lig_Strain_Covalent>
12.8009203939719

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
4.01356617534806

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-4.24596899558746

> <r_psp_Lig_Strain_vdW>
7.11363605565036

> <r_psp_Ligand_Energy>
5.46626155460622

> <r_psp_Ligand_Coulomb>
-11.5901934151548

> <r_psp_Ligand_Covalent>
25.2117645583454

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-7.0617655681655

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-17.6018576893258

> <r_psp_Ligand_vdW>
16.5083136689069

> <r_psp_Complex_Energy>
-34966.4364962323

> <r_psp_Complex_Coulomb>
-26423.6412834893

> <r_psp_Complex_Covalent>
4047.16782505344

> <r_psp_Complex_Hbond>
-550.097605083181

> <r_psp_Complex_Lipo>
-2151.71767950855

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5261.55474361395

> <r_psp_Complex_vdW>
-4530.34047560321

> <r_psp_Receptor_Energy>
-34913.7467767908

> <r_psp_Receptor_Coulomb>
-26460.6384284261

> <r_psp_Receptor_Covalent>
4009.15534096923

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2113.48322815308

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5209.82433123801

> <r_psp_Receptor_vdW>
-4492.60599087205

> <r_psp_MMGBSA_dG_Bind(NS)>
-84.8686938500759

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
41.5567791274443

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868115371122

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-35.1862519626538

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-29.8825856910289

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-61.3564344557244

> <r_psp_Rec_Strain_Energy>
5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
-1.09139364212751e-011

> <r_psp_Rec_Strain_Covalent>
4.09272615797818e-012

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-2.72848410531878e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
2.72848410531878e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-2.0053786550378

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-3.00806798255671

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-13.3162449396693

> <i_psp_ExecuteFunction_Internal_Entry_Index>
84

> <b_m_m_glide_XPvisualizer>
1

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   391.512

> <r_qp_dipole>
     8.288

> <r_qp_SASA>
   745.949

> <r_qp_FOSA>
   381.932

> <r_qp_FISA>
    55.235

> <r_qp_PISA>
   308.783

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1324.186

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.0518763

> <r_qp_ACxDN^.5/SA>
   0.0110292

> <r_qp_glob>
   0.7817867

> <r_qp_QPpolrz>
    45.294

> <r_qp_QPlogPC16>
    13.879

> <r_qp_QPlogPoct>
    22.178

> <r_qp_QPlogPw>
    11.519

> <r_qp_QPlogPo/w>
     4.663

> <r_qp_QPlogS>
    -5.404

> <r_qp_CIQPlogS>
    -4.903

> <r_qp_QPlogHERG>
    -7.262

> <r_qp_QPPCaco>
   739.623

> <r_qp_QPlogBB>
    -0.062

> <r_qp_QPPMDCK>
   395.044

> <r_qp_QPlogKp>
    -2.840

> <r_qp_IP(eV)>
     8.536

> <r_qp_EA(eV)>
     0.573

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.818

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    69.956

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
29

> <r_qp_Jm>
0.00222878748756843

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
GR-16
                    3D
 Structure written by MMmdl.
 56 59  0  0  1  0            999 V2000
   -3.4390    1.7545    0.3485 C   0  0  0  0  0  0
   -2.3559    0.8743    0.2485 C   0  0  0  0  0  0
   -1.0049    1.3207    0.2174 C   0  0  0  0  0  0
   -0.7567    2.7025    0.2927 C   0  0  0  0  0  0
   -1.8323    3.5830    0.3940 C   0  0  0  0  0  0
   -3.1432    3.1157    0.4206 C   0  0  0  0  0  0
   -0.1599    0.1593    0.0994 C   0  0  0  0  0  0
   -1.0107   -0.9537    0.0954 C   0  0  0  0  0  0
   -2.3109   -0.4961    0.1600 N   0  0  0  0  0  0
    1.3597    0.1953    0.0318 C   0  0  0  0  0  0
   -0.6655   -2.3556   -0.0407 C   0  0  0  0  0  0
   -1.6438   -3.2222    0.2937 N   0  0  0  0  0  0
   -1.5517   -4.6832    0.2384 C   0  0  0  0  0  0
   -2.6169   -5.3888    1.1126 C   0  0  0  0  0  0
   -2.5503   -6.9278    1.0507 C   0  0  0  0  0  0
   -2.5494   -7.4532   -0.3939 C   0  0  0  0  0  0
   -1.4125   -6.8232   -1.2147 C   0  0  0  0  0  0
   -1.4557   -5.2823   -1.1907 C   0  0  0  0  0  0
    0.4535   -2.7066   -0.4187 O   0  0  0  0  0  0
    1.8336   -0.0010   -1.4291 N   0  3  2  0  0  0
    3.3613   -0.2480   -1.4522 C   0  0  0  0  0  0
    3.8109   -0.5012   -2.9047 C   0  0  0  0  0  0
    3.4261    0.6481   -3.8580 C   0  0  1  0  0  0
    1.9118    0.9258   -3.7699 C   0  0  0  0  0  0
    1.4330    1.1948   -2.3296 C   0  0  0  0  0  0
    4.1665    1.8158   -3.5534 O   0  0  0  0  0  0
   -4.4612    1.4060    0.3705 H   0  0  0  0  0  0
    0.2530    3.0852    0.2711 H   0  0  0  0  0  0
   -1.6467    4.6458    0.4522 H   0  0  0  0  0  0
   -3.9528    3.8269    0.4995 H   0  0  0  0  0  0
   -3.1000   -1.1260    0.1448 H   0  0  0  0  0  0
    1.8038    1.1313    0.3752 H   0  0  0  0  0  0
    1.8093   -0.6222    0.5976 H   0  0  0  0  0  0
   -2.5514   -2.8515    0.5328 H   0  0  0  0  0  0
   -0.6034   -4.9428    0.7165 H   0  0  0  0  0  0
   -2.5261   -5.0672    2.1515 H   0  0  0  0  0  0
   -3.6087   -5.0854    0.7734 H   0  0  0  0  0  0
   -1.6485   -7.2710    1.5605 H   0  0  0  0  0  0
   -3.3892   -7.3566    1.6003 H   0  0  0  0  0  0
   -2.4501   -8.5394   -0.3948 H   0  0  0  0  0  0
   -3.5085   -7.2333   -0.8654 H   0  0  0  0  0  0
   -0.4530   -7.1626   -0.8211 H   0  0  0  0  0  0
   -1.4584   -7.1787   -2.2449 H   0  0  0  0  0  0
   -2.3268   -4.9623   -1.7647 H   0  0  0  0  0  0
   -0.5774   -4.8966   -1.7097 H   0  0  0  0  0  0
    3.8370    0.6303   -1.0124 H   0  0  0  0  0  0
    3.5542   -1.1170   -0.8212 H   0  0  0  0  0  0
    4.8911   -0.6531   -2.9253 H   0  0  0  0  0  0
    3.3761   -1.4356   -3.2629 H   0  0  0  0  0  0
    3.6858    0.3740   -4.8816 H   0  0  0  0  0  0
    1.6551    1.7794   -4.3994 H   0  0  0  0  0  0
    1.3604    0.0801   -4.1839 H   0  0  0  0  0  0
    0.3475    1.2841   -2.2933 H   0  0  0  0  0  0
    1.8829    2.0896   -1.8963 H   0  0  0  0  0  0
    3.9718    2.0775   -2.6508 H   0  0  0  0  0  0
    1.3893   -0.8326   -1.7937 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  2  0  0  0
  1 27  1  0  0  0
  2  3  2  0  0  0
  2  9  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  4  5  2  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  6 30  1  0  0  0
  7  8  2  0  0  0
  7 10  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 31  1  0  0  0
 10 20  1  0  0  0
 10 32  1  0  0  0
 10 33  1  0  0  0
 11 12  1  0  0  0
 11 19  2  0  0  0
 12 13  1  0  0  0
 12 34  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 35  1  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 15 39  1  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
 16 41  1  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 17 43  1  0  0  0
 18 44  1  0  0  0
 18 45  1  0  0  0
 20 25  1  0  0  0
 20 21  1  0  0  0
 20 56  1  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 21 47  1  0  0  0
 22 23  1  0  0  0
 22 48  1  0  0  0
 22 49  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 23 50  1  0  0  0
 24 25  1  0  0  0
 24 51  1  0  0  0
 24 52  1  0  0  0
 25 53  1  0  0  0
 25 54  1  0  0  0
 26 55  1  0  0  0
M  CHG  1  20   1
M  END
> <s_m_entry_id>
7274

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34948.772045584

> <r_psp_Prime_Solv_GB>
-5275.28191776366

> <r_psp_Prime_Coulomb>
-26408.9978216054

> <r_psp_Prime_vdW>
-4513.27561726617

> <r_psp_Prime_Covalent>
4040.63810796204

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2145.50367258566

> <s_psp_Prime_Energy_Force_Field>
OPLS3e

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.098589918757

> <r_psp_Prime_Packing>
-55.8446428461123

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.287487372101

> <r_psp_Prime_Bond_SGB>
49991.3623261916

> <r_psp_Prime_Angle_Covalent>
2229.43812982804

> <r_psp_Prime_Angle_SGB>
-21652.2767217406

> <r_psp_Prime_Torsion_Covalent>
1343.91249076189

> <r_psp_Prime_NB14_LJ>
4083.51084486845

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25523.4229557479

> <r_psp_Prime_NB14_SGB>
-15597.5942673263

> <r_psp_Prime_NBShort_LJ>
-8189.33753695099

> <r_psp_Prime_NBShort_Lipo>
-2145.50367258566

> <r_psp_Prime_NBShort_Elec>
-53016.8074732925

> <r_psp_Prime_NBShort_SGB>
17996.2673772451

> <r_psp_Prime_NBLong_LJ>
-407.448925183629

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1084.38669593929

> <r_psp_Prime_NBLong_SGB>
-1241.03009443335

> <r_psp_Prime_Self_SGB>
-34772.0105377

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
198

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIMl0xW0NIMl1bQ0hdKFtPSF0pW0NIMl1bQ0gyXU4xW0NIMl1jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_epik_Ionization_Penalty>
  0.0441

> <r_epik_Ionization_Penalty_Charging>
  0.0441

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0373

> <r_epik_Charging_Adjusted_Penalty>
0.0814057104876503

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
39.555147

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
GR-16-1

> <s_i_glide_gridfile>
glide-grid_1_oct_mmpl3_after_loop_refinement

> <i_i_glide_lignum>
13

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-7.12219238267582

> <r_i_glide_ligand_efficiency>
-0.273930476256762

> <r_i_glide_ligand_efficiency_sa>
-0.811517958046282

> <r_i_glide_ligand_efficiency_ln>
-1.67262351125208

> <r_glide_XP_GScore>
-7.15949238267582

> <r_i_glide_gscore>
-7.15949238267582

> <r_i_glide_evdw>
-37.4572601318359

> <r_i_glide_ecoul>
-0.59072470664978

> <r_i_glide_energy>
-38.0479848384857

> <r_i_glide_einternal>
5.1046028137207

> <r_i_glide_emodel>
-52.9914353061745

> <r_glide_XP_HBond>
0

> <r_glide_XP_PhobEn>
-2.66417592119314

> <r_glide_XP_PhobEnHB>
0

> <r_glide_XP_LowMW>
-0.311727333333333

> <r_glide_XP_RotPenal>
0.322625352283035

> <r_glide_XP_LipophilicEvdW>
-7.06191678207598

> <r_glide_XP_PhobEnPairHB>
0

> <r_glide_XP_Electro>
-0.0443043529987335

> <r_glide_XP_Sitemap>
-0.4

> <r_glide_XP_Penalties>
3.00000665464233

> <r_glide_XP_PiStack>
0

> <r_glide_XP_HBPenal>
0

> <r_glide_XP_ExposPenal>
0

> <r_glide_XP_PiCat>
0

> <r_glide_XP_ClBr>
0

> <r_glide_XP_Zpotr>
0

> <i_i_glide_confnum>
1

> <i_i_glide_posenum>
283

> <r_i_glide_eff_state_penalty>
0.0373

> <i_glide_XP_PoseRank>
1

> <r_i_glide_rmsd_to_input>
112.686899690085

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
9e3d0ea7633d44ee35f2a8557d7d4a0dfb72a8a036520d533c856c21

> <i_psp_number_heavy_atoms>
26

> <r_psp_MMGBSA_dG_Bind>
-42.6960807682044

> <r_psp_MMGBSA_dG_Bind_Coulomb>
57.1779062943206

> <r_psp_MMGBSA_dG_Bind_Covalent>
8.01665344532012

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.000984835575991383

> <r_psp_MMGBSA_dG_Bind_Lipo>
-30.1652800028978

> <r_psp_MMGBSA_dG_Bind_Packing>
-4.18903432830575e-007

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-42.6609278240894

> <r_psp_MMGBSA_dG_Bind_vdW>
-35.0634474264334

> <r_psp_Lig_Strain_Energy>
11.9585644922821

> <r_psp_Lig_Strain_Coulomb>
0.00349611414789486

> <r_psp_Lig_Strain_Covalent>
8.01685431343154

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.373927537548919

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.200304876953709

> <r_psp_Lig_Strain_vdW>
4.51244647920525

> <r_psp_Ligand_Energy>
7.67081197497839

> <r_psp_Ligand_Coulomb>
-5.53729947358008

> <r_psp_Ligand_Covalent>
23.4661135474859

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.85516442967949

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-22.796658701563

> <r_psp_Ligand_vdW>
14.3938210323151

> <r_psp_Complex_Energy>
-34948.772045584

> <r_psp_Complex_Coulomb>
-26408.9978216054

> <r_psp_Complex_Covalent>
4040.63810796204

> <r_psp_Complex_Hbond>
-550.098589918757

> <r_psp_Complex_Lipo>
-2145.50367258566

> <r_psp_Complex_Packing>
-55.8446428461123

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5275.28191776366

> <r_psp_Complex_vdW>
-4513.27561726617

> <r_psp_Receptor_Energy>
-34913.7467767908

> <r_psp_Receptor_Coulomb>
-26460.6384284261

> <r_psp_Receptor_Covalent>
4009.15534096923

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2113.48322815308

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5209.82433123801

> <r_psp_Receptor_vdW>
-4492.60599087205

> <r_psp_MMGBSA_dG_Bind(NS)>
-54.6546452605326

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
57.1744101801814

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.00020086811582587

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.000984835575764009

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-29.7913524653463

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-4.18903482568567e-007

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-42.4606229471392

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-39.5758939056432

> <r_psp_Rec_Strain_Energy>
5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
-1.09139364212751e-011

> <r_psp_Rec_Strain_Covalent>
4.09272615797818e-012

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-2.72848410531878e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
2.72848410531878e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.64215695262325

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.46323542893487

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.027034471145

> <i_psp_ExecuteFunction_Internal_Entry_Index>
158

> <b_m_m_glide_XPvisualizer>
1

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   355.479

> <r_qp_dipole>
     7.739

> <r_qp_SASA>
   683.353

> <r_qp_FOSA>
   433.680

> <r_qp_FISA>
    84.113

> <r_qp_PISA>
   165.560

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1208.889

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     6.200

> <r_qp_dip^2/V>
   0.0495421

> <r_qp_ACxDN^.5/SA>
   0.0157147

> <r_qp_glob>
   0.8031145

> <r_qp_QPpolrz>
    40.596

> <r_qp_QPlogPC16>
    11.911

> <r_qp_QPlogPoct>
    21.324

> <r_qp_QPlogPw>
    12.460

> <r_qp_QPlogPo/w>
     3.045

> <r_qp_QPlogS>
    -4.253

> <r_qp_CIQPlogS>
    -3.367

> <r_qp_QPlogHERG>
    -6.234

> <r_qp_QPPCaco>
   393.696

> <r_qp_QPlogBB>
    -0.209

> <r_qp_QPPMDCK>
   199.824

> <r_qp_QPlogKp>
    -4.069

> <r_qp_IP(eV)>
     8.457

> <r_qp_EA(eV)>
     0.462

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.384

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    91.221

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    74.311

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
11

> <i_qp_#nonHatm>
26

> <r_qp_Jm>
0.00169365067624807

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
GR-17
                    3D
 Structure written by MMmdl.
 55 58  0  0  1  0            999 V2000
   -3.3280    1.7629   -0.3206 C   0  0  0  0  0  0
   -2.2705    0.8512   -0.2273 C   0  0  0  0  0  0
   -0.9072    1.2577   -0.2095 C   0  0  0  0  0  0
   -0.6181    2.6309   -0.2938 C   0  0  0  0  0  0
   -1.6678    3.5426   -0.3909 C   0  0  0  0  0  0
   -2.9922    3.1143   -0.4023 C   0  0  0  0  0  0
   -0.0943    0.0738   -0.0915 C   0  0  0  0  0  0
   -0.9773   -1.0151   -0.0746 C   0  0  0  0  0  0
   -2.2639   -0.5195   -0.1336 N   0  0  0  0  0  0
    1.4264    0.0842   -0.0199 C   0  0  0  0  0  0
   -0.6801   -2.4262    0.0745 C   0  0  0  0  0  0
   -1.6718   -3.2624   -0.2962 N   0  0  0  0  0  0
   -1.6239   -4.7253   -0.2365 C   0  0  0  0  0  0
   -1.5923   -5.3243    1.1954 C   0  0  0  0  0  0
   -1.5858   -6.8656    1.2208 C   0  0  0  0  0  0
   -2.7088   -7.4690    0.3623 C   0  0  0  0  0  0
   -2.6490   -6.9443   -1.0816 C   0  0  0  0  0  0
   -2.6772   -5.4042   -1.1454 C   0  0  0  0  0  0
    0.4108   -2.8132    0.4947 O   0  0  0  0  0  0
    1.8891    0.5991    1.3651 N   0  3  0  0  0  0
    1.4800   -0.3632    2.5082 C   0  0  0  0  0  0
    1.9208    0.2383    3.8544 C   0  0  0  0  0  0
    3.4282    0.5412    3.8852 C   0  0  0  0  0  0
    3.8516    1.4285    2.7019 C   0  0  0  0  0  0
    3.4183    0.8349    1.3494 C   0  0  0  0  0  0
   -4.3603    1.4449   -0.3303 H   0  0  0  0  0  0
    0.4033    2.9821   -0.2838 H   0  0  0  0  0  0
   -1.4509    4.5989   -0.4568 H   0  0  0  0  0  0
   -3.7806    3.8492   -0.4767 H   0  0  0  0  0  0
   -3.0706   -1.1264   -0.1088 H   0  0  0  0  0  0
    1.9062   -0.8858   -0.1524 H   0  0  0  0  0  0
    1.8554    0.7736   -0.7486 H   0  0  0  0  0  0
   -2.5575   -2.8649   -0.5714 H   0  0  0  0  0  0
   -0.6672   -5.0111   -0.6819 H   0  0  0  0  0  0
   -0.7236   -4.9592    1.7446 H   0  0  0  0  0  0
   -2.4746   -4.9826    1.7389 H   0  0  0  0  0  0
   -0.6218   -7.2275    0.8596 H   0  0  0  0  0  0
   -1.6742   -7.2187    2.2490 H   0  0  0  0  0  0
   -2.6347   -8.5572    0.3658 H   0  0  0  0  0  0
   -3.6777   -7.2271    0.8018 H   0  0  0  0  0  0
   -1.7386   -7.3084   -1.5607 H   0  0  0  0  0  0
   -3.4785   -7.3537   -1.6595 H   0  0  0  0  0  0
   -3.6717   -5.0758   -0.8387 H   0  0  0  0  0  0
   -2.5449   -5.0851   -2.1804 H   0  0  0  0  0  0
    0.3976   -0.4850    2.4696 H   0  0  0  0  0  0
    1.9593   -1.3225    2.3057 H   0  0  0  0  0  0
    1.3563    1.1520    4.0467 H   0  0  0  0  0  0
    1.6669   -0.4495    4.6617 H   0  0  0  0  0  0
    3.6910    1.0262    4.8263 H   0  0  0  0  0  0
    3.9885   -0.3949    3.8585 H   0  0  0  0  0  0
    3.4225    2.4251    2.8159 H   0  0  0  0  0  0
    4.9338    1.5619    2.7114 H   0  0  0  0  0  0
    3.8895   -0.1296    1.1506 H   0  0  0  0  0  0
    3.6324    1.5186    0.5266 H   0  0  0  0  0  0
    1.4450    1.4905    1.5342 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  2  0  0  0
  1 26  1  0  0  0
  2  3  2  0  0  0
  2  9  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  4  5  2  0  0  0
  4 27  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  6 29  1  0  0  0
  7  8  2  0  0  0
  7 10  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 30  1  0  0  0
 10 20  1  0  0  0
 10 31  1  0  0  0
 10 32  1  0  0  0
 11 12  1  0  0  0
 11 19  2  0  0  0
 12 13  1  0  0  0
 12 33  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 14 36  1  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 15 38  1  0  0  0
 16 17  1  0  0  0
 16 39  1  0  0  0
 16 40  1  0  0  0
 17 18  1  0  0  0
 17 41  1  0  0  0
 17 42  1  0  0  0
 18 43  1  0  0  0
 18 44  1  0  0  0
 20 25  1  0  0  0
 20 21  1  0  0  0
 20 55  1  0  0  0
 21 22  1  0  0  0
 21 45  1  0  0  0
 21 46  1  0  0  0
 22 23  1  0  0  0
 22 47  1  0  0  0
 22 48  1  0  0  0
 23 24  1  0  0  0
 23 49  1  0  0  0
 23 50  1  0  0  0
 24 25  1  0  0  0
 24 51  1  0  0  0
 24 52  1  0  0  0
 25 53  1  0  0  0
 25 54  1  0  0  0
M  CHG  1  20   1
M  END
> <s_m_entry_id>
7720

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34931.6120755765

> <r_psp_Prime_Solv_GB>
-5281.71399156431

> <r_psp_Prime_Coulomb>
-26385.2543315736

> <r_psp_Prime_vdW>
-4519.81674742635

> <r_psp_Prime_Covalent>
4045.14804231227

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2143.22833977759

> <s_psp_Prime_Energy_Force_Field>
OPLS3e

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.494173559436

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.665321864229

> <r_psp_Prime_Bond_SGB>
49977.0713540652

> <r_psp_Prime_Angle_Covalent>
2228.43017986081

> <r_psp_Prime_Angle_SGB>
-21637.8011546912

> <r_psp_Prime_Torsion_Covalent>
1349.05254058723

> <r_psp_Prime_NB14_LJ>
4082.53099080521

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25562.5910485973

> <r_psp_Prime_NB14_SGB>
-15611.3063007902

> <r_psp_Prime_NBShort_LJ>
-8195.25720811045

> <r_psp_Prime_NBShort_Lipo>
-2143.22833977759

> <r_psp_Prime_NBShort_Elec>
-53013.8233844701

> <r_psp_Prime_NBShort_SGB>
17979.3142147239

> <r_psp_Prime_NBLong_LJ>
-407.090530121106

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1065.97800429919

> <r_psp_Prime_NBLong_SGB>
-1226.33225006486

> <r_psp_Prime_Self_SGB>
-34762.6598548072

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
644

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIMl0xW0NIMl1bQ0gyXVtDSDJdW0NIMl1OMVtDSDJdYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0118

> <r_epik_Ionization_Penalty_Charging>
  0.0118

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.0117614320117395

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
42.598282

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
GR-17-1

> <s_i_glide_gridfile>
glide-grid_1_oct_mmpl3_after_loop_refinement

> <i_i_glide_lignum>
14

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-6.34048346719644

> <r_i_glide_ligand_efficiency>
-0.253619338687858

> <r_i_glide_ligand_efficiency_sa>
-0.741587444281419

> <r_i_glide_ligand_efficiency_ln>
-1.50288459068229

> <r_glide_XP_GScore>
-6.34048346719644

> <r_i_glide_gscore>
-6.34048346719644

> <r_i_glide_evdw>
-38.9224853515625

> <r_i_glide_ecoul>
-1.30703663825989

> <r_i_glide_energy>
-40.2295219898224

> <r_i_glide_einternal>
11.4484977722168

> <r_i_glide_emodel>
-45.4965516608408

> <r_glide_XP_HBond>
0

> <r_glide_XP_PhobEn>
-2.44100021584475

> <r_glide_XP_PhobEnHB>
0

> <r_glide_XP_LowMW>
-0.365058666666666

> <r_glide_XP_RotPenal>
0.35005484484228

> <r_glide_XP_LipophilicEvdW>
-6.53631993527603

> <r_glide_XP_PhobEnPairHB>
0

> <r_glide_XP_Electro>
-0.0980277478694916

> <r_glide_XP_Sitemap>
-0.25344086589107

> <r_glide_XP_Penalties>
3.00330911950928

> <r_glide_XP_PiStack>
0

> <r_glide_XP_HBPenal>
0

> <r_glide_XP_ExposPenal>
0

> <r_glide_XP_PiCat>
0

> <r_glide_XP_ClBr>
0

> <r_glide_XP_Zpotr>
0

> <i_i_glide_confnum>
1

> <i_i_glide_posenum>
1

> <r_i_glide_eff_state_penalty>
0

> <i_glide_XP_PoseRank>
1

> <r_i_glide_rmsd_to_input>
109.563937269966

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
b539836638341e816bed1aebc3d083e96cccfd189f5f107b1d2a8df3

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-54.200893260022

> <r_psp_MMGBSA_dG_Bind_Coulomb>
58.1176797425978

> <r_psp_MMGBSA_dG_Bind_Covalent>
9.57893435365895

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.39656847625497

> <r_psp_MMGBSA_dG_Bind_Lipo>
-28.0592133919718

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-53.5455260661547

> <r_psp_MMGBSA_dG_Bind_vdW>
-39.896199421958

> <r_psp_Lig_Strain_Energy>
16.1714690987378

> <r_psp_Lig_Strain_Coulomb>
2.95043672430494

> <r_psp_Lig_Strain_Covalent>
9.57913522177137

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.137761170241298

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.6254898145237

> <r_psp_Lig_Strain_vdW>
5.40514813742649

> <r_psp_Ligand_Energy>
36.3355944742893

> <r_psp_Ligand_Coulomb>
17.2664171099183

> <r_psp_Ligand_Covalent>
26.4137669893856

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.68589823253618

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-18.3441342601412

> <r_psp_Ligand_vdW>
12.6854428676628

> <r_psp_Complex_Energy>
-34931.6120755765

> <r_psp_Complex_Coulomb>
-26385.2543315736

> <r_psp_Complex_Covalent>
4045.14804231227

> <r_psp_Complex_Hbond>
-550.494173559436

> <r_psp_Complex_Lipo>
-2143.22833977759

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5281.71399156431

> <r_psp_Complex_vdW>
-4519.81674742635

> <r_psp_Receptor_Energy>
-34913.7467767908

> <r_psp_Receptor_Coulomb>
-26460.6384284261

> <r_psp_Receptor_Covalent>
4009.15534096923

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2113.48322815308

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5209.82433123801

> <r_psp_Receptor_vdW>
-4492.60599087205

> <r_psp_MMGBSA_dG_Bind(NS)>
-70.3723623588157

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
55.1672430183025

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868116280617

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.396568476254743

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-27.9214522217276

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-51.9200362516331

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-45.3013475593898

> <r_psp_Rec_Strain_Energy>
5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
-1.09139364212751e-011

> <r_psp_Rec_Strain_Covalent>
4.09272615797818e-012

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-2.72848410531878e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
2.72848410531878e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-2.16803573040088

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-3.25205359560132

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-12.8472359723257

> <i_psp_ExecuteFunction_Internal_Entry_Index>
176

> <b_m_m_glide_XPvisualizer>
1

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   339.480

> <r_qp_dipole>
     5.808

> <r_qp_SASA>
   675.413

> <r_qp_FOSA>
   466.115

> <r_qp_FISA>
    42.329

> <r_qp_PISA>
   166.969

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1191.478

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0283148

> <r_qp_ACxDN^.5/SA>
   0.0094223

> <r_qp_glob>
   0.8047356

> <r_qp_QPpolrz>
    40.555

> <r_qp_QPlogPC16>
    11.230

> <r_qp_QPlogPoct>
    18.477

> <r_qp_QPlogPw>
     9.248

> <r_qp_QPlogPo/w>
     4.071

> <r_qp_QPlogS>
    -4.928

> <r_qp_CIQPlogS>
    -3.741

> <r_qp_QPlogHERG>
    -6.214

> <r_qp_QPPCaco>
   980.381

> <r_qp_QPlogBB>
     0.285

> <r_qp_QPPMDCK>
   535.709

> <r_qp_QPlogKp>
    -3.390

> <r_qp_IP(eV)>
     8.331

> <r_qp_EA(eV)>
     0.375

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.742

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    52.640

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
11

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0016322459026627

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
GR-19
                    3D
 Structure written by MMmdl.
 54 56  0  0  1  0            999 V2000
   -1.6628    4.6827    1.7190 C   0  0  0  0  0  0
   -1.2917    3.6439    0.8579 C   0  0  0  0  0  0
   -0.9592    2.3416    1.3254 C   0  0  0  0  0  0
   -1.0124    2.0955    2.7087 C   0  0  0  0  0  0
   -1.3840    3.1261    3.5701 C   0  0  0  0  0  0
   -1.7005    4.3909    3.0825 C   0  0  0  0  0  0
   -0.6144    1.5366    0.1805 C   0  0  0  0  0  0
   -0.7804    2.3539   -0.9456 C   0  0  0  0  0  0
   -1.1612    3.6066   -0.5092 N   0  0  0  0  0  0
   -0.1931    0.0748    0.2455 C   0  0  0  0  0  0
   -0.5336    2.0372   -2.3397 C   0  0  0  0  0  0
   -1.0211    2.9291   -3.2265 N   0  0  0  0  0  0
   -0.8781    2.8555   -4.6821 C   0  0  0  0  0  0
   -1.9320    3.7028   -5.4355 C   0  0  0  0  0  0
   -1.7786    3.6658   -6.9688 C   0  0  0  0  0  0
   -0.3457    3.9939   -7.4180 C   0  0  0  0  0  0
    0.6755    3.0629   -6.7449 C   0  0  0  0  0  0
    0.5645    3.0850   -5.2076 C   0  0  0  0  0  0
    0.0704    1.0156   -2.6693 O   0  0  0  0  0  0
    1.3313   -0.0682   -0.0052 N   0  3  0  0  0  0
    1.7412   -1.5437   -0.2500 C   0  0  0  0  0  0
    1.2735   -2.0364   -1.6303 C   0  0  0  0  0  0
    2.1853    0.5996    1.1049 C   0  0  0  0  0  0
    3.6120    0.8953    0.6114 C   0  0  0  0  0  0
   -1.9109    5.6688    1.3548 H   0  0  0  0  0  0
   -0.7673    1.1222    3.1073 H   0  0  0  0  0  0
   -1.4262    2.9419    4.6337 H   0  0  0  0  0  0
   -1.9832    5.1666    3.7795 H   0  0  0  0  0  0
   -1.3166    4.3703   -1.1510 H   0  0  0  0  0  0
   -0.3786   -0.4035    1.2086 H   0  0  0  0  0  0
   -0.6924   -0.5090   -0.5255 H   0  0  0  0  0  0
   -1.4597    3.7662   -2.8727 H   0  0  0  0  0  0
   -1.1185    1.8259   -4.9603 H   0  0  0  0  0  0
   -2.9388    3.3780   -5.1676 H   0  0  0  0  0  0
   -1.8398    4.7429   -5.1180 H   0  0  0  0  0  0
   -2.0543    2.6756   -7.3353 H   0  0  0  0  0  0
   -2.4802    4.3637   -7.4278 H   0  0  0  0  0  0
   -0.2675    3.9099   -8.5027 H   0  0  0  0  0  0
   -0.1131    5.0318   -7.1746 H   0  0  0  0  0  0
    0.5242    2.0428   -7.1016 H   0  0  0  0  0  0
    1.6861    3.3412   -7.0465 H   0  0  0  0  0  0
    0.9127    4.0595   -4.8615 H   0  0  0  0  0  0
    1.2460    2.3413   -4.7924 H   0  0  0  0  0  0
    2.8278   -1.5806   -0.2043 H   0  0  0  0  0  0
    1.3350   -2.1246    0.5798 H   0  0  0  0  0  0
    1.6784   -3.0278   -1.8346 H   0  0  0  0  0  0
    1.6167   -1.3756   -2.4274 H   0  0  0  0  0  0
    0.1897   -2.1186   -1.7035 H   0  0  0  0  0  0
    1.6969    1.5389    1.3585 H   0  0  0  0  0  0
    2.1486   -0.0624    1.9716 H   0  0  0  0  0  0
    4.1570    1.4736    1.3578 H   0  0  0  0  0  0
    3.6003    1.4820   -0.3081 H   0  0  0  0  0  0
    4.1926   -0.0079    0.4286 H   0  0  0  0  0  0
    1.5243    0.4334   -0.8612 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  2  0  0  0
  1 25  1  0  0  0
  2  3  2  0  0  0
  2  9  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  4  5  2  0  0  0
  4 26  1  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  6 28  1  0  0  0
  7  8  2  0  0  0
  7 10  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 29  1  0  0  0
 10 20  1  0  0  0
 10 30  1  0  0  0
 10 31  1  0  0  0
 11 12  1  0  0  0
 11 19  2  0  0  0
 12 13  1  0  0  0
 12 32  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 14 35  1  0  0  0
 15 16  1  0  0  0
 15 36  1  0  0  0
 15 37  1  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 16 39  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 17 41  1  0  0  0
 18 42  1  0  0  0
 18 43  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 20 54  1  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 21 45  1  0  0  0
 22 46  1  0  0  0
 22 47  1  0  0  0
 22 48  1  0  0  0
 23 24  1  0  0  0
 23 49  1  0  0  0
 23 50  1  0  0  0
 24 51  1  0  0  0
 24 52  1  0  0  0
 24 53  1  0  0  0
M  CHG  1  20   1
M  END
> <s_m_entry_id>
7721

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34944.1973638949

> <r_psp_Prime_Solv_GB>
-5293.42714362139

> <r_psp_Prime_Coulomb>
-26386.1343264428

> <r_psp_Prime_vdW>
-4524.50451823349

> <r_psp_Prime_Covalent>
4048.62858710176

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2142.39128511239

> <s_psp_Prime_Energy_Force_Field>
OPLS3e

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.10834359243

> <r_psp_Prime_Packing>
-55.8524424338897

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.930834636483

> <r_psp_Prime_Bond_SGB>
49979.3626046222

> <r_psp_Prime_Angle_Covalent>
2236.25491839364

> <r_psp_Prime_Angle_SGB>
-21642.0880552529

> <r_psp_Prime_Torsion_Covalent>
1344.44283407164

> <r_psp_Prime_NB14_LJ>
4077.59019525183

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25560.9196696075

> <r_psp_Prime_NB14_SGB>
-15610.821841523

> <r_psp_Prime_NBShort_LJ>
-8194.56191972123

> <r_psp_Prime_NBShort_Lipo>
-2142.39128511239

> <r_psp_Prime_NBShort_Elec>
-53030.4150401276

> <r_psp_Prime_NBShort_SGB>
17989.6632444453

> <r_psp_Prime_NBLong_LJ>
-407.532793764093

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1083.36104407741

> <r_psp_Prime_NBLong_SGB>
-1246.00960965528

> <r_psp_Prime_Self_SGB>
-34763.5334862578

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
645

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdTihbQ0gyXVtDSDNdKVtDSDJdW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0239

> <r_epik_Ionization_Penalty_Charging>
  0.0239

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.0238779594741381

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
39.885037

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
GR-19-1

> <s_i_glide_gridfile>
glide-grid_1_oct_mmpl3_after_loop_refinement

> <i_i_glide_lignum>
16

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-5.98250577847747

> <r_i_glide_ligand_efficiency>
-0.249271074103228

> <r_i_glide_ligand_efficiency_sa>
-0.719022198269196

> <r_i_glide_ligand_efficiency_ln>
-1.43188815209191

> <r_glide_XP_GScore>
-5.98250577847747

> <r_i_glide_gscore>
-5.98250577847747

> <r_i_glide_evdw>
-36.7783012390137

> <r_i_glide_ecoul>
-0.931939840316772

> <r_i_glide_energy>
-37.7102410793304

> <r_i_glide_einternal>
7.06909370422363

> <r_i_glide_emodel>
-37.2467276226439

> <r_glide_XP_HBond>
0

> <r_glide_XP_PhobEn>
-2.32930140190346

> <r_glide_XP_PhobEnHB>
0

> <r_glide_XP_LowMW>
-0.405094333333332

> <r_glide_XP_RotPenal>
0.373026100128801

> <r_glide_XP_LipophilicEvdW>
-6.28797088278556

> <r_glide_XP_PhobEnPairHB>
0

> <r_glide_XP_Electro>
-0.0698954880237579

> <r_glide_XP_Sitemap>
-0.263430302946096

> <r_glide_XP_Penalties>
3.00016053038594

> <r_glide_XP_PiStack>
0

> <r_glide_XP_HBPenal>
0

> <r_glide_XP_ExposPenal>
0

> <r_glide_XP_PiCat>
0

> <r_glide_XP_ClBr>
0

> <r_glide_XP_Zpotr>
0

> <i_i_glide_confnum>
1

> <i_i_glide_posenum>
105

> <r_i_glide_eff_state_penalty>
0

> <i_glide_XP_PoseRank>
1

> <r_i_glide_rmsd_to_input>
110.713809555443

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
4474cae390a49b47326f302e70d835478b17f266d907c7497cbf9d3f

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-52.8433160913264

> <r_psp_MMGBSA_dG_Bind_Coulomb>
71.0778495890809

> <r_psp_MMGBSA_dG_Bind_Covalent>
12.2085073969251

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0107385092487675

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.1531487038237

> <r_psp_MMGBSA_dG_Bind_Packing>
-0.00780000668077463

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-67.6751214438927

> <r_psp_MMGBSA_dG_Bind_vdW>
-42.2828644137535

> <r_psp_Lig_Strain_Energy>
13.4569796197226

> <r_psp_Lig_Strain_Coulomb>
1.30912807471029

> <r_psp_Lig_Strain_Covalent>
12.2087082650373

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.418157658595993

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.715185887381935

> <r_psp_Lig_Strain_vdW>
1.07248682595285

> <r_psp_Ligand_Energy>
22.3927289871984

> <r_psp_Ligand_Coulomb>
3.42625239425259

> <r_psp_Ligand_Covalent>
27.2647387356064

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.75490825548758

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-15.9276909394832

> <r_psp_Ligand_vdW>
10.3843370523102

> <r_psp_Complex_Energy>
-34944.1973638949

> <r_psp_Complex_Coulomb>
-26386.1343264428

> <r_psp_Complex_Covalent>
4048.62858710176

> <r_psp_Complex_Hbond>
-550.10834359243

> <r_psp_Complex_Lipo>
-2142.39128511239

> <r_psp_Complex_Packing>
-55.8524424338897

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5293.42714362139

> <r_psp_Complex_vdW>
-4524.50451823349

> <r_psp_Receptor_Energy>
-34913.7467767908

> <r_psp_Receptor_Coulomb>
-26460.6384284261

> <r_psp_Receptor_Covalent>
4009.15534096923

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2113.48322815308

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5209.82433123801

> <r_psp_Receptor_vdW>
-4492.60599087205

> <r_psp_MMGBSA_dG_Bind(NS)>
-66.3002957110948

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
69.7687215143815

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868116280617

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0107385092485401

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.7349910452249

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-0.00780000668082437

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-66.9599355565133

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-43.3553512397111

> <r_psp_Rec_Strain_Energy>
5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
-1.09139364212751e-011

> <r_psp_Rec_Strain_Covalent>
4.09272615797818e-012

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-2.72848410531878e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
2.72848410531878e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-2.2018048371386

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-3.3027072557079

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-12.6478303624263

> <i_psp_ExecuteFunction_Internal_Entry_Index>
186

> <b_m_m_glide_XPvisualizer>
1

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   327.469

> <r_qp_dipole>
     5.736

> <r_qp_SASA>
   675.904

> <r_qp_FOSA>
   473.558

> <r_qp_FISA>
    34.454

> <r_qp_PISA>
   167.892

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1183.380

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0278049

> <r_qp_ACxDN^.5/SA>
   0.0094155

> <r_qp_glob>
   0.8005028

> <r_qp_QPpolrz>
    38.956

> <r_qp_QPlogPC16>
    11.109

> <r_qp_QPlogPoct>
    17.786

> <r_qp_QPlogPw>
     8.760

> <r_qp_QPlogPo/w>
     4.073

> <r_qp_QPlogS>
    -4.611

> <r_qp_CIQPlogS>
    -3.467

> <r_qp_QPlogHERG>
    -6.287

> <r_qp_QPPCaco>
  1164.327

> <r_qp_QPlogBB>
     0.242

> <r_qp_QPPMDCK>
   645.133

> <r_qp_QPlogKp>
    -3.050

> <r_qp_IP(eV)>
     8.364

> <r_qp_EA(eV)>
     0.379

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.634

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    51.532

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00715362052656693

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
GR-20
                    3D
 Structure written by MMmdl.
 51 53  0  0  1  0            999 V2000
   -0.7461    5.0345   -1.4377 C   0  0  0  0  0  0
   -0.8266    3.8355   -0.7209 C   0  0  0  0  0  0
   -0.2671    2.6171   -1.1988 C   0  0  0  0  0  0
    0.3904    2.6267   -2.4415 C   0  0  0  0  0  0
    0.4741    3.8190   -3.1585 C   0  0  0  0  0  0
   -0.0830    4.9950   -2.6642 C   0  0  0  0  0  0
   -0.5277    1.5970   -0.2146 C   0  0  0  0  0  0
   -1.2435    2.2145    0.8201 C   0  0  0  0  0  0
   -1.3948    3.5474    0.4965 N   0  0  0  0  0  0
   -0.0995    0.1465   -0.3425 C   0  0  0  0  0  0
   -1.6928    1.6434    2.0752 C   0  0  0  0  0  0
   -2.5835    2.3891    2.7611 N   0  0  0  0  0  0
   -3.1496    2.0565    4.0705 C   0  0  0  0  0  0
   -2.1381    2.0947    5.2479 C   0  0  0  0  0  0
   -2.7723    1.7920    6.6194 C   0  0  0  0  0  0
   -4.0125    2.6580    6.8915 C   0  0  0  0  0  0
   -5.0498    2.5102    5.7666 C   0  0  0  0  0  0
   -4.4557    2.8279    4.3800 C   0  0  0  0  0  0
   -1.2777    0.5514    2.4667 O   0  0  0  0  0  0
    1.2292   -0.0192    0.4134 N   0  3  0  0  0  0
    1.7727   -1.4585    0.5073 C   0  0  0  0  0  0
    2.9107   -1.4718    1.5415 C   0  0  0  0  0  0
    2.2244   -1.9502   -0.8811 C   0  0  0  0  0  0
   -1.1737    5.9545   -1.0665 H   0  0  0  0  0  0
    0.8298    1.7249   -2.8419 H   0  0  0  0  0  0
    0.9796    3.8320   -4.1133 H   0  0  0  0  0  0
    0.0012    5.9010   -3.2467 H   0  0  0  0  0  0
   -1.8669    4.1953    1.1102 H   0  0  0  0  0  0
   -0.7876   -0.5602    0.1231 H   0  0  0  0  0  0
    0.0916   -0.1622   -1.3699 H   0  0  0  0  0  0
   -2.8391    3.2925    2.3913 H   0  0  0  0  0  0
   -3.4674    1.0125    4.0058 H   0  0  0  0  0  0
   -1.3204    1.3941    5.0744 H   0  0  0  0  0  0
   -1.6943    3.0904    5.2962 H   0  0  0  0  0  0
   -3.0515    0.7380    6.6623 H   0  0  0  0  0  0
   -2.0349    1.9411    7.4091 H   0  0  0  0  0  0
   -4.4578    2.3801    7.8476 H   0  0  0  0  0  0
   -3.7171    3.7044    6.9840 H   0  0  0  0  0  0
   -5.4402    1.4912    5.7676 H   0  0  0  0  0  0
   -5.9034    3.1605    5.9619 H   0  0  0  0  0  0
   -4.2489    3.8988    4.3450 H   0  0  0  0  0  0
   -5.2050    2.6255    3.6132 H   0  0  0  0  0  0
    0.9304   -2.0446    0.8790 H   0  0  0  0  0  0
    3.2999   -2.4816    1.6770 H   0  0  0  0  0  0
    2.5704   -1.1254    2.5188 H   0  0  0  0  0  0
    3.7454   -0.8390    1.2352 H   0  0  0  0  0  0
    2.6516   -2.9515   -0.8152 H   0  0  0  0  0  0
    2.9860   -1.2992   -1.3129 H   0  0  0  0  0  0
    1.3949   -2.0102   -1.5857 H   0  0  0  0  0  0
    1.9299    0.5720   -0.0104 H   0  0  0  0  0  0
    1.0768    0.3109    1.3562 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  2  0  0  0
  1 24  1  0  0  0
  2  3  2  0  0  0
  2  9  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  4  5  2  0  0  0
  4 25  1  0  0  0
  5  6  1  0  0  0
  5 26  1  0  0  0
  6 27  1  0  0  0
  7  8  2  0  0  0
  7 10  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 28  1  0  0  0
 10 20  1  0  0  0
 10 29  1  0  0  0
 10 30  1  0  0  0
 11 12  1  0  0  0
 11 19  2  0  0  0
 12 13  1  0  0  0
 12 31  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 32  1  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 14 34  1  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 15 36  1  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 16 38  1  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 17 40  1  0  0  0
 18 41  1  0  0  0
 18 42  1  0  0  0
 20 21  1  0  0  0
 20 50  1  0  0  0
 20 51  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 21 43  1  0  0  0
 22 44  1  0  0  0
 22 45  1  0  0  0
 22 46  1  0  0  0
 23 47  1  0  0  0
 23 48  1  0  0  0
 23 49  1  0  0  0
M  CHG  1  20   1
M  END
> <s_m_entry_id>
7554

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34938.5970322005

> <r_psp_Prime_Solv_GB>
-5303.80950574645

> <r_psp_Prime_Coulomb>
-26380.6257202093

> <r_psp_Prime_vdW>
-4504.94964427065

> <r_psp_Prime_Covalent>
4039.90336526863

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2140.20769918068

> <s_psp_Prime_Energy_Force_Field>
OPLS3e

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.669890081853

> <r_psp_Prime_Packing>
-57.8300464197999

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.797673506537

> <r_psp_Prime_Bond_SGB>
49983.2269592912

> <r_psp_Prime_Angle_Covalent>
2225.41045921882

> <r_psp_Prime_Angle_SGB>
-21645.3028756481

> <r_psp_Prime_Torsion_Covalent>
1346.69523254328

> <r_psp_Prime_NB14_LJ>
4080.12384067706

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25541.9768680013

> <r_psp_Prime_NB14_SGB>
-15610.7236403985

> <r_psp_Prime_NBShort_LJ>
-8177.55430684242

> <r_psp_Prime_NBShort_Lipo>
-2140.20769918068

> <r_psp_Prime_NBShort_Elec>
-53005.0057356207

> <r_psp_Prime_NBShort_SGB>
17980.2462927784

> <r_psp_Prime_NBLong_LJ>
-407.519178105286

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1082.40314741005

> <r_psp_Prime_NBLong_SGB>
-1246.17248963018

> <r_psp_Prime_Self_SGB>
-34765.0837521393

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
478

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW05IXVtDSF0oW0NIM10pW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0025

> <r_epik_Ionization_Penalty_Charging>
  0.0025

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.00246385191762543

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.301197

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
GR-20-1

> <s_i_glide_gridfile>
glide-grid_1_oct_mmpl3_after_loop_refinement

> <i_i_glide_lignum>
17

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-7.91296331479883

> <r_i_glide_ligand_efficiency>
-0.344041883252123

> <r_i_glide_ligand_efficiency_sa>
-0.978409350444062

> <r_i_glide_ligand_efficiency_ln>
-1.91342628030275

> <r_glide_XP_GScore>
-7.91296331479883

> <r_i_glide_gscore>
-7.91296331479883

> <r_i_glide_evdw>
-30.1624164581299

> <r_i_glide_ecoul>
-0.293003439903259

> <r_i_glide_energy>
-30.4554198980331

> <r_i_glide_einternal>
5.2776083946228

> <r_i_glide_emodel>
-46.9461296042429

> <r_glide_XP_HBond>
-0.0174832475361205

> <r_glide_XP_PhobEn>
-2.36458805675735

> <r_glide_XP_PhobEnHB>
0

> <r_glide_XP_LowMW>
-0.4518496

> <r_glide_XP_RotPenal>
0.402853769098065

> <r_glide_XP_LipophilicEvdW>
-5.15441391955721

> <r_glide_XP_PhobEnPairHB>
0

> <r_glide_XP_Electro>
-0.0219752579927444

> <r_glide_XP_Sitemap>
-0.305508044627076

> <r_glide_XP_Penalties>
1.04257360121286e-006

> <r_glide_XP_PiStack>
0

> <r_glide_XP_HBPenal>
0

> <r_glide_XP_ExposPenal>
0

> <r_glide_XP_PiCat>
0

> <r_glide_XP_ClBr>
0

> <r_glide_XP_Zpotr>
0

> <i_i_glide_confnum>
1

> <i_i_glide_posenum>
1

> <r_i_glide_eff_state_penalty>
0

> <i_glide_XP_PoseRank>
1

> <r_i_glide_rmsd_to_input>
108.205490828101

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
74b361d9cc1dee66fc30f974b5cc7d044873de11b10bc4fa6b2f901e

> <i_psp_number_heavy_atoms>
23

> <r_psp_MMGBSA_dG_Bind>
-40.4396709137582

> <r_psp_MMGBSA_dG_Bind_Coulomb>
75.7498715641559

> <r_psp_MMGBSA_dG_Bind_Covalent>
8.45668341226337

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.572284998672444

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.1254065915487

> <r_psp_MMGBSA_dG_Bind_Packing>
-1.98540399259104

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-74.0817347749389

> <r_psp_MMGBSA_dG_Bind_vdW>
-22.8813955324958

> <r_psp_Lig_Strain_Energy>
14.5855353823502

> <r_psp_Lig_Strain_Coulomb>
-0.891719000892731

> <r_psp_Lig_Strain_Covalent>
8.45688428037496

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.384906110846926

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.0834686114398835

> <r_psp_Lig_Strain_vdW>
7.48874482515483

> <r_psp_Ligand_Energy>
15.589415504091

> <r_psp_Ligand_Coulomb>
4.26283665260083

> <r_psp_Ligand_Covalent>
22.2913408871388

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.59906443605127

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-19.9034397334963

> <r_psp_Ligand_vdW>
10.5377421338989

> <r_psp_Complex_Energy>
-34938.5970322005

> <r_psp_Complex_Coulomb>
-26380.6257202093

> <r_psp_Complex_Covalent>
4039.90336526863

> <r_psp_Complex_Hbond>
-550.669890081853

> <r_psp_Complex_Lipo>
-2140.20769918068

> <r_psp_Complex_Packing>
-57.8300464197999

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5303.80950574645

> <r_psp_Complex_vdW>
-4504.94964427065

> <r_psp_Receptor_Energy>
-34913.7467767908

> <r_psp_Receptor_Coulomb>
-26460.6384284261

> <r_psp_Receptor_Covalent>
4009.15534096923

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2113.48322815308

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5209.82433123801

> <r_psp_Receptor_vdW>
-4492.60599087205

> <r_psp_MMGBSA_dG_Bind(NS)>
-55.025206296159

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
76.6415905650611

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.00020086811582587

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.572284998672217

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.7405004806992

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-1.98540399259109

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-73.9982661635013

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-30.3701403576551

> <r_psp_Rec_Strain_Energy>
5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
-1.09139364212751e-011

> <r_psp_Rec_Strain_Covalent>
4.09272615797818e-012

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-2.72848410531878e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
2.72848410531878e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.75824656146775

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.63736984220162

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.77867911360923

> <i_psp_ExecuteFunction_Internal_Entry_Index>
131

> <b_m_m_glide_XPvisualizer>
1

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   313.442

> <r_qp_dipole>
     6.447

> <r_qp_SASA>
   656.101

> <r_qp_FOSA>
   429.147

> <r_qp_FISA>
    51.592

> <r_qp_PISA>
   175.362

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1137.405

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0365427

> <r_qp_ACxDN^.5/SA>
   0.0105597

> <r_qp_glob>
   0.8031646

> <r_qp_QPpolrz>
    37.829

> <r_qp_QPlogPC16>
    11.060

> <r_qp_QPlogPoct>
    18.825

> <r_qp_QPlogPw>
    10.073

> <r_qp_QPlogPo/w>
     3.658

> <r_qp_QPlogS>
    -4.373

> <r_qp_CIQPlogS>
    -3.260

> <r_qp_QPlogHERG>
    -6.279

> <r_qp_QPPCaco>
   800.851

> <r_qp_QPlogBB>
     0.127

> <r_qp_QPPMDCK>
   430.507

> <r_qp_QPlogKp>
    -3.435

> <r_qp_IP(eV)>
     8.356

> <r_qp_EA(eV)>
     0.418

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.541

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    60.987

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.00487366614812874

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
GR-21
                    3D
 Structure written by MMmdl.
 54 56  0  0  1  0            999 V2000
   -3.0006    1.8528   -0.3720 C   0  0  0  0  0  0
   -2.0135    0.8814   -0.1730 C   0  0  0  0  0  0
   -0.6734    1.2079    0.1772 C   0  0  0  0  0  0
   -0.3392    2.5645    0.3364 C   0  0  0  0  0  0
   -1.3188    3.5360    0.1404 C   0  0  0  0  0  0
   -2.6197    3.1843   -0.2077 C   0  0  0  0  0  0
    0.0668   -0.0252    0.2880 C   0  0  0  0  0  0
   -0.8443   -1.0612    0.0303 C   0  0  0  0  0  0
   -2.0692   -0.4888   -0.2465 N   0  0  0  0  0  0
    1.5410   -0.1105    0.6560 C   0  0  0  0  0  0
   -0.6211   -2.4964    0.0522 C   0  0  0  0  0  0
   -1.6687   -3.2512   -0.3402 N   0  0  0  0  0  0
   -1.6970   -4.7147   -0.3971 C   0  0  0  0  0  0
   -1.6498   -5.4265    0.9818 C   0  0  0  0  0  0
   -1.7297   -6.9631    0.8877 C   0  0  0  0  0  0
   -2.9131   -7.4364    0.0283 C   0  0  0  0  0  0
   -2.8744   -6.8011   -1.3709 C   0  0  0  0  0  0
   -2.8196   -5.2618   -1.3115 C   0  0  0  0  0  0
    0.4634   -2.9720    0.3912 O   0  0  0  0  0  0
    2.3915   -0.6963   -0.4931 N   0  3  0  0  0  0
    2.6133    0.0796   -1.8173 C   0  0  0  0  0  0
    3.7419   -0.6728   -2.5540 C   0  0  0  0  0  0
    3.0549    1.5272   -1.5073 C   0  0  0  0  0  0
    1.3236    0.0430   -2.6672 C   0  0  0  0  0  0
   -4.0150    1.5934   -0.6379 H   0  0  0  0  0  0
    0.6631    2.8604    0.6083 H   0  0  0  0  0  0
   -1.0656    4.5793    0.2615 H   0  0  0  0  0  0
   -3.3537    3.9640   -0.3510 H   0  0  0  0  0  0
   -2.8819   -1.0472   -0.4630 H   0  0  0  0  0  0
    2.0072    0.8385    0.9195 H   0  0  0  0  0  0
    1.7232   -0.8064    1.4753 H   0  0  0  0  0  0
   -2.5487   -2.7915   -0.5207 H   0  0  0  0  0  0
   -0.7754   -5.0134   -0.9034 H   0  0  0  0  0  0
   -0.7439   -5.1527    1.5239 H   0  0  0  0  0  0
   -2.4924   -5.0822    1.5837 H   0  0  0  0  0  0
   -0.8001   -7.3464    0.4639 H   0  0  0  0  0  0
   -1.8042   -7.3910    1.8882 H   0  0  0  0  0  0
   -2.8999   -8.5237   -0.0565 H   0  0  0  0  0  0
   -3.8514   -7.1800    0.5227 H   0  0  0  0  0  0
   -2.0032   -7.1727   -1.9128 H   0  0  0  0  0  0
   -3.7451   -7.1186   -1.9460 H   0  0  0  0  0  0
   -3.7823   -4.9082   -0.9380 H   0  0  0  0  0  0
   -2.7093   -4.8669   -2.3227 H   0  0  0  0  0  0
    3.9742   -0.1987   -3.5087 H   0  0  0  0  0  0
    3.4692   -1.7076   -2.7695 H   0  0  0  0  0  0
    4.6665   -0.6915   -1.9744 H   0  0  0  0  0  0
    3.9289    1.5568   -0.8548 H   0  0  0  0  0  0
    2.2637    2.1035   -1.0287 H   0  0  0  0  0  0
    3.3177    2.0595   -2.4223 H   0  0  0  0  0  0
    1.5078    0.4332   -3.6690 H   0  0  0  0  0  0
    0.5280    0.6553   -2.2470 H   0  0  0  0  0  0
    0.9387   -0.9716   -2.7831 H   0  0  0  0  0  0
    3.3103   -0.8525   -0.1041 H   0  0  0  0  0  0
    2.0186   -1.6077   -0.7200 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  2  0  0  0
  1 25  1  0  0  0
  2  3  2  0  0  0
  2  9  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  4  5  2  0  0  0
  4 26  1  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  6 28  1  0  0  0
  7  8  2  0  0  0
  7 10  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 29  1  0  0  0
 10 20  1  0  0  0
 10 30  1  0  0  0
 10 31  1  0  0  0
 11 12  1  0  0  0
 11 19  2  0  0  0
 12 13  1  0  0  0
 12 32  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 14 35  1  0  0  0
 15 16  1  0  0  0
 15 36  1  0  0  0
 15 37  1  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 16 39  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 17 41  1  0  0  0
 18 42  1  0  0  0
 18 43  1  0  0  0
 20 21  1  0  0  0
 20 53  1  0  0  0
 20 54  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 21 24  1  0  0  0
 22 44  1  0  0  0
 22 45  1  0  0  0
 22 46  1  0  0  0
 23 47  1  0  0  0
 23 48  1  0  0  0
 23 49  1  0  0  0
 24 50  1  0  0  0
 24 51  1  0  0  0
 24 52  1  0  0  0
M  CHG  1  20   1
M  END
> <s_m_entry_id>
7623

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34965.1920766675

> <r_psp_Prime_Solv_GB>
-5300.2703073434

> <r_psp_Prime_Coulomb>
-26388.1866339969

> <r_psp_Prime_vdW>
-4525.04268323973

> <r_psp_Prime_Covalent>
4035.97078085173

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2141.30413182526

> <s_psp_Prime_Energy_Force_Field>
OPLS3e

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.106567126347

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.329121215336

> <r_psp_Prime_Bond_SGB>
49984.3687281249

> <r_psp_Prime_Angle_Covalent>
2225.37934640858

> <r_psp_Prime_Angle_SGB>
-21649.2962977924

> <r_psp_Prime_Torsion_Covalent>
1343.26231322781

> <r_psp_Prime_NB14_LJ>
4079.11420699709

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25512.5052825113

> <r_psp_Prime_NB14_SGB>
-15597.6555887038

> <r_psp_Prime_NBShort_LJ>
-8196.73375754152

> <r_psp_Prime_NBShort_Lipo>
-2141.30413182526

> <r_psp_Prime_NBShort_Elec>
-52981.1826227193

> <r_psp_Prime_NBShort_SGB>
17967.1924785189

> <r_psp_Prime_NBLong_LJ>
-407.423132695307

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1080.49070621109

> <r_psp_Prime_NBLong_SGB>
-1237.93803603317

> <r_psp_Prime_Self_SGB>
-34766.9415914578

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
547

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW05IXUMoW0NIM10pKFtDSDNdKVtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0025

> <r_epik_Ionization_Penalty_Charging>
  0.0025

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.00246385191762543

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.287982

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
GR-21-1

> <s_i_glide_gridfile>
glide-grid_1_oct_mmpl3_after_loop_refinement

> <i_i_glide_lignum>
18

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-6.28335995054992

> <r_i_glide_ligand_efficiency>
-0.261806664606247

> <r_i_glide_ligand_efficiency_sa>
-0.755181098263948

> <r_i_glide_ligand_efficiency_ln>
-1.50389636076724

> <r_glide_XP_GScore>
-6.28335995054992

> <r_i_glide_gscore>
-6.28335995054992

> <r_i_glide_evdw>
-37.5812644958496

> <r_i_glide_ecoul>
-1.50015068054199

> <r_i_glide_energy>
-39.0814151763916

> <r_i_glide_einternal>
7.58271074295044

> <r_i_glide_emodel>
-51.8317229743548

> <r_glide_XP_HBond>
0

> <r_glide_XP_PhobEn>
-2.2260013706116

> <r_glide_XP_PhobEnHB>
0

> <r_glide_XP_LowMW>
-0.405094333333332

> <r_glide_XP_RotPenal>
0.373026100128801

> <r_glide_XP_LipophilicEvdW>
-6.63195721892219

> <r_glide_XP_PhobEnPairHB>
0

> <r_glide_XP_Electro>
-0.112511301040649

> <r_glide_XP_Sitemap>
-0.281619469846638

> <r_glide_XP_Penalties>
3.00079764307568

> <r_glide_XP_PiStack>
0

> <r_glide_XP_HBPenal>
0

> <r_glide_XP_ExposPenal>
0

> <r_glide_XP_PiCat>
0

> <r_glide_XP_ClBr>
0

> <r_glide_XP_Zpotr>
0

> <i_i_glide_confnum>
1

> <i_i_glide_posenum>
146

> <r_i_glide_eff_state_penalty>
0

> <i_glide_XP_PoseRank>
1

> <r_i_glide_rmsd_to_input>
109.717536478219

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
c8e6e69b83fa95a57cc0ae38409219eeecefc6a80acc6cfa9c6c20fe

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-59.6579771066099

> <r_psp_MMGBSA_dG_Bind_Coulomb>
79.5092033623223

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.24389940928677

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00896204316654803

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.4553981697572

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-72.2977036327929

> <r_psp_MMGBSA_dG_Bind_vdW>
-43.6490160325602

> <r_psp_Lig_Strain_Energy>
7.54607482531249

> <r_psp_Lig_Strain_Coulomb>
4.20905573438129

> <r_psp_Lig_Strain_Covalent>
3.24410027739876

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0440591146220322

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-2.62653949257925

> <r_psp_Lig_Strain_vdW>
2.7635174207337

> <r_psp_Ligand_Energy>
8.21267722990471

> <r_psp_Ligand_Coulomb>
-7.05740893316753

> <r_psp_Ligand_Covalent>
23.5715404732135

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.36550550242237

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-18.1482724725996

> <r_psp_Ligand_vdW>
11.2123236648807

> <r_psp_Complex_Energy>
-34965.1920766675

> <r_psp_Complex_Coulomb>
-26388.1866339969

> <r_psp_Complex_Covalent>
4035.97078085173

> <r_psp_Complex_Hbond>
-550.106567126347

> <r_psp_Complex_Lipo>
-2141.30413182526

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5300.2703073434

> <r_psp_Complex_vdW>
-4525.04268323973

> <r_psp_Receptor_Energy>
-34913.7467767908

> <r_psp_Receptor_Coulomb>
-26460.6384284261

> <r_psp_Receptor_Covalent>
4009.15534096923

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2113.48322815308

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5209.82433123801

> <r_psp_Receptor_vdW>
-4492.60599087205

> <r_psp_MMGBSA_dG_Bind(NS)>
-67.204051931978

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
75.3001476279533

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.00020086811582587

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00896204316632065

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.4113390551324

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-69.6711641402162

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.4125334532991

> <r_psp_Rec_Strain_Energy>
5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
-1.09139364212751e-011

> <r_psp_Rec_Strain_Covalent>
4.09272615797818e-012

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-2.72848410531878e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
2.72848410531878e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-2.48574904610875

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-3.72862356916312

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-14.2788914478016

> <i_psp_ExecuteFunction_Internal_Entry_Index>
178

> <b_m_m_glide_XPvisualizer>
1

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   327.469

> <r_qp_dipole>
     7.111

> <r_qp_SASA>
   628.846

> <r_qp_FOSA>
   425.017

> <r_qp_FISA>
    48.933

> <r_qp_PISA>
   154.896

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1135.792

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0445199

> <r_qp_ACxDN^.5/SA>
   0.0096402

> <r_qp_glob>
   0.8371824

> <r_qp_QPpolrz>
    37.569

> <r_qp_QPlogPC16>
    10.887

> <r_qp_QPlogPoct>
    18.659

> <r_qp_QPlogPw>
     9.357

> <r_qp_QPlogPo/w>
     3.844

> <r_qp_QPlogS>
    -4.027

> <r_qp_CIQPlogS>
    -3.702

> <r_qp_QPlogHERG>
    -5.631

> <r_qp_QPPCaco>
   848.734

> <r_qp_QPlogBB>
     0.195

> <r_qp_QPPMDCK>
   458.396

> <r_qp_QPlogKp>
    -3.458

> <r_qp_IP(eV)>
     8.449

> <r_qp_EA(eV)>
     0.538

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.630

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    59.173

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0107246771173437

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,25270
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.2965    1.7268   -0.2815 C   0  0  0  0  0  0
   -2.2407    0.8143   -0.1779 C   0  0  0  0  0  0
   -0.8764    1.2198   -0.1482 C   0  0  0  0  0  0
   -0.5869    2.5934   -0.2365 C   0  0  0  0  0  0
   -1.6353    3.5054   -0.3424 C   0  0  0  0  0  0
   -2.9597    3.0778   -0.3635 C   0  0  0  0  0  0
   -0.0745    0.0279   -0.0294 C   0  0  0  0  0  0
   -0.9567   -1.0612   -0.0189 C   0  0  0  0  0  0
   -2.2401   -0.5575   -0.0850 N   0  0  0  0  0  0
   -0.6714   -2.4734    0.1438 C   0  0  0  0  0  0
   -1.6446   -3.3018   -0.2873 N   0  0  0  0  0  0
    0.3934   -2.8653    0.6233 O   0  0  0  0  0  0
   -1.6101   -4.7650   -0.2391 C   0  0  0  0  0  0
   -1.6669   -5.3789    1.1855 C   0  0  0  0  0  0
   -1.6794   -6.9205    1.1946 C   0  0  0  0  0  0
   -2.7568   -7.5022    0.2654 C   0  0  0  0  0  0
   -2.6060   -6.9649   -1.1668 C   0  0  0  0  0  0
   -2.6143   -5.4243   -1.2156 C   0  0  0  0  0  0
   -4.3286    1.4089   -0.3003 H   0  0  0  0  0  0
    0.4344    2.9439   -0.2241 H   0  0  0  0  0  0
   -1.4169    4.5612   -0.4097 H   0  0  0  0  0  0
   -3.7473    3.8124   -0.4472 H   0  0  0  0  0  0
   -3.0497   -1.1600   -0.0624 H   0  0  0  0  0  0
   -2.5109   -2.8938   -0.6055 H   0  0  0  0  0  0
   -0.6314   -5.0545   -0.6307 H   0  0  0  0  0  0
   -0.8270   -5.0292    1.7868 H   0  0  0  0  0  0
   -2.5752   -5.0329    1.6812 H   0  0  0  0  0  0
   -0.7000   -7.2899    0.8866 H   0  0  0  0  0  0
   -1.8321   -7.2831    2.2118 H   0  0  0  0  0  0
   -2.6964   -8.5912    0.2621 H   0  0  0  0  0  0
   -3.7471   -7.2521    0.6492 H   0  0  0  0  0  0
   -1.6729   -7.3345   -1.5950 H   0  0  0  0  0  0
   -3.4046   -7.3592   -1.7966 H   0  0  0  0  0  0
   -3.6219   -5.0887   -0.9647 H   0  0  0  0  0  0
   -2.4176   -5.0960   -2.2374 H   0  0  0  0  0  0
    1.8846    1.6704    2.0633 C   0  0  0  0  0  0
    2.1979    0.7158    0.9330 C   0  0  0  0  0  0
    1.3847    0.0053    0.0445 C   0  0  0  0  0  0
    2.2357   -0.7408   -0.7870 C   0  0  0  0  0  0
    3.5415   -0.4848   -0.4130 C   0  0  0  0  0  0
    3.4995    0.4005    0.6289 N   0  0  0  0  0  0
    4.3088    0.7663    1.1099 H   0  0  0  0  0  0
    0.8188    1.7035    2.2888 H   0  0  0  0  0  0
    2.1961    2.6879    1.8270 H   0  0  0  0  0  0
    2.3921    1.3841    2.9848 H   0  0  0  0  0  0
    1.9233   -1.4013   -1.5827 H   0  0  0  0  0  0
    4.4858   -0.8497   -0.7890 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 41  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 39 46  1  0  0  0
 40 41  1  0  0  0
 40 47  1  0  0  0
 41 42  1  0  0  0
M  END
> <s_m_entry_id>
7848

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34112.0050466236

> <r_psp_Prime_Solv_GB>
-5184.33077984254

> <r_psp_Prime_Coulomb>
-26463.7475073776

> <r_psp_Prime_vdW>
-4062.04494784928

> <r_psp_Prime_Covalent>
4420.18485300808

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.7165254915

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.097605083181

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.083410693365

> <r_psp_Prime_Bond_SGB>
49971.4852916247

> <r_psp_Prime_Angle_Covalent>
2224.84630069369

> <r_psp_Prime_Angle_SGB>
-21650.3119318693

> <r_psp_Prime_Torsion_Covalent>
1727.25514162103

> <r_psp_Prime_NB14_LJ>
4236.22927288875

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25575.1253728638

> <r_psp_Prime_NB14_SGB>
-15628.4589156566

> <r_psp_Prime_NBShort_LJ>
-7883.3367674909

> <r_psp_Prime_NBShort_Lipo>
-2175.7165254915

> <r_psp_Prime_NBShort_Elec>
-53056.9487659243

> <r_psp_Prime_NBShort_SGB>
18026.3344826579

> <r_psp_Prime_NBLong_LJ>
-414.937453247129

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.07588568288

> <r_psp_Prime_NBLong_SGB>
-1159.78490855113

> <r_psp_Prime_Self_SGB>
-34743.5947980481

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
772

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKGMzW0NIM10pW2NIXVtjSF1bbkhdMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.604603

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,25270-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1544

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-7.68083226683548

> <r_i_glide_ligand_efficiency>
-0.320034677784812

> <r_i_glide_ligand_efficiency_sa>
-0.923139752059299

> <r_i_glide_ligand_efficiency_ln>
-1.83837561188048

> <r_i_glide_gscore>
-7.68083226683548

> <r_i_glide_evdw>
-40.5394630432129

> <r_i_glide_ecoul>
0.0696515217423439

> <r_i_glide_energy>
-40.4698115214705

> <r_i_glide_einternal>
1.10092520713806

> <r_i_glide_emodel>
-58.2232355685018

> <i_i_glide_confnum>
37

> <i_i_glide_posenum>
55

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
25270

> <s_rge_R1_s_m_title>
25270

> <s_rge_R1_s_m_entry_id>
17267

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.657

> <s_rge_R1_s_m_smiles>
[*]c1c(C)[nH]cc1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
529

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
657

> <r_rge_R1_r_sd_MW>
81.1158

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
15.79

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.5534

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1ccc[nH]1

> <i_rge_R1_i_sd_canvasUID>
598

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1ccc[nH]1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
e1149ea03f0285e68bf068cbc6f1d11502370f540adce6ad9765038b

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-32.5696182873944

> <r_psp_MMGBSA_dG_Bind_Coulomb>
2.42812542041065

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.00782307592181

> <r_psp_MMGBSA_dG_Bind_Hbond>
-2.27373675443232e-013

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.4692575384411

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
33.8264471692446

> <r_psp_MMGBSA_dG_Bind_vdW>
-48.3627564144281

> <r_psp_Lig_Strain_Energy>
3.97797598444974

> <r_psp_Lig_Strain_Coulomb>
-1.30945334796634

> <r_psp_Lig_Strain_Covalent>
3.0080239440341

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.00122646207542521

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.378885587091858

> <r_psp_Lig_Strain_vdW>
1.90174626336555

> <r_psp_Ligand_Energy>
15.8156123975635

> <r_psp_Ligand_Coulomb>
-7.25981885505061

> <r_psp_Ligand_Covalent>
26.7705041107525

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.7226356155762

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.6054466491993

> <r_psp_Ligand_vdW>
9.63300940663713

> <r_psp_Complex_Energy>
-34112.0050466236

> <r_psp_Complex_Coulomb>
-26463.7475073776

> <r_psp_Complex_Covalent>
4420.18485300808

> <r_psp_Complex_Hbond>
-550.097605083181

> <r_psp_Complex_Lipo>
-2175.7165254915

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5184.33077984254

> <r_psp_Complex_vdW>
-4062.04494784928

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-36.5475942717894

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
3.7375787683377

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.4680310763606

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
33.4475615821539

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.2645026777982

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.35706742864143

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.03560114296215

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-7.79540417857231

> <r_i_glide_lipo>
-4.10385676048499

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.28396464583441

> <r_i_glide_erotb>
0.723514563383224

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2148

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   321.421

> <r_qp_dipole>
     3.020

> <r_qp_SASA>
   633.707

> <r_qp_FOSA>
   313.351

> <r_qp_FISA>
    72.158

> <r_qp_PISA>
   248.198

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1095.155

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0083306

> <r_qp_ACxDN^.5/SA>
   0.0068330

> <r_qp_glob>
   0.8108250

> <r_qp_QPpolrz>
    38.760

> <r_qp_QPlogPC16>
    11.303

> <r_qp_QPlogPoct>
    18.295

> <r_qp_QPlogPw>
     9.839

> <r_qp_QPlogPo/w>
     4.417

> <r_qp_QPlogS>
    -6.070

> <r_qp_CIQPlogS>
    -5.261

> <r_qp_QPlogHERG>
    -5.777

> <r_qp_QPPCaco>
  2049.405

> <r_qp_QPlogBB>
    -0.289

> <r_qp_QPPMDCK>
  1074.442

> <r_qp_QPlogKp>
    -1.783

> <r_qp_IP(eV)>
     7.945

> <r_qp_EA(eV)>
     0.240

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.785

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    61.298

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00451320610727335

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,25270
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.2899   -1.6896    0.1425 C   0  0  0  0  0  0
   -2.2323   -0.7753    0.0812 C   0  0  0  0  0  0
   -0.8674   -1.1801    0.0633 C   0  0  0  0  0  0
   -0.5802   -2.5562    0.1158 C   0  0  0  0  0  0
   -1.6304   -3.4703    0.1780 C   0  0  0  0  0  0
   -2.9548   -3.0426    0.1900 C   0  0  0  0  0  0
   -0.0626    0.0146   -0.0061 C   0  0  0  0  0  0
   -0.9470    1.1035   -0.0140 C   0  0  0  0  0  0
   -2.2307    0.5979    0.0222 N   0  0  0  0  0  0
   -0.6674    2.5192   -0.1542 C   0  0  0  0  0  0
   -1.6404    3.3360    0.2987 N   0  0  0  0  0  0
    0.3888    2.9241   -0.6414 O   0  0  0  0  0  0
   -1.6189    4.7996    0.2593 C   0  0  0  0  0  0
   -1.7112    5.4191   -1.1614 C   0  0  0  0  0  0
   -1.7409    6.9604   -1.1648 C   0  0  0  0  0  0
   -2.8052    7.5267   -0.2111 C   0  0  0  0  0  0
   -2.6185    6.9857    1.2152 C   0  0  0  0  0  0
   -2.6090    5.4450    1.2589 C   0  0  0  0  0  0
   -4.3221   -1.3714    0.1531 H   0  0  0  0  0  0
    0.4405   -2.9086    0.1105 H   0  0  0  0  0  0
   -1.4134   -4.5276    0.2179 H   0  0  0  0  0  0
   -3.7436   -3.7792    0.2385 H   0  0  0  0  0  0
   -3.0404    1.2005   -0.0030 H   0  0  0  0  0  0
   -2.4975    2.9182    0.6289 H   0  0  0  0  0  0
   -0.6352    5.0964    0.6327 H   0  0  0  0  0  0
   -0.8805    5.0799   -1.7817 H   0  0  0  0  0  0
   -2.6259    5.0653   -1.6396 H   0  0  0  0  0  0
   -0.7592    7.3402   -0.8767 H   0  0  0  0  0  0
   -1.9198    7.3242   -2.1773 H   0  0  0  0  0  0
   -2.7571    8.6162   -0.2044 H   0  0  0  0  0  0
   -3.8004    7.2667   -0.5753 H   0  0  0  0  0  0
   -1.6806    7.3641    1.6248 H   0  0  0  0  0  0
   -3.4075    7.3691    1.8633 H   0  0  0  0  0  0
   -3.6181    5.0997    1.0280 H   0  0  0  0  0  0
   -2.3866    5.1158    2.2750 H   0  0  0  0  0  0
    4.8466   -1.0555   -1.1287 C   0  0  0  0  0  0
    3.5571   -0.4909   -0.5831 C   0  0  0  0  0  0
    2.2245   -0.8065   -0.8209 C   0  0  0  0  0  0
    1.3981    0.0294   -0.0526 C   0  0  0  0  0  0
    2.2584    0.8525    0.6619 C   0  0  0  0  0  0
    3.5481    0.5326    0.3296 N   0  0  0  0  0  0
    4.3716    0.9825    0.7028 H   0  0  0  0  0  0
    4.6669   -1.8723   -1.8281 H   0  0  0  0  0  0
    5.4828   -1.4478   -0.3349 H   0  0  0  0  0  0
    5.4244   -0.2991   -1.6603 H   0  0  0  0  0  0
    1.8798   -1.5750   -1.4969 H   0  0  0  0  0  0
    2.0617    1.6402    1.3742 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 41  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 38 46  1  0  0  0
 39 40  2  0  0  0
 40 41  1  0  0  0
 40 47  1  0  0  0
 41 42  1  0  0  0
M  END
> <s_m_entry_id>
7858

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34132.2512796628

> <r_psp_Prime_Solv_GB>
-5184.98661156284

> <r_psp_Prime_Coulomb>
-26482.4163061296

> <r_psp_Prime_vdW>
-4063.51511636624

> <r_psp_Prime_Covalent>
4420.71866956516

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.69914436125

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.100236820512

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.785870535883

> <r_psp_Prime_Bond_SGB>
49964.675589072

> <r_psp_Prime_Angle_Covalent>
2224.88470998694

> <r_psp_Prime_Angle_SGB>
-21649.9680054341

> <r_psp_Prime_Torsion_Covalent>
1728.04808904234

> <r_psp_Prime_NB14_LJ>
4236.57254357025

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25544.8919477095

> <r_psp_Prime_NB14_SGB>
-15618.385663638

> <r_psp_Prime_NBShort_LJ>
-7885.15882581601

> <r_psp_Prime_NBShort_Lipo>
-2175.69914436125

> <r_psp_Prime_NBShort_Elec>
-53043.9509095086

> <r_psp_Prime_NBShort_SGB>
18017.0940586017

> <r_psp_Prime_NBLong_LJ>
-414.928834120471

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.64265566946

> <r_psp_Prime_NBLong_SGB>
-1160.12612258046

> <r_psp_Prime_Self_SGB>
-34738.276467584

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
782

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKFtjSF1bbkhdMylbY0hdYzNbQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
33.372723

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,25270-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1545

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.824995103909

> <r_i_glide_ligand_efficiency>
-0.367708129329542

> <r_i_glide_ligand_efficiency_sa>
-1.06065378192454

> <r_i_glide_ligand_efficiency_ln>
-2.11222628100368

> <r_i_glide_gscore>
-8.824995103909

> <r_i_glide_evdw>
-40.5477714538574

> <r_i_glide_ecoul>
-1.07890713214874

> <r_i_glide_energy>
-41.6266785860062

> <r_i_glide_einternal>
1.75842714309692

> <r_i_glide_emodel>
-61.0779195414499

> <i_i_glide_confnum>
71

> <i_i_glide_posenum>
141

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
25270

> <s_rge_R1_s_m_title>
25270

> <s_rge_R1_s_m_entry_id>
17268

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.657

> <s_rge_R1_s_m_smiles>
[*]c1cc(C)[nH]c1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
529

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
657

> <r_rge_R1_r_sd_MW>
81.1158

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
15.79

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.5534

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1ccc[nH]1

> <i_rge_R1_i_sd_canvasUID>
598

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1ccc[nH]1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
2ccf976510b8e616c8c0dc0e6acb77c111d335af76c00818087437dd

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-44.3406925286254

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-7.38806989141449

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.4595658575272

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00263173733117128

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.648020892897

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
32.6620589416252

> <r_psp_MMGBSA_dG_Bind_vdW>
-50.4235948060318

> <r_psp_Lig_Strain_Energy>
4.91917290195181

> <r_psp_Lig_Strain_Coulomb>
-2.33163001511284

> <r_psp_Lig_Strain_Covalent>
4.45976672563948

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0860885163556002

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.502967252958769

> <r_psp_Lig_Strain_vdW>
2.20198042211081

> <r_psp_Ligand_Energy>
7.34045359961355

> <r_psp_Ligand_Coulomb>
-16.1124222951522

> <r_psp_Ligand_Covalent>
25.8525778862274

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.52649113087013

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.0968901418748

> <r_psp_Ligand_vdW>
10.2236792812833

> <r_psp_Complex_Energy>
-34132.2512796628

> <r_psp_Complex_Coulomb>
-26482.4163061296

> <r_psp_Complex_Covalent>
4420.71866956516

> <r_psp_Complex_Hbond>
-550.100236820512

> <r_psp_Complex_Lipo>
-2175.69914436125

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5184.98661156284

> <r_psp_Complex_vdW>
-4063.51511636624

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.2598654305257

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.05643987634176

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00263173733094391

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.7341094092476

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
32.159091688668

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-52.6255752281472

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.84752885535939

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.77129328303909

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.6127623838999

> <r_i_glide_lipo>
-5.07854031661271

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.28074470816434

> <r_i_glide_erotb>
0.723514563383224

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
525

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   321.421

> <r_qp_dipole>
     4.258

> <r_qp_SASA>
   640.003

> <r_qp_FOSA>
   332.433

> <r_qp_FISA>
    71.868

> <r_qp_PISA>
   235.701

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1102.287

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0164469

> <r_qp_ACxDN^.5/SA>
   0.0067658

> <r_qp_glob>
   0.8063301

> <r_qp_QPpolrz>
    38.926

> <r_qp_QPlogPC16>
    11.282

> <r_qp_QPlogPoct>
    18.427

> <r_qp_QPlogPw>
     9.767

> <r_qp_QPlogPo/w>
     4.448

> <r_qp_QPlogS>
    -6.182

> <r_qp_CIQPlogS>
    -5.261

> <r_qp_QPlogHERG>
    -5.790

> <r_qp_QPPCaco>
  2062.391

> <r_qp_QPlogBB>
    -0.294

> <r_qp_QPPMDCK>
  1081.802

> <r_qp_QPlogKp>
    -1.822

> <r_qp_IP(eV)>
     7.879

> <r_qp_EA(eV)>
     0.241

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.803

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    61.121

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00318563603668578

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,25270
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.3067   -1.6946    0.1408 C   0  0  0  0  0  0
   -2.2457   -0.7845    0.0779 C   0  0  0  0  0  0
   -0.8825   -1.1943    0.0617 C   0  0  0  0  0  0
   -0.6002   -2.5711    0.1210 C   0  0  0  0  0  0
   -1.6538   -3.4810    0.1857 C   0  0  0  0  0  0
   -2.9767   -3.0487    0.1936 C   0  0  0  0  0  0
   -0.0728   -0.0026   -0.0156 C   0  0  0  0  0  0
   -0.9527    1.0890   -0.0241 C   0  0  0  0  0  0
   -2.2384    0.5887    0.0154 N   0  0  0  0  0  0
   -0.6670    2.5025   -0.1688 C   0  0  0  0  0  0
   -1.6291    3.3249    0.2975 N   0  0  0  0  0  0
    0.3841    2.9006   -0.6726 O   0  0  0  0  0  0
   -1.6028    4.7884    0.2522 C   0  0  0  0  0  0
   -1.7263    5.4017   -1.1688 C   0  0  0  0  0  0
   -1.7525    6.9427   -1.1780 C   0  0  0  0  0  0
   -2.7947    7.5149   -0.2036 C   0  0  0  0  0  0
   -2.5745    6.9823    1.2214 C   0  0  0  0  0  0
   -2.5659    5.4417    1.2734 C   0  0  0  0  0  0
   -4.3378   -1.3729    0.1490 H   0  0  0  0  0  0
    0.4192   -2.9274    0.1196 H   0  0  0  0  0  0
   -1.4407   -4.5390    0.2309 H   0  0  0  0  0  0
   -3.7683   -3.7820    0.2434 H   0  0  0  0  0  0
   -3.0454    1.1948   -0.0097 H   0  0  0  0  0  0
   -2.4794    2.9116    0.6502 H   0  0  0  0  0  0
   -0.6091    5.0838    0.5995 H   0  0  0  0  0  0
   -0.9102    5.0583   -1.8062 H   0  0  0  0  0  0
   -2.6525    5.0481   -1.6245 H   0  0  0  0  0  0
   -0.7642    7.3206   -0.9116 H   0  0  0  0  0  0
   -1.9516    7.3037   -2.1878 H   0  0  0  0  0  0
   -2.7457    8.6044   -0.2053 H   0  0  0  0  0  0
   -3.7982    7.2532   -0.5430 H   0  0  0  0  0  0
   -1.6268    7.3617    1.6068 H   0  0  0  0  0  0
   -3.3475    7.3705    1.8859 H   0  0  0  0  0  0
   -3.5814    5.0970    1.0702 H   0  0  0  0  0  0
   -2.3185    5.1180    2.2857 H   0  0  0  0  0  0
    4.4720   -1.4901   -1.4424 C   0  0  0  0  0  0
    3.4610   -0.6492   -0.7011 C   0  0  0  0  0  0
    3.5991    0.4084    0.1858 C   0  0  0  0  0  0
    2.3220    0.8180    0.5803 C   0  0  0  0  0  0
    1.3877    0.0165   -0.0633 C   0  0  0  0  0  0
    2.1108   -0.8613   -0.8346 N   0  0  0  0  0  0
    1.7012   -1.5716   -1.4238 H   0  0  0  0  0  0
    5.4941   -1.1780   -1.2263 H   0  0  0  0  0  0
    4.3380   -1.4240   -2.5223 H   0  0  0  0  0  0
    4.3944   -2.5433   -1.1715 H   0  0  0  0  0  0
    4.5322    0.8398    0.5167 H   0  0  0  0  0  0
    2.0996    1.6204    1.2683 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 41  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 38 46  1  0  0  0
 39 40  2  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
M  END
> <s_m_entry_id>
7910

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34127.2042339651

> <r_psp_Prime_Solv_GB>
-5188.38774603249

> <r_psp_Prime_Coulomb>
-26475.130858295

> <r_psp_Prime_vdW>
-4062.88214196321

> <r_psp_Prime_Covalent>
4420.30148612294

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2174.75275069602

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.099689113805

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.27948794751

> <r_psp_Prime_Bond_SGB>
49972.3407764808

> <r_psp_Prime_Angle_Covalent>
2224.24568491188

> <r_psp_Prime_Angle_SGB>
-21649.295786375

> <r_psp_Prime_Torsion_Covalent>
1728.77631326355

> <r_psp_Prime_NB14_LJ>
4236.30983179948

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25555.6970908554

> <r_psp_Prime_NB14_SGB>
-15626.2300655935

> <r_psp_Prime_NBShort_LJ>
-7884.26482432656

> <r_psp_Prime_NBShort_Lipo>
-2174.75275069602

> <r_psp_Prime_NBShort_Elec>
-53047.8031593524

> <r_psp_Prime_NBShort_SGB>
18023.6537045139

> <r_psp_Prime_NBLong_LJ>
-414.927149436123

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.97521020205

> <r_psp_Prime_NBLong_SGB>
-1163.42520693162

> <r_psp_Prime_Self_SGB>
-34745.4311681271

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
834

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKFtuSF0zKVtjSF1bY0hdYzNbQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
33.544698

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,25270-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1546

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-7.91587851705719

> <r_i_glide_ligand_efficiency>
-0.32982827154405

> <r_i_glide_ligand_efficiency_sa>
-0.951389364811426

> <r_i_glide_ligand_efficiency_ln>
-1.89463296512816

> <r_i_glide_gscore>
-7.91587851705719

> <r_i_glide_evdw>
-40.0361404418945

> <r_i_glide_ecoul>
-1.57200992107391

> <r_i_glide_energy>
-41.6081503629684

> <r_i_glide_einternal>
4.34126567840576

> <r_i_glide_emodel>
-56.5041509636507

> <i_i_glide_confnum>
37

> <i_i_glide_posenum>
337

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
25270

> <s_rge_R1_s_m_title>
25270

> <s_rge_R1_s_m_entry_id>
17269

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.657

> <s_rge_R1_s_m_smiles>
[*]c1ccc(C)[nH]1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
529

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
657

> <r_rge_R1_r_sd_MW>
81.1158

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
15.79

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.5534

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1ccc[nH]1

> <i_rge_R1_i_sd_canvasUID>
598

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1ccc[nH]1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
c470da51a148b0e371611c0737e66871f5b19e2d5d0961d9f7b12bb7

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-44.8863968464066

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-1.2082974893965

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.44937006329383

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00208403062424622

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.8598686639471

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
25.9977389693995

> <r_psp_MMGBSA_dG_Bind_vdW>
-51.2632556950448

> <r_psp_Lig_Strain_Energy>
7.15971466630515

> <r_psp_Lig_Strain_Coulomb>
5.57405196187005

> <r_psp_Lig_Strain_Covalent>
4.44957093140763

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0761873468218712

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.57341703915701

> <r_psp_Lig_Strain_vdW>
-1.3666785346374

> <r_psp_Ligand_Energy>
12.9332036150696

> <r_psp_Ligand_Coulomb>
-15.006746862586

> <r_psp_Ligand_Covalent>
25.4455902382342

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.36824969459778

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-7.83370463930446

> <r_psp_Ligand_vdW>
11.6963145733236

> <r_psp_Complex_Energy>
-34127.2042339651

> <r_psp_Complex_Coulomb>
-26475.130858295

> <r_psp_Complex_Covalent>
4420.30148612294

> <r_psp_Complex_Hbond>
-550.099689113805

> <r_psp_Complex_Lipo>
-2174.75275069602

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.38774603249

> <r_psp_Complex_vdW>
-4062.88214196321

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-52.0461115126673

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.7823494513068

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00208403062401885

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.9360560107639

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
27.5711560085583

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.8965771604121

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.87026653526694

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.80539980290041

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.7433744678844

> <r_i_glide_lipo>
-4.15449609177771

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.24728847840689

> <r_i_glide_erotb>
0.723514563383224

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1946

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   321.421

> <r_qp_dipole>
     6.736

> <r_qp_SASA>
   644.022

> <r_qp_FOSA>
   330.959

> <r_qp_FISA>
    56.331

> <r_qp_PISA>
   256.731

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1107.491

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0409739

> <r_qp_ACxDN^.5/SA>
   0.0067236

> <r_qp_glob>
   0.8038187

> <r_qp_QPpolrz>
    39.335

> <r_qp_QPlogPC16>
    11.373

> <r_qp_QPlogPoct>
    18.855

> <r_qp_QPlogPw>
     9.814

> <r_qp_QPlogPo/w>
     4.612

> <r_qp_QPlogS>
    -6.254

> <r_qp_CIQPlogS>
    -5.261

> <r_qp_QPlogHERG>
    -5.931

> <r_qp_QPPCaco>
  2895.401

> <r_qp_QPlogBB>
    -0.138

> <r_qp_QPPMDCK>
  1560.999

> <r_qp_QPlogKp>
    -1.461

> <r_qp_IP(eV)>
     7.930

> <r_qp_EA(eV)>
     0.518

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.816

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    59.080

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00619002361541285

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,25272
                    3D
 Structure written by MMmdl.
 50 53  0  0  1  0            999 V2000
   -3.3087    1.6510   -0.8342 C   0  0  0  0  0  0
   -2.3066    0.6891   -0.6649 C   0  0  0  0  0  0
   -0.9501    1.0320   -0.4053 C   0  0  0  0  0  0
   -0.6112    2.3936   -0.3169 C   0  0  0  0  0  0
   -1.6055    3.3556   -0.4843 C   0  0  0  0  0  0
   -2.9244    2.9885   -0.7371 C   0  0  0  0  0  0
   -0.1991   -0.1928   -0.2899 C   0  0  0  0  0  0
   -1.1135   -1.2384   -0.4719 C   0  0  0  0  0  0
   -2.3549   -0.6833   -0.7069 N   0  0  0  0  0  0
   -0.8633   -2.6639   -0.5326 C   0  0  0  0  0  0
   -1.9455   -3.4415   -0.3239 N   0  0  0  0  0  0
    0.2585   -3.1112   -0.7744 O   0  0  0  0  0  0
   -1.9588   -4.9061   -0.3298 C   0  0  0  0  0  0
   -1.1910   -5.5752    0.8422 C   0  0  0  0  0  0
   -1.2634   -7.1149    0.8295 C   0  0  0  0  0  0
   -2.7063   -7.6314    0.7095 C   0  0  0  0  0  0
   -3.4100   -7.0384   -0.5216 C   0  0  0  0  0  0
   -3.3757   -5.4972   -0.5276 C   0  0  0  0  0  0
   -4.3354    1.3802   -1.0325 H   0  0  0  0  0  0
    0.4072    2.6966   -0.1230 H   0  0  0  0  0  0
   -1.3489    4.4027   -0.4174 H   0  0  0  0  0  0
   -3.6695    3.7605   -0.8625 H   0  0  0  0  0  0
   -3.1673   -1.2536   -0.8915 H   0  0  0  0  0  0
   -2.8007   -2.9960   -0.0263 H   0  0  0  0  0  0
   -1.4198   -5.2062   -1.2324 H   0  0  0  0  0  0
   -0.1435   -5.2711    0.8367 H   0  0  0  0  0  0
   -1.6144   -5.2256    1.7851 H   0  0  0  0  0  0
   -0.6727   -7.4961   -0.0052 H   0  0  0  0  0  0
   -0.8007   -7.5141    1.7330 H   0  0  0  0  0  0
   -2.7075   -8.7204    0.6496 H   0  0  0  0  0  0
   -3.2640   -7.3743    1.6112 H   0  0  0  0  0  0
   -2.9308   -7.4132   -1.4274 H   0  0  0  0  0  0
   -4.4431   -7.3859   -0.5605 H   0  0  0  0  0  0
   -4.0195   -5.1469    0.2810 H   0  0  0  0  0  0
   -3.8111   -5.1314   -1.4587 H   0  0  0  0  0  0
    1.2959   -0.2576   -0.0171 C   0  0  0  0  0  0
    2.0967    0.1246   -1.2469 C   0  0  0  0  0  0
    2.9954    1.1892   -1.3863 C   0  0  0  0  0  0
    3.4469    2.2686   -0.4283 C   0  0  0  0  0  0
    3.4939    1.1552   -2.6650 N   0  0  0  0  0  0
    2.9527    0.1062   -3.3516 C   0  0  0  0  0  0
    2.0903   -0.5391   -2.4869 C   0  0  0  0  0  0
    4.1643    1.8099   -3.0414 H   0  0  0  0  0  0
    1.5368    0.3923    0.8237 H   0  0  0  0  0  0
    1.5993   -1.2476    0.3206 H   0  0  0  0  0  0
    2.9796    2.1794    0.5519 H   0  0  0  0  0  0
    3.2058    3.2632   -0.8046 H   0  0  0  0  0  0
    4.5251    2.2386   -0.2696 H   0  0  0  0  0  0
    3.2274   -0.0846   -4.3784 H   0  0  0  0  0  0
    1.5028   -1.4141   -2.7242 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 42  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 43  1  0  0  0
 41 42  2  0  0  0
 41 49  1  0  0  0
 42 50  1  0  0  0
M  END
> <s_m_entry_id>
7950

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34098.9051439737

> <r_psp_Prime_Solv_GB>
-5184.49168939688

> <r_psp_Prime_Coulomb>
-26469.7843709937

> <r_psp_Prime_vdW>
-4047.37840626099

> <r_psp_Prime_Covalent>
4429.53781546944

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2180.40490532069

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.131053423487

> <r_psp_Prime_Packing>
-55.8446424870474

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.472135580585

> <r_psp_Prime_Bond_SGB>
49969.0553094456

> <r_psp_Prime_Angle_Covalent>
2232.270734518

> <r_psp_Prime_Angle_SGB>
-21650.4137149784

> <r_psp_Prime_Torsion_Covalent>
1729.79494537085

> <r_psp_Prime_NB14_LJ>
4237.78671594378

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25585.643053745

> <r_psp_Prime_NB14_SGB>
-15625.4811884793

> <r_psp_Prime_NBShort_LJ>
-7870.29388606802

> <r_psp_Prime_NBShort_Lipo>
-2180.40490532069

> <r_psp_Prime_NBShort_Elec>
-53069.9770630731

> <r_psp_Prime_NBShort_SGB>
18024.0443019917

> <r_psp_Prime_NBLong_LJ>
-414.871236136744

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1014.54963833447

> <r_psp_Prime_NBLong_SGB>
-1160.32626914165

> <r_psp_Prime_Self_SGB>
-34741.3701282347

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
874

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW25IXWMoW0NIM10pYzFbQ0gyXWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
38.523633

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,25272-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
558

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-9.22364933683631

> <r_i_glide_ligand_efficiency>
-0.368945973473452

> <r_i_glide_ligand_efficiency_sa>
-1.07880456972108

> <r_i_glide_ligand_efficiency_ln>
-2.18628130329587

> <r_i_glide_gscore>
-9.22364933683631

> <r_i_glide_evdw>
-40.8300933837891

> <r_i_glide_ecoul>
-1.38674700260162

> <r_i_glide_energy>
-42.2168403863907

> <r_i_glide_einternal>
1.57067966461182

> <r_i_glide_emodel>
-64.6980426991557

> <i_i_glide_confnum>
71

> <i_i_glide_posenum>
47

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
25272

> <s_rge_R1_s_m_title>
25272

> <s_rge_R1_s_m_entry_id>
16381

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.230

> <s_rge_R1_s_m_smiles>
[*]Cc1c(C)[nH]cc1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
157

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
230

> <r_rge_R1_r_sd_MW>
95.1424

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
15.79

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.0396

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1c(C)[nH]cc1

> <i_rge_R1_i_sd_canvasUID>
175

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1c(C)[nH]cc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
db2d175a94452b0ac1cd9b77c836d1be83263ed14feefc271f9cf54b

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-25.8946491424649

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.02668305962652

> <r_psp_MMGBSA_dG_Bind_Covalent>
9.58449480626496

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0334483403063359

> <r_psp_MMGBSA_dG_Bind_Lipo>
-27.6475539223907

> <r_psp_MMGBSA_dG_Bind_Packing>
-5.98385412331481e-008

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
32.3130206357055

> <r_psp_MMGBSA_dG_Bind_vdW>
-35.0844792021962

> <r_psp_Lig_Strain_Energy>
10.6607279853312

> <r_psp_Lig_Strain_Coulomb>
-0.365397270372164

> <r_psp_Lig_Strain_Covalent>
9.58469567437713

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0146696944996507

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.440420919421953

> <r_psp_Lig_Strain_vdW>
1.015678356404

> <r_psp_Ligand_Energy>
22.2405459026132

> <r_psp_Ligand_Coulomb>
-5.84187399103328

> <r_psp_Ligand_Covalent>
29.5467948417629

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.23271906081762

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.2529296699956

> <r_psp_Ligand_vdW>
11.0212737826968

> <r_psp_Complex_Energy>
-34098.9051439737

> <r_psp_Complex_Coulomb>
-26469.7843709937

> <r_psp_Complex_Covalent>
4429.53781546944

> <r_psp_Complex_Hbond>
-550.131053423487

> <r_psp_Complex_Lipo>
-2180.40490532069

> <r_psp_Complex_Packing>
-55.8446424870474

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5184.49168939688

> <r_psp_Complex_vdW>
-4047.37840626099

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-36.5553771277482

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.6612857892942

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0334483403061085

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-27.6328842278858

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-5.98385909711396e-008

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
31.8725997162846

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-36.1001575586047

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.0357859656986

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.5536789485479

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-6.13780784677963

> <r_i_glide_lipo>
-5.5794293271621

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.23336483428959

> <r_i_glide_erotb>
0.838661544195077

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
152

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   335.448

> <r_qp_dipole>
     3.915

> <r_qp_SASA>
   651.805

> <r_qp_FOSA>
   341.436

> <r_qp_FISA>
    69.308

> <r_qp_PISA>
   241.062

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1143.949

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0133969

> <r_qp_ACxDN^.5/SA>
   0.0066433

> <r_qp_glob>
   0.8115552

> <r_qp_QPpolrz>
    39.361

> <r_qp_QPlogPC16>
    11.707

> <r_qp_QPlogPoct>
    18.497

> <r_qp_QPlogPw>
     9.373

> <r_qp_QPlogPo/w>
     4.738

> <r_qp_QPlogS>
    -6.068

> <r_qp_CIQPlogS>
    -5.546

> <r_qp_QPlogHERG>
    -5.731

> <r_qp_QPPCaco>
  2180.973

> <r_qp_QPlogBB>
    -0.379

> <r_qp_QPPMDCK>
  1149.188

> <r_qp_QPlogKp>
    -1.564

> <r_qp_IP(eV)>
     8.204

> <r_qp_EA(eV)>
     0.233

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.834

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    62.241

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00783478162487585

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,25272
                    3D
 Structure written by MMmdl.
 50 53  0  0  1  0            999 V2000
   -3.2189    1.6222    0.0451 C   0  0  0  0  0  0
   -2.1897    0.6767   -0.0244 C   0  0  0  0  0  0
   -0.8175    1.0416   -0.1206 C   0  0  0  0  0  0
   -0.4916    2.4088   -0.1490 C   0  0  0  0  0  0
   -1.5129    3.3544   -0.0797 C   0  0  0  0  0  0
   -2.8462    2.9660    0.0160 C   0  0  0  0  0  0
   -0.0403   -0.1715   -0.1710 C   0  0  0  0  0  0
   -0.9534   -1.2313   -0.0981 C   0  0  0  0  0  0
   -2.2235   -0.6967   -0.0271 N   0  0  0  0  0  0
   -0.7027   -2.6546   -0.1925 C   0  0  0  0  0  0
   -1.6744   -3.4375    0.3192 N   0  0  0  0  0  0
    0.3315   -3.0947   -0.6968 O   0  0  0  0  0  0
   -1.6766   -4.9020    0.3325 C   0  0  0  0  0  0
   -2.6390   -5.4954    1.3897 C   0  0  0  0  0  0
   -2.6704   -7.0365    1.4031 C   0  0  0  0  0  0
   -2.9190   -7.6248    0.0050 C   0  0  0  0  0  0
   -1.8834   -7.1098   -1.0075 C   0  0  0  0  0  0
   -1.8294   -5.5700   -1.0606 C   0  0  0  0  0  0
   -4.2574    1.3345    0.1173 H   0  0  0  0  0  0
    0.5367    2.7292   -0.2245 H   0  0  0  0  0  0
   -1.2662    4.4060   -0.1012 H   0  0  0  0  0  0
   -3.6119    3.7261    0.0678 H   0  0  0  0  0  0
   -3.0465   -1.2803    0.0073 H   0  0  0  0  0  0
   -2.5138   -2.9942    0.6619 H   0  0  0  0  0  0
   -0.6847   -5.2014    0.6813 H   0  0  0  0  0  0
   -2.3767   -5.1325    2.3847 H   0  0  0  0  0  0
   -3.6510   -5.1441    1.1816 H   0  0  0  0  0  0
   -1.7224   -7.4137    1.7903 H   0  0  0  0  0  0
   -3.4388   -7.3851    2.0942 H   0  0  0  0  0  0
   -2.8859   -8.7140    0.0492 H   0  0  0  0  0  0
   -3.9235   -7.3628   -0.3309 H   0  0  0  0  0  0
   -0.8977   -7.4958   -0.7429 H   0  0  0  0  0  0
   -2.1059   -7.5063   -1.9990 H   0  0  0  0  0  0
   -2.7551   -5.2182   -1.5190 H   0  0  0  0  0  0
   -1.0156   -5.2677   -1.7211 H   0  0  0  0  0  0
    3.5421    2.1669   -1.3339 C   0  0  0  0  0  0
    2.8423    1.1013   -2.1461 C   0  0  0  0  0  0
    1.9511    0.1285   -1.6792 C   0  0  0  0  0  0
    1.4776   -0.2157   -0.2797 C   0  0  0  0  0  0
    1.5237   -0.6014   -2.7628 N   0  0  0  0  0  0
    2.0674   -0.0993   -3.9104 C   0  0  0  0  0  0
    2.8630    0.9693   -3.5448 C   0  0  0  0  0  0
    0.8869   -1.3841   -2.7157 H   0  0  0  0  0  0
    2.9501    2.4744   -0.4722 H   0  0  0  0  0  0
    3.7128    3.0727   -1.9164 H   0  0  0  0  0  0
    4.5063    1.8229   -0.9594 H   0  0  0  0  0  0
    1.9115    0.4713    0.4473 H   0  0  0  0  0  0
    1.8708   -1.1894    0.0096 H   0  0  0  0  0  0
    1.8317   -0.5338   -4.8706 H   0  0  0  0  0  0
    3.4232    1.5937   -4.2252 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 46  1  0  0  0
 37 42  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 43  1  0  0  0
 41 42  2  0  0  0
 41 49  1  0  0  0
 42 50  1  0  0  0
M  END
> <s_m_entry_id>
7989

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34118.3957991011

> <r_psp_Prime_Solv_GB>
-5191.09047175605

> <r_psp_Prime_Coulomb>
-26461.0307351992

> <r_psp_Prime_vdW>
-4061.00438849863

> <r_psp_Prime_Covalent>
4418.40409732811

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.32416190457

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.097605083181

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.519560340443

> <r_psp_Prime_Bond_SGB>
49962.0313727772

> <r_psp_Prime_Angle_Covalent>
2228.3818894526

> <r_psp_Prime_Angle_SGB>
-21646.868929852

> <r_psp_Prime_Torsion_Covalent>
1722.50264753507

> <r_psp_Prime_NB14_LJ>
4238.01573474712

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25577.5758942707

> <r_psp_Prime_NB14_SGB>
-15622.5492627543

> <r_psp_Prime_NBShort_LJ>
-7883.97193888043

> <r_psp_Prime_NBShort_Lipo>
-2177.32416190457

> <r_psp_Prime_NBShort_Elec>
-53059.7903746943

> <r_psp_Prime_NBShort_SGB>
18015.9921642587

> <r_psp_Prime_NBLong_LJ>
-415.048184365313

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1021.18374522439

> <r_psp_Prime_NBLong_SGB>
-1163.42902268479

> <r_psp_Prime_Self_SGB>
-34736.2667935008

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
913

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdYyhjM1tDSDNdKVtuSF1bY0hdW2NIXTMpYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
32.911426

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,25272-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
559

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.26903525629347

> <r_i_glide_ligand_efficiency>
-0.330761410251739

> <r_i_glide_ligand_efficiency_sa>
-0.967152229654673

> <r_i_glide_ligand_efficiency_ln>
-1.96000915873171

> <r_i_glide_gscore>
-8.26903525629347

> <r_i_glide_evdw>
-42.525318145752

> <r_i_glide_ecoul>
-0.543124973773956

> <r_i_glide_energy>
-43.0684431195259

> <r_i_glide_einternal>
1.66625237464905

> <r_i_glide_emodel>
-61.5583466373364

> <i_i_glide_confnum>
52

> <i_i_glide_posenum>
314

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
25272

> <s_rge_R1_s_m_title>
25272

> <s_rge_R1_s_m_entry_id>
16382

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.230

> <s_rge_R1_s_m_smiles>
[*]Cc1c(C)cc[nH]1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
157

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
230

> <r_rge_R1_r_sd_MW>
95.1424

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
15.79

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.0396

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1c(C)[nH]cc1

> <i_rge_R1_i_sd_canvasUID>
175

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1c(C)[nH]cc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
9060f34040c36d54c084264833fcd75863b6fc05fb756bf632dc0a35

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-39.1803060244056

> <r_psp_MMGBSA_dG_Bind_Coulomb>
5.3742589893227

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.45844490629952

> <r_psp_MMGBSA_dG_Bind_Hbond>
-2.27373675443232e-013

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.7055199108531

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
24.8315729054066

> <r_psp_MMGBSA_dG_Bind_vdW>
-48.1390629144926

> <r_psp_Lig_Strain_Energy>
5.82758829229932

> <r_psp_Lig_Strain_Coulomb>
0.734189466595531

> <r_psp_Lig_Strain_Covalent>
3.4586457744126

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0113384235327367

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.334595627607527

> <r_psp_Lig_Strain_vdW>
1.31149584721641

> <r_psp_Ligand_Energy>
16.0355476571373

> <r_psp_Ligand_Coulomb>
-7.48918024551291

> <r_psp_Ligand_Covalent>
24.5391266003966

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.09400965623613

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.3702642988648

> <r_psp_Ligand_vdW>
10.4498752573545

> <r_psp_Complex_Energy>
-34118.3957991011

> <r_psp_Complex_Coulomb>
-26461.0307351992

> <r_psp_Complex_Covalent>
4418.40409732811

> <r_psp_Complex_Hbond>
-550.097605083181

> <r_psp_Complex_Lipo>
-2177.32416190457

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5191.09047175605

> <r_psp_Complex_vdW>
-4061.00438849863

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-45.0078943166591

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
4.64006952268755

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.6941814873157

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
24.4969772778013

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.4505587617136

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.56721224097622

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.35081836146434

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.28690666680847

> <r_i_glide_lipo>
-4.49698655663661

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.40297559049825

> <r_i_glide_erotb>
0.838661544195077

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1454

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   335.448

> <r_qp_dipole>
     8.643

> <r_qp_SASA>
   651.388

> <r_qp_FOSA>
   340.541

> <r_qp_FISA>
    54.963

> <r_qp_PISA>
   255.884

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1145.017

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0652390

> <r_qp_ACxDN^.5/SA>
   0.0066475

> <r_qp_glob>
   0.8125806

> <r_qp_QPpolrz>
    39.545

> <r_qp_QPlogPC16>
    11.720

> <r_qp_QPlogPoct>
    19.230

> <r_qp_QPlogPw>
     9.375

> <r_qp_QPlogPo/w>
     4.862

> <r_qp_QPlogS>
    -6.060

> <r_qp_CIQPlogS>
    -5.546

> <r_qp_QPlogHERG>
    -5.785

> <r_qp_QPPCaco>
  2983.209

> <r_qp_QPlogBB>
    -0.233

> <r_qp_QPPMDCK>
  1612.229

> <r_qp_QPlogKp>
    -1.247

> <r_qp_IP(eV)>
     8.334

> <r_qp_EA(eV)>
     0.516

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.837

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    61.576

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0165235527452468

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,25272
                    3D
 Structure written by MMmdl.
 50 53  0  0  1  0            999 V2000
   -3.3143   -1.7247    0.1116 C   0  0  0  0  0  0
   -2.2587   -0.8093    0.0346 C   0  0  0  0  0  0
   -0.8927   -1.2120    0.0255 C   0  0  0  0  0  0
   -0.6025   -2.5863    0.1020 C   0  0  0  0  0  0
   -1.6511   -3.5010    0.1806 C   0  0  0  0  0  0
   -2.9764   -3.0759    0.1848 C   0  0  0  0  0  0
   -0.0905   -0.0162   -0.0630 C   0  0  0  0  0  0
   -0.9771    1.0689   -0.0904 C   0  0  0  0  0  0
   -2.2600    0.5632   -0.0485 N   0  0  0  0  0  0
   -0.6970    2.4805   -0.2529 C   0  0  0  0  0  0
   -1.6332    3.3050    0.2592 N   0  0  0  0  0  0
    0.3327    2.8744   -0.8022 O   0  0  0  0  0  0
   -1.5906    4.7687    0.2296 C   0  0  0  0  0  0
   -1.7739    5.4034   -1.1750 C   0  0  0  0  0  0
   -1.7677    6.9450   -1.1618 C   0  0  0  0  0  0
   -2.7454    7.5250   -0.1271 C   0  0  0  0  0  0
   -2.4694    6.9634    1.2768 C   0  0  0  0  0  0
   -2.4931    5.4224    1.3038 C   0  0  0  0  0  0
   -4.3472   -1.4088    0.1168 H   0  0  0  0  0  0
    0.4188   -2.9373    0.1037 H   0  0  0  0  0  0
   -1.4322   -4.5571    0.2402 H   0  0  0  0  0  0
   -3.7640   -3.8126    0.2475 H   0  0  0  0  0  0
   -3.0702    1.1645   -0.0844 H   0  0  0  0  0  0
   -2.4746    2.8965    0.6381 H   0  0  0  0  0  0
   -0.5771    5.0452    0.5326 H   0  0  0  0  0  0
   -0.9985    5.0525   -1.8571 H   0  0  0  0  0  0
   -2.7287    5.0743   -1.5879 H   0  0  0  0  0  0
   -0.7590    7.2988   -0.9422 H   0  0  0  0  0  0
   -2.0106    7.3247   -2.1549 H   0  0  0  0  0  0
   -2.6697    8.6130   -0.1133 H   0  0  0  0  0  0
   -3.7702    7.2930   -0.4206 H   0  0  0  0  0  0
   -1.4959    7.3149    1.6219 H   0  0  0  0  0  0
   -3.2005    7.3572    1.9839 H   0  0  0  0  0  0
   -3.5233    5.1011    1.1420 H   0  0  0  0  0  0
   -2.2067    5.0761    2.2982 H   0  0  0  0  0  0
    4.8790    1.1217    0.6386 C   0  0  0  0  0  0
    3.5958    0.4934    0.1459 C   0  0  0  0  0  0
    3.4586   -0.6305   -0.6693 C   0  0  0  0  0  0
    4.4772   -1.5156   -1.3502 C   0  0  0  0  0  0
    2.1170   -0.8766   -0.8174 N   0  0  0  0  0  0
    1.3701    0.0193   -0.1003 C   0  0  0  0  0  0
    2.2910    0.8529    0.5169 C   0  0  0  0  0  0
    1.7311   -1.6269   -1.3720 H   0  0  0  0  0  0
    5.6676    0.3804    0.7683 H   0  0  0  0  0  0
    4.7505    1.5958    1.6119 H   0  0  0  0  0  0
    5.2531    1.8749   -0.0547 H   0  0  0  0  0  0
    5.4989   -1.1855   -1.1629 H   0  0  0  0  0  0
    4.3399   -1.5278   -2.4317 H   0  0  0  0  0  0
    4.4066   -2.5477   -1.0058 H   0  0  0  0  0  0
    2.0393    1.6696    1.1775 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 46  1  0  0  0
 37 42  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 39 49  1  0  0  0
 40 41  1  0  0  0
 40 43  1  0  0  0
 41 42  2  0  0  0
 42 50  1  0  0  0
M  END
> <s_m_entry_id>
8004

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34125.7512530948

> <r_psp_Prime_Solv_GB>
-5187.76936352762

> <r_psp_Prime_Coulomb>
-26475.8306877094

> <r_psp_Prime_vdW>
-4058.72759879012

> <r_psp_Prime_Covalent>
4420.34665353706

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.4181119906

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.099610626517

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.115183399376

> <r_psp_Prime_Bond_SGB>
49963.2455866379

> <r_psp_Prime_Angle_Covalent>
2226.67615609618

> <r_psp_Prime_Angle_SGB>
-21649.6287362124

> <r_psp_Prime_Torsion_Covalent>
1725.5553140415

> <r_psp_Prime_NB14_LJ>
4238.12143243756

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25557.7682339936

> <r_psp_Prime_NB14_SGB>
-15620.8382532515

> <r_psp_Prime_NBShort_LJ>
-7881.80360428277

> <r_psp_Prime_NBShort_Lipo>
-2177.4181119906

> <r_psp_Prime_NBShort_Elec>
-53049.5360331404

> <r_psp_Prime_NBShort_SGB>
18018.7881744548

> <r_psp_Prime_NBLong_LJ>
-415.045426944903

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1015.93711143738

> <r_psp_Prime_NBLong_SGB>
-1162.12547539929

> <r_psp_Prime_Self_SGB>
-34737.2106597571

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
928

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKFtjSF0zKVtuSF1jKFtDSDNdKWMzW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
30.47783

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,25272-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
561

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.83678939923709

> <r_i_glide_ligand_efficiency>
-0.353471575969484

> <r_i_glide_ligand_efficiency_sa>
-1.03355715697986

> <r_i_glide_ligand_efficiency_ln>
-2.09458390482805

> <r_i_glide_gscore>
-8.83678939923709

> <r_i_glide_evdw>
-38.4603042602539

> <r_i_glide_ecoul>
-0.968554139137268

> <r_i_glide_energy>
-39.4288583993912

> <r_i_glide_einternal>
0.979997396469116

> <r_i_glide_emodel>
-56.4741373660041

> <i_i_glide_confnum>
5

> <i_i_glide_posenum>
330

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
25272

> <s_rge_R1_s_m_title>
25272

> <s_rge_R1_s_m_entry_id>
16384

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.230

> <s_rge_R1_s_m_smiles>
[*]c(c1)[nH]c(C)c1C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
157

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
230

> <r_rge_R1_r_sd_MW>
95.1424

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
15.79

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.0396

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1c(C)[nH]cc1

> <i_rge_R1_i_sd_canvasUID>
175

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1c(C)[nH]cc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
0576c080738f998537ebdc97d74b6a01862b7f0337a1f01fb72a3ba1

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-40.5629404241918

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.72180130058769

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.03033400512504

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0020055433357129

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.5405959056975

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.8979260605147

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.2267977401111

> <r_psp_Lig_Strain_Energy>
10.1022988307664

> <r_psp_Lig_Strain_Coulomb>
0.529693390757433

> <r_psp_Lig_Strain_Covalent>
6.03053487323704

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0886073212780902

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.575058730900111

> <r_psp_Lig_Strain_vdW>
4.0285219763939

> <r_psp_Ligand_Energy>
10.0627280632002

> <r_psp_Ligand_Coulomb>
-12.1930724658318

> <r_psp_Ligand_Covalent>
23.9097937105215

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.35288374742317

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.1155092255474

> <r_psp_Ligand_vdW>
9.81439979148102

> <r_psp_Complex_Energy>
-34125.7512530948

> <r_psp_Complex_Coulomb>
-26475.8306877094

> <r_psp_Complex_Covalent>
4420.34665353706

> <r_psp_Complex_Hbond>
-550.099610626517

> <r_psp_Complex_Lipo>
-2177.4181119906

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.76936352762

> <r_psp_Complex_vdW>
-4058.72759879012

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.6652392549004

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.25149469138341

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00200554333548553

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.6292032269707

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
29.4729847914168

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.2553197165098

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.62251761696767

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.43377642545151

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.61463245376722

> <r_i_glide_lipo>
-5.50988170394407

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.9295385967658

> <r_i_glide_erotb>
0.670929235356062

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
511

> <i_qp_#stars>
2

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   335.448

> <r_qp_dipole>
     6.465

> <r_qp_SASA>
   672.705

> <r_qp_FOSA>
   405.713

> <r_qp_FISA>
    56.237

> <r_qp_PISA>
   210.756

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1164.148

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0359079

> <r_qp_ACxDN^.5/SA>
   0.0064369

> <r_qp_glob>
   0.7955716

> <r_qp_QPpolrz>
    41.164

> <r_qp_QPlogPC16>
    11.611

> <r_qp_QPlogPoct>
    19.330

> <r_qp_QPlogPw>
     9.570

> <r_qp_QPlogPo/w>
     4.916

> <r_qp_QPlogS>
    -6.746

> <r_qp_CIQPlogS>
    -5.546

> <r_qp_QPlogHERG>
    -5.845

> <r_qp_QPPCaco>
  2901.390

> <r_qp_QPlogBB>
    -0.149

> <r_qp_QPPMDCK>
  1564.489

> <r_qp_QPlogKp>
    -1.621

> <r_qp_IP(eV)>
     7.878

> <r_qp_EA(eV)>
     0.507

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.968

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    58.939

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00136501511919956

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,25272
                    3D
 Structure written by MMmdl.
 50 53  0  0  1  0            999 V2000
   -3.2963   -1.7800    0.3605 C   0  0  0  0  0  0
   -2.2344   -0.8720    0.2817 C   0  0  0  0  0  0
   -0.8756   -1.2943    0.2278 C   0  0  0  0  0  0
   -0.5922   -2.6702    0.2548 C   0  0  0  0  0  0
   -1.6491   -3.5753    0.3332 C   0  0  0  0  0  0
   -2.9698   -3.1365    0.3848 C   0  0  0  0  0  0
   -0.0872   -0.0980    0.1537 C   0  0  0  0  0  0
   -0.9367    1.0108    0.1634 C   0  0  0  0  0  0
   -2.2226    0.5074    0.2336 N   0  0  0  0  0  0
   -0.6215    2.4219    0.0499 C   0  0  0  0  0  0
   -1.6434    3.2595    0.3206 N   0  0  0  0  0  0
    0.5090    2.8042   -0.2554 O   0  0  0  0  0  0
   -1.5881    4.7220    0.2692 C   0  0  0  0  0  0
   -1.4228    5.3238   -1.1522 C   0  0  0  0  0  0
   -1.4206    6.8652   -1.1755 C   0  0  0  0  0  0
   -2.6218    7.4633   -0.4257 C   0  0  0  0  0  0
   -2.6958    6.9369    1.0165 C   0  0  0  0  0  0
   -2.7238    5.3969    1.0759 C   0  0  0  0  0  0
   -4.3256   -1.4553    0.3997 H   0  0  0  0  0  0
    0.4274   -3.0248    0.2149 H   0  0  0  0  0  0
   -1.4405   -4.6350    0.3540 H   0  0  0  0  0  0
   -3.7633   -3.8671    0.4445 H   0  0  0  0  0  0
   -3.0297    1.1136    0.2395 H   0  0  0  0  0  0
   -2.5542    2.8614    0.4944 H   0  0  0  0  0  0
   -0.6784    5.0074    0.8039 H   0  0  0  0  0  0
   -0.5047    4.9622   -1.6168 H   0  0  0  0  0  0
   -2.2480    4.9802   -1.7779 H   0  0  0  0  0  0
   -0.4963    7.2308   -0.7253 H   0  0  0  0  0  0
   -1.4141    7.2192   -2.2070 H   0  0  0  0  0  0
   -2.5521    8.5518   -0.4206 H   0  0  0  0  0  0
   -3.5442    7.2186   -0.9548 H   0  0  0  0  0  0
   -1.8360    7.3038    1.5792 H   0  0  0  0  0  0
   -3.5775    7.3424    1.5144 H   0  0  0  0  0  0
   -3.6843    5.0660    0.6773 H   0  0  0  0  0  0
   -2.6873    5.0772    2.1186 H   0  0  0  0  0  0
    4.5916   -0.5623   -1.6023 C   0  0  0  0  0  0
    3.3977   -0.2620   -0.7252 C   0  0  0  0  0  0
    2.0458   -0.4183   -1.0517 C   0  0  0  0  0  0
    1.3985   -0.8483   -2.3554 C   0  0  0  0  0  0
    1.2869   -0.0880    0.0576 N   0  0  0  0  0  0
    2.1365    0.2504    1.0786 C   0  0  0  0  0  0
    3.4314    0.1236    0.6210 C   0  0  0  0  0  0
    4.4014   -1.4090   -2.2622 H   0  0  0  0  0  0
    5.4712   -0.8313   -1.0167 H   0  0  0  0  0  0
    4.8519    0.2852   -2.2363 H   0  0  0  0  0  0
    2.1267   -0.9621   -3.1582 H   0  0  0  0  0  0
    0.6624   -0.1206   -2.6990 H   0  0  0  0  0  0
    0.8837   -1.8036   -2.2545 H   0  0  0  0  0  0
    1.7472    0.5379    2.0446 H   0  0  0  0  0  0
    4.3238    0.3024    1.2024 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 42  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 41 42  2  0  0  0
 41 49  1  0  0  0
 42 50  1  0  0  0
M  END
> <s_m_entry_id>
8052

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34141.0282320906

> <r_psp_Prime_Solv_GB>
-5194.07562892878

> <r_psp_Prime_Coulomb>
-26484.1837671828

> <r_psp_Prime_vdW>
-4052.6323950528

> <r_psp_Prime_Covalent>
4413.97552578627

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.75318991267

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.106206204025

> <r_psp_Prime_Packing>
-55.8446790354243

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.369095721967

> <r_psp_Prime_Bond_SGB>
49974.703498108

> <r_psp_Prime_Angle_Covalent>
2227.34067250068

> <r_psp_Prime_Angle_SGB>
-21655.6041120348

> <r_psp_Prime_Torsion_Covalent>
1719.26575756362

> <r_psp_Prime_NB14_LJ>
4237.64219376204

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25590.8054409657

> <r_psp_Prime_NB14_SGB>
-15631.9902777963

> <r_psp_Prime_NBShort_LJ>
-7875.17751763353

> <r_psp_Prime_NBShort_Lipo>
-2177.75318991267

> <r_psp_Prime_NBShort_Elec>
-53092.3966586094

> <r_psp_Prime_NBShort_SGB>
18030.4909419277

> <r_psp_Prime_NBLong_LJ>
-415.097071181311

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.40745046079

> <r_psp_Prime_NBLong_SGB>
-1169.23249398989

> <r_psp_Prime_Self_SGB>
-34742.4431851434

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
976

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1uKFtjSF1bY0hdMyljKFtDSDNdKWMzW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
28.639954

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,25272-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
560

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-9.40160062118733

> <r_i_glide_ligand_efficiency>
-0.376064024847493

> <r_i_glide_ligand_efficiency_sa>
-1.09961787817795

> <r_i_glide_ligand_efficiency_ln>
-2.22846109045673

> <r_i_glide_gscore>
-9.40160062118733

> <r_i_glide_evdw>
-41.8092346191406

> <r_i_glide_ecoul>
-0.1321881711483

> <r_i_glide_energy>
-41.9414227902889

> <r_i_glide_einternal>
0.425954282283783

> <r_i_glide_emodel>
-60.4492451509797

> <i_i_glide_confnum>
40

> <i_i_glide_posenum>
316

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
25272

> <s_rge_R1_s_m_title>
25272

> <s_rge_R1_s_m_entry_id>
16383

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.230

> <s_rge_R1_s_m_smiles>
c1cn([*])c(C)c1C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
157

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
230

> <r_rge_R1_r_sd_MW>
95.1424

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
15.79

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.0396

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1c(C)[nH]cc1

> <i_rge_R1_i_sd_canvasUID>
175

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1c(C)[nH]cc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
6bb7714222de195ca48144834f16611687754fff12fcf6ea1b91dc2d

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-42.9147357049296

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-1.40920962535893

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.84092818796762

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00860112084387765

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.0442011860764

> <r_psp_MMGBSA_dG_Bind_Packing>
-3.66082154386049e-005

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
17.1759160567044

> <r_psp_MMGBSA_dG_Bind_vdW>
-37.4695314090277

> <r_psp_Lig_Strain_Energy>
6.61034038073691

> <r_psp_Lig_Strain_Coulomb>
0.117232647161721

> <r_psp_Lig_Strain_Covalent>
2.84112905608032

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.701988336218341

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.192774039633832

> <r_psp_Lig_Strain_vdW>
2.75721630164266

> <r_psp_Ligand_Energy>
-2.86245565189452

> <r_psp_Ligand_Coulomb>
-23.8587436144834

> <r_psp_Ligand_Covalent>
20.7280717768879

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-3.18435638911781

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-4.69976462289648

> <r_psp_Ligand_vdW>
8.15233719771536

> <r_psp_Complex_Energy>
-34141.0282320906

> <r_psp_Complex_Coulomb>
-26484.1837671828

> <r_psp_Complex_Covalent>
4413.97552578627

> <r_psp_Complex_Hbond>
-550.106206204025

> <r_psp_Complex_Lipo>
-2177.75318991267

> <r_psp_Complex_Packing>
-55.8446790354243

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5194.07562892878

> <r_psp_Complex_vdW>
-4052.6323950528

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.5250760856143

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-1.52644227256314

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00860112084365028

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.74618952229

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-3.66082154883429e-005

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
16.9831420170722

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-40.2267477106748

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.71658942819719

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.57488414229578

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.1720784129195

> <r_i_glide_lipo>
-5.47888564107501

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.48335425883911

> <r_i_glide_erotb>
0.670929235356062

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
84

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   335.448

> <r_qp_dipole>
     9.163

> <r_qp_SASA>
   662.009

> <r_qp_FOSA>
   381.344

> <r_qp_FISA>
    44.810

> <r_qp_PISA>
   235.855

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1158.678

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0724620

> <r_qp_ACxDN^.5/SA>
   0.0053406

> <r_qp_glob>
   0.8058911

> <r_qp_QPpolrz>
    41.185

> <r_qp_QPlogPC16>
    11.416

> <r_qp_QPlogPoct>
    18.410

> <r_qp_QPlogPw>
     8.172

> <r_qp_QPlogPo/w>
     5.240

> <r_qp_QPlogS>
    -6.858

> <r_qp_CIQPlogS>
    -5.694

> <r_qp_QPlogHERG>
    -5.798

> <r_qp_QPPCaco>
  3723.603

> <r_qp_QPlogBB>
    -0.017

> <r_qp_QPPMDCK>
  2048.773

> <r_qp_QPlogKp>
    -1.322

> <r_qp_IP(eV)>
     8.131

> <r_qp_EA(eV)>
     0.844

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     1.090

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    49.878

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0022121605613703

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,25274
                    3D
 Structure written by MMmdl.
 50 53  0  0  1  0            999 V2000
   -3.4303    1.5992   -0.8397 C   0  0  0  0  0  0
   -2.4027    0.6612   -0.6889 C   0  0  0  0  0  0
   -1.0489    1.0365   -0.4640 C   0  0  0  0  0  0
   -0.7389    2.4057   -0.3910 C   0  0  0  0  0  0
   -1.7590    3.3438   -0.5391 C   0  0  0  0  0  0
   -3.0747    2.9455   -0.7586 C   0  0  0  0  0  0
   -0.2670   -0.1701   -0.3612 C   0  0  0  0  0  0
   -1.1613   -1.2375   -0.5137 C   0  0  0  0  0  0
   -2.4204   -0.7121   -0.7218 N   0  0  0  0  0  0
   -0.8820   -2.6576   -0.5709 C   0  0  0  0  0  0
   -1.9408   -3.4545   -0.3202 N   0  0  0  0  0  0
    0.2408   -3.0835   -0.8443 O   0  0  0  0  0  0
   -1.9260   -4.9187   -0.3054 C   0  0  0  0  0  0
   -1.1292   -5.5539    0.8660 C   0  0  0  0  0  0
   -1.1786   -7.0945    0.8848 C   0  0  0  0  0  0
   -2.6153   -7.6341    0.7992 C   0  0  0  0  0  0
   -3.3454   -7.0777   -0.4338 C   0  0  0  0  0  0
   -3.3358   -5.5367   -0.4708 C   0  0  0  0  0  0
   -4.4548    1.3039   -1.0121 H   0  0  0  0  0  0
    0.2773    2.7322   -0.2240 H   0  0  0  0  0  0
   -1.5248    4.3969   -0.4841 H   0  0  0  0  0  0
   -3.8398    3.6999   -0.8698 H   0  0  0  0  0  0
   -3.2238   -1.3022   -0.8826 H   0  0  0  0  0  0
   -2.7964   -3.0215   -0.0056 H   0  0  0  0  0  0
   -1.3957   -5.2245   -1.2112 H   0  0  0  0  0  0
   -0.0869   -5.2335    0.8384 H   0  0  0  0  0  0
   -1.5446   -5.1932    1.8085 H   0  0  0  0  0  0
   -0.5969   -7.4835    0.0476 H   0  0  0  0  0  0
   -0.6951   -7.4691    1.7879 H   0  0  0  0  0  0
   -2.6015   -8.7240    0.7632 H   0  0  0  0  0  0
   -3.1633   -7.3649    1.7036 H   0  0  0  0  0  0
   -2.8719   -7.4634   -1.3382 H   0  0  0  0  0  0
   -4.3733   -7.4421   -0.4523 H   0  0  0  0  0  0
   -3.9726   -5.1809    0.3408 H   0  0  0  0  0  0
   -3.7909   -5.1960   -1.4020 H   0  0  0  0  0  0
    1.2368   -0.1960   -0.1253 C   0  0  0  0  0  0
    2.0105    0.2843   -1.3406 C   0  0  0  0  0  0
    3.1217    1.1616   -1.3519 C   0  0  0  0  0  0
    3.8164    1.7706   -0.1550 C   0  0  0  0  0  0
    3.5245    1.2793   -2.6782 C   0  0  0  0  0  0
    2.6862    0.5503   -3.4705 N   0  0  0  0  0  0
    1.7660   -0.0593   -2.6687 C   0  0  0  0  0  0
    2.7467    0.4631   -4.4750 H   0  0  0  0  0  0
    1.4658    0.4250    0.7410 H   0  0  0  0  0  0
    1.5863   -1.1875    0.1579 H   0  0  0  0  0  0
    4.8566    2.0213   -0.3657 H   0  0  0  0  0  0
    3.8395    1.0781    0.6867 H   0  0  0  0  0  0
    3.3094    2.6710    0.1921 H   0  0  0  0  0  0
    4.3417    1.8276   -3.1227 H   0  0  0  0  0  0
    1.0136   -0.7006   -3.1037 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 42  2  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 38 40  2  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 42 50  1  0  0  0
M  END
> <s_m_entry_id>
7879

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34131.4092235918

> <r_psp_Prime_Solv_GB>
-5190.17168108727

> <r_psp_Prime_Coulomb>
-26478.5111823906

> <r_psp_Prime_vdW>
-4060.75478586793

> <r_psp_Prime_Covalent>
4421.83445487484

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.39487584296

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.158619290324

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.301550452207

> <r_psp_Prime_Bond_SGB>
49968.7644084634

> <r_psp_Prime_Angle_Covalent>
2230.47641762789

> <r_psp_Prime_Angle_SGB>
-21651.0889320273

> <r_psp_Prime_Torsion_Covalent>
1723.05648679474

> <r_psp_Prime_NB14_LJ>
4236.75641724554

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25568.6353250005

> <r_psp_Prime_NB14_SGB>
-15623.4980623941

> <r_psp_Prime_NBShort_LJ>
-7882.32320019591

> <r_psp_Prime_NBShort_Lipo>
-2177.39487584296

> <r_psp_Prime_NBShort_Elec>
-53061.7846491115

> <r_psp_Prime_NBShort_SGB>
18021.8227078179

> <r_psp_Prime_NBLong_LJ>
-415.188002917562

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1014.63814172041

> <r_psp_Prime_NBLong_SGB>
-1165.25593336872

> <r_psp_Prime_Self_SGB>
-34740.9158695784

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
803

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbbkhdW2NIXWMoW0NIM10pYzFbQ0gyXWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.984472

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,25274-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
563

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-9.14733945055618

> <r_i_glide_ligand_efficiency>
-0.365893578022247

> <r_i_glide_ligand_efficiency_sa>
-1.06987931128729

> <r_i_glide_ligand_efficiency_ln>
-2.16819357342473

> <r_i_glide_gscore>
-9.14733945055618

> <r_i_glide_evdw>
-44.0448150634766

> <r_i_glide_ecoul>
1.41070067882538

> <r_i_glide_energy>
-42.6341143846512

> <r_i_glide_einternal>
2.14020681381226

> <r_i_glide_emodel>
-65.3806341455883

> <i_i_glide_confnum>
33

> <i_i_glide_posenum>
237

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
25274

> <s_rge_R1_s_m_title>
25274

> <s_rge_R1_s_m_entry_id>
16386

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.231

> <s_rge_R1_s_m_smiles>
[*]Cc1c(C)c[nH]c1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
158

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
231

> <r_rge_R1_r_sd_MW>
95.1424

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
15.79

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.2432

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1c(C)c[nH]c1

> <i_rge_R1_i_sd_canvasUID>
176

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1c(C)c[nH]c1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
78f37808ed9174e7571878076f1aa74b2530d845c1e57c2625e58bd4

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-36.664290837165

> <r_psp_MMGBSA_dG_Bind_Coulomb>
3.98320906082881

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.48418879055771

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0610142071433302

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.1176170969329

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
24.257314003512

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.2103713878864

> <r_psp_Lig_Strain_Energy>
10.6102042909622

> <r_psp_Lig_Strain_Coulomb>
1.39311447836

> <r_psp_Lig_Strain_Covalent>
3.48438965866967

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
1.24642630125046

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.0818223578599202

> <r_psp_Lig_Strain_vdW>
4.40445149482207

> <r_psp_Ligand_Energy>
0.506107979152944

> <r_psp_Ligand_Coulomb>
-23.5785775084206

> <r_psp_Ligand_Covalent>
27.9437402628704

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-3.75262640855176

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-7.87721472819308

> <r_psp_Ligand_vdW>
7.77078636144806

> <r_psp_Complex_Energy>
-34131.4092235918

> <r_psp_Complex_Coulomb>
-26478.5111823906

> <r_psp_Complex_Covalent>
4421.83445487484

> <r_psp_Complex_Hbond>
-550.158619290324

> <r_psp_Complex_Lipo>
-2177.39487584296

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.17168108727

> <r_psp_Complex_vdW>
-4060.75478586793

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-47.2744951280765

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
2.59009458242872

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0610142071431028

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.3640433981786

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
24.1754916456539

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.6148228827128

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.4665716334866

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.1998574502299

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.69053566854162

> <r_i_glide_lipo>
-5.97628525123437

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.01908009216686

> <r_i_glide_erotb>
0.838661544195077

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
198

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   335.448

> <r_qp_dipole>
     5.541

> <r_qp_SASA>
   654.969

> <r_qp_FOSA>
   338.735

> <r_qp_FISA>
    78.484

> <r_qp_PISA>
   237.750

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1149.566

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0267125

> <r_qp_ACxDN^.5/SA>
   0.0079334

> <r_qp_glob>
   0.8102774

> <r_qp_QPpolrz>
    39.554

> <r_qp_QPlogPC16>
    11.803

> <r_qp_QPlogPoct>
    19.054

> <r_qp_QPlogPw>
     9.913

> <r_qp_QPlogPo/w>
     4.521

> <r_qp_QPlogS>
    -5.995

> <r_qp_CIQPlogS>
    -5.377

> <r_qp_QPlogHERG>
    -5.736

> <r_qp_QPPCaco>
  1784.981

> <r_qp_QPlogBB>
    -0.475

> <r_qp_QPPMDCK>
   925.414

> <r_qp_QPlogKp>
    -1.744

> <r_qp_IP(eV)>
     8.224

> <r_qp_EA(eV)>
     0.255

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.772

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    62.688

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00611138168294231

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,25274
                    3D
 Structure written by MMmdl.
 50 53  0  0  1  0            999 V2000
   -3.2979    1.7314    0.2319 C   0  0  0  0  0  0
   -2.2393    0.8188    0.1652 C   0  0  0  0  0  0
   -0.8748    1.2248    0.1677 C   0  0  0  0  0  0
   -0.5885    2.5992    0.2509 C   0  0  0  0  0  0
   -1.6397    3.5116    0.3188 C   0  0  0  0  0  0
   -2.9641    3.0834    0.3079 C   0  0  0  0  0  0
   -0.0691    0.0329    0.0815 C   0  0  0  0  0  0
   -0.9506   -1.0575    0.0559 C   0  0  0  0  0  0
   -2.2354   -0.5537    0.0852 N   0  0  0  0  0  0
   -0.6605   -2.4710   -0.0887 C   0  0  0  0  0  0
   -1.6531   -3.2986    0.2982 N   0  0  0  0  0  0
    0.4257   -2.8654   -0.5154 O   0  0  0  0  0  0
   -1.6147   -4.7621    0.2508 C   0  0  0  0  0  0
   -2.6481   -5.4266    1.1925 C   0  0  0  0  0  0
   -2.6266   -6.9673    1.1455 C   0  0  0  0  0  0
   -2.7270   -7.5064   -0.2905 C   0  0  0  0  0  0
   -1.6260   -6.9154   -1.1860 C   0  0  0  0  0  0
   -1.6257   -5.3739   -1.1760 C   0  0  0  0  0  0
   -4.3300    1.4129    0.2263 H   0  0  0  0  0  0
    0.4324    2.9504    0.2648 H   0  0  0  0  0  0
   -1.4233    4.5681    0.3813 H   0  0  0  0  0  0
   -3.7538    3.8185    0.3612 H   0  0  0  0  0  0
   -3.0443   -1.1565    0.0458 H   0  0  0  0  0  0
   -2.5342   -2.8913    0.5744 H   0  0  0  0  0  0
   -0.6484   -5.0495    0.6738 H   0  0  0  0  0  0
   -2.4898   -5.0957    2.2201 H   0  0  0  0  0  0
   -3.6487   -5.0982    0.9060 H   0  0  0  0  0  0
   -1.7047   -7.3293    1.6037 H   0  0  0  0  0  0
   -3.4417   -7.3679    1.7498 H   0  0  0  0  0  0
   -2.6567   -8.5947   -0.2845 H   0  0  0  0  0  0
   -3.7070   -7.2656   -0.7055 H   0  0  0  0  0  0
   -0.6536   -7.2768   -0.8475 H   0  0  0  0  0  0
   -1.7439   -7.2791   -2.2076 H   0  0  0  0  0  0
   -2.5214   -5.0333   -1.6979 H   0  0  0  0  0  0
   -0.7714   -5.0165   -1.7523 H   0  0  0  0  0  0
    4.9098    0.7647   -0.9964 C   0  0  0  0  0  0
    3.5993    0.2865   -0.4131 C   0  0  0  0  0  0
    2.2988    0.7129   -0.7727 C   0  0  0  0  0  0
    1.9506    1.6391   -1.9195 C   0  0  0  0  0  0
    1.3928    0.0183    0.0375 C   0  0  0  0  0  0
    2.1194   -0.7395    0.9153 N   0  0  0  0  0  0
    3.4491   -0.5698    0.6676 C   0  0  0  0  0  0
    1.7294   -1.3324    1.6338 H   0  0  0  0  0  0
    4.8535    1.8093   -1.3038 H   0  0  0  0  0  0
    5.1977    0.1867   -1.8745 H   0  0  0  0  0  0
    5.7236    0.7096   -0.2729 H   0  0  0  0  0  0
    0.9648    1.4269   -2.3346 H   0  0  0  0  0  0
    2.6505    1.5307   -2.7484 H   0  0  0  0  0  0
    1.9728    2.6860   -1.6181 H   0  0  0  0  0  0
    4.1802   -1.0898    1.2689 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 46  1  0  0  0
 37 42  2  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 38 40  2  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 39 49  1  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 42 50  1  0  0  0
M  END
> <s_m_entry_id>
7963

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34126.2184916501

> <r_psp_Prime_Solv_GB>
-5190.07165698828

> <r_psp_Prime_Coulomb>
-26470.3267094966

> <r_psp_Prime_vdW>
-4058.30418533511

> <r_psp_Prime_Covalent>
4414.87229336536

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.03258069351

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.103118514426

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
469.876190803083

> <r_psp_Prime_Bond_SGB>
49966.9045879618

> <r_psp_Prime_Angle_Covalent>
2228.42210207851

> <r_psp_Prime_Angle_SGB>
-21652.1852845808

> <r_psp_Prime_Torsion_Covalent>
1716.57400048377

> <r_psp_Prime_NB14_LJ>
4236.2030413383

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25577.6209917083

> <r_psp_Prime_NB14_SGB>
-15624.6321570551

> <r_psp_Prime_NBShort_LJ>
-7879.28543513965

> <r_psp_Prime_NBShort_Lipo>
-2176.03258069351

> <r_psp_Prime_NBShort_Elec>
-53068.5418688549

> <r_psp_Prime_NBShort_SGB>
18021.6924491095

> <r_psp_Prime_NBLong_LJ>
-415.221791533763

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1020.59416764991

> <r_psp_Prime_NBLong_SGB>
-1163.77709572802

> <r_psp_Prime_Self_SGB>
-34738.0741566957

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
887

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKFtuSF1bY0hdMyljKFtDSDNdKWMzW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
28.417555

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,25274-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
564

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-7.73715678993195

> <r_i_glide_ligand_efficiency>
-0.309486271597278

> <r_i_glide_ligand_efficiency_sa>
-0.904943346912839

> <r_i_glide_ligand_efficiency_ln>
-1.8339380230926

> <r_i_glide_gscore>
-7.73715678993195

> <r_i_glide_evdw>
-40.7324295043945

> <r_i_glide_ecoul>
0.593931078910828

> <r_i_glide_energy>
-40.1384984254837

> <r_i_glide_einternal>
1.42471480369568

> <r_i_glide_emodel>
-56.4202171435713

> <i_i_glide_confnum>
23

> <i_i_glide_posenum>
345

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
25274

> <s_rge_R1_s_m_title>
25274

> <s_rge_R1_s_m_entry_id>
16387

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.231

> <s_rge_R1_s_m_smiles>
Cc1c([*])[nH]cc1C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
158

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
231

> <r_rge_R1_r_sd_MW>
95.1424

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
15.79

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.2432

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1c(C)c[nH]c1

> <i_rge_R1_i_sd_canvasUID>
176

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1c(C)c[nH]c1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
f1baf1226d57db908f7f176d6eabf88c05463c55bfd17c5455deb2e7

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-38.4891930082304

> <r_psp_MMGBSA_dG_Bind_Coulomb>
4.92732104242532

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.48126378800043

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00551343124527648

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.0860610188547

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
23.7530748685922

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.5592782570511

> <r_psp_Lig_Strain_Energy>
4.29897765794409

> <r_psp_Lig_Strain_Coulomb>
-0.686817335874203

> <r_psp_Lig_Strain_Covalent>
2.48146465611399

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0246554973200701

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.442349346966651

> <r_psp_Lig_Strain_vdW>
2.92202418735089

> <r_psp_Ligand_Energy>
7.52174209188895

> <r_psp_Ligand_Coulomb>
-16.3382165960272

> <r_psp_Ligand_Covalent>
21.9845037559503

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.42188733717849

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-7.27295149428512

> <r_psp_Ligand_vdW>
10.5702937634295

> <r_psp_Complex_Energy>
-34126.2184916501

> <r_psp_Complex_Coulomb>
-26470.3267094966

> <r_psp_Complex_Covalent>
4414.87229336536

> <r_psp_Complex_Hbond>
-550.103118514426

> <r_psp_Complex_Lipo>
-2176.03258069351

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.07165698828

> <r_psp_Complex_vdW>
-4058.30418533511

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-42.788170666121

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
5.61413837825967

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00551343124504911

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.1107165161698

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
24.1954242155607

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.4813024444065

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.53956772032921

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.30935158049382

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.12309217098912

> <r_i_glide_lipo>
-4.24410738161281

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.21644683029209

> <r_i_glide_erotb>
0.670929235356062

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2107

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   335.448

> <r_qp_dipole>
     7.956

> <r_qp_SASA>
   659.038

> <r_qp_FOSA>
   381.143

> <r_qp_FISA>
    64.272

> <r_qp_PISA>
   213.623

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1150.460

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0550219

> <r_qp_ACxDN^.5/SA>
   0.0065704

> <r_qp_glob>
   0.8056914

> <r_qp_QPpolrz>
    40.643

> <r_qp_QPlogPC16>
    11.544

> <r_qp_QPlogPoct>
    19.493

> <r_qp_QPlogPw>
     9.611

> <r_qp_QPlogPo/w>
     4.780

> <r_qp_QPlogS>
    -6.464

> <r_qp_CIQPlogS>
    -5.546

> <r_qp_QPlogHERG>
    -5.695

> <r_qp_QPPCaco>
  2434.501

> <r_qp_QPlogBB>
    -0.217

> <r_qp_QPPMDCK>
  1294.236

> <r_qp_QPlogKp>
    -1.759

> <r_qp_IP(eV)>
     7.990

> <r_qp_EA(eV)>
     0.507

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.935

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    60.032

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00174901313001042

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,31539
                    3D
 Structure written by MMmdl.
 52 54  0  0  1  0            999 V2000
   -3.6968    1.5009   -0.3125 C   0  0  0  0  0  0
   -2.5128    0.7551   -0.3047 C   0  0  0  0  0  0
   -1.2630    1.2973   -0.7175 C   0  0  0  0  0  0
   -1.2261    2.6336   -1.1546 C   0  0  0  0  0  0
   -2.4033    3.3790   -1.1656 C   0  0  0  0  0  0
   -3.6100    2.8217   -0.7524 C   0  0  0  0  0  0
   -0.2679    0.2598   -0.5660 C   0  0  0  0  0  0
   -0.9452   -0.8852   -0.1123 C   0  0  0  0  0  0
   -2.2687   -0.5467    0.0649 N   0  0  0  0  0  0
   -0.4517   -2.1938    0.2684 C   0  0  0  0  0  0
    0.7804   -2.4870   -0.1867 N   0  0  0  0  0  0
   -1.1333   -2.9679    0.9444 O   0  0  0  0  0  0
    1.5329   -3.7124    0.0807 C   0  0  0  0  0  0
    2.6760   -3.9463   -0.9364 C   0  0  0  0  0  0
    3.5037   -5.2161   -0.6570 C   0  0  0  0  0  0
    4.0048   -5.2753    0.7951 C   0  0  0  0  0  0
    2.8404   -5.1516    1.7907 C   0  0  0  0  0  0
    1.9979   -3.8830    1.5518 C   0  0  0  0  0  0
   -4.6401    1.0810    0.0046 H   0  0  0  0  0  0
   -0.2983    3.0818   -1.4784 H   0  0  0  0  0  0
   -2.3798    4.4061   -1.4998 H   0  0  0  0  0  0
   -4.5032    3.4288   -0.7742 H   0  0  0  0  0  0
   -2.9415   -1.2118    0.4187 H   0  0  0  0  0  0
    1.2838   -1.7579   -0.6720 H   0  0  0  0  0  0
    0.8411   -4.5393   -0.0996 H   0  0  0  0  0  0
    2.2754   -3.9933   -1.9502 H   0  0  0  0  0  0
    3.3556   -3.0928   -0.9041 H   0  0  0  0  0  0
    2.8943   -6.0968   -0.8653 H   0  0  0  0  0  0
    4.3499   -5.2645   -1.3437 H   0  0  0  0  0  0
    4.5420   -6.2090    0.9658 H   0  0  0  0  0  0
    4.7231   -4.4726    0.9689 H   0  0  0  0  0  0
    2.1991   -6.0305    1.7064 H   0  0  0  0  0  0
    3.2239   -5.1546    2.8118 H   0  0  0  0  0  0
    2.6045   -3.0196    1.8307 H   0  0  0  0  0  0
    1.1396   -3.8954    2.2248 H   0  0  0  0  0  0
    3.7291    0.6032   -1.4869 C   0  0  0  0  0  0
    3.1821    1.2239   -0.3199 O   0  0  0  0  0  0
    1.8328    1.0631   -0.0618 C   0  0  0  0  0  0
    1.0632    0.3789   -0.8322 N   0  0  0  0  0  0
    1.4554    1.7682    1.2592 C   0  0  0  0  0  0
    1.7764    3.2759    1.1969 C   0  0  0  0  0  0
    2.1502    1.0829    2.4532 C   0  0  0  0  0  0
    4.7974    0.8139   -1.5348 H   0  0  0  0  0  0
    3.2789    0.9905   -2.4031 H   0  0  0  0  0  0
    3.6126   -0.4825   -1.4654 H   0  0  0  0  0  0
    0.3853    1.6914    1.4486 H   0  0  0  0  0  0
    1.2529    3.7644    0.3740 H   0  0  0  0  0  0
    2.8436    3.4639    1.0699 H   0  0  0  0  0  0
    1.4670    3.7769    2.1147 H   0  0  0  0  0  0
    1.8814    0.0272    2.5197 H   0  0  0  0  0  0
    1.8574    1.5486    3.3949 H   0  0  0  0  0  0
    3.2376    1.1450    2.3855 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 40  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 46  1  0  0  0
 41 47  1  0  0  0
 41 48  1  0  0  0
 41 49  1  0  0  0
 42 50  1  0  0  0
 42 51  1  0  0  0
 42 52  1  0  0  0
M  END
> <s_m_entry_id>
7907

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34104.0012994021

> <r_psp_Prime_Solv_GB>
-5191.03097605643

> <r_psp_Prime_Coulomb>
-26470.9020259708

> <r_psp_Prime_vdW>
-4046.34582736846

> <r_psp_Prime_Covalent>
4427.62846581496

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.98316012091

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.115241712881

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.241689774694

> <r_psp_Prime_Bond_SGB>
49978.8215248099

> <r_psp_Prime_Angle_Covalent>
2226.43578734737

> <r_psp_Prime_Angle_SGB>
-21656.9631811897

> <r_psp_Prime_Torsion_Covalent>
1733.9509886929

> <r_psp_Prime_NB14_LJ>
4247.47538520293

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25585.1538411752

> <r_psp_Prime_NB14_SGB>
-15628.0766366135

> <r_psp_Prime_NBShort_LJ>
-7878.97375744444

> <r_psp_Prime_NBShort_Lipo>
-2176.98316012091

> <r_psp_Prime_NBShort_Elec>
-53073.540768134

> <r_psp_Prime_NBShort_SGB>
18027.1235923951

> <r_psp_Prime_NBLong_LJ>
-414.847455126955

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.48490098804

> <r_psp_Prime_NBLong_SGB>
-1166.76535880162

> <r_psp_Prime_Self_SGB>
-34745.1709166566

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
831

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFxOPUMoXE9bQ0gzXSlbQ0hdKFtDSDNdKVtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
43.925336

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,31539-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1925

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-7.70563326548225

> <r_i_glide_ligand_efficiency>
-0.30822533061929

> <r_i_glide_ligand_efficiency_sa>
-0.901256333130318

> <r_i_glide_ligand_efficiency_ln>
-1.82646600311422

> <r_i_glide_gscore>
-7.70563326548225

> <r_i_glide_evdw>
-39.0954093933105

> <r_i_glide_ecoul>
-0.999249935150146

> <r_i_glide_energy>
-40.0946593284607

> <r_i_glide_einternal>
2.6463930606842

> <r_i_glide_emodel>
-54.0983903762167

> <i_i_glide_confnum>
73

> <i_i_glide_posenum>
241

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
31539

> <s_rge_R1_s_m_title>
31539

> <s_rge_R1_s_m_entry_id>
17589

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.827

> <s_rge_R1_s_m_smiles>
[*]/N=C(\C(C)C)OC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
682

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
827

> <r_rge_R1_r_sd_MW>
101.1469

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
33.08

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.2051

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
COC(=N[H])C(C)C

> <i_rge_R1_i_sd_canvasUID>
768

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
COC(=N\[H])\C(C)C

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
f1754c681509de3849296da55a03d43a6faea9fff5823b261388f70f

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-36.9497938654022

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.57204237535916

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.81678979945809

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0176366297000641

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.1787035128586

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
26.4816836321143

> <r_psp_MMGBSA_dG_Bind_vdW>
-39.4798847789716

> <r_psp_Lig_Strain_Energy>
10.4209514243325

> <r_psp_Lig_Strain_Coulomb>
0.408028212477141

> <r_psp_Lig_Strain_Covalent>
4.81699066757115

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0113010750132743

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.142886155275193

> <r_psp_Lig_Strain_vdW>
5.3501197745727

> <r_psp_Ligand_Energy>
28.1995351970922

> <r_psp_Ligand_Coulomb>
-7.41416965248022

> <r_psp_Ligand_Covalent>
32.4051501940943

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.27982427056851

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.9608793259514

> <r_psp_Ligand_vdW>
16.449258251998

> <r_psp_Complex_Energy>
-34104.0012994021

> <r_psp_Complex_Coulomb>
-26470.9020259708

> <r_psp_Complex_Covalent>
4427.62846581496

> <r_psp_Complex_Hbond>
-550.115241712881

> <r_psp_Complex_Lipo>
-2176.98316012091

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5191.03097605643

> <r_psp_Complex_vdW>
-4046.34582736846

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-47.3707452896851

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.98007058787334

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0176366296998367

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.1674024378403

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
26.624569787391

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-44.8300045535489

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.47799175461609

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.21698763192413

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.75820844206916

> <r_i_glide_lipo>
-4.20464752002366

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.371575254938

> <r_i_glide_erotb>
0.975247469417461

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2130

> <s_epik_Chemistry_Notes>
This compound has an imine and may undergo hydrolysis.

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   341.452

> <r_qp_dipole>
     3.668

> <r_qp_SASA>
   632.769

> <r_qp_FOSA>
   403.416

> <r_qp_FISA>
    69.295

> <r_qp_PISA>
   160.058

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1158.986

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0116080

> <r_qp_ACxDN^.5/SA>
   0.0078224

> <r_qp_glob>
   0.8432797

> <r_qp_QPpolrz>
    38.547

> <r_qp_QPlogPC16>
    11.062

> <r_qp_QPlogPoct>
    17.236

> <r_qp_QPlogPw>
     8.076

> <r_qp_QPlogPo/w>
     4.607

> <r_qp_QPlogS>
    -5.540

> <r_qp_CIQPlogS>
    -5.155

> <r_qp_QPlogHERG>
    -4.831

> <r_qp_QPPCaco>
  2181.589

> <r_qp_QPlogBB>
    -0.387

> <r_qp_QPPMDCK>
  1149.538

> <r_qp_QPlogKp>
    -1.753

> <r_qp_IP(eV)>
     8.133

> <r_qp_EA(eV)>
     0.470

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.804

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    71.505

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0173901755353413

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,31539
                    3D
 Structure written by MMmdl.
 52 54  0  0  1  0            999 V2000
    1.6377    2.2394   -5.0011 C   0  0  0  0  0  0
    2.0019    1.7831   -3.7295 C   0  0  0  0  0  0
    1.2954    0.7489   -3.0541 C   0  0  0  0  0  0
    0.1865    0.1695   -3.6950 C   0  0  0  0  0  0
   -0.1803    0.6206   -4.9618 C   0  0  0  0  0  0
    0.5323    1.6331   -5.5978 C   0  0  0  0  0  0
    1.9344    0.5387   -1.7797 C   0  0  0  0  0  0
    3.0098    1.4341   -1.7199 C   0  0  0  0  0  0
    3.0151    2.1709   -2.8867 N   0  0  0  0  0  0
    3.9252    1.6788   -0.6234 C   0  0  0  0  0  0
    5.0468    2.3501   -0.9558 N   0  0  0  0  0  0
    3.6810    1.2879    0.5190 O   0  0  0  0  0  0
    6.1117    2.7490   -0.0332 C   0  0  0  0  0  0
    7.4524    3.0414   -0.7496 C   0  0  0  0  0  0
    8.5790    3.4919    0.2010 C   0  0  0  0  0  0
    8.1445    4.6540    1.1083 C   0  0  0  0  0  0
    6.8742    4.2986    1.8976 C   0  0  0  0  0  0
    5.7172    3.8576    0.9793 C   0  0  0  0  0  0
    2.1801    3.0261   -5.5046 H   0  0  0  0  0  0
   -0.3806   -0.6141   -3.2144 H   0  0  0  0  0  0
   -1.0321    0.1784   -5.4577 H   0  0  0  0  0  0
    0.2195    1.9591   -6.5791 H   0  0  0  0  0  0
    3.6933    2.8996   -3.0543 H   0  0  0  0  0  0
    5.1410    2.6809   -1.9043 H   0  0  0  0  0  0
    6.3267    1.8703    0.5807 H   0  0  0  0  0  0
    7.7820    2.1625   -1.3059 H   0  0  0  0  0  0
    7.2951    3.8374   -1.4791 H   0  0  0  0  0  0
    8.8897    2.6476    0.8185 H   0  0  0  0  0  0
    9.4569    3.7818   -0.3777 H   0  0  0  0  0  0
    8.9505    4.9096    1.7971 H   0  0  0  0  0  0
    7.9645    5.5445    0.5041 H   0  0  0  0  0  0
    7.0998    3.4964    2.6019 H   0  0  0  0  0  0
    6.5625    5.1517    2.5016 H   0  0  0  0  0  0
    5.3765    4.7341    0.4257 H   0  0  0  0  0  0
    4.8799    3.5305    1.5974 H   0  0  0  0  0  0
    0.5245    3.3156    0.1034 C   0  0  0  0  0  0
    0.0384    2.1058   -0.4760 O   0  0  0  0  0  0
   -0.2204    1.0813    0.3769 C   0  0  0  0  0  0
   -1.2025    1.4025    1.2871 N   0  0  0  0  0  0
    0.4013   -0.1208    0.2849 C   0  0  0  0  0  0
    1.4791   -0.4813   -0.7448 C   0  0  0  0  0  0
    0.0873   -1.2788    1.2281 C   0  0  0  0  0  0
    0.8147    4.0002   -0.6934 H   0  0  0  0  0  0
    1.4059    3.1375    0.7220 H   0  0  0  0  0  0
   -0.2340    3.8162    0.7068 H   0  0  0  0  0  0
   -1.5114    0.7342    1.9778 H   0  0  0  0  0  0
    1.1306   -1.3717   -1.2698 H   0  0  0  0  0  0
    2.3458   -0.8292   -0.1820 H   0  0  0  0  0  0
    0.9827   -1.5710    1.7777 H   0  0  0  0  0  0
   -0.2665   -2.1410    0.6620 H   0  0  0  0  0  0
   -0.6798   -1.0367    1.9634 H   0  0  0  0  0  0
   -1.6422    2.3113    1.2798 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 38 40  2  0  0  0
 39 46  1  0  0  0
 39 52  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 41 47  1  0  0  0
 41 48  1  0  0  0
 42 49  1  0  0  0
 42 50  1  0  0  0
 42 51  1  0  0  0
M  END
> <s_m_entry_id>
7750

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34157.338886034

> <r_psp_Prime_Solv_GB>
-5183.62963492622

> <r_psp_Prime_Coulomb>
-26506.8791540598

> <r_psp_Prime_vdW>
-4060.97107611122

> <r_psp_Prime_Covalent>
4417.22633391144

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.73294205546

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.099878805188

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.520205863665

> <r_psp_Prime_Bond_SGB>
49981.3701840552

> <r_psp_Prime_Angle_Covalent>
2223.39618017325

> <r_psp_Prime_Angle_SGB>
-21665.4311193667

> <r_psp_Prime_Torsion_Covalent>
1726.30994787453

> <r_psp_Prime_NB14_LJ>
4241.08582167771

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25545.6767745125

> <r_psp_Prime_NB14_SGB>
-15618.5876509062

> <r_psp_Prime_NBShort_LJ>
-7886.66570594615

> <r_psp_Prime_NBShort_Lipo>
-2176.73294205546

> <r_psp_Prime_NBShort_Elec>
-53070.7446189425

> <r_psp_Prime_NBShort_SGB>
18024.888303063

> <r_psp_Prime_NBLong_LJ>
-415.391191842779

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.18869037014

> <r_psp_Prime_NBLong_SGB>
-1159.31171960795

> <r_psp_Prime_Self_SGB>
-34746.5576321636

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
674

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdL0MoW0NIM10pPUMoW05IMl0pXE9bQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF0zW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTM=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
4.1813164340007e-012

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
31.856666

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,31539-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1926

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-7.57800751781312

> <r_i_glide_ligand_efficiency>
-0.303120300712525

> <r_i_glide_ligand_efficiency_sa>
-0.886329135144847

> <r_i_glide_ligand_efficiency_ln>
-1.79621487628161

> <r_i_glide_gscore>
-7.57800751781312

> <r_i_glide_evdw>
-42.235538482666

> <r_i_glide_ecoul>
-0.913758635520935

> <r_i_glide_energy>
-43.149297118187

> <r_i_glide_einternal>
7.13312244415283

> <r_i_glide_emodel>
-58.1432373781585

> <i_i_glide_confnum>
64

> <i_i_glide_posenum>
243

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
31539

> <s_rge_R1_s_m_title>
31539

> <s_rge_R1_s_m_entry_id>
17590

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.827

> <s_rge_R1_s_m_smiles>
[*]CC(C)/C(=N\[H])OC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
682

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
827

> <r_rge_R1_r_sd_MW>
101.1469

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
33.08

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.2051

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
COC(=N[H])C(C)C

> <i_rge_R1_i_sd_canvasUID>
768

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
COC(=N\[H])\C(C)C

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
da401f3c14cdd6847b47ce8b9ccc2073fdfc17f0fdd52af28eee7389

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-45.1887160412953

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.80853862339063

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.4561230136278

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00227372200731679

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.1044920559875

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
32.3718022532421

> <r_psp_MMGBSA_dG_Bind_vdW>
-51.1013369066864

> <r_psp_Lig_Strain_Energy>
5.33745913969457

> <r_psp_Lig_Strain_Coulomb>
0.132635899996643

> <r_psp_Lig_Strain_Covalent>
3.45632388174044

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.120148770022346

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.227398961202795

> <r_psp_Lig_Strain_vdW>
1.85574954913794

> <r_psp_Ligand_Energy>
-16.8991292589142

> <r_psp_Ligand_Coulomb>
-42.1548014934083

> <r_psp_Ligand_Covalent>
23.363685076401

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.10381766198934

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.44965681687546

> <r_psp_Ligand_vdW>
13.445461636958

> <r_psp_Complex_Energy>
-34157.338886034

> <r_psp_Complex_Coulomb>
-26506.8791540598

> <r_psp_Complex_Covalent>
4417.22633391144

> <r_psp_Complex_Hbond>
-550.099878805188

> <r_psp_Complex_Lipo>
-2176.73294205546

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5183.62963492622

> <r_psp_Complex_vdW>
-4060.97107611122

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.5261751809376

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.94117452342834

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00227372200708942

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.2246408260053

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
32.599201214447

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-52.9570864558286

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.80754864165181

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.71132296247772

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.7110798983298

> <r_i_glide_lipo>
-4.37538258222963

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.92903168553951

> <r_i_glide_erotb>
0.975247469417461

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2224

> <s_epik_Chemistry_Notes>
This compound has an imine and may undergo hydrolysis.

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   341.452

> <r_qp_dipole>
     4.525

> <r_qp_SASA>
   636.528

> <r_qp_FOSA>
   387.855

> <r_qp_FISA>
    82.752

> <r_qp_PISA>
   165.921

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1148.799

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0178208

> <r_qp_ACxDN^.5/SA>
   0.0094261

> <r_qp_glob>
   0.8333802

> <r_qp_QPpolrz>
    37.553

> <r_qp_QPlogPC16>
    11.549

> <r_qp_QPlogPoct>
    19.613

> <r_qp_QPlogPw>
    10.433

> <r_qp_QPlogPo/w>
     4.169

> <r_qp_QPlogS>
    -5.068

> <r_qp_CIQPlogS>
    -5.050

> <r_qp_QPlogHERG>
    -5.019

> <r_qp_QPPCaco>
  1626.144

> <r_qp_QPlogBB>
    -0.592

> <r_qp_QPPMDCK>
   836.735

> <r_qp_QPlogKp>
    -1.884

> <r_qp_IP(eV)>
     7.604

> <r_qp_EA(eV)>
     0.179

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.565

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    75.213

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0381595914988335

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,34694
                    3D
 Structure written by MMmdl.
 50 53  0  0  1  0            999 V2000
   -3.3287    1.6782   -0.2502 C   0  0  0  0  0  0
   -2.2525    0.7847   -0.2141 C   0  0  0  0  0  0
   -0.9010    1.2134   -0.0919 C   0  0  0  0  0  0
   -0.6467    2.5945   -0.0118 C   0  0  0  0  0  0
   -1.7151    3.4887   -0.0454 C   0  0  0  0  0  0
   -3.0263    3.0366   -0.1616 C   0  0  0  0  0  0
   -0.0626    0.0391   -0.0872 C   0  0  0  0  0  0
   -0.9237   -1.0620   -0.2033 C   0  0  0  0  0  0
   -2.2159   -0.5858   -0.2892 N   0  0  0  0  0  0
   -0.5965   -2.4699   -0.3173 C   0  0  0  0  0  0
   -1.6072   -3.3141   -0.0250 N   0  0  0  0  0  0
    0.5295   -2.8473   -0.6434 O   0  0  0  0  0  0
   -1.5453   -4.7762   -0.0780 C   0  0  0  0  0  0
   -2.6691   -5.4578    0.7402 C   0  0  0  0  0  0
   -2.6385   -6.9976    0.6748 C   0  0  0  0  0  0
   -2.5792   -7.5178   -0.7703 C   0  0  0  0  0  0
   -1.3846   -6.9169   -1.5279 C   0  0  0  0  0  0
   -1.3902   -5.3757   -1.5019 C   0  0  0  0  0  0
   -4.3505    1.3408   -0.3445 H   0  0  0  0  0  0
    0.3638    2.9656    0.0763 H   0  0  0  0  0  0
   -1.5234    4.5499    0.0185 H   0  0  0  0  0  0
   -3.8303    3.7577   -0.1867 H   0  0  0  0  0  0
   -3.0056   -1.2049   -0.4002 H   0  0  0  0  0  0
   -2.5128   -2.9203    0.1817 H   0  0  0  0  0  0
   -0.6280   -5.0573    0.4462 H   0  0  0  0  0  0
   -2.6209   -5.1413    1.7833 H   0  0  0  0  0  0
   -3.6350   -5.1284    0.3535 H   0  0  0  0  0  0
   -1.7717   -7.3651    1.2264 H   0  0  0  0  0  0
   -3.5140   -7.4069    1.1805 H   0  0  0  0  0  0
   -2.5106   -8.6062   -0.7711 H   0  0  0  0  0  0
   -3.5066   -7.2691   -1.2891 H   0  0  0  0  0  0
   -0.4565   -7.2808   -1.0843 H   0  0  0  0  0  0
   -1.3844   -7.2701   -2.5600 H   0  0  0  0  0  0
   -2.2224   -5.0332   -2.1190 H   0  0  0  0  0  0
   -0.4770   -5.0113   -1.9741 H   0  0  0  0  0  0
    1.4595    0.0645    0.0285 C   0  0  0  0  0  0
    2.0016   -0.0999    1.4826 C   0  0  0  0  0  0
    1.6187   -1.3654    1.9859 O   0  0  0  0  0  0
    3.4976    0.2559    1.5884 C   0  0  0  0  0  0
    3.0992    1.6902    1.9699 C   0  0  0  0  0  0
    1.7404    1.1152    2.3955 C   0  0  0  0  0  0
    1.9012   -0.7118   -0.5958 H   0  0  0  0  0  0
    1.8339    0.9895   -0.4116 H   0  0  0  0  0  0
    1.9733   -1.4598    2.8726 H   0  0  0  0  0  0
    4.0117   -0.2873    2.3843 H   0  0  0  0  0  0
    4.0836    0.1192    0.6786 H   0  0  0  0  0  0
    3.6872    2.1466    2.7668 H   0  0  0  0  0  0
    3.0413    2.3731    1.1204 H   0  0  0  0  0  0
    0.8509    1.7036    2.1755 H   0  0  0  0  0  0
    1.6851    0.8485    3.4531 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 38 44  1  0  0  0
 39 40  1  0  0  0
 39 45  1  0  0  0
 39 46  1  0  0  0
 40 41  1  0  0  0
 40 47  1  0  0  0
 40 48  1  0  0  0
 41 49  1  0  0  0
 41 50  1  0  0  0
M  END
> <s_m_entry_id>
7727

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34116.66517571

> <r_psp_Prime_Solv_GB>
-5198.88661892253

> <r_psp_Prime_Coulomb>
-26482.2464482875

> <r_psp_Prime_vdW>
-4045.00462853139

> <r_psp_Prime_Covalent>
4438.25029182309

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.10723653864

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-551.133635842524

> <r_psp_Prime_Packing>
-58.1290078501121

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.91324828385

> <r_psp_Prime_Bond_SGB>
49966.1838288541

> <r_psp_Prime_Angle_Covalent>
2227.258936219

> <r_psp_Prime_Angle_SGB>
-21654.6225738876

> <r_psp_Prime_Torsion_Covalent>
1744.07810732024

> <r_psp_Prime_NB14_LJ>
4239.98123986182

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25553.6133989624

> <r_psp_Prime_NB14_SGB>
-15620.5959812473

> <r_psp_Prime_NBShort_LJ>
-7870.06553308557

> <r_psp_Prime_NBShort_Lipo>
-2179.10723653864

> <r_psp_Prime_NBShort_Elec>
-53052.6970279905

> <r_psp_Prime_NBShort_SGB>
18017.3659129889

> <r_psp_Prime_NBLong_LJ>
-414.920335307647

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.83718074059

> <r_psp_Prime_NBLong_SGB>
-1171.37530889037

> <r_psp_Prime_Self_SGB>
-34735.8424967403

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
651

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdQzMoW09IXSlbQ0gyXVtDSDJdW0NIMl0zKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
47.324516

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,34694-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1548

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-7.44785375911329

> <r_i_glide_ligand_efficiency>
-0.310327239963054

> <r_i_glide_ligand_efficiency_sa>
-0.89513865603453

> <r_i_glide_ligand_efficiency_ln>
-1.78261316429545

> <r_i_glide_gscore>
-7.44785375911329

> <r_i_glide_evdw>
-33.1731338500977

> <r_i_glide_ecoul>
-0.869710803031921

> <r_i_glide_energy>
-34.0428446531296

> <r_i_glide_einternal>
5.9625825881958

> <r_i_glide_emodel>
-46.1303047722036

> <i_i_glide_confnum>
165

> <i_i_glide_posenum>
296

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
34694

> <s_rge_R1_s_m_title>
34694

> <s_rge_R1_s_m_entry_id>
17271

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.658

> <s_rge_R1_s_m_smiles>
[*]CC1(O)CCC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
530

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
658

> <r_rge_R1_r_sd_MW>
86.1323

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.7929

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC1(O)CCC1

> <i_rge_R1_i_sd_canvasUID>
599

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC1(O)CCC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
eed0144ce2db0946a4eef5e82b96e873eee9d677786e697b55af4c5d

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-35.7881072037781

> <r_psp_MMGBSA_dG_Bind_Coulomb>
1.94589019575142

> <r_psp_MMGBSA_dG_Bind_Covalent>
7.13186698951358

> <r_psp_MMGBSA_dG_Bind_Hbond>
-1.03603075934257

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.2906054977466

> <r_psp_MMGBSA_dG_Bind_Packing>
-2.28436542290316

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
17.9475950401547

> <r_psp_MMGBSA_dG_Bind_vdW>
-33.2024577491061

> <r_psp_Lig_Strain_Energy>
12.6371840895557

> <r_psp_Lig_Strain_Coulomb>
0.518250833492647

> <r_psp_Lig_Strain_Covalent>
7.13206785762671

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.040628105200843

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.244393730372764

> <r_psp_Lig_Strain_vdW>
4.78309977326435

> <r_psp_Ligand_Energy>
14.3739722275841

> <r_psp_Ligand_Coulomb>
-25.2765245402762

> <r_psp_Ligand_Covalent>
40.7118990121678

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.29199870341461

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.2824336000987

> <r_psp_Ligand_vdW>
11.5130300592059

> <r_psp_Complex_Energy>
-34116.66517571

> <r_psp_Complex_Coulomb>
-26482.2464482875

> <r_psp_Complex_Covalent>
4438.25029182309

> <r_psp_Complex_Hbond>
-551.133635842524

> <r_psp_Complex_Lipo>
-2179.10723653864

> <r_psp_Complex_Packing>
-58.1290078501121

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5198.88661892253

> <r_psp_Complex_vdW>
-4045.00462853139

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.4252912932789

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
1.42763936221672

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-1.03603075934234

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.249977392541

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-2.28436542290321

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
17.7032013097842

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-37.9855575223751

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.49117113349075

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.23675670023613

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.56573626309588

> <r_i_glide_lipo>
-4.18899765871448

> <r_i_glide_hbond>
-0.163495686576806

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.18626614833593

> <r_i_glide_erotb>
0.880019047473601

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2291

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   326.438

> <r_qp_dipole>
     4.959

> <r_qp_SASA>
   620.225

> <r_qp_FOSA>
   390.130

> <r_qp_FISA>
    72.022

> <r_qp_PISA>
   158.073

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1101.640

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0223269

> <r_qp_ACxDN^.5/SA>
   0.0090760

> <r_qp_glob>
   0.8317176

> <r_qp_QPpolrz>
    36.233

> <r_qp_QPlogPC16>
    10.743

> <r_qp_QPlogPoct>
    17.840

> <r_qp_QPlogPw>
     9.269

> <r_qp_QPlogPo/w>
     4.089

> <r_qp_QPlogS>
    -5.157

> <r_qp_CIQPlogS>
    -4.554

> <r_qp_QPlogHERG>
    -5.009

> <r_qp_QPPCaco>
  2055.504

> <r_qp_QPlogBB>
    -0.432

> <r_qp_QPPMDCK>
  1077.898

> <r_qp_QPlogKp>
    -1.810

> <r_qp_IP(eV)>
     8.298

> <r_qp_EA(eV)>
     0.300

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.573

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    66.109

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0352078973558658

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,34694
                    3D
 Structure written by MMmdl.
 50 53  0  0  1  0            999 V2000
   -3.4736   -1.2997    0.1004 C   0  0  0  0  0  0
   -2.3133   -0.5175    0.0987 C   0  0  0  0  0  0
   -1.0086   -1.0882    0.0538 C   0  0  0  0  0  0
   -0.8874   -2.4864   -0.0098 C   0  0  0  0  0  0
   -2.0418   -3.2670   -0.0138 C   0  0  0  0  0  0
   -3.3047   -2.6834    0.0430 C   0  0  0  0  0  0
   -0.0752    0.0031    0.0974 C   0  0  0  0  0  0
   -0.8103    1.1915    0.0642 C   0  0  0  0  0  0
   -2.1430    0.8495    0.1320 N   0  0  0  0  0  0
   -0.3664    2.5643    0.1079 C   0  0  0  0  0  0
    0.9066    2.7491   -0.2889 N   0  0  0  0  0  0
   -1.1164    3.4747    0.4663 O   0  0  0  0  0  0
    1.6250    4.0236   -0.3028 C   0  0  0  0  0  0
    1.9881    4.5748    1.1018 C   0  0  0  0  0  0
    2.7935    5.8882    1.0617 C   0  0  0  0  0  0
    4.0206    5.7912    0.1411 C   0  0  0  0  0  0
    3.6194    5.3511   -1.2760 C   0  0  0  0  0  0
    2.8296    4.0276   -1.2751 C   0  0  0  0  0  0
   -4.4599   -0.8611    0.1377 H   0  0  0  0  0  0
    0.0846   -2.9551   -0.0525 H   0  0  0  0  0  0
   -1.9557   -4.3428   -0.0600 H   0  0  0  0  0  0
   -4.1772   -3.3201    0.0390 H   0  0  0  0  0  0
   -2.8690    1.5506    0.1709 H   0  0  0  0  0  0
    1.4563    1.9288   -0.5014 H   0  0  0  0  0  0
    0.9381    4.7585   -0.7306 H   0  0  0  0  0  0
    1.0861    4.7285    1.6955 H   0  0  0  0  0  0
    2.5874    3.8294    1.6274 H   0  0  0  0  0  0
    2.1468    6.6970    0.7175 H   0  0  0  0  0  0
    3.1069    6.1609    2.0703 H   0  0  0  0  0  0
    4.5318    6.7539    0.1006 H   0  0  0  0  0  0
    4.7368    5.0814    0.5578 H   0  0  0  0  0  0
    3.0135    6.1319   -1.7386 H   0  0  0  0  0  0
    4.5093    5.2506   -1.8985 H   0  0  0  0  0  0
    3.5182    3.2305   -0.9903 H   0  0  0  0  0  0
    2.4950    3.8072   -2.2901 H   0  0  0  0  0  0
    3.4329    0.3480    1.0119 C   0  0  0  0  0  0
    1.9924   -0.0942    1.3448 C   0  0  0  0  0  0
    1.2921   -0.1147    0.0861 O   0  0  0  0  0  0
    1.3660    0.6208    2.5684 C   0  0  0  0  0  0
    1.8526   -0.5610    3.4250 C   0  0  0  0  0  0
    1.8862   -1.4083    2.1407 C   0  0  0  0  0  0
    4.0737    0.3589    1.8941 H   0  0  0  0  0  0
    3.4433    1.3526    0.5895 H   0  0  0  0  0  0
    3.8906   -0.3223    0.2835 H   0  0  0  0  0  0
    1.7991    1.5894    2.8206 H   0  0  0  0  0  0
    0.2802    0.7165    2.5581 H   0  0  0  0  0  0
    2.8360   -0.4038    3.8722 H   0  0  0  0  0  0
    1.1568   -0.9017    4.1925 H   0  0  0  0  0  0
    0.9661   -1.9659    1.9695 H   0  0  0  0  0  0
    2.7317   -2.0906    2.0450 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 39 40  1  0  0  0
 39 45  1  0  0  0
 39 46  1  0  0  0
 40 41  1  0  0  0
 40 47  1  0  0  0
 40 48  1  0  0  0
 41 49  1  0  0  0
 41 50  1  0  0  0
M  END
> <s_m_entry_id>
7800

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34119.1714444638

> <r_psp_Prime_Solv_GB>
-5189.82304179509

> <r_psp_Prime_Coulomb>
-26485.7961762184

> <r_psp_Prime_vdW>
-4052.92775463877

> <r_psp_Prime_Covalent>
4432.52638976631

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.77862931968

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.119698270529

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.110287802255

> <r_psp_Prime_Bond_SGB>
49975.8939058546

> <r_psp_Prime_Angle_Covalent>
2227.89580520987

> <r_psp_Prime_Angle_SGB>
-21660.7511810946

> <r_psp_Prime_Torsion_Covalent>
1737.52029675418

> <r_psp_Prime_NB14_LJ>
4239.64787261768

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25536.8514212137

> <r_psp_Prime_NB14_SGB>
-15617.9279385257

> <r_psp_Prime_NBShort_LJ>
-7877.77405574205

> <r_psp_Prime_NBShort_Lipo>
-2176.77862931968

> <r_psp_Prime_NBShort_Elec>
-53039.2365830352

> <r_psp_Prime_NBShort_SGB>
18023.1015638134

> <r_psp_Prime_NBLong_LJ>
-414.801571514397

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.58898560307

> <r_psp_Prime_NBLong_SGB>
-1167.14886960519

> <r_psp_Prime_Self_SGB>
-34742.9905222376

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
724

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE9DMyhbQ0gzXSlbQ0gyXVtDSDJdW0NIMl0zKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
44.9255

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,34694-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1549

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.34077713681747

> <r_i_glide_ligand_efficiency>
-0.347532380700728

> <r_i_glide_ligand_efficiency_sa>
-1.00245685240512

> <r_i_glide_ligand_efficiency_ln>
-1.99633070216399

> <r_i_glide_gscore>
-8.34077713681747

> <r_i_glide_evdw>
-36.2469711303711

> <r_i_glide_ecoul>
-0.618373692035675

> <r_i_glide_energy>
-36.8653448224068

> <r_i_glide_einternal>
5.51277923583984

> <r_i_glide_emodel>
-52.9265703222369

> <i_i_glide_confnum>
132

> <i_i_glide_posenum>
90

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
34694

> <s_rge_R1_s_m_title>
34694

> <s_rge_R1_s_m_entry_id>
17272

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.658

> <s_rge_R1_s_m_smiles>
[*]OC1(C)CCC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
530

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
658

> <r_rge_R1_r_sd_MW>
86.1323

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.7929

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC1(O)CCC1

> <i_rge_R1_i_sd_canvasUID>
599

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC1(O)CCC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
7969825151b8bcc2857a9bd4e691783d9ae60c69336a668fb0146ae4

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-40.6328937382423

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.60057791870713

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.77125345854802

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0220931873476502

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.1485546011118

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
27.4888756363753

> <r_psp_MMGBSA_dG_Bind_vdW>
-41.1217971259125

> <r_psp_Lig_Strain_Energy>
5.80791218979488

> <r_psp_Lig_Strain_Coulomb>
2.09221819253941

> <r_psp_Lig_Strain_Covalent>
1.77145432666269

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.254907875239606

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.233993956625142

> <r_psp_Lig_Strain_vdW>
1.92332575197832

> <r_psp_Ligand_Energy>
16.7124900082812

> <r_psp_Ligand_Coulomb>
-22.279784356723

> <r_psp_Ligand_Covalent>
40.3486104863474

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.10544238109116

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.7601370688795

> <r_psp_Ligand_vdW>
11.5092433286275

> <r_psp_Complex_Energy>
-34119.1714444638

> <r_psp_Complex_Coulomb>
-26485.7961762184

> <r_psp_Complex_Covalent>
4432.52638976631

> <r_psp_Complex_Hbond>
-550.119698270529

> <r_psp_Complex_Lipo>
-2176.77862931968

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.82304179509

> <r_psp_Complex_vdW>
-4052.92775463877

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-46.4408059279885

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.69279611128877

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0220931873474228

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.4034624763462

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
27.7228695930016

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-43.0451228778952

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.69303723909343

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.53955585864014

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.72531599356114

> <r_i_glide_lipo>
-5.22918095811391

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.08651061585325

> <r_i_glide_erotb>
0.880019047473601

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1323

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   326.438

> <r_qp_dipole>
     2.671

> <r_qp_SASA>
   591.377

> <r_qp_FOSA>
   362.058

> <r_qp_FISA>
    59.058

> <r_qp_PISA>
   170.261

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1077.551

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0066228

> <r_qp_ACxDN^.5/SA>
   0.0077720

> <r_qp_glob>
   0.8595258

> <r_qp_QPpolrz>
    36.027

> <r_qp_QPlogPC16>
    10.336

> <r_qp_QPlogPoct>
    16.179

> <r_qp_QPlogPw>
     7.950

> <r_qp_QPlogPo/w>
     4.278

> <r_qp_QPlogS>
    -5.045

> <r_qp_CIQPlogS>
    -4.682

> <r_qp_QPlogHERG>
    -4.617

> <r_qp_QPPCaco>
  2728.066

> <r_qp_QPlogBB>
    -0.211

> <r_qp_QPPMDCK>
  1463.718

> <r_qp_QPlogKp>
    -1.624

> <r_qp_IP(eV)>
     8.378

> <r_qp_EA(eV)>
     0.502

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.674

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    54.247

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0699992582855583

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,475715
                    3D
 Structure written by MMmdl.
 46 49  0  0  1  0            999 V2000
   -3.2052    1.7206    0.0036 C   0  0  0  0  0  0
   -2.0922    0.8724    0.0194 C   0  0  0  0  0  0
   -2.2138   -0.5461    0.0001 C   0  0  0  0  0  0
   -3.5002   -1.1115   -0.0357 C   0  0  0  0  0  0
   -4.6099   -0.2686   -0.0543 C   0  0  0  0  0  0
   -4.4619    1.1157   -0.0352 C   0  0  0  0  0  0
   -0.8781   -1.0781    0.0285 C   0  0  0  0  0  0
    0.0181    0.0009    0.0436 C   0  0  0  0  0  0
   -0.7430    1.1504    0.0588 N   0  0  0  0  0  0
    1.4642    0.0518    0.1173 C   0  0  0  0  0  0
    2.0837   -1.1271   -0.0806 N   0  0  0  0  0  0
    2.0555    1.1072    0.3550 O   0  0  0  0  0  0
    3.5288   -1.3588   -0.0768 C   0  0  0  0  0  0
    4.2697   -0.8753   -1.3491 C   0  0  0  0  0  0
    5.7779   -1.1929   -1.3429 C   0  0  0  0  0  0
    6.4671   -0.7393   -0.0454 C   0  0  0  0  0  0
    5.7821   -1.3431    1.1917 C   0  0  0  0  0  0
    4.2763   -1.0180    1.2409 C   0  0  0  0  0  0
   -3.1060    2.7962    0.0198 H   0  0  0  0  0  0
   -3.6314   -2.1836   -0.0506 H   0  0  0  0  0  0
   -5.6017   -0.6959   -0.0836 H   0  0  0  0  0  0
   -5.3446    1.7382   -0.0501 H   0  0  0  0  0  0
   -0.3159    2.0650    0.0905 H   0  0  0  0  0  0
    1.5419   -1.8329   -0.5584 H   0  0  0  0  0  0
    3.5888   -2.4477   -0.1241 H   0  0  0  0  0  0
    3.8129   -1.3102   -2.2394 H   0  0  0  0  0  0
    4.1571    0.2067   -1.4333 H   0  0  0  0  0  0
    5.9199   -2.2672   -1.4692 H   0  0  0  0  0  0
    6.2578   -0.7223   -2.2018 H   0  0  0  0  0  0
    7.5194   -1.0259   -0.0643 H   0  0  0  0  0  0
    6.4479    0.3498    0.0191 H   0  0  0  0  0  0
    5.9179   -2.4257    1.1877 H   0  0  0  0  0  0
    6.2680   -0.9811    2.0987 H   0  0  0  0  0  0
    4.1821    0.0484    1.4473 H   0  0  0  0  0  0
    3.8186   -1.5429    2.0807 H   0  0  0  0  0  0
   -0.2241   -2.8118   -2.2251 O   0  0  0  0  0  0
   -0.3936   -3.1843   -1.0647 C   0  0  0  0  0  0
   -0.6097   -2.4335    0.0411 N   0  0  0  0  0  0
   -0.5749   -3.1775    1.2858 C   0  0  0  0  0  0
   -0.1920   -4.5639    0.8337 C   0  0  0  0  0  0
   -0.3371   -4.4432   -0.5974 N   0  0  0  0  0  0
    0.1674   -2.7483    1.9603 H   0  0  0  0  0  0
   -1.5466   -3.1441    1.7808 H   0  0  0  0  0  0
    0.8217   -4.8548    1.1136 H   0  0  0  0  0  0
   -0.9067   -5.2910    1.2209 H   0  0  0  0  0  0
   -0.5824   -5.2455   -1.1593 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  2  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 39 40  1  0  0  0
 39 42  1  0  0  0
 39 43  1  0  0  0
 40 41  1  0  0  0
 40 44  1  0  0  0
 40 45  1  0  0  0
 41 46  1  0  0  0
M  END
> <s_m_entry_id>
7269

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34127.6557515084

> <r_psp_Prime_Solv_GB>
-5186.99627262498

> <r_psp_Prime_Coulomb>
-26476.6978648507

> <r_psp_Prime_vdW>
-4064.18411650267

> <r_psp_Prime_Covalent>
4418.52989894142

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2171.51731999736

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.537542486528

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.396585718415

> <r_psp_Prime_Bond_SGB>
49981.6569514827

> <r_psp_Prime_Angle_Covalent>
2222.58035645376

> <r_psp_Prime_Angle_SGB>
-21655.3065544478

> <r_psp_Prime_Torsion_Covalent>
1728.55295676925

> <r_psp_Prime_NB14_LJ>
4237.59275729922

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25588.0000973652

> <r_psp_Prime_NB14_SGB>
-15634.7571255517

> <r_psp_Prime_NBShort_LJ>
-7886.94174418305

> <r_psp_Prime_NBShort_Lipo>
-2171.51731999736

> <r_psp_Prime_NBShort_Elec>
-53082.8882323047

> <r_psp_Prime_NBShort_SGB>
18030.198406337

> <r_psp_Prime_NBLong_LJ>
-414.835129618837

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.19027008885

> <r_psp_Prime_NBLong_SGB>
-1161.54583134164

> <r_psp_Prime_Self_SGB>
-34747.2421191035

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
193

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oQzM9TylbQ0gyXVtDSDJdW05IXTMpYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
28.799251

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,475715-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1554

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-9.20941865380971

> <r_i_glide_ligand_efficiency>
-0.383725777242071

> <r_i_glide_ligand_efficiency_sa>
-1.10685667351396

> <r_i_glide_ligand_efficiency_ln>
-2.20423647654218

> <r_i_glide_gscore>
-9.20941865380971

> <r_i_glide_evdw>
-45.8268814086914

> <r_i_glide_ecoul>
-2.03054785728455

> <r_i_glide_energy>
-47.857429265976

> <r_i_glide_einternal>
5.4123215675354

> <r_i_glide_emodel>
-67.7321869379129

> <i_i_glide_confnum>
17

> <i_i_glide_posenum>
172

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
475715

> <s_rge_R1_s_m_title>
475715

> <s_rge_R1_s_m_entry_id>
17277

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.660

> <s_rge_R1_s_m_smiles>
O=C1N([*])CCN1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
532

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
660

> <r_rge_R1_r_sd_MW>
86.0925

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
41.13

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.4227

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
O=C1NCCN1

> <i_rge_R1_i_sd_canvasUID>
601

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
O=C1NCCN1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
379359d6d4a85a41b0cf5097c357ec04096e1897039475fb914333e0

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-43.4223600803525

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-9.85407207302342

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.06751663405794

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.439937403346562

> <r_psp_MMGBSA_dG_Bind_Lipo>
-19.7781744731542

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
32.9950411066484

> <r_psp_MMGBSA_dG_Bind_vdW>
-51.4127338714352

> <r_psp_Lig_Strain_Energy>
5.85082216638847

> <r_psp_Lig_Strain_Coulomb>
-0.153667578643351

> <r_psp_Lig_Strain_Covalent>
5.06771750217035

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.137467925414938

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.317173525368474

> <r_psp_Lig_Strain_vdW>
0.482130792078143

> <r_psp_Ligand_Energy>
11.0176493057775

> <r_psp_Ligand_Coulomb>
-7.92797883465871

> <r_psp_Ligand_Covalent>
23.0558564859508

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.21451318673024

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-13.4395333690386

> <r_psp_Ligand_vdW>
10.5438182102542

> <r_psp_Complex_Energy>
-34127.6557515084

> <r_psp_Complex_Coulomb>
-26476.6978648507

> <r_psp_Complex_Covalent>
4418.52989894142

> <r_psp_Complex_Hbond>
-550.537542486528

> <r_psp_Complex_Lipo>
-2171.51731999736

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5186.99627262498

> <r_psp_Complex_vdW>
-4064.18411650267

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.2731822466885

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-9.70040449441876

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.439937403346335

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-19.9156423985642

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
32.677867581282

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-51.8948646635176

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.80926500334802

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.71389750502203

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.392963289498

> <r_i_glide_lipo>
-4.26111541050691

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-3.05654364838627

> <r_i_glide_erotb>
0.704166654110723

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
161

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   326.397

> <r_qp_dipole>
     5.745

> <r_qp_SASA>
   589.040

> <r_qp_FOSA>
   301.991

> <r_qp_FISA>
   119.791

> <r_qp_PISA>
   167.257

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1053.515

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0313247

> <r_qp_ACxDN^.5/SA>
   0.0132321

> <r_qp_glob>
   0.8500566

> <r_qp_QPpolrz>
    36.321

> <r_qp_QPlogPC16>
    10.721

> <r_qp_QPlogPoct>
    19.073

> <r_qp_QPlogPw>
    11.474

> <r_qp_QPlogPo/w>
     3.031

> <r_qp_QPlogS>
    -4.816

> <r_qp_CIQPlogS>
    -4.565

> <r_qp_QPlogHERG>
    -4.756

> <r_qp_QPPCaco>
   724.306

> <r_qp_QPlogBB>
    -0.662

> <r_qp_QPPMDCK>
   349.094

> <r_qp_QPlogKp>
    -2.946

> <r_qp_IP(eV)>
     8.528

> <r_qp_EA(eV)>
     0.594

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.407

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    95.879

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    91.005

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
8

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0056511427018482

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,476050
                    3D
 Structure written by MMmdl.
 49 52  0  0  1  0            999 V2000
   -3.2194   -1.7752   -0.4980 C   0  0  0  0  0  0
   -2.1795   -0.8507   -0.3487 C   0  0  0  0  0  0
   -0.8202   -1.2517   -0.2117 C   0  0  0  0  0  0
   -0.5131   -2.6226   -0.2262 C   0  0  0  0  0  0
   -1.5480   -3.5441   -0.3755 C   0  0  0  0  0  0
   -2.8699   -3.1262   -0.5082 C   0  0  0  0  0  0
   -0.0580   -0.0435   -0.0830 C   0  0  0  0  0  0
   -0.9233    1.0518   -0.1378 C   0  0  0  0  0  0
   -2.1935    0.5286   -0.2929 N   0  0  0  0  0  0
   -0.6364    2.4667    0.0041 C   0  0  0  0  0  0
   -1.6541    3.2921   -0.3156 N   0  0  0  0  0  0
    0.4695    2.8626    0.3753 O   0  0  0  0  0  0
   -1.6228    4.7548   -0.2494 C   0  0  0  0  0  0
   -2.7299    5.4219   -1.1013 C   0  0  0  0  0  0
   -2.7239    6.9617   -1.0294 C   0  0  0  0  0  0
   -2.7232    7.4761    0.4189 C   0  0  0  0  0  0
   -1.5494    6.8875    1.2181 C   0  0  0  0  0  0
   -1.5290    5.3465    1.1828 C   0  0  0  0  0  0
   -4.2496   -1.4668   -0.5998 H   0  0  0  0  0  0
    0.5079   -2.9608   -0.1244 H   0  0  0  0  0  0
   -1.3217   -4.6003   -0.3887 H   0  0  0  0  0  0
   -3.6455   -3.8695   -0.6212 H   0  0  0  0  0  0
   -3.0082    1.1222   -0.3468 H   0  0  0  0  0  0
   -2.5478    2.8830   -0.5431 H   0  0  0  0  0  0
   -0.6938    5.0572   -0.7400 H   0  0  0  0  0  0
   -2.6432    5.1106   -2.1433 H   0  0  0  0  0  0
   -3.7027    5.0760   -0.7478 H   0  0  0  0  0  0
   -1.8439    7.3441   -1.5491 H   0  0  0  0  0  0
   -3.5871    7.3607   -1.5635 H   0  0  0  0  0  0
   -2.6688    8.5655    0.4262 H   0  0  0  0  0  0
   -3.6652    7.2135    0.9023 H   0  0  0  0  0  0
   -0.6103    7.2683    0.8135 H   0  0  0  0  0  0
   -1.5942    7.2332    2.2516 H   0  0  0  0  0  0
   -2.3758    4.9853    1.7686 H   0  0  0  0  0  0
   -0.6267    4.9948    1.6845 H   0  0  0  0  0  0
    4.4780    0.6425   -1.3676 C   0  0  0  0  0  0
    3.3165    0.2909   -0.4685 C   0  0  0  0  0  0
    3.3291   -0.1117    0.8726 C   0  0  0  0  0  0
    2.0105   -0.3107    1.2456 C   0  0  0  0  0  0
    1.3704   -0.7382    2.5483 C   0  0  0  0  0  0
    1.3053   -0.0121    0.1023 N   0  0  0  0  0  0
    2.0862    0.3440   -0.9276 N   0  0  0  0  0  0
    5.4319    0.5711   -0.8446 H   0  0  0  0  0  0
    4.3993    1.6609   -1.7493 H   0  0  0  0  0  0
    4.5364   -0.0221   -2.2299 H   0  0  0  0  0  0
    4.2004   -0.2392    1.4979 H   0  0  0  0  0  0
    2.1104   -0.8819    3.3357 H   0  0  0  0  0  0
    0.8288   -1.6780    2.4407 H   0  0  0  0  0  0
    0.6580    0.0047    2.9079 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 42  2  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 46  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 40 47  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
M  END
> <s_m_entry_id>
7936

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34116.1113430625

> <r_psp_Prime_Solv_GB>
-5189.3874780215

> <r_psp_Prime_Coulomb>
-26470.1704912614

> <r_psp_Prime_vdW>
-4059.31698036935

> <r_psp_Prime_Covalent>
4422.97538349353

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.86084066959

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.098402246692

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.015493608983

> <r_psp_Prime_Bond_SGB>
49971.8542923147

> <r_psp_Prime_Angle_Covalent>
2225.47953249309

> <r_psp_Prime_Angle_SGB>
-21656.3964247707

> <r_psp_Prime_Torsion_Covalent>
1729.48035739146

> <r_psp_Prime_NB14_LJ>
4236.69333349511

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25570.3268029453

> <r_psp_Prime_NB14_SGB>
-15624.4816190467

> <r_psp_Prime_NBShort_LJ>
-7880.96330921544

> <r_psp_Prime_NBShort_Lipo>
-2173.86084066959

> <r_psp_Prime_NBShort_Elec>
-53060.0417234247

> <r_psp_Prime_NBShort_SGB>
18022.2670211614

> <r_psp_Prime_NBLong_LJ>
-415.047004649017

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.54442921802

> <r_psp_Prime_NBLong_SGB>
-1162.83022037

> <r_psp_Prime_Self_SGB>
-34739.8005273102

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
860

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1uKG4zKWMoW0NIM10pW2NIXWMzW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0003

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0003

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
32.735542

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,476050-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
571

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-7.81819976263774

> <r_i_glide_ligand_efficiency>
-0.312727990505509

> <r_i_glide_ligand_efficiency_sa>
-0.914422190492637

> <r_i_glide_ligand_efficiency_ln>
-1.85314763628578

> <r_i_glide_gscore>
-7.81819976263774

> <r_i_glide_evdw>
-42.1372909545898

> <r_i_glide_ecoul>
0.799925625324249

> <r_i_glide_energy>
-41.3373653292656

> <r_i_glide_einternal>
1.40972805023193

> <r_i_glide_emodel>
-59.1123496211718

> <i_i_glide_confnum>
23

> <i_i_glide_posenum>
170

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
476050

> <s_rge_R1_s_m_title>
476050

> <s_rge_R1_s_m_entry_id>
16394

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.233

> <s_rge_R1_s_m_smiles>
[*]n(n1)c(C)cc1C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
160

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
233

> <r_rge_R1_r_sd_MW>
96.1304

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
28.68

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.3686

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1cc(C)[nH]n1

> <i_rge_R1_i_sd_canvasUID>
178

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1cc(C)[nH]n1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
b4f1fdfd67892e0733cc0a37397a5ec35ee75e1cef76b4762d3f6214

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-28.4024423129595

> <r_psp_MMGBSA_dG_Bind_Coulomb>
4.75666984046256

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.10830832428564

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.000797163511492727

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.0562182598933

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
27.5120246537645

> <r_psp_MMGBSA_dG_Bind_vdW>
-44.722429707962

> <r_psp_Lig_Strain_Energy>
8.24913140294994

> <r_psp_Lig_Strain_Coulomb>
-1.09778649282596

> <r_psp_Lig_Strain_Covalent>
6.10850919239714

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0963323708527131

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.317517743582655

> <r_psp_Lig_Strain_vdW>
3.0172233306488

> <r_psp_Ligand_Energy>
7.54213998420667

> <r_psp_Ligand_Coulomb>
-16.0113471588445

> <r_psp_Ligand_Covalent>
26.4605493478397

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.27999007221408

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.3477223126792

> <r_psp_Ligand_vdW>
8.7206501801048

> <r_psp_Complex_Energy>
-34116.1113430625

> <r_psp_Complex_Coulomb>
-26470.1704912614

> <r_psp_Complex_Covalent>
4422.97538349353

> <r_psp_Complex_Hbond>
-550.098402246692

> <r_psp_Complex_Lipo>
-2173.86084066959

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.3874780215

> <r_psp_Complex_vdW>
-4059.31698036935

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-36.6515737158552

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
5.85445633324707

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.000797163511265353

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.9598858890354

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
27.1945069101839

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-47.7396530386154

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.13609769251838

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.70414653877757

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-6.73222998068372

> <r_i_glide_lipo>
-4.07301569245551

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.4257526633049

> <r_i_glide_erotb>
0.667444297053534

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2040

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   336.436

> <r_qp_dipole>
     8.257

> <r_qp_SASA>
   658.115

> <r_qp_FOSA>
   402.209

> <r_qp_FISA>
    55.834

> <r_qp_PISA>
   200.072

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1153.216

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0591204

> <r_qp_ACxDN^.5/SA>
   0.0075211

> <r_qp_glob>
   0.8081092

> <r_qp_QPpolrz>
    40.624

> <r_qp_QPlogPC16>
    11.187

> <r_qp_QPlogPoct>
    18.575

> <r_qp_QPlogPw>
     8.979

> <r_qp_QPlogPo/w>
     4.696

> <r_qp_QPlogS>
    -6.479

> <r_qp_CIQPlogS>
    -5.353

> <r_qp_QPlogHERG>
    -5.591

> <r_qp_QPPCaco>
  2927.031

> <r_qp_QPlogBB>
    -0.127

> <r_qp_QPPMDCK>
  1579.439

> <r_qp_QPlogKp>
    -1.652

> <r_qp_IP(eV)>
     8.645

> <r_qp_EA(eV)>
     0.784

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.901

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    63.854

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00249058769071093

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,476050
                    3D
 Structure written by MMmdl.
 49 52  0  0  1  0            999 V2000
   -3.2915    1.6496   -0.0068 C   0  0  0  0  0  0
   -2.2304    0.7376   -0.0289 C   0  0  0  0  0  0
   -0.8684    1.1435    0.0308 C   0  0  0  0  0  0
   -0.5849    2.5177    0.1177 C   0  0  0  0  0  0
   -1.6380    3.4305    0.1398 C   0  0  0  0  0  0
   -2.9612    3.0021    0.0787 C   0  0  0  0  0  0
   -0.0513   -0.0423   -0.0199 C   0  0  0  0  0  0
   -0.9321   -1.1329   -0.0840 C   0  0  0  0  0  0
   -2.2193   -0.6336   -0.1044 N   0  0  0  0  0  0
   -0.6275   -2.5523   -0.1420 C   0  0  0  0  0  0
   -1.6943   -3.3753   -0.0642 N   0  0  0  0  0  0
    0.5302   -2.9620   -0.2315 O   0  0  0  0  0  0
   -1.6483   -4.8389   -0.0945 C   0  0  0  0  0  0
   -2.9103   -5.4973    0.5132 C   0  0  0  0  0  0
   -2.8792   -7.0382    0.4788 C   0  0  0  0  0  0
   -2.5661   -7.5825   -0.9244 C   0  0  0  0  0  0
   -1.2542   -6.9956   -1.4704 C   0  0  0  0  0  0
   -1.2535   -5.4542   -1.4636 C   0  0  0  0  0  0
   -4.3225    1.3307   -0.0527 H   0  0  0  0  0  0
    0.4357    2.8676    0.1658 H   0  0  0  0  0  0
   -1.4249    4.4874    0.2049 H   0  0  0  0  0  0
   -3.7527    3.7372    0.0978 H   0  0  0  0  0  0
   -3.0246   -1.2395   -0.1590 H   0  0  0  0  0  0
   -2.6161   -2.9653   -0.0733 H   0  0  0  0  0  0
   -0.8453   -5.1275    0.5892 H   0  0  0  0  0  0
   -3.0513   -5.1630    1.5422 H   0  0  0  0  0  0
   -3.7860   -5.1677   -0.0484 H   0  0  0  0  0  0
   -2.1275   -7.3996    1.1823 H   0  0  0  0  0  0
   -3.8335   -7.4355    0.8265 H   0  0  0  0  0  0
   -2.5024   -8.6709   -0.8948 H   0  0  0  0  0  0
   -3.3861   -7.3423   -1.6029 H   0  0  0  0  0  0
   -0.4193   -7.3579   -0.8685 H   0  0  0  0  0  0
   -1.0770   -7.3609   -2.4826 H   0  0  0  0  0  0
   -1.9624   -5.1135   -2.2198 H   0  0  0  0  0  0
   -0.2698   -5.0992   -1.7735 H   0  0  0  0  0  0
    1.4712   -0.0279    0.0201 C   0  0  0  0  0  0
    1.9972    0.0506    1.4408 C   0  0  0  0  0  0
    2.8091    1.0358    2.0213 C   0  0  0  0  0  0
    3.0357    0.6486    3.3303 C   0  0  0  0  0  0
    3.8137    1.2534    4.4731 C   0  0  0  0  0  0
    2.3543   -0.5335    3.4342 N   0  0  0  0  0  0
    1.7341   -0.9035    2.3098 N   0  0  0  0  0  0
    2.3141   -1.0958    4.2720 H   0  0  0  0  0  0
    1.8988   -0.8927   -0.4848 H   0  0  0  0  0  0
    1.8426    0.8173   -0.5606 H   0  0  0  0  0  0
    3.1853    1.9257    1.5390 H   0  0  0  0  0  0
    4.2719    2.2026    4.1941 H   0  0  0  0  0  0
    4.6160    0.5944    4.8060 H   0  0  0  0  0  0
    3.1763    1.4451    5.3367 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 42  2  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 46  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 40 47  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
M  END
> <s_m_entry_id>
7774

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34123.9489401632

> <r_psp_Prime_Solv_GB>
-5187.41025583592

> <r_psp_Prime_Coulomb>
-26486.0767805712

> <r_psp_Prime_vdW>
-4050.14978673674

> <r_psp_Prime_Covalent>
4424.69024818445

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.3427151667

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.407115830834

> <r_psp_Prime_Packing>
-55.8446426458479

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.140435140618

> <r_psp_Prime_Bond_SGB>
49971.3874843252

> <r_psp_Prime_Angle_Covalent>
2228.27723295051

> <r_psp_Prime_Angle_SGB>
-21657.9094949669

> <r_psp_Prime_Torsion_Covalent>
1729.27258009333

> <r_psp_Prime_NB14_LJ>
4237.41634993617

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25557.4082725977

> <r_psp_Prime_NB14_SGB>
-15616.3734921983

> <r_psp_Prime_NBShort_LJ>
-7872.8546459236

> <r_psp_Prime_NBShort_Lipo>
-2178.3427151667

> <r_psp_Prime_NBShort_Elec>
-53057.6660293839

> <r_psp_Prime_NBShort_SGB>
18017.8931908572

> <r_psp_Prime_NBLong_LJ>
-414.711490749309

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1014.18097621493

> <r_psp_Prime_NBLong_SGB>
-1161.4755439292

> <r_psp_Prime_Self_SGB>
-34740.9323999239

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
698

> <i_lp_mmshare_version>
53156

> <s_epik_input>
bjFbbkhdYyhbQ0gzXSlbY0hdYzFbQ0gyXWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0007

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0007

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.770782

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,476050-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
568

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-9.3795496552425

> <r_i_glide_ligand_efficiency>
-0.3751819862097

> <r_i_glide_ligand_efficiency_sa>
-1.09703878155802

> <r_i_glide_ligand_efficiency_ln>
-2.22323435071368

> <r_i_glide_gscore>
-9.3795496552425

> <r_i_glide_evdw>
-42.8871459960938

> <r_i_glide_ecoul>
-2.32711315155029

> <r_i_glide_energy>
-45.214259147644

> <r_i_glide_einternal>
1.55877208709717

> <r_i_glide_emodel>
-67.2895708817541

> <i_i_glide_confnum>
68

> <i_i_glide_posenum>
25

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
476050

> <s_rge_R1_s_m_title>
476050

> <s_rge_R1_s_m_entry_id>
16391

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.233

> <s_rge_R1_s_m_smiles>
[*]Cc1cc(C)[nH]n1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
160

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
233

> <r_rge_R1_r_sd_MW>
96.1304

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
28.68

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.3686

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1cc(C)[nH]n1

> <i_rge_R1_i_sd_canvasUID>
178

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1cc(C)[nH]n1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
0fcfb4ffe7278dbc8e604d03982ca9f1977be24fa1c3c21bc46f7e1f

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-34.9729978092582

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-7.11968333812547

> <r_psp_MMGBSA_dG_Bind_Covalent>
7.24112936181155

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.30951074765278

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.9166379175076

> <r_psp_MMGBSA_dG_Bind_Packing>
-2.18639023330525e-007

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
29.1564857583899

> <r_psp_MMGBSA_dG_Bind_vdW>
-38.0247807074393

> <r_psp_Lig_Strain_Energy>
8.23029911950468

> <r_psp_Lig_Strain_Coulomb>
0.754943578428509

> <r_psp_Lig_Strain_Covalent>
7.24133022992376

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.106107019729931

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.28139498602566

> <r_psp_Lig_Strain_vdW>
0.409313277448142

> <r_psp_Ligand_Energy>
6.27509837989184

> <r_psp_Ligand_Coulomb>
-20.0412832900949

> <r_psp_Ligand_Covalent>
27.0425930012306

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.90144491171158

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.0149612317227

> <r_psp_Ligand_vdW>
11.1901948121904

> <r_psp_Complex_Energy>
-34123.9489401632

> <r_psp_Complex_Coulomb>
-26486.0767805712

> <r_psp_Complex_Covalent>
4424.69024818445

> <r_psp_Complex_Hbond>
-550.407115830834

> <r_psp_Complex_Lipo>
-2178.3427151667

> <r_psp_Complex_Packing>
-55.8446426458479

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.41025583592

> <r_psp_Complex_vdW>
-4050.14978673674

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-43.2032969287102

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-7.87462691659312

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.309510747652553

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.0227449372328

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-2.18639073068516e-007

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
29.4378807444173

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-38.4340939848921

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.39891991237033

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.09837986855549

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.2896485369656

> <r_i_glide_lipo>
-5.51780206765622

> <r_i_glide_hbond>
-0.0086970035003234

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.19393168286565

> <r_i_glide_erotb>
0.834305371316917

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
87

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   336.436

> <r_qp_dipole>
     4.933

> <r_qp_SASA>
   662.355

> <r_qp_FOSA>
   366.310

> <r_qp_FISA>
    88.426

> <r_qp_PISA>
   207.620

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1148.484

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0211922

> <r_qp_ACxDN^.5/SA>
   0.0091525

> <r_qp_glob>
   0.8007386

> <r_qp_QPpolrz>
    39.223

> <r_qp_QPlogPC16>
    11.657

> <r_qp_QPlogPoct>
    19.094

> <r_qp_QPlogPw>
    10.286

> <r_qp_QPlogPo/w>
     4.221

> <r_qp_QPlogS>
    -5.995

> <r_qp_CIQPlogS>
    -5.228

> <r_qp_QPlogHERG>
    -5.746

> <r_qp_QPPCaco>
  1436.676

> <r_qp_QPlogBB>
    -0.597

> <r_qp_QPPMDCK>
   731.874

> <r_qp_QPlogKp>
    -2.034

> <r_qp_IP(eV)>
     8.236

> <r_qp_EA(eV)>
     0.248

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.688

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    78.056

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00314794397675785

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,476050
                    3D
 Structure written by MMmdl.
 49 52  0  0  1  0            999 V2000
   -3.3273   -1.3793   -0.1317 C   0  0  0  0  0  0
   -2.1712   -0.5911   -0.1375 C   0  0  0  0  0  0
   -0.8761   -1.1297    0.1066 C   0  0  0  0  0  0
   -0.7611   -2.5082    0.3584 C   0  0  0  0  0  0
   -1.9108   -3.2958    0.3690 C   0  0  0  0  0  0
   -3.1644   -2.7400    0.1288 C   0  0  0  0  0  0
    0.0663   -0.0456    0.0094 C   0  0  0  0  0  0
   -0.6756    1.1223   -0.2289 C   0  0  0  0  0  0
   -1.9964    0.7549   -0.3616 N   0  0  0  0  0  0
   -0.2543    2.4902   -0.4433 C   0  0  0  0  0  0
    0.9416    2.7966    0.0923 N   0  0  0  0  0  0
   -0.9702    3.3008   -1.0353 O   0  0  0  0  0  0
    1.6114    4.0960    0.0363 C   0  0  0  0  0  0
    2.7427    4.2269    1.0843 C   0  0  0  0  0  0
    3.4809    5.5788    1.0347 C   0  0  0  0  0  0
    3.9672    5.9235   -0.3820 C   0  0  0  0  0  0
    2.8069    5.8976   -1.3901 C   0  0  0  0  0  0
    2.0527    4.5533   -1.3803 C   0  0  0  0  0  0
   -4.3057   -0.9619   -0.3190 H   0  0  0  0  0  0
    0.2044   -2.9564    0.5420 H   0  0  0  0  0  0
   -1.8279   -4.3551    0.5639 H   0  0  0  0  0  0
   -4.0338   -3.3809    0.1424 H   0  0  0  0  0  0
   -2.7152    1.4319   -0.5741 H   0  0  0  0  0  0
    1.4867    2.0398    0.4799 H   0  0  0  0  0  0
    0.8661    4.8301    0.3530 H   0  0  0  0  0  0
    2.3468    4.0687    2.0886 H   0  0  0  0  0  0
    3.4774    3.4392    0.9072 H   0  0  0  0  0  0
    2.8149    6.3671    1.3893 H   0  0  0  0  0  0
    4.3259    5.5644    1.7242 H   0  0  0  0  0  0
    4.4394    6.9067   -0.3841 H   0  0  0  0  0  0
    4.7370    5.2138   -0.6889 H   0  0  0  0  0  0
    2.1089    6.7039   -1.1585 H   0  0  0  0  0  0
    3.1828    6.1035   -2.3931 H   0  0  0  0  0  0
    2.7153    3.7971   -1.8029 H   0  0  0  0  0  0
    1.1919    4.6255   -2.0461 H   0  0  0  0  0  0
    1.6954   -1.0766    2.6325 C   0  0  0  0  0  0
    2.2209   -0.6426    1.2815 C   0  0  0  0  0  0
    1.5121   -0.1923    0.1499 C   0  0  0  0  0  0
    2.4789    0.0738   -0.8131 C   0  0  0  0  0  0
    2.4193    0.5608   -2.2419 C   0  0  0  0  0  0
    3.6602   -0.2198   -0.1903 N   0  0  0  0  0  0
    3.5171   -0.6507    1.0638 N   0  0  0  0  0  0
    4.5690   -0.1313   -0.6212 H   0  0  0  0  0  0
    0.6169   -0.9436    2.7178 H   0  0  0  0  0  0
    2.1474   -0.5065    3.4447 H   0  0  0  0  0  0
    1.9016   -2.1301    2.8231 H   0  0  0  0  0  0
    1.3991    0.7826   -2.5554 H   0  0  0  0  0  0
    2.8127   -0.1822   -2.9356 H   0  0  0  0  0  0
    3.0022    1.4706   -2.3814 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 46  1  0  0  0
 37 42  2  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 40 47  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
M  END
> <s_m_entry_id>
7582

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34131.3240787881

> <r_psp_Prime_Solv_GB>
-5189.18489162924

> <r_psp_Prime_Coulomb>
-26480.875255845

> <r_psp_Prime_vdW>
-4062.7030954775

> <r_psp_Prime_Covalent>
4424.83704035753

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.02397413805

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.121368068248

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.928452995148

> <r_psp_Prime_Bond_SGB>
49974.6292823092

> <r_psp_Prime_Angle_Covalent>
2224.48030212221

> <r_psp_Prime_Angle_SGB>
-21653.6704347099

> <r_psp_Prime_Torsion_Covalent>
1732.42828524018

> <r_psp_Prime_NB14_LJ>
4237.11305765015

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25570.6977668288

> <r_psp_Prime_NB14_SGB>
-15630.3057500657

> <r_psp_Prime_NBShort_LJ>
-7884.60533605591

> <r_psp_Prime_NBShort_Lipo>
-2177.02397413805

> <r_psp_Prime_NBShort_Elec>
-53069.5446557002

> <r_psp_Prime_NBShort_SGB>
18029.2752740006

> <r_psp_Prime_NBLong_LJ>
-415.210817071738

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.97163302646

> <r_psp_Prime_NBLong_SGB>
-1163.77856441602

> <r_psp_Prime_Self_SGB>
-34745.3346987474

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
506

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKGMzW0NIM10pYyhbQ0gzXSlbbkhdbjMpYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0002

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0002

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
28.97845

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,476050-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
569

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.47660839037682

> <r_i_glide_ligand_efficiency>
-0.339064335615073

> <r_i_glide_ligand_efficiency_sa>
-0.99143013067007

> <r_i_glide_ligand_efficiency_ln>
-2.00921021197433

> <r_i_glide_gscore>
-8.47660839037682

> <r_i_glide_evdw>
-41.9252853393555

> <r_i_glide_ecoul>
-0.93387246131897

> <r_i_glide_energy>
-42.8591578006744

> <r_i_glide_einternal>
4.58964729309082

> <r_i_glide_emodel>
-56.0208208861804

> <i_i_glide_confnum>
73

> <i_i_glide_posenum>
308

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
476050

> <s_rge_R1_s_m_title>
476050

> <s_rge_R1_s_m_entry_id>
16392

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.233

> <s_rge_R1_s_m_smiles>
[*]c1c(C)n[nH]c1C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
160

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
233

> <r_rge_R1_r_sd_MW>
96.1304

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
28.68

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.3686

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1cc(C)[nH]n1

> <i_rge_R1_i_sd_canvasUID>
178

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1cc(C)[nH]n1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
c658defc16544ba9edfa0af166bd72715eb40c733a2505b2e1a9b6c8

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-41.5516769087917

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.55197881899221

> <r_psp_MMGBSA_dG_Bind_Covalent>
8.12908803798928

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0237629850666963

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.3739333408321

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
29.064995437926

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.7960852397268

> <r_psp_Lig_Strain_Energy>
8.73707284007362

> <r_psp_Lig_Strain_Coulomb>
-1.18205153561164

> <r_psp_Lig_Strain_Covalent>
8.12928890610423

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.168661578475413

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.380408099126541

> <r_psp_Lig_Strain_vdW>
1.24076579197907

> <r_psp_Ligand_Energy>
5.47863885451152

> <r_psp_Ligand_Coulomb>
-15.407463083027

> <r_psp_Ligand_Covalent>
26.3014264981336

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.12540845973756

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.6981067045763

> <r_psp_Ligand_vdW>
8.40819060371878

> <r_psp_Complex_Energy>
-34131.3240787881

> <r_psp_Complex_Coulomb>
-26480.875255845

> <r_psp_Complex_Covalent>
4424.83704035753

> <r_psp_Complex_Hbond>
-550.121368068248

> <r_psp_Complex_Lipo>
-2177.02397413805

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.18489162924

> <r_psp_Complex_vdW>
-4062.7030954775

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.2887497488118

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.36992728342011

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.00020086811400688

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0237629850664689

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.5425949193027

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.6845873388011

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.0368510317107

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.66206707635167

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.4931006145275

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.84899263065885

> <r_i_glide_lipo>
-4.82789696237573

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.07981058888901

> <r_i_glide_erotb>
0.667444297053534

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1115

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   336.436

> <r_qp_dipole>
     2.775

> <r_qp_SASA>
   602.847

> <r_qp_FOSA>
   333.056

> <r_qp_FISA>
   108.394

> <r_qp_PISA>
   161.397

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1097.717

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0070127

> <r_qp_ACxDN^.5/SA>
   0.0100559

> <r_qp_glob>
   0.8536603

> <r_qp_QPpolrz>
    38.034

> <r_qp_QPlogPC16>
    11.022

> <r_qp_QPlogPoct>
    18.760

> <r_qp_QPlogPw>
    10.405

> <r_qp_QPlogPo/w>
     3.737

> <r_qp_QPlogS>
    -5.283

> <r_qp_CIQPlogS>
    -5.228

> <r_qp_QPlogHERG>
    -4.670

> <r_qp_QPPCaco>
   928.966

> <r_qp_QPlogBB>
    -0.549

> <r_qp_QPPMDCK>
   456.838

> <r_qp_QPlogKp>
    -2.757

> <r_qp_IP(eV)>
     8.256

> <r_qp_EA(eV)>
     0.426

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.665

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    76.423

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00306858640987961

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,476090
                    3D
 Structure written by MMmdl.
 48 50  0  0  1  0            999 V2000
    2.3648    4.0195   -3.1230 C   0  0  0  0  0  0
    2.6070    2.9507   -2.2533 C   0  0  0  0  0  0
    1.5787    2.3254   -1.4852 C   0  0  0  0  0  0
    0.2672    2.8263   -1.6228 C   0  0  0  0  0  0
    0.0229    3.8917   -2.4866 C   0  0  0  0  0  0
    1.0512    4.4734   -3.2192 C   0  0  0  0  0  0
    2.2123    1.2678   -0.7186 C   0  0  0  0  0  0
    3.5787    1.3004   -1.0230 C   0  0  0  0  0  0
    3.7780    2.2992   -1.9518 N   0  0  0  0  0  0
    4.6418    0.4365   -0.5376 C   0  0  0  0  0  0
    5.8924    0.8211   -0.8677 N   0  0  0  0  0  0
    4.3961   -0.5756    0.1210 O   0  0  0  0  0  0
    7.1286    0.1344   -0.4862 C   0  0  0  0  0  0
    8.3299    0.5089   -1.3881 C   0  0  0  0  0  0
    9.6473   -0.1830   -0.9854 C   0  0  0  0  0  0
    9.9686    0.0016    0.5063 C   0  0  0  0  0  0
    8.8069   -0.4809    1.3891 C   0  0  0  0  0  0
    7.4727    0.2006    1.0262 C   0  0  0  0  0  0
    3.1549    4.4799   -3.6977 H   0  0  0  0  0  0
   -0.5614    2.4054   -1.0787 H   0  0  0  0  0  0
   -0.9828    4.2724   -2.5897 H   0  0  0  0  0  0
    0.8253    5.2981   -3.8795 H   0  0  0  0  0  0
    4.6912    2.4950   -2.3350 H   0  0  0  0  0  0
    6.0106    1.7134   -1.3233 H   0  0  0  0  0  0
    6.9630   -0.9258   -0.6946 H   0  0  0  0  0  0
    8.1058    0.2764   -2.4303 H   0  0  0  0  0  0
    8.4903    1.5867   -1.3318 H   0  0  0  0  0  0
    9.5793   -1.2483   -1.2111 H   0  0  0  0  0  0
   10.4681    0.2026   -1.5913 H   0  0  0  0  0  0
   10.8793   -0.5418    0.7608 H   0  0  0  0  0  0
   10.1730    1.0537    0.7106 H   0  0  0  0  0  0
    8.6994   -1.5617    1.2849 H   0  0  0  0  0  0
    9.0400   -0.3010    2.4393 H   0  0  0  0  0  0
    7.5386    1.2477    1.3257 H   0  0  0  0  0  0
    6.6746   -0.2471    1.6197 H   0  0  0  0  0  0
   -0.5185   -0.5326   -0.8139 C   0  0  0  0  0  0
    0.1608    0.1594    0.3833 C   0  0  2  0  0  0
    1.5813    0.4073    0.1569 N   0  0  0  0  0  0
   -0.1110   -0.6153    1.6954 C   0  0  0  0  0  0
    0.6202   -0.1141    2.7994 O   0  0  0  0  0  0
   -0.3057    1.1318    0.5301 H   0  0  0  0  0  0
   -1.5892   -0.6519   -0.6454 H   0  0  0  0  0  0
   -0.0975   -1.5231   -0.9910 H   0  0  0  0  0  0
   -0.3987    0.0393   -1.7339 H   0  0  0  0  0  0
    2.1464   -0.2814    0.6338 H   0  0  0  0  0  0
   -1.1677   -0.5392    1.9540 H   0  0  0  0  0  0
    0.1063   -1.6776    1.5763 H   0  0  0  0  0  0
    0.4018   -0.6369    3.5743 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 41  1  0  0  0
 38 45  1  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 48  1  0  0  0
M  END
> <s_m_entry_id>
7235

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34108.2310735851

> <r_psp_Prime_Solv_GB>
-5184.89408450024

> <r_psp_Prime_Coulomb>
-26464.2799743075

> <r_psp_Prime_vdW>
-4053.50669757663

> <r_psp_Prime_Covalent>
4415.7600168539

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2174.15076641426

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.907033652831

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.310630264797

> <r_psp_Prime_Bond_SGB>
49983.5331354279

> <r_psp_Prime_Angle_Covalent>
2222.89344663134

> <r_psp_Prime_Angle_SGB>
-21649.7295458196

> <r_psp_Prime_Torsion_Covalent>
1725.55593995776

> <r_psp_Prime_NB14_LJ>
4239.64541604069

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25594.8309119336

> <r_psp_Prime_NB14_SGB>
-15634.3050539017

> <r_psp_Prime_NBShort_LJ>
-7878.55675699578

> <r_psp_Prime_NBShort_Lipo>
-2174.15076641426

> <r_psp_Prime_NBShort_Elec>
-53076.2603089979

> <r_psp_Prime_NBShort_SGB>
18029.6727739552

> <r_psp_Prime_NBLong_LJ>
-414.595356621546

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.14942275684

> <r_psp_Prime_NBLong_SGB>
-1162.07563915751

> <r_psp_Prime_Self_SGB>
-34751.9897550045

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
159

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtOSF1bQ0BASF0oW0NIM10pW0NIMl1bT0hdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
36.513265

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,476090-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2425

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-8.27670542049021

> <r_i_glide_ligand_efficiency>
-0.359856757412618

> <r_i_glide_ligand_efficiency_sa>
-1.02338474881259

> <r_i_glide_ligand_efficiency_ln>
-2.00138241968998

> <r_i_glide_gscore>
-8.27670542049021

> <r_i_glide_evdw>
-38.9413108825684

> <r_i_glide_ecoul>
-3.57671904563904

> <r_i_glide_energy>
-42.5180299282074

> <r_i_glide_einternal>
6.36721563339233

> <r_i_glide_emodel>
-58.0141616446708

> <i_i_glide_confnum>
100

> <i_i_glide_posenum>
261

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
476090

> <s_rge_R1_s_m_title>
476090

> <s_rge_R1_s_m_entry_id>
18002

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.1012

> <s_rge_R1_s_m_smiles>
[*]NC(C)CO

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
838

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
1012

> <r_rge_R1_r_sd_MW>
75.1097

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
5

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
46.25

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.8095

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(N)CO

> <i_rge_R1_i_sd_canvasUID>
953

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(N)CO

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
ecabc1b842c6071d4560bf597da550629d16b378013f4c72779fe7a1

> <i_psp_number_heavy_atoms>
23

> <r_psp_MMGBSA_dG_Bind>
-44.0818292919867

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-12.9238831492257

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.75678429472464

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.80942856964964

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.2190044576801

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
33.3800139231344

> <r_psp_MMGBSA_dG_Bind_vdW>
-43.2663113331937

> <r_psp_Lig_Strain_Energy>
5.24716388706344

> <r_psp_Lig_Strain_Coulomb>
1.30578396238652

> <r_psp_Lig_Strain_Covalent>
1.75698516283735

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0553880446258159

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.095663385382835

> <r_psp_Lig_Strain_vdW>
2.22467010259657

> <r_psp_Ligand_Energy>
31.1017964407037

> <r_psp_Ligand_Coulomb>
7.55972278476639

> <r_psp_Ligand_Covalent>
23.5967067377682

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.40712961909932

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.7223180607806

> <r_psp_Ligand_vdW>
13.074814598049

> <r_psp_Complex_Energy>
-34108.2310735851

> <r_psp_Complex_Coulomb>
-26464.2799743075

> <r_psp_Complex_Covalent>
4415.7600168539

> <r_psp_Complex_Hbond>
-550.907033652831

> <r_psp_Complex_Lipo>
-2174.15076641426

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5184.89408450024

> <r_psp_Complex_vdW>
-4053.50669757663

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.3289931790059

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-14.2296671116528

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.809428569649413

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.2743925023005

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
33.4756773085192

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-45.4909814357952

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.91660127356464

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.87490191034696

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.6593860347312

> <r_i_glide_lipo>
-4.54295142850056

> <r_i_glide_hbond>
-0.32

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.05210844259656

> <r_i_glide_erotb>
1.12192785158118

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1439

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   315.414

> <r_qp_dipole>
     1.854

> <r_qp_SASA>
   631.801

> <r_qp_FOSA>
   360.745

> <r_qp_FISA>
   106.135

> <r_qp_PISA>
   164.920

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1088.091

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0031594

> <r_qp_ACxDN^.5/SA>
   0.0115141

> <r_qp_glob>
   0.8097699

> <r_qp_QPpolrz>
    35.114

> <r_qp_QPlogPC16>
    10.886

> <r_qp_QPlogPoct>
    17.759

> <r_qp_QPlogPw>
    10.291

> <r_qp_QPlogPo/w>
     2.891

> <r_qp_QPlogS>
    -3.741

> <r_qp_CIQPlogS>
    -3.233

> <r_qp_QPlogHERG>
    -6.123

> <r_qp_QPPCaco>
   243.399

> <r_qp_QPlogBB>
    -0.479

> <r_qp_QPPMDCK>
   118.826

> <r_qp_QPlogKp>
    -4.381

> <r_qp_IP(eV)>
     7.278

> <r_qp_EA(eV)>
     0.114

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.343

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    86.584

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    81.728

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.00238328479849026

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,476145
                    3D
 Structure written by MMmdl.
 49 51  0  0  1  0            999 V2000
    3.2794   -4.4953    1.3737 C   0  0  0  0  0  0
    2.8116   -3.4286    0.5982 C   0  0  0  0  0  0
    2.3726   -2.2024    1.1749 C   0  0  0  0  0  0
    2.4200   -2.0581    2.5714 C   0  0  0  0  0  0
    2.8892   -3.1180    3.3453 C   0  0  0  0  0  0
    3.3073   -4.3086    2.7563 C   0  0  0  0  0  0
    1.9459   -1.3622    0.0916 C   0  0  0  0  0  0
    2.2008   -2.0422   -1.1018 C   0  0  0  0  0  0
    2.6664   -3.2948   -0.7660 N   0  0  0  0  0  0
    1.9320   -1.6618   -2.4682 C   0  0  0  0  0  0
    1.7946   -0.3361   -2.6580 N   0  0  0  0  0  0
    1.8581   -2.4996   -3.3697 O   0  0  0  0  0  0
    1.4731    0.3240   -3.9232 C   0  0  0  0  0  0
    0.0261    0.0817   -4.4295 C   0  0  0  0  0  0
   -0.3083    0.8352   -5.7315 C   0  0  0  0  0  0
    0.0321    2.3314   -5.6431 C   0  0  0  0  0  0
    1.5028    2.5450   -5.2501 C   0  0  0  0  0  0
    1.8678    1.8209   -3.9391 C   0  0  0  0  0  0
    3.6083   -5.4239    0.9310 H   0  0  0  0  0  0
    2.0947   -1.1424    3.0428 H   0  0  0  0  0  0
    2.9272   -3.0153    4.4200 H   0  0  0  0  0  0
    3.6635   -5.1093    3.3880 H   0  0  0  0  0  0
    2.8813   -3.9868   -1.4697 H   0  0  0  0  0  0
    1.8128    0.2590   -1.8419 H   0  0  0  0  0  0
    2.1210   -0.1294   -4.6778 H   0  0  0  0  0  0
   -0.1517   -0.9838   -4.5806 H   0  0  0  0  0  0
   -0.6747    0.4122   -3.6610 H   0  0  0  0  0  0
    0.2449    0.3872   -6.5587 H   0  0  0  0  0  0
   -1.3648    0.7088   -5.9713 H   0  0  0  0  0  0
   -0.1718    2.8164   -6.5985 H   0  0  0  0  0  0
   -0.6174    2.8132   -4.9104 H   0  0  0  0  0  0
    2.1476    2.1842   -6.0530 H   0  0  0  0  0  0
    1.7088    3.6117   -5.1535 H   0  0  0  0  0  0
    1.3509    2.3312   -3.1249 H   0  0  0  0  0  0
    2.9372    1.9308   -3.7524 H   0  0  0  0  0  0
   -0.6037   -0.4870    1.5368 C   0  0  0  0  0  0
    0.0076   -0.0277    0.1972 C   0  0  2  0  0  0
    1.4365   -0.0958    0.2212 O   0  0  0  0  0  0
   -0.4007    1.4090   -0.1930 C   0  0  0  0  0  0
    0.1271    2.5101    0.7424 C   0  0  0  0  0  0
   -1.6821   -0.3272    1.5537 H   0  0  0  0  0  0
   -0.1717    0.0521    2.3801 H   0  0  0  0  0  0
   -0.4348   -1.5507    1.7046 H   0  0  0  0  0  0
   -0.3791   -0.6805   -0.5899 H   0  0  0  0  0  0
   -0.0487    1.6113   -1.2051 H   0  0  0  0  0  0
   -1.4882    1.4747   -0.2475 H   0  0  0  0  0  0
   -0.1789    3.4954    0.3898 H   0  0  0  0  0  0
    1.2165    2.5030    0.7910 H   0  0  0  0  0  0
   -0.2552    2.3929    1.7565 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 41  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 44  1  0  0  0
 39 40  1  0  0  0
 39 45  1  0  0  0
 39 46  1  0  0  0
 40 47  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
M  END
> <s_m_entry_id>
7787

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34119.3732300292

> <r_psp_Prime_Solv_GB>
-5197.85959649117

> <r_psp_Prime_Coulomb>
-26480.561787575

> <r_psp_Prime_vdW>
-4038.87264906773

> <r_psp_Prime_Covalent>
4424.73600570345

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.46176642051

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.376399225524

> <r_psp_Prime_Packing>
-57.5691453923892

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.756339112695

> <r_psp_Prime_Bond_SGB>
49970.6738719116

> <r_psp_Prime_Angle_Covalent>
2226.16535619989

> <r_psp_Prime_Angle_SGB>
-21655.8237896194

> <r_psp_Prime_Torsion_Covalent>
1731.81431039087

> <r_psp_Prime_NB14_LJ>
4239.60515233863

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25556.0280982159

> <r_psp_Prime_NB14_SGB>
-15622.4111903086

> <r_psp_Prime_NBShort_LJ>
-7863.26839156448

> <r_psp_Prime_NBShort_Lipo>
-2178.46176642051

> <r_psp_Prime_NBShort_Elec>
-53053.4530629226

> <r_psp_Prime_NBShort_SGB>
18018.6438090964

> <r_psp_Prime_NBLong_LJ>
-415.209409841877

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.86317713173

> <r_psp_Prime_NBLong_SGB>
-1169.7415695799

> <r_psp_Prime_Self_SGB>
-34739.2007279913

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
711

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE9bQ0BASF0oW0NIM10pW0NIMl1bQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF0zW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTM=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
31.070656

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,476145-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2432

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-6.87619376209621

> <r_i_glide_ligand_efficiency>
-0.298964946178096

> <r_i_glide_ligand_efficiency_sa>
-0.850216537680372

> <r_i_glide_ligand_efficiency_ln>
-1.6627260015527

> <r_i_glide_gscore>
-6.87619376209621

> <r_i_glide_evdw>
-27.3298072814941

> <r_i_glide_ecoul>
-2.65722966194153

> <r_i_glide_energy>
-29.9870369434357

> <r_i_glide_einternal>
7.17102289199829

> <r_i_glide_emodel>
-26.8666036367625

> <i_i_glide_confnum>
216

> <i_i_glide_posenum>
341

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
476145

> <s_rge_R1_s_m_title>
476145

> <s_rge_R1_s_m_entry_id>
18005

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.1014

> <s_rge_R1_s_m_smiles>
[*]O[C@@H](C)CC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
839

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
1014

> <r_rge_R1_r_sd_MW>
74.1216

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
5

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.892

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
C[C@H](O)CC

> <i_rge_R1_i_sd_canvasUID>
955

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
C[C@H](O)CC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
4cff8e504637289b8057b45a58d7829d923a0e52596129a7110f6963

> <i_psp_number_heavy_atoms>
23

> <r_psp_MMGBSA_dG_Bind>
-26.5453968174479

> <r_psp_MMGBSA_dG_Bind_Coulomb>
1.83540657856429

> <r_psp_MMGBSA_dG_Bind_Covalent>
11.6193165091017

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.278794142342576

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.1648802551767

> <r_psp_MMGBSA_dG_Bind_Packing>
-1.72450296518031

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
13.9979770617674

> <r_psp_MMGBSA_dG_Bind_vdW>
-26.8299196040953

> <r_psp_Lig_Strain_Energy>
17.9881530970256

> <r_psp_Lig_Strain_Coulomb>
2.13341593634705

> <r_psp_Lig_Strain_Covalent>
11.6195173772134

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.535936356585997

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.283898176768005

> <r_psp_Lig_Strain_vdW>
3.41538525011111

> <r_psp_Ligand_Energy>
2.42320752199886

> <r_psp_Ligand_Coulomb>
-23.4813802105934

> <r_psp_Ligand_Covalent>
22.7101633729383

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.77225382785523

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-5.30579319035041

> <r_psp_Ligand_vdW>
11.2724713778597

> <r_psp_Complex_Energy>
-34119.3732300292

> <r_psp_Complex_Coulomb>
-26480.561787575

> <r_psp_Complex_Covalent>
4424.73600570345

> <r_psp_Complex_Hbond>
-550.376399225524

> <r_psp_Complex_Lipo>
-2178.46176642051

> <r_psp_Complex_Packing>
-57.5691453923892

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5197.85959649117

> <r_psp_Complex_vdW>
-4038.87264906773

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-44.5335499144203

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-0.298009357822593

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.278794142342349

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.700816611758

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-1.72450296518036

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
13.7140788850011

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-30.2453048542106

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.15414768771513

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.73122153157269

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-6.41891765080943

> <r_i_glide_lipo>
-3.89682370452214

> <r_i_glide_hbond>
-0.141103072768844

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.9133061414009

> <r_i_glide_erotb>
0.940113969961616

> <r_i_glide_esite>
-0.1

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2406

> <s_rge_R1_s_st_Chirality_1>
2_S_3_4_1_9

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   314.427

> <r_qp_dipole>
     2.634

> <r_qp_SASA>
   599.082

> <r_qp_FOSA>
   370.295

> <r_qp_FISA>
    60.475

> <r_qp_PISA>
   168.312

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1076.260

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0064455

> <r_qp_ACxDN^.5/SA>
   0.0076721

> <r_qp_glob>
   0.8477935

> <r_qp_QPpolrz>
    35.315

> <r_qp_QPlogPC16>
    10.293

> <r_qp_QPlogPoct>
    15.857

> <r_qp_QPlogPw>
     7.745

> <r_qp_QPlogPo/w>
     4.253

> <r_qp_QPlogS>
    -5.018

> <r_qp_CIQPlogS>
    -4.700

> <r_qp_QPlogHERG>
    -4.798

> <r_qp_QPPCaco>
  2644.938

> <r_qp_QPlogBB>
    -0.299

> <r_qp_QPPMDCK>
  1415.570

> <r_qp_QPlogKp>
    -1.561

> <r_qp_IP(eV)>
     8.396

> <r_qp_EA(eV)>
     0.507

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.624

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    55.020

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.0829120738414938

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,476145
                    3D
 Structure written by MMmdl.
 49 51  0  0  1  0            999 V2000
    3.2848   -4.4929   -1.3738 C   0  0  0  0  0  0
    2.8138   -3.4270   -0.5991 C   0  0  0  0  0  0
    2.3751   -2.2008   -1.1762 C   0  0  0  0  0  0
    2.4256   -2.0562   -2.5724 C   0  0  0  0  0  0
    2.8988   -3.1149   -3.3455 C   0  0  0  0  0  0
    3.3166   -4.3054   -2.7561 C   0  0  0  0  0  0
    1.9450   -1.3615   -0.0935 C   0  0  0  0  0  0
    2.1994   -2.0416    1.0999 C   0  0  0  0  0  0
    2.6651   -3.2941    0.7647 N   0  0  0  0  0  0
    1.9302   -1.6609    2.4658 C   0  0  0  0  0  0
    1.7928   -0.3352    2.6552 N   0  0  0  0  0  0
    1.8557   -2.4983    3.3674 O   0  0  0  0  0  0
    1.4699    0.3241    3.9201 C   0  0  0  0  0  0
    1.8712    1.8190    3.9406 C   0  0  0  0  0  0
    1.5140    2.5352    5.2575 C   0  0  0  0  0  0
    0.0410    2.3324    5.6475 C   0  0  0  0  0  0
   -0.3160    0.8390    5.7231 C   0  0  0  0  0  0
    0.0192    0.0887    4.4191 C   0  0  0  0  0  0
    3.6140   -5.4212   -0.9309 H   0  0  0  0  0  0
    2.1002   -1.1407   -3.0441 H   0  0  0  0  0  0
    2.9401   -3.0117   -4.4202 H   0  0  0  0  0  0
    3.6759   -5.1052   -3.3870 H   0  0  0  0  0  0
    2.8786   -3.9864    1.4686 H   0  0  0  0  0  0
    1.8110    0.2599    1.8390 H   0  0  0  0  0  0
    2.1131   -0.1340    4.6760 H   0  0  0  0  0  0
    2.9402    1.9255    3.7503 H   0  0  0  0  0  0
    1.3545    2.3357    3.1303 H   0  0  0  0  0  0
    2.1547    2.1602    6.0570 H   0  0  0  0  0  0
    1.7318    3.6004    5.1704 H   0  0  0  0  0  0
   -0.1585    2.8104    6.6073 H   0  0  0  0  0  0
   -0.6030    2.8273    4.9187 H   0  0  0  0  0  0
    0.2255    0.3797    6.5518 H   0  0  0  0  0  0
   -1.3756    0.7224    5.9540 H   0  0  0  0  0  0
   -0.6759    0.4256    3.6482 H   0  0  0  0  0  0
   -0.1656   -0.9765    4.5647 H   0  0  0  0  0  0
   -0.6144   -0.4959   -1.5210 C   0  0  0  0  0  0
    0.0060   -0.0264   -0.1893 C   0  0  1  0  0  0
    1.4346   -0.0953   -0.2236 O   0  0  0  0  0  0
   -0.4007    1.4129    0.1930 C   0  0  0  0  0  0
    0.1210    2.5084   -0.7525 C   0  0  0  0  0  0
   -1.6927   -0.3358   -1.5323 H   0  0  0  0  0  0
   -0.4470   -1.5610   -1.6810 H   0  0  0  0  0  0
   -0.1872    0.0359   -2.3714 H   0  0  0  0  0  0
   -0.3757   -0.6733    0.6048 H   0  0  0  0  0  0
   -1.4880    1.4779    0.2517 H   0  0  0  0  0  0
   -0.0443    1.6230    1.2021 H   0  0  0  0  0  0
   -0.1894    3.4953   -0.4084 H   0  0  0  0  0  0
   -0.2621    2.3807   -1.7649 H   0  0  0  0  0  0
    1.2103    2.5065   -0.8030 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 41  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 44  1  0  0  0
 39 40  1  0  0  0
 39 45  1  0  0  0
 39 46  1  0  0  0
 40 47  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
M  END
> <s_m_entry_id>
7790

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34119.9097511518

> <r_psp_Prime_Solv_GB>
-5197.5801246897

> <r_psp_Prime_Coulomb>
-26474.4515410052

> <r_psp_Prime_vdW>
-4048.76005066579

> <r_psp_Prime_Covalent>
4426.7847382943

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.2363568689

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.098650541002

> <r_psp_Prime_Packing>
-57.1598741150635

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.381707203583

> <r_psp_Prime_Bond_SGB>
49971.3326189182

> <r_psp_Prime_Angle_Covalent>
2225.44519685146

> <r_psp_Prime_Angle_SGB>
-21654.8372849626

> <r_psp_Prime_Torsion_Covalent>
1733.95783423926

> <r_psp_Prime_NB14_LJ>
4238.43681821577

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25555.8066760924

> <r_psp_Prime_NB14_SGB>
-15625.1779231993

> <r_psp_Prime_NBShort_LJ>
-7872.26766582081

> <r_psp_Prime_NBShort_Lipo>
-2178.2363568689

> <r_psp_Prime_NBShort_Elec>
-53047.7294107704

> <r_psp_Prime_NBShort_SGB>
18020.6969658027

> <r_psp_Prime_NBLong_LJ>
-414.929203060742

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.47119367274

> <r_psp_Prime_NBLong_SGB>
-1169.7345859062

> <r_psp_Prime_Self_SGB>
-34739.8599153425

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
714

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE9bQ0BIXShbQ0gzXSlbQ0gyXVtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
31.038587

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,476145-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2431

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-7.12350147447804

> <r_i_glide_ligand_efficiency>
-0.309717455412089

> <r_i_glide_ligand_efficiency_sa>
-0.880795243609512

> <r_i_glide_ligand_efficiency_ln>
-1.72252724886898

> <r_i_glide_gscore>
-7.12350147447804

> <r_i_glide_evdw>
-37.9854965209961

> <r_i_glide_ecoul>
0.940363347530365

> <r_i_glide_energy>
-37.0451331734657

> <r_i_glide_einternal>
12.9456787109375

> <r_i_glide_emodel>
-44.4296268257681

> <i_i_glide_confnum>
44

> <i_i_glide_posenum>
182

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
476145

> <s_rge_R1_s_m_title>
476145

> <s_rge_R1_s_m_entry_id>
18005

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.1014

> <s_rge_R1_s_m_smiles>
[*]O[C@@H](C)CC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
839

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
1014

> <r_rge_R1_r_sd_MW>
74.1216

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
5

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.892

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
C[C@H](O)CC

> <i_rge_R1_i_sd_canvasUID>
955

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
C[C@H](O)CC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
ab6cf452101aa5290df7b811f5c0cc81c3ba76263b03aa688cf2b383

> <i_psp_number_heavy_atoms>
23

> <r_psp_MMGBSA_dG_Bind>
-27.0305256549764

> <r_psp_MMGBSA_dG_Bind_Coulomb>
8.03935022174483

> <r_psp_MMGBSA_dG_Bind_Covalent>
13.4528284305052

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00104545782096466

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.9347357820398

> <r_psp_MMGBSA_dG_Bind_Packing>
-1.3152316878546

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
14.2917824517999

> <r_psp_MMGBSA_dG_Bind_vdW>
-36.5634738312028

> <r_psp_Lig_Strain_Energy>
21.4320551726937

> <r_psp_Lig_Strain_Coulomb>
4.04610486825358

> <r_psp_Lig_Strain_Covalent>
13.4530292986188

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.462874450104642

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.769743137572391

> <r_psp_Lig_Strain_vdW>
4.23978969328907

> <r_psp_Ligand_Energy>
2.37181523701375

> <r_psp_Ligand_Coulomb>
-23.5750772839896

> <r_psp_Ligand_Covalent>
22.9253840423855

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.77698874938254

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-5.32012677890502

> <r_psp_Ligand_vdW>
11.1186240069054

> <r_psp_Complex_Energy>
-34119.9097511518

> <r_psp_Complex_Coulomb>
-26474.4515410052

> <r_psp_Complex_Covalent>
4426.7847382943

> <r_psp_Complex_Hbond>
-550.098650541002

> <r_psp_Complex_Lipo>
-2178.2363568689

> <r_psp_Complex_Packing>
-57.1598741150635

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5197.5801246897

> <r_psp_Complex_vdW>
-4048.76005066579

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.4625808276178

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
3.99324535345295

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00104545782073728

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.397610232139

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-1.31523168785465

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
15.0615255893736

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-40.8032635244963

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.17524024586854

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.76286036880281

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-6.5362262026289

> <r_i_glide_lipo>
-4.18381292438441

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.06805207075564

> <r_i_glide_erotb>
0.940113969961616

> <r_i_glide_esite>
-0.0535301253793543

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2381

> <s_rge_R1_s_st_Chirality_1>
2_S_3_4_1_9

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   314.427

> <r_qp_dipole>
     2.627

> <r_qp_SASA>
   600.233

> <r_qp_FOSA>
   371.324

> <r_qp_FISA>
    60.495

> <r_qp_PISA>
   168.414

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1077.180

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0064060

> <r_qp_ACxDN^.5/SA>
   0.0076574

> <r_qp_glob>
   0.8466508

> <r_qp_QPpolrz>
    35.353

> <r_qp_QPlogPC16>
    10.300

> <r_qp_QPlogPoct>
    15.866

> <r_qp_QPlogPw>
     7.748

> <r_qp_QPlogPo/w>
     4.258

> <r_qp_QPlogS>
    -5.038

> <r_qp_CIQPlogS>
    -4.700

> <r_qp_QPlogHERG>
    -4.817

> <r_qp_QPPCaco>
  2643.763

> <r_qp_QPlogBB>
    -0.300

> <r_qp_QPPMDCK>
  1414.890

> <r_qp_QPlogKp>
    -1.561

> <r_qp_IP(eV)>
     8.396

> <r_qp_EA(eV)>
     0.506

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.626

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    54.964

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.079117763532976

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,476462
                    3D
 Structure written by MMmdl.
 46 49  0  0  1  0            999 V2000
   -3.3683    1.7480    0.2921 C   0  0  0  0  0  0
   -2.3019    0.8476    0.1921 C   0  0  0  0  0  0
   -0.9419    1.2690    0.1746 C   0  0  0  0  0  0
   -0.6674    2.6445    0.2732 C   0  0  0  0  0  0
   -1.7266    3.5443    0.3751 C   0  0  0  0  0  0
   -3.0467    3.1022    0.3827 C   0  0  0  0  0  0
   -0.1268    0.0869    0.0545 C   0  0  0  0  0  0
   -0.9957   -1.0116    0.0341 C   0  0  0  0  0  0
   -2.2853   -0.5239    0.0933 N   0  0  0  0  0  0
   -0.6887   -2.4178   -0.1360 C   0  0  0  0  0  0
   -1.6480   -3.2633    0.2925 N   0  0  0  0  0  0
    0.3812   -2.7893   -0.6210 O   0  0  0  0  0  0
   -1.5896   -4.7254    0.2360 C   0  0  0  0  0  0
   -2.5771   -5.4071    1.2138 C   0  0  0  0  0  0
   -2.5410   -6.9469    1.1567 C   0  0  0  0  0  0
   -2.6913   -7.4793   -0.2774 C   0  0  0  0  0  0
   -1.6301   -6.8733   -1.2101 C   0  0  0  0  0  0
   -1.6439   -5.3318   -1.1920 C   0  0  0  0  0  0
   -4.3969    1.4185    0.3024 H   0  0  0  0  0  0
    0.3503    3.0057    0.2736 H   0  0  0  0  0  0
   -1.5206    4.6020    0.4512 H   0  0  0  0  0  0
   -3.8429    3.8277    0.4635 H   0  0  0  0  0  0
   -3.0877   -1.1357    0.0627 H   0  0  0  0  0  0
   -2.5185   -2.8713    0.6192 H   0  0  0  0  0  0
   -0.6039   -5.0005    0.6205 H   0  0  0  0  0  0
   -2.3806   -5.0810    2.2365 H   0  0  0  0  0  0
   -3.5919   -5.0878    0.9703 H   0  0  0  0  0  0
   -1.5982   -7.3011    1.5763 H   0  0  0  0  0  0
   -3.3274   -7.3596    1.7899 H   0  0  0  0  0  0
   -2.6110   -8.5670   -0.2798 H   0  0  0  0  0  0
   -3.6885   -7.2456   -0.6537 H   0  0  0  0  0  0
   -0.6425   -7.2276   -0.9105 H   0  0  0  0  0  0
   -1.7831   -7.2322   -2.2286 H   0  0  0  0  0  0
   -2.5608   -4.9983   -1.6808 H   0  0  0  0  0  0
   -0.8134   -4.9641   -1.7958 H   0  0  0  0  0  0
    1.6151    1.4836   -2.1213 C   0  0  0  0  0  0
    2.0821    0.7217   -0.9734 N   0  0  0  0  0  0
    3.3855    0.4191   -0.6743 C   0  0  0  0  0  0
    3.3316   -0.3738    0.4586 C   0  0  0  0  0  0
    2.0883   -0.5792    0.8519 N   0  0  0  0  0  0
    1.3362    0.0720   -0.0093 C   0  0  0  0  0  0
    2.3307    1.3980   -2.9397 H   0  0  0  0  0  0
    1.5253    2.5325   -1.8394 H   0  0  0  0  0  0
    0.6426    1.1141   -2.4481 H   0  0  0  0  0  0
    4.2044    0.7802   -1.2793 H   0  0  0  0  0  0
    4.1739   -0.8015    0.9822 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 45  1  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 40 41  2  0  0  0
M  END
> <s_m_entry_id>
7729

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34124.2992470761

> <r_psp_Prime_Solv_GB>
-5190.68745714187

> <r_psp_Prime_Coulomb>
-26474.430463676

> <r_psp_Prime_vdW>
-4060.50633269573

> <r_psp_Prime_Covalent>
4420.88922552664

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.19928310186

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.112401999757

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.710316554384

> <r_psp_Prime_Bond_SGB>
49975.3854771183

> <r_psp_Prime_Angle_Covalent>
2226.68938215991

> <r_psp_Prime_Angle_SGB>
-21653.4847015129

> <r_psp_Prime_Torsion_Covalent>
1726.48952681235

> <r_psp_Prime_NB14_LJ>
4236.50366338951

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25579.0531753872

> <r_psp_Prime_NB14_SGB>
-15631.2097601528

> <r_psp_Prime_NBShort_LJ>
-7882.00671428512

> <r_psp_Prime_NBShort_Lipo>
-2173.19928310186

> <r_psp_Prime_NBShort_Elec>
-53070.9612720203

> <r_psp_Prime_NBShort_SGB>
18032.2521863661

> <r_psp_Prime_NBLong_LJ>
-415.003281800115

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.47763295708

> <r_psp_Prime_NBLong_SGB>
-1168.12649423002

> <r_psp_Prime_Self_SGB>
-34745.5041647306

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
653

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11uMVtjSF1bY0hdbmMxLWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.2587

> <r_epik_Ionization_Penalty_Charging>
  0.2587

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.2503

> <r_epik_Charging_Adjusted_Penalty>
0.509037009240779

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
36.373516

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,476462-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1558

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-9.0207721399339

> <r_i_glide_ligand_efficiency>
-0.375865505830579

> <r_i_glide_ligand_efficiency_sa>
-1.08418372740653

> <r_i_glide_ligand_efficiency_ln>
-2.15908470934724

> <r_i_glide_gscore>
-9.2710721399339

> <r_i_glide_evdw>
-40.373218536377

> <r_i_glide_ecoul>
-1.59410786628723

> <r_i_glide_energy>
-41.9673264026642

> <r_i_glide_einternal>
4.62174272537231

> <r_i_glide_emodel>
-61.659411038924

> <i_i_glide_confnum>
25

> <i_i_glide_posenum>
194

> <r_i_glide_eff_state_penalty>
0.2503

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
476462

> <s_rge_R1_s_m_title>
476462

> <s_rge_R1_s_m_entry_id>
17281

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.661

> <s_rge_R1_s_m_smiles>
[*]c1nccn1C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
533

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
661

> <r_rge_R1_r_sd_MW>
82.1038

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
17.82

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.2592

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cn1ccnc1

> <i_rge_R1_i_sd_canvasUID>
602

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cn1ccnc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
1e14a05c02afbf99727b2b82093a714fa5a40ae819cc9161fdcf2d5b

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-43.4731297933904

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-7.55839263516464

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.98557247045301

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0147969165765289

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.1603350470082

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.9947872020093

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.7199648670139

> <r_psp_Lig_Strain_Energy>
4.00125744658348

> <r_psp_Lig_Strain_Coulomb>
0.954955315409052

> <r_psp_Lig_Strain_Covalent>
2.98577333856535

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.19091233479701

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.0652245829415392

> <r_psp_Lig_Strain_vdW>
-0.0651589592464283

> <r_psp_Ligand_Energy>
14.4249234510661

> <r_psp_Ligand_Coulomb>
-7.95625709782889

> <r_psp_Ligand_Covalent>
27.4971272347795

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.51431571737317

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-13.1304639812857

> <r_psp_Ligand_vdW>
9.52883301277434

> <r_psp_Complex_Energy>
-34124.2992470761

> <r_psp_Complex_Coulomb>
-26474.430463676

> <r_psp_Complex_Covalent>
4420.88922552664

> <r_psp_Complex_Hbond>
-550.112401999757

> <r_psp_Complex_Lipo>
-2173.19928310186

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.68745714187

> <r_psp_Complex_vdW>
-4060.50633269573

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-47.4743872399267

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-8.51334795061484

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0147969165763016

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.3512473818005

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
29.0600117849526

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.6548059077722

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.81138040805793

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.7170706120869

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.4051148114982

> <r_i_glide_lipo>
-4.81442100998671

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.91848404769546

> <r_i_glide_erotb>
0.719610024510208

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
297

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   322.409

> <r_qp_dipole>
     7.075

> <r_qp_SASA>
   626.977

> <r_qp_FOSA>
   305.159

> <r_qp_FISA>
    65.838

> <r_qp_PISA>
   255.980

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1088.163

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0459965

> <r_qp_ACxDN^.5/SA>
   0.0090224

> <r_qp_glob>
   0.8160359

> <r_qp_QPpolrz>
    38.555

> <r_qp_QPlogPC16>
    11.020

> <r_qp_QPlogPoct>
    18.095

> <r_qp_QPlogPw>
     9.845

> <r_qp_QPlogPo/w>
     4.091

> <r_qp_QPlogS>
    -5.777

> <r_qp_CIQPlogS>
    -4.893

> <r_qp_QPlogHERG>
    -5.729

> <r_qp_QPPCaco>
  2352.640

> <r_qp_QPlogBB>
    -0.216

> <r_qp_QPPMDCK>
  1247.261

> <r_qp_QPlogKp>
    -1.639

> <r_qp_IP(eV)>
     8.328

> <r_qp_EA(eV)>
     0.521

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.644

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    63.490

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.012364215273397

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,476462
                    3D
 Structure written by MMmdl.
 46 49  0  0  1  0            999 V2000
   -3.3340    1.7480    0.3082 C   0  0  0  0  0  0
   -2.2736    0.8414    0.2008 C   0  0  0  0  0  0
   -0.9115    1.2547    0.1731 C   0  0  0  0  0  0
   -0.6283    2.6284    0.2729 C   0  0  0  0  0  0
   -1.6815    3.5345    0.3831 C   0  0  0  0  0  0
   -3.0040    3.1003    0.3977 C   0  0  0  0  0  0
   -0.1046    0.0683    0.0414 C   0  0  0  0  0  0
   -0.9784   -1.0258    0.0350 C   0  0  0  0  0  0
   -2.2650   -0.5305    0.1036 N   0  0  0  0  0  0
   -0.6799   -2.4354   -0.1255 C   0  0  0  0  0  0
   -1.6506   -3.2728    0.2935 N   0  0  0  0  0  0
    0.3942   -2.8174   -0.5923 O   0  0  0  0  0  0
   -1.6009   -4.7357    0.2426 C   0  0  0  0  0  0
   -2.6034   -5.4083    1.2115 C   0  0  0  0  0  0
   -2.5768   -6.9485    1.1588 C   0  0  0  0  0  0
   -2.7165   -7.4838   -0.2754 C   0  0  0  0  0  0
   -1.6429   -6.8874   -1.1997 C   0  0  0  0  0  0
   -1.6449   -5.3457   -1.1844 C   0  0  0  0  0  0
   -4.3646    1.4251    0.3248 H   0  0  0  0  0  0
    0.3915    2.9831    0.2681 H   0  0  0  0  0  0
   -1.4684    4.5909    0.4593 H   0  0  0  0  0  0
   -3.7955    3.8304    0.4841 H   0  0  0  0  0  0
   -3.0709   -1.1380    0.0818 H   0  0  0  0  0  0
   -2.5249   -2.8737    0.6006 H   0  0  0  0  0  0
   -0.6216   -5.0166    0.6393 H   0  0  0  0  0  0
   -2.4166   -5.0805    2.2354 H   0  0  0  0  0  0
   -3.6131   -5.0832    0.9553 H   0  0  0  0  0  0
   -1.6406   -7.3079    1.5891 H   0  0  0  0  0  0
   -3.3723   -7.3541    1.7852 H   0  0  0  0  0  0
   -2.6433   -8.5721   -0.2748 H   0  0  0  0  0  0
   -3.7083   -7.2442   -0.6620 H   0  0  0  0  0  0
   -0.6604   -7.2488   -0.8917 H   0  0  0  0  0  0
   -1.7907   -7.2472   -2.2187 H   0  0  0  0  0  0
   -2.5538   -5.0059   -1.6833 H   0  0  0  0  0  0
   -0.8052   -4.9860   -1.7805 H   0  0  0  0  0  0
    1.6513    1.5075   -2.1112 C   0  0  0  0  0  0
    2.1097    0.7081   -0.9853 N   0  0  0  0  0  0
    1.3544    0.0435   -0.0426 C   0  0  0  0  0  0
    2.2959   -0.6162    0.7416 C   0  0  0  0  0  0
    3.5367   -0.4029    0.3447 N   0  0  0  0  0  0
    3.4119    0.3819   -0.6955 C   0  0  0  0  0  0
    0.6684    1.1671   -2.4390 H   0  0  0  0  0  0
    2.3589    1.4257   -2.9369 H   0  0  0  0  0  0
    1.5859    2.5511   -1.8039 H   0  0  0  0  0  0
    2.0773   -1.2488    1.5893 H   0  0  0  0  0  0
    4.2148    0.7635   -1.3091 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 39 45  1  0  0  0
 40 41  2  0  0  0
 41 46  1  0  0  0
M  END
> <s_m_entry_id>
7676

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34132.8848780595

> <r_psp_Prime_Solv_GB>
-5191.83130658603

> <r_psp_Prime_Coulomb>
-26477.7144487147

> <r_psp_Prime_vdW>
-4061.77670208331

> <r_psp_Prime_Covalent>
4419.62820551693

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2174.8397447151

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.098347489775

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.654227080343

> <r_psp_Prime_Bond_SGB>
49974.5087327385

> <r_psp_Prime_Angle_Covalent>
2226.67090570119

> <r_psp_Prime_Angle_SGB>
-21654.8925538705

> <r_psp_Prime_Torsion_Covalent>
1725.3030727354

> <r_psp_Prime_NB14_LJ>
4236.34727772828

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25562.3529621197

> <r_psp_Prime_NB14_SGB>
-15627.8199659632

> <r_psp_Prime_NBShort_LJ>
-7883.11289940476

> <r_psp_Prime_NBShort_Lipo>
-2174.8397447151

> <r_psp_Prime_NBShort_Elec>
-53057.8398712357

> <r_psp_Prime_NBShort_SGB>
18030.3295178658

> <r_psp_Prime_NBLong_LJ>
-415.011080406833

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.77246040128

> <r_psp_Prime_NBLong_SGB>
-1168.99280011214

> <r_psp_Prime_Self_SGB>
-34744.9642372446

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
600

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKG4zW0NIM10pW2NIXW5bY0hdMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.3321

> <r_epik_Ionization_Penalty_Charging>
  0.3321

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.3273

> <r_epik_Charging_Adjusted_Penalty>
0.659384433811646

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.332999

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,476462-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1556

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.70658706993699

> <r_i_glide_ligand_efficiency>
-0.362774461247375

> <r_i_glide_ligand_efficiency_sa>
-1.04642262059653

> <r_i_glide_ligand_efficiency_ln>
-2.08388580508354

> <r_i_glide_gscore>
-9.03388706993699

> <r_i_glide_evdw>
-40.4635314941406

> <r_i_glide_ecoul>
-0.354511857032776

> <r_i_glide_energy>
-40.8180433511734

> <r_i_glide_einternal>
3.81675815582275

> <r_i_glide_emodel>
-60.7967908737043

> <i_i_glide_confnum>
37

> <i_i_glide_posenum>
191

> <r_i_glide_eff_state_penalty>
0.3273

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
476462

> <s_rge_R1_s_m_title>
476462

> <s_rge_R1_s_m_entry_id>
17279

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.661

> <s_rge_R1_s_m_smiles>
[*]c1cncn1C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
533

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
661

> <r_rge_R1_r_sd_MW>
82.1038

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
17.82

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.2592

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cn1ccnc1

> <i_rge_R1_i_sd_canvasUID>
602

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cn1ccnc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
7b29910f7b1bdc3292d1a99e9d524ea6c6772119a80ff951e76f4600

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-45.0964102971557

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.15788211464314

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.30395605996364

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.000742406593872147

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.6815255672923

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
26.4605752010802

> <r_psp_MMGBSA_dG_Bind_vdW>
-48.020791469582

> <r_psp_Lig_Strain_Energy>
5.01324793087657

> <r_psp_Lig_Strain_Coulomb>
2.3468594946828

> <r_psp_Lig_Strain_Covalent>
3.30415692807547

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.194430969717251

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.632167575409468

> <r_psp_Lig_Strain_vdW>
-0.20003188618948

> <r_psp_Ligand_Energy>
7.46257297141813

> <r_psp_Ligand_Coulomb>
-14.6407526570633

> <r_psp_Ligand_Covalent>
25.9177236355618

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.63358681032267

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.7401014245179

> <r_psp_Ligand_vdW>
9.55929022776018

> <r_psp_Complex_Energy>
-34132.8848780595

> <r_psp_Complex_Coulomb>
-26477.7144487147

> <r_psp_Complex_Covalent>
4419.62820551693

> <r_psp_Complex_Hbond>
-550.098347489775

> <r_psp_Complex_Lipo>
-2174.8397447151

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5191.83130658603

> <r_psp_Complex_vdW>
-4061.77670208331

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.1096582279788

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.50474160936574

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.000742406593644773

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.8759565370046

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
27.0927427764918

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-47.8207595833969

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.87901709571482

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.81852564357223

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.7936403235379

> <r_i_glide_lipo>
-4.72619400965465

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.9509497315306

> <r_i_glide_erotb>
0.719610024510208

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
690

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   322.409

> <r_qp_dipole>
     8.967

> <r_qp_SASA>
   624.746

> <r_qp_FOSA>
   305.315

> <r_qp_FISA>
    78.492

> <r_qp_PISA>
   240.939

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1085.904

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0740404

> <r_qp_ACxDN^.5/SA>
   0.0090546

> <r_qp_glob>
   0.8178164

> <r_qp_QPpolrz>
    38.321

> <r_qp_QPlogPC16>
    10.982

> <r_qp_QPlogPoct>
    18.442

> <r_qp_QPlogPw>
     9.824

> <r_qp_QPlogPo/w>
     3.972

> <r_qp_QPlogS>
    -5.738

> <r_qp_CIQPlogS>
    -4.893

> <r_qp_QPlogHERG>
    -5.629

> <r_qp_QPPCaco>
  1784.665

> <r_qp_QPlogBB>
    -0.339

> <r_qp_QPPMDCK>
   925.237

> <r_qp_QPlogKp>
    -1.925

> <r_qp_IP(eV)>
     8.326

> <r_qp_EA(eV)>
     0.625

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.639

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    64.600

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00699888559661487

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,476541
                    3D
 Structure written by MMmdl.
 49 51  0  0  1  0            999 V2000
   -1.6741    4.5970    1.6714 C   0  0  0  0  0  0
   -1.2824    3.5928    0.7792 C   0  0  0  0  0  0
   -0.8505    2.3079    1.2117 C   0  0  0  0  0  0
   -0.8176    2.0449    2.5925 C   0  0  0  0  0  0
   -1.2080    3.0413    3.4852 C   0  0  0  0  0  0
   -1.6268    4.2887    3.0309 C   0  0  0  0  0  0
   -0.5269    1.5340    0.0397 C   0  0  0  0  0  0
   -0.7742    2.3596   -1.0658 C   0  0  0  0  0  0
   -1.2133    3.5800   -0.5928 N   0  0  0  0  0  0
   -0.5765    2.0728   -2.4755 C   0  0  0  0  0  0
   -1.0482    3.0079   -3.3265 N   0  0  0  0  0  0
   -0.0282    1.0347   -2.8496 O   0  0  0  0  0  0
   -0.9694    2.9545   -4.7883 C   0  0  0  0  0  0
   -1.9797    3.8990   -5.4837 C   0  0  0  0  0  0
   -1.9018    3.8635   -7.0229 C   0  0  0  0  0  0
   -0.4688    4.0735   -7.5376 C   0  0  0  0  0  0
    0.4998    3.0533   -6.9180 C   0  0  0  0  0  0
    0.4626    3.0720   -5.3770 C   0  0  0  0  0  0
   -1.9993    5.5698    1.3328 H   0  0  0  0  0  0
   -0.4951    1.0838    2.9648 H   0  0  0  0  0  0
   -1.1855    2.8432    4.5469 H   0  0  0  0  0  0
   -1.9226    5.0372    3.7514 H   0  0  0  0  0  0
   -1.4422    4.3421   -1.2139 H   0  0  0  0  0  0
   -1.4140    3.8655   -2.9405 H   0  0  0  0  0  0
   -1.3081    1.9533   -5.0674 H   0  0  0  0  0  0
   -2.9971    3.6610   -5.1694 H   0  0  0  0  0  0
   -1.7823    4.9236   -5.1638 H   0  0  0  0  0  0
   -2.2770    2.9035   -7.3809 H   0  0  0  0  0  0
   -2.5625    4.6217   -7.4451 H   0  0  0  0  0  0
   -0.4486    3.9932   -8.6253 H   0  0  0  0  0  0
   -0.1375    5.0856   -7.2996 H   0  0  0  0  0  0
    0.2443    2.0531   -7.2717 H   0  0  0  0  0  0
    1.5152    3.2460   -7.2664 H   0  0  0  0  0  0
    0.9048    4.0115   -5.0416 H   0  0  0  0  0  0
    1.1003    2.2720   -4.9989 H   0  0  0  0  0  0
   -0.0117    0.1005    0.0680 C   0  0  0  0  0  0
    1.5303    0.0030    0.0259 C   0  0  1  0  0  0
    2.0764    0.6296    1.1769 O   0  0  0  0  0  0
    2.0032   -1.4664   -0.0885 C   0  0  0  0  0  0
    3.5332   -1.5683   -0.1860 N   0  3  0  0  0  0
   -0.3912   -0.4265    0.9449 H   0  0  0  0  0  0
   -0.4245   -0.4579   -0.7727 H   0  0  0  0  0  0
    1.8759    0.5545   -0.8509 H   0  0  0  0  0  0
    1.6607    0.2545    1.9569 H   0  0  0  0  0  0
    1.7230   -2.0797    0.7689 H   0  0  0  0  0  0
    1.6572   -1.9417   -1.0072 H   0  0  0  0  0  0
    3.8165   -2.5342   -0.2691 H   0  0  0  0  0  0
    3.9574   -1.1715    0.6405 H   0  0  0  0  0  0
    3.8627   -1.0593   -0.9939 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 41  1  0  0  0
 36 42  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 43  1  0  0  0
 38 44  1  0  0  0
 39 40  1  0  0  0
 39 45  1  0  0  0
 39 46  1  0  0  0
 40 47  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
M  CHG  1  40   1
M  END
> <s_m_entry_id>
7081

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34120.6478482499

> <r_psp_Prime_Solv_GB>
-5263.59276439559

> <r_psp_Prime_Coulomb>
-26403.1737467634

> <r_psp_Prime_vdW>
-4050.85988433677

> <r_psp_Prime_Covalent>
4417.87930980322

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2174.24633419636

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.401894373435

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.719332434178

> <r_psp_Prime_Bond_SGB>
49977.3199757668

> <r_psp_Prime_Angle_Covalent>
2226.13894128592

> <r_psp_Prime_Angle_SGB>
-21653.4584795073

> <r_psp_Prime_Torsion_Covalent>
1723.02103608313

> <r_psp_Prime_NB14_LJ>
4239.15648533102

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25592.7426338656

> <r_psp_Prime_NB14_SGB>
-15629.6377165784

> <r_psp_Prime_NBShort_LJ>
-7875.06204374197

> <r_psp_Prime_NBShort_Lipo>
-2174.24633419636

> <r_psp_Prime_NBShort_Elec>
-53053.759726003

> <r_psp_Prime_NBShort_SGB>
17996.9411182898

> <r_psp_Prime_NBLong_LJ>
-414.954325925815

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1057.84334537397

> <r_psp_Prime_NBLong_SGB>
-1208.72185753966

> <r_psp_Prime_Self_SGB>
-34746.0358048268

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
5

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NAQEhdKFtPSF0pW0NIMl1bTkgyXSljKFtuSF0yKUMoPU8pW05IXVtDSF0zW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTM=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0104

> <r_epik_Ionization_Penalty_Charging>
  0.0104

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.0104072387864374

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
32.195398

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,476541-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2435

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.19063035131277

> <r_i_glide_ligand_efficiency>
-0.31263610223099

> <r_i_glide_ligand_efficiency_sa>
-0.889095486914959

> <r_i_glide_ligand_efficiency_ln>
-1.73875961997862

> <r_i_glide_gscore>
-7.19063035131277

> <r_i_glide_evdw>
-37.8084983825684

> <r_i_glide_ecoul>
-1.40858781337738

> <r_i_glide_energy>
-39.2170861959457

> <r_i_glide_einternal>
9.71624183654785

> <r_i_glide_emodel>
-49.0394782366224

> <i_i_glide_confnum>
32

> <i_i_glide_posenum>
209

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
476541

> <s_rge_R1_s_m_title>
476541

> <s_rge_R1_s_m_entry_id>
18007

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.1015

> <s_rge_R1_s_m_smiles>
[*]C[C@H](O)CN

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
840

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
1015

> <r_rge_R1_r_sd_MW>
75.1097

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
5

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
46.25

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.8095

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
C[C@H](O)CN

> <i_rge_R1_i_sd_canvasUID>
956

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
C[C@H](O)CN

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
80aa6a5645dbd07e23289c37bba5f22ab7dec71a674aa086a37284c4

> <i_psp_number_heavy_atoms>
23

> <r_psp_MMGBSA_dG_Bind>
-34.981059719481

> <r_psp_MMGBSA_dG_Bind_Coulomb>
56.2836033800049

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.34070801800226

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.30428929025436

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.4629418082895

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-34.5854549419146

> <r_psp_MMGBSA_dG_Bind_vdW>
-40.2526850769364

> <r_psp_Lig_Strain_Energy>
9.61720295035855

> <r_psp_Lig_Strain_Coulomb>
-0.989656980560795

> <r_psp_Lig_Strain_Covalent>
6.34090888611421

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.054931121659074

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.878594026172749

> <r_psp_Lig_Strain_vdW>
3.33242589697327

> <r_psp_Ligand_Energy>
9.58425220337378

> <r_psp_Ligand_Coulomb>
-0.541536200410484

> <r_psp_Ligand_Covalent>
21.1320759638117

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.25876005059389

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-22.4555290910898

> <r_psp_Ligand_vdW>
12.7080015816563

> <r_psp_Complex_Energy>
-34120.6478482499

> <r_psp_Complex_Coulomb>
-26403.1737467634

> <r_psp_Complex_Covalent>
4417.87930980322

> <r_psp_Complex_Hbond>
-550.401894373435

> <r_psp_Complex_Lipo>
-2174.24633419636

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5263.59276439559

> <r_psp_Complex_vdW>
-4050.85988433677

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-44.5982626697951

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
57.2732603605255

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.304289290254133

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.5178729299437

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-35.464048968086

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-43.5851109739142

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.52091563997743

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.28137345996615

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.45873743088323

> <r_i_glide_lipo>
-3.73354971864812

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.28507338046899

> <r_i_glide_erotb>
0.929705838939362

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2368

> <s_rge_R1_s_st_Chirality_1>
2_S_3_4_1_9

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   315.414

> <r_qp_dipole>
     7.064

> <r_qp_SASA>
   628.033

> <r_qp_FOSA>
   319.565

> <r_qp_FISA>
   138.023

> <r_qp_PISA>
   170.444

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1083.481

> <r_qp_donorHB>
     5.000

> <r_qp_accptHB>
     5.200

> <r_qp_dip^2/V>
   0.0460577

> <r_qp_ACxDN^.5/SA>
   0.0185142

> <r_qp_glob>
   0.8123259

> <r_qp_QPpolrz>
    34.340

> <r_qp_QPlogPC16>
    11.559

> <r_qp_QPlogPoct>
    21.667

> <r_qp_QPlogPw>
    14.230

> <r_qp_QPlogPo/w>
     1.870

> <r_qp_QPlogS>
    -2.879

> <r_qp_CIQPlogS>
    -2.696

> <r_qp_QPlogHERG>
    -6.108

> <r_qp_QPPCaco>
   121.318

> <r_qp_QPlogBB>
    -0.854

> <r_qp_QPPMDCK>
    55.984

> <r_qp_QPlogKp>
    -4.853

> <r_qp_IP(eV)>
     8.461

> <r_qp_EA(eV)>
     0.506

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
    -0.046

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    75.196

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    97.044

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.00583738783966443

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,476541
                    3D
 Structure written by MMmdl.
 49 51  0  0  1  0            999 V2000
    3.3276   -4.4533   -1.3890 C   0  0  0  0  0  0
    2.8351   -3.3976   -0.6139 C   0  0  0  0  0  0
    2.4038   -2.1671   -1.1879 C   0  0  0  0  0  0
    2.4830   -2.0080   -2.5811 C   0  0  0  0  0  0
    2.9777   -3.0568   -3.3545 C   0  0  0  0  0  0
    3.3884   -4.2514   -2.7683 C   0  0  0  0  0  0
    1.9447   -1.3413   -0.1067 C   0  0  0  0  0  0
    2.1788   -2.0321    1.0850 C   0  0  0  0  0  0
    2.6534   -3.2804    0.7474 N   0  0  0  0  0  0
    1.8681   -1.6696    2.4462 C   0  0  0  0  0  0
    1.7882   -0.3429    2.6596 N   0  0  0  0  0  0
    1.7072   -2.5217    3.3220 O   0  0  0  0  0  0
    1.4318    0.3059    3.9213 C   0  0  0  0  0  0
    1.9219    1.7719    4.0049 C   0  0  0  0  0  0
    1.5187    2.4878    5.3086 C   0  0  0  0  0  0
    0.0146    2.3643    5.5991 C   0  0  0  0  0  0
   -0.4273    0.8924    5.6267 C   0  0  0  0  0  0
   -0.0565    0.1449    4.3311 C   0  0  0  0  0  0
    3.6505   -5.3851   -0.9482 H   0  0  0  0  0  0
    2.1634   -1.0895   -3.0511 H   0  0  0  0  0  0
    3.0420   -2.9427   -4.4269 H   0  0  0  0  0  0
    3.7649   -5.0430   -3.3997 H   0  0  0  0  0  0
    2.8525   -3.9796    1.4487 H   0  0  0  0  0  0
    1.9099    0.2691    1.8655 H   0  0  0  0  0  0
    1.9982   -0.2075    4.7030 H   0  0  0  0  0  0
    3.0064    1.8132    3.8929 H   0  0  0  0  0  0
    1.4967    2.3356    3.1733 H   0  0  0  0  0  0
    2.0836    2.0664    6.1417 H   0  0  0  0  0  0
    1.8002    3.5402    5.2551 H   0  0  0  0  0  0
   -0.2194    2.8404    6.5520 H   0  0  0  0  0  0
   -0.5523    2.9050    4.8395 H   0  0  0  0  0  0
    0.0386    0.3919    6.4770 H   0  0  0  0  0  0
   -1.5034    0.8320    5.7941 H   0  0  0  0  0  0
   -0.6859    0.5337    3.5293 H   0  0  0  0  0  0
   -0.3078   -0.9104    4.4459 H   0  0  0  0  0  0
   -0.6001   -0.4082   -1.5607 C   0  0  0  0  0  0
   -0.0029   -0.0204   -0.1899 C   0  0  1  0  0  0
    1.4245   -0.0787   -0.2363 O   0  0  0  0  0  0
   -0.3521    1.4183    0.2517 C   0  0  0  0  0  0
   -1.8364    1.5515    0.6187 N   0  3  0  0  0  0
   -1.6882   -0.3440   -1.5598 H   0  0  0  0  0  0
   -0.3451   -1.4336   -1.8281 H   0  0  0  0  0  0
   -0.2276    0.2417   -2.3532 H   0  0  0  0  0  0
   -0.3736   -0.7134    0.5713 H   0  0  0  0  0  0
    0.1673    1.7108    1.1648 H   0  0  0  0  0  0
   -0.1717    2.1636   -0.5237 H   0  0  0  0  0  0
   -2.0398    2.4960    0.9133 H   0  0  0  0  0  0
   -2.0655    0.9183    1.3715 H   0  0  0  0  0  0
   -2.4122    1.3281   -0.1807 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 41  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 44  1  0  0  0
 39 40  1  0  0  0
 39 45  1  0  0  0
 39 46  1  0  0  0
 40 47  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
M  CHG  1  40   1
M  END
> <s_m_entry_id>
7118

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34126.0763363811

> <r_psp_Prime_Solv_GB>
-5251.12940897442

> <r_psp_Prime_Coulomb>
-26421.8043883146

> <r_psp_Prime_vdW>
-4056.39304163442

> <r_psp_Prime_Covalent>
4423.63226047581

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.42574649865

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.703477447215

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.293378102967

> <r_psp_Prime_Bond_SGB>
49971.6882493192

> <r_psp_Prime_Angle_Covalent>
2223.87022034568

> <r_psp_Prime_Angle_SGB>
-21655.0972051019

> <r_psp_Prime_Torsion_Covalent>
1732.46866202716

> <r_psp_Prime_NB14_LJ>
4239.45327041939

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25563.7235818179

> <r_psp_Prime_NB14_SGB>
-15624.2281009221

> <r_psp_Prime_NBShort_LJ>
-7880.50006929591

> <r_psp_Prime_NBShort_Lipo>
-2173.42574649865

> <r_psp_Prime_NBShort_Elec>
-53038.2065999272

> <r_psp_Prime_NBShort_SGB>
18001.510348886

> <r_psp_Prime_NBLong_LJ>
-415.346242757902

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1052.67862979467

> <r_psp_Prime_NBLong_SGB>
-1203.7682555778

> <r_psp_Prime_Self_SGB>
-34741.2344455779

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
42

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE9bQ0BIXShbQ0gzXSlbQ0gyXVtOSDJdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0050

> <r_epik_Ionization_Penalty_Charging>
  0.0050

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.00504142746599933

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
33.8409

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,476541-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2438

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-7.30790509403869

> <r_i_glide_ligand_efficiency>
-0.317735004088638

> <r_i_glide_ligand_efficiency_sa>
-0.903596085526274

> <r_i_glide_ligand_efficiency_ln>
-1.76711771615833

> <r_i_glide_gscore>
-7.30790509403869

> <r_i_glide_evdw>
-37.7527732849121

> <r_i_glide_ecoul>
-1.59219264984131

> <r_i_glide_energy>
-39.3449659347534

> <r_i_glide_einternal>
6.07561063766479

> <r_i_glide_emodel>
-53.4717908857288

> <i_i_glide_confnum>
49

> <i_i_glide_posenum>
201

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
476541

> <s_rge_R1_s_m_title>
476541

> <s_rge_R1_s_m_entry_id>
18008

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.1015

> <s_rge_R1_s_m_smiles>
[*]O[C@@H](C)CN

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
840

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
1015

> <r_rge_R1_r_sd_MW>
75.1097

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
5

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
46.25

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.8095

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
C[C@H](O)CN

> <i_rge_R1_i_sd_canvasUID>
956

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
C[C@H](O)CN

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
c499cc4d7f513523bb5935527a3443cbcde019fb26e5e960b34edc90

> <i_psp_number_heavy_atoms>
23

> <r_psp_MMGBSA_dG_Bind>
-38.6323517993078

> <r_psp_MMGBSA_dG_Bind_Coulomb>
44.0494189592282

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.58683159409247

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.605872364033758

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.694228798669

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-21.9816447417179

> <r_psp_MMGBSA_dG_Bind_vdW>
-44.9868564481208

> <r_psp_Lig_Strain_Energy>
7.34760499364756

> <r_psp_Lig_Strain_Coulomb>
-1.60179493145924

> <r_psp_Lig_Strain_Covalent>
6.58703246220621

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0695067758279868

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.514952571265837

> <r_psp_Lig_Strain_vdW>
1.9169216674627

> <r_psp_Ligand_Energy>
7.80705615203325

> <r_psp_Ligand_Coulomb>
-6.93799333085471

> <r_psp_Ligand_Covalent>
26.6389030603099

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.20688536249684

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-22.595983870111

> <r_psp_Ligand_vdW>
11.909015655186

> <r_psp_Complex_Energy>
-34126.0763363811

> <r_psp_Complex_Coulomb>
-26421.8043883146

> <r_psp_Complex_Covalent>
4423.63226047581

> <r_psp_Complex_Hbond>
-550.703477447215

> <r_psp_Complex_Lipo>
-2173.42574649865

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5251.12940897442

> <r_psp_Complex_vdW>
-4056.39304163442

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-45.9799567929003

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
45.6512138906473

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.60587236403353

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.6247220228361

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-22.496597312982

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.903778115588

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.67966746953512

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.51950120430268

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.34165296387145

> <r_i_glide_lipo>
-4.14064568729556

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.97049768396068

> <r_i_glide_erotb>
0.929705838939362

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2335

> <s_rge_R1_s_st_Chirality_1>
2_S_3_4_1_9

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   315.414

> <r_qp_dipole>
     2.006

> <r_qp_SASA>
   569.544

> <r_qp_FOSA>
   293.303

> <r_qp_FISA>
   106.668

> <r_qp_PISA>
   169.573

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1037.024

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     4.250

> <r_qp_dip^2/V>
   0.0038816

> <r_qp_ACxDN^.5/SA>
   0.0149242

> <r_qp_glob>
   0.8699556

> <r_qp_QPpolrz>
    33.115

> <r_qp_QPlogPC16>
    10.776

> <r_qp_QPlogPoct>
    18.759

> <r_qp_QPlogPw>
    11.690

> <r_qp_QPlogPo/w>
     2.387

> <r_qp_QPlogS>
    -2.474

> <r_qp_CIQPlogS>
    -3.099

> <r_qp_QPlogHERG>
    -5.171

> <r_qp_QPPCaco>
   240.582

> <r_qp_QPlogBB>
    -0.339

> <r_qp_QPPMDCK>
   117.341

> <r_qp_QPlogKp>
    -4.375

> <r_qp_IP(eV)>
     8.476

> <r_qp_EA(eV)>
     0.583

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.145

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    83.540

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    82.584

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.0447111643381982

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,476541
                    3D
 Structure written by MMmdl.
 48 50  0  0  1  0            999 V2000
    2.3576   -5.0310   -0.3233 C   0  0  0  0  0  0
    2.5980   -3.6551   -0.2399 C   0  0  0  0  0  0
    1.5507   -2.6916   -0.1368 C   0  0  0  0  0  0
    0.2228   -3.1643   -0.1233 C   0  0  0  0  0  0
   -0.0197   -4.5339   -0.2077 C   0  0  0  0  0  0
    1.0269   -5.4445   -0.3046 C   0  0  0  0  0  0
    2.1831   -1.3894   -0.0662 C   0  0  0  0  0  0
    3.5653   -1.5952   -0.1447 C   0  0  0  0  0  0
    3.7805   -2.9546   -0.2345 N   0  0  0  0  0  0
    4.6353   -0.6133   -0.0995 C   0  0  0  0  0  0
    5.8726   -1.0969   -0.3360 N   0  0  0  0  0  0
    4.4045    0.5765    0.1242 O   0  0  0  0  0  0
    7.1118   -0.3161   -0.3346 C   0  0  0  0  0  0
    7.5493    0.2164    1.0564 C   0  0  0  0  0  0
    8.8818    0.9907    1.0317 C   0  0  0  0  0  0
   10.0014    0.2051    0.3304 C   0  0  0  0  0  0
    9.5841   -0.2119   -1.0888 C   0  0  0  0  0  0
    8.2654   -1.0103   -1.0987 C   0  0  0  0  0  0
    3.1610   -5.7490   -0.3986 H   0  0  0  0  0  0
   -0.6146   -2.4893   -0.0490 H   0  0  0  0  0  0
   -1.0378   -4.8953   -0.1970 H   0  0  0  0  0  0
    0.8017   -6.4992   -0.3669 H   0  0  0  0  0  0
    4.7102   -3.3442   -0.2885 H   0  0  0  0  0  0
    5.9835   -2.0944   -0.4396 H   0  0  0  0  0  0
    6.9040    0.5791   -0.9268 H   0  0  0  0  0  0
    6.7763    0.8580    1.4812 H   0  0  0  0  0  0
    7.6649   -0.6293    1.7362 H   0  0  0  0  0  0
    8.7344    1.9436    0.5207 H   0  0  0  0  0  0
    9.1841    1.2382    2.0502 H   0  0  0  0  0  0
   10.9087    0.8091    0.2889 H   0  0  0  0  0  0
   10.2504   -0.6816    0.9156 H   0  0  0  0  0  0
    9.4712    0.6791   -1.7085 H   0  0  0  0  0  0
   10.3776   -0.8013   -1.5501 H   0  0  0  0  0  0
    8.4603   -1.9801   -0.6375 H   0  0  0  0  0  0
    7.9707   -1.2049   -2.1311 H   0  0  0  0  0  0
    0.3914    2.1932    1.6141 C   0  0  0  0  0  0
   -0.2459    1.5543    0.3665 C   0  0  2  0  0  0
   -1.6498    1.6818    0.4656 O   0  0  0  0  0  0
    0.0948    0.0623    0.1786 C   0  0  0  0  0  0
    1.5224   -0.1862    0.0520 N   0  0  0  0  0  0
    1.4801    2.1823    1.5525 H   0  0  0  0  0  0
    0.1090    1.6608    2.5234 H   0  0  0  0  0  0
    0.0840    3.2333    1.7292 H   0  0  0  0  0  0
    0.0608    2.1101   -0.5208 H   0  0  0  0  0  0
   -2.0469    1.2989   -0.3200 H   0  0  0  0  0  0
   -0.2880   -0.5096    1.0250 H   0  0  0  0  0  0
   -0.3900   -0.3046   -0.7271 H   0  0  0  0  0  0
    2.0598    0.6695    0.0720 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 41  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 44  1  0  0  0
 38 45  1  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 48  1  0  0  0
M  END
> <s_m_entry_id>
7253

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34117.761793262

> <r_psp_Prime_Solv_GB>
-5190.60899353209

> <r_psp_Prime_Coulomb>
-26461.2034815735

> <r_psp_Prime_vdW>
-4062.52136295751

> <r_psp_Prime_Covalent>
4417.2377109951

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2174.30572743012

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.107404776321

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.446572456448

> <r_psp_Prime_Bond_SGB>
49988.3063694201

> <r_psp_Prime_Angle_Covalent>
2223.41483414184

> <r_psp_Prime_Angle_SGB>
-21656.4539817387

> <r_psp_Prime_Torsion_Covalent>
1726.3763043968

> <r_psp_Prime_NB14_LJ>
4237.51623909436

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25564.8772147762

> <r_psp_Prime_NB14_SGB>
-15627.3276039282

> <r_psp_Prime_NBShort_LJ>
-7885.1401907518

> <r_psp_Prime_NBShort_Lipo>
-2174.30572743012

> <r_psp_Prime_NBShort_Elec>
-53045.7349799145

> <r_psp_Prime_NBShort_SGB>
18026.0245738491

> <r_psp_Prime_NBLong_LJ>
-414.897411300064

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.65428356474

> <r_psp_Prime_NBLong_SGB>
-1166.49113136637

> <r_psp_Prime_Self_SGB>
-34754.6672197681

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
177

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtOSF1bQ0gyXVtDQEhdKFtDSDNdKVtPSF0pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
32.862056

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,476541-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2440

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-6.76589369340553

> <r_i_glide_ligand_efficiency>
-0.294169291017632

> <r_i_glide_ligand_efficiency_sa>
-0.836578332337026

> <r_i_glide_ligand_efficiency_ln>
-1.63605444479757

> <r_i_glide_gscore>
-6.76589369340553

> <r_i_glide_evdw>
-38.3994483947754

> <r_i_glide_ecoul>
0.171879276633263

> <r_i_glide_energy>
-38.2275691181421

> <r_i_glide_einternal>
2.93630528450012

> <r_i_glide_emodel>
-50.470286243759

> <i_i_glide_confnum>
135

> <i_i_glide_posenum>
365

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
476541

> <s_rge_R1_s_m_title>
476541

> <s_rge_R1_s_m_entry_id>
18009

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.1015

> <s_rge_R1_s_m_smiles>
[*]NC[C@H](C)O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
840

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
1015

> <r_rge_R1_r_sd_MW>
75.1097

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
5

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
46.25

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.8095

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
C[C@H](O)CN

> <i_rge_R1_i_sd_canvasUID>
956

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
C[C@H](O)CN

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
d01d2159ae8f778c4aa367f542b760f9e358179fd8107e173898605a

> <i_psp_number_heavy_atoms>
23

> <r_psp_MMGBSA_dG_Bind>
-39.6862998098004

> <r_psp_MMGBSA_dG_Bind_Coulomb>
4.12131052857512

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.82900069945481

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00979969313993934

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.1106781829885

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
25.7596170490979

> <r_psp_MMGBSA_dG_Bind_vdW>
-51.2757502107047

> <r_psp_Lig_Strain_Energy>
3.34985335596858

> <r_psp_Lig_Strain_Coulomb>
-1.71845373068107

> <r_psp_Lig_Strain_Covalent>
3.82920156756821

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0294607489742729

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.494408480410755

> <r_psp_Lig_Strain_vdW>
0.774157787644986

> <r_psp_Ligand_Energy>
17.1755472815477

> <r_psp_Ligand_Coulomb>
-6.40897815911583

> <r_psp_Ligand_Covalent>
23.0021844742309

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.67041690965205

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.81683021860087

> <r_psp_Ligand_vdW>
12.0695880946855

> <r_psp_Complex_Energy>
-34117.761793262

> <r_psp_Complex_Coulomb>
-26461.2034815735

> <r_psp_Complex_Covalent>
4417.2377109951

> <r_psp_Complex_Hbond>
-550.107404776321

> <r_psp_Complex_Lipo>
-2174.30572743012

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.60899353209

> <r_psp_Complex_vdW>
-4062.52136295751

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-43.0361531657181

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
5.83976425921355

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00979969313971196

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.081217434009

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
25.2652085686896

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-52.0499079983542

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.72549129607828

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.58823694411742

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.59650714948076

> <r_i_glide_lipo>
-3.87578338123265

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.11784763551028

> <r_i_glide_erotb>
1.12192785158118

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2413

> <s_rge_R1_s_st_Chirality_1>
2_S_3_4_1_9

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   315.414

> <r_qp_dipole>
     5.392

> <r_qp_SASA>
   634.979

> <r_qp_FOSA>
   358.755

> <r_qp_FISA>
   102.989

> <r_qp_PISA>
   173.235

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1092.849

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0266061

> <r_qp_ACxDN^.5/SA>
   0.0114565

> <r_qp_glob>
   0.8080637

> <r_qp_QPpolrz>
    35.384

> <r_qp_QPlogPC16>
    10.969

> <r_qp_QPlogPoct>
    18.167

> <r_qp_QPlogPw>
    10.333

> <r_qp_QPlogPo/w>
     2.951

> <r_qp_QPlogS>
    -3.795

> <r_qp_CIQPlogS>
    -3.233

> <r_qp_QPlogHERG>
    -6.190

> <r_qp_QPPCaco>
   260.708

> <r_qp_QPlogBB>
    -0.451

> <r_qp_QPPMDCK>
   127.986

> <r_qp_QPlogKp>
    -4.294

> <r_qp_IP(eV)>
     7.412

> <r_qp_EA(eV)>
     0.232

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.355

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    87.469

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    81.660

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.00257028950126327

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,477183
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.2987   -1.7062    0.1855 C   0  0  0  0  0  0
   -2.2426   -0.7922    0.1012 C   0  0  0  0  0  0
   -0.8771   -1.1955    0.0760 C   0  0  0  0  0  0
   -0.5884   -2.5706    0.1470 C   0  0  0  0  0  0
   -1.6371   -3.4844    0.2327 C   0  0  0  0  0  0
   -2.9618   -3.0580    0.2504 C   0  0  0  0  0  0
   -0.0724   -0.0008   -0.0165 C   0  0  0  0  0  0
   -0.9606    1.0850   -0.0303 C   0  0  0  0  0  0
   -2.2433    0.5798    0.0242 N   0  0  0  0  0  0
   -0.6827    2.4973   -0.1965 C   0  0  0  0  0  0
   -1.6406    3.3218    0.2738 N   0  0  0  0  0  0
    0.3631    2.8917   -0.7142 O   0  0  0  0  0  0
   -1.6104    4.7851    0.2290 C   0  0  0  0  0  0
   -1.7196    5.4039   -1.1906 C   0  0  0  0  0  0
   -1.7370    6.9456   -1.1938 C   0  0  0  0  0  0
   -2.7800    7.5218   -0.2224 C   0  0  0  0  0  0
   -2.5747    6.9795    1.2008 C   0  0  0  0  0  0
   -2.5798    5.4389    1.2431 C   0  0  0  0  0  0
   -4.3312   -1.3890    0.2016 H   0  0  0  0  0  0
    0.4324   -2.9228    0.1392 H   0  0  0  0  0  0
   -1.4189   -4.5410    0.2870 H   0  0  0  0  0  0
   -3.7496   -3.7940    0.3176 H   0  0  0  0  0  0
   -3.0535    1.1816   -0.0003 H   0  0  0  0  0  0
   -2.4927    2.9109    0.6251 H   0  0  0  0  0  0
   -0.6186    5.0750    0.5860 H   0  0  0  0  0  0
   -0.9004    5.0587   -1.8227 H   0  0  0  0  0  0
   -2.6437    5.0567   -1.6554 H   0  0  0  0  0  0
   -0.7478    7.3174   -0.9223 H   0  0  0  0  0  0
   -1.9298    7.3109   -2.2031 H   0  0  0  0  0  0
   -2.7214    8.6108   -0.2163 H   0  0  0  0  0  0
   -3.7835    7.2710   -0.5697 H   0  0  0  0  0  0
   -1.6266    7.3484    1.5951 H   0  0  0  0  0  0
   -3.3493    7.3704    1.8615 H   0  0  0  0  0  0
   -3.5953    5.1032    1.0259 H   0  0  0  0  0  0
   -2.3467    5.1063    2.2559 H   0  0  0  0  0  0
    4.2196   -1.6413   -1.8074 N   0  0  0  0  0  0
    3.5103   -0.8070   -0.9471 C   0  0  0  0  0  0
    2.1131   -0.8316   -0.9429 C   0  0  0  0  0  0
    1.4214    0.0203   -0.0724 C   0  0  0  0  0  0
    2.1589    0.8524    0.7790 C   0  0  0  0  0  0
    3.5522    0.8200    0.7134 C   0  0  0  0  0  0
    4.2308    0.0059   -0.1345 N   0  0  0  0  0  0
    3.7195   -2.2589   -2.4299 H   0  0  0  0  0  0
    5.2289   -1.6132   -1.7976 H   0  0  0  0  0  0
    1.5740   -1.4927   -1.6065 H   0  0  0  0  0  0
    1.6641    1.5111    1.4779 H   0  0  0  0  0  0
    4.1477    1.4537    1.3538 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 42  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 38 45  1  0  0  0
 39 40  2  0  0  0
 40 41  1  0  0  0
 40 46  1  0  0  0
 41 42  2  0  0  0
 41 47  1  0  0  0
M  END
> <s_m_entry_id>
7388

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34166.8577816142

> <r_psp_Prime_Solv_GB>
-5184.57328578288

> <r_psp_Prime_Coulomb>
-26532.8063518212

> <r_psp_Prime_vdW>
-4053.18527386877

> <r_psp_Prime_Covalent>
4423.38698247723

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.02654549814

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.40077313294

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.06488382248

> <r_psp_Prime_Bond_SGB>
50010.3480223656

> <r_psp_Prime_Angle_Covalent>
2222.03196790366

> <r_psp_Prime_Angle_SGB>
-21688.463443734

> <r_psp_Prime_Torsion_Covalent>
1733.29013075109

> <r_psp_Prime_NB14_LJ>
4247.09439556117

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25474.7172178735

> <r_psp_Prime_NB14_SGB>
-15599.1460813493

> <r_psp_Prime_NBShort_LJ>
-7885.3320972852

> <r_psp_Prime_NBShort_Lipo>
-2173.02654549814

> <r_psp_Prime_NBShort_Elec>
-53025.6467414294

> <r_psp_Prime_NBShort_SGB>
18014.8142190302

> <r_psp_Prime_NBLong_LJ>
-414.947572144741

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.1231717347

> <r_psp_Prime_NBLong_SGB>
-1159.33480708093

> <r_psp_Prime_Self_SGB>
-34762.7911950144

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
312

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKFtjSF1bY0hdbjMpW2NIXWMzW05IMl0pYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
0.999999772200052

> <r_epik_Ionization_Penalty>
  0.2065

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.2065

> <r_epik_State_Penalty>
  0.1964

> <r_epik_Charging_Adjusted_Penalty>
0.196430158825606

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
37.016731

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,477183-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
574

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.44895198396028

> <r_i_glide_ligand_efficiency>
-0.337958079358411

> <r_i_glide_ligand_efficiency_sa>
-0.988195417756053

> <r_i_glide_ligand_efficiency_ln>
-2.00265481485799

> <r_i_glide_gscore>
-8.64535198396028

> <r_i_glide_evdw>
-45.6414604187012

> <r_i_glide_ecoul>
-1.28417861461639

> <r_i_glide_energy>
-46.9256390333176

> <r_i_glide_einternal>
4.52137422561646

> <r_i_glide_emodel>
-66.0235522450826

> <i_i_glide_confnum>
55

> <i_i_glide_posenum>
395

> <r_i_glide_eff_state_penalty>
0.1964

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
477183

> <s_rge_R1_s_m_title>
477183

> <s_rge_R1_s_m_entry_id>
16397

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.234

> <s_rge_R1_s_m_smiles>
[*]c1cc(N)ncc1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
161

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
234

> <r_rge_R1_r_sd_MW>
94.1145

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
38.91

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.4746

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Nc1ccccn1

> <i_rge_R1_i_sd_canvasUID>
179

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Nc1ccccn1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
0723fc93b2de3ad0c3f856670e3a6c03bc0920fb6115369f6b7dc18b

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-39.8581766903517

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-7.09754970273934

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.99244550513686

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.30316804975871

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.1944752537279

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
32.8461551807277

> <r_psp_MMGBSA_dG_Bind_vdW>
-51.101584369901

> <r_psp_Lig_Strain_Energy>
5.96539890889255

> <r_psp_Lig_Strain_Coulomb>
0.325930890216526

> <r_psp_Lig_Strain_Covalent>
6.9926463732502

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0850987676453596

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.783215392388797

> <r_psp_Lig_Strain_vdW>
-0.655061729830759

> <r_psp_Ligand_Energy>
-31.7485641900911

> <r_psp_Ligand_Coulomb>
-66.7929881754507

> <r_psp_Ligand_Covalent>
25.9880111506867

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.3074379069303

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.8676606010182

> <r_psp_Ligand_vdW>
21.2315113426214

> <r_psp_Complex_Energy>
-34166.8577816142

> <r_psp_Complex_Coulomb>
-26532.8063518212

> <r_psp_Complex_Covalent>
4423.38698247723

> <r_psp_Complex_Hbond>
-550.40077313294

> <r_psp_Complex_Lipo>
-2173.02654549814

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5184.57328578288

> <r_psp_Complex_vdW>
-4053.18527386877

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-45.8235755991918

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-7.42348059299547

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.303168049758483

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.2795740213683

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
33.6293705731177

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.4465226400748

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.59432706761407

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.3914906014211

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.44758232878231

> <r_i_glide_lipo>
-4.62679116897182

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.21844461872588

> <r_i_glide_erotb>
0.67458361686494

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1160

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   334.420

> <r_qp_dipole>
     6.968

> <r_qp_SASA>
   642.804

> <r_qp_FOSA>
   239.618

> <r_qp_FISA>
   133.270

> <r_qp_PISA>
   269.916

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1108.873

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0437864

> <r_qp_ACxDN^.5/SA>
   0.0124455

> <r_qp_glob>
   0.8060112

> <r_qp_QPpolrz>
    38.875

> <r_qp_QPlogPC16>
    12.248

> <r_qp_QPlogPoct>
    21.374

> <r_qp_QPlogPw>
    13.145

> <r_qp_QPlogPo/w>
     3.328

> <r_qp_QPlogS>
    -5.453

> <r_qp_CIQPlogS>
    -4.952

> <r_qp_QPlogHERG>
    -5.958

> <r_qp_QPPCaco>
   539.640

> <r_qp_QPlogBB>
    -0.985

> <r_qp_QPPMDCK>
   253.972

> <r_qp_QPlogKp>
    -2.737

> <r_qp_IP(eV)>
     8.111

> <r_qp_EA(eV)>
     0.577

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.440

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    95.329

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    85.426

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00215929364471594

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,477183
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.5077   -1.6696   -0.6068 C   0  0  0  0  0  0
   -2.4345   -0.7795   -0.4882 C   0  0  0  0  0  0
   -1.0967   -1.2134   -0.2593 C   0  0  0  0  0  0
   -0.8626   -2.5949   -0.1204 C   0  0  0  0  0  0
   -1.9293   -3.4841   -0.2344 C   0  0  0  0  0  0
   -3.2215   -3.0281   -0.4762 C   0  0  0  0  0  0
   -0.2677   -0.0288   -0.2168 C   0  0  0  0  0  0
   -1.1160    1.0749   -0.3536 C   0  0  0  0  0  0
   -2.3954    0.5940   -0.5466 N   0  0  0  0  0  0
   -0.7762    2.4863   -0.3733 C   0  0  0  0  0  0
   -1.8279    3.3315   -0.3621 N   0  0  0  0  0  0
    0.3966    2.8632   -0.4062 O   0  0  0  0  0  0
   -1.7509    4.7940   -0.3635 C   0  0  0  0  0  0
   -3.0626    5.4669   -0.8369 C   0  0  0  0  0  0
   -3.0089    7.0075   -0.8239 C   0  0  0  0  0  0
   -2.5324    7.5618    0.5283 C   0  0  0  0  0  0
   -1.1735    6.9638    0.9267 C   0  0  0  0  0  0
   -1.1930    5.4226    0.9418 C   0  0  0  0  0  0
   -4.5172   -1.3292   -0.7848 H   0  0  0  0  0  0
    0.1310   -2.9713    0.0728 H   0  0  0  0  0  0
   -1.7512   -4.5446   -0.1323 H   0  0  0  0  0  0
   -4.0244   -3.7460   -0.5586 H   0  0  0  0  0  0
   -3.1790    1.2121   -0.6983 H   0  0  0  0  0  0
   -2.7507    2.9416   -0.2394 H   0  0  0  0  0  0
   -1.0252    5.0567   -1.1379 H   0  0  0  0  0  0
   -3.3210    5.1248   -1.8403 H   0  0  0  0  0  0
   -3.8758    5.1569   -0.1781 H   0  0  0  0  0  0
   -2.3373    7.3517   -1.6122 H   0  0  0  0  0  0
   -3.9916    7.4143   -1.0658 H   0  0  0  0  0  0
   -2.4601    8.6490    0.4796 H   0  0  0  0  0  0
   -3.2724    7.3388    1.2986 H   0  0  0  0  0  0
   -0.4095    7.3067    0.2269 H   0  0  0  0  0  0
   -0.8756    7.3394    1.9064 H   0  0  0  0  0  0
   -1.8144    5.1025    1.7797 H   0  0  0  0  0  0
   -0.1843    5.0586    1.1408 H   0  0  0  0  0  0
    1.1003   -0.0379   -0.0309 N   0  0  0  0  0  0
    2.0586   -0.8526   -0.6546 C   0  0  0  0  0  0
    1.7735   -1.6368   -1.7836 C   0  0  0  0  0  0
    2.7969   -2.3923   -2.3590 C   0  0  0  0  0  0
    4.0789   -2.3431   -1.8109 C   0  0  0  0  0  0
    4.2944   -1.5266   -0.7007 C   0  0  0  0  0  0
    3.3102   -0.7857   -0.1301 N   0  0  0  0  0  0
    1.5268    0.6812    0.5361 H   0  0  0  0  0  0
    0.7868   -1.6586   -2.2216 H   0  0  0  0  0  0
    2.5987   -3.0054   -3.2258 H   0  0  0  0  0  0
    4.8861   -2.9181   -2.2401 H   0  0  0  0  0  0
    5.2737   -1.4547   -0.2511 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 42  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 38 44  1  0  0  0
 39 40  2  0  0  0
 39 45  1  0  0  0
 40 41  1  0  0  0
 40 46  1  0  0  0
 41 42  2  0  0  0
 41 47  1  0  0  0
M  END
> <s_m_entry_id>
7902

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34129.9477693675

> <r_psp_Prime_Solv_GB>
-5189.88752580966

> <r_psp_Prime_Coulomb>
-26490.9868185052

> <r_psp_Prime_vdW>
-4048.19138000071

> <r_psp_Prime_Covalent>
4422.04303902359

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.31785873288

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.354691355139

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.896767676274

> <r_psp_Prime_Bond_SGB>
49980.1038035099

> <r_psp_Prime_Angle_Covalent>
2228.67806325784

> <r_psp_Prime_Angle_SGB>
-21661.3718874806

> <r_psp_Prime_Torsion_Covalent>
1725.46820808947

> <r_psp_Prime_NB14_LJ>
4248.16293467936

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25532.3665409345

> <r_psp_Prime_NB14_SGB>
-15615.3715553298

> <r_psp_Prime_NBShort_LJ>
-7881.6206967356

> <r_psp_Prime_NBShort_Lipo>
-2176.31785873288

> <r_psp_Prime_NBShort_Elec>
-53041.6565274562

> <r_psp_Prime_NBShort_SGB>
18018.3510340873

> <r_psp_Prime_NBLong_LJ>
-414.733617944462

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.30316801646

> <r_psp_Prime_NBLong_SGB>
-1165.48848230144

> <r_psp_Prime_Self_SGB>
-34746.1104382951

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
826

> <i_lp_mmshare_version>
53156

> <s_epik_input>
bjFbY0hdW2NIXVtjSF1bY0hdYzFbTkhdYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0174

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0174

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
47.314565

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,477183-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
572

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.4570046242463

> <r_i_glide_ligand_efficiency>
-0.338280184969852

> <r_i_glide_ligand_efficiency_sa>
-0.989137260276473

> <r_i_glide_ligand_efficiency_ln>
-2.00456353192393

> <r_i_glide_gscore>
-8.4570046242463

> <r_i_glide_evdw>
-46.2170867919922

> <r_i_glide_ecoul>
-1.25659000873566

> <r_i_glide_energy>
-47.4736768007278

> <r_i_glide_einternal>
11.9560241699219

> <r_i_glide_emodel>
-63.1447907994161

> <i_i_glide_confnum>
117

> <i_i_glide_posenum>
327

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
477183

> <s_rge_R1_s_m_title>
477183

> <s_rge_R1_s_m_entry_id>
16395

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.234

> <s_rge_R1_s_m_smiles>
[*]Nc1ccccn1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
161

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
234

> <r_rge_R1_r_sd_MW>
94.1145

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
38.91

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.4746

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Nc1ccccn1

> <i_rge_R1_i_sd_canvasUID>
179

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Nc1ccccn1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
58350ff2358c2264bbaa7c797c4861d6242606f75120da6b6c785061

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-45.5135415443438

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.72339019829087

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.57755893880949

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.257086271957746

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.1901682257785

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
27.7518410529101

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.6722968399467

> <r_psp_Lig_Strain_Energy>
5.5507058019725

> <r_psp_Lig_Strain_Coulomb>
-1.41023834206743

> <r_psp_Lig_Strain_Covalent>
4.57775980692242

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0485648064121715

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.026694774032336

> <r_psp_Lig_Strain_vdW>
2.36131430473769

> <r_psp_Ligand_Energy>
10.8168129106098

> <r_psp_Ligand_Coulomb>
-26.3476143638941

> <r_psp_Ligand_Covalent>
27.0589542633724

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.60305816962022

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.0875864999799

> <r_psp_Ligand_vdW>
22.7961176807317

> <r_psp_Complex_Energy>
-34129.9477693675

> <r_psp_Complex_Coulomb>
-26490.9868185052

> <r_psp_Complex_Covalent>
4422.04303902359

> <r_psp_Complex_Hbond>
-550.354691355139

> <r_psp_Complex_Lipo>
-2176.31785873288

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.88752580966

> <r_psp_Complex_vdW>
-4048.19138000071

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-51.0642473462649

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.31315185626227

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.257086271957519

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.2387330321853

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
27.7785358269448

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.0336111446891

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.82054166177375

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.73081249266063

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.7880732767871

> <r_i_glide_lipo>
-4.81698774626034

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.93994686424269

> <r_i_glide_erotb>
0.843229521081175

> <r_i_glide_esite>
-0.0439566939144858

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1147

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   334.420

> <r_qp_dipole>
     6.866

> <r_qp_SASA>
   650.732

> <r_qp_FOSA>
   237.581

> <r_qp_FISA>
    89.681

> <r_qp_PISA>
   323.471

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1120.420

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0420803

> <r_qp_ACxDN^.5/SA>
   0.0065198

> <r_qp_glob>
   0.8017090

> <r_qp_QPpolrz>
    39.206

> <r_qp_QPlogPC16>
    11.979

> <r_qp_QPlogPoct>
    17.842

> <r_qp_QPlogPw>
     9.097

> <r_qp_QPlogPo/w>
     4.591

> <r_qp_QPlogS>
    -6.175

> <r_qp_CIQPlogS>
    -5.552

> <r_qp_QPlogHERG>
    -6.283

> <r_qp_QPPCaco>
  1397.841

> <r_qp_QPlogBB>
    -0.608

> <r_qp_QPPMDCK>
   710.514

> <r_qp_QPlogKp>
    -1.649

> <r_qp_IP(eV)>
     7.711

> <r_qp_EA(eV)>
     0.600

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.811

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    72.861

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00501666070012254

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,477532
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
   -3.5073   -1.6663    0.6589 C   0  0  0  0  0  0
   -2.4328   -0.7780    0.5383 C   0  0  0  0  0  0
   -1.0942   -1.2141    0.3174 C   0  0  0  0  0  0
   -0.8614   -2.5970    0.1888 C   0  0  0  0  0  0
   -1.9292   -3.4845    0.3056 C   0  0  0  0  0  0
   -3.2217   -3.0258    0.5397 C   0  0  0  0  0  0
   -0.2643   -0.0294    0.2701 C   0  0  0  0  0  0
   -1.1136    1.0749    0.3956 C   0  0  0  0  0  0
   -2.3936    0.5957    0.5872 N   0  0  0  0  0  0
   -0.7746    2.4865    0.4084 C   0  0  0  0  0  0
   -1.8266    3.3302    0.3692 N   0  0  0  0  0  0
    0.3970    2.8646    0.4592 O   0  0  0  0  0  0
   -1.7529    4.7929    0.3592 C   0  0  0  0  0  0
   -1.1625    5.4112   -0.9368 C   0  0  0  0  0  0
   -1.1510    6.9527   -0.9380 C   0  0  0  0  0  0
   -2.5229    7.5475   -0.5825 C   0  0  0  0  0  0
   -3.0318    7.0055    0.7629 C   0  0  0  0  0  0
   -3.0790    5.4651    0.7906 C   0  0  0  0  0  0
   -4.5172   -1.3237    0.8303 H   0  0  0  0  0  0
    0.1319   -2.9767    0.0011 H   0  0  0  0  0  0
   -1.7515   -4.5459    0.2117 H   0  0  0  0  0  0
   -4.0256   -3.7424    0.6249 H   0  0  0  0  0  0
   -3.1773    1.2153    0.7318 H   0  0  0  0  0  0
   -2.7449    2.9376    0.2278 H   0  0  0  0  0  0
   -1.0493    5.0651    1.1503 H   0  0  0  0  0  0
   -0.1470    5.0503   -1.1050 H   0  0  0  0  0  0
   -1.7595    5.0794   -1.7878 H   0  0  0  0  0  0
   -0.4078    7.3078   -0.2223 H   0  0  0  0  0  0
   -0.8290    7.3195   -1.9134 H   0  0  0  0  0  0
   -2.4580    8.6356   -0.5444 H   0  0  0  0  0  0
   -3.2410    7.3111   -1.3692 H   0  0  0  0  0  0
   -2.3829    7.3611    1.5648 H   0  0  0  0  0  0
   -4.0225    7.4099    0.9741 H   0  0  0  0  0  0
   -3.8724    5.1451    0.1131 H   0  0  0  0  0  0
   -3.3630    5.1320    1.7899 H   0  0  0  0  0  0
    1.1051   -0.0355    0.0915 N   0  0  0  0  0  0
    2.0550   -0.8900    0.6760 C   0  0  0  0  0  0
    3.3293   -0.9352    0.1052 C   0  0  0  0  0  0
    4.3152   -1.7512    0.6542 C   0  0  0  0  0  0
    4.0292   -2.5146    1.7835 C   0  0  0  0  0  0
    2.7682   -2.4639    2.3722 C   0  0  0  0  0  0
    1.7829   -1.6478    1.8230 C   0  0  0  0  0  0
    1.5370    0.7323   -0.4027 H   0  0  0  0  0  0
    3.5597   -0.3436   -0.7694 H   0  0  0  0  0  0
    5.2973   -1.7900    0.2067 H   0  0  0  0  0  0
    4.7941   -3.1466    2.2102 H   0  0  0  0  0  0
    2.5564   -3.0506    3.2537 H   0  0  0  0  0  0
    0.8153   -1.6043    2.3005 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 42  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 38 44  1  0  0  0
 39 40  2  0  0  0
 39 45  1  0  0  0
 40 41  1  0  0  0
 40 46  1  0  0  0
 41 42  2  0  0  0
 41 47  1  0  0  0
 42 48  1  0  0  0
M  END
> <s_m_entry_id>
8057

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34113.5797423511

> <r_psp_Prime_Solv_GB>
-5186.87528134503

> <r_psp_Prime_Coulomb>
-26475.8000691548

> <r_psp_Prime_vdW>
-4050.48855716984

> <r_psp_Prime_Covalent>
4424.04413939383

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.08024308445

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.127197003285

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.557091343948

> <r_psp_Prime_Bond_SGB>
49980.965365366

> <r_psp_Prime_Angle_Covalent>
2223.58168208058

> <r_psp_Prime_Angle_SGB>
-21657.4619684581

> <r_psp_Prime_Torsion_Covalent>
1732.9053659693

> <r_psp_Prime_NB14_LJ>
4246.56301675716

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25544.3138156392

> <r_psp_Prime_NB14_SGB>
-15621.6512135386

> <r_psp_Prime_NBShort_LJ>
-7882.24586173444

> <r_psp_Prime_NBShort_Lipo>
-2178.08024308445

> <r_psp_Prime_NBShort_Elec>
-53038.0913959224

> <r_psp_Prime_NBShort_SGB>
18021.8012179009

> <r_psp_Prime_NBLong_LJ>
-414.80571219256

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.97751112845

> <r_psp_Prime_NBLong_SGB>
-1161.88281655186

> <r_psp_Prime_Self_SGB>
-34748.6458660634

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
981

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1bY0hdYzFbTkhdYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
45.940903

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,477532-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
582

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.30214177096555

> <r_i_glide_ligand_efficiency>
-0.332085670838622

> <r_i_glide_ligand_efficiency_sa>
-0.971024391096581

> <r_i_glide_ligand_efficiency_ln>
-1.96785639483118

> <r_i_glide_gscore>
-8.30214177096555

> <r_i_glide_evdw>
-39.6240119934082

> <r_i_glide_ecoul>
-0.633990287780762

> <r_i_glide_energy>
-40.258002281189

> <r_i_glide_einternal>
4.34546089172363

> <r_i_glide_emodel>
-57.6759878918319

> <i_i_glide_confnum>
68

> <i_i_glide_posenum>
373

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
477532

> <s_rge_R1_s_m_title>
477532

> <s_rge_R1_s_m_entry_id>
16405

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.236

> <s_rge_R1_s_m_smiles>
[*]Nc1ccccc1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
163

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
236

> <r_rge_R1_r_sd_MW>
93.1265

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
26.02

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.0834

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Nc1ccccc1

> <i_rge_R1_i_sd_canvasUID>
181

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Nc1ccccc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
ba1f2cab97f45913f734aab4df40dfaaeca85ede0db2213925572567

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-43.8800911093131

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.44215381972754

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.51200260702808

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0295919201039396

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.6769208290684

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.4271481311671

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.6705752785183

> <r_psp_Lig_Strain_Energy>
7.01843327760997

> <r_psp_Lig_Strain_Coulomb>
0.464538428016962

> <r_psp_Lig_Strain_Covalent>
5.51220347514339

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0975107128448616

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.108915886700714

> <r_psp_Lig_Strain_vdW>
1.05309654830545

> <r_psp_Ligand_Energy>
25.5513894920001

> <r_psp_Ligand_Coulomb>
-12.442101392055

> <r_psp_Ligand_Covalent>
28.1256109653886

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.87868991789671

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-8.75064911360357

> <r_psp_Ligand_vdW>
20.4972189501668

> <r_psp_Complex_Energy>
-34113.5797423511

> <r_psp_Complex_Coulomb>
-26475.8000691548

> <r_psp_Complex_Covalent>
4424.04413939383

> <r_psp_Complex_Hbond>
-550.127197003285

> <r_psp_Complex_Lipo>
-2178.08024308445

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5186.87528134503

> <r_psp_Complex_vdW>
-4050.48855716984

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.8985243868738

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.90669224778321

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.00020086811400688

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0295919201037123

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.7744315419081

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.5360640178696

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.7236718268282

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.75520364437252

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.63280546655878

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.4008965731254

> <r_i_glide_lipo>
-5.03137210094046

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.04129938143478

> <r_i_glide_erotb>
0.847656266053496

> <r_i_glide_esite>
-0.000827411806280429

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1390

> <i_qp_#stars>
2

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   333.432

> <r_qp_dipole>
     5.981

> <r_qp_SASA>
   657.872

> <r_qp_FOSA>
   238.454

> <r_qp_FISA>
    65.351

> <r_qp_PISA>
   354.067

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1133.721

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.000

> <r_qp_dip^2/V>
   0.0315568

> <r_qp_ACxDN^.5/SA>
   0.0042994

> <r_qp_glob>
   0.7992720

> <r_qp_QPpolrz>
    40.030

> <r_qp_QPlogPC16>
    12.156

> <r_qp_QPlogPoct>
    17.368

> <r_qp_QPlogPw>
     8.172

> <r_qp_QPlogPo/w>
     5.271

> <r_qp_QPlogS>
    -6.612

> <r_qp_CIQPlogS>
    -5.892

> <r_qp_QPlogHERG>
    -6.469

> <r_qp_QPPCaco>
  2377.789

> <r_qp_QPlogBB>
    -0.360

> <r_qp_QPPMDCK>
  1261.679

> <r_qp_QPlogKp>
    -1.093

> <r_qp_IP(eV)>
     7.532

> <r_qp_EA(eV)>
     0.481

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     1.021

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    60.535

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0065819760394102

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,477640
                    3D
 Structure written by MMmdl.
 50 52  0  0  1  0            999 V2000
   -3.3682   -1.3994    0.0221 C   0  0  0  0  0  0
   -2.2193   -0.6005    0.0214 C   0  0  0  0  0  0
   -0.9058   -1.1505    0.0313 C   0  0  0  0  0  0
   -0.7652   -2.5493    0.0513 C   0  0  0  0  0  0
   -1.9075   -3.3473    0.0509 C   0  0  0  0  0  0
   -3.1791   -2.7814    0.0356 C   0  0  0  0  0  0
    0.0120   -0.0394    0.0239 C   0  0  0  0  0  0
   -0.7461    1.1434    0.0190 C   0  0  0  0  0  0
   -2.0725    0.7691    0.0176 N   0  0  0  0  0  0
   -0.3586    2.5404    0.0456 C   0  0  0  0  0  0
    0.9667    2.7655   -0.0125 N   0  0  0  0  0  0
   -1.2003    3.4393    0.1060 O   0  0  0  0  0  0
    1.6270    4.0705    0.0143 C   0  0  0  0  0  0
    1.5402    4.8200    1.3705 C   0  0  0  0  0  0
    2.2954    6.1640    1.3836 C   0  0  0  0  0  0
    3.7434    6.0261    0.8861 C   0  0  0  0  0  0
    3.7941    5.3817   -0.5086 C   0  0  0  0  0  0
    3.0678    4.0228   -0.5499 C   0  0  0  0  0  0
   -4.3612   -0.9744    0.0150 H   0  0  0  0  0  0
    0.2125   -3.0063    0.0707 H   0  0  0  0  0  0
   -1.8050   -4.4227    0.0643 H   0  0  0  0  0  0
   -4.0421   -3.4312    0.0368 H   0  0  0  0  0  0
   -2.8137    1.4552    0.0181 H   0  0  0  0  0  0
    1.5796    1.9640    0.0254 H   0  0  0  0  0  0
    1.0831    4.6995   -0.6954 H   0  0  0  0  0  0
    0.4991    4.9953    1.6444 H   0  0  0  0  0  0
    1.9685    4.1868    2.1490 H   0  0  0  0  0  0
    1.7648    6.8809    0.7550 H   0  0  0  0  0  0
    2.2882    6.5830    2.3907 H   0  0  0  0  0  0
    4.2225    7.0057    0.8606 H   0  0  0  0  0  0
    4.3180    5.4226    1.5906 H   0  0  0  0  0  0
    3.3391    6.0566   -1.2353 H   0  0  0  0  0  0
    4.8316    5.2568   -0.8213 H   0  0  0  0  0  0
    3.6531    3.3136    0.0383 H   0  0  0  0  0  0
    3.0594    3.6499   -1.5753 H   0  0  0  0  0  0
    1.3266   -0.4005    2.5266 C   0  0  0  0  0  0
    2.0836   -0.3195    1.1928 C   0  0  0  0  0  0
    3.3138   -0.3683    1.2341 O   0  0  0  0  0  0
    1.3944   -0.1888    0.0243 N   0  0  0  0  0  0
    2.0757   -0.0532   -1.2777 C   0  0  0  0  0  0
    2.8451   -1.2912   -1.7895 C   0  0  0  0  0  0
    2.0239   -2.4398   -1.8032 O   0  0  0  0  0  0
    0.6927   -1.2866    2.5558 H   0  0  0  0  0  0
    0.7031    0.4818    2.6735 H   0  0  0  0  0  0
    2.0237   -0.4593    3.3628 H   0  0  0  0  0  0
    1.3550    0.2333   -2.0456 H   0  0  0  0  0  0
    2.7484    0.8040   -1.2261 H   0  0  0  0  0  0
    3.2561   -1.1198   -2.7844 H   0  0  0  0  0  0
    3.6667   -1.5342   -1.1157 H   0  0  0  0  0  0
    2.5504   -3.1889   -2.0919 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  2  0  0  0
 37 39  1  0  0  0
 39 40  1  0  0  0
 40 41  1  0  0  0
 40 46  1  0  0  0
 40 47  1  0  0  0
 41 42  1  0  0  0
 41 48  1  0  0  0
 41 49  1  0  0  0
 42 50  1  0  0  0
M  END
> <s_m_entry_id>
7117

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34107.3015791645

> <r_psp_Prime_Solv_GB>
-5184.30689823514

> <r_psp_Prime_Coulomb>
-26474.9349979248

> <r_psp_Prime_vdW>
-4052.3349711723

> <r_psp_Prime_Covalent>
4424.24304862798

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.34450061563

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.370725857051

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.670587078779

> <r_psp_Prime_Bond_SGB>
49988.8301487987

> <r_psp_Prime_Angle_Covalent>
2223.20207905573

> <r_psp_Prime_Angle_SGB>
-21659.7334569591

> <r_psp_Prime_Torsion_Covalent>
1732.37038249347

> <r_psp_Prime_NB14_LJ>
4242.38750753266

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25586.5306105105

> <r_psp_Prime_NB14_SGB>
-15629.2000252745

> <r_psp_Prime_NBShort_LJ>
-7879.88228263702

> <r_psp_Prime_NBShort_Lipo>
-2173.34450061563

> <r_psp_Prime_NBShort_Elec>
-53078.4808898987

> <r_psp_Prime_NBShort_SGB>
18030.2590979184

> <r_psp_Prime_NBLong_LJ>
-414.840196067945

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.01528146346

> <r_psp_Prime_NBLong_SGB>
-1160.99332846133

> <r_psp_Prime_Self_SGB>
-34753.4693342573

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
41

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oQyg9TylbQ0gzXSlbQ0gyXVtDSDJdW09IXSljKFtuSF0yKUMoPU8pW05IXVtDSF0zW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTM=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
38.872987

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,477640-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1928

> <i_i_glide_rotatable_bonds>
8

> <r_i_docking_score>
-8.04700671584799

> <r_i_glide_ligand_efficiency>
-0.321880268633919

> <r_i_glide_ligand_efficiency_sa>
-0.941183614056452

> <r_i_glide_ligand_efficiency_ln>
-1.90738174098769

> <r_i_glide_gscore>
-8.04700671584799

> <r_i_glide_evdw>
-39.4802742004395

> <r_i_glide_ecoul>
-1.87466371059418

> <r_i_glide_energy>
-41.3549379110336

> <r_i_glide_einternal>
6.97299003601074

> <r_i_glide_emodel>
-55.7998914997267

> <i_i_glide_confnum>
16

> <i_i_glide_posenum>
322

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
477640

> <s_rge_R1_s_m_title>
477640

> <s_rge_R1_s_m_entry_id>
17592

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.828

> <s_rge_R1_s_m_smiles>
CC(=O)N([*])CCO

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
683

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
828

> <r_rge_R1_r_sd_MW>
103.1198

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
49.33

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-1.1656

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(=O)NCCO

> <i_rge_R1_i_sd_canvasUID>
769

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(=O)NCCO

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
d79eb5e88e13404b57f9a3959f78bb7cb13e319f379f927a7a18ccab

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-32.0643890039719

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-11.6038555225641

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.77116798435782

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.273120773870346

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.3114936411603

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
38.6880047413742

> <r_psp_MMGBSA_dG_Bind_vdW>
-42.3350917920188

> <r_psp_Lig_Strain_Energy>
8.54730395258625

> <r_psp_Lig_Strain_Coulomb>
-2.4236215288362

> <r_psp_Lig_Strain_Covalent>
4.77136885247196

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.050872802677977

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.843922297449126

> <r_psp_Lig_Strain_vdW>
5.30476152882333

> <r_psp_Ligand_Energy>
20.0138505732391

> <r_psp_Ligand_Coulomb>
-4.41532845926228

> <r_psp_Ligand_Covalent>
29.0653548222167

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.50837463699286

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-16.4431226139272

> <r_psp_Ligand_vdW>
13.3153214612048

> <r_psp_Complex_Energy>
-34107.3015791645

> <r_psp_Complex_Coulomb>
-26474.9349979248

> <r_psp_Complex_Covalent>
4424.24304862798

> <r_psp_Complex_Hbond>
-550.370725857051

> <r_psp_Complex_Lipo>
-2173.34450061563

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5184.30689823514

> <r_psp_Complex_vdW>
-4052.3349711723

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-40.6116929565105

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-9.18023399376762

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.00020086811400688

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.273120773870119

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.3623664438333

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
37.8440824439267

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-47.6398533208467

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.28257556015888

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.92386334023831

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-7.60022108614054

> <r_i_glide_lipo>
-4.00362786854152

> <r_i_glide_hbond>
-0.0470340592265958

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.70646251208324

> <r_i_glide_erotb>
0.965330990614471

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1796

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   343.425

> <r_qp_dipole>
     2.244

> <r_qp_SASA>
   600.640

> <r_qp_FOSA>
   338.227

> <r_qp_FISA>
   116.085

> <r_qp_PISA>
   146.328

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1104.811

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     7.200

> <r_qp_dip^2/V>
   0.0045596

> <r_qp_ACxDN^.5/SA>
   0.0207625

> <r_qp_glob>
   0.8604843

> <r_qp_QPpolrz>
    35.605

> <r_qp_QPlogPC16>
    11.051

> <r_qp_QPlogPoct>
    19.780

> <r_qp_QPlogPw>
    13.112

> <r_qp_QPlogPo/w>
     2.386

> <r_qp_QPlogS>
    -3.723

> <r_qp_CIQPlogS>
    -3.810

> <r_qp_QPlogHERG>
    -4.487

> <r_qp_QPPCaco>
   785.360

> <r_qp_QPlogBB>
    -0.843

> <r_qp_QPPMDCK>
   381.006

> <r_qp_QPlogKp>
    -2.567

> <r_qp_IP(eV)>
     8.616

> <r_qp_EA(eV)>
     0.715

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
    -0.009

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    92.731

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    94.010

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.175872014699591

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,477640
                    3D
 Structure written by MMmdl.
 50 52  0  0  1  0            999 V2000
   -1.4551    4.3822    1.8537 C   0  0  0  0  0  0
   -0.9375    3.5406    0.8628 C   0  0  0  0  0  0
   -1.0127    2.1220    0.9450 C   0  0  0  0  0  0
   -1.6325    1.5507    2.0700 C   0  0  0  0  0  0
   -2.1507    2.3846    3.0593 C   0  0  0  0  0  0
   -2.0624    3.7695    2.9498 C   0  0  0  0  0  0
   -0.3839    1.5776   -0.2327 C   0  0  0  0  0  0
    0.0391    2.6713   -0.9995 C   0  0  0  0  0  0
   -0.2875    3.8237   -0.3139 N   0  0  0  0  0  0
    0.7813    2.6743   -2.2447 C   0  0  0  0  0  0
    0.7589    3.8427   -2.9187 N   0  0  0  0  0  0
    1.3888    1.6762   -2.6349 O   0  0  0  0  0  0
    1.4143    4.1059   -4.2017 C   0  0  0  0  0  0
    0.8093    3.3495   -5.4152 C   0  0  0  0  0  0
    1.4852    3.6916   -6.7578 C   0  0  0  0  0  0
    1.5689    5.2071   -7.0000 C   0  0  0  0  0  0
    2.2769    5.9176   -5.8354 C   0  0  0  0  0  0
    1.6123    5.6164   -4.4775 C   0  0  0  0  0  0
   -1.3916    5.4580    1.7824 H   0  0  0  0  0  0
   -1.7074    0.4781    2.1728 H   0  0  0  0  0  0
   -2.6275    1.9497    3.9256 H   0  0  0  0  0  0
   -2.4739    4.3854    3.7360 H   0  0  0  0  0  0
   -0.0532    4.7391   -0.6690 H   0  0  0  0  0  0
    0.1574    4.5771   -2.5761 H   0  0  0  0  0  0
    2.4325    3.7197   -4.1054 H   0  0  0  0  0  0
    0.8609    2.2714   -5.2584 H   0  0  0  0  0  0
   -0.2483    3.6056   -5.4971 H   0  0  0  0  0  0
    2.4906    3.2679   -6.7725 H   0  0  0  0  0  0
    0.9446    3.2148   -7.5764 H   0  0  0  0  0  0
    2.0968    5.4060   -7.9335 H   0  0  0  0  0  0
    0.5645    5.6153   -7.1236 H   0  0  0  0  0  0
    3.3218    5.6049   -5.8029 H   0  0  0  0  0  0
    2.2893    6.9940   -6.0109 H   0  0  0  0  0  0
    0.6374    6.1068   -4.4694 H   0  0  0  0  0  0
    2.2017    6.0713   -3.6799 H   0  0  0  0  0  0
   -0.2502    0.0870   -0.5293 C   0  0  0  0  0  0
    0.9536   -0.5886    0.1478 C   0  0  0  0  0  0
    1.6716    0.0262    0.9398 O   0  0  0  0  0  0
    1.1563   -1.8767   -0.1803 N   0  0  0  0  0  0
    2.2441   -2.7166    0.3271 C   0  0  0  0  0  0
    3.6250   -2.4280   -0.2977 C   0  0  0  0  0  0
    3.5888   -2.5673   -1.7047 O   0  0  0  0  0  0
   -1.1534   -0.4371   -0.2142 H   0  0  0  0  0  0
   -0.1801   -0.0898   -1.6029 H   0  0  0  0  0  0
    0.5269   -2.3111   -0.8394 H   0  0  0  0  0  0
    2.3107   -2.6007    1.4107 H   0  0  0  0  0  0
    1.9836   -3.7641    0.1718 H   0  0  0  0  0  0
    3.9193   -1.3965   -0.1003 H   0  0  0  0  0  0
    4.3924   -3.0808    0.1192 H   0  0  0  0  0  0
    4.4469   -2.3219   -2.0585 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  2  0  0  0
 37 39  1  0  0  0
 39 40  1  0  0  0
 39 45  1  0  0  0
 40 41  1  0  0  0
 40 46  1  0  0  0
 40 47  1  0  0  0
 41 42  1  0  0  0
 41 48  1  0  0  0
 41 49  1  0  0  0
 42 50  1  0  0  0
M  END
> <s_m_entry_id>
7084

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34135.03683895

> <r_psp_Prime_Solv_GB>
-5188.87722678456

> <r_psp_Prime_Coulomb>
-26481.8005472132

> <r_psp_Prime_vdW>
-4057.83968157006

> <r_psp_Prime_Covalent>
4415.63565409222

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.25552106779

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.646982419065

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.825373884005

> <r_psp_Prime_Bond_SGB>
49988.6372230423

> <r_psp_Prime_Angle_Covalent>
2223.54235793112

> <r_psp_Prime_Angle_SGB>
-21659.7204005465

> <r_psp_Prime_Torsion_Covalent>
1725.26792227709

> <r_psp_Prime_NB14_LJ>
4239.50536900391

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25612.4955815204

> <r_psp_Prime_NB14_SGB>
-15633.2410545741

> <r_psp_Prime_NBShort_LJ>
-7882.30880637543

> <r_psp_Prime_NBShort_Lipo>
-2175.25552106779

> <r_psp_Prime_NBShort_Elec>
-53110.6046471181

> <r_psp_Prime_NBShort_SGB>
18033.286147475

> <r_psp_Prime_NBLong_LJ>
-415.036244198548

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.30851838444

> <r_psp_Prime_NBLong_SGB>
-1165.00691487771

> <r_psp_Prime_Self_SGB>
-34752.8322273035

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
8

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W09IXVtDSDJdW0NIMl1bTkhdQyg9TylbQ0gyXWMoYyhjMTIpW2NIXVtjSF1bY0hdW2NIXTEpYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
28.121162

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,477640-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1927

> <i_i_glide_rotatable_bonds>
9

> <r_i_docking_score>
-9.2108871562474

> <r_i_glide_ligand_efficiency>
-0.368435486249896

> <r_i_glide_ligand_efficiency_sa>
-1.07731189602587

> <r_i_glide_ligand_efficiency_ln>
-2.18325628404461

> <r_i_glide_gscore>
-9.2108871562474

> <r_i_glide_evdw>
-39.4316444396973

> <r_i_glide_ecoul>
-5.82682609558105

> <r_i_glide_energy>
-45.2584705352783

> <r_i_glide_einternal>
5.58266544342041

> <r_i_glide_emodel>
-68.3311651817659

> <i_i_glide_confnum>
188

> <i_i_glide_posenum>
132

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
477640

> <s_rge_R1_s_m_title>
477640

> <s_rge_R1_s_m_entry_id>
17591

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.828

> <s_rge_R1_s_m_smiles>
[*]CC(=O)NCCO

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
683

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
828

> <r_rge_R1_r_sd_MW>
103.1198

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
49.33

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-1.1656

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(=O)NCCO

> <i_rge_R1_i_sd_canvasUID>
769

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(=O)NCCO

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
f6df76ace67833698f2d3ad0c4d5aa24a3b7b10f295f1ea9c32b6970

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-39.8158534123577

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.01688130336333

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.41284673382233

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.54937733588406

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.9856472600254

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
30.3404854654927

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.0172797123141

> <r_psp_Lig_Strain_Energy>
11.9087055427047

> <r_psp_Lig_Strain_Coulomb>
8.42240976951258

> <r_psp_Lig_Strain_Covalent>
4.41304760193666

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.15559351069186

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-3.03684370427507

> <r_psp_Lig_Strain_vdW>
1.95449836483867

> <r_psp_Ligand_Energy>
0.0300551961783242

> <r_psp_Ligand_Coulomb>
-17.8678519668117

> <r_psp_Ligand_Covalent>
20.8162815369877

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.74524147028098

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.665931887459

> <r_psp_Ligand_vdW>
11.4927989837422

> <r_psp_Complex_Energy>
-34135.03683895

> <r_psp_Complex_Coulomb>
-26481.8005472132

> <r_psp_Complex_Covalent>
4415.63565409222

> <r_psp_Complex_Hbond>
-550.646982419065

> <r_psp_Complex_Lipo>
-2175.25552106779

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.87722678456

> <r_psp_Complex_vdW>
-4057.83968157006

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-51.7245589550148

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-13.4392910729148

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.549377335883833

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.1412407707126

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
33.3773291697698

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-47.9717780771571

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.59263413649431

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.38895120474146

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.43755044357143

> <r_i_glide_lipo>
-4.94771093450894

> <r_i_glide_hbond>
-0.32

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.3846780729024

> <r_i_glide_erotb>
1.28710798748596

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
160

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
1

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   343.425

> <r_qp_dipole>
     4.996

> <r_qp_SASA>
   678.296

> <r_qp_FOSA>
   371.870

> <r_qp_FISA>
   135.961

> <r_qp_PISA>
   170.466

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1167.102

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     6.700

> <r_qp_dip^2/V>
   0.0213823

> <r_qp_ACxDN^.5/SA>
   0.0197554

> <r_qp_glob>
   0.7903480

> <r_qp_QPpolrz>
    37.687

> <r_qp_QPlogPC16>
    12.154

> <r_qp_QPlogPoct>
    21.776

> <r_qp_QPlogPw>
    15.880

> <r_qp_QPlogPo/w>
     1.956

> <r_qp_QPlogS>
    -4.107

> <r_qp_CIQPlogS>
    -3.261

> <r_qp_QPlogHERG>
    -4.363

> <r_qp_QPPCaco>
   348.357

> <r_qp_QPlogBB>
    -1.309

> <r_qp_QPPMDCK>
   238.343

> <r_qp_QPlogKp>
    -2.753

> <r_qp_IP(eV)>
     8.269

> <r_qp_EA(eV)>
     0.298

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.287

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    83.897

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
    20.673

> <r_qp_PSA>
   109.566

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0474080899333791

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,478031
                    3D
 Structure written by MMmdl.
 53 56  0  0  1  0            999 V2000
   -3.5290   -1.3713    0.0777 C   0  0  0  0  0  0
   -2.3615   -0.6001    0.0725 C   0  0  0  0  0  0
   -1.0653   -1.1811   -0.0343 C   0  0  0  0  0  0
   -0.9578   -2.5772   -0.1432 C   0  0  0  0  0  0
   -2.1198   -3.3468   -0.1420 C   0  0  0  0  0  0
   -3.3751   -2.7538   -0.0329 C   0  0  0  0  0  0
   -0.1199   -0.1026    0.0155 C   0  0  0  0  0  0
   -0.8397    1.0940    0.0754 C   0  0  0  0  0  0
   -2.1743    0.7628    0.1626 N   0  0  0  0  0  0
   -0.3751    2.4557    0.1898 C   0  0  0  0  0  0
    0.8824    2.6505   -0.2493 N   0  0  0  0  0  0
   -1.0932    3.3477    0.6463 O   0  0  0  0  0  0
    1.6328    3.9041   -0.1803 C   0  0  0  0  0  0
    2.0906    4.2957    1.2501 C   0  0  0  0  0  0
    2.9394    5.5809    1.2995 C   0  0  0  0  0  0
    4.1098    5.5456    0.3036 C   0  0  0  0  0  0
    3.6163    5.2693   -1.1258 C   0  0  0  0  0  0
    2.7829    3.9758   -1.2145 C   0  0  0  0  0  0
   -4.5094   -0.9256    0.1614 H   0  0  0  0  0  0
    0.0096   -3.0508   -0.2234 H   0  0  0  0  0  0
   -2.0459   -4.4212   -0.2254 H   0  0  0  0  0  0
   -4.2533   -3.3826   -0.0338 H   0  0  0  0  0  0
   -2.8905    1.4682    0.2601 H   0  0  0  0  0  0
    1.4016    1.8414   -0.5595 H   0  0  0  0  0  0
    0.9462    4.6960   -0.4913 H   0  0  0  0  0  0
    1.2277    4.4133    1.9071 H   0  0  0  0  0  0
    2.6908    3.4824    1.6617 H   0  0  0  0  0  0
    2.3040    6.4404    1.0798 H   0  0  0  0  0  0
    3.3174    5.7359    2.3109 H   0  0  0  0  0  0
    4.6516    6.4917    0.3334 H   0  0  0  0  0  0
    4.8222    4.7746    0.6017 H   0  0  0  0  0  0
    3.0135    6.1113   -1.4697 H   0  0  0  0  0  0
    4.4666    5.2091   -1.8064 H   0  0  0  0  0  0
    3.4593    3.1355   -1.0511 H   0  0  0  0  0  0
    2.3874    3.8706   -2.2260 H   0  0  0  0  0  0
    1.2429   -0.2429   -0.0405 O   0  0  0  0  0  0
    1.8920   -0.1560    1.2291 C   0  0  0  0  0  0
    1.8210   -1.4854    2.0161 C   0  0  0  0  0  0
    2.5449   -1.3579    3.3732 C   0  0  0  0  0  0
    4.0007   -0.8710    3.2089 C   0  0  0  0  0  0
    4.0980    0.4101    2.3536 C   0  0  0  0  0  0
    3.3618    0.2562    1.0071 C   0  0  0  0  0  0
    1.4244    0.6298    1.8297 H   0  0  0  0  0  0
    0.7849   -1.7720    2.1979 H   0  0  0  0  0  0
    2.3011   -2.2819    1.4457 H   0  0  0  0  0  0
    2.0000   -0.6599    4.0108 H   0  0  0  0  0  0
    2.5318   -2.3165    3.8931 H   0  0  0  0  0  0
    4.4475   -0.6981    4.1885 H   0  0  0  0  0  0
    4.5923   -1.6597    2.7413 H   0  0  0  0  0  0
    3.6736    1.2499    2.9065 H   0  0  0  0  0  0
    5.1447    0.6611    2.1785 H   0  0  0  0  0  0
    3.8789   -0.5043    0.4197 H   0  0  0  0  0  0
    3.4150    1.1996    0.4638 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 37 43  1  0  0  0
 38 39  1  0  0  0
 38 44  1  0  0  0
 38 45  1  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
M  END
> <s_m_entry_id>
7890

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34115.6144562319

> <r_psp_Prime_Solv_GB>
-5188.50822192705

> <r_psp_Prime_Coulomb>
-26469.0803929457

> <r_psp_Prime_vdW>
-4051.48815010572

> <r_psp_Prime_Covalent>
4419.39359518516

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.54609073387

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.132661717197

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.555337291295

> <r_psp_Prime_Bond_SGB>
49969.6342487386

> <r_psp_Prime_Angle_Covalent>
2225.43026896658

> <r_psp_Prime_Angle_SGB>
-21653.6258330155

> <r_psp_Prime_Torsion_Covalent>
1726.40798892728

> <r_psp_Prime_NB14_LJ>
4241.7985802547

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25556.8034019602

> <r_psp_Prime_NB14_SGB>
-15619.5468406559

> <r_psp_Prime_NBShort_LJ>
-7878.72091841996

> <r_psp_Prime_NBShort_Lipo>
-2179.54609073387

> <r_psp_Prime_NBShort_Elec>
-53042.8532505325

> <r_psp_Prime_NBShort_SGB>
18018.9522366925

> <r_psp_Prime_NBLong_LJ>
-414.565811940463

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.96945562658

> <r_psp_Prime_NBLong_SGB>
-1164.1553066797

> <r_psp_Prime_Self_SGB>
-34739.7667270071

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
814

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIMl0xW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0hdMU9jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.964449

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,478031-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
586

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.42717068258252

> <r_i_glide_ligand_efficiency>
-0.337086827303301

> <r_i_glide_ligand_efficiency_sa>
-0.98564786129519

> <r_i_glide_ligand_efficiency_ln>
-1.99749199369853

> <r_i_glide_gscore>
-8.42717068258252

> <r_i_glide_evdw>
-43.5445213317871

> <r_i_glide_ecoul>
-1.02404010295868

> <r_i_glide_energy>
-44.5685614347458

> <r_i_glide_einternal>
5.67204666137695

> <r_i_glide_emodel>
-65.3949393030363

> <i_i_glide_confnum>
267

> <i_i_glide_posenum>
133

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
478031

> <s_rge_R1_s_m_title>
478031

> <s_rge_R1_s_m_entry_id>
16409

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.237

> <s_rge_R1_s_m_smiles>
[*]OC1CCCCC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
164

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
237

> <r_rge_R1_r_sd_MW>
100.1589

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.5003

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OC1CCCCC1

> <i_rge_R1_i_sd_canvasUID>
182

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OC1CCCCC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
c569136c682d1a6f4a7efd9296d6179525782e45240f0ef1fbfab611

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-43.5810515689955

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.37201841469869

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.78345329504918

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0350566340160867

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.7618710245374

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
27.7692846757591

> <r_psp_MMGBSA_dG_Bind_vdW>
-40.9648434664637

> <r_psp_Lig_Strain_Energy>
5.62513413991564

> <r_psp_Lig_Strain_Coulomb>
0.0263585901059393

> <r_psp_Lig_Strain_Covalent>
1.78365416316192

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.173606691401265

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.00103660564307

> <r_psp_Lig_Strain_vdW>
4.64255130088955

> <r_psp_Ligand_Energy>
23.2176360708993

> <r_psp_Ligand_Coulomb>
-4.7925605879566

> <r_psp_Ligand_Covalent>
27.2036160687017

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.25958737185646

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.72572624022062

> <r_psp_Ligand_vdW>
12.7918942022313

> <r_psp_Complex_Energy>
-34115.6144562319

> <r_psp_Complex_Coulomb>
-26469.0803929457

> <r_psp_Complex_Covalent>
4419.39359518516

> <r_psp_Complex_Hbond>
-550.132661717197

> <r_psp_Complex_Lipo>
-2179.54609073387

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.50822192705

> <r_psp_Complex_vdW>
-4051.48815010572

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.2061857088629

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.3983770048435

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0350566340158593

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.9354777159338

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.770321281404

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-45.6073947673581

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.74324206275982

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.61486309413973

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.3300152405782

> <r_i_glide_lipo>
-5.0776305146995

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.83560129070966

> <r_i_glide_erotb>
0.816893204859796

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1198

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   340.464

> <r_qp_dipole>
     2.505

> <r_qp_SASA>
   606.834

> <r_qp_FOSA>
   375.686

> <r_qp_FISA>
    60.763

> <r_qp_PISA>
   170.385

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1121.819

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0055916

> <r_qp_ACxDN^.5/SA>
   0.0075741

> <r_qp_glob>
   0.8604194

> <r_qp_QPpolrz>
    37.800

> <r_qp_QPlogPC16>
    10.760

> <r_qp_QPlogPoct>
    16.813

> <r_qp_QPlogPw>
     8.000

> <r_qp_QPlogPo/w>
     4.546

> <r_qp_QPlogS>
    -5.318

> <r_qp_CIQPlogS>
    -5.196

> <r_qp_QPlogHERG>
    -4.603

> <r_qp_QPPCaco>
  2628.344

> <r_qp_QPlogBB>
    -0.225

> <r_qp_QPPMDCK>
  1405.972

> <r_qp_QPlogKp>
    -1.655

> <r_qp_IP(eV)>
     8.396

> <r_qp_EA(eV)>
     0.510

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.794

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    55.509

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
12

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0362451183809287

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,478540
                    3D
 Structure written by MMmdl.
 55 57  0  0  1  0            999 V2000
    1.7135   -2.8788    5.0118 C   0  0  0  0  0  0
    1.5149   -2.8639    3.6268 C   0  0  0  0  0  0
    2.1111   -1.8919    2.7761 C   0  0  0  0  0  0
    2.9329   -0.9108    3.3583 C   0  0  0  0  0  0
    3.1345   -0.9215    4.7374 C   0  0  0  0  0  0
    2.5363   -1.8859    5.5433 C   0  0  0  0  0  0
    1.6905   -2.1690    1.4254 C   0  0  0  0  0  0
    0.8701   -3.3048    1.4888 C   0  0  0  0  0  0
    0.7728   -3.6838    2.8125 N   0  0  0  0  0  0
    0.1406   -3.9663    0.4235 C   0  0  0  0  0  0
   -0.3058   -5.2047    0.7196 N   0  0  0  0  0  0
   -0.0389   -3.4268   -0.6687 O   0  0  0  0  0  0
   -1.0812   -6.0715   -0.1707 C   0  0  0  0  0  0
   -1.0433   -7.5605    0.2511 C   0  0  0  0  0  0
   -1.8710   -8.4852   -0.6633 C   0  0  0  0  0  0
   -3.3087   -7.9768   -0.8564 C   0  0  0  0  0  0
   -3.3212   -6.5341   -1.3860 C   0  0  0  0  0  0
   -2.5172   -5.5735   -0.4879 C   0  0  0  0  0  0
    1.2541   -3.6205    5.6488 H   0  0  0  0  0  0
    3.4043   -0.1538    2.7490 H   0  0  0  0  0  0
    3.7646   -0.1689    5.1884 H   0  0  0  0  0  0
    2.7138   -1.8636    6.6086 H   0  0  0  0  0  0
    0.2107   -4.4708    3.1017 H   0  0  0  0  0  0
   -0.1681   -5.5504    1.6577 H   0  0  0  0  0  0
   -0.5601   -6.0559   -1.1316 H   0  0  0  0  0  0
   -0.0126   -7.9170    0.2848 H   0  0  0  0  0  0
   -1.4421   -7.6500    1.2630 H   0  0  0  0  0  0
   -1.3822   -8.5630   -1.6357 H   0  0  0  0  0  0
   -1.8871   -9.4951   -0.2517 H   0  0  0  0  0  0
   -3.8450   -8.6307   -1.5452 H   0  0  0  0  0  0
   -3.8463   -8.0246    0.0918 H   0  0  0  0  0  0
   -2.9053   -6.5165   -2.3947 H   0  0  0  0  0  0
   -4.3492   -6.1816   -1.4778 H   0  0  0  0  0  0
   -3.0628   -5.4545    0.4495 H   0  0  0  0  0  0
   -2.4866   -4.5909   -0.9608 H   0  0  0  0  0  0
   -2.4075    0.9670   -0.5550 C   0  0  0  0  0  0
   -0.9349    1.2312   -0.1914 C   0  0  0  0  0  0
   -0.8360    2.0780    1.0927 C   0  0  0  0  0  0
   -0.1448   -0.0995   -0.0990 C   0  0  0  0  0  0
    1.3801    0.0243    0.1482 C   0  0  1  0  0  0
    2.1034   -1.3403    0.2154 C   0  0  0  0  0  0
    1.9717    0.7863   -0.8871 O   0  0  0  0  0  0
   -2.9112    0.3868    0.2194 H   0  0  0  0  0  0
   -2.4915    0.4130   -1.4906 H   0  0  0  0  0  0
   -2.9585    1.8998   -0.6808 H   0  0  0  0  0  0
   -0.5103    1.8218   -1.0046 H   0  0  0  0  0  0
   -1.1973    1.5276    1.9623 H   0  0  0  0  0  0
   -1.4277    2.9905    1.0094 H   0  0  0  0  0  0
    0.1896    2.3860    1.2949 H   0  0  0  0  0  0
   -0.5846   -0.7061    0.6941 H   0  0  0  0  0  0
   -0.3021   -0.6632   -1.0204 H   0  0  0  0  0  0
    1.5571    0.5566    1.0830 H   0  0  0  0  0  0
    3.1815   -1.1760    0.2574 H   0  0  0  0  0  0
    1.9443   -1.8835   -0.7155 H   0  0  0  0  0  0
    1.8358    0.3249   -1.7179 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 46  1  0  0  0
 38 47  1  0  0  0
 38 48  1  0  0  0
 38 49  1  0  0  0
 39 40  1  0  0  0
 39 50  1  0  0  0
 39 51  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 52  1  0  0  0
 41 53  1  0  0  0
 41 54  1  0  0  0
 42 55  1  0  0  0
M  END
> <s_m_entry_id>
7825

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34112.2105152322

> <r_psp_Prime_Solv_GB>
-5194.54871595504

> <r_psp_Prime_Coulomb>
-26472.3634363568

> <r_psp_Prime_vdW>
-4045.03670749717

> <r_psp_Prime_Covalent>
4427.20540760375

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2180.58365392934

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.630875110004

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.444457409668

> <r_psp_Prime_Bond_SGB>
49971.4764729267

> <r_psp_Prime_Angle_Covalent>
2229.75781723074

> <r_psp_Prime_Angle_SGB>
-21655.6244876685

> <r_psp_Prime_Torsion_Covalent>
1729.00313296335

> <r_psp_Prime_NB14_LJ>
4241.38482375102

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25548.8726803136

> <r_psp_Prime_NB14_SGB>
-15617.9457639996

> <r_psp_Prime_NBShort_LJ>
-7870.97912953874

> <r_psp_Prime_NBShort_Lipo>
-2180.58365392934

> <r_psp_Prime_NBShort_Elec>
-53040.647061494

> <r_psp_Prime_NBShort_SGB>
18015.1594249292

> <r_psp_Prime_NBLong_LJ>
-415.442401709451

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.41094482365

> <r_psp_Prime_NBLong_SGB>
-1166.73509382553

> <r_psp_Prime_Self_SGB>
-34740.8792683173

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
749

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NAQEhdKFtPSF0pW0NIMl1bQ0hdKFtDSDNdKVtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
32.012568

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,478540-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1935

> <i_i_glide_rotatable_bonds>
8

> <r_i_docking_score>
-7.92092095200505

> <r_i_glide_ligand_efficiency>
-0.316836838080202

> <r_i_glide_ligand_efficiency_sa>
-0.926436533671761

> <r_i_glide_ligand_efficiency_ln>
-1.87749563647148

> <r_i_glide_gscore>
-7.92092095200505

> <r_i_glide_evdw>
-36.0922393798828

> <r_i_glide_ecoul>
-0.959647357463837

> <r_i_glide_energy>
-37.0518867373466

> <r_i_glide_einternal>
2.58720993995667

> <r_i_glide_emodel>
-44.277781439497

> <i_i_glide_confnum>
189

> <i_i_glide_posenum>
384

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
478540

> <s_rge_R1_s_m_title>
478540

> <s_rge_R1_s_m_entry_id>
17595

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.829

> <s_rge_R1_s_m_smiles>
[*]C[C@H](O)CC(C)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
684

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
829

> <r_rge_R1_r_sd_MW>
102.1748

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.6

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(C)C[C@H](C)O

> <i_rge_R1_i_sd_canvasUID>
770

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(C)C[C@H](C)O

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
ba535bf2208864d4999bccfe6cc2aba626b3162cf296a5940e91f22b

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-24.4466002044355

> <r_psp_MMGBSA_dG_Bind_Coulomb>
1.80397179226929

> <r_psp_MMGBSA_dG_Bind_Covalent>
13.1615596479223

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.533270026823061

> <r_psp_MMGBSA_dG_Bind_Lipo>
-27.7654025236952

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
22.0623739320308

> <r_psp_MMGBSA_dG_Bind_vdW>
-33.1758330260436

> <r_psp_Lig_Strain_Energy>
17.9938296524913

> <r_psp_Lig_Strain_Coulomb>
-1.6944477515457

> <r_psp_Lig_Strain_Covalent>
13.1617605160352

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.279329091253194

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.294798790609917

> <r_psp_Lig_Strain_vdW>
6.51104718864522

> <r_psp_Ligand_Energy>
7.48712570604388

> <r_psp_Ligand_Coulomb>
-15.251594206084

> <r_psp_Ligand_Covalent>
23.6373221344187

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.29361906816875

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.0593095244837

> <r_psp_Ligand_vdW>
11.4543263703616

> <r_psp_Complex_Energy>
-34112.2105152322

> <r_psp_Complex_Coulomb>
-26472.3634363568

> <r_psp_Complex_Covalent>
4427.20540760375

> <r_psp_Complex_Hbond>
-550.630875110004

> <r_psp_Complex_Lipo>
-2180.58365392934

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5194.54871595504

> <r_psp_Complex_vdW>
-4045.03670749717

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-42.440429856877

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
3.49841954377189

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.533270026822834

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-27.486073432437

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
21.7675751414226

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-39.6868802146932

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-0.977864008177421

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.46679601226613

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-5.79457685394171

> <r_i_glide_lipo>
-4.56774727080564

> <r_i_glide_hbond>
-0.249421204371458

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.12525541561699

> <r_i_glide_erotb>
0.970062011402747

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1940

> <s_rge_R1_s_st_Chirality_1>
5_S_7_4_6_17

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   342.480

> <r_qp_dipole>
     7.388

> <r_qp_SASA>
   688.241

> <r_qp_FOSA>
   440.158

> <r_qp_FISA>
    81.439

> <r_qp_PISA>
   166.644

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1210.996

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0450729

> <r_qp_ACxDN^.5/SA>
   0.0105699

> <r_qp_glob>
   0.7983372

> <r_qp_QPpolrz>
    39.407

> <r_qp_QPlogPC16>
    11.928

> <r_qp_QPlogPoct>
    19.668

> <r_qp_QPlogPw>
    10.050

> <r_qp_QPlogPo/w>
     4.351

> <r_qp_QPlogS>
    -5.772

> <r_qp_CIQPlogS>
    -4.811

> <r_qp_QPlogHERG>
    -5.590

> <r_qp_QPPCaco>
  1673.464

> <r_qp_QPlogBB>
    -0.710

> <r_qp_QPPMDCK>
   863.083

> <r_qp_QPlogKp>
    -1.761

> <r_qp_IP(eV)>
     8.446

> <r_qp_EA(eV)>
     0.482

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.617

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    68.513

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0100210801135609

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,478540
                    3D
 Structure written by MMmdl.
 55 57  0  0  1  0            999 V2000
   -0.4111   -4.5357   -2.9142 C   0  0  0  0  0  0
    0.5127   -3.5801   -2.4768 C   0  0  0  0  0  0
    0.4242   -2.9652   -1.1952 C   0  0  0  0  0  0
   -0.6266   -3.3360   -0.3399 C   0  0  0  0  0  0
   -1.5455   -4.2909   -0.7721 C   0  0  0  0  0  0
   -1.4370   -4.8751   -2.0316 C   0  0  0  0  0  0
    1.5136   -2.0342   -1.1033 C   0  0  0  0  0  0
    2.2750   -2.1532   -2.2691 C   0  0  0  0  0  0
    1.6203   -3.0407   -3.0948 N   0  0  0  0  0  0
    3.4479   -1.4295   -2.6971 C   0  0  0  0  0  0
    4.1639   -0.8889   -1.6936 N   0  0  0  0  0  0
    3.7573   -1.3474   -3.8876 O   0  0  0  0  0  0
    5.3687   -0.0722   -1.8416 C   0  0  0  0  0  0
    5.1211    1.3438   -2.4263 C   0  0  0  0  0  0
    6.3948    2.2070   -2.5182 C   0  0  0  0  0  0
    7.1675    2.2517   -1.1904 C   0  0  0  0  0  0
    7.4975    0.8367   -0.6886 C   0  0  0  0  0  0
    6.2395   -0.0447   -0.5623 C   0  0  0  0  0  0
   -0.3395   -4.9977   -3.8878 H   0  0  0  0  0  0
   -0.7269   -2.8874    0.6374 H   0  0  0  0  0  0
   -2.3566   -4.5813   -0.1206 H   0  0  0  0  0  0
   -2.1677   -5.6115   -2.3332 H   0  0  0  0  0  0
    1.9630   -3.2552   -4.0203 H   0  0  0  0  0  0
    3.7920   -0.9624   -0.7573 H   0  0  0  0  0  0
    5.9962   -0.5811   -2.5779 H   0  0  0  0  0  0
    4.6673    1.2736   -3.4159 H   0  0  0  0  0  0
    4.4060    1.8663   -1.7888 H   0  0  0  0  0  0
    7.0434    1.8094   -3.3005 H   0  0  0  0  0  0
    6.1336    3.2194   -2.8286 H   0  0  0  0  0  0
    8.0865    2.8259   -1.3146 H   0  0  0  0  0  0
    6.5766    2.7783   -0.4393 H   0  0  0  0  0  0
    8.2023    0.3642   -1.3749 H   0  0  0  0  0  0
    8.0062    0.8948    0.2744 H   0  0  0  0  0  0
    5.6421    0.3459    0.2630 H   0  0  0  0  0  0
    6.5352   -1.0579   -0.2853 H   0  0  0  0  0  0
   -2.3213    1.6169    0.1853 C   0  0  0  0  0  0
   -0.8054    1.6572   -0.0821 C   0  0  0  0  0  0
   -0.5063    2.3573   -1.4224 C   0  0  0  0  0  0
   -0.1961    0.2352    0.0036 C   0  0  0  0  0  0
    1.3411    0.1289   -0.1824 C   0  0  1  0  0  0
    2.1388    0.9466    0.8471 C   0  0  0  0  0  0
    1.7742   -1.2254   -0.0265 O   0  0  0  0  0  0
   -2.8447    1.0283   -0.5694 H   0  0  0  0  0  0
   -2.7522    2.6189    0.1810 H   0  0  0  0  0  0
   -2.5395    1.1757    1.1587 H   0  0  0  0  0  0
   -0.3668    2.2647    0.7103 H   0  0  0  0  0  0
   -0.8705    1.7724   -2.2679 H   0  0  0  0  0  0
    0.5627    2.5162   -1.5640 H   0  0  0  0  0  0
   -0.9799    3.3386   -1.4702 H   0  0  0  0  0  0
   -0.4591   -0.2084    0.9653 H   0  0  0  0  0  0
   -0.6855   -0.3841   -0.7487 H   0  0  0  0  0  0
    1.6167    0.4907   -1.1752 H   0  0  0  0  0  0
    1.9416    2.0144    0.7540 H   0  0  0  0  0  0
    3.2111    0.8077    0.7079 H   0  0  0  0  0  0
    1.8957    0.6474    1.8671 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 46  1  0  0  0
 38 47  1  0  0  0
 38 48  1  0  0  0
 38 49  1  0  0  0
 39 40  1  0  0  0
 39 50  1  0  0  0
 39 51  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 52  1  0  0  0
 41 53  1  0  0  0
 41 54  1  0  0  0
 41 55  1  0  0  0
M  END
> <s_m_entry_id>
8000

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34119.9410541106

> <r_psp_Prime_Solv_GB>
-5186.90940992653

> <r_psp_Prime_Coulomb>
-26482.3727383119

> <r_psp_Prime_vdW>
-4054.34208337172

> <r_psp_Prime_Covalent>
4427.63385309223

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.60053652185

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.097605083181

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.333095983664

> <r_psp_Prime_Bond_SGB>
49960.9511131163

> <r_psp_Prime_Angle_Covalent>
2229.49284333317

> <r_psp_Prime_Angle_SGB>
-21654.0048035712

> <r_psp_Prime_Torsion_Covalent>
1729.8079137754

> <r_psp_Prime_NB14_LJ>
4240.97328800324

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25530.9505220885

> <r_psp_Prime_NB14_SGB>
-15607.6683100826

> <r_psp_Prime_NBShort_LJ>
-7879.90055266799

> <r_psp_Prime_NBShort_Lipo>
-2177.60053652185

> <r_psp_Prime_NBShort_Elec>
-53030.9496340639

> <r_psp_Prime_NBShort_SGB>
18007.862468477

> <r_psp_Prime_NBLong_LJ>
-415.414818706962

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.62637366347

> <r_psp_Prime_NBLong_SGB>
-1161.21576223883

> <r_psp_Prime_Self_SGB>
-34732.8341156272

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
924

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE9bQ0BIXShbQ0gzXSlbQ0gyXVtDSF0oW0NIM10pW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
32.025049

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,478540-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1936

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.94125795197856

> <r_i_glide_ligand_efficiency>
-0.317650318079142

> <r_i_glide_ligand_efficiency_sa>
-0.928815163615791

> <r_i_glide_ligand_efficiency_ln>
-1.88231611491591

> <r_i_glide_gscore>
-7.94125795197856

> <r_i_glide_evdw>
-38.8951225280762

> <r_i_glide_ecoul>
-1.24118304252625

> <r_i_glide_energy>
-40.1363055706024

> <r_i_glide_einternal>
6.78234052658081

> <r_i_glide_emodel>
-55.1340311289004

> <i_i_glide_confnum>
200

> <i_i_glide_posenum>
204

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
478540

> <s_rge_R1_s_m_title>
478540

> <s_rge_R1_s_m_entry_id>
17596

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.829

> <s_rge_R1_s_m_smiles>
[*]O[C@@H](C)CC(C)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
684

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
829

> <r_rge_R1_r_sd_MW>
102.1748

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.6

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(C)C[C@H](C)O

> <i_rge_R1_i_sd_canvasUID>
770

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(C)C[C@H](C)O

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
c4647b2958116e11aa7f00aad2bbedcaeb8a47b29ab615f547054d91

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-34.3434713849347

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.98944424297224

> <r_psp_MMGBSA_dG_Bind_Covalent>
10.8744396181319

> <r_psp_MMGBSA_dG_Bind_Hbond>
-2.27373675443232e-013

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.901262430009

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
29.0458952455128

> <r_psp_MMGBSA_dG_Bind_vdW>
-43.3730995755072

> <r_psp_Lig_Strain_Energy>
14.0634624693457

> <r_psp_Lig_Strain_Coulomb>
-1.12297189788766

> <r_psp_Lig_Strain_Covalent>
10.8746404862441

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.182102061779959

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.19512304669361

> <r_psp_Lig_Strain_vdW>
4.324814865903

> <r_psp_Ligand_Energy>
9.65345800817664

> <r_psp_Ligand_Coulomb>
-17.4674801259723

> <r_psp_Ligand_Covalent>
26.3528876526864

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.17464175436535

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.40352480945393

> <r_psp_Ligand_vdW>
12.3462170452818

> <r_psp_Complex_Energy>
-34119.9410541106

> <r_psp_Complex_Coulomb>
-26482.3727383119

> <r_psp_Complex_Covalent>
4427.63385309223

> <r_psp_Complex_Hbond>
-550.097605083181

> <r_psp_Complex_Lipo>
-2177.60053652185

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5186.90940992653

> <r_psp_Complex_vdW>
-4054.34208337172

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.4069338542249

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.86647234512566

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.0833644917839

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
29.2410182922076

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-47.6979144414149

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.37373885539739

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.06060828309608

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.14043190901632

> <r_i_glide_lipo>
-4.9035539194838

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.87683246111477

> <r_i_glide_erotb>
0.970062011402747

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1920

> <s_rge_R1_s_st_Chirality_1>
5_S_7_4_6_17

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   342.480

> <r_qp_dipole>
     2.487

> <r_qp_SASA>
   639.621

> <r_qp_FOSA>
   411.437

> <r_qp_FISA>
    60.139

> <r_qp_PISA>
   168.045

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1177.801

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0052494

> <r_qp_ACxDN^.5/SA>
   0.0071858

> <r_qp_glob>
   0.8432509

> <r_qp_QPpolrz>
    38.734

> <r_qp_QPlogPC16>
    11.227

> <r_qp_QPlogPoct>
    17.020

> <r_qp_QPlogPw>
     7.618

> <r_qp_QPlogPo/w>
     4.896

> <r_qp_QPlogS>
    -5.575

> <r_qp_CIQPlogS>
    -5.266

> <r_qp_QPlogHERG>
    -4.870

> <r_qp_QPPCaco>
  2664.394

> <r_qp_QPlogBB>
    -0.362

> <r_qp_QPPMDCK>
  1426.828

> <r_qp_QPlogKp>
    -1.460

> <r_qp_IP(eV)>
     8.393

> <r_qp_EA(eV)>
     0.505

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.855

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    55.420

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0316359998286205

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,478540
                    3D
 Structure written by MMmdl.
 55 57  0  0  1  0            999 V2000
   -1.6932    4.6488   -1.6911 C   0  0  0  0  0  0
   -1.3261    3.6251   -0.8104 C   0  0  0  0  0  0
   -0.8807    2.3500   -1.2581 C   0  0  0  0  0  0
   -0.8098    2.1174   -2.6429 C   0  0  0  0  0  0
   -1.1766    3.1329   -3.5244 C   0  0  0  0  0  0
   -1.6084    4.3701   -3.0550 C   0  0  0  0  0  0
   -0.5895    1.5510   -0.0940 C   0  0  0  0  0  0
   -0.8631    2.3547    1.0214 C   0  0  0  0  0  0
   -1.2989    3.5817    0.5622 N   0  0  0  0  0  0
   -0.7298    2.0283    2.4307 C   0  0  0  0  0  0
   -1.0725    3.0138    3.2858 N   0  0  0  0  0  0
   -0.3180    0.9282    2.8019 O   0  0  0  0  0  0
   -1.0434    2.9277    4.7472 C   0  0  0  0  0  0
   -0.9923    4.3153    5.4316 C   0  0  0  0  0  0
   -0.9920    4.2474    6.9716 C   0  0  0  0  0  0
   -2.1376    3.3790    7.5156 C   0  0  0  0  0  0
   -2.1022    1.9677    6.9076 C   0  0  0  0  0  0
   -2.1171    1.9930    5.3665 C   0  0  0  0  0  0
   -2.0285    5.6142   -1.3412 H   0  0  0  0  0  0
   -0.4746    1.1650   -3.0260 H   0  0  0  0  0  0
   -1.1245    2.9577   -4.5890 H   0  0  0  0  0  0
   -1.8842    5.1346   -3.7667 H   0  0  0  0  0  0
   -1.5537    4.3272    1.1932 H   0  0  0  0  0  0
   -1.4765    3.8565    2.9053 H   0  0  0  0  0  0
   -0.0849    2.4703    5.0063 H   0  0  0  0  0  0
   -0.1138    4.8689    5.0961 H   0  0  0  0  0  0
   -1.8665    4.8919    5.1247 H   0  0  0  0  0  0
   -0.0380    3.8437    7.3148 H   0  0  0  0  0  0
   -1.0609    5.2539    7.3862 H   0  0  0  0  0  0
   -2.0737    3.3172    8.6028 H   0  0  0  0  0  0
   -3.0953    3.8513    7.2918 H   0  0  0  0  0  0
   -1.2051    1.4497    7.2502 H   0  0  0  0  0  0
   -2.9471    1.3843    7.2759 H   0  0  0  0  0  0
   -3.1038    2.3313    5.0466 H   0  0  0  0  0  0
   -1.9977    0.9745    4.9945 H   0  0  0  0  0  0
   -0.0788    0.1167   -0.1327 C   0  0  0  0  0  0
    1.4561   -0.0011    0.0615 C   0  0  2  0  0  0
    2.2394    0.7227   -1.0542 C   0  0  0  0  0  0
    1.9330   -1.4735    0.1841 C   0  0  0  0  0  0
    1.3869   -2.2767    1.3903 C   0  0  1  0  0  0
    1.9737   -3.6954    1.4604 C   0  0  0  0  0  0
    1.6824   -1.6149    2.6049 O   0  0  0  0  0  0
   -0.5993   -0.4662    0.6252 H   0  0  0  0  0  0
   -0.3591   -0.3614   -1.0722 H   0  0  0  0  0  0
    1.7128    0.5025    0.9945 H   0  0  0  0  0  0
    2.0170    0.3016   -2.0354 H   0  0  0  0  0  0
    3.3158    0.6450   -0.8974 H   0  0  0  0  0  0
    2.0024    1.7863   -1.0880 H   0  0  0  0  0  0
    1.6809   -2.0032   -0.7361 H   0  0  0  0  0  0
    3.0235   -1.4811    0.2368 H   0  0  0  0  0  0
    0.3035   -2.3692    1.3167 H   0  0  0  0  0  0
    1.7385   -4.2607    0.5580 H   0  0  0  0  0  0
    1.5699   -4.2510    2.3079 H   0  0  0  0  0  0
    3.0598   -3.6763    1.5622 H   0  0  0  0  0  0
    1.2726   -0.7460    2.5852 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 45  1  0  0  0
 38 46  1  0  0  0
 38 47  1  0  0  0
 38 48  1  0  0  0
 39 40  1  0  0  0
 39 49  1  0  0  0
 39 50  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 51  1  0  0  0
 41 52  1  0  0  0
 41 53  1  0  0  0
 41 54  1  0  0  0
 42 55  1  0  0  0
M  END
> <s_m_entry_id>
7841

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34137.7595250765

> <r_psp_Prime_Solv_GB>
-5188.23371597073

> <r_psp_Prime_Coulomb>
-26491.7722796099

> <r_psp_Prime_vdW>
-4053.40784198165

> <r_psp_Prime_Covalent>
4421.53451448272

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.96984244681

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.65782556256

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.974543875162

> <r_psp_Prime_Bond_SGB>
49969.9910927204

> <r_psp_Prime_Angle_Covalent>
2225.26162888792

> <r_psp_Prime_Angle_SGB>
-21655.3086522519

> <r_psp_Prime_Torsion_Covalent>
1728.29834171964

> <r_psp_Prime_NB14_LJ>
4241.16164790007

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25540.7593130085

> <r_psp_Prime_NB14_SGB>
-15612.7540243879

> <r_psp_Prime_NBShort_LJ>
-7879.64686756759

> <r_psp_Prime_NBShort_Lipo>
-2178.96984244681

> <r_psp_Prime_NBShort_Elec>
-53053.3045326019

> <r_psp_Prime_NBShort_SGB>
18014.1301654603

> <r_psp_Prime_NBLong_LJ>
-414.922622314125

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1020.7729399835

> <r_psp_Prime_NBLong_SGB>
-1164.15830589871

> <r_psp_Prime_Self_SGB>
-34740.1339916129

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
765

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NASF0oW0NIM10pW0NIMl1bQ0BASF0oW0NIM10pW09IXSljKFtuSF0yKUMoPU8pW05IXVtDSF0zW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTM=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
31.124495

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,478540-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1933

> <i_i_glide_rotatable_bonds>
8

> <r_i_docking_score>
-8.44280403166418

> <r_i_glide_ligand_efficiency>
-0.337712161266567

> <r_i_glide_ligand_efficiency_sa>
-0.987476348894125

> <r_i_glide_ligand_efficiency_ln>
-2.00119756592455

> <r_i_glide_gscore>
-8.44280403166418

> <r_i_glide_evdw>
-37.725269317627

> <r_i_glide_ecoul>
-2.24635624885559

> <r_i_glide_energy>
-39.9716255664825

> <r_i_glide_einternal>
4.58817481994629

> <r_i_glide_emodel>
-57.3009851640524

> <i_i_glide_confnum>
270

> <i_i_glide_posenum>
9

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
478540

> <s_rge_R1_s_m_title>
478540

> <s_rge_R1_s_m_entry_id>
17594

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.829

> <s_rge_R1_s_m_smiles>
[*]CC(C)C[C@H](C)O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
684

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
829

> <r_rge_R1_r_sd_MW>
102.1748

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.6

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(C)C[C@H](C)O

> <i_rge_R1_i_sd_canvasUID>
770

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(C)C[C@H](C)O

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
d11d877660bc5721ff0c150dc4f3595181d0e84bf3362eeff51f0bda

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-40.3827595194816

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.2147651508094

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.73798035484742

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.5602204793787

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.9748059455778

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
27.0375689191878

> <r_psp_MMGBSA_dG_Bind_vdW>
-39.4085172176569

> <r_psp_Lig_Strain_Energy>
14.5645797469203

> <r_psp_Lig_Strain_Coulomb>
3.14874309782406

> <r_psp_Lig_Strain_Covalent>
2.73818122295958

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
2.45464184000244

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.832294410796152

> <r_psp_Lig_Strain_vdW>
7.05530799693043

> <r_psp_Ligand_Energy>
-2.12572482325848

> <r_psp_Ligand_Coulomb>
-26.6417005161338

> <r_psp_Ligand_Covalent>
28.3900083064599

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-4.47040416375498

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-8.7195045273296

> <r_psp_Ligand_vdW>
9.31587607749996

> <r_psp_Complex_Energy>
-34137.7595250765

> <r_psp_Complex_Coulomb>
-26491.7722796099

> <r_psp_Complex_Covalent>
4421.53451448272

> <r_psp_Complex_Hbond>
-550.65782556256

> <r_psp_Complex_Lipo>
-2178.96984244681

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.23371597073

> <r_psp_Complex_vdW>
-4053.40784198165

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-54.9473392663494

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-9.36350824867623

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.560220479378472

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.4294477855756

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
27.8698633299864

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.4638252145919

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.61531038077927

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.4229655711689

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.57192417976492

> <r_i_glide_lipo>
-5.27001801881705

> <r_i_glide_hbond>
-0.137294533012182

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.94401358992847

> <r_i_glide_erotb>
1.13173901330321

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1174

> <s_rge_R1_s_st_Chirality_1>
5_S_7_4_6_17

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   342.480

> <r_qp_dipole>
     7.728

> <r_qp_SASA>
   672.573

> <r_qp_FOSA>
   445.621

> <r_qp_FISA>
    62.739

> <r_qp_PISA>
   164.212

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1197.300

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0498865

> <r_qp_ACxDN^.5/SA>
   0.0108161

> <r_qp_glob>
   0.8107641

> <r_qp_QPpolrz>
    38.835

> <r_qp_QPlogPC16>
    11.630

> <r_qp_QPlogPoct>
    19.486

> <r_qp_QPlogPw>
     9.868

> <r_qp_QPlogPo/w>
     4.399

> <r_qp_QPlogS>
    -5.500

> <r_qp_CIQPlogS>
    -4.811

> <r_qp_QPlogHERG>
    -5.377

> <r_qp_QPPCaco>
  2517.352

> <r_qp_QPlogBB>
    -0.495

> <r_qp_QPPMDCK>
  1341.909

> <r_qp_QPlogKp>
    -1.425

> <r_qp_IP(eV)>
     8.481

> <r_qp_EA(eV)>
     0.532

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.588

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    69.837

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0406708348892832

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,478540
                    3D
 Structure written by MMmdl.
 55 57  0  0  1  0            999 V2000
   -0.5344   -4.3784    3.1520 C   0  0  0  0  0  0
    0.4318   -3.5077    2.6358 C   0  0  0  0  0  0
    0.3738   -3.0094    1.3029 C   0  0  0  0  0  0
   -0.6892   -3.4109    0.4774 C   0  0  0  0  0  0
   -1.6506   -4.2810    0.9884 C   0  0  0  0  0  0
   -1.5721   -4.7515    2.2968 C   0  0  0  0  0  0
    1.5017   -2.1379    1.1338 C   0  0  0  0  0  0
    2.2539   -2.1813    2.3110 C   0  0  0  0  0  0
    1.5597   -2.9614    3.2097 N   0  0  0  0  0  0
    3.4514   -1.4659    2.6807 C   0  0  0  0  0  0
    4.1952   -1.0539    1.6373 N   0  0  0  0  0  0
    3.7502   -1.2726    3.8611 O   0  0  0  0  0  0
    5.4123   -0.2464    1.7164 C   0  0  0  0  0  0
    6.3051   -0.3769    0.4586 C   0  0  0  0  0  0
    7.5704    0.5021    0.5036 C   0  0  0  0  0  0
    7.2477    1.9694    0.8299 C   0  0  0  0  0  0
    6.4559    2.0865    2.1421 C   0  0  0  0  0  0
    5.1742    1.2308    2.1300 C   0  0  0  0  0  0
   -0.4860   -4.7516    4.1645 H   0  0  0  0  0  0
   -0.7663   -3.0493   -0.5375 H   0  0  0  0  0  0
   -2.4716   -4.5944    0.3602 H   0  0  0  0  0  0
   -2.3362   -5.4235    2.6594 H   0  0  0  0  0  0
    1.8894   -3.1028    4.1540 H   0  0  0  0  0  0
    3.8356   -1.2214    0.7084 H   0  0  0  0  0  0
    6.0191   -0.6765    2.5176 H   0  0  0  0  0  0
    6.5950   -1.4182    0.3086 H   0  0  0  0  0  0
    5.7269   -0.0805   -0.4181 H   0  0  0  0  0  0
    8.2572    0.1071    1.2540 H   0  0  0  0  0  0
    8.0970    0.4418   -0.4499 H   0  0  0  0  0  0
    8.1707    2.5460    0.9011 H   0  0  0  0  0  0
    6.6734    2.4103    0.0134 H   0  0  0  0  0  0
    7.0887    1.7749    2.9747 H   0  0  0  0  0  0
    6.2021    3.1307    2.3297 H   0  0  0  0  0  0
    4.4749    1.6840    1.4248 H   0  0  0  0  0  0
    4.7051    1.2795    3.1137 H   0  0  0  0  0  0
   -0.2079    2.3761    1.1715 C   0  0  0  0  0  0
   -0.5675    1.6189   -0.1224 C   0  0  0  0  0  0
   -2.0832    1.6797   -0.3856 C   0  0  0  0  0  0
   -0.0682    0.1517   -0.1197 C   0  0  0  0  0  0
    1.4627   -0.0524    0.0329 C   0  0  2  0  0  0
    2.2793    0.6105   -1.0889 C   0  0  0  0  0  0
    1.7958   -1.4431   -0.0118 O   0  0  0  0  0  0
   -0.6190    1.8798    2.0515 H   0  0  0  0  0  0
   -0.5982    3.3943    1.1540 H   0  0  0  0  0  0
    0.8707    2.4548    1.3071 H   0  0  0  0  0  0
   -0.0889    2.1412   -0.9514 H   0  0  0  0  0  0
   -2.6466    1.1818    0.4047 H   0  0  0  0  0  0
   -2.3405    1.1977   -1.3296 H   0  0  0  0  0  0
   -2.4343    2.7107   -0.4436 H   0  0  0  0  0  0
   -0.5786   -0.3752    0.6873 H   0  0  0  0  0  0
   -0.3917   -0.3390   -1.0391 H   0  0  0  0  0  0
    1.7965    0.3746    0.9807 H   0  0  0  0  0  0
    2.1732    1.6950   -1.0774 H   0  0  0  0  0  0
    1.9696    0.2521   -2.0713 H   0  0  0  0  0  0
    3.3418    0.3938   -0.9772 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 46  1  0  0  0
 38 47  1  0  0  0
 38 48  1  0  0  0
 38 49  1  0  0  0
 39 40  1  0  0  0
 39 50  1  0  0  0
 39 51  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 52  1  0  0  0
 41 53  1  0  0  0
 41 54  1  0  0  0
 41 55  1  0  0  0
M  END
> <s_m_entry_id>
7996

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34130.8144831863

> <r_psp_Prime_Solv_GB>
-5188.32821052292

> <r_psp_Prime_Coulomb>
-26482.4774832716

> <r_psp_Prime_vdW>
-4053.86554418645

> <r_psp_Prime_Covalent>
4418.46883704022

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.15471530338

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.204832954616

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.936108212311

> <r_psp_Prime_Bond_SGB>
49964.8774033113

> <r_psp_Prime_Angle_Covalent>
2224.27676897723

> <r_psp_Prime_Angle_SGB>
-21655.5304999608

> <r_psp_Prime_Torsion_Covalent>
1727.25595985068

> <r_psp_Prime_NB14_LJ>
4240.44630700062

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25524.8592170822

> <r_psp_Prime_NB14_SGB>
-15609.7871789287

> <r_psp_Prime_NBShort_LJ>
-7879.12145597424

> <r_psp_Prime_NBShort_Lipo>
-2178.15471530338

> <r_psp_Prime_NBShort_Elec>
-53024.4356405205

> <r_psp_Prime_NBShort_SGB>
18011.4736400293

> <r_psp_Prime_NBLong_LJ>
-415.190395212836

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.09894016671

> <r_psp_Prime_NBLong_SGB>
-1164.04676420365

> <r_psp_Prime_Self_SGB>
-34735.3148107704

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
920

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE9bQ0BASF0oW0NIM10pW0NIMl1bQ0hdKFtDSDNdKVtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
31.9886

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,478540-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1937

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-8.16555972171764

> <r_i_glide_ligand_efficiency>
-0.326622388868706

> <r_i_glide_ligand_efficiency_sa>
-0.955049657724827

> <r_i_glide_ligand_efficiency_ln>
-1.93548235612569

> <r_i_glide_gscore>
-8.16555972171764

> <r_i_glide_evdw>
-39.7341156005859

> <r_i_glide_ecoul>
-1.08070719242096

> <r_i_glide_energy>
-40.8148227930069

> <r_i_glide_einternal>
10.4325981140137

> <r_i_glide_emodel>
-54.8363670236441

> <i_i_glide_confnum>
39

> <i_i_glide_posenum>
142

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
478540

> <s_rge_R1_s_m_title>
478540

> <s_rge_R1_s_m_entry_id>
17596

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.829

> <s_rge_R1_s_m_smiles>
[*]O[C@@H](C)CC(C)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
684

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
829

> <r_rge_R1_r_sd_MW>
102.1748

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.6

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(C)C[C@H](C)O

> <i_rge_R1_i_sd_canvasUID>
770

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(C)C[C@H](C)O

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
bab7d29120f6d9a96e0ea7427349d6aff5a037ea56c242f879d144d1

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-43.0642244612463

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.25182627190952

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.24404809189491

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.107227871435043

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.83853425701

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.0490527748561

> <r_psp_MMGBSA_dG_Bind_vdW>
-42.1597369275601

> <r_psp_Lig_Strain_Energy>
6.72720892444383

> <r_psp_Lig_Strain_Coulomb>
0.604817395426174

> <r_psp_Lig_Strain_Covalent>
2.24424896000847

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0481760266903744

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.034259715746586

> <r_psp_Lig_Strain_vdW>
3.79570682657223

> <r_psp_Ligand_Energy>
7.50078200874098

> <r_psp_Ligand_Coulomb>
-18.3098430566943

> <r_psp_Ligand_Covalent>
25.8182631269179

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.79154870889379

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.82548293518883

> <r_psp_Ligand_vdW>
11.6093935826

> <r_psp_Complex_Energy>
-34130.8144831863

> <r_psp_Complex_Coulomb>
-26482.4774832716

> <r_psp_Complex_Covalent>
4418.46883704022

> <r_psp_Complex_Hbond>
-550.204832954616

> <r_psp_Complex_Lipo>
-2178.15471530338

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.32821052292

> <r_psp_Complex_vdW>
-4053.86554418645

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.7914333856388

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.85664366737547

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.107227871434816

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.8867102836957

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.0147930591111

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-45.9554437541369

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.72256897844985

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.58385346767478

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.2075117279831

> <r_i_glide_lipo>
-5.13488106882736

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.85192880540058

> <r_i_glide_erotb>
0.970062011402747

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1645

> <s_rge_R1_s_st_Chirality_1>
5_S_7_4_6_17

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   342.480

> <r_qp_dipole>
     2.442

> <r_qp_SASA>
   637.860

> <r_qp_FOSA>
   409.086

> <r_qp_FISA>
    60.448

> <r_qp_PISA>
   168.326

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1175.326

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0050746

> <r_qp_ACxDN^.5/SA>
   0.0072056

> <r_qp_glob>
   0.8443944

> <r_qp_QPpolrz>
    38.637

> <r_qp_QPlogPC16>
    11.209

> <r_qp_QPlogPoct>
    16.989

> <r_qp_QPlogPw>
     7.617

> <r_qp_QPlogPo/w>
     4.879

> <r_qp_QPlogS>
    -5.543

> <r_qp_CIQPlogS>
    -5.266

> <r_qp_QPlogHERG>
    -4.853

> <r_qp_QPPCaco>
  2646.515

> <r_qp_QPlogBB>
    -0.363

> <r_qp_QPPMDCK>
  1416.482

> <r_qp_QPlogKp>
    -1.465

> <r_qp_IP(eV)>
     8.387

> <r_qp_EA(eV)>
     0.504

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.849

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    55.196

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0336420946200148

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,478540
                    3D
 Structure written by MMmdl.
 55 57  0  0  1  0            999 V2000
   -1.8143    4.6178    1.6587 C   0  0  0  0  0  0
   -1.3678    3.6153    0.7904 C   0  0  0  0  0  0
   -0.9087    2.3496    1.2504 C   0  0  0  0  0  0
   -0.9083    2.1038    2.6348 C   0  0  0  0  0  0
   -1.3534    3.0982    3.5038 C   0  0  0  0  0  0
   -1.7958    4.3271    3.0227 C   0  0  0  0  0  0
   -0.5240    1.5741    0.0973 C   0  0  0  0  0  0
   -0.7751    2.3759   -1.0247 C   0  0  0  0  0  0
   -1.2622    3.5882   -0.5788 N   0  0  0  0  0  0
   -0.5393    2.0770   -2.4258 C   0  0  0  0  0  0
   -1.0351    2.9792   -3.2982 N   0  0  0  0  0  0
    0.0593    1.0589   -2.7757 O   0  0  0  0  0  0
   -0.9208    2.9136   -4.7569 C   0  0  0  0  0  0
   -1.9603    3.7995   -5.4860 C   0  0  0  0  0  0
   -1.8402    3.7604   -7.0225 C   0  0  0  0  0  0
   -0.4064    4.0367   -7.5027 C   0  0  0  0  0  0
    0.5935    3.0678   -6.8517 C   0  0  0  0  0  0
    0.5175    3.0959   -5.3125 C   0  0  0  0  0  0
   -2.1600    5.5758    1.2990 H   0  0  0  0  0  0
   -0.5666    1.1573    3.0271 H   0  0  0  0  0  0
   -1.3550    2.9128    4.5681 H   0  0  0  0  0  0
   -2.1335    5.0753    3.7250 H   0  0  0  0  0  0
   -1.4996    4.3344   -1.2157 H   0  0  0  0  0  0
   -1.4503    3.8215   -2.9289 H   0  0  0  0  0  0
   -1.2022    1.8940   -5.0332 H   0  0  0  0  0  0
   -2.9717    3.5093   -5.1969 H   0  0  0  0  0  0
   -1.8250    4.8348   -5.1686 H   0  0  0  0  0  0
   -2.1594    2.7817   -7.3840 H   0  0  0  0  0  0
   -2.5255    4.4838   -7.4659 H   0  0  0  0  0  0
   -0.3546    3.9494   -8.5887 H   0  0  0  0  0  0
   -0.1300    5.0651   -7.2649 H   0  0  0  0  0  0
    0.3945    2.0540   -7.2029 H   0  0  0  0  0  0
    1.6069    3.3059   -7.1770 H   0  0  0  0  0  0
    0.9053    4.0582   -4.9747 H   0  0  0  0  0  0
    1.1829    2.3301   -4.9121 H   0  0  0  0  0  0
    0.0393    0.1599    0.1545 C   0  0  0  0  0  0
    1.5882    0.0998    0.1136 C   0  0  1  0  0  0
    2.2336    0.8244    1.3160 C   0  0  0  0  0  0
    2.0717   -1.3705   -0.0118 C   0  0  0  0  0  0
    3.5848   -1.5738   -0.2653 C   0  0  1  0  0  0
    3.9661   -3.0586   -0.3787 C   0  0  0  0  0  0
    3.9755   -0.9225   -1.4583 O   0  0  0  0  0  0
   -0.3168   -0.3501    1.0508 H   0  0  0  0  0  0
   -0.3677   -0.4320   -0.6661 H   0  0  0  0  0  0
    1.9045    0.6277   -0.7873 H   0  0  0  0  0  0
    1.9627    0.3492    2.2594 H   0  0  0  0  0  0
    1.9226    1.8675    1.3696 H   0  0  0  0  0  0
    3.3207    0.8343    1.2478 H   0  0  0  0  0  0
    1.7894   -1.9102    0.8938 H   0  0  0  0  0  0
    1.5220   -1.8526   -0.8226 H   0  0  0  0  0  0
    4.1596   -1.1430    0.5542 H   0  0  0  0  0  0
    3.7198   -3.5967    0.5371 H   0  0  0  0  0  0
    5.0360   -3.1825   -0.5521 H   0  0  0  0  0  0
    3.4384   -3.5477   -1.1988 H   0  0  0  0  0  0
    3.7069   -0.0023   -1.4043 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 45  1  0  0  0
 38 46  1  0  0  0
 38 47  1  0  0  0
 38 48  1  0  0  0
 39 40  1  0  0  0
 39 49  1  0  0  0
 39 50  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 51  1  0  0  0
 41 52  1  0  0  0
 41 53  1  0  0  0
 41 54  1  0  0  0
 42 55  1  0  0  0
M  END
> <s_m_entry_id>
7819

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34138.6807772573

> <r_psp_Prime_Solv_GB>
-5183.86697546803

> <r_psp_Prime_Coulomb>
-26490.5206781522

> <r_psp_Prime_vdW>
-4060.54702638313

> <r_psp_Prime_Covalent>
4422.19610515365

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.06080092106

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.628867499045

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.033670913435

> <r_psp_Prime_Bond_SGB>
49970.8990997183

> <r_psp_Prime_Angle_Covalent>
2225.68721663052

> <r_psp_Prime_Angle_SGB>
-21657.1605732398

> <r_psp_Prime_Torsion_Covalent>
1729.4752176097

> <r_psp_Prime_NB14_LJ>
4240.83084867002

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25541.5641322754

> <r_psp_Prime_NB14_SGB>
-15609.8995972098

> <r_psp_Prime_NBShort_LJ>
-7886.10896201918

> <r_psp_Prime_NBShort_Lipo>
-2179.06080092106

> <r_psp_Prime_NBShort_Elec>
-53048.7458064608

> <r_psp_Prime_NBShort_SGB>
18010.6199586868

> <r_psp_Prime_NBLong_LJ>
-415.268913033962

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.66099603317

> <r_psp_Prime_NBLong_SGB>
-1157.53459880197

> <r_psp_Prime_Self_SGB>
-34740.7912646215

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
743

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NAQEhdKFtDSDNdKVtDSDJdW0NAQEhdKFtDSDNdKVtPSF0pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
32.237322

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,478540-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1932

> <i_i_glide_rotatable_bonds>
8

> <r_i_docking_score>
-8.34572465968525

> <r_i_glide_ligand_efficiency>
-0.33382898638741

> <r_i_glide_ligand_efficiency_sa>
-0.97612187667907

> <r_i_glide_ligand_efficiency_ln>
-1.97818684553153

> <r_i_glide_gscore>
-8.34572465968525

> <r_i_glide_evdw>
-36.0943374633789

> <r_i_glide_ecoul>
-4.26288557052612

> <r_i_glide_energy>
-40.357223033905

> <r_i_glide_einternal>
4.66644906997681

> <r_i_glide_emodel>
-52.4663818007757

> <i_i_glide_confnum>
235

> <i_i_glide_posenum>
184

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
478540

> <s_rge_R1_s_m_title>
478540

> <s_rge_R1_s_m_entry_id>
17594

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.829

> <s_rge_R1_s_m_smiles>
[*]CC(C)C[C@H](C)O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
684

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
829

> <r_rge_R1_r_sd_MW>
102.1748

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.6

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(C)C[C@H](C)O

> <i_rge_R1_i_sd_canvasUID>
770

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(C)C[C@H](C)O

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
34b376432a0c6276ace2a7ac2d3043a6d5c913451fa057b6327bb928

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-44.1249558559139

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-10.298797612013

> <r_psp_MMGBSA_dG_Bind_Covalent>
9.17204801474236

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.531262415863694

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.3269621222703

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
33.4800609329641

> <r_psp_MMGBSA_dG_Bind_vdW>
-49.6200426533792

> <r_psp_Lig_Strain_Energy>
10.2955937611897

> <r_psp_Lig_Strain_Coulomb>
-1.85674435303562

> <r_psp_Lig_Strain_Covalent>
9.1722488828543

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0177597387416837

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.869267766452339

> <r_psp_Lig_Strain_vdW>
2.09306172617697

> <r_psp_Ligand_Energy>
0.69521933237715

> <r_psp_Ligand_Coulomb>
-21.3060665971458

> <r_psp_Ligand_Covalent>
22.6175313174999

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.20920646131109

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.7952560384045

> <r_psp_Ligand_vdW>
12.3882171117388

> <r_psp_Complex_Energy>
-34138.6807772573

> <r_psp_Complex_Coulomb>
-26490.5206781522

> <r_psp_Complex_Covalent>
4422.19610515365

> <r_psp_Complex_Hbond>
-550.628867499045

> <r_psp_Complex_Lipo>
-2179.06080092106

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5183.86697546803

> <r_psp_Complex_vdW>
-4060.54702638313

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-54.4205496170543

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-8.4420532590193

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.531262415863466

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.3447218610072

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
32.6107931665138

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-51.7131043795607

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.76499823423655

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.64749735135483

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.4589368560741

> <r_i_glide_lipo>
-4.83122149154331

> <r_i_glide_hbond>
-0.32

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.88209247269728

> <r_i_glide_erotb>
1.13173901330321

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1315

> <s_rge_R1_s_st_Chirality_1>
5_S_7_4_6_17

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   342.480

> <r_qp_dipole>
     7.397

> <r_qp_SASA>
   685.141

> <r_qp_FOSA>
   438.925

> <r_qp_FISA>
    82.071

> <r_qp_PISA>
   164.145

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1209.585

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0452394

> <r_qp_ACxDN^.5/SA>
   0.0106177

> <r_qp_glob>
   0.8013260

> <r_qp_QPpolrz>
    39.326

> <r_qp_QPlogPC16>
    11.896

> <r_qp_QPlogPoct>
    19.654

> <r_qp_QPlogPw>
    10.030

> <r_qp_QPlogPo/w>
     4.337

> <r_qp_QPlogS>
    -5.718

> <r_qp_CIQPlogS>
    -4.811

> <r_qp_QPlogHERG>
    -5.530

> <r_qp_QPPCaco>
  1650.512

> <r_qp_QPlogBB>
    -0.710

> <r_qp_QPPMDCK>
   850.296

> <r_qp_QPlogKp>
    -1.782

> <r_qp_IP(eV)>
     8.455

> <r_qp_EA(eV)>
     0.484

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.615

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    70.034

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0108246846184399

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,478540
                    3D
 Structure written by MMmdl.
 55 57  0  0  1  0            999 V2000
   -1.0904    4.7330   -1.7465 C   0  0  0  0  0  0
   -1.0634    3.6123   -0.9089 C   0  0  0  0  0  0
   -0.3791    2.4135   -1.2533 C   0  0  0  0  0  0
    0.2917    2.3594   -2.4877 C   0  0  0  0  0  0
    0.2664    3.4721   -3.3265 C   0  0  0  0  0  0
   -0.4106    4.6319   -2.9602 C   0  0  0  0  0  0
   -0.5495    1.4800   -0.1682 C   0  0  0  0  0  0
   -1.3476    2.1231    0.7890 C   0  0  0  0  0  0
   -1.6193    3.3954    0.3281 N   0  0  0  0  0  0
   -1.7715    1.6500    2.0932 C   0  0  0  0  0  0
   -2.7911    2.3389    2.6461 N   0  0  0  0  0  0
   -1.2373    0.6817    2.6349 O   0  0  0  0  0  0
   -3.3921    2.0777    3.9559 C   0  0  0  0  0  0
   -2.4733    2.3753    5.1717 C   0  0  0  0  0  0
   -3.1527    2.1371    6.5348 C   0  0  0  0  0  0
   -4.5101    2.8500    6.6432 C   0  0  0  0  0  0
   -5.4427    2.4488    5.4888 C   0  0  0  0  0  0
   -4.8036    2.6950    4.1076 C   0  0  0  0  0  0
   -1.6107    5.6395   -1.4745 H   0  0  0  0  0  0
    0.8231    1.4684   -2.7881 H   0  0  0  0  0  0
    0.7806    3.4349   -4.2758 H   0  0  0  0  0  0
   -0.4087    5.4758   -3.6346 H   0  0  0  0  0  0
   -2.1610    4.0532    0.8692 H   0  0  0  0  0  0
   -3.1316    3.1563    2.1625 H   0  0  0  0  0  0
   -3.5693    0.9996    3.9946 H   0  0  0  0  0  0
   -1.5638    1.7755    5.1206 H   0  0  0  0  0  0
   -2.1634    3.4208    5.1296 H   0  0  0  0  0  0
   -3.2955    1.0655    6.6836 H   0  0  0  0  0  0
   -2.4944    2.4682    7.3390 H   0  0  0  0  0  0
   -4.9788    2.6127    7.5990 H   0  0  0  0  0  0
   -4.3594    3.9306    6.6364 H   0  0  0  0  0  0
   -5.6991    1.3925    5.5830 H   0  0  0  0  0  0
   -6.3831    2.9963    5.5642 H   0  0  0  0  0  0
   -4.7342    3.7742    3.9608 H   0  0  0  0  0  0
   -5.4681    2.3125    3.3310 H   0  0  0  0  0  0
    0.0528    0.0804   -0.1446 C   0  0  0  0  0  0
    1.5813    0.0692    0.1121 C   0  0  2  0  0  0
    2.1459   -1.3539   -0.0760 C   0  0  0  0  0  0
    1.9537    0.6694    1.4971 C   0  0  0  0  0  0
    3.4642    0.8445    1.7798 C   0  0  2  0  0  0
    3.7322    1.4577    3.1635 C   0  0  0  0  0  0
    4.0538    1.6795    0.8022 O   0  0  0  0  0  0
   -0.4368   -0.5526    0.5947 H   0  0  0  0  0  0
   -0.1575   -0.4125   -1.0949 H   0  0  0  0  0  0
    2.0384    0.6921   -0.6582 H   0  0  0  0  0  0
    1.7769   -2.0335    0.6932 H   0  0  0  0  0  0
    3.2349   -1.3664   -0.0374 H   0  0  0  0  0  0
    1.8625   -1.7674   -1.0445 H   0  0  0  0  0  0
    1.4775    1.6449    1.6051 H   0  0  0  0  0  0
    1.5177    0.0444    2.2781 H   0  0  0  0  0  0
    3.9629   -0.1237    1.7383 H   0  0  0  0  0  0
    3.3286    0.8261    3.9556 H   0  0  0  0  0  0
    3.2724    2.4420    3.2626 H   0  0  0  0  0  0
    4.8015    1.5702    3.3481 H   0  0  0  0  0  0
    3.8720    1.3083   -0.0641 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 45  1  0  0  0
 38 46  1  0  0  0
 38 47  1  0  0  0
 38 48  1  0  0  0
 39 40  1  0  0  0
 39 49  1  0  0  0
 39 50  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 51  1  0  0  0
 41 52  1  0  0  0
 41 53  1  0  0  0
 41 54  1  0  0  0
 42 55  1  0  0  0
M  END
> <s_m_entry_id>
7827

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34138.2069242009

> <r_psp_Prime_Solv_GB>
-5187.61085708186

> <r_psp_Prime_Coulomb>
-26491.5333798711

> <r_psp_Prime_vdW>
-4051.311449593

> <r_psp_Prime_Covalent>
4418.67877460107

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.53467374893

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.642804519464

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.193780759759

> <r_psp_Prime_Bond_SGB>
49972.5892582702

> <r_psp_Prime_Angle_Covalent>
2225.22476909895

> <r_psp_Prime_Angle_SGB>
-21657.7924963204

> <r_psp_Prime_Torsion_Covalent>
1726.26022474237

> <r_psp_Prime_NB14_LJ>
4241.25659016808

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25535.7911300486

> <r_psp_Prime_NB14_SGB>
-15611.820298256

> <r_psp_Prime_NBShort_LJ>
-7877.62219892782

> <r_psp_Prime_NBShort_Lipo>
-2179.53467374893

> <r_psp_Prime_NBShort_Elec>
-53046.8959668125

> <r_psp_Prime_NBShort_SGB>
18014.5842846723

> <r_psp_Prime_NBLong_LJ>
-414.945840833262

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.57145689278

> <r_psp_Prime_NBLong_SGB>
-1163.2091415614

> <r_psp_Prime_Self_SGB>
-34741.9624638864

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
751

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NASF0oW0NIM10pW0NIMl1bQ0BIXShbQ0gzXSlbT0hdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
31.08147

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,478540-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1931

> <i_i_glide_rotatable_bonds>
8

> <r_i_docking_score>
-8.67323151805015

> <r_i_glide_ligand_efficiency>
-0.346929260722006

> <r_i_glide_ligand_efficiency_sa>
-1.01442731116778

> <r_i_glide_ligand_efficiency_ln>
-2.05581578555257

> <r_i_glide_gscore>
-8.67323151805015

> <r_i_glide_evdw>
-37.3256759643555

> <r_i_glide_ecoul>
-4.3135814666748

> <r_i_glide_energy>
-41.6392574310303

> <r_i_glide_einternal>
5.40567874908447

> <r_i_glide_emodel>
-59.6353858914464

> <i_i_glide_confnum>
100

> <i_i_glide_posenum>
48

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
478540

> <s_rge_R1_s_m_title>
478540

> <s_rge_R1_s_m_entry_id>
17594

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.829

> <s_rge_R1_s_m_smiles>
[*]CC(C)C[C@H](C)O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
684

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
829

> <r_rge_R1_r_sd_MW>
102.1748

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.6

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(C)C[C@H](C)O

> <i_rge_R1_i_sd_canvasUID>
770

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(C)C[C@H](C)O

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
fbe56f8d19eb4030cdbdb5d1051028b9038494eab9422d2766f53df1

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-45.2251947078621

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-9.60808727456242

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.48714300106894

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.545199436283042

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.9095799539714

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
27.9972921228382

> <r_psp_MMGBSA_dG_Bind_vdW>
-39.6467631668656

> <r_psp_Lig_Strain_Energy>
7.46739389960226

> <r_psp_Lig_Strain_Coulomb>
0.192927116075662

> <r_psp_Lig_Strain_Covalent>
3.48734386918146

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.00382412523701037

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.532406719231119

> <r_psp_Lig_Strain_vdW>
4.32335375881322

> <r_psp_Ligand_Energy>
2.2693112408117

> <r_psp_Ligand_Coulomb>
-23.0094786535492

> <r_psp_Ligand_Covalent>
24.7851057785935

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.10046145747642

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.05636884210975

> <r_psp_Ligand_vdW>
11.6505144153536

> <r_psp_Complex_Energy>
-34138.2069242009

> <r_psp_Complex_Coulomb>
-26491.5333798711

> <r_psp_Complex_Covalent>
4418.67877460107

> <r_psp_Complex_Hbond>
-550.642804519464

> <r_psp_Complex_Lipo>
-2179.53467374893

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.61085708186

> <r_psp_Complex_vdW>
-4051.311449593

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-52.6925886074168

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-9.80101439067585

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.545199436282815

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.9057558287291

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.5296988420714

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-43.9701169256837

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.80900778831448

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.71351168247173

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.7197264354835

> <r_i_glide_lipo>
-4.99932569848807

> <r_i_glide_hbond>
-0.32

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.97232381464629

> <r_i_glide_erotb>
1.13173901330321

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
751

> <s_rge_R1_s_st_Chirality_1>
5_S_7_4_6_17

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   342.480

> <r_qp_dipole>
     5.911

> <r_qp_SASA>
   687.849

> <r_qp_FOSA>
   441.045

> <r_qp_FISA>
    80.427

> <r_qp_PISA>
   166.377

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1210.270

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0288694

> <r_qp_ACxDN^.5/SA>
   0.0105759

> <r_qp_glob>
   0.7984725

> <r_qp_QPpolrz>
    39.375

> <r_qp_QPlogPC16>
    11.912

> <r_qp_QPlogPoct>
    19.430

> <r_qp_QPlogPw>
    10.040

> <r_qp_QPlogPo/w>
     4.353

> <r_qp_QPlogS>
    -5.766

> <r_qp_CIQPlogS>
    -4.811

> <r_qp_QPlogHERG>
    -5.586

> <r_qp_QPPCaco>
  1710.848

> <r_qp_QPlogBB>
    -0.699

> <r_qp_QPPMDCK>
   883.942

> <r_qp_QPlogKp>
    -1.744

> <r_qp_IP(eV)>
     8.416

> <r_qp_EA(eV)>
     0.444

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.615

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    68.568

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0106034407135347

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,478646
                    3D
 Structure written by MMmdl.
 55 57  0  0  1  0            999 V2000
    7.1570   -0.6234   -1.5880 C   0  0  0  0  0  0
    6.0424   -1.0333   -0.8476 C   0  0  0  0  0  0
    4.7112   -0.9136   -1.3361 C   0  0  0  0  0  0
    4.5157   -0.3578   -2.6126 C   0  0  0  0  0  0
    5.6228    0.0509   -3.3541 C   0  0  0  0  0  0
    6.9136   -0.0815   -2.8501 C   0  0  0  0  0  0
    3.8230   -1.4281   -0.3251 C   0  0  0  0  0  0
    4.6300   -1.8495    0.7397 C   0  0  0  0  0  0
    5.9437   -1.5890    0.4053 N   0  0  0  0  0  0
    4.2272   -2.3867    2.0255 C   0  0  0  0  0  0
    5.2147   -2.9664    2.7387 N   0  0  0  0  0  0
    3.0642   -2.3026    2.4228 O   0  0  0  0  0  0
    5.0638   -3.6026    4.0494 C   0  0  0  0  0  0
    4.2588   -4.9303    4.0411 C   0  0  0  0  0  0
    4.1665   -5.6088    5.4223 C   0  0  0  0  0  0
    5.5422   -5.7652    6.0896 C   0  0  0  0  0  0
    6.2672   -4.4138    6.1915 C   0  0  0  0  0  0
    6.4005   -3.7187    4.8220 C   0  0  0  0  0  0
    8.1637   -0.7177   -1.2084 H   0  0  0  0  0  0
    3.5215   -0.2463   -3.0194 H   0  0  0  0  0  0
    5.4773    0.4779   -4.3358 H   0  0  0  0  0  0
    7.7483    0.2459   -3.4526 H   0  0  0  0  0  0
    6.7046   -1.7919    1.0371 H   0  0  0  0  0  0
    6.1188   -3.0697    2.3025 H   0  0  0  0  0  0
    4.4694   -2.9138    4.6553 H   0  0  0  0  0  0
    3.2501   -4.7630    3.6614 H   0  0  0  0  0  0
    4.7413   -5.6293    3.3561 H   0  0  0  0  0  0
    3.5162   -5.0192    6.0705 H   0  0  0  0  0  0
    3.6895   -6.5849    5.3240 H   0  0  0  0  0  0
    5.4264   -6.2011    7.0827 H   0  0  0  0  0  0
    6.1509   -6.4667    5.5169 H   0  0  0  0  0  0
    5.7216   -3.7618    6.8755 H   0  0  0  0  0  0
    7.2545   -4.5554    6.6328 H   0  0  0  0  0  0
    7.1048   -4.2982    4.2228 H   0  0  0  0  0  0
    6.8419   -2.7307    4.9621 H   0  0  0  0  0  0
   -0.1949    2.3726   -0.3054 C   0  0  0  0  0  0
   -0.6267    1.0849    0.4285 C   0  0  0  0  0  0
   -2.1549    0.8931    0.3689 C   0  0  0  0  0  0
   -0.2814    1.2823    1.7880 O   0  0  0  0  0  0
    0.1190   -0.1747   -0.0914 C   0  0  0  0  0  0
    1.6607   -0.1530    0.0136 C   0  0  0  0  0  0
    2.3091   -1.4686   -0.4519 C   0  0  0  0  0  0
   -0.3751    2.2927   -1.3780 H   0  0  0  0  0  0
    0.8641    2.5931   -0.1671 H   0  0  0  0  0  0
   -0.7477    3.2422    0.0535 H   0  0  0  0  0  0
   -2.4954    0.7600   -0.6586 H   0  0  0  0  0  0
   -2.6855    1.7538    0.7791 H   0  0  0  0  0  0
   -2.4734    0.0164    0.9351 H   0  0  0  0  0  0
   -0.5199    0.4931    2.2797 H   0  0  0  0  0  0
   -0.2521   -1.0504    0.4444 H   0  0  0  0  0  0
   -0.1564   -0.3397   -1.1345 H   0  0  0  0  0  0
    2.0596    0.6683   -0.5825 H   0  0  0  0  0  0
    1.9562    0.0435    1.0453 H   0  0  0  0  0  0
    2.0230   -1.6714   -1.4847 H   0  0  0  0  0  0
    1.8936   -2.2984    0.1200 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 38 46  1  0  0  0
 38 47  1  0  0  0
 38 48  1  0  0  0
 39 49  1  0  0  0
 40 41  1  0  0  0
 40 50  1  0  0  0
 40 51  1  0  0  0
 41 42  1  0  0  0
 41 52  1  0  0  0
 41 53  1  0  0  0
 42 54  1  0  0  0
 42 55  1  0  0  0
M  END
> <s_m_entry_id>
7968

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34133.3627413937

> <r_psp_Prime_Solv_GB>
-5186.02487665196

> <r_psp_Prime_Coulomb>
-26500.9383585649

> <r_psp_Prime_vdW>
-4047.61482025455

> <r_psp_Prime_Covalent>
4429.99633952578

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2182.43088631847

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.097605083181

> <r_psp_Prime_Packing>
-55.8446424860571

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.626511255132

> <r_psp_Prime_Bond_SGB>
49982.4123462487

> <r_psp_Prime_Angle_Covalent>
2230.4310092848

> <r_psp_Prime_Angle_SGB>
-21667.5214255647

> <r_psp_Prime_Torsion_Covalent>
1731.93881898585

> <r_psp_Prime_NB14_LJ>
4240.16010880842

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25515.8078587791

> <r_psp_Prime_NB14_SGB>
-15608.5546001319

> <r_psp_Prime_NBShort_LJ>
-7872.65096117847

> <r_psp_Prime_NBShort_Lipo>
-2182.43088631847

> <r_psp_Prime_NBShort_Elec>
-53030.6036851222

> <r_psp_Prime_NBShort_SGB>
18015.2923784429

> <r_psp_Prime_NBLong_LJ>
-415.123967884498

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1013.85746777824

> <r_psp_Prime_NBLong_SGB>
-1160.84765386122

> <r_psp_Prime_Self_SGB>
-34746.8059217858

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
892

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NIMl1bQ0gyXUMoW0NIM10pKFtDSDNdKVtPSF0pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
33.868632

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,478646-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1941

> <i_i_glide_rotatable_bonds>
8

> <r_i_docking_score>
-8.56631169047452

> <r_i_glide_ligand_efficiency>
-0.342652467618981

> <r_i_glide_ligand_efficiency_sa>
-1.00192189228529

> <r_i_glide_ligand_efficiency_ln>
-2.03047258228847

> <r_i_glide_gscore>
-8.56631169047452

> <r_i_glide_evdw>
-35.4979934692383

> <r_i_glide_ecoul>
-0.578262388706207

> <r_i_glide_energy>
-36.0762558579445

> <r_i_glide_einternal>
5.99321174621582

> <r_i_glide_emodel>
-48.226106498371

> <i_i_glide_confnum>
226

> <i_i_glide_posenum>
296

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
478646

> <s_rge_R1_s_m_title>
478646

> <s_rge_R1_s_m_entry_id>
17599

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.830

> <s_rge_R1_s_m_smiles>
[*]CCCC(C)(C)O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
685

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
830

> <r_rge_R1_r_sd_MW>
102.1748

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.5532

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(C)(O)CCC

> <i_rge_R1_i_sd_canvasUID>
771

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(C)(O)CCC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
600cbc22e53f97121265318482be216ff4b6489321cbdaf50aa6f846

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-26.5766799643898

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-1.66759131148501

> <r_psp_MMGBSA_dG_Bind_Covalent>
12.3120466849741

> <r_psp_MMGBSA_dG_Bind_Hbond>
-2.27373675443232e-013

> <r_psp_MMGBSA_dG_Bind_Lipo>
-29.6116518363665

> <r_psp_MMGBSA_dG_Bind_Packing>
-5.88482151897551e-008

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
29.36263280394

> <r_psp_MMGBSA_dG_Bind_vdW>
-36.9721162465248

> <r_psp_Lig_Strain_Energy>
15.3936262710726

> <r_psp_Lig_Strain_Coulomb>
2.75269638959461

> <r_psp_Lig_Strain_Covalent>
12.312247553087

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.567975610139381

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.236664074065288

> <r_psp_Lig_Strain_vdW>
0.659993864465058

> <r_psp_Ligand_Energy>
-11.535020695523

> <r_psp_Ligand_Coulomb>
-40.3549533104469

> <r_psp_Ligand_Covalent>
27.2777670193917

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.29460214462225

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-8.83572909331198

> <r_psp_Ligand_vdW>
12.6724968334665

> <r_psp_Complex_Energy>
-34133.3627413937

> <r_psp_Complex_Coulomb>
-26500.9383585649

> <r_psp_Complex_Covalent>
4429.99633952578

> <r_psp_Complex_Hbond>
-550.097605083181

> <r_psp_Complex_Lipo>
-2182.43088631847

> <r_psp_Complex_Packing>
-55.8446424860571

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5186.02487665196

> <r_psp_Complex_vdW>
-4047.61482025455

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-41.9703062354165

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.42028770111938

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-29.043676226222

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-5.88482649277466e-008

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
29.1259687298771

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-37.6321101109943

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.06306719857559

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.59460079786339

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-6.29946959039024

> <r_i_glide_lipo>
-5.77401357385984

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.06239809815004

> <r_i_glide_erotb>
1.13173901330321

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
948

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   342.480

> <r_qp_dipole>
     5.960

> <r_qp_SASA>
   695.271

> <r_qp_FOSA>
   442.175

> <r_qp_FISA>
    79.580

> <r_qp_PISA>
   173.515

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1221.947

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0290663

> <r_qp_ACxDN^.5/SA>
   0.0080964

> <r_qp_glob>
   0.7950222

> <r_qp_QPpolrz>
    39.911

> <r_qp_QPlogPC16>
    12.075

> <r_qp_QPlogPoct>
    19.103

> <r_qp_QPlogPw>
     9.165

> <r_qp_QPlogPo/w>
     4.796

> <r_qp_QPlogS>
    -6.156

> <r_qp_CIQPlogS>
    -5.134

> <r_qp_QPlogHERG>
    -5.676

> <r_qp_QPPCaco>
  1742.766

> <r_qp_QPlogBB>
    -0.698

> <r_qp_QPPMDCK>
   901.781

> <r_qp_QPlogKp>
    -1.703

> <r_qp_IP(eV)>
     8.383

> <r_qp_EA(eV)>
     0.404

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.795

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    68.310

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00474228467598559

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,478646
                    3D
 Structure written by MMmdl.
 55 57  0  0  1  0            999 V2000
   -1.7319    4.5700    1.6105 C   0  0  0  0  0  0
   -1.3420    3.5727    0.7095 C   0  0  0  0  0  0
   -0.8408    2.3099    1.1302 C   0  0  0  0  0  0
   -0.7411    2.0607    2.5108 C   0  0  0  0  0  0
   -1.1277    3.0501    3.4129 C   0  0  0  0  0  0
   -1.6115    4.2771    2.9687 C   0  0  0  0  0  0
   -0.5399    1.5368   -0.0504 C   0  0  0  0  0  0
   -0.8713    2.3447   -1.1503 C   0  0  0  0  0  0
   -1.3439    3.5470   -0.6629 N   0  0  0  0  0  0
   -0.7875    2.0436   -2.5699 C   0  0  0  0  0  0
   -1.1014    3.0645   -3.3949 N   0  0  0  0  0  0
   -0.4633    0.9278   -2.9771 O   0  0  0  0  0  0
   -1.0822    3.0214   -4.8586 C   0  0  0  0  0  0
   -1.9483    4.1291   -5.5064 C   0  0  0  0  0  0
   -1.9211    4.1138   -7.0473 C   0  0  0  0  0  0
   -0.4880    4.1058   -7.6031 C   0  0  0  0  0  0
    0.3234    2.9317   -7.0321 C   0  0  0  0  0  0
    0.3320    2.9191   -5.4906 C   0  0  0  0  0  0
   -2.1124    5.5251    1.2791 H   0  0  0  0  0  0
   -0.3686    1.1145    2.8748 H   0  0  0  0  0  0
   -1.0513    2.8615    4.4737 H   0  0  0  0  0  0
   -1.9031    5.0211    3.6958 H   0  0  0  0  0  0
   -1.6484    4.2877   -1.2775 H   0  0  0  0  0  0
   -1.2714    3.9713   -2.9867 H   0  0  0  0  0  0
   -1.5875    2.0942   -5.1414 H   0  0  0  0  0  0
   -2.9814    4.0482   -5.1647 H   0  0  0  0  0  0
   -1.5815    5.1027   -5.1765 H   0  0  0  0  0  0
   -2.4535    3.2324   -7.4084 H   0  0  0  0  0  0
   -2.4647    4.9755   -7.4366 H   0  0  0  0  0  0
   -0.5121    4.0463   -8.6918 H   0  0  0  0  0  0
    0.0063    5.0475   -7.3590 H   0  0  0  0  0  0
   -0.0961    1.9927   -7.3966 H   0  0  0  0  0  0
    1.3467    2.9711   -7.4077 H   0  0  0  0  0  0
    0.9308    3.7659   -5.1512 H   0  0  0  0  0  0
    0.8398    2.0169   -5.1467 H   0  0  0  0  0  0
    0.0239    0.1161   -0.0225 C   0  0  0  0  0  0
    1.5765    0.0139    0.0854 C   0  0  1  0  0  0
    2.3152    0.7985   -1.0217 C   0  0  0  0  0  0
    1.9603    0.6009    1.3178 O   0  0  0  0  0  0
    2.0569   -1.4660    0.1049 C   0  0  0  0  0  0
    1.5499   -2.3490    1.2691 C   0  0  0  0  0  0
    2.1460   -3.7632    1.2452 C   0  0  0  0  0  0
   -0.4401   -0.4165    0.8078 H   0  0  0  0  0  0
   -0.2992   -0.4410   -0.9007 H   0  0  0  0  0  0
    2.0701    0.4086   -2.0099 H   0  0  0  0  0  0
    3.3982    0.7325   -0.9078 H   0  0  0  0  0  0
    2.0591    1.8586   -1.0149 H   0  0  0  0  0  0
    2.9143    0.5357    1.4008 H   0  0  0  0  0  0
    1.7685   -1.9372   -0.8363 H   0  0  0  0  0  0
    3.1485   -1.4853    0.1087 H   0  0  0  0  0  0
    1.7902   -1.8841    2.2259 H   0  0  0  0  0  0
    0.4638   -2.4317    1.2333 H   0  0  0  0  0  0
    1.7677   -4.3586    2.0766 H   0  0  0  0  0  0
    3.2332   -3.7361    1.3262 H   0  0  0  0  0  0
    1.8912   -4.2848    0.3220 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 38 45  1  0  0  0
 38 46  1  0  0  0
 38 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
 41 42  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
 42 53  1  0  0  0
 42 54  1  0  0  0
 42 55  1  0  0  0
M  END
> <s_m_entry_id>
7956

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34135.1726207782

> <r_psp_Prime_Solv_GB>
-5186.25518617887

> <r_psp_Prime_Coulomb>
-26498.509463241

> <r_psp_Prime_vdW>
-4049.50270143282

> <r_psp_Prime_Covalent>
4423.95292473723

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.503094668

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.102566007175

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.74576725581

> <r_psp_Prime_Bond_SGB>
49977.7557061974

> <r_psp_Prime_Angle_Covalent>
2227.25726854185

> <r_psp_Prime_Angle_SGB>
-21660.9241573234

> <r_psp_Prime_Torsion_Covalent>
1728.94988893957

> <r_psp_Prime_NB14_LJ>
4241.87814959071

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25538.4487220895

> <r_psp_Prime_NB14_SGB>
-15615.237398362

> <r_psp_Prime_NBShort_LJ>
-7875.88672310463

> <r_psp_Prime_NBShort_Lipo>
-2178.503094668

> <r_psp_Prime_NBShort_Elec>
-53054.6561589505

> <r_psp_Prime_NBShort_SGB>
18017.963238255

> <r_psp_Prime_NBLong_LJ>
-415.494127918895

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.69797362009

> <r_psp_Prime_NBLong_SGB>
-1161.34803472026

> <r_psp_Prime_Self_SGB>
-34744.4645402256

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
880

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NAQF0oW0NIM10pKFtPSF0pW0NIMl1bQ0gyXVtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
33.805603

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,478646-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1939

> <i_i_glide_rotatable_bonds>
8

> <r_i_docking_score>
-6.55274599950475

> <r_i_glide_ligand_efficiency>
-0.26210983998019

> <r_i_glide_ligand_efficiency_sa>
-0.766413820639881

> <r_i_glide_ligand_efficiency_ln>
-1.55319717183415

> <r_i_glide_gscore>
-6.55274599950475

> <r_i_glide_evdw>
-30.6315689086914

> <r_i_glide_ecoul>
-0.986048340797424

> <r_i_glide_energy>
-31.6176172494888

> <r_i_glide_einternal>
2.66836309432983

> <r_i_glide_emodel>
-32.9511343543469

> <i_i_glide_confnum>
32

> <i_i_glide_posenum>
173

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
478646

> <s_rge_R1_s_m_title>
478646

> <s_rge_R1_s_m_entry_id>
17597

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.830

> <s_rge_R1_s_m_smiles>
[*]CC(C)(O)CCC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
685

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
830

> <r_rge_R1_r_sd_MW>
102.1748

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.5532

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(C)(O)CCC

> <i_rge_R1_i_sd_canvasUID>
771

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(C)(O)CCC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
714beee09e58e25d5184100196adc536ca42fbf31734870570d4d946

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-32.6812559731261

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.89523936023761

> <r_psp_MMGBSA_dG_Bind_Covalent>
7.98024494232413

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00496092399396275

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.8297769143715

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.8748765631353

> <r_psp_MMGBSA_dG_Bind_vdW>
-38.8064002798869

> <r_psp_Lig_Strain_Energy>
10.6452537544966

> <r_psp_Lig_Strain_Coulomb>
-0.0109109062511195

> <r_psp_Lig_Strain_Covalent>
7.98044581043633

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0441256913613368

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.518320321271261

> <r_psp_Lig_Strain_vdW>
3.238164862944

> <r_psp_Ligand_Energy>
-7.24032407124139

> <r_psp_Ligand_Coulomb>
-34.6984099377394

> <r_psp_Ligand_Covalent>
25.5661539734986

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.14868541614863

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-8.57828237941257

> <r_psp_Ligand_vdW>
12.6188996885606

> <r_psp_Complex_Energy>
-34135.1726207782

> <r_psp_Complex_Coulomb>
-26498.509463241

> <r_psp_Complex_Covalent>
4423.95292473723

> <r_psp_Complex_Hbond>
-550.102566007175

> <r_psp_Complex_Lipo>
-2178.503094668

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5186.25518617887

> <r_psp_Complex_vdW>
-4049.50270143282

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-43.3265097275726

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.88432845402713

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00496092399373538

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.7856512230051

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
29.3931968844081

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-42.0445651428354

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.30725023892504

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.96087535838757

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-7.74643704384143

> <r_i_glide_lipo>
-3.88045572505248

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.96286658930083

> <r_i_glide_erotb>
0.970062011402747

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2432

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   342.480

> <r_qp_dipole>
     4.924

> <r_qp_SASA>
   671.794

> <r_qp_FOSA>
   442.912

> <r_qp_FISA>
    63.899

> <r_qp_PISA>
   164.983

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1198.295

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0202326

> <r_qp_ACxDN^.5/SA>
   0.0083793

> <r_qp_glob>
   0.8121531

> <r_qp_QPpolrz>
    38.883

> <r_qp_QPlogPC16>
    11.652

> <r_qp_QPlogPoct>
    18.596

> <r_qp_QPlogPw>
     8.944

> <r_qp_QPlogPo/w>
     4.753

> <r_qp_QPlogS>
    -5.739

> <r_qp_CIQPlogS>
    -5.134

> <r_qp_QPlogHERG>
    -5.358

> <r_qp_QPPCaco>
  2454.409

> <r_qp_QPlogBB>
    -0.504

> <r_qp_QPPMDCK>
  1305.679

> <r_qp_QPlogKp>
    -1.444

> <r_qp_IP(eV)>
     8.245

> <r_qp_EA(eV)>
     0.298

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.739

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    63.924

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0224666909634156

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,479284
                    3D
 Structure written by MMmdl.
 46 49  0  0  1  0            999 V2000
   -3.3483    1.7378   -0.2534 C   0  0  0  0  0  0
   -2.2063    0.9364   -0.1472 C   0  0  0  0  0  0
   -2.2696   -0.4849   -0.0914 C   0  0  0  0  0  0
   -3.5329   -1.0999   -0.1555 C   0  0  0  0  0  0
   -4.6723   -0.3053   -0.2647 C   0  0  0  0  0  0
   -4.5782    1.0827   -0.3116 C   0  0  0  0  0  0
   -0.9149   -0.9682    0.0236 C   0  0  0  0  0  0
   -0.0702    0.1510    0.0023 C   0  0  0  0  0  0
   -0.8739    1.2709   -0.0743 N   0  0  0  0  0  0
    1.3714    0.2198    0.1446 C   0  0  0  0  0  0
    1.9310    1.3710   -0.2809 N   0  0  0  0  0  0
    2.0194   -0.7227    0.6022 O   0  0  0  0  0  0
    3.3589    1.6942   -0.2444 C   0  0  0  0  0  0
    3.7439    2.8419   -1.2093 C   0  0  0  0  0  0
    5.2400    3.2110   -1.1697 C   0  0  0  0  0  0
    5.7401    3.4655    0.2612 C   0  0  0  0  0  0
    5.4477    2.2644    1.1746 C   0  0  0  0  0  0
    3.9551    1.8801    1.1767 C   0  0  0  0  0  0
   -3.2897    2.8156   -0.2912 H   0  0  0  0  0  0
   -3.6257   -2.1753   -0.1184 H   0  0  0  0  0  0
   -5.6445   -0.7738   -0.3122 H   0  0  0  0  0  0
   -5.4827    1.6673   -0.3959 H   0  0  0  0  0  0
   -0.4880    2.2037   -0.0717 H   0  0  0  0  0  0
    1.3200    2.1168   -0.5788 H   0  0  0  0  0  0
    3.8739    0.8208   -0.6534 H   0  0  0  0  0  0
    3.4646    2.5848   -2.2321 H   0  0  0  0  0  0
    3.1747    3.7334   -0.9409 H   0  0  0  0  0  0
    5.8228    2.4048   -1.6180 H   0  0  0  0  0  0
    5.4198    4.0925   -1.7864 H   0  0  0  0  0  0
    6.8110    3.6717    0.2494 H   0  0  0  0  0  0
    5.2610    4.3590    0.6646 H   0  0  0  0  0  0
    6.0387    1.4085    0.8452 H   0  0  0  0  0  0
    5.7752    2.4836    2.1915 H   0  0  0  0  0  0
    3.4046    2.6715    1.6881 H   0  0  0  0  0  0
    3.8247    0.9730    1.7682 H   0  0  0  0  0  0
   -1.8012   -2.7984    2.1422 O   0  0  0  0  0  0
   -1.0577   -3.2119    1.2528 C   0  0  0  0  0  0
   -0.5460   -2.3840    0.1129 C   0  0  0  0  0  0
    0.2908   -2.9232   -0.8126 C   0  0  0  0  0  0
    0.6976   -4.2398   -0.7688 N   0  0  0  0  0  0
    0.2577   -5.0607    0.2462 C   0  0  0  0  0  0
   -0.5714   -4.6127    1.2175 C   0  0  0  0  0  0
    1.3275   -4.5975   -1.4724 H   0  0  0  0  0  0
    0.6958   -2.3516   -1.6357 H   0  0  0  0  0  0
    0.6215   -6.0773    0.2107 H   0  0  0  0  0  0
   -0.8801   -5.3050    1.9869 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  2  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 39 44  1  0  0  0
 40 41  1  0  0  0
 40 43  1  0  0  0
 41 42  2  0  0  0
 41 45  1  0  0  0
 42 46  1  0  0  0
M  END
> <s_m_entry_id>
7363

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34120.6748610489

> <r_psp_Prime_Solv_GB>
-5189.91843716781

> <r_psp_Prime_Coulomb>
-26480.0307410723

> <r_psp_Prime_vdW>
-4055.03824851088

> <r_psp_Prime_Covalent>
4422.83010377943

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2171.64549511431

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.619508975435

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.728896672832

> <r_psp_Prime_Bond_SGB>
49984.6370441093

> <r_psp_Prime_Angle_Covalent>
2223.02794189908

> <r_psp_Prime_Angle_SGB>
-21659.6722633972

> <r_psp_Prime_Torsion_Covalent>
1731.07326520752

> <r_psp_Prime_NB14_LJ>
4247.57461755308

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25573.5320690439

> <r_psp_Prime_NB14_SGB>
-15629.3674844718

> <r_psp_Prime_NBShort_LJ>
-7887.76260423272

> <r_psp_Prime_NBShort_Lipo>
-2171.64549511431

> <r_psp_Prime_NBShort_Elec>
-53072.5549881008

> <r_psp_Prime_NBShort_SGB>
18028.8173838224

> <r_psp_Prime_NBLong_LJ>
-414.850261831244

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.99217798469

> <r_psp_Prime_NBLong_SGB>
-1164.37329514448

> <r_psp_Prime_Self_SGB>
-34749.9598220861

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
287

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKGMzPU8pW2NIXVtuSF1bY0hdW2NIXTMpYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0001

> <r_epik_Ionization_Penalty_Charging>
  0.0001

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.000133432291290532

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
43.299869

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,479284-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
592

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-9.98747995103909

> <r_i_glide_ligand_efficiency>
-0.399499198041563

> <r_i_glide_ligand_efficiency_sa>
-1.16814274022198

> <r_i_glide_ligand_efficiency_ln>
-2.36733204901832

> <r_i_glide_gscore>
-9.98747995103909

> <r_i_glide_evdw>
-47.2690620422363

> <r_i_glide_ecoul>
-3.49671101570129

> <r_i_glide_energy>
-50.7657730579376

> <r_i_glide_einternal>
5.5720157623291

> <r_i_glide_emodel>
-75.3563933382312

> <i_i_glide_confnum>
13

> <i_i_glide_posenum>
254

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
479284

> <s_rge_R1_s_m_title>
479284

> <s_rge_R1_s_m_entry_id>
16415

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.239

> <s_rge_R1_s_m_smiles>
[*]c1c(O)ccnc1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
166

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
239

> <r_rge_R1_r_sd_MW>
95.0993

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
33.12

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.412

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Oc1ccncc1

> <i_rge_R1_i_sd_canvasUID>
184

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Oc1ccncc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
f08e0f499fd0181bb295a841bcbc0c1e13f86ac49e82fdceac1dfe1e

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-41.2131701321632

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.67907960752927

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.53033613222215

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.521903892253931

> <r_psp_MMGBSA_dG_Bind_Lipo>
-19.9258426946008

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
31.1789668728879

> <r_psp_MMGBSA_dG_Bind_vdW>
-52.7956469428009

> <r_psp_Lig_Strain_Energy>
6.32010712734467

> <r_psp_Lig_Strain_Coulomb>
2.40584903003397

> <r_psp_Lig_Strain_Covalent>
6.5305370003358

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0539322047819968

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.86911920859538

> <r_psp_Lig_Strain_vdW>
-0.693227489647686

> <r_psp_Ligand_Energy>
15.7893498171125

> <r_psp_Ligand_Coulomb>
-15.4358475217558

> <r_psp_Ligand_Covalent>
25.8932418257939

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.19502008222892

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-14.5456236781071

> <r_psp_Ligand_vdW>
21.0725992734104

> <r_psp_Complex_Energy>
-34120.6748610489

> <r_psp_Complex_Coulomb>
-26480.0307410723

> <r_psp_Complex_Covalent>
4422.83010377943

> <r_psp_Complex_Hbond>
-550.619508975435

> <r_psp_Complex_Lipo>
-2171.64549511431

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.91843716781

> <r_psp_Complex_vdW>
-4055.03824851088

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-47.5332772594556

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-8.0849286376033

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.521903892253704

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-19.8719104898137

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
33.0480860814851

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-52.1024194531574

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.64852680528653

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.47279020792979

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.76875638036839

> <r_i_glide_lipo>
-4.59453177870221

> <r_i_glide_hbond>
-0.32

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.85607015175169

> <r_i_glide_erotb>
0.67108173388182

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
4

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   335.405

> <r_qp_dipole>
     9.058

> <r_qp_SASA>
   634.188

> <r_qp_FOSA>
   239.830

> <r_qp_FISA>
   114.217

> <r_qp_PISA>
   280.140

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1097.971

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0747288

> <r_qp_ACxDN^.5/SA>
   0.0136557

> <r_qp_glob>
   0.8115984

> <r_qp_QPpolrz>
    39.178

> <r_qp_QPlogPC16>
    11.852

> <r_qp_QPlogPoct>
    20.965

> <r_qp_QPlogPw>
    12.806

> <r_qp_QPlogPo/w>
     3.267

> <r_qp_QPlogS>
    -5.452

> <r_qp_CIQPlogS>
    -4.762

> <r_qp_QPlogHERG>
    -5.917

> <r_qp_QPPCaco>
   818.043

> <r_qp_QPlogBB>
    -0.713

> <r_qp_QPPMDCK>
   398.173

> <r_qp_QPlogKp>
    -2.446

> <r_qp_IP(eV)>
     7.991

> <r_qp_EA(eV)>
     0.350

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.421

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    88.544

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00424851773579912

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,479284
                    3D
 Structure written by MMmdl.
 46 49  0  0  1  0            999 V2000
   -3.3201    1.7352    0.1231 C   0  0  0  0  0  0
   -2.1805    0.9267    0.0502 C   0  0  0  0  0  0
   -2.2457   -0.4961    0.0187 C   0  0  0  0  0  0
   -3.5159   -1.1012    0.0767 C   0  0  0  0  0  0
   -4.6533   -0.2997    0.1498 C   0  0  0  0  0  0
   -4.5540    1.0878    0.1709 C   0  0  0  0  0  0
   -0.8875   -0.9880   -0.0565 C   0  0  0  0  0  0
   -0.0449    0.1376   -0.0615 C   0  0  0  0  0  0
   -0.8482    1.2578   -0.0089 N   0  0  0  0  0  0
    1.3925    0.2248   -0.2270 C   0  0  0  0  0  0
    1.9541    1.3364    0.2906 N   0  0  0  0  0  0
    2.0331   -0.6645   -0.7889 O   0  0  0  0  0  0
    3.3772    1.6792    0.2463 C   0  0  0  0  0  0
    3.9282    2.0152   -1.1657 C   0  0  0  0  0  0
    5.4148    2.4235   -1.1692 C   0  0  0  0  0  0
    5.7179    3.5313   -0.1480 C   0  0  0  0  0  0
    5.2674    3.1239    1.2640 C   0  0  0  0  0  0
    3.7780    2.7296    1.3106 C   0  0  0  0  0  0
   -3.2572    2.8134    0.1434 H   0  0  0  0  0  0
   -3.6213   -2.1757    0.0718 H   0  0  0  0  0  0
   -5.6281   -0.7629    0.1933 H   0  0  0  0  0  0
   -5.4569    1.6780    0.2286 H   0  0  0  0  0  0
   -0.4607    2.1899   -0.0291 H   0  0  0  0  0  0
    1.3458    2.0400    0.6821 H   0  0  0  0  0  0
    3.9139    0.7765    0.5500 H   0  0  0  0  0  0
    3.7922    1.1697   -1.8412 H   0  0  0  0  0  0
    3.3523    2.8444   -1.5793 H   0  0  0  0  0  0
    6.0292    1.5497   -0.9465 H   0  0  0  0  0  0
    5.7064    2.7507   -2.1680 H   0  0  0  0  0  0
    6.7855    3.7550   -0.1483 H   0  0  0  0  0  0
    5.2128    4.4518   -0.4443 H   0  0  0  0  0  0
    5.8735    2.2844    1.6082 H   0  0  0  0  0  0
    5.4558    3.9392    1.9635 H   0  0  0  0  0  0
    3.1897    3.6349    1.1511 H   0  0  0  0  0  0
    3.5342    2.3661    2.3101 H   0  0  0  0  0  0
   -1.4928   -5.6113   -1.5195 O   0  0  0  0  0  0
   -0.8728   -4.7701   -0.8727 C   0  0  0  0  0  0
   -1.2259   -3.3295   -0.8451 C   0  0  0  0  0  0
   -0.5267   -2.4093   -0.1267 C   0  0  0  0  0  0
    0.5550   -2.8088    0.6401 N   0  0  0  0  0  0
    0.9554   -4.1279    0.6691 C   0  0  0  0  0  0
    0.3058   -5.0844   -0.0338 C   0  0  0  0  0  0
    1.0694   -2.1188    1.1682 H   0  0  0  0  0  0
   -2.0695   -2.9974   -1.4318 H   0  0  0  0  0  0
    1.8196   -4.3357    1.2828 H   0  0  0  0  0  0
    0.6669   -6.1004    0.0253 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  2  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 44  1  0  0  0
 39 40  1  0  0  0
 40 41  1  0  0  0
 40 43  1  0  0  0
 41 42  2  0  0  0
 41 45  1  0  0  0
 42 46  1  0  0  0
M  END
> <s_m_entry_id>
7346

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34156.4132295107

> <r_psp_Prime_Solv_GB>
-5196.42177385631

> <r_psp_Prime_Coulomb>
-26517.2553001303

> <r_psp_Prime_vdW>
-4045.93801231929

> <r_psp_Prime_Covalent>
4420.19656111036

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2170.64310460912

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.099065718412

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.420476534491

> <r_psp_Prime_Bond_SGB>
49982.5031936009

> <r_psp_Prime_Angle_Covalent>
2223.62526322887

> <r_psp_Prime_Angle_SGB>
-21670.0548038411

> <r_psp_Prime_Torsion_Covalent>
1728.15082134699

> <r_psp_Prime_NB14_LJ>
4249.06811673622

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25494.2571554005

> <r_psp_Prime_NB14_SGB>
-15606.3945182763

> <r_psp_Prime_NBShort_LJ>
-7880.34392579975

> <r_psp_Prime_NBShort_Lipo>
-2170.64310460912

> <r_psp_Prime_NBShort_Elec>
-53033.9971633314

> <r_psp_Prime_NBShort_SGB>
18013.9213234721

> <r_psp_Prime_NBLong_LJ>
-414.662203255757

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1022.4847078005

> <r_psp_Prime_NBLong_SGB>
-1170.02559328101

> <r_psp_Prime_Self_SGB>
-34746.371375531

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
270

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKFtjSF1jMz1PKVtuSF1bY0hdW2NIXTMpYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0002

> <r_epik_Ionization_Penalty_Charging>
  0.0002

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.000177640261733674

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
41.611115

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,479284-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
593

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.79345469446459

> <r_i_glide_ligand_efficiency>
-0.351738187778584

> <r_i_glide_ligand_efficiency_sa>
-1.0284886991679

> <r_i_glide_ligand_efficiency_ln>
-2.08431228116066

> <r_i_glide_gscore>
-8.79345469446459

> <r_i_glide_evdw>
-44.0711631774902

> <r_i_glide_ecoul>
-0.847087979316711

> <r_i_glide_energy>
-44.9182511568069

> <r_i_glide_einternal>
1.79885840415955

> <r_i_glide_emodel>
-64.8376240189187

> <i_i_glide_confnum>
70

> <i_i_glide_posenum>
245

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
479284

> <s_rge_R1_s_m_title>
479284

> <s_rge_R1_s_m_entry_id>
16416

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.239

> <s_rge_R1_s_m_smiles>
[*]c1cc(O)ccn1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
166

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
239

> <r_rge_R1_r_sd_MW>
95.0993

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
33.12

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.412

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Oc1ccncc1

> <i_rge_R1_i_sd_canvasUID>
184

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Oc1ccncc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
fa96159ce32782f12ab926330e107e9cbeb2bc1c049eb907396e1a46

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-42.754581780624

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.52660354073669

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.2088656207934

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00146063523072826

> <r_psp_MMGBSA_dG_Bind_Lipo>
-19.1738440568652

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
23.0628146809286

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.3243538494316

> <r_psp_Lig_Strain_Energy>
5.33925401362654

> <r_psp_Lig_Strain_Coulomb>
-1.0876049262087

> <r_psp_Lig_Strain_Covalent>
3.20906648890674

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0263828311988377

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.40373606839799

> <r_psp_Lig_Strain_vdW>
3.59514568812758

> <r_psp_Ligand_Energy>
-18.4076069962439

> <r_psp_Ligand_Coulomb>
-54.8128826466145

> <r_psp_Ligand_Covalent>
26.5811696681534

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-0.944628214773436

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.9328081746442

> <r_psp_Ligand_vdW>
23.7015423716348

> <r_psp_Complex_Energy>
-34156.4132295107

> <r_psp_Complex_Coulomb>
-26517.2553001303

> <r_psp_Complex_Covalent>
4420.19656111036

> <r_psp_Complex_Hbond>
-550.099065718412

> <r_psp_Complex_Lipo>
-2170.64310460912

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5196.42177385631

> <r_psp_Complex_vdW>
-4045.93801231929

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.0938357941995

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-2.43899861456521

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00146063523050088

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-19.2002268880588

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
23.4665507493282

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.9194995375638

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.71018327122496

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.56527490683744

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.1341171334332

> <r_i_glide_lipo>
-5.14209326802654

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.99182180454784

> <r_i_glide_erotb>
0.67108173388182

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
571

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   335.405

> <r_qp_dipole>
    14.763

> <r_qp_SASA>
   641.191

> <r_qp_FOSA>
   239.746

> <r_qp_FISA>
   122.869

> <r_qp_PISA>
   278.577

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1103.589

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.1975008

> <r_qp_ACxDN^.5/SA>
   0.0135065

> <r_qp_glob>
   0.8054698

> <r_qp_QPpolrz>
    39.388

> <r_qp_QPlogPC16>
    11.957

> <r_qp_QPlogPoct>
    22.740

> <r_qp_QPlogPw>
    12.871

> <r_qp_QPlogPo/w>
     3.235

> <r_qp_QPlogS>
    -5.569

> <r_qp_CIQPlogS>
    -4.762

> <r_qp_QPlogHERG>
    -6.008

> <r_qp_QPPCaco>
   677.230

> <r_qp_QPlogBB>
    -0.820

> <r_qp_QPPMDCK>
   324.635

> <r_qp_QPlogKp>
    -2.611

> <r_qp_IP(eV)>
     8.244

> <r_qp_EA(eV)>
     0.946

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.431

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    96.553

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    88.596

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00221554916973036

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,480036
                    3D
 Structure written by MMmdl.
 50 52  0  0  1  0            999 V2000
    1.7359   -5.4487    1.0053 C   0  0  0  0  0  0
    2.0796   -4.1283    0.6944 C   0  0  0  0  0  0
    1.3916   -3.0080    1.2397 C   0  0  0  0  0  0
    0.3248   -3.2454    2.1240 C   0  0  0  0  0  0
   -0.0203   -4.5588    2.4376 C   0  0  0  0  0  0
    0.6722   -5.6342    1.8883 C   0  0  0  0  0  0
    2.0024   -1.8160    0.7088 C   0  0  0  0  0  0
    3.0391   -2.2383   -0.1332 C   0  0  0  0  0  0
    3.0540   -3.6185   -0.1296 N   0  0  0  0  0  0
    3.9237   -1.4309   -0.9520 C   0  0  0  0  0  0
    4.9737   -2.0889   -1.4856 N   0  0  0  0  0  0
    3.7047   -0.2336   -1.1445 O   0  0  0  0  0  0
    6.0113   -1.5000   -2.3352 C   0  0  0  0  0  0
    6.9650   -0.5108   -1.6127 C   0  0  0  0  0  0
    8.0780    0.0503   -2.5196 C   0  0  0  0  0  0
    8.8423   -1.0584   -3.2605 C   0  0  0  0  0  0
    7.8843   -1.9551   -4.0606 C   0  0  0  0  0  0
    6.7713   -2.5533   -3.1774 C   0  0  0  0  0  0
    2.2636   -6.2923    0.5853 H   0  0  0  0  0  0
   -0.2250   -2.4240    2.5592 H   0  0  0  0  0  0
   -0.8385   -4.7464    3.1176 H   0  0  0  0  0  0
    0.3768   -6.6391    2.1528 H   0  0  0  0  0  0
    3.7129   -4.1465   -0.6832 H   0  0  0  0  0  0
    5.1322   -3.0441   -1.2012 H   0  0  0  0  0  0
    5.4861   -0.8965   -3.0801 H   0  0  0  0  0  0
    6.4027    0.3215   -1.1879 H   0  0  0  0  0  0
    7.4409   -1.0282   -0.7782 H   0  0  0  0  0  0
    7.6383    0.7337   -3.2476 H   0  0  0  0  0  0
    8.7727    0.6470   -1.9271 H   0  0  0  0  0  0
    9.5833   -0.6167   -3.9279 H   0  0  0  0  0  0
    9.3989   -1.6634   -2.5430 H   0  0  0  0  0  0
    7.4326   -1.3736   -4.8659 H   0  0  0  0  0  0
    8.4442   -2.7565   -4.5445 H   0  0  0  0  0  0
    7.2342   -3.2764   -2.5038 H   0  0  0  0  0  0
    6.0736   -3.1089   -3.8060 H   0  0  0  0  0  0
   -2.0944    1.0736   -0.8228 N   0  3  0  0  0  0
   -0.8309    1.9435   -0.7355 C   0  0  0  0  0  0
    0.1560    1.4152    0.3281 C   0  0  0  0  0  0
    0.6434    0.0776    0.0058 N   0  0  0  0  0  0
    1.5572   -0.4026    1.0307 C   0  0  0  0  0  0
   -2.7220    1.4347   -1.5267 H   0  0  0  0  0  0
   -0.4129    1.9436   -1.7432 H   0  0  0  0  0  0
   -1.2033    2.9399   -0.4969 H   0  0  0  0  0  0
    1.0054    2.0980    0.3850 H   0  0  0  0  0  0
   -0.3224    1.4138    1.3095 H   0  0  0  0  0  0
    1.1509    0.1189   -0.8675 H   0  0  0  0  0  0
    1.0675   -0.3702    2.0053 H   0  0  0  0  0  0
    2.4114    0.2725    1.0973 H   0  0  0  0  0  0
   -2.5703    1.0634    0.0680 H   0  0  0  0  0  0
   -1.8406    0.1260   -1.0645 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 41  1  0  0  0
 36 49  1  0  0  0
 36 50  1  0  0  0
 37 38  1  0  0  0
 37 42  1  0  0  0
 37 43  1  0  0  0
 38 39  1  0  0  0
 38 44  1  0  0  0
 38 45  1  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 40 47  1  0  0  0
 40 48  1  0  0  0
M  CHG  1  36   1
M  END
> <s_m_entry_id>
7079

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34105.5288077496

> <r_psp_Prime_Solv_GB>
-5247.96420948032

> <r_psp_Prime_Coulomb>
-26413.2397104489

> <r_psp_Prime_vdW>
-4047.62676808009

> <r_psp_Prime_Covalent>
4424.9704271719

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2174.34343095136

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-551.072581973364

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.074726354321

> <r_psp_Prime_Bond_SGB>
49970.8200891397

> <r_psp_Prime_Angle_Covalent>
2224.3150957904

> <r_psp_Prime_Angle_SGB>
-21651.9395956727

> <r_psp_Prime_Torsion_Covalent>
1732.58060502718

> <r_psp_Prime_NB14_LJ>
4238.31557742561

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25568.4406810162

> <r_psp_Prime_NB14_SGB>
-15620.1388438271

> <r_psp_Prime_NBShort_LJ>
-7871.19736022748

> <r_psp_Prime_NBShort_Lipo>
-2174.34343095136

> <r_psp_Prime_NBShort_Elec>
-53026.3008896879

> <r_psp_Prime_NBShort_SGB>
17989.5937865622

> <r_psp_Prime_NBLong_LJ>
-414.744985278213

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1044.62049822282

> <r_psp_Prime_NBLong_SGB>
-1194.8230532407

> <r_psp_Prime_Self_SGB>
-34741.4765924417

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
3

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW05IXVtDSDJdW0NIMl1bTkgyXSljKFtuSF0yKUMoPU8pW05IXVtDSF0zW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTM=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_epik_Ionization_Penalty>
  0.0665

> <r_epik_Ionization_Penalty_Charging>
  0.0027

> <r_epik_Ionization_Penalty_Neutral>
  0.0638

> <r_epik_State_Penalty>
  0.1190

> <r_epik_Charging_Adjusted_Penalty>
0.12167007743323

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
38.772114

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,480036-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2443

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.03387400269103

> <r_i_glide_ligand_efficiency>
-0.305820608812654

> <r_i_glide_ligand_efficiency_sa>
-0.869713130251415

> <r_i_glide_ligand_efficiency_ln>
-1.7008545134939

> <r_i_glide_gscore>
-7.15287400269103

> <r_i_glide_evdw>
-37.7044639587402

> <r_i_glide_ecoul>
-3.85686135292053

> <r_i_glide_energy>
-41.5613253116608

> <r_i_glide_einternal>
3.33082008361816

> <r_i_glide_emodel>
-56.9968620073742

> <i_i_glide_confnum>
298

> <i_i_glide_posenum>
176

> <r_i_glide_eff_state_penalty>
0.119

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
480036

> <s_rge_R1_s_m_title>
480036

> <s_rge_R1_s_m_entry_id>
18015

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.1018

> <s_rge_R1_s_m_smiles>
[*]CNCCN

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
842

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
1018

> <r_rge_R1_r_sd_MW>
74.1249

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
5

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
38.05

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-1.0448

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NCCNC

> <i_rge_R1_i_sd_canvasUID>
959

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NCCNC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
ee6809af0410d34fb93a0e64d69c4bbc04fb5646d06be8eeeb84b599

> <i_psp_number_heavy_atoms>
23

> <r_psp_MMGBSA_dG_Bind>
-26.9700664453048

> <r_psp_MMGBSA_dG_Bind_Coulomb>
49.7064805456394

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.6862773493076

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.974976890183143

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.726042770325

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-19.6783598596639

> <r_psp_MMGBSA_dG_Bind_vdW>
-36.9834448199972

> <r_psp_Lig_Strain_Energy>
9.74073607092726

> <r_psp_Lig_Strain_Coulomb>
4.02246653071826

> <r_psp_Lig_Strain_Covalent>
3.68647821742134

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.00718515927041596

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.206009714516085

> <r_psp_Lig_Strain_vdW>
2.23061587803332

> <r_psp_Ligand_Energy>
16.69229942946

> <r_psp_Ligand_Coulomb>
-4.03037705150511

> <r_psp_Ligand_Covalent>
30.877624001182

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.09275584355011

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-21.7340692580664

> <r_psp_Ligand_vdW>
12.6718775813996

> <r_psp_Complex_Energy>
-34105.5288077496

> <r_psp_Complex_Coulomb>
-26413.2397104489

> <r_psp_Complex_Covalent>
4424.9704271719

> <r_psp_Complex_Hbond>
-551.072581973364

> <r_psp_Complex_Lipo>
-2174.34343095136

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5247.96420948032

> <r_psp_Complex_vdW>
-4047.62676808009

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-36.7108025161797

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
45.6840140148815

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.974976890182916

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.7332279295902

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-19.4723501451463

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-39.2140606980347

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.17261158457847

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.75891737686771

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-6.52160661751652

> <r_i_glide_lipo>
-3.61715440918618

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.19375000213555

> <r_i_glide_erotb>
1.12178280950579

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2391

> <i_qp_#stars>
0

> <i_qp_#amine>
2

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   314.430

> <r_qp_dipole>
     7.689

> <r_qp_SASA>
   649.511

> <r_qp_FOSA>
   358.565

> <r_qp_FISA>
   111.724

> <r_qp_PISA>
   179.222

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1114.543

> <r_qp_donorHB>
     5.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0530384

> <r_qp_ACxDN^.5/SA>
   0.0172135

> <r_qp_glob>
   0.8004046

> <r_qp_QPpolrz>
    35.667

> <r_qp_QPlogPC16>
    11.742

> <r_qp_QPlogPoct>
    21.963

> <r_qp_QPlogPw>
    13.965

> <r_qp_QPlogPo/w>
     1.778

> <r_qp_QPlogS>
    -2.041

> <r_qp_CIQPlogS>
    -1.687

> <r_qp_QPlogHERG>
    -7.069

> <r_qp_QPPCaco>
    53.730

> <r_qp_QPlogBB>
    -0.224

> <r_qp_QPPMDCK>
    25.682

> <r_qp_QPlogKp>
    -6.400

> <r_qp_IP(eV)>
     8.464

> <r_qp_EA(eV)>
     0.496

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.041

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    68.324

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    88.484

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.00113674327412778

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,480036
                    3D
 Structure written by MMmdl.
 50 52  0  0  1  0            999 V2000
   -3.2532   -1.4211    0.1641 C   0  0  0  0  0  0
   -2.1010   -0.6272    0.1751 C   0  0  0  0  0  0
   -0.8012   -1.1611   -0.0564 C   0  0  0  0  0  0
   -0.6783   -2.5404   -0.3030 C   0  0  0  0  0  0
   -1.8246   -3.3327   -0.3206 C   0  0  0  0  0  0
   -3.0823   -2.7817   -0.0914 C   0  0  0  0  0  0
    0.1340   -0.0705    0.0490 C   0  0  0  0  0  0
   -0.6174    1.0969    0.2593 C   0  0  0  0  0  0
   -1.9353    0.7211    0.3957 N   0  0  0  0  0  0
   -0.2062    2.4645    0.4703 C   0  0  0  0  0  0
    0.9072    2.8155   -0.1981 N   0  0  0  0  0  0
   -0.8629    3.2361    1.1722 O   0  0  0  0  0  0
    1.5583    4.1251   -0.1610 C   0  0  0  0  0  0
    2.2239    4.4820    1.1949 C   0  0  0  0  0  0
    2.9550    5.8388    1.1870 C   0  0  0  0  0  0
    3.9328    5.9672    0.0083 C   0  0  0  0  0  0
    3.2219    5.7224   -1.3324 C   0  0  0  0  0  0
    2.4972    4.3624   -1.3686 C   0  0  0  0  0  0
   -4.2351   -1.0080    0.3428 H   0  0  0  0  0  0
    0.2899   -2.9854   -0.4786 H   0  0  0  0  0  0
   -1.7361   -4.3922   -0.5130 H   0  0  0  0  0  0
   -3.9492   -3.4263   -0.1109 H   0  0  0  0  0  0
   -2.6595    1.3947    0.6009 H   0  0  0  0  0  0
    1.4039    2.0914   -0.6964 H   0  0  0  0  0  0
    0.7641    4.8646   -0.2926 H   0  0  0  0  0  0
    1.4830    4.4831    1.9955 H   0  0  0  0  0  0
    2.9539    3.7095    1.4421 H   0  0  0  0  0  0
    2.2198    6.6436    1.1354 H   0  0  0  0  0  0
    3.4885    5.9774    2.1282 H   0  0  0  0  0  0
    4.3908    6.9572    0.0114 H   0  0  0  0  0  0
    4.7485    5.2524    0.1276 H   0  0  0  0  0  0
    2.4997    6.5211   -1.5092 H   0  0  0  0  0  0
    3.9417    5.7806   -2.1498 H   0  0  0  0  0  0
    3.2584    3.5804   -1.3823 H   0  0  0  0  0  0
    1.9391    4.2768   -2.3026 H   0  0  0  0  0  0
    4.3626   -0.3798    2.5079 N   0  3  0  0  0  0
    3.6797   -0.6794    1.1691 C   0  0  0  0  0  0
    2.3713    0.1291    1.0475 C   0  0  0  0  0  0
    1.4934   -0.2774   -0.0537 N   0  0  0  0  0  0
    2.0757   -0.1976   -1.3906 C   0  0  0  0  0  0
    5.2204   -0.9071    2.5868 H   0  0  0  0  0  0
    4.4247   -0.4148    0.4182 H   0  0  0  0  0  0
    3.5196   -1.7583    1.1656 H   0  0  0  0  0  0
    1.8053   -0.0310    1.9682 H   0  0  0  0  0  0
    2.5667    1.2009    1.0151 H   0  0  0  0  0  0
    1.5877   -0.8851   -2.0828 H   0  0  0  0  0  0
    3.1163   -0.5171   -1.3738 H   0  0  0  0  0  0
    2.1025    0.8270   -1.7624 H   0  0  0  0  0  0
    3.7536   -0.6345    3.2727 H   0  0  0  0  0  0
    4.5771    0.6049    2.5769 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 41  1  0  0  0
 36 49  1  0  0  0
 36 50  1  0  0  0
 37 38  1  0  0  0
 37 42  1  0  0  0
 37 43  1  0  0  0
 38 39  1  0  0  0
 38 44  1  0  0  0
 38 45  1  0  0  0
 39 40  1  0  0  0
 40 46  1  0  0  0
 40 47  1  0  0  0
 40 48  1  0  0  0
M  CHG  1  36   1
M  END
> <s_m_entry_id>
7082

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34117.2612002389

> <r_psp_Prime_Solv_GB>
-5257.72344032746

> <r_psp_Prime_Coulomb>
-26412.5971515637

> <r_psp_Prime_vdW>
-4043.83931114872

> <r_psp_Prime_Covalent>
4418.85417719393

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2174.83328889306

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.869651512374

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.421601473664

> <r_psp_Prime_Bond_SGB>
49974.6858630756

> <r_psp_Prime_Angle_Covalent>
2223.18234721197

> <r_psp_Prime_Angle_SGB>
-21653.0759975698

> <r_psp_Prime_Torsion_Covalent>
1727.25022850829

> <r_psp_Prime_NB14_LJ>
4240.69182377307

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25558.047626274

> <r_psp_Prime_NB14_SGB>
-15628.2637122728

> <r_psp_Prime_NBShort_LJ>
-7869.87327448383

> <r_psp_Prime_NBShort_Lipo>
-2174.83328889306

> <r_psp_Prime_NBShort_Elec>
-53028.4381846046

> <r_psp_Prime_NBShort_SGB>
18002.8460164331

> <r_psp_Prime_NBLong_LJ>
-414.65786043797

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1057.79340676682

> <r_psp_Prime_NBLong_SGB>
-1209.48999715599

> <r_psp_Prime_Self_SGB>
-34744.4256128375

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
6

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oW0NIM10pW0NIMl1bQ0gyXVtOSDJdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0011

> <r_epik_Ionization_Penalty_Charging>
  0.0011

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.00109605099301122

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
36.894136

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,480036-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2442

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-7.65260335430327

> <r_i_glide_ligand_efficiency>
-0.332721884969708

> <r_i_glide_ligand_efficiency_sa>
-0.94621678115037

> <r_i_glide_ligand_efficiency_ln>
-1.85046888104132

> <r_i_glide_gscore>
-7.65260335430327

> <r_i_glide_evdw>
-34.0289916992188

> <r_i_glide_ecoul>
-3.1222083568573

> <r_i_glide_energy>
-37.151200056076

> <r_i_glide_einternal>
5.6153883934021

> <r_i_glide_emodel>
-48.9957720428178

> <i_i_glide_confnum>
62

> <i_i_glide_posenum>
193

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
480036

> <s_rge_R1_s_m_title>
480036

> <s_rge_R1_s_m_entry_id>
18014

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.1018

> <s_rge_R1_s_m_smiles>
[*]N(C)CCN

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
842

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
1018

> <r_rge_R1_r_sd_MW>
74.1249

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
5

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
38.05

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-1.0448

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NCCNC

> <i_rge_R1_i_sd_canvasUID>
959

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NCCNC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
f20f0d192b6bccae2e362d606cab51a55fde02bdc8e7c496fc68bc05

> <i_psp_number_heavy_atoms>
23

> <r_psp_MMGBSA_dG_Bind>
-39.2471884446277

> <r_psp_MMGBSA_dG_Bind_Coulomb>
48.7252220492446

> <r_psp_MMGBSA_dG_Bind_Covalent>
0.36997168749258

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.772046429192983

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.8199847222431

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-31.6614218922605

> <r_psp_MMGBSA_dG_Bind_vdW>
-33.0889291375861

> <r_psp_Lig_Strain_Energy>
6.56448038835323

> <r_psp_Lig_Strain_Coulomb>
-0.410388380768577

> <r_psp_Lig_Strain_Covalent>
0.370172555604814

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.122741497960793

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.192500288404688

> <r_psp_Lig_Strain_vdW>
6.28945442715154

> <r_psp_Ligand_Energy>
17.2370289394849

> <r_psp_Ligand_Coulomb>
-2.4065596699415

> <r_psp_Ligand_Covalent>
28.0776796850253

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.4886718333376

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-19.5102380726127

> <r_psp_Ligand_vdW>
12.5648188303513

> <r_psp_Complex_Energy>
-34117.2612002389

> <r_psp_Complex_Coulomb>
-26412.5971515637

> <r_psp_Complex_Covalent>
4418.85417719393

> <r_psp_Complex_Hbond>
-550.869651512374

> <r_psp_Complex_Lipo>
-2174.83328889306

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5257.72344032746

> <r_psp_Complex_vdW>
-4043.83931114872

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-45.8116688329319

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
49.1356104299739

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.772046429192756

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.9427262201989

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-31.8539221806641

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-39.3783835647423

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.70639949759251

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.55959924638876

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.49032603974027

> <r_i_glide_lipo>
-3.62295055544258

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.76997183397743

> <r_i_glide_erotb>
0.934819007921496

> <r_i_glide_esite>
-0.0247191343152232

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2167

> <i_qp_#stars>
0

> <i_qp_#amine>
2

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   314.430

> <r_qp_dipole>
     2.634

> <r_qp_SASA>
   601.213

> <r_qp_FOSA>
   311.988

> <r_qp_FISA>
   121.110

> <r_qp_PISA>
   168.115

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1073.245

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0064630

> <r_qp_ACxDN^.5/SA>
   0.0149697

> <r_qp_glob>
   0.8432100

> <r_qp_QPpolrz>
    34.550

> <r_qp_QPlogPC16>
    11.135

> <r_qp_QPlogPoct>
    19.422

> <r_qp_QPlogPw>
    12.101

> <r_qp_QPlogPo/w>
     1.875

> <r_qp_QPlogS>
    -1.728

> <r_qp_CIQPlogS>
    -1.955

> <r_qp_QPlogHERG>
    -6.323

> <r_qp_QPPCaco>
    43.774

> <r_qp_QPlogBB>
    -0.137

> <r_qp_QPPMDCK>
    20.579

> <r_qp_QPlogKp>
    -6.708

> <r_qp_IP(eV)>
     8.307

> <r_qp_EA(eV)>
     0.495

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.185

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    67.296

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    75.954

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.00115049248742049

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,480091
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
   -3.3324   -1.7014    0.0374 C   0  0  0  0  0  0
   -2.2728   -0.7897   -0.0276 C   0  0  0  0  0  0
   -0.9061   -1.1929   -0.0088 C   0  0  0  0  0  0
   -0.6252   -2.5684    0.0975 C   0  0  0  0  0  0
   -1.6773   -3.4798    0.1644 C   0  0  0  0  0  0
   -3.0007   -3.0522    0.1323 C   0  0  0  0  0  0
   -0.0957    0.0023   -0.0943 C   0  0  0  0  0  0
   -0.9908    1.0845   -0.1512 C   0  0  0  0  0  0
   -2.2732    0.5804   -0.1205 N   0  0  0  0  0  0
   -0.7251    2.4930   -0.3490 C   0  0  0  0  0  0
   -1.6165    3.3191    0.2347 N   0  0  0  0  0  0
    0.2514    2.8807   -0.9922 O   0  0  0  0  0  0
   -1.5845    4.7823    0.1869 C   0  0  0  0  0  0
   -1.9183    5.4001   -1.1973 C   0  0  0  0  0  0
   -1.9252    6.9420   -1.2008 C   0  0  0  0  0  0
   -2.7923    7.5261   -0.0737 C   0  0  0  0  0  0
   -2.3624    6.9830    1.2985 C   0  0  0  0  0  0
   -2.3724    5.4424    1.3441 C   0  0  0  0  0  0
   -4.3644   -1.3828    0.0183 H   0  0  0  0  0  0
    0.3921   -2.9270    0.1364 H   0  0  0  0  0  0
   -1.4623   -4.5353    0.2456 H   0  0  0  0  0  0
   -3.7913   -3.7864    0.1864 H   0  0  0  0  0  0
   -3.0821    1.1816   -0.1792 H   0  0  0  0  0  0
   -2.4138    2.9104    0.6990 H   0  0  0  0  0  0
   -0.5467    5.0678    0.3788 H   0  0  0  0  0  0
   -1.2143    5.0472   -1.9522 H   0  0  0  0  0  0
   -2.9080    5.0590   -1.5055 H   0  0  0  0  0  0
   -0.9021    7.3057   -1.0938 H   0  0  0  0  0  0
   -2.2765    7.3087   -2.1662 H   0  0  0  0  0  0
   -2.7253    8.6148   -0.0794 H   0  0  0  0  0  0
   -3.8408    7.2831   -0.2529 H   0  0  0  0  0  0
   -1.3596    7.3438    1.5326 H   0  0  0  0  0  0
   -3.0148    7.3812    2.0765 H   0  0  0  0  0  0
   -3.4118    5.1135    1.2963 H   0  0  0  0  0  0
   -1.9792    5.1092    2.3059 H   0  0  0  0  0  0
    4.3993   -1.9111   -1.4636 C   0  0  0  0  0  0
    3.5504   -0.8808   -0.7427 C   0  0  0  0  0  0
    2.1536   -0.9463   -0.7887 C   0  0  0  0  0  0
    1.4045    0.0257   -0.1131 C   0  0  0  0  0  0
    1.9962    1.0242    0.5978 N   0  0  0  0  0  0
    3.3513    1.0773    0.6321 C   0  0  0  0  0  0
    4.1612    0.1479   -0.0201 C   0  0  0  0  0  0
    3.7950   -2.6949   -1.9217 H   0  0  0  0  0  0
    5.0901   -2.3820   -0.7635 H   0  0  0  0  0  0
    4.9965   -1.4310   -2.2394 H   0  0  0  0  0  0
    1.6639   -1.7273   -1.3514 H   0  0  0  0  0  0
    3.7869    1.8862    1.1997 H   0  0  0  0  0  0
    5.2372    0.2265    0.0343 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 42  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 38 46  1  0  0  0
 39 40  2  0  0  0
 40 41  1  0  0  0
 41 42  2  0  0  0
 41 47  1  0  0  0
 42 48  1  0  0  0
M  END
> <s_m_entry_id>
7934

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34121.0213967539

> <r_psp_Prime_Solv_GB>
-5185.40303946146

> <r_psp_Prime_Coulomb>
-26482.782252632

> <r_psp_Prime_vdW>
-4047.57834978884

> <r_psp_Prime_Covalent>
4417.73464683212

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.62795029179

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.111917424406

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.773043073766

> <r_psp_Prime_Bond_SGB>
49972.5077132704

> <r_psp_Prime_Angle_Covalent>
2223.02637096672

> <r_psp_Prime_Angle_SGB>
-21657.458190476

> <r_psp_Prime_Torsion_Covalent>
1726.93523279163

> <r_psp_Prime_NB14_LJ>
4249.67634625343

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25554.3095309546

> <r_psp_Prime_NB14_SGB>
-15619.7977397419

> <r_psp_Prime_NBShort_LJ>
-7882.4658104134

> <r_psp_Prime_NBShort_Lipo>
-2176.62795029179

> <r_psp_Prime_NBShort_Elec>
-53055.3290098803

> <r_psp_Prime_NBShort_SGB>
18022.5693189728

> <r_psp_Prime_NBLong_LJ>
-414.788885628861

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.23722629378

> <r_psp_Prime_NBLong_SGB>
-1161.69452644997

> <r_psp_Prime_Self_SGB>
-34741.5296150367

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
858

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKFtjSF1jM1tDSDNdKW5bY0hdW2NIXTMpYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0101

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0101

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
41.660936

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,480091-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
596

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.41259654354816

> <r_i_glide_ligand_efficiency>
-0.336503861741926

> <r_i_glide_ligand_efficiency_sa>
-0.983943259654792

> <r_i_glide_ligand_efficiency_ln>
-1.99403748599569

> <r_i_glide_gscore>
-8.41259654354816

> <r_i_glide_evdw>
-40.9446868896484

> <r_i_glide_ecoul>
-1.73380601406097

> <r_i_glide_energy>
-42.6784929037094

> <r_i_glide_einternal>
2.121741771698

> <r_i_glide_emodel>
-60.6265981491088

> <i_i_glide_confnum>
13

> <i_i_glide_posenum>
14

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
480091

> <s_rge_R1_s_m_title>
480091

> <s_rge_R1_s_m_entry_id>
16419

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.240

> <s_rge_R1_s_m_smiles>
[*]c1cc(C)ccn1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
167

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
240

> <r_rge_R1_r_sd_MW>
93.1265

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
12.89

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.1656

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1ccncc1

> <i_rge_R1_i_sd_canvasUID>
185

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1ccncc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
21040b5886743be772edd3c3d7677ffd0031cb94560d0b760d2d1a62

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-39.1180820528243

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-1.87295726798038

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.72673466206106

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0143123412249224

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.4840508290481

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
29.8337394067703

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.3072356833031

> <r_psp_Lig_Strain_Energy>
7.35523652403784

> <r_psp_Lig_Strain_Coulomb>
4.13404681817017

> <r_psp_Lig_Strain_Covalent>
3.72693553017421

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0894861296174114

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.77217207816484

> <r_psp_Lig_Strain_vdW>
1.17694012424088

> <r_psp_Ligand_Energy>
13.3477260326979

> <r_psp_Ligand_Coulomb>
-21.9934814209949

> <r_psp_Ligand_Covalent>
23.601386348646

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.61926712526591

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-8.68499850564457

> <r_psp_Ligand_vdW>
22.0440867359572

> <r_psp_Complex_Energy>
-34121.0213967539

> <r_psp_Complex_Coulomb>
-26482.782252632

> <r_psp_Complex_Covalent>
4417.73464683212

> <r_psp_Complex_Hbond>
-550.111917424406

> <r_psp_Complex_Lipo>
-2176.62795029179

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5185.40303946146

> <r_psp_Complex_vdW>
-4047.57834978884

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-46.4733185768127

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.00700408619014

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.014312341224695

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.5735369586605

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
31.6059114849377

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-47.4841758075486

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.56472328211297

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.34708492316946

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.27215772084176

> <r_i_glide_lipo>
-4.66847697918943

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.11493933060996

> <r_i_glide_erotb>
0.678125012842797

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1212

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   333.432

> <r_qp_dipole>
     4.784

> <r_qp_SASA>
   658.937

> <r_qp_FOSA>
   324.925

> <r_qp_FISA>
    57.818

> <r_qp_PISA>
   276.194

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1141.313

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0200546

> <r_qp_ACxDN^.5/SA>
   0.0075117

> <r_qp_glob>
   0.8015384

> <r_qp_QPpolrz>
    40.875

> <r_qp_QPlogPC16>
    11.627

> <r_qp_QPlogPoct>
    18.230

> <r_qp_QPlogPw>
     9.513

> <r_qp_QPlogPo/w>
     4.693

> <r_qp_QPlogS>
    -6.494

> <r_qp_CIQPlogS>
    -5.353

> <r_qp_QPlogHERG>
    -6.060

> <r_qp_QPPCaco>
  2802.909

> <r_qp_QPlogBB>
    -0.157

> <r_qp_QPPMDCK>
  1507.170

> <r_qp_QPlogKp>
    -1.420

> <r_qp_IP(eV)>
     8.311

> <r_qp_EA(eV)>
     0.502

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.866

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    57.395

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00406778804558609

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,480133
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.2852   -1.7083    0.1703 C   0  0  0  0  0  0
   -2.2393   -0.7839    0.0717 C   0  0  0  0  0  0
   -0.8697   -1.1733    0.0463 C   0  0  0  0  0  0
   -0.5660   -2.5440    0.1341 C   0  0  0  0  0  0
   -1.6045   -3.4678    0.2360 C   0  0  0  0  0  0
   -2.9336   -3.0553    0.2523 C   0  0  0  0  0  0
   -0.0780    0.0282   -0.0654 C   0  0  0  0  0  0
   -0.9773    1.1046   -0.0833 C   0  0  0  0  0  0
   -2.2547    0.5874   -0.0211 N   0  0  0  0  0  0
   -0.7128    2.5178   -0.2595 C   0  0  0  0  0  0
   -1.6598    3.3371    0.2408 N   0  0  0  0  0  0
    0.3172    2.9173   -0.8041 O   0  0  0  0  0  0
   -1.6294    4.8008    0.2075 C   0  0  0  0  0  0
   -1.8035    5.4319   -1.2000 C   0  0  0  0  0  0
   -1.8127    6.9737   -1.1888 C   0  0  0  0  0  0
   -2.8042    7.5469   -0.1631 C   0  0  0  0  0  0
   -2.5358    6.9885    1.2435 C   0  0  0  0  0  0
   -2.5488    5.4478    1.2711 C   0  0  0  0  0  0
   -4.3208   -1.4021    0.1859 H   0  0  0  0  0  0
    0.4585   -2.8850    0.1271 H   0  0  0  0  0  0
   -1.3747   -4.5211    0.3042 H   0  0  0  0  0  0
   -3.7129   -3.7991    0.3322 H   0  0  0  0  0  0
   -3.0710    1.1807   -0.0509 H   0  0  0  0  0  0
   -2.5037    2.9234    0.6086 H   0  0  0  0  0  0
   -0.6218    5.0864    0.5213 H   0  0  0  0  0  0
   -1.0175    5.0877   -1.8734 H   0  0  0  0  0  0
   -2.7506    5.0933   -1.6227 H   0  0  0  0  0  0
   -0.8093    7.3373   -0.9618 H   0  0  0  0  0  0
   -2.0507    7.3495   -2.1847 H   0  0  0  0  0  0
   -2.7374    8.6354   -0.1493 H   0  0  0  0  0  0
   -3.8250    7.3070   -0.4645 H   0  0  0  0  0  0
   -1.5670    7.3466    1.5954 H   0  0  0  0  0  0
   -3.2749    7.3774    1.9450 H   0  0  0  0  0  0
   -3.5750    5.1193    1.0981 H   0  0  0  0  0  0
   -2.2716    5.1038    2.2687 H   0  0  0  0  0  0
    4.8755    2.5487    2.2269 N   0  0  0  0  0  0
    4.2839    1.8352    1.5340 C   0  0  0  0  0  0
    3.5396    0.9382    0.6630 C   0  0  0  0  0  0
    2.1426    0.9160    0.7101 C   0  0  0  0  0  0
    1.4155    0.0658   -0.1316 C   0  0  0  0  0  0
    2.1054   -0.7829   -1.0044 C   0  0  0  0  0  0
    3.4993   -0.7653   -1.0526 C   0  0  0  0  0  0
    4.2169    0.0954   -0.2224 C   0  0  0  0  0  0
    1.6134    1.5603    1.3992 H   0  0  0  0  0  0
    1.5629   -1.4530   -1.6554 H   0  0  0  0  0  0
    4.0235   -1.4187   -1.7344 H   0  0  0  0  0  0
    5.2970    0.0985   -0.2731 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  3  0  0  0
 37 38  1  0  0  0
 38 43  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 39 44  1  0  0  0
 40 41  2  0  0  0
 41 42  1  0  0  0
 41 45  1  0  0  0
 42 43  2  0  0  0
 42 46  1  0  0  0
 43 47  1  0  0  0
M  END
> <s_m_entry_id>
7772

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34108.4277051826

> <r_psp_Prime_Solv_GB>
-5190.54968031522

> <r_psp_Prime_Coulomb>
-26463.9675765847

> <r_psp_Prime_vdW>
-4047.4108624679

> <r_psp_Prime_Covalent>
4417.25935898163

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.39285134395

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.113559464855

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.173136184081

> <r_psp_Prime_Bond_SGB>
49971.1298816173

> <r_psp_Prime_Angle_Covalent>
2222.1327700724

> <r_psp_Prime_Angle_SGB>
-21650.8541592014

> <r_psp_Prime_Torsion_Covalent>
1726.95345272515

> <r_psp_Prime_NB14_LJ>
4247.75974833285

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25583.7477411999

> <r_psp_Prime_NB14_SGB>
-15627.7716952375

> <r_psp_Prime_NBShort_LJ>
-7880.27335887563

> <r_psp_Prime_NBShort_Lipo>
-2177.39285134395

> <r_psp_Prime_NBShort_Elec>
-53068.4882470676

> <r_psp_Prime_NBShort_SGB>
18024.1483619371

> <r_psp_Prime_NBLong_LJ>
-414.897251925116

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1020.77292928298

> <r_psp_Prime_NBLong_SGB>
-1165.44869776476

> <r_psp_Prime_Self_SGB>
-34741.7533716659

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
696

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKFtjSF1jM0MjTilbY0hdW2NIXVtjSF0zKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
41.153095

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,480133-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-9.55168313997738

> <r_i_glide_ligand_efficiency>
-0.367372428460669

> <r_i_glide_ligand_efficiency_sa>
-1.08833937377403

> <r_i_glide_ligand_efficiency_ln>
-2.24318144379497

> <r_i_glide_gscore>
-9.55168313997738

> <r_i_glide_evdw>
-43.9115562438965

> <r_i_glide_ecoul>
-1.10673689842224

> <r_i_glide_energy>
-45.0182931423187

> <r_i_glide_einternal>
3.74358296394348

> <r_i_glide_emodel>
-65.1772512480785

> <i_i_glide_confnum>
65

> <i_i_glide_posenum>
235

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
480133

> <s_rge_R1_s_m_title>
480133

> <s_rge_R1_s_m_entry_id>
15963

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.53

> <s_rge_R1_s_m_smiles>
[*]c1cc(C#N)ccc1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
1

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
53

> <r_rge_R1_r_sd_MW>
103.1213

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
8

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
23.79

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.7089

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
N#Cc1ccccc1

> <i_rge_R1_i_sd_canvasUID>
1

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
N#Cc1ccccc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
435d6cfc4e8ced22cac327c4722261f023dc47da080b3aad7914df96

> <i_psp_number_heavy_atoms>
26

> <r_psp_MMGBSA_dG_Bind>
-43.1725461544265

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.08737391391332

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.09415708016149

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0159543816743053

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.3720184737613

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
26.3429616095436

> <r_psp_MMGBSA_dG_Bind_vdW>
-44.1343180746853

> <r_psp_Lig_Strain_Energy>
8.14483522905803

> <r_psp_Lig_Strain_Coulomb>
-1.28281128581225

> <r_psp_Lig_Strain_Covalent>
4.09435794827412

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.017668508506252

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.855186202483054

> <r_psp_Lig_Strain_vdW>
4.49577087261931

> <r_psp_Ligand_Energy>
29.9958817056279

> <r_psp_Ligand_Coulomb>
-0.964388727824876

> <r_psp_Ligand_Covalent>
22.7586760800576

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.49620053271235

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.3408615621703

> <r_psp_Ligand_vdW>
20.0386564482778

> <r_psp_Complex_Energy>
-34108.4277051826

> <r_psp_Complex_Coulomb>
-26463.9675765847

> <r_psp_Complex_Covalent>
4417.25935898163

> <r_psp_Complex_Hbond>
-550.113559464855

> <r_psp_Complex_Lipo>
-2177.39285134395

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.54968031522

> <r_psp_Complex_vdW>
-4047.4108624679

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-51.3173813834364

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-2.80456262814187

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0159543816740779

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.3543499652501

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
25.4877754070621

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.6300889473091

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.66048254440102

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.49072381660153

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.1389308036888

> <r_i_glide_lipo>
-5.14760763073362

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.68603603510189

> <r_i_glide_erotb>
0.643548872816286

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
42

> <i_qp_#stars>
2

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   343.427

> <r_qp_dipole>
     9.845

> <r_qp_SASA>
   668.415

> <r_qp_FOSA>
   237.302

> <r_qp_FISA>
   117.434

> <r_qp_PISA>
   313.679

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1156.249

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0838235

> <r_qp_ACxDN^.5/SA>
   0.0084631

> <r_qp_glob>
   0.7970511

> <r_qp_QPpolrz>
    41.188

> <r_qp_QPlogPC16>
    12.462

> <r_qp_QPlogPoct>
    19.793

> <r_qp_QPlogPw>
    10.468

> <r_qp_QPlogPo/w>
     4.221

> <r_qp_QPlogS>
    -7.344

> <r_qp_CIQPlogS>
    -6.373

> <r_qp_QPlogHERG>
    -6.312

> <r_qp_QPPCaco>
   762.560

> <r_qp_QPlogBB>
    -0.850

> <r_qp_QPPMDCK>
   369.065

> <r_qp_QPlogKp>
    -2.291

> <r_qp_IP(eV)>
     8.547

> <r_qp_EA(eV)>
     0.734

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.775

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    72.933

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
26

> <r_qp_Jm>
7.96914993397757e-005

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,480155
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.3085   -1.6979    0.0352 C   0  0  0  0  0  0
   -2.2499   -0.7853   -0.0326 C   0  0  0  0  0  0
   -0.8827   -1.1867   -0.0222 C   0  0  0  0  0  0
   -0.6005   -2.5629    0.0733 C   0  0  0  0  0  0
   -1.6512   -3.4755    0.1434 C   0  0  0  0  0  0
   -2.9753   -3.0488    0.1231 C   0  0  0  0  0  0
   -0.0724    0.0105   -0.1083 C   0  0  0  0  0  0
   -0.9706    1.0912   -0.1569 C   0  0  0  0  0  0
   -2.2519    0.5848   -0.1220 N   0  0  0  0  0  0
   -0.7117    2.5014   -0.3525 C   0  0  0  0  0  0
   -1.5987    3.3228    0.2444 N   0  0  0  0  0  0
    0.2541    2.8951   -1.0079 O   0  0  0  0  0  0
   -1.5747    4.7860    0.1953 C   0  0  0  0  0  0
   -1.9142    5.4006   -1.1890 C   0  0  0  0  0  0
   -1.9283    6.9422   -1.1946 C   0  0  0  0  0  0
   -2.7951    7.5251   -0.0667 C   0  0  0  0  0  0
   -2.3621    6.9844    1.3055 C   0  0  0  0  0  0
   -2.3651    5.4438    1.3522 C   0  0  0  0  0  0
   -4.3406   -1.3796    0.0222 H   0  0  0  0  0  0
    0.4177   -2.9209    0.0947 H   0  0  0  0  0  0
   -1.4347   -4.5314    0.2155 H   0  0  0  0  0  0
   -3.7648   -3.7839    0.1786 H   0  0  0  0  0  0
   -3.0622    1.1847   -0.1749 H   0  0  0  0  0  0
   -2.3899    2.9101    0.7157 H   0  0  0  0  0  0
   -0.5380    5.0764    0.3856 H   0  0  0  0  0  0
   -1.2103    5.0510   -1.9454 H   0  0  0  0  0  0
   -2.9029    5.0540   -1.4943 H   0  0  0  0  0  0
   -0.9065    7.3113   -1.0911 H   0  0  0  0  0  0
   -2.2839    7.3049   -2.1598 H   0  0  0  0  0  0
   -2.7311    8.6138   -0.0744 H   0  0  0  0  0  0
   -3.8431    7.2790   -0.2441 H   0  0  0  0  0  0
   -1.3611    7.3505    1.5387 H   0  0  0  0  0  0
   -3.0167    7.3799    2.0832 H   0  0  0  0  0  0
   -3.4031    5.1106    1.3036 H   0  0  0  0  0  0
   -1.9711    5.1126    2.3142 H   0  0  0  0  0  0
    4.0565    2.2558    1.2210 C   0  0  0  0  0  0
    3.3957    1.0838    0.5217 C   0  0  0  0  0  0
    4.1459    0.0750   -0.0915 C   0  0  0  0  0  0
    3.4292   -0.9538   -0.7074 C   0  0  0  0  0  0
    2.0707   -0.9904   -0.7242 N   0  0  0  0  0  0
    1.4294    0.0398   -0.1081 C   0  0  0  0  0  0
    2.0364    1.0785    0.5285 N   0  0  0  0  0  0
    5.1441    2.1979    1.1629 H   0  0  0  0  0  0
    3.7743    2.2787    2.2743 H   0  0  0  0  0  0
    3.7444    3.1955    0.7637 H   0  0  0  0  0  0
    5.2261    0.0858   -0.0921 H   0  0  0  0  0  0
    3.9415   -1.7674   -1.1995 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 42  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 38 46  1  0  0  0
 39 40  2  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 41 42  2  0  0  0
M  END
> <s_m_entry_id>
7775

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34114.7894210709

> <r_psp_Prime_Solv_GB>
-5186.1779411857

> <r_psp_Prime_Coulomb>
-26480.5389943427

> <r_psp_Prime_vdW>
-4046.30559824493

> <r_psp_Prime_Covalent>
4420.32659535466

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.71462544235

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.12632322233

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.37870165244

> <r_psp_Prime_Bond_SGB>
49971.2069417613

> <r_psp_Prime_Angle_Covalent>
2223.23852935515

> <r_psp_Prime_Angle_SGB>
-21657.0921377725

> <r_psp_Prime_Torsion_Covalent>
1728.70936434706

> <r_psp_Prime_NB14_LJ>
4249.47310015697

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25557.1422130922

> <r_psp_Prime_NB14_SGB>
-15621.8097206917

> <r_psp_Prime_NBShort_LJ>
-7881.0419651917

> <r_psp_Prime_NBShort_Lipo>
-2175.71462544235

> <r_psp_Prime_NBShort_Elec>
-53055.1787033237

> <r_psp_Prime_NBShort_SGB>
18023.815763775

> <r_psp_Prime_NBLong_LJ>
-414.736733210204

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.49749588882

> <r_psp_Prime_NBLong_SGB>
-1161.97397982266

> <r_psp_Prime_Self_SGB>
-34740.324808435

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
699

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11jMVtjSF1bY0hdbmMobjEpLWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
47.645842

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,480155-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
600

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.9712188693498

> <r_i_glide_ligand_efficiency>
-0.358848754773992

> <r_i_glide_ligand_efficiency_sa>
-1.04928012316892

> <r_i_glide_ligand_efficiency_ln>
-2.1264477177709

> <r_i_glide_gscore>
-8.9712188693498

> <r_i_glide_evdw>
-40.7318534851074

> <r_i_glide_ecoul>
-1.80228543281555

> <r_i_glide_energy>
-42.534138917923

> <r_i_glide_einternal>
1.67273557186127

> <r_i_glide_emodel>
-62.1015317577004

> <i_i_glide_confnum>
24

> <i_i_glide_posenum>
161

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
480155

> <s_rge_R1_s_m_title>
480155

> <s_rge_R1_s_m_entry_id>
16423

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.241

> <s_rge_R1_s_m_smiles>
[*]c1nc(C)ccn1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
168

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
241

> <r_rge_R1_r_sd_MW>
94.1145

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
25.78

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.3339

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1ccncn1

> <i_rge_R1_i_sd_canvasUID>
186

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1ccncn1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
5c34262f2f830bb37c5a536306640aa3fb031308250cce241e174fe4

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-39.9518715545346

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.52579100549337

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.69243189448298

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0287181391488502

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.9323129625645

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
32.0637102950459

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.2211916367537

> <r_psp_Lig_Strain_Energy>
5.30161284209308

> <r_psp_Lig_Strain_Coulomb>
0.39436588807181

> <r_psp_Lig_Strain_Covalent>
1.69263276259639

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0189652570217558

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.0627714904435948

> <r_psp_Lig_Strain_vdW>
3.17080795800307

> <r_psp_Ligand_Energy>
20.4134912174096

> <r_psp_Ligand_Coulomb>
-17.0973893942107

> <r_psp_Ligand_Covalent>
28.2276376387628

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.25768014230321

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.6898711181509

> <r_psp_Ligand_vdW>
22.2307942333115

> <r_psp_Complex_Energy>
-34114.7894210709

> <r_psp_Complex_Coulomb>
-26480.5389943427

> <r_psp_Complex_Covalent>
4420.32659535466

> <r_psp_Complex_Hbond>
-550.12632322233

> <r_psp_Complex_Lipo>
-2175.71462544235

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5186.1779411857

> <r_psp_Complex_vdW>
-4046.30559824493

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-45.2534843965768

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.92015689360414

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0287181391486229

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.9133477055379

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
32.0009388046037

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.3919995947613

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.59807486218138

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.39711229327208

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.46979081940216

> <r_i_glide_lipo>
-4.94190426260951

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.39696273442752

> <r_i_glide_erotb>
0.67458361686494

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
343

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   334.420

> <r_qp_dipole>
     4.970

> <r_qp_SASA>
   653.636

> <r_qp_FOSA>
   319.525

> <r_qp_FISA>
    61.480

> <r_qp_PISA>
   272.630

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1133.464

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0217929

> <r_qp_ACxDN^.5/SA>
   0.0097362

> <r_qp_glob>
   0.8043303

> <r_qp_QPpolrz>
    40.527

> <r_qp_QPlogPC16>
    11.549

> <r_qp_QPlogPoct>
    18.694

> <r_qp_QPlogPw>
    10.485

> <r_qp_QPlogPo/w>
     4.224

> <r_qp_QPlogS>
    -6.092

> <r_qp_CIQPlogS>
    -5.012

> <r_qp_QPlogHERG>
    -5.998

> <r_qp_QPPCaco>
  2587.508

> <r_qp_QPlogBB>
    -0.191

> <r_qp_QPPMDCK>
  1382.376

> <r_qp_QPlogKp>
    -1.500

> <r_qp_IP(eV)>
     8.325

> <r_qp_EA(eV)>
     0.595

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.672

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    66.849

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00855637880212733

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,480331
                    3D
 Structure written by MMmdl.
 52 55  0  0  1  0            999 V2000
   -3.5379   -1.7281   -0.0035 C   0  0  0  0  0  0
   -2.4200   -0.8866   -0.0162 C   0  0  0  0  0  0
   -1.0864   -1.3826    0.0134 C   0  0  0  0  0  0
   -0.8931   -2.7750    0.0578 C   0  0  0  0  0  0
   -2.0035   -3.6168    0.0713 C   0  0  0  0  0  0
   -3.2960   -3.1011    0.0410 C   0  0  0  0  0  0
   -0.1977   -0.2462   -0.0140 C   0  0  0  0  0  0
   -1.0056    0.8988   -0.0500 C   0  0  0  0  0  0
   -2.3224    0.4837   -0.0591 N   0  0  0  0  0  0
   -0.6037    2.2943   -0.1101 C   0  0  0  0  0  0
   -1.6077    3.1894   -0.0049 N   0  0  0  0  0  0
    0.5792    2.6168   -0.2336 O   0  0  0  0  0  0
   -1.4640    4.6463   -0.0510 C   0  0  0  0  0  0
   -1.0612    5.2225   -1.4352 C   0  0  0  0  0  0
   -0.9670    6.7612   -1.4615 C   0  0  0  0  0  0
   -2.2272    7.4343   -0.8941 C   0  0  0  0  0  0
   -2.5393    6.9272    0.5231 C   0  0  0  0  0  0
   -2.6651    5.3919    0.5791 C   0  0  0  0  0  0
   -4.5463   -1.3414   -0.0272 H   0  0  0  0  0  0
    0.1023   -3.1933    0.0801 H   0  0  0  0  0  0
   -1.8591   -4.6867    0.1048 H   0  0  0  0  0  0
   -4.1337   -3.7832    0.0518 H   0  0  0  0  0  0
   -3.0880    1.1407   -0.0943 H   0  0  0  0  0  0
   -2.5550    2.8435    0.0233 H   0  0  0  0  0  0
   -0.6273    4.8875    0.6102 H   0  0  0  0  0  0
   -0.1079    4.8044   -1.7610 H   0  0  0  0  0  0
   -1.8058    4.9192   -2.1729 H   0  0  0  0  0  0
   -0.0977    7.0783   -0.8831 H   0  0  0  0  0  0
   -0.7910    7.1038   -2.4820 H   0  0  0  0  0  0
   -2.0963    8.5171   -0.8805 H   0  0  0  0  0  0
   -3.0761    7.2372   -1.5505 H   0  0  0  0  0  0
   -1.7500    7.2498    1.2041 H   0  0  0  0  0  0
   -3.4586    7.3874    0.8872 H   0  0  0  0  0  0
   -3.5742    5.1121    0.0440 H   0  0  0  0  0  0
   -2.8003    5.0801    1.6159 H   0  0  0  0  0  0
    5.4076   -0.0883    0.0116 O   0  0  0  0  0  0
    4.1199   -0.6696    0.0109 C   0  0  0  0  0  0
    3.3309   -0.2667    1.2662 C   0  0  0  0  0  0
    1.8568   -0.7181    1.2182 C   0  0  0  0  0  0
    1.1648   -0.2946   -0.0055 N   0  0  0  0  0  0
    1.8681   -0.7421   -1.2139 C   0  0  0  0  0  0
    3.3414   -0.2879   -1.2575 C   0  0  0  0  0  0
    6.0599   -0.7923    0.0232 H   0  0  0  0  0  0
    4.2772   -1.7493    0.0204 H   0  0  0  0  0  0
    3.8002   -0.7160    2.1424 H   0  0  0  0  0  0
    3.3798    0.8092    1.4432 H   0  0  0  0  0  0
    1.7759   -1.8009    1.3255 H   0  0  0  0  0  0
    1.3391   -0.2786    2.0725 H   0  0  0  0  0  0
    1.7906   -1.8271   -1.2981 H   0  0  0  0  0  0
    1.3574   -0.3226   -2.0822 H   0  0  0  0  0  0
    3.3893    0.7856   -1.4506 H   0  0  0  0  0  0
    3.8190   -0.7494   -2.1227 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 38 39  1  0  0  0
 38 45  1  0  0  0
 38 46  1  0  0  0
 39 40  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
 41 49  1  0  0  0
 41 50  1  0  0  0
 42 51  1  0  0  0
 42 52  1  0  0  0
M  END
> <s_m_entry_id>
7268

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34134.3839905076

> <r_psp_Prime_Solv_GB>
-5188.57556084134

> <r_psp_Prime_Coulomb>
-26486.7932864249

> <r_psp_Prime_vdW>
-4050.75597408459

> <r_psp_Prime_Covalent>
4415.60693627013

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.10507050134

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.508500937947

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.436376425809

> <r_psp_Prime_Bond_SGB>
49980.5276766531

> <r_psp_Prime_Angle_Covalent>
2224.82451312176

> <r_psp_Prime_Angle_SGB>
-21659.733718688

> <r_psp_Prime_Torsion_Covalent>
1723.34604672256

> <r_psp_Prime_NB14_LJ>
4243.64921339078

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25524.8454831802

> <r_psp_Prime_NB14_SGB>
-15612.5576054822

> <r_psp_Prime_NBShort_LJ>
-7879.73911941413

> <r_psp_Prime_NBShort_Lipo>
-2177.10507050134

> <r_psp_Prime_NBShort_Elec>
-53028.6159230749

> <r_psp_Prime_NBShort_SGB>
18016.1163484752

> <r_psp_Prime_NBLong_LJ>
-414.666068061241

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.97715346984

> <r_psp_Prime_NBLong_SGB>
-1163.99325970171

> <r_psp_Prime_Self_SGB>
-34748.9350020977

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
192

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oW0NIMl1bQ0gyXTMpW0NIMl1bQ0gyXVtDSF0zW09IXSljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0047

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0047

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
31.907675

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,480331-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
602

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.76528980078999

> <r_i_glide_ligand_efficiency>
-0.3506115920316

> <r_i_glide_ligand_efficiency_sa>
-1.02519451322346

> <r_i_glide_ligand_efficiency_ln>
-2.07763635732602

> <r_i_glide_gscore>
-8.76528980078999

> <r_i_glide_evdw>
-43.4315948486328

> <r_i_glide_ecoul>
-0.84906929731369

> <r_i_glide_energy>
-44.2806641459465

> <r_i_glide_einternal>
2.38808107376099

> <r_i_glide_emodel>
-64.5345380932556

> <i_i_glide_confnum>
143

> <i_i_glide_posenum>
127

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
480331

> <s_rge_R1_s_m_title>
480331

> <s_rge_R1_s_m_entry_id>
16425

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.242

> <s_rge_R1_s_m_smiles>
C1CN([*])CCC1O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
169

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
242

> <r_rge_R1_r_sd_MW>
101.1469

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
32.26

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.7831

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OC1CCNCC1

> <i_rge_R1_i_sd_canvasUID>
187

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OC1CCNCC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
f3dd24406453fbbb45ad6348c5d24f3e54ee6cee1e656203da675ff2

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-39.5731467173682

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.56194607429279

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.03140499758229

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.410895854766522

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.9580108101827

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.7587347998851

> <r_psp_MMGBSA_dG_Bind_vdW>
-41.4324337755052

> <r_psp_Lig_Strain_Energy>
8.64747584079319

> <r_psp_Lig_Strain_Coulomb>
-0.230505410370903

> <r_psp_Lig_Strain_Covalent>
4.03160586569489

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.052899715147767

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.12687930865809

> <r_psp_Lig_Strain_vdW>
4.77239579195892

> <r_psp_Ligand_Energy>
0.440196943607134

> <r_psp_Ligand_Coulomb>
-22.3155264076333

> <r_psp_Ligand_Covalent>
21.1690054511419

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.62242735367707

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.7825152786339

> <r_psp_Ligand_vdW>
13.9916605324096

> <r_psp_Complex_Energy>
-34134.3839905076

> <r_psp_Complex_Coulomb>
-26486.7932864249

> <r_psp_Complex_Covalent>
4415.60693627013

> <r_psp_Complex_Hbond>
-550.508500937947

> <r_psp_Complex_Lipo>
-2177.10507050134

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.57556084134

> <r_psp_Complex_vdW>
-4050.75597408459

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.2206225581103

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.33144066396198

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.410895854766295

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.90511109503

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.6318554912295

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.2048295674686

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.58292586869473

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.37438880304209

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.3800216835262

> <r_i_glide_lipo>
-4.94566578683536

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.17084885653758

> <r_i_glide_erotb>
0.650164979611641

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
610

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   341.452

> <r_qp_dipole>
     6.108

> <r_qp_SASA>
   654.439

> <r_qp_FOSA>
   400.006

> <r_qp_FISA>
    91.427

> <r_qp_PISA>
   163.006

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1152.576

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.200

> <r_qp_dip^2/V>
   0.0323677

> <r_qp_ACxDN^.5/SA>
   0.0137624

> <r_qp_glob>
   0.8123483

> <r_qp_QPpolrz>
    39.602

> <r_qp_QPlogPC16>
    11.395

> <r_qp_QPlogPoct>
    20.322

> <r_qp_QPlogPw>
    11.879

> <r_qp_QPlogPo/w>
     3.024

> <r_qp_QPlogS>
    -4.359

> <r_qp_CIQPlogS>
    -3.439

> <r_qp_QPlogHERG>
    -6.072

> <r_qp_QPPCaco>
   335.581

> <r_qp_QPlogBB>
    -0.142

> <r_qp_QPPMDCK>
   168.141

> <r_qp_QPlogKp>
    -4.405

> <r_qp_IP(eV)>
     8.323

> <r_qp_EA(eV)>
     0.458

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.488

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    89.859

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    74.042

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
11

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000588016826419258

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,480335
                    3D
 Structure written by MMmdl.
 55 57  0  0  1  0            999 V2000
    6.8882   -0.9457    1.2592 C   0  0  0  0  0  0
    5.8074   -0.0577    1.2305 C   0  0  0  0  0  0
    4.4549   -0.4923    1.3024 C   0  0  0  0  0  0
    4.2021   -1.8715    1.4068 C   0  0  0  0  0  0
    5.2752   -2.7602    1.4391 C   0  0  0  0  0  0
    6.5882   -2.3036    1.3665 C   0  0  0  0  0  0
    3.6117    0.6752    1.2433 C   0  0  0  0  0  0
    4.4686    1.7824    1.1561 C   0  0  0  0  0  0
    5.7660    1.3116    1.1320 N   0  0  0  0  0  0
    4.1355    3.1887    1.0220 C   0  0  0  0  0  0
    5.1604    4.0417    1.2269 N   0  0  0  0  0  0
    2.9935    3.5594    0.7486 O   0  0  0  0  0  0
    5.0961    5.5010    1.1211 C   0  0  0  0  0  0
    6.2597    6.2119    1.8540 C   0  0  0  0  0  0
    6.2219    7.7482    1.7338 C   0  0  0  0  0  0
    6.0889    8.2151    0.2754 C   0  0  0  0  0  0
    4.8608    7.5844   -0.4003 C   0  0  0  0  0  0
    4.8706    6.0453   -0.3154 C   0  0  0  0  0  0
    7.9116   -0.6049    1.2024 H   0  0  0  0  0  0
    3.1899   -2.2442    1.4624 H   0  0  0  0  0  0
    5.0856   -3.8204    1.5213 H   0  0  0  0  0  0
    7.3959   -3.0206    1.3937 H   0  0  0  0  0  0
    6.5568    1.9336    1.0492 H   0  0  0  0  0  0
    6.0769    3.6547    1.3955 H   0  0  0  0  0  0
    4.2064    5.8035    1.6797 H   0  0  0  0  0  0
    6.2668    5.9337    2.9090 H   0  0  0  0  0  0
    7.2049    5.8686    1.4302 H   0  0  0  0  0  0
    5.3833    8.1354    2.3146 H   0  0  0  0  0  0
    7.1208    8.1762    2.1793 H   0  0  0  0  0  0
    6.0160    9.3028    0.2385 H   0  0  0  0  0  0
    6.9902    7.9503   -0.2794 H   0  0  0  0  0  0
    3.9540    7.9652    0.0722 H   0  0  0  0  0  0
    4.8108    7.8964   -1.4443 H   0  0  0  0  0  0
    5.6714    5.6790   -0.9596 H   0  0  0  0  0  0
    3.9358    5.6631   -0.7276 H   0  0  0  0  0  0
   -0.5406   -0.9961    1.1817 C   0  0  0  0  0  0
   -0.1232   -0.0358    0.0424 C   0  0  0  0  0  0
   -0.7406   -0.5406   -1.2836 C   0  0  0  0  0  0
   -0.7342    1.2128    0.3191 O   0  0  0  0  0  0
    1.4342    0.1560   -0.0533 C   0  0  2  0  0  0
    2.0885    0.6288    1.2808 C   0  0  0  0  0  0
    1.8649    1.0621   -1.2374 C   0  0  0  0  0  0
   -0.0336   -1.9575    1.0927 H   0  0  0  0  0  0
   -1.6140   -1.1925    1.1694 H   0  0  0  0  0  0
   -0.3185   -0.5957    2.1708 H   0  0  0  0  0  0
   -0.2678   -1.4667   -1.6121 H   0  0  0  0  0  0
   -0.6432    0.1846   -2.0918 H   0  0  0  0  0  0
   -1.8084   -0.7397   -1.1811 H   0  0  0  0  0  0
   -0.3653    1.5566    1.1359 H   0  0  0  0  0  0
    1.8485   -0.8310   -0.2661 H   0  0  0  0  0  0
    1.8005   -0.0337    2.0954 H   0  0  0  0  0  0
    1.6711    1.5943    1.5628 H   0  0  0  0  0  0
    1.4593    2.0694   -1.1399 H   0  0  0  0  0  0
    1.5391    0.6635   -2.1972 H   0  0  0  0  0  0
    2.9487    1.1526   -1.3077 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 38 46  1  0  0  0
 38 47  1  0  0  0
 38 48  1  0  0  0
 39 49  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 50  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
 42 53  1  0  0  0
 42 54  1  0  0  0
 42 55  1  0  0  0
M  END
> <s_m_entry_id>
7904

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34145.3836936256

> <r_psp_Prime_Solv_GB>
-5185.99775023179

> <r_psp_Prime_Coulomb>
-26502.8983005032

> <r_psp_Prime_vdW>
-4048.5670253396

> <r_psp_Prime_Covalent>
4418.78816370754

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.95158400915

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.50466326183

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.339485932605

> <r_psp_Prime_Bond_SGB>
49977.3994308569

> <r_psp_Prime_Angle_Covalent>
2226.6205283946

> <r_psp_Prime_Angle_SGB>
-21662.3653486117

> <r_psp_Prime_Torsion_Covalent>
1724.82814938034

> <r_psp_Prime_NB14_LJ>
4242.53972504032

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25538.9470476586

> <r_psp_Prime_NB14_SGB>
-15613.2096179141

> <r_psp_Prime_NBShort_LJ>
-7876.05299850084

> <r_psp_Prime_NBShort_Lipo>
-2179.95158400915

> <r_psp_Prime_NBShort_Elec>
-53056.4229463561

> <r_psp_Prime_NBShort_SGB>
18019.8129581123

> <r_psp_Prime_NBLong_LJ>
-415.053751879084

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1014.57759819426

> <r_psp_Prime_NBLong_SGB>
-1163.12092988014

> <r_psp_Prime_Self_SGB>
-34744.5142427951

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
828

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NASF0oW0NIM10pQyhbQ0gzXSkoW0NIM10pW09IXSljKFtuSF0yKUMoPU8pW05IXVtDSF0zW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTM=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
33.337673

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,480335-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1945

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-8.68653188861639

> <r_i_glide_ligand_efficiency>
-0.347461275544656

> <r_i_glide_ligand_efficiency_sa>
-1.01598293194453

> <r_i_glide_ligand_efficiency_ln>
-2.05896837195671

> <r_i_glide_gscore>
-8.68653188861639

> <r_i_glide_evdw>
-38.6260643005371

> <r_i_glide_ecoul>
-1.08756721019745

> <r_i_glide_energy>
-39.7136315107346

> <r_i_glide_einternal>
4.71944999694824

> <r_i_glide_emodel>
-57.9649606267746

> <i_i_glide_confnum>
201

> <i_i_glide_posenum>
316

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
480335

> <s_rge_R1_s_m_title>
480335

> <s_rge_R1_s_m_entry_id>
17602

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.831

> <s_rge_R1_s_m_smiles>
[*]CC(C)C(C)(C)O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
686

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
831

> <r_rge_R1_r_sd_MW>
102.1748

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.4163

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(C)(O)C(C)C

> <i_rge_R1_i_sd_canvasUID>
772

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(C)(O)C(C)C

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
89739f8897b8ed932adefb29cdaf7fdde3c1a14f157290f24d348376

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-40.3961173834614

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-9.98870618386354

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.01231474690667

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.407058178648981

> <r_psp_MMGBSA_dG_Bind_Lipo>
-27.26140931695

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
31.4078936699616

> <r_psp_MMGBSA_dG_Bind_vdW>
-38.1591521207683

> <r_psp_Lig_Strain_Energy>
7.14025197902228

> <r_psp_Lig_Strain_Coulomb>
-1.0160146553723

> <r_psp_Lig_Strain_Covalent>
4.01251561501932

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.00377867809948285

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.114102394175177

> <r_psp_Lig_Strain_vdW>
4.03342730329958

> <r_psp_Ligand_Energy>
-9.7365355083588

> <r_psp_Ligand_Coulomb>
-33.9937803763601

> <r_psp_Ligand_Covalent>
24.3693231392268

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.16554235471925

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.8538635391646

> <r_psp_Ligand_vdW>
12.9073276226584

> <r_psp_Complex_Energy>
-34145.3836936256

> <r_psp_Complex_Coulomb>
-26502.8983005032

> <r_psp_Complex_Covalent>
4418.78816370754

> <r_psp_Complex_Hbond>
-550.50466326183

> <r_psp_Complex_Lipo>
-2179.95158400915

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5185.99775023179

> <r_psp_Complex_vdW>
-4048.5670253396

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-47.5363693624313

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-8.97269152853187

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.407058178648754

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-27.2576306388455

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
31.2937912757889

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-42.1925794240728

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.61584469533846

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.42376704300768

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.57509039383101

> <r_i_glide_lipo>
-5.47816733212054

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.08398827134212

> <r_i_glide_erotb>
0.970062011402747

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
729

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   342.480

> <r_qp_dipole>
     7.596

> <r_qp_SASA>
   655.233

> <r_qp_FOSA>
   423.679

> <r_qp_FISA>
    74.449

> <r_qp_PISA>
   157.105

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1185.682

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0486652

> <r_qp_ACxDN^.5/SA>
   0.0085911

> <r_qp_glob>
   0.8268280

> <r_qp_QPpolrz>
    38.945

> <r_qp_QPlogPC16>
    11.545

> <r_qp_QPlogPoct>
    19.136

> <r_qp_QPlogPw>
     9.143

> <r_qp_QPlogPo/w>
     4.598

> <r_qp_QPlogS>
    -5.609

> <r_qp_CIQPlogS>
    -5.134

> <r_qp_QPlogHERG>
    -5.083

> <r_qp_QPPCaco>
  1949.390

> <r_qp_QPlogBB>
    -0.524

> <r_qp_QPPMDCK>
  1017.879

> <r_qp_QPlogKp>
    -1.762

> <r_qp_IP(eV)>
     8.448

> <r_qp_EA(eV)>
     0.479

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.754

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    66.586

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0145615482240677

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,480335
                    3D
 Structure written by MMmdl.
 55 57  0  0  1  0            999 V2000
   -1.9984    4.4248    1.7262 C   0  0  0  0  0  0
   -1.5653    3.4611    0.8087 C   0  0  0  0  0  0
   -0.9527    2.2404    1.2081 C   0  0  0  0  0  0
   -0.7806    2.0007    2.5832 C   0  0  0  0  0  0
   -1.2080    2.9583    3.5011 C   0  0  0  0  0  0
   -1.8034    4.1432    3.0781 C   0  0  0  0  0  0
   -0.6371    1.4925    0.0155 C   0  0  0  0  0  0
   -1.0526    2.2808   -1.0674 C   0  0  0  0  0  0
   -1.6156    3.4353   -0.5633 N   0  0  0  0  0  0
   -1.0182    1.9768   -2.4846 C   0  0  0  0  0  0
   -1.1163    3.0487   -3.2976 N   0  0  0  0  0  0
   -0.9100    0.8211   -2.8960 O   0  0  0  0  0  0
   -1.0738    3.0205   -4.7610 C   0  0  0  0  0  0
   -1.6835    4.2891   -5.4063 C   0  0  0  0  0  0
   -1.6173    4.2965   -6.9466 C   0  0  0  0  0  0
   -0.2024    4.0037   -7.4708 C   0  0  0  0  0  0
    0.3366    2.6795   -6.9065 C   0  0  0  0  0  0
    0.3058    2.6449   -5.3659 C   0  0  0  0  0  0
   -2.4634    5.3474    1.4114 H   0  0  0  0  0  0
   -0.3214    1.0873    2.9311 H   0  0  0  0  0  0
   -1.0759    2.7784    4.5580 H   0  0  0  0  0  0
   -2.1242    4.8631    3.8170 H   0  0  0  0  0  0
   -2.0052    4.1451   -1.1665 H   0  0  0  0  0  0
   -1.1075    3.9657   -2.8766 H   0  0  0  0  0  0
   -1.7485    2.2173   -5.0692 H   0  0  0  0  0  0
   -2.7207    4.4109   -5.0903 H   0  0  0  0  0  0
   -1.1384    5.1637   -5.0473 H   0  0  0  0  0  0
   -2.3098    3.5517   -7.3415 H   0  0  0  0  0  0
   -1.9605    5.2595   -7.3269 H   0  0  0  0  0  0
   -0.2099    3.9674   -8.5608 H   0  0  0  0  0  0
    0.4679    4.8197   -7.1966 H   0  0  0  0  0  0
   -0.2573    1.8519   -7.2976 H   0  0  0  0  0  0
    1.3551    2.5134   -7.2597 H   0  0  0  0  0  0
    1.0538    3.3498   -4.9996 H   0  0  0  0  0  0
    0.6151    1.6553   -5.0270 H   0  0  0  0  0  0
    0.0310    0.1177    0.0093 C   0  0  0  0  0  0
    1.5896    0.1173   -0.1212 C   0  0  2  0  0  0
    2.2381    1.0174    0.9625 C   0  0  0  0  0  0
    1.9305    0.7030   -1.3676 O   0  0  0  0  0  0
    2.1691   -1.3452   -0.0848 C   0  0  0  0  0  0
    1.5817   -2.2888   -1.1634 C   0  0  0  0  0  0
    3.7148   -1.4202   -0.1391 C   0  0  0  0  0  0
   -0.2445   -0.4198    0.9175 H   0  0  0  0  0  0
   -0.4083   -0.4756   -0.7897 H   0  0  0  0  0  0
    2.0566    0.6250    1.9634 H   0  0  0  0  0  0
    1.8527    2.0369    0.9350 H   0  0  0  0  0  0
    3.3164    1.1110    0.8359 H   0  0  0  0  0  0
    2.8859    0.6907   -1.4567 H   0  0  0  0  0  0
    1.8833   -1.7732    0.8776 H   0  0  0  0  0  0
    1.7453   -1.9022   -2.1699 H   0  0  0  0  0  0
    0.5115   -2.4461   -1.0355 H   0  0  0  0  0  0
    2.0390   -3.2779   -1.1169 H   0  0  0  0  0  0
    4.1107   -0.9480   -1.0386 H   0  0  0  0  0  0
    4.0610   -2.4544   -0.1352 H   0  0  0  0  0  0
    4.1785   -0.9427    0.7236 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 38 45  1  0  0  0
 38 46  1  0  0  0
 38 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 49  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
 42 53  1  0  0  0
 42 54  1  0  0  0
 42 55  1  0  0  0
M  END
> <s_m_entry_id>
7935

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34143.669227996

> <r_psp_Prime_Solv_GB>
-5186.71365856626

> <r_psp_Prime_Coulomb>
-26496.371758971

> <r_psp_Prime_vdW>
-4056.47577844463

> <r_psp_Prime_Covalent>
4420.85386554866

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.60695651645

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.102407058727

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.626280429741

> <r_psp_Prime_Bond_SGB>
49973.365064312

> <r_psp_Prime_Angle_Covalent>
2225.96386041881

> <r_psp_Prime_Angle_SGB>
-21658.1568988586

> <r_psp_Prime_Torsion_Covalent>
1726.26372470012

> <r_psp_Prime_NB14_LJ>
4242.40319056602

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25569.3083834045

> <r_psp_Prime_NB14_SGB>
-15621.0992497046

> <r_psp_Prime_NBShort_LJ>
-7883.93029513032

> <r_psp_Prime_NBShort_Lipo>
-2178.60695651645

> <r_psp_Prime_NBShort_Elec>
-53086.0398818405

> <r_psp_Prime_NBShort_SGB>
18022.881445189

> <r_psp_Prime_NBLong_LJ>
-414.948673880329

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1020.35973946506

> <r_psp_Prime_NBLong_SGB>
-1162.06098464502

> <r_psp_Prime_Self_SGB>
-34741.643034859

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
859

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NAXShbQ0gzXSkoW09IXSlbQ0hdKFtDSDNdKVtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.759692

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,480335-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1943

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-8.30104372581488

> <r_i_glide_ligand_efficiency>
-0.332041749032595

> <r_i_glide_ligand_efficiency_sa>
-0.970895962956802

> <r_i_glide_ligand_efficiency_ln>
-1.96759612522471

> <r_i_glide_gscore>
-8.30104372581488

> <r_i_glide_evdw>
-40.0401039123535

> <r_i_glide_ecoul>
-1.07957088947296

> <r_i_glide_energy>
-41.1196748018265

> <r_i_glide_einternal>
9.72823715209961

> <r_i_glide_emodel>
-55.4543298070175

> <i_i_glide_confnum>
40

> <i_i_glide_posenum>
123

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
480335

> <s_rge_R1_s_m_title>
480335

> <s_rge_R1_s_m_entry_id>
17600

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.831

> <s_rge_R1_s_m_smiles>
[*]CC(C)(O)C(C)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
686

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
831

> <r_rge_R1_r_sd_MW>
102.1748

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.4163

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(C)(O)C(C)C

> <i_rge_R1_i_sd_canvasUID>
772

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(C)(O)C(C)C

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
ae04769b8f7cefe1f1c582b5bce56da3085e01249866aea32bbd1723

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-44.3460092645473

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.63096869376022

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.49675783929979

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00480197554622919

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.2118522540641

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
27.1522986734899

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.1474428538759

> <r_psp_Lig_Strain_Energy>
9.14641536529703

> <r_psp_Lig_Strain_Coulomb>
-0.064056498772878

> <r_psp_Lig_Strain_Covalent>
6.49695870741192

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.00348962387118723

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.629180430386015

> <r_psp_Lig_Strain_vdW>
3.33920396317279

> <r_psp_Ligand_Energy>
-4.07217799762893

> <r_psp_Ligand_Coulomb>
-32.8249763342495

> <r_psp_Ligand_Covalent>
23.9505818879531

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.87047192490732

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-7.31417687716262

> <r_psp_Ligand_vdW>
13.9868652507374

> <r_psp_Complex_Energy>
-34143.669227996

> <r_psp_Complex_Coulomb>
-26496.371758971

> <r_psp_Complex_Covalent>
4420.85386554866

> <r_psp_Complex_Hbond>
-550.102407058727

> <r_psp_Complex_Lipo>
-2178.60695651645

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5186.71365856626

> <r_psp_Complex_vdW>
-4056.47577844463

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-53.492424629796

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.56691219502682

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00480197554600181

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.2153418779303

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
27.7814791038772

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.486646817053

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.77384037058189

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.66076055587284

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.5113331383563

> <r_i_glide_lipo>
-5.05455336762742

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.89093453865113

> <r_i_glide_erotb>
0.808385009502289

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1392

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   342.480

> <r_qp_dipole>
     4.870

> <r_qp_SASA>
   654.815

> <r_qp_FOSA>
   437.276

> <r_qp_FISA>
    56.534

> <r_qp_PISA>
   161.006

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1180.777

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0200874

> <r_qp_ACxDN^.5/SA>
   0.0085966

> <r_qp_glob>
   0.8250712

> <r_qp_QPpolrz>
    38.786

> <r_qp_QPlogPC16>
    11.400

> <r_qp_QPlogPoct>
    18.597

> <r_qp_QPlogPw>
     9.046

> <r_qp_QPlogPo/w>
     4.695

> <r_qp_QPlogS>
    -5.602

> <r_qp_CIQPlogS>
    -5.134

> <r_qp_QPlogHERG>
    -5.130

> <r_qp_QPPCaco>
  2882.647

> <r_qp_QPlogBB>
    -0.352

> <r_qp_QPPMDCK>
  1553.567

> <r_qp_QPlogKp>
    -1.418

> <r_qp_IP(eV)>
     8.288

> <r_qp_EA(eV)>
     0.290

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.740

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    63.389

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0326958043845446

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,480335
                    3D
 Structure written by MMmdl.
 55 57  0  0  1  0            999 V2000
   -1.8624    4.5113   -1.5511 C   0  0  0  0  0  0
   -1.4403    3.4954   -0.6862 C   0  0  0  0  0  0
   -0.8803    2.2733   -1.1522 C   0  0  0  0  0  0
   -0.7512    2.0868   -2.5401 C   0  0  0  0  0  0
   -1.1670    3.0965   -3.4059 C   0  0  0  0  0  0
   -1.7105    4.2814   -2.9183 C   0  0  0  0  0  0
   -0.5619    1.4641   -0.0012 C   0  0  0  0  0  0
   -0.9241    2.2179    1.1256 C   0  0  0  0  0  0
   -1.4573    3.4120    0.6842 N   0  0  0  0  0  0
   -0.8640    1.8531    2.5290 C   0  0  0  0  0  0
   -0.9818    2.8858    3.3904 N   0  0  0  0  0  0
   -0.7319    0.6820    2.8854 O   0  0  0  0  0  0
   -0.9486    2.7922    4.8523 C   0  0  0  0  0  0
   -2.0555    1.9235    5.5110 C   0  0  0  0  0  0
   -1.9937    1.9162    7.0510 C   0  0  0  0  0  0
   -0.5895    1.5713    7.5736 C   0  0  0  0  0  0
    0.4686    2.5288    7.0012 C   0  0  0  0  0  0
    0.4588    2.5617    5.4598 C   0  0  0  0  0  0
   -2.2884    5.4345   -1.1863 H   0  0  0  0  0  0
   -0.3326    1.1743   -2.9380 H   0  0  0  0  0  0
   -1.0674    2.9569   -4.4723 H   0  0  0  0  0  0
   -2.0239    5.0421   -3.6184 H   0  0  0  0  0  0
   -1.8069    4.1078    1.3267 H   0  0  0  0  0  0
   -0.7623    3.7983    3.0194 H   0  0  0  0  0  0
   -1.2133    3.8063    5.1573 H   0  0  0  0  0  0
   -3.0415    2.2610    5.1887 H   0  0  0  0  0  0
   -1.9527    0.8898    5.1794 H   0  0  0  0  0  0
   -2.2893    2.8960    7.4292 H   0  0  0  0  0  0
   -2.7214    1.2069    7.4474 H   0  0  0  0  0  0
   -0.5778    1.6136    8.6634 H   0  0  0  0  0  0
   -0.3394    0.5436    7.3047 H   0  0  0  0  0  0
    0.2881    3.5345    7.3841 H   0  0  0  0  0  0
    1.4589    2.2431    7.3581 H   0  0  0  0  0  0
    0.8438    1.6044    5.1047 H   0  0  0  0  0  0
    1.1511    3.3293    5.1109 H   0  0  0  0  0  0
    0.0534    0.0665   -0.0744 C   0  0  0  0  0  0
    1.6148    0.0022   -0.0120 C   0  0  1  0  0  0
    2.2505    0.9096   -1.0967 C   0  0  0  0  0  0
    2.0305    0.5348    1.2354 O   0  0  0  0  0  0
    2.1350   -1.4792   -0.1194 C   0  0  0  0  0  0
    3.6774   -1.6155   -0.1279 C   0  0  0  0  0  0
    1.5519   -2.4377    0.9485 C   0  0  0  0  0  0
   -0.3755   -0.5416    0.7189 H   0  0  0  0  0  0
   -0.2801   -0.4245   -0.9896 H   0  0  0  0  0  0
    2.0044    0.5574   -2.0988 H   0  0  0  0  0  0
    3.3366    0.9540   -1.0211 H   0  0  0  0  0  0
    1.9106    1.9426   -1.0190 H   0  0  0  0  0  0
    2.9877    0.4846    1.2819 H   0  0  0  0  0  0
    1.7967   -1.8620   -1.0839 H   0  0  0  0  0  0
    4.1253   -1.1952    0.7730 H   0  0  0  0  0  0
    4.1279   -1.1236   -0.9892 H   0  0  0  0  0  0
    3.9813   -2.6613   -0.1848 H   0  0  0  0  0  0
    1.7650   -2.0921    1.9607 H   0  0  0  0  0  0
    1.9706   -3.4401    0.8520 H   0  0  0  0  0  0
    0.4729   -2.5529    0.8537 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 38 45  1  0  0  0
 38 46  1  0  0  0
 38 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 49  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
 42 53  1  0  0  0
 42 54  1  0  0  0
 42 55  1  0  0  0
M  END
> <s_m_entry_id>
7932

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34140.5399409139

> <r_psp_Prime_Solv_GB>
-5192.45028121697

> <r_psp_Prime_Coulomb>
-26491.628277814

> <r_psp_Prime_vdW>
-4047.91997948137

> <r_psp_Prime_Covalent>
4417.73325316285

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.91034459195

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.111776984885

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.461342755333

> <r_psp_Prime_Bond_SGB>
49974.2382678068

> <r_psp_Prime_Angle_Covalent>
2226.75431214923

> <r_psp_Prime_Angle_SGB>
-21657.3173189598

> <r_psp_Prime_Torsion_Covalent>
1723.51759825829

> <r_psp_Prime_NB14_LJ>
4242.00668477394

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25575.4448581858

> <r_psp_Prime_NB14_SGB>
-15626.0766335895

> <r_psp_Prime_NBShort_LJ>
-7874.93146866649

> <r_psp_Prime_NBShort_Lipo>
-2179.91034459195

> <r_psp_Prime_NBShort_Elec>
-53084.614866127

> <r_psp_Prime_NBShort_SGB>
18027.6003053342

> <r_psp_Prime_NBLong_LJ>
-414.995195588828

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.54173012724

> <r_psp_Prime_NBLong_SGB>
-1168.47196638828

> <r_psp_Prime_Self_SGB>
-34742.4229354203

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
856

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NAQF0oW0NIM10pKFtPSF0pW0NIXShbQ0gzXSlbQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF0zW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTM=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.59218

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,480335-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1942

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-8.47861549877843

> <r_i_glide_ligand_efficiency>
-0.339144619951137

> <r_i_glide_ligand_efficiency_sa>
-0.991664883492571

> <r_i_glide_ligand_efficiency_ln>
-2.0096859568137

> <r_i_glide_gscore>
-8.47861549877843

> <r_i_glide_evdw>
-36.0102157592773

> <r_i_glide_ecoul>
-0.432531625032425

> <r_i_glide_energy>
-36.4427473843098

> <r_i_glide_einternal>
4.43049573898315

> <r_i_glide_emodel>
-52.1632424014514

> <i_i_glide_confnum>
95

> <i_i_glide_posenum>
288

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
480335

> <s_rge_R1_s_m_title>
480335

> <s_rge_R1_s_m_entry_id>
17600

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.831

> <s_rge_R1_s_m_smiles>
[*]CC(C)(O)C(C)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
686

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
831

> <r_rge_R1_r_sd_MW>
102.1748

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.4163

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(C)(O)C(C)C

> <i_rge_R1_i_sd_canvasUID>
772

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(C)(O)C(C)C

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
2a6f6c03940f9bbf8a459ca8552b0f04c1da7045dca6a97252e85ba9

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-44.4262482824779

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.42753105481097

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.08472018615157

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0141719017036621

> <r_psp_MMGBSA_dG_Bind_Lipo>
-27.3111365237723

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
23.3474718333309

> <r_psp_MMGBSA_dG_Bind_vdW>
-38.1056008215833

> <r_psp_Lig_Strain_Energy>
5.17755481769819

> <r_psp_Lig_Strain_Coulomb>
-1.06559539922161

> <r_psp_Lig_Strain_Covalent>
3.08492105426346

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0569685054394804

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.191981284757901

> <r_psp_Lig_Strain_vdW>
3.02321638333788

> <r_psp_Ligand_Energy>
-0.862651897594446

> <r_psp_Ligand_Coulomb>
-27.2849328161872

> <r_psp_Ligand_Covalent>
24.2420071552935

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.07457573069332

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.24597268770745

> <r_psp_Ligand_vdW>
13.5008221817

> <r_psp_Complex_Energy>
-34140.5399409139

> <r_psp_Complex_Coulomb>
-26491.628277814

> <r_psp_Complex_Covalent>
4417.73325316285

> <r_psp_Complex_Hbond>
-550.111776984885

> <r_psp_Complex_Lipo>
-2179.91034459195

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5192.45028121697

> <r_psp_Complex_vdW>
-4047.91997948137

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.6038031001226

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.36193565563008

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0141719017034347

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-27.2541680183276

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
23.1554905485746

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-41.1288172049253

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.77704993129912

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.66557489694867

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.5303521901752

> <r_i_glide_lipo>
-5.39363444605935

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.02797553050264

> <r_i_glide_erotb>
0.808385009502289

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1111

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   342.480

> <r_qp_dipole>
     4.488

> <r_qp_SASA>
   651.862

> <r_qp_FOSA>
   436.712

> <r_qp_FISA>
    54.210

> <r_qp_PISA>
   160.941

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1177.252

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0171120

> <r_qp_ACxDN^.5/SA>
   0.0086355

> <r_qp_glob>
   0.8271586

> <r_qp_QPpolrz>
    38.644

> <r_qp_QPlogPC16>
    11.350

> <r_qp_QPlogPoct>
    18.502

> <r_qp_QPlogPw>
     9.023

> <r_qp_QPlogPo/w>
     4.689

> <r_qp_QPlogS>
    -5.550

> <r_qp_CIQPlogS>
    -5.134

> <r_qp_QPlogHERG>
    -5.096

> <r_qp_QPPCaco>
  3032.708

> <r_qp_QPlogBB>
    -0.326

> <r_qp_QPPMDCK>
  1641.164

> <r_qp_QPlogKp>
    -1.376

> <r_qp_IP(eV)>
     8.282

> <r_qp_EA(eV)>
     0.301

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.731

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    62.528

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0406594835286031

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,480335
                    3D
 Structure written by MMmdl.
 55 57  0  0  1  0            999 V2000
    3.1639   -4.5132    1.6781 C   0  0  0  0  0  0
    2.7580   -3.5135    0.7869 C   0  0  0  0  0  0
    2.2730   -2.2471    1.2242 C   0  0  0  0  0  0
    2.2363   -1.9881    2.6056 C   0  0  0  0  0  0
    2.6420   -2.9805    3.4958 C   0  0  0  0  0  0
    3.0901   -4.2165    3.0389 C   0  0  0  0  0  0
    1.9266   -1.5010    0.0414 C   0  0  0  0  0  0
    2.2749   -2.2775   -1.0653 C   0  0  0  0  0  0
    2.7461   -3.4843   -0.5892 N   0  0  0  0  0  0
    2.2453   -1.9173   -2.4669 C   0  0  0  0  0  0
    2.3824   -2.9474   -3.3266 N   0  0  0  0  0  0
    2.0907   -0.7483   -2.8235 O   0  0  0  0  0  0
    2.4019   -2.8472   -4.7876 C   0  0  0  0  0  0
    3.6382   -2.1191   -5.3807 C   0  0  0  0  0  0
    3.6516   -2.0772   -6.9214 C   0  0  0  0  0  0
    3.4394   -3.4653   -7.5462 C   0  0  0  0  0  0
    2.1470   -4.1166   -7.0284 C   0  0  0  0  0  0
    2.1076   -4.1954   -5.4894 C   0  0  0  0  0  0
    3.5289   -5.4709    1.3369 H   0  0  0  0  0  0
    1.9021   -1.0343    2.9828 H   0  0  0  0  0  0
    2.6105   -2.7866    4.5581 H   0  0  0  0  0  0
    3.3979   -4.9617    3.7579 H   0  0  0  0  0  0
    3.0608   -4.2156   -1.2098 H   0  0  0  0  0  0
    2.5716   -3.8632   -2.9477 H   0  0  0  0  0  0
    1.5496   -2.2176   -5.0564 H   0  0  0  0  0  0
    3.7011   -1.0989   -5.0002 H   0  0  0  0  0  0
    4.5415   -2.6346   -5.0510 H   0  0  0  0  0  0
    2.8684   -1.4017   -7.2693 H   0  0  0  0  0  0
    4.5931   -1.6528   -7.2720 H   0  0  0  0  0  0
    3.4037   -3.3821   -8.6331 H   0  0  0  0  0  0
    4.2922   -4.1060   -7.3164 H   0  0  0  0  0  0
    1.2882   -3.5441   -7.3825 H   0  0  0  0  0  0
    2.0398   -5.1155   -7.4529 H   0  0  0  0  0  0
    2.8548   -4.9264   -5.1755 H   0  0  0  0  0  0
    1.1364   -4.5804   -5.1745 H   0  0  0  0  0  0
   -0.4962   -0.3845    1.5296 C   0  0  0  0  0  0
    0.0008   -0.0282    0.1047 C   0  0  0  0  0  0
   -0.7857   -0.9224   -0.8960 C   0  0  0  0  0  0
    1.4303   -0.2186    0.0068 O   0  0  0  0  0  0
   -0.2415    1.4913   -0.2029 C   0  0  0  0  0  0
    0.1896    1.9129   -1.6272 C   0  0  0  0  0  0
    0.4086    2.4465    0.8257 C   0  0  0  0  0  0
   -1.5355   -0.0869    1.6738 H   0  0  0  0  0  0
    0.0920    0.1095    2.3013 H   0  0  0  0  0  0
   -0.4397   -1.4556    1.7243 H   0  0  0  0  0  0
   -1.8488   -0.6789   -0.8953 H   0  0  0  0  0  0
   -0.6980   -1.9816   -0.6516 H   0  0  0  0  0  0
   -0.4303   -0.8111   -1.9185 H   0  0  0  0  0  0
   -1.3172    1.6671   -0.1444 H   0  0  0  0  0  0
    1.2562    1.7512   -1.7875 H   0  0  0  0  0  0
   -0.0088    2.9710   -1.8022 H   0  0  0  0  0  0
   -0.3502    1.3678   -2.4004 H   0  0  0  0  0  0
    1.4881    2.3015    0.8824 H   0  0  0  0  0  0
    0.0006    2.3111    1.8268 H   0  0  0  0  0  0
    0.2328    3.4900    0.5624 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 38 46  1  0  0  0
 38 47  1  0  0  0
 38 48  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 49  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
 42 53  1  0  0  0
 42 54  1  0  0  0
 42 55  1  0  0  0
M  END
> <s_m_entry_id>
8039

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34129.3090415719

> <r_psp_Prime_Solv_GB>
-5187.03181208957

> <r_psp_Prime_Coulomb>
-26486.7298333016

> <r_psp_Prime_vdW>
-4053.54926538148

> <r_psp_Prime_Covalent>
4421.97775467528

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.60509263538

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.118258851598

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.038168230686

> <r_psp_Prime_Bond_SGB>
49970.0752034957

> <r_psp_Prime_Angle_Covalent>
2225.37120230444

> <r_psp_Prime_Angle_SGB>
-21658.3465863859

> <r_psp_Prime_Torsion_Covalent>
1729.56838414016

> <r_psp_Prime_NB14_LJ>
4242.2782623982

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25558.9049240494

> <r_psp_Prime_NB14_SGB>
-15618.9187085166

> <r_psp_Prime_NBShort_LJ>
-7880.87425501209

> <r_psp_Prime_NBShort_Lipo>
-2177.60509263538

> <r_psp_Prime_NBShort_Elec>
-53063.8329978528

> <r_psp_Prime_NBShort_SGB>
18021.3186592466

> <r_psp_Prime_NBLong_LJ>
-414.953272767592

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.19824050184

> <r_psp_Prime_NBLong_SGB>
-1163.71606341684

> <r_psp_Prime_Self_SGB>
-34737.4443165125

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
963

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE9DKFtDSDNdKShbQ0gzXSlbQ0hdKFtDSDNdKVtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
38.46349

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,480335-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1944

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.1981915541347

> <r_i_glide_ligand_efficiency>
-0.327927662165388

> <r_i_glide_ligand_efficiency_sa>
-0.958866299993447

> <r_i_glide_ligand_efficiency_ln>
-1.94321707830564

> <r_i_glide_gscore>
-8.1981915541347

> <r_i_glide_evdw>
-36.8672752380371

> <r_i_glide_ecoul>
-1.14347362518311

> <r_i_glide_energy>
-38.0107488632202

> <r_i_glide_einternal>
6.73044490814209

> <r_i_glide_emodel>
-52.2991008132023

> <i_i_glide_confnum>
119

> <i_i_glide_posenum>
333

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
480335

> <s_rge_R1_s_m_title>
480335

> <s_rge_R1_s_m_entry_id>
17601

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.831

> <s_rge_R1_s_m_smiles>
[*]OC(C)(C)C(C)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
686

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
831

> <r_rge_R1_r_sd_MW>
102.1748

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.4163

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(C)(O)C(C)C

> <i_rge_R1_i_sd_canvasUID>
772

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(C)(O)C(C)C

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
2987234eabb0d74ea86a6137bd38b6b52e0ad2b2c0598ceb276e6b78

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-45.381360269399

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.17720389803071

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.18812258879916

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0206537684168779

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.1410091662801

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
27.8505601158877

> <r_psp_MMGBSA_dG_Bind_vdW>
-44.0811761412656

> <r_psp_Lig_Strain_Energy>
3.83281419131083

> <r_psp_Lig_Strain_Coulomb>
-0.533882255396005

> <r_psp_Lig_Strain_Covalent>
2.18832345691203

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.00956581216064123

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.067669285956157

> <r_psp_Lig_Strain_vdW>
2.1202695159993

> <r_psp_Ligand_Energy>
11.3233594313137

> <r_psp_Ligand_Coulomb>
-21.6368154605432

> <r_psp_Ligand_Covalent>
29.3831062650741

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.93945113162167

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-8.33059184286924

> <r_psp_Ligand_vdW>
13.8471116012737

> <r_psp_Complex_Energy>
-34129.3090415719

> <r_psp_Complex_Coulomb>
-26486.7298333016

> <r_psp_Complex_Covalent>
4421.97775467528

> <r_psp_Complex_Hbond>
-550.118258851598

> <r_psp_Complex_Lipo>
-2177.60509263538

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.03181208957

> <r_psp_Complex_vdW>
-4053.54926538148

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.2141744606561

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.64332164267762

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0206537684166506

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.1314433541147

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
27.7828908299334

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.2014456572692

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.81525441077596

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.72288161616394

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.756742353472

> <r_i_glide_lipo>
-5.00800404354611

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.98368771441156

> <r_i_glide_erotb>
0.808385009502289

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1591

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   342.480

> <r_qp_dipole>
     6.797

> <r_qp_SASA>
   660.081

> <r_qp_FOSA>
   462.044

> <r_qp_FISA>
    35.453

> <r_qp_PISA>
   162.585

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1183.834

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0390248

> <r_qp_ACxDN^.5/SA>
   0.0069631

> <r_qp_glob>
   0.8199016

> <r_qp_QPpolrz>
    39.565

> <r_qp_QPlogPC16>
    11.066

> <r_qp_QPlogPoct>
    17.587

> <r_qp_QPlogPw>
     7.682

> <r_qp_QPlogPo/w>
     5.090

> <r_qp_QPlogS>
    -6.103

> <r_qp_CIQPlogS>
    -5.266

> <r_qp_QPlogHERG>
    -5.222

> <r_qp_QPPCaco>
  4567.728

> <r_qp_QPlogBB>
    -0.089

> <r_qp_QPPMDCK>
  2555.100

> <r_qp_QPlogKp>
    -1.120

> <r_qp_IP(eV)>
     8.355

> <r_qp_EA(eV)>
     0.439

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.905

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    53.614

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0204955042860468

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,480423
                    3D
 Structure written by MMmdl.
 55 57  0  0  1  0            999 V2000
   -1.7470    4.6343   -1.6992 C   0  0  0  0  0  0
   -1.3549    3.6158   -0.8237 C   0  0  0  0  0  0
   -0.8852    2.3517   -1.2772 C   0  0  0  0  0  0
   -0.8129    2.1260   -2.6632 C   0  0  0  0  0  0
   -1.2018    3.1373   -3.5398 C   0  0  0  0  0  0
   -1.6588    4.3632   -3.0645 C   0  0  0  0  0  0
   -0.5756    1.5546   -0.1163 C   0  0  0  0  0  0
   -0.8587    2.3503    1.0027 C   0  0  0  0  0  0
   -1.3215    3.5692    0.5485 N   0  0  0  0  0  0
   -0.7190    2.0220    2.4112 C   0  0  0  0  0  0
   -1.0551    3.0079    3.2689 N   0  0  0  0  0  0
   -0.3090    0.9201    2.7789 O   0  0  0  0  0  0
   -1.0219    2.9220    4.7304 C   0  0  0  0  0  0
   -0.9765    4.3098    5.4147 C   0  0  0  0  0  0
   -0.9707    4.2423    6.9546 C   0  0  0  0  0  0
   -2.1091    3.3665    7.5020 C   0  0  0  0  0  0
   -2.0655    1.9551    6.8950 C   0  0  0  0  0  0
   -2.0867    1.9798    5.3539 C   0  0  0  0  0  0
   -2.1025    5.5901   -1.3436 H   0  0  0  0  0  0
   -0.4599    1.1819   -3.0511 H   0  0  0  0  0  0
   -1.1480    2.9679   -4.6053 H   0  0  0  0  0  0
   -1.9527    5.1247   -3.7722 H   0  0  0  0  0  0
   -1.5894    4.3074    1.1827 H   0  0  0  0  0  0
   -1.4523    3.8545    2.8901 H   0  0  0  0  0  0
   -0.0597    2.4703    4.9858 H   0  0  0  0  0  0
   -0.1034    4.8695    5.0757 H   0  0  0  0  0  0
   -1.8555    4.8809    5.1111 H   0  0  0  0  0  0
   -0.0131    3.8449    7.2951 H   0  0  0  0  0  0
   -1.0446    5.2485    7.3693 H   0  0  0  0  0  0
   -2.0433    3.3066    8.5891 H   0  0  0  0  0  0
   -3.0702    3.8324    7.2791 H   0  0  0  0  0  0
   -1.1630    1.4441    7.2340 H   0  0  0  0  0  0
   -2.9041    1.3651    7.2670 H   0  0  0  0  0  0
   -3.0770    2.3116    5.0380 H   0  0  0  0  0  0
   -1.9622    0.9621    4.9819 H   0  0  0  0  0  0
   -0.0400    0.1290   -0.1621 C   0  0  0  0  0  0
    1.4980    0.0267    0.0461 C   0  0  2  0  0  0
    2.2525    0.8076   -1.0605 C   0  0  0  0  0  0
    1.9919   -1.4506    0.1604 C   0  0  1  0  0  0
    3.4031   -1.4717    0.3043 O   0  0  0  0  0  0
    1.3825   -2.2463    1.3453 C   0  0  0  0  0  0
    1.8993   -3.6899    1.4846 C   0  0  0  0  0  0
   -0.5682   -0.4589    0.5851 H   0  0  0  0  0  0
   -0.3046   -0.3454   -1.1080 H   0  0  0  0  0  0
    1.7329    0.5162    0.9931 H   0  0  0  0  0  0
    2.0664    0.3781   -2.0455 H   0  0  0  0  0  0
    3.3305    0.8074   -0.8987 H   0  0  0  0  0  0
    1.9524    1.8547   -1.0941 H   0  0  0  0  0  0
    1.7561   -1.9712   -0.7692 H   0  0  0  0  0  0
    3.6308   -1.0232    1.1219 H   0  0  0  0  0  0
    1.5630   -1.7130    2.2802 H   0  0  0  0  0  0
    0.3010   -2.3095    1.2365 H   0  0  0  0  0  0
    1.3897   -4.2068    2.2982 H   0  0  0  0  0  0
    2.9678   -3.7184    1.7005 H   0  0  0  0  0  0
    1.7261   -4.2601    0.5714 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 45  1  0  0  0
 38 46  1  0  0  0
 38 47  1  0  0  0
 38 48  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 49  1  0  0  0
 40 50  1  0  0  0
 41 42  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
 42 53  1  0  0  0
 42 54  1  0  0  0
 42 55  1  0  0  0
M  END
> <s_m_entry_id>
7831

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34114.3942798467

> <r_psp_Prime_Solv_GB>
-5197.84182286168

> <r_psp_Prime_Coulomb>
-26477.56962837

> <r_psp_Prime_vdW>
-4036.83536148563

> <r_psp_Prime_Covalent>
4426.18937179246

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2181.02274697462

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.647724249663

> <r_psp_Prime_Packing>
-56.2584761371989

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
469.043601567736

> <r_psp_Prime_Bond_SGB>
49976.2299312953

> <r_psp_Prime_Angle_Covalent>
2230.71236953978

> <r_psp_Prime_Angle_SGB>
-21653.2510976431

> <r_psp_Prime_Torsion_Covalent>
1726.43340068495

> <r_psp_Prime_NB14_LJ>
4240.46373532112

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25589.018086332

> <r_psp_Prime_NB14_SGB>
-15628.7594527782

> <r_psp_Prime_NBShort_LJ>
-7862.14511616532

> <r_psp_Prime_NBShort_Lipo>
-2181.02274697462

> <r_psp_Prime_NBShort_Elec>
-53085.7658676592

> <r_psp_Prime_NBShort_SGB>
18026.5228808774

> <r_psp_Prime_NBLong_LJ>
-415.153980641431

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.17815295721

> <r_psp_Prime_NBLong_SGB>
-1173.11907797862

> <r_psp_Prime_Self_SGB>
-34745.4650066345

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
755

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NASF0oW0NIM10pW0NAQEhdKFtPSF0pW0NIMl1bQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF0zW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTM=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
33.250094

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,480423-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1949

> <i_i_glide_rotatable_bonds>
8

> <r_i_docking_score>
-7.55675059126554

> <r_i_glide_ligand_efficiency>
-0.302270023650621

> <r_i_glide_ligand_efficiency_sa>
-0.883842909936113

> <r_i_glide_ligand_efficiency_ln>
-1.79117634767115

> <r_i_glide_gscore>
-7.55675059126554

> <r_i_glide_evdw>
-34.7042427062988

> <r_i_glide_ecoul>
-0.632031798362732

> <r_i_glide_energy>
-35.3362745046616

> <r_i_glide_einternal>
6.22811126708984

> <r_i_glide_emodel>
-44.0102388051662

> <i_i_glide_confnum>
94

> <i_i_glide_posenum>
68

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
480423

> <s_rge_R1_s_m_title>
480423

> <s_rge_R1_s_m_entry_id>
17603

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.832

> <s_rge_R1_s_m_smiles>
[*]CC(C)[C@H](O)CC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
687

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
832

> <r_rge_R1_r_sd_MW>
102.1748

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.735

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(C)[C@H](O)CC

> <i_rge_R1_i_sd_canvasUID>
773

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(C)[C@H](O)CC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
a4107342d14f4215064ab679120b2ec96d104461877b3e6fa8f9bb5f

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-26.1563891950427

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-2.17824345329063

> <r_psp_MMGBSA_dG_Bind_Covalent>
14.3520798391874

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.550119166482091

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.6635664071778

> <r_psp_MMGBSA_dG_Bind_Packing>
-0.413833709990037

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
14.9342797552426

> <r_psp_MMGBSA_dG_Bind_vdW>
-25.6369860524565

> <r_psp_Lig_Strain_Energy>
17.0027713654483

> <r_psp_Lig_Strain_Coulomb>
-0.303346045494379

> <r_psp_Lig_Strain_Covalent>
14.3522807073003

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.52835325068508

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.0648251207439898

> <r_psp_Lig_Strain_vdW>
3.54701507507145

> <r_psp_Ligand_Energy>
7.01315008215261

> <r_psp_Ligand_Coulomb>
-16.4755709737357

> <r_psp_Ligand_Covalent>
21.4307661318668

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-3.83454822996258

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-6.22432225433244

> <r_psp_Ligand_vdW>
12.1168254083166

> <r_psp_Complex_Energy>
-34114.3942798467

> <r_psp_Complex_Coulomb>
-26477.56962837

> <r_psp_Complex_Covalent>
4426.18937179246

> <r_psp_Complex_Hbond>
-550.647724249663

> <r_psp_Complex_Lipo>
-2181.02274697462

> <r_psp_Complex_Packing>
-56.2584761371989

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5197.84182286168

> <r_psp_Complex_vdW>
-4036.83536148563

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-43.1591605604408

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-1.87489740783712

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.550119166481863

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.1352131564877

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-0.413833709990087

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
14.9991048759885

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-29.1840011275322

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.04625556780171

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.56938335170256

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-6.19984808295699

> <r_i_glide_lipo>
-4.61276866309435

> <r_i_glide_hbond>
-0.00828954805441747

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.07573748645016

> <r_i_glide_erotb>
0.970062011402747

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2238

> <s_rge_R1_s_st_Chirality_1>
4_R_5_2_6_15

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   342.480

> <r_qp_dipole>
     7.767

> <r_qp_SASA>
   678.682

> <r_qp_FOSA>
   442.152

> <r_qp_FISA>
    70.752

> <r_qp_PISA>
   165.777

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1202.083

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0501840

> <r_qp_ACxDN^.5/SA>
   0.0107187

> <r_qp_glob>
   0.8056047

> <r_qp_QPpolrz>
    39.042

> <r_qp_QPlogPC16>
    11.750

> <r_qp_QPlogPoct>
    19.584

> <r_qp_QPlogPw>
     9.948

> <r_qp_QPlogPo/w>
     4.372

> <r_qp_QPlogS>
    -5.606

> <r_qp_CIQPlogS>
    -4.811

> <r_qp_QPlogHERG>
    -5.468

> <r_qp_QPPCaco>
  2113.266

> <r_qp_QPlogBB>
    -0.585

> <r_qp_QPPMDCK>
  1110.675

> <r_qp_QPlogKp>
    -1.567

> <r_qp_IP(eV)>
     8.436

> <r_qp_EA(eV)>
     0.479

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.597

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    68.224

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.022965756146547

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,480423
                    3D
 Structure written by MMmdl.
 55 57  0  0  1  0            999 V2000
    3.4226    3.0678   -3.4189 C   0  0  0  0  0  0
    2.9368    1.8933   -2.8334 C   0  0  0  0  0  0
    2.4085    1.8620   -1.5121 C   0  0  0  0  0  0
    2.3877    3.0524   -0.7662 C   0  0  0  0  0  0
    2.8725    4.2233   -1.3461 C   0  0  0  0  0  0
    3.3761    4.2274   -2.6444 C   0  0  0  0  0  0
    1.9913    0.5106   -1.2600 C   0  0  0  0  0  0
    2.3184   -0.2558   -2.3799 C   0  0  0  0  0  0
    2.8566    0.6057   -3.3165 N   0  0  0  0  0  0
    2.1354   -1.6774   -2.5906 C   0  0  0  0  0  0
    2.6264   -2.1560   -3.7524 N   0  0  0  0  0  0
    1.5871   -2.3849   -1.7454 O   0  0  0  0  0  0
    2.5643   -3.5500   -4.1971 C   0  0  0  0  0  0
    1.1482   -4.0483   -4.5917 C   0  0  0  0  0  0
    1.1250   -5.5025   -5.1035 C   0  0  0  0  0  0
    2.1608   -5.7492   -6.2125 C   0  0  0  0  0  0
    3.5730   -5.3509   -5.7545 C   0  0  0  0  0  0
    3.6358   -3.8924   -5.2604 C   0  0  0  0  0  0
    3.8210    3.0855   -4.4226 H   0  0  0  0  0  0
    1.9982    3.0655    0.2412 H   0  0  0  0  0  0
    2.8565    5.1431   -0.7799 H   0  0  0  0  0  0
    3.7433    5.1537   -3.0615 H   0  0  0  0  0  0
    3.1569    0.2845   -4.2252 H   0  0  0  0  0  0
    2.9942   -1.4981   -4.4231 H   0  0  0  0  0  0
    2.8480   -4.1571   -3.3332 H   0  0  0  0  0  0
    0.4630   -3.9586   -3.7477 H   0  0  0  0  0  0
    0.7577   -3.4072   -5.3835 H   0  0  0  0  0  0
    1.3202   -6.1801   -4.2708 H   0  0  0  0  0  0
    0.1272   -5.7511   -5.4672 H   0  0  0  0  0  0
    2.1481   -6.7995   -6.5064 H   0  0  0  0  0  0
    1.8890   -5.1791   -7.1023 H   0  0  0  0  0  0
    3.8943   -6.0175   -4.9526 H   0  0  0  0  0  0
    4.2821   -5.4962   -6.5704 H   0  0  0  0  0  0
    3.4963   -3.2409   -6.1247 H   0  0  0  0  0  0
    4.6336   -3.6884   -4.8687 H   0  0  0  0  0  0
    0.0505   -0.0984    2.5281 C   0  0  0  0  0  0
   -0.3911   -0.7931    1.2231 C   0  0  0  0  0  0
    0.1141   -2.2486    1.1846 C   0  0  0  0  0  0
    0.0076   -0.0043   -0.0584 C   0  0  2  0  0  0
    1.4408    0.0630   -0.0860 O   0  0  0  0  0  0
   -0.6490    1.4015   -0.1777 C   0  0  0  0  0  0
   -2.1854    1.4088   -0.1244 C   0  0  0  0  0  0
    1.1344    0.0132    2.5754 H   0  0  0  0  0  0
   -0.2587   -0.6711    3.4031 H   0  0  0  0  0  0
   -0.3901    0.8936    2.6261 H   0  0  0  0  0  0
   -1.4787   -0.8622    1.2495 H   0  0  0  0  0  0
    1.2035   -2.2954    1.1674 H   0  0  0  0  0  0
   -0.2546   -2.7713    0.3015 H   0  0  0  0  0  0
   -0.2262   -2.8092    2.0561 H   0  0  0  0  0  0
   -0.3263   -0.5907   -0.9177 H   0  0  0  0  0  0
   -0.2580    2.0637    0.5948 H   0  0  0  0  0  0
   -0.3618    1.8521   -1.1277 H   0  0  0  0  0  0
   -2.5734    2.4065   -0.3316 H   0  0  0  0  0  0
   -2.5579    1.1176    0.8577 H   0  0  0  0  0  0
   -2.6107    0.7298   -0.8641 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 46  1  0  0  0
 38 47  1  0  0  0
 38 48  1  0  0  0
 38 49  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 50  1  0  0  0
 41 42  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
 42 53  1  0  0  0
 42 54  1  0  0  0
 42 55  1  0  0  0
M  END
> <s_m_entry_id>
8047

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34102.6022262038

> <r_psp_Prime_Solv_GB>
-5189.65328394358

> <r_psp_Prime_Coulomb>
-26459.4712012262

> <r_psp_Prime_vdW>
-4048.65816063856

> <r_psp_Prime_Covalent>
4419.45888209385

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.90535245606

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.120576045774

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.643438569995

> <r_psp_Prime_Bond_SGB>
49970.7176176754

> <r_psp_Prime_Angle_Covalent>
2226.17826000759

> <r_psp_Prime_Angle_SGB>
-21650.2386631584

> <r_psp_Prime_Torsion_Covalent>
1725.63718351627

> <r_psp_Prime_NB14_LJ>
4241.41836536507

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25583.5197062849

> <r_psp_Prime_NB14_SGB>
-15628.3620872922

> <r_psp_Prime_NBShort_LJ>
-7875.36955803198

> <r_psp_Prime_NBShort_Lipo>
-2177.90535245606

> <r_psp_Prime_NBShort_Elec>
-53060.3515977924

> <r_psp_Prime_NBShort_SGB>
18025.5605691144

> <r_psp_Prime_NBLong_LJ>
-414.706967971648

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.36069028131

> <r_psp_Prime_NBLong_SGB>
-1166.26476587089

> <r_psp_Prime_Self_SGB>
-34741.0659544118

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
971

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE9bQ0BASF0oW0NIXShbQ0gzXSlbQ0gzXSlbQ0gyXVtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
36.834771

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,480423-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1951

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.83756268451215

> <r_i_glide_ligand_efficiency>
-0.313502507380486

> <r_i_glide_ligand_efficiency_sa>
-0.916686891571184

> <r_i_glide_ligand_efficiency_ln>
-1.85773722902996

> <r_i_glide_gscore>
-7.83756268451215

> <r_i_glide_evdw>
-40.2318687438965

> <r_i_glide_ecoul>
-0.988855421543121

> <r_i_glide_energy>
-41.2207241654396

> <r_i_glide_einternal>
3.41388058662415

> <r_i_glide_emodel>
-58.4358518404629

> <i_i_glide_confnum>
127

> <i_i_glide_posenum>
140

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
480423

> <s_rge_R1_s_m_title>
480423

> <s_rge_R1_s_m_entry_id>
17604

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.832

> <s_rge_R1_s_m_smiles>
[*]O[C@@H](C(C)C)CC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
687

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
832

> <r_rge_R1_r_sd_MW>
102.1748

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.735

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(C)[C@H](O)CC

> <i_rge_R1_i_sd_canvasUID>
773

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(C)[C@H](O)CC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
6e63ac07aba2341ed9ecf8b95e9588b1554d6bb50f49b6a4979119a8

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-35.0917268567136

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.0550837513656

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.30346310244386

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0229709625933765

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.2076289287388

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
26.7643989652406

> <r_psp_MMGBSA_dG_Bind_vdW>
-37.8739052816181

> <r_psp_Lig_Strain_Energy>
11.2142098803292

> <r_psp_Lig_Strain_Coulomb>
2.40677928629762

> <r_psp_Lig_Strain_Covalent>
4.30366397055494

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.00235797196312904

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.470330116676195

> <r_psp_Lig_Strain_vdW>
4.97173876818967

> <r_psp_Ligand_Energy>
27.7405413866817

> <r_psp_Ligand_Coulomb>
2.49969646820266

> <r_psp_Ligand_Covalent>
24.7488931700001

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.17309118984466

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.86590254622938

> <r_psp_Ligand_vdW>
12.5309454845529

> <r_psp_Complex_Energy>
-34102.6022262038

> <r_psp_Complex_Coulomb>
-26459.4712012262

> <r_psp_Complex_Covalent>
4419.45888209385

> <r_psp_Complex_Hbond>
-550.120576045774

> <r_psp_Complex_Lipo>
-2177.90535245606

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.65328394358

> <r_psp_Complex_vdW>
-4048.65816063856

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-46.3059367369933

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.46186303770446

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0229709625931491

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.209986900697

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
27.2347290819189

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-42.8456440498126

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.40366907426855

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.10550361140282

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.31779087923497

> <r_i_glide_lipo>
-4.60370447529314

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.88232146829501

> <r_i_glide_erotb>
0.808385009502289

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2010

> <s_rge_R1_s_st_Chirality_1>
4_R_5_2_6_15

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   342.480

> <r_qp_dipole>
     6.894

> <r_qp_SASA>
   669.507

> <r_qp_FOSA>
   467.797

> <r_qp_FISA>
    37.904

> <r_qp_PISA>
   163.805

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1198.584

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0396582

> <r_qp_ACxDN^.5/SA>
   0.0068650

> <r_qp_glob>
   0.8150593

> <r_qp_QPpolrz>
    39.525

> <r_qp_QPlogPC16>
    11.234

> <r_qp_QPlogPoct>
    17.548

> <r_qp_QPlogPw>
     7.509

> <r_qp_QPlogPo/w>
     5.166

> <r_qp_QPlogS>
    -6.109

> <r_qp_CIQPlogS>
    -5.266

> <r_qp_QPlogHERG>
    -5.306

> <r_qp_QPPCaco>
  4329.648

> <r_qp_QPlogBB>
    -0.178

> <r_qp_QPPMDCK>
  2411.459

> <r_qp_QPlogKp>
    -1.065

> <r_qp_IP(eV)>
     8.399

> <r_qp_EA(eV)>
     0.479

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.901

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    54.688

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0229495314627332

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,480423
                    3D
 Structure written by MMmdl.
 55 57  0  0  1  0            999 V2000
   -1.6993    4.6061    1.6806 C   0  0  0  0  0  0
   -1.2990    3.5998    0.7943 C   0  0  0  0  0  0
   -0.8751    2.3145    1.2333 C   0  0  0  0  0  0
   -0.8607    2.0530    2.6150 C   0  0  0  0  0  0
   -1.2601    3.0513    3.5017 C   0  0  0  0  0  0
   -1.6700    4.2992    3.0408 C   0  0  0  0  0  0
   -0.5353    1.5396    0.0658 C   0  0  0  0  0  0
   -0.7758    2.3619   -1.0435 C   0  0  0  0  0  0
   -1.2155    3.5845   -0.5767 N   0  0  0  0  0  0
   -0.5778    2.0675   -2.4520 C   0  0  0  0  0  0
   -1.0375    3.0050   -3.3068 N   0  0  0  0  0  0
   -0.0434    1.0214   -2.8228 O   0  0  0  0  0  0
   -0.9571    2.9463   -4.7682 C   0  0  0  0  0  0
   -1.9601    3.8959   -5.4676 C   0  0  0  0  0  0
   -1.8790    3.8595   -7.0066 C   0  0  0  0  0  0
   -0.4434    4.0588   -7.5185 C   0  0  0  0  0  0
    0.5167    3.0327   -6.8957 C   0  0  0  0  0  0
    0.4766    3.0523   -5.3547 C   0  0  0  0  0  0
   -2.0189    5.5790    1.3366 H   0  0  0  0  0  0
   -0.5428    1.0921    2.9916 H   0  0  0  0  0  0
   -1.2508    2.8541    4.5638 H   0  0  0  0  0  0
   -1.9728    5.0497    3.7565 H   0  0  0  0  0  0
   -1.4395    4.3445   -1.2022 H   0  0  0  0  0  0
   -1.3951    3.8666   -2.9224 H   0  0  0  0  0  0
   -1.3019    1.9469   -5.0462 H   0  0  0  0  0  0
   -2.9794    3.6634   -5.1557 H   0  0  0  0  0  0
   -1.7574    4.9194   -5.1478 H   0  0  0  0  0  0
   -2.2609    2.9026   -7.3660 H   0  0  0  0  0  0
   -2.5328    4.6233   -7.4297 H   0  0  0  0  0  0
   -0.4214    3.9760   -8.6058 H   0  0  0  0  0  0
   -0.1057    5.0691   -7.2823 H   0  0  0  0  0  0
    0.2559    2.0338   -7.2493 H   0  0  0  0  0  0
    1.5342    3.2189   -7.2415 H   0  0  0  0  0  0
    0.9260    3.9880   -5.0183 H   0  0  0  0  0  0
    1.1065    2.2467   -4.9753 H   0  0  0  0  0  0
   -0.0231    0.1050    0.0971 C   0  0  0  0  0  0
    1.5252   -0.0199    0.0079 C   0  0  1  0  0  0
    2.2065    0.7316    1.1807 C   0  0  0  0  0  0
    1.9982   -1.5057   -0.0883 C   0  0  2  0  0  0
    3.4158   -1.5591   -0.1097 O   0  0  0  0  0  0
    1.4780   -2.2719   -1.3332 C   0  0  0  0  0  0
    1.9577   -3.7314   -1.4348 C   0  0  0  0  0  0
   -0.3714   -0.3995    0.9995 H   0  0  0  0  0  0
   -0.4962   -0.4451   -0.7132 H   0  0  0  0  0  0
    1.8412    0.4776   -0.9110 H   0  0  0  0  0  0
    1.9304    0.2989    2.1430 H   0  0  0  0  0  0
    1.9305    1.7857    1.2006 H   0  0  0  0  0  0
    3.2935    0.7076    1.1067 H   0  0  0  0  0  0
    1.6709   -2.0343    0.8085 H   0  0  0  0  0  0
    3.7486   -1.0953    0.6620 H   0  0  0  0  0  0
    0.3896   -2.2985   -1.3305 H   0  0  0  0  0  0
    1.7661   -1.7388   -2.2407 H   0  0  0  0  0  0
    1.5116   -4.2265   -2.2977 H   0  0  0  0  0  0
    1.6789   -4.3009   -0.5475 H   0  0  0  0  0  0
    3.0405   -3.7935   -1.5472 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 45  1  0  0  0
 38 46  1  0  0  0
 38 47  1  0  0  0
 38 48  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 49  1  0  0  0
 40 50  1  0  0  0
 41 42  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
 42 53  1  0  0  0
 42 54  1  0  0  0
 42 55  1  0  0  0
M  END
> <s_m_entry_id>
7822

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34125.2062845502

> <r_psp_Prime_Solv_GB>
-5181.7199053004

> <r_psp_Prime_Coulomb>
-26476.65785827

> <r_psp_Prime_vdW>
-4060.30758880995

> <r_psp_Prime_Covalent>
4419.47109250058

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.10239458396

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.637096098916

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.796934036483

> <r_psp_Prime_Bond_SGB>
49972.4582778343

> <r_psp_Prime_Angle_Covalent>
2225.12770019068

> <r_psp_Prime_Angle_SGB>
-21652.5108199275

> <r_psp_Prime_Torsion_Covalent>
1726.54645827342

> <r_psp_Prime_NB14_LJ>
4241.00054311466

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25592.5516445648

> <r_psp_Prime_NB14_SGB>
-15623.7171184458

> <r_psp_Prime_NBShort_LJ>
-7886.22284527378

> <r_psp_Prime_NBShort_Lipo>
-2179.10239458396

> <r_psp_Prime_NBShort_Elec>
-53086.2776148481

> <r_psp_Prime_NBShort_SGB>
18021.9428778443

> <r_psp_Prime_NBLong_LJ>
-415.085286650825

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.0681120133

> <r_psp_Prime_NBLong_SGB>
-1157.60593430675

> <r_psp_Prime_Self_SGB>
-34742.2871882989

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
746

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NAQEhdKFtDSDNdKVtDQEhdKFtPSF0pW0NIMl1bQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF0zW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTM=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
33.911815

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,480423-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1948

> <i_i_glide_rotatable_bonds>
8

> <r_i_docking_score>
-7.58278745089607

> <r_i_glide_ligand_efficiency>
-0.303311498035843

> <r_i_glide_ligand_efficiency_sa>
-0.886888199509127

> <r_i_glide_ligand_efficiency_ln>
-1.79734786366531

> <r_i_glide_gscore>
-7.58278745089607

> <r_i_glide_evdw>
-32.9594383239746

> <r_i_glide_ecoul>
-1.01606178283691

> <r_i_glide_energy>
-33.9755001068115

> <r_i_glide_einternal>
3.34980630874634

> <r_i_glide_emodel>
-36.4153392409156

> <i_i_glide_confnum>
187

> <i_i_glide_posenum>
174

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
480423

> <s_rge_R1_s_m_title>
480423

> <s_rge_R1_s_m_entry_id>
17603

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.832

> <s_rge_R1_s_m_smiles>
[*]CC(C)[C@H](O)CC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
687

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
832

> <r_rge_R1_r_sd_MW>
102.1748

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.735

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(C)[C@H](O)CC

> <i_rge_R1_i_sd_canvasUID>
773

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(C)[C@H](O)CC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
56f1942fccbef8e58afd024a83d30d8e2c0912659e76c706b6493610

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-44.3901857300516

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-9.64426091717178

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.33697840158493

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.539491015735166

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.6429375995845

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
35.0583277680862

> <r_psp_MMGBSA_dG_Bind_vdW>
-48.9588023671449

> <r_psp_Lig_Strain_Energy>
11.166410060939

> <r_psp_Lig_Strain_Coulomb>
0.769425124245025

> <r_psp_Lig_Strain_Covalent>
6.33717926969738

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0291939369630814

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.0746447577547826

> <r_psp_Lig_Strain_vdW>
3.95596697227872

> <r_psp_Ligand_Energy>
14.4349419136931

> <r_psp_Ligand_Coulomb>
-8.09778340978953

> <r_psp_Ligand_Covalent>
22.7275882775849

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.93482464689281

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.2264527058932

> <r_psp_Ligand_vdW>
11.9664143986837

> <r_psp_Complex_Energy>
-34125.2062845502

> <r_psp_Complex_Coulomb>
-26476.65785827

> <r_psp_Complex_Covalent>
4419.47109250058

> <r_psp_Complex_Hbond>
-550.637096098916

> <r_psp_Complex_Lipo>
-2179.10239458396

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5181.7199053004

> <r_psp_Complex_vdW>
-4060.30758880995

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-55.5565957909421

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-10.4136860414583

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.539491015734939

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.6721315365421

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
34.9836830103332

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-52.9147693394279

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.77560742920206

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.6634111438031

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.5218042845426

> <r_i_glide_lipo>
-4.85659645797494

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.89587182069961

> <r_i_glide_erotb>
0.970062011402747

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2219

> <s_rge_R1_s_st_Chirality_1>
4_R_5_2_6_15

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   342.480

> <r_qp_dipole>
     7.439

> <r_qp_SASA>
   678.834

> <r_qp_FOSA>
   443.488

> <r_qp_FISA>
    72.921

> <r_qp_PISA>
   162.425

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1201.267

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0460654

> <r_qp_ACxDN^.5/SA>
   0.0107163

> <r_qp_glob>
   0.8050590

> <r_qp_QPpolrz>
    38.977

> <r_qp_QPlogPC16>
    11.734

> <r_qp_QPlogPoct>
    19.508

> <r_qp_QPlogPw>
     9.940

> <r_qp_QPlogPo/w>
     4.348

> <r_qp_QPlogS>
    -5.609

> <r_qp_CIQPlogS>
    -4.811

> <r_qp_QPlogHERG>
    -5.461

> <r_qp_QPPCaco>
  2015.527

> <r_qp_QPlogBB>
    -0.608

> <r_qp_QPPMDCK>
  1055.256

> <r_qp_QPlogKp>
    -1.619

> <r_qp_IP(eV)>
     8.453

> <r_qp_EA(eV)>
     0.484

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.595

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    68.296

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.02026047846277

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,481804
                    3D
 Structure written by MMmdl.
 46 48  0  0  1  0            999 V2000
   -3.2842   -1.8884    0.5051 C   0  0  0  0  0  0
   -2.3640   -0.8836    0.1861 C   0  0  0  0  0  0
   -0.9708   -1.1413    0.0340 C   0  0  0  0  0  0
   -0.5093   -2.4562    0.2279 C   0  0  0  0  0  0
   -1.4241   -3.4587    0.5441 C   0  0  0  0  0  0
   -2.7807   -3.1776    0.6774 C   0  0  0  0  0  0
   -0.3470    0.1208   -0.2891 C   0  0  0  0  0  0
   -1.3544    1.0927   -0.3397 C   0  0  0  0  0  0
   -2.5401    0.4664   -0.0240 N   0  0  0  0  0  0
   -1.2868    2.5241   -0.5424 C   0  0  0  0  0  0
   -0.1769    2.9506   -1.1737 N   0  0  0  0  0  0
   -2.1903    3.2715   -0.1616 O   0  0  0  0  0  0
    0.1433    4.3371   -1.5147 C   0  0  0  0  0  0
    1.6523    4.5556   -1.7812 C   0  0  0  0  0  0
    2.0096    6.0063   -2.1594 C   0  0  0  0  0  0
    1.1388    6.5396   -3.3083 C   0  0  0  0  0  0
   -0.3573    6.4121   -2.9792 C   0  0  0  0  0  0
   -0.7556    4.9691   -2.6109 C   0  0  0  0  0  0
   -4.3386   -1.6836    0.6189 H   0  0  0  0  0  0
    0.5397   -2.6943    0.1313 H   0  0  0  0  0  0
   -1.0747   -4.4706    0.6895 H   0  0  0  0  0  0
   -3.4610   -3.9795    0.9248 H   0  0  0  0  0  0
   -3.4097    0.9774    0.0294 H   0  0  0  0  0  0
    0.4550    2.2515   -1.5363 H   0  0  0  0  0  0
   -0.0546    4.9217   -0.6124 H   0  0  0  0  0  0
    2.2366    4.2565   -0.9095 H   0  0  0  0  0  0
    1.9621    3.9098   -2.6047 H   0  0  0  0  0  0
    1.8867    6.6479   -1.2852 H   0  0  0  0  0  0
    3.0636    6.0684   -2.4334 H   0  0  0  0  0  0
    1.3874    7.5823   -3.5098 H   0  0  0  0  0  0
    1.3611    5.9894   -4.2240 H   0  0  0  0  0  0
   -0.6016    7.0759   -2.1483 H   0  0  0  0  0  0
   -0.9534    6.7559   -3.8255 H   0  0  0  0  0  0
   -0.6882    4.3608   -3.5143 H   0  0  0  0  0  0
   -1.8015    4.9582   -2.3021 H   0  0  0  0  0  0
    1.0159    0.3123   -0.4597 N   0  0  0  0  0  0
    1.7619   -0.3454   -1.3702 C   0  0  0  0  0  0
    1.3177   -1.1952   -2.1466 O   0  0  0  0  0  0
    3.2441    0.0579   -1.4120 C   0  0  0  0  0  0
    4.1347   -0.8656   -2.2644 C   0  0  0  0  0  0
    1.4366    1.0837    0.0379 H   0  0  0  0  0  0
    3.3099    1.0754   -1.7998 H   0  0  0  0  0  0
    3.6341    0.0890   -0.3933 H   0  0  0  0  0  0
    5.1691   -0.5228   -2.2322 H   0  0  0  0  0  0
    3.8373   -0.8620   -3.3140 H   0  0  0  0  0  0
    4.1303   -1.8910   -1.8922 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 41  1  0  0  0
 37 38  2  0  0  0
 37 39  1  0  0  0
 39 40  1  0  0  0
 39 42  1  0  0  0
 39 43  1  0  0  0
 40 44  1  0  0  0
 40 45  1  0  0  0
 40 46  1  0  0  0
M  END
> <s_m_entry_id>
7550

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34119.4511726932

> <r_psp_Prime_Solv_GB>
-5201.24014316146

> <r_psp_Prime_Coulomb>
-26470.2288195149

> <r_psp_Prime_vdW>
-4054.5233875048

> <r_psp_Prime_Covalent>
4428.80858729136

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.95603993883

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.210099155159

> <r_psp_Prime_Packing>
-57.6933791491277

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.611288327715

> <r_psp_Prime_Bond_SGB>
49971.0013469537

> <r_psp_Prime_Angle_Covalent>
2226.02429141365

> <r_psp_Prime_Angle_SGB>
-21653.171313559

> <r_psp_Prime_Torsion_Covalent>
1736.17300754999

> <r_psp_Prime_NB14_LJ>
4238.55238141871

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25588.6811617675

> <r_psp_Prime_NB14_SGB>
-15629.8838781978

> <r_psp_Prime_NBShort_LJ>
-7877.70869035078

> <r_psp_Prime_NBShort_Lipo>
-2173.95603993883

> <r_psp_Prime_NBShort_Elec>
-53075.7119911814

> <r_psp_Prime_NBShort_SGB>
18023.1189472764

> <r_psp_Prime_NBLong_LJ>
-415.367078572726

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.80200989902

> <r_psp_Prime_NBLong_SGB>
-1173.22794339103

> <r_psp_Prime_Self_SGB>
-34739.0773022437

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
474

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtOSF1DKD1PKVtDSDJdW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
32.360885

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,481804-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2444

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-6.31452017641936

> <r_i_glide_ligand_efficiency>
-0.274544355496494

> <r_i_glide_ligand_efficiency_sa>
-0.780767626285078

> <r_i_glide_ligand_efficiency_ln>
-1.52690823556155

> <r_i_glide_gscore>
-6.31452017641936

> <r_i_glide_evdw>
-35.2112617492676

> <r_i_glide_ecoul>
0.806236147880554

> <r_i_glide_energy>
-34.405025601387

> <r_i_glide_einternal>
14.8854846954346

> <r_i_glide_emodel>
-37.1999927701984

> <i_i_glide_confnum>
7

> <i_i_glide_posenum>
321

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
481804

> <s_rge_R1_s_m_title>
481804

> <s_rge_R1_s_m_entry_id>
18016

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.1019

> <s_rge_R1_s_m_smiles>
[*]NC(=O)CC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
843

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
1019

> <r_rge_R1_r_sd_MW>
73.0938

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
5

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
43.09

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.1966

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NC(=O)CC

> <i_rge_R1_i_sd_canvasUID>
960

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NC(=O)CC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
099653f791b3703bbd4243c0d806be8b75e272b4ad4a13e9cc93966f

> <i_psp_number_heavy_atoms>
23

> <r_psp_MMGBSA_dG_Bind>
-34.2789782388718

> <r_psp_MMGBSA_dG_Bind_Coulomb>
2.81573244220999

> <r_psp_MMGBSA_dG_Bind_Covalent>
16.4282627071434

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.112494071977608

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.9168343041547

> <r_psp_MMGBSA_dG_Bind_Packing>
-1.8487367219188

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
14.4609113816805

> <r_psp_MMGBSA_dG_Bind_vdW>
-44.1058196717736

> <r_psp_Lig_Strain_Energy>
16.4468444003155

> <r_psp_Lig_Strain_Coulomb>
0.913705070091808

> <r_psp_Lig_Strain_Covalent>
16.4284635752574

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.056322189200559

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.0044630797518721

> <r_psp_Lig_Strain_vdW>
-0.956109513986121

> <r_psp_Ligand_Energy>
10.0788462794301

> <r_psp_Ligand_Coulomb>
-14.1287380140928

> <r_psp_Ligand_Covalent>
21.9737987628022

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.51457329719093

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.14927418055058

> <r_psp_Ligand_vdW>
12.8976330084621

> <r_psp_Complex_Energy>
-34119.4511726932

> <r_psp_Complex_Coulomb>
-26470.2288195149

> <r_psp_Complex_Covalent>
4428.80858729136

> <r_psp_Complex_Hbond>
-550.210099155159

> <r_psp_Complex_Lipo>
-2173.95603993883

> <r_psp_Complex_Packing>
-57.6933791491277

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5201.24014316146

> <r_psp_Complex_vdW>
-4054.5233875048

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.725822639135

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
1.90202737207801

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.11249407197738

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.9731564933504

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-1.84873672191885

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
14.4564483019303

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-43.149710157792

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.49039035821182

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.23558553731773

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.28896776274903

> <r_i_glide_lipo>
-3.13359483847473

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.38832860086725

> <r_i_glide_erotb>
0.9455422727712

> <r_i_glide_esite>
-0.0985113445672825

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2449

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   313.399

> <r_qp_dipole>
     4.507

> <r_qp_SASA>
   608.249

> <r_qp_FOSA>
   337.939

> <r_qp_FISA>
    97.304

> <r_qp_PISA>
   173.006

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1066.786

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0190372

> <r_qp_ACxDN^.5/SA>
   0.0093002

> <r_qp_glob>
   0.8301092

> <r_qp_QPpolrz>
    35.623

> <r_qp_QPlogPC16>
    10.463

> <r_qp_QPlogPoct>
    16.700

> <r_qp_QPlogPw>
     9.009

> <r_qp_QPlogPo/w>
     3.649

> <r_qp_QPlogS>
    -5.124

> <r_qp_CIQPlogS>
    -4.414

> <r_qp_QPlogHERG>
    -5.106

> <r_qp_QPPCaco>
  1183.492

> <r_qp_QPlogBB>
    -0.619

> <r_qp_QPPMDCK>
   593.517

> <r_qp_QPlogKp>
    -2.319

> <r_qp_IP(eV)>
     8.286

> <r_qp_EA(eV)>
     0.568

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.509

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    84.657

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.0112823245828787

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,481883
                    3D
 Structure written by MMmdl.
 49 51  0  0  1  0            999 V2000
   -3.3785   -1.6588    0.0787 C   0  0  0  0  0  0
   -2.3208   -0.7549   -0.0707 C   0  0  0  0  0  0
   -0.9560   -1.1481    0.0455 C   0  0  0  0  0  0
   -0.6699   -2.4945    0.3358 C   0  0  0  0  0  0
   -1.7215   -3.3972    0.4808 C   0  0  0  0  0  0
   -3.0450   -2.9852    0.3530 C   0  0  0  0  0  0
   -0.1623    0.0394   -0.1668 C   0  0  0  0  0  0
   -1.0409    1.0990   -0.4229 C   0  0  0  0  0  0
   -2.3208    0.5993   -0.3243 N   0  0  0  0  0  0
   -0.7916    2.5090   -0.6309 C   0  0  0  0  0  0
    0.4459    2.7979   -1.0753 N   0  0  0  0  0  0
   -1.6616    3.3560   -0.4178 O   0  0  0  0  0  0
    0.9684    4.1297   -1.3815 C   0  0  0  0  0  0
    2.5155    4.1685   -1.4196 C   0  0  0  0  0  0
    3.0942    5.5545   -1.7650 C   0  0  0  0  0  0
    2.4695    6.1436   -3.0400 C   0  0  0  0  0  0
    0.9371    6.2002   -2.9349 C   0  0  0  0  0  0
    0.3209    4.8253   -2.6088 C   0  0  0  0  0  0
   -4.4103   -1.3524   -0.0109 H   0  0  0  0  0  0
    0.3501   -2.8328    0.4422 H   0  0  0  0  0  0
   -1.5064   -4.4334    0.6975 H   0  0  0  0  0  0
   -3.8349   -3.7122    0.4734 H   0  0  0  0  0  0
   -3.1299    1.1922   -0.4419 H   0  0  0  0  0  0
    1.0494    2.0246   -1.3153 H   0  0  0  0  0  0
    0.7064    4.7586   -0.5267 H   0  0  0  0  0  0
    2.9254    3.8332   -0.4656 H   0  0  0  0  0  0
    2.8653    3.4661   -2.1777 H   0  0  0  0  0  0
    2.9230    6.2361   -0.9302 H   0  0  0  0  0  0
    4.1766    5.4848   -1.8812 H   0  0  0  0  0  0
    2.8672    7.1429   -3.2214 H   0  0  0  0  0  0
    2.7562    5.5393   -3.9022 H   0  0  0  0  0  0
    0.6552    6.9144   -2.1594 H   0  0  0  0  0  0
    0.5155    6.5830   -3.8652 H   0  0  0  0  0  0
    0.4475    4.1850   -3.4832 H   0  0  0  0  0  0
   -0.7528    4.9454   -2.4592 H   0  0  0  0  0  0
    1.2197    0.1000   -0.0769 N   0  0  0  0  0  0
    2.0585   -0.6433   -0.8276 C   0  0  0  0  0  0
    1.6901   -1.4786   -1.6577 O   0  0  0  0  0  0
    3.5629   -0.3797   -0.6218 C   0  0  0  0  0  0
    4.2060    0.1851   -1.9048 C   0  0  0  0  0  0
    4.2913   -1.6481   -0.1327 C   0  0  0  0  0  0
    1.6099    0.8471    0.4790 H   0  0  0  0  0  0
    3.6811    0.3783    0.1557 H   0  0  0  0  0  0
    3.7090    1.1001   -2.2311 H   0  0  0  0  0  0
    4.1556   -0.5262   -2.7309 H   0  0  0  0  0  0
    5.2564    0.4296   -1.7436 H   0  0  0  0  0  0
    3.8610   -2.0218    0.7980 H   0  0  0  0  0  0
    5.3457   -1.4454    0.0585 H   0  0  0  0  0  0
    4.2387   -2.4556   -0.8648 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 37 38  2  0  0  0
 37 39  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 43  1  0  0  0
 40 44  1  0  0  0
 40 45  1  0  0  0
 40 46  1  0  0  0
 41 47  1  0  0  0
 41 48  1  0  0  0
 41 49  1  0  0  0
M  END
> <s_m_entry_id>
7665

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34107.3559072786

> <r_psp_Prime_Solv_GB>
-5186.6894748313

> <r_psp_Prime_Coulomb>
-26463.2157871698

> <r_psp_Prime_vdW>
-4054.32325398579

> <r_psp_Prime_Covalent>
4417.2480561051

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.98621632338

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.136697085856

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.316963034169

> <r_psp_Prime_Bond_SGB>
49981.2111061674

> <r_psp_Prime_Angle_Covalent>
2223.16932987333

> <r_psp_Prime_Angle_SGB>
-21654.5879283594

> <r_psp_Prime_Torsion_Covalent>
1726.7617631976

> <r_psp_Prime_NB14_LJ>
4240.97886976924

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25606.0817811649

> <r_psp_Prime_NB14_SGB>
-15635.9376339769

> <r_psp_Prime_NBShort_LJ>
-7880.64320465047

> <r_psp_Prime_NBShort_Lipo>
-2173.98621632338

> <r_psp_Prime_NBShort_Elec>
-53089.3409248994

> <r_psp_Prime_NBShort_SGB>
18032.602456203

> <r_psp_Prime_NBLong_LJ>
-414.658919104559

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1020.04335656472

> <r_psp_Prime_NBLong_SGB>
-1162.77180629238

> <r_psp_Prime_Self_SGB>
-34747.205668573

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
589

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtOSF1DKD1PKVtDSF0oW0NIM10pW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
36.009516

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,481883-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2267

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-7.99520061098206

> <r_i_glide_ligand_efficiency>
-0.333133358790919

> <r_i_glide_ligand_efficiency_sa>
-0.960922886124579

> <r_i_glide_ligand_efficiency_ln>
-1.9136183820581

> <r_i_glide_gscore>
-7.99520061098206

> <r_i_glide_evdw>
-41.111270904541

> <r_i_glide_ecoul>
-0.968993961811066

> <r_i_glide_energy>
-42.0802648663521

> <r_i_glide_einternal>
2.09463238716125

> <r_i_glide_emodel>
-60.5196112862358

> <i_i_glide_confnum>
113

> <i_i_glide_posenum>
281

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
481883

> <s_rge_R1_s_m_title>
481883

> <s_rge_R1_s_m_entry_id>
17852

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.938

> <s_rge_R1_s_m_smiles>
[*]NC(=O)C(C)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
773

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
938

> <r_rge_R1_r_sd_MW>
87.1204

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
43.09

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.2659

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NC(=O)C(C)C

> <i_rge_R1_i_sd_canvasUID>
879

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NC(=O)C(C)C

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
c3f94a9cb8ebb6db2b85c7a16485b69f45c75652799635a9e9e8bf90

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-36.6882531986557

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-1.27010512372726

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.62885282706884

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0390920026745789

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.1703890151944

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
30.5356030950816

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.373122979121

> <r_psp_Lig_Strain_Energy>
4.36599677717248

> <r_psp_Lig_Strain_Coulomb>
1.12650457095452

> <r_psp_Lig_Strain_Covalent>
1.6290536951827

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.00114872495238671

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.549554697475827

> <r_psp_Lig_Strain_vdW>
2.16114193346349

> <r_psp_Ligand_Energy>
24.5833866538908

> <r_psp_Ligand_Coulomb>
-3.02986810306984

> <r_psp_Ligand_Covalent>
25.2126774566251

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.29119497070065

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.6732975637868

> <r_psp_Ligand_vdW>
14.365069834823

> <r_psp_Complex_Energy>
-34107.3559072786

> <r_psp_Complex_Coulomb>
-26463.2157871698

> <r_psp_Complex_Covalent>
4417.2480561051

> <r_psp_Complex_Hbond>
-550.136697085856

> <r_psp_Complex_Lipo>
-2173.98621632338

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5186.6894748313

> <r_psp_Complex_vdW>
-4054.32325398579

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-41.0542499757794

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-2.39660969472243

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0390920026743515

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.1692402902372

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
31.0851577925587

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-47.5342649125892

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.52867721661066

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.29301582491598

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.78118250467835

> <r_i_glide_lipo>
-4.2618057588801

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.40781743605431

> <r_i_glide_erotb>
0.875335223451053

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1847

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   327.425

> <r_qp_dipole>
     4.354

> <r_qp_SASA>
   616.795

> <r_qp_FOSA>
   353.283

> <r_qp_FISA>
    92.257

> <r_qp_PISA>
   171.254

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1107.947

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0171101

> <r_qp_ACxDN^.5/SA>
   0.0091714

> <r_qp_glob>
   0.8395317

> <r_qp_QPpolrz>
    37.253

> <r_qp_QPlogPC16>
    10.822

> <r_qp_QPlogPoct>
    17.263

> <r_qp_QPlogPw>
     8.983

> <r_qp_QPlogPo/w>
     3.944

> <r_qp_QPlogS>
    -5.273

> <r_qp_CIQPlogS>
    -4.693

> <r_qp_QPlogHERG>
    -4.945

> <r_qp_QPPCaco>
  1321.378

> <r_qp_QPlogBB>
    -0.550

> <r_qp_QPPMDCK>
   668.599

> <r_qp_QPlogKp>
    -2.232

> <r_qp_IP(eV)>
     8.287

> <r_qp_EA(eV)>
     0.564

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.623

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    82.378

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0102142266659082

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,481883
                    3D
 Structure written by MMmdl.
 49 51  0  0  1  0            999 V2000
   -3.3837    1.6666   -0.0656 C   0  0  0  0  0  0
   -2.3056    0.7750   -0.0325 C   0  0  0  0  0  0
   -0.9505    1.2077   -0.0555 C   0  0  0  0  0  0
   -0.6930    2.5886   -0.1154 C   0  0  0  0  0  0
   -1.7629    3.4809   -0.1497 C   0  0  0  0  0  0
   -3.0782    3.0262   -0.1253 C   0  0  0  0  0  0
   -0.1123    0.0353   -0.0037 C   0  0  0  0  0  0
   -0.9738   -1.0701    0.0345 C   0  0  0  0  0  0
   -2.2705   -0.5966    0.0270 N   0  0  0  0  0  0
   -0.6393   -2.4808    0.1185 C   0  0  0  0  0  0
   -1.6819   -3.3288   -0.0032 N   0  0  0  0  0  0
    0.5221   -2.8593    0.2763 O   0  0  0  0  0  0
   -1.6103   -4.7905    0.0599 C   0  0  0  0  0  0
   -1.2340   -5.3709    1.4500 C   0  0  0  0  0  0
   -1.2137   -6.9115    1.4917 C   0  0  0  0  0  0
   -2.5068   -7.5286    0.9353 C   0  0  0  0  0  0
   -2.7988   -7.0225   -0.4866 C   0  0  0  0  0  0
   -2.8478   -5.4835   -0.5607 C   0  0  0  0  0  0
   -4.4088    1.3268   -0.0463 H   0  0  0  0  0  0
    0.3208    2.9608   -0.1311 H   0  0  0  0  0  0
   -1.5681    4.5425   -0.1946 H   0  0  0  0  0  0
   -3.8830    3.7463   -0.1531 H   0  0  0  0  0  0
   -3.0652   -1.2182    0.0618 H   0  0  0  0  0  0
   -2.6108   -2.9384   -0.0555 H   0  0  0  0  0  0
   -0.7871   -5.0784   -0.5994 H   0  0  0  0  0  0
   -0.2612   -4.9967    1.7712 H   0  0  0  0  0  0
   -1.9626   -5.0239    2.1845 H   0  0  0  0  0  0
   -0.3627   -7.2752    0.9136 H   0  0  0  0  0  0
   -1.0505   -7.2516    2.5150 H   0  0  0  0  0  0
   -2.4283   -8.6165    0.9341 H   0  0  0  0  0  0
   -3.3430   -7.2830    1.5918 H   0  0  0  0  0  0
   -2.0296   -7.3921   -1.1667 H   0  0  0  0  0  0
   -3.7415   -7.4400   -0.8425 H   0  0  0  0  0  0
   -3.7406   -5.1527   -0.0273 H   0  0  0  0  0  0
   -2.9698   -5.1771   -1.6009 H   0  0  0  0  0  0
    0.7751    0.8360    3.3587 N   0  0  0  0  0  0
    1.6026    1.1280    2.3516 C   0  0  0  0  0  0
    2.0004    2.2751    2.1538 O   0  0  0  0  0  0
    2.0369   -0.0316    1.4293 C   0  0  1  0  0  0
    1.4134    0.0623    0.0097 C   0  0  0  0  0  0
    3.5760   -0.1208    1.3497 C   0  0  0  0  0  0
    0.4616    1.5652    3.9825 H   0  0  0  0  0  0
    0.4525   -0.1104    3.4964 H   0  0  0  0  0  0
    1.7017   -0.9693    1.8771 H   0  0  0  0  0  0
    1.7903   -0.7632   -0.5950 H   0  0  0  0  0  0
    1.7771    0.9593   -0.4945 H   0  0  0  0  0  0
    4.0232   -0.2260    2.3394 H   0  0  0  0  0  0
    4.0113    0.7661    0.8861 H   0  0  0  0  0  0
    3.8890   -0.9857    0.7637 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 37 38  2  0  0  0
 37 39  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 44  1  0  0  0
 40 45  1  0  0  0
 40 46  1  0  0  0
 41 47  1  0  0  0
 41 48  1  0  0  0
 41 49  1  0  0  0
M  END
> <s_m_entry_id>
7104

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34160.3229660627

> <r_psp_Prime_Solv_GB>
-5193.38379234153

> <r_psp_Prime_Coulomb>
-26510.3685812141

> <r_psp_Prime_vdW>
-4056.55325320119

> <r_psp_Prime_Covalent>
4420.5551440207

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.48039130323

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.83955803584

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.330950347625

> <r_psp_Prime_Bond_SGB>
49995.8047901113

> <r_psp_Prime_Angle_Covalent>
2223.27202290543

> <r_psp_Prime_Angle_SGB>
-21672.8612345463

> <r_psp_Prime_Torsion_Covalent>
1729.95217076764

> <r_psp_Prime_NB14_LJ>
4240.4568620156

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25561.5781912377

> <r_psp_Prime_NB14_SGB>
-15621.8626389454

> <r_psp_Prime_NBShort_LJ>
-7882.24182963555

> <r_psp_Prime_NBShort_Lipo>
-2173.48039130323

> <r_psp_Prime_NBShort_Elec>
-53091.8496807762

> <r_psp_Prime_NBShort_SGB>
18025.3503173216

> <r_psp_Prime_NBLong_LJ>
-414.768285581236

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.90290832439

> <r_psp_Prime_NBLong_SGB>
-1166.28699353489

> <r_psp_Prime_Self_SGB>
-34753.5280327478

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
28

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NAQEhdKFtDSDNdKUMoPU8pW05IMl0pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
29.677141

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,481883-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2269

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.32129844152146

> <r_i_glide_ligand_efficiency>
-0.346720768396727

> <r_i_glide_ligand_efficiency_sa>
-1.0001157574142

> <r_i_glide_ligand_efficiency_ln>
-1.99166855656057

> <r_i_glide_gscore>
-8.32129844152146

> <r_i_glide_evdw>
-36.2064056396484

> <r_i_glide_ecoul>
-3.33866572380066

> <r_i_glide_energy>
-39.5450713634491

> <r_i_glide_einternal>
1.30366170406342

> <r_i_glide_emodel>
-61.2097454392098

> <i_i_glide_confnum>
26

> <i_i_glide_posenum>
362

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
481883

> <s_rge_R1_s_m_title>
481883

> <s_rge_R1_s_m_entry_id>
17853

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.938

> <s_rge_R1_s_m_smiles>
[*]CC(C)C(=O)N

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
773

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
938

> <r_rge_R1_r_sd_MW>
87.1204

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
43.09

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.2659

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NC(=O)C(C)C

> <i_rge_R1_i_sd_canvasUID>
879

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NC(=O)C(C)C

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
89bd0d435996980e61e1bfa8ba57168e4affe369963ff5206a5ea705

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-42.6088071164777

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-2.122722064556

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.32207296340493

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.741952952659403

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.152128951062

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
23.530841681637

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.444917793167

> <r_psp_Lig_Strain_Energy>
9.90745508997762

> <r_psp_Lig_Strain_Coulomb>
5.56211908122805

> <r_psp_Lig_Strain_Covalent>
4.32227383151856

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0584325313168197

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-2.08948640766937

> <r_psp_Lig_Strain_vdW>
2.05411605358357

> <r_psp_Ligand_Energy>
-22.4631182124695

> <r_psp_Ligand_Coulomb>
-49.3300452065532

> <r_psp_Ligand_Covalent>
25.8265452358817

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.80363001469012

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.3628536605772

> <r_psp_Ligand_vdW>
13.2068654334693

> <r_psp_Complex_Energy>
-34160.3229660627

> <r_psp_Complex_Coulomb>
-26510.3685812141

> <r_psp_Complex_Covalent>
4420.5551440207

> <r_psp_Complex_Hbond>
-550.83955803584

> <r_psp_Complex_Lipo>
-2173.48039130323

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5193.38379234153

> <r_psp_Complex_vdW>
-4056.55325320119

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-52.516262206409

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-7.68484114582316

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.741952952659176

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.2105614823736

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
25.6203280893078

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.4990338467551

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.77536696318657

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.66305044477986

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.1982427337298

> <r_i_glide_lipo>
-4.15760472194412

> <r_i_glide_hbond>
-0.32

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.40790880247587

> <r_i_glide_erotb>
0.875335223451053

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1361

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
1

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   327.425

> <r_qp_dipole>
     9.627

> <r_qp_SASA>
   626.132

> <r_qp_FOSA>
   345.637

> <r_qp_FISA>
   123.759

> <r_qp_PISA>
   156.736

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1105.802

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0838078

> <r_qp_ACxDN^.5/SA>
   0.0159711

> <r_qp_glob>
   0.8259441

> <r_qp_QPpolrz>
    36.387

> <r_qp_QPlogPC16>
    11.360

> <r_qp_QPlogPoct>
    21.370

> <r_qp_QPlogPw>
    14.911

> <r_qp_QPlogPo/w>
     2.285

> <r_qp_QPlogS>
    -3.703

> <r_qp_CIQPlogS>
    -3.502

> <r_qp_QPlogHERG>
    -3.721

> <r_qp_QPPCaco>
   395.129

> <r_qp_QPlogBB>
    -0.947

> <r_qp_QPPMDCK>
   317.884

> <r_qp_QPlogKp>
    -2.768

> <r_qp_IP(eV)>
     8.441

> <r_qp_EA(eV)>
     0.481

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.090

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    86.799

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
    28.336

> <r_qp_PSA>
    96.392

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.11073883153307

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,482286
                    3D
 Structure written by MMmdl.
 49 51  0  0  1  0            999 V2000
   -3.2537   -1.4602    0.0102 C   0  0  0  0  0  0
   -2.1277   -0.6295    0.0317 C   0  0  0  0  0  0
   -0.8003   -1.1420   -0.0198 C   0  0  0  0  0  0
   -0.6194   -2.5339   -0.1004 C   0  0  0  0  0  0
   -1.7392   -3.3630   -0.1246 C   0  0  0  0  0  0
   -3.0259   -2.8343   -0.0695 C   0  0  0  0  0  0
    0.0864   -0.0077    0.0293 C   0  0  0  0  0  0
   -0.7015    1.1521    0.0867 C   0  0  0  0  0  0
   -2.0174    0.7422    0.1028 N   0  0  0  0  0  0
   -0.3439    2.5538    0.1750 C   0  0  0  0  0  0
    0.9662    2.8147    0.0120 N   0  0  0  0  0  0
   -1.1961    3.4245    0.3632 O   0  0  0  0  0  0
    1.6046    4.1298    0.0585 C   0  0  0  0  0  0
    1.5764    4.8279    1.4449 C   0  0  0  0  0  0
    2.3124    6.1821    1.4704 C   0  0  0  0  0  0
    3.7347    6.0853    0.8955 C   0  0  0  0  0  0
    3.7213    5.4979   -0.5248 C   0  0  0  0  0  0
    3.0137    4.1299   -0.5822 C   0  0  0  0  0  0
   -4.2579   -1.0646    0.0524 H   0  0  0  0  0  0
    0.3719   -2.9602   -0.1446 H   0  0  0  0  0  0
   -1.6070   -4.4334   -0.1870 H   0  0  0  0  0  0
   -3.8709   -3.5072   -0.0893 H   0  0  0  0  0  0
   -2.7761    1.4065    0.1568 H   0  0  0  0  0  0
    1.5949    2.0269   -0.0540 H   0  0  0  0  0  0
    1.0129    4.7744   -0.5964 H   0  0  0  0  0  0
    0.5486    4.9786    1.7771 H   0  0  0  0  0  0
    2.0519    4.1736    2.1774 H   0  0  0  0  0  0
    1.7405    6.9131    0.8965 H   0  0  0  0  0  0
    2.3504    6.5632    2.4916 H   0  0  0  0  0  0
    4.1997    7.0718    0.8858 H   0  0  0  0  0  0
    4.3520    5.4626    1.5451 H   0  0  0  0  0  0
    3.2184    6.1932   -1.1989 H   0  0  0  0  0  0
    4.7425    5.4025   -0.8958 H   0  0  0  0  0  0
    3.6402    3.4094   -0.0533 H   0  0  0  0  0  0
    2.9572    3.7962   -1.6195 H   0  0  0  0  0  0
    1.4236   -0.2031   -2.4839 C   0  0  0  0  0  0
    2.1646   -0.2568   -1.1400 C   0  0  0  0  0  0
    3.3863   -0.4136   -1.1684 O   0  0  0  0  0  0
    1.4718   -0.1164    0.0245 N   0  0  0  0  0  0
    2.1350   -0.1786    1.3352 C   0  0  0  0  0  0
    2.3239   -1.6081    1.8663 C   0  0  0  0  0  0
    0.7658   -1.0652   -2.5940 H   0  0  0  0  0  0
    2.1300   -0.2104   -3.3147 H   0  0  0  0  0  0
    0.8264    0.7058   -2.5627 H   0  0  0  0  0  0
    3.1014    0.3262    1.2868 H   0  0  0  0  0  0
    1.5481    0.3904    2.0581 H   0  0  0  0  0  0
    2.8548   -1.5928    2.8182 H   0  0  0  0  0  0
    2.9060   -2.2194    1.1761 H   0  0  0  0  0  0
    1.3658   -2.0981    2.0400 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  2  0  0  0
 37 39  1  0  0  0
 39 40  1  0  0  0
 40 41  1  0  0  0
 40 45  1  0  0  0
 40 46  1  0  0  0
 41 47  1  0  0  0
 41 48  1  0  0  0
 41 49  1  0  0  0
M  END
> <s_m_entry_id>
7374

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34115.4004640136

> <r_psp_Prime_Solv_GB>
-5188.27662647889

> <r_psp_Prime_Coulomb>
-26472.7933751239

> <r_psp_Prime_vdW>
-4059.57410574129

> <r_psp_Prime_Covalent>
4425.37791110663

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.71229968923

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.169434099411

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.488529724365

> <r_psp_Prime_Bond_SGB>
49976.5468512994

> <r_psp_Prime_Angle_Covalent>
2222.5978472244

> <r_psp_Prime_Angle_SGB>
-21658.2024000287

> <r_psp_Prime_Torsion_Covalent>
1735.29153415786

> <r_psp_Prime_NB14_LJ>
4241.44816014038

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25577.3951010515

> <r_psp_Prime_NB14_SGB>
-15626.1826233225

> <r_psp_Prime_NBShort_LJ>
-7886.35874300794

> <r_psp_Prime_NBShort_Lipo>
-2173.71229968923

> <r_psp_Prime_NBShort_Elec>
-53066.9902251975

> <r_psp_Prime_NBShort_SGB>
18026.2054734455

> <r_psp_Prime_NBLong_LJ>
-414.663522873721

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.80174902209

> <r_psp_Prime_NBLong_SGB>
-1163.53228332991

> <r_psp_Prime_Self_SGB>
-34743.1116445427

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
298

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oQyg9TylbQ0gzXSlbQ0gyXVtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
40.128711

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,482286-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2271

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.13408696826027

> <r_i_glide_ligand_efficiency>
-0.338920290344178

> <r_i_glide_ligand_efficiency_sa>
-0.977615285199067

> <r_i_glide_ligand_efficiency_ln>
-1.94686026043443

> <r_i_glide_gscore>
-8.13408696826027

> <r_i_glide_evdw>
-37.5813789367676

> <r_i_glide_ecoul>
-2.0133638381958

> <r_i_glide_energy>
-39.5947427749634

> <r_i_glide_einternal>
6.23935604095459

> <r_i_glide_emodel>
-53.2667928478472

> <i_i_glide_confnum>
42

> <i_i_glide_posenum>
293

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
482286

> <s_rge_R1_s_m_title>
482286

> <s_rge_R1_s_m_entry_id>
17855

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.939

> <s_rge_R1_s_m_smiles>
CCN([*])C(=O)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
774

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
939

> <r_rge_R1_r_sd_MW>
87.1204

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
29.1

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.2774

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(=O)NCC

> <i_rge_R1_i_sd_canvasUID>
880

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(=O)NCC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
1382a020856fe1256287cbff66362d2583dbd87162b51e3f89c56414

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-43.3063023376526

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-7.70149747587493

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.64916159961922

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0718290162302537

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.7211452016004

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
29.9667725966419

> <r_psp_MMGBSA_dG_Bind_vdW>
-49.4277648401212

> <r_psp_Lig_Strain_Energy>
5.96914426676787

> <r_psp_Lig_Strain_Coulomb>
0.945714228587867

> <r_psp_Lig_Strain_Covalent>
5.64936246773294

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.00171791989271552

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.3746768197868

> <r_psp_Lig_Strain_vdW>
0.750462310126544

> <r_psp_Ligand_Energy>
23.1568790578029

> <r_psp_Ligand_Coulomb>
-6.17606370502433

> <r_psp_Ligand_Covalent>
29.3222236855994

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.46652215015355

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.6916187129436

> <r_psp_Ligand_vdW>
13.1688599403249

> <r_psp_Complex_Energy>
-34115.4004640136

> <r_psp_Complex_Coulomb>
-26472.7933751239

> <r_psp_Complex_Covalent>
4425.37791110663

> <r_psp_Complex_Hbond>
-550.169434099411

> <r_psp_Complex_Lipo>
-2173.71229968923

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.27662647889

> <r_psp_Complex_vdW>
-4059.57410574129

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.2754466043698

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-8.64721170450139

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0718290162300264

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.7194272817028

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
31.3414494164308

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.178227150252

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.80442926406886

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.70664389610329

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.3651853461271

> <r_i_glide_lipo>
-4.13596863943406

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.5173129850193

> <r_i_glide_erotb>
0.700268178760843

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1698

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   327.425

> <r_qp_dipole>
     2.456

> <r_qp_SASA>
   600.716

> <r_qp_FOSA>
   364.179

> <r_qp_FISA>
    86.487

> <r_qp_PISA>
   150.050

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1092.929

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0055181

> <r_qp_ACxDN^.5/SA>
   0.0129482

> <r_qp_glob>
   0.8541947

> <r_qp_QPpolrz>
    36.450

> <r_qp_QPlogPC16>
    10.517

> <r_qp_QPlogPoct>
    17.617

> <r_qp_QPlogPw>
    10.238

> <r_qp_QPlogPo/w>
     3.299

> <r_qp_QPlogS>
    -4.561

> <r_qp_CIQPlogS>
    -4.156

> <r_qp_QPlogHERG>
    -4.607

> <r_qp_QPPCaco>
  1498.806

> <r_qp_QPlogBB>
    -0.468

> <r_qp_QPPMDCK>
   766.143

> <r_qp_QPlogKp>
    -2.201

> <r_qp_IP(eV)>
     8.758

> <r_qp_EA(eV)>
     0.826

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.342

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    75.371

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0566776120777963

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,482286
                    3D
 Structure written by MMmdl.
 49 51  0  0  1  0            999 V2000
   -3.3105    1.6909    0.1187 C   0  0  0  0  0  0
   -2.2565    0.7717    0.0731 C   0  0  0  0  0  0
   -0.8911    1.1709    0.0441 C   0  0  0  0  0  0
   -0.5973    2.5456    0.0618 C   0  0  0  0  0  0
   -1.6434    3.4652    0.1095 C   0  0  0  0  0  0
   -2.9698    3.0434    0.1373 C   0  0  0  0  0  0
   -0.0828   -0.0220   -0.0048 C   0  0  0  0  0  0
   -0.9715   -1.1052    0.0142 C   0  0  0  0  0  0
   -2.2562   -0.6016    0.0405 N   0  0  0  0  0  0
   -0.6787   -2.5220   -0.0779 C   0  0  0  0  0  0
   -1.6793   -3.3374    0.3152 N   0  0  0  0  0  0
    0.4150   -2.9298   -0.4718 O   0  0  0  0  0  0
   -1.6455   -4.8015    0.3114 C   0  0  0  0  0  0
   -2.7055   -5.4328    1.2469 C   0  0  0  0  0  0
   -2.7007   -6.9744    1.2406 C   0  0  0  0  0  0
   -2.7684   -7.5512   -0.1826 C   0  0  0  0  0  0
   -1.6371   -6.9954   -1.0627 C   0  0  0  0  0  0
   -1.6246   -5.4543   -1.0968 C   0  0  0  0  0  0
   -4.3439    1.3773    0.1380 H   0  0  0  0  0  0
    0.4259    2.8907    0.0355 H   0  0  0  0  0  0
   -1.4214    4.5222    0.1227 H   0  0  0  0  0  0
   -3.7555    3.7841    0.1722 H   0  0  0  0  0  0
   -3.0656   -1.2049    0.0316 H   0  0  0  0  0  0
   -2.5646   -2.9209    0.5622 H   0  0  0  0  0  0
   -0.6913   -5.0814    0.7658 H   0  0  0  0  0  0
   -2.5651   -5.0777    2.2691 H   0  0  0  0  0  0
   -3.6962   -5.1020    0.9301 H   0  0  0  0  0  0
   -1.7963   -7.3347    1.7332 H   0  0  0  0  0  0
   -3.5367   -7.3495    1.8323 H   0  0  0  0  0  0
   -2.7103   -8.6397   -0.1456 H   0  0  0  0  0  0
   -3.7341   -7.3119   -0.6304 H   0  0  0  0  0  0
   -0.6779   -7.3538   -0.6857 H   0  0  0  0  0  0
   -1.7284   -7.3877   -2.0764 H   0  0  0  0  0  0
   -2.5044   -5.1229   -1.6507 H   0  0  0  0  0  0
   -0.7531   -5.1195   -1.6609 H   0  0  0  0  0  0
    1.4420   -0.0292   -0.0515 C   0  0  0  0  0  0
    2.0287    0.1723   -1.4584 C   0  0  0  0  0  0
    1.3526    0.6627   -2.3657 O   0  0  0  0  0  0
    3.3099   -0.2044   -1.6173 N   0  0  0  0  0  0
    4.0705   -0.1014   -2.8615 C   0  0  0  0  0  0
    3.7156   -1.1912   -3.8849 C   0  0  0  0  0  0
    1.8410    0.7561    0.5914 H   0  0  0  0  0  0
    1.8341   -0.9582    0.3634 H   0  0  0  0  0  0
    3.8011   -0.5882   -0.8232 H   0  0  0  0  0  0
    3.9390    0.8882   -3.3041 H   0  0  0  0  0  0
    5.1286   -0.1775   -2.6092 H   0  0  0  0  0  0
    4.3112   -1.0749   -4.7906 H   0  0  0  0  0  0
    2.6662   -1.1416   -4.1777 H   0  0  0  0  0  0
    3.9155   -2.1873   -3.4888 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 37 38  2  0  0  0
 37 39  1  0  0  0
 39 40  1  0  0  0
 39 44  1  0  0  0
 40 41  1  0  0  0
 40 45  1  0  0  0
 40 46  1  0  0  0
 41 47  1  0  0  0
 41 48  1  0  0  0
 41 49  1  0  0  0
M  END
> <s_m_entry_id>
7261

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34149.2658727497

> <r_psp_Prime_Solv_GB>
-5186.90740514106

> <r_psp_Prime_Coulomb>
-26493.9841462416

> <r_psp_Prime_vdW>
-4060.95880315637

> <r_psp_Prime_Covalent>
4413.2482452623

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2174.28913531181

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.122094173623

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.060655198182

> <r_psp_Prime_Bond_SGB>
49985.6599385726

> <r_psp_Prime_Angle_Covalent>
2223.01503795443

> <r_psp_Prime_Angle_SGB>
-21666.6795174518

> <r_psp_Prime_Torsion_Covalent>
1723.17255210969

> <r_psp_Prime_NB14_LJ>
4239.74514559197

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25557.0228794624

> <r_psp_Prime_NB14_SGB>
-15620.1157810685

> <r_psp_Prime_NBShort_LJ>
-7885.94924901981

> <r_psp_Prime_NBShort_Lipo>
-2174.28913531181

> <r_psp_Prime_NBShort_Elec>
-53068.707174935

> <r_psp_Prime_NBShort_SGB>
18023.5393788913

> <r_psp_Prime_NBLong_LJ>
-414.75469972852

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.70014923101

> <r_psp_Prime_NBLong_SGB>
-1161.48079288437

> <r_psp_Prime_Self_SGB>
-34747.8306312003

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
185

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdQyg9TylbTkhdW0NIMl1bQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF0zW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTM=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
28.104131

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,482286-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2270

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-8.10410280070871

> <r_i_glide_ligand_efficiency>
-0.33767095002953

> <r_i_glide_ligand_efficiency_sa>
-0.974011564138947

> <r_i_glide_ligand_efficiency_ln>
-1.93968367325555

> <r_i_glide_gscore>
-8.10410280070871

> <r_i_glide_evdw>
-40.7570381164551

> <r_i_glide_ecoul>
-2.23773622512817

> <r_i_glide_energy>
-42.9947743415833

> <r_i_glide_einternal>
1.82997572422028

> <r_i_glide_emodel>
-61.1719898628345

> <i_i_glide_confnum>
50

> <i_i_glide_posenum>
110

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
482286

> <s_rge_R1_s_m_title>
482286

> <s_rge_R1_s_m_entry_id>
17854

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.939

> <s_rge_R1_s_m_smiles>
[*]CC(=O)NCC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
774

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
939

> <r_rge_R1_r_sd_MW>
87.1204

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
29.1

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.2774

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(=O)NCC

> <i_rge_R1_i_sd_canvasUID>
880

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(=O)NCC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
f1b6d5b4006bb3e9b749dce53841d5ec37f7248d53f3f2160a8916c0

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-43.3599863572017

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-7.77778997443238

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.03254687131903

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0244890904421027

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.3387590251041

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
33.8325489738718

> <r_psp_MMGBSA_dG_Bind_vdW>
-50.0840441123191

> <r_psp_Lig_Strain_Energy>
4.85445258071601

> <r_psp_Lig_Strain_Coulomb>
-0.659956976805042

> <r_psp_Lig_Strain_Covalent>
3.03274773943264

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.04644665931798

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.958286999022107

> <r_psp_Lig_Strain_vdW>
1.4769281597483

> <r_psp_Ligand_Energy>
-10.6548456586913

> <r_psp_Ligand_Coulomb>
-27.2905423241415

> <r_psp_Ligand_Covalent>
19.8091725695735

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.42574394922817

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-14.188173752339

> <r_psp_Ligand_vdW>
12.4404417974439

> <r_psp_Complex_Energy>
-34149.2658727497

> <r_psp_Complex_Coulomb>
-26493.9841462416

> <r_psp_Complex_Covalent>
4413.2482452623

> <r_psp_Complex_Hbond>
-550.122094173623

> <r_psp_Complex_Lipo>
-2174.28913531181

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5186.90740514106

> <r_psp_Complex_vdW>
-4060.95880315637

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.2144389378664

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-7.1178329976683

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0244890904418753

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.3852056844171

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
32.8742619748518

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-51.5609722720719

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.80666609821674

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.70999914732511

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.3780343954043

> <r_i_glide_lipo>
-4.41116006312053

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.36983266613746

> <r_i_glide_erotb>
1.05040226814126

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1729

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
1

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   327.425

> <r_qp_dipole>
     6.135

> <r_qp_SASA>
   663.855

> <r_qp_FOSA>
   409.465

> <r_qp_FISA>
    84.360

> <r_qp_PISA>
   170.030

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1142.989

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0329294

> <r_qp_ACxDN^.5/SA>
   0.0130454

> <r_qp_glob>
   0.7963796

> <r_qp_QPpolrz>
    38.002

> <r_qp_QPlogPC16>
    11.314

> <r_qp_QPlogPoct>
    19.503

> <r_qp_QPlogPw>
    12.769

> <r_qp_QPlogPo/w>
     2.986

> <r_qp_QPlogS>
    -4.791

> <r_qp_CIQPlogS>
    -3.607

> <r_qp_QPlogHERG>
    -4.263

> <r_qp_QPPCaco>
  1081.335

> <r_qp_QPlogBB>
    -0.625

> <r_qp_QPPMDCK>
   805.583

> <r_qp_QPlogKp>
    -1.995

> <r_qp_IP(eV)>
     8.281

> <r_qp_EA(eV)>
     0.320

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.076

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
    20.346

> <r_qp_PSA>
    87.166

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0535575373107737

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,483509
                    3D
 Structure written by MMmdl.
 52 54  0  0  1  0            999 V2000
   -1.9249    4.7078    1.2249 C   0  0  0  0  0  0
   -1.4608    3.5858    0.5293 C   0  0  0  0  0  0
   -0.8665    2.4693    1.1865 C   0  0  0  0  0  0
   -0.7541    2.4996    2.5879 C   0  0  0  0  0  0
   -1.2165    3.6158    3.2826 C   0  0  0  0  0  0
   -1.7872    4.6944    2.6129 C   0  0  0  0  0  0
   -0.5108    1.5215    0.1589 C   0  0  0  0  0  0
   -0.9040    2.0613   -1.0683 C   0  0  0  0  0  0
   -1.4585    3.2968   -0.8175 N   0  0  0  0  0  0
   -0.7795    1.5372   -2.4107 C   0  0  0  0  0  0
   -0.2458    0.3035   -2.4854 N   0  0  0  0  0  0
   -1.1295    2.1932   -3.3940 O   0  0  0  0  0  0
   -0.0173   -0.4671   -3.7079 C   0  0  0  0  0  0
    1.0317   -1.5892   -3.5197 C   0  0  0  0  0  0
    1.2693   -2.4363   -4.7849 C   0  0  0  0  0  0
   -0.0431   -2.9680   -5.3830 C   0  0  0  0  0  0
   -1.0286   -1.8231   -5.6681 C   0  0  0  0  0  0
   -1.3045   -0.9627   -4.4192 C   0  0  0  0  0  0
   -2.3732    5.5503    0.7189 H   0  0  0  0  0  0
   -0.3198    1.6734    3.1296 H   0  0  0  0  0  0
   -1.1321    3.6446    4.3592 H   0  0  0  0  0  0
   -2.1350    5.5425    3.1846 H   0  0  0  0  0  0
   -1.8093    3.8808   -1.5633 H   0  0  0  0  0  0
   -0.0719   -0.1818   -1.6172 H   0  0  0  0  0  0
    0.4530    0.2198   -4.4166 H   0  0  0  0  0  0
    1.9802   -1.1646   -3.1875 H   0  0  0  0  0  0
    0.6898   -2.2609   -2.7308 H   0  0  0  0  0  0
    1.7877   -1.8324   -5.5314 H   0  0  0  0  0  0
    1.9356   -3.2683   -4.5539 H   0  0  0  0  0  0
    0.1630   -3.5182   -6.3020 H   0  0  0  0  0  0
   -0.4986   -3.6819   -4.6948 H   0  0  0  0  0  0
   -0.6261   -1.1892   -6.4599 H   0  0  0  0  0  0
   -1.9657   -2.2275   -6.0527 H   0  0  0  0  0  0
   -1.8837   -1.5659   -3.7182 H   0  0  0  0  0  0
   -1.9337   -0.1180   -4.7030 H   0  0  0  0  0  0
    0.0950    0.3025    0.3321 O   0  0  0  0  0  0
    1.2890    0.3201    1.1120 C   0  0  0  0  0  0
    2.3035   -0.6946    0.5472 C   0  0  0  0  0  0
    1.6681   -2.0806    0.2789 N   0  3  0  0  0  0
    1.0936   -2.7487    1.5448 C   0  0  0  0  0  0
    2.6596   -3.0208   -0.4340 C   0  0  0  0  0  0
    1.7620    1.3052    1.1320 H   0  0  0  0  0  0
    1.0464    0.0761    2.1465 H   0  0  0  0  0  0
    2.6774   -0.3612   -0.4222 H   0  0  0  0  0  0
    3.1463   -0.8640    1.2194 H   0  0  0  0  0  0
    1.9074   -2.8560    2.2636 H   0  0  0  0  0  0
    0.6899   -3.7173    1.2471 H   0  0  0  0  0  0
    0.2977   -2.1095    1.9264 H   0  0  0  0  0  0
    3.4930   -3.2043    0.2461 H   0  0  0  0  0  0
    2.9886   -2.5218   -1.3460 H   0  0  0  0  0  0
    2.1219   -3.9403   -0.6697 H   0  0  0  0  0  0
    0.8954   -1.9302   -0.3554 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 42  1  0  0  0
 37 43  1  0  0  0
 38 39  1  0  0  0
 38 44  1  0  0  0
 38 45  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 52  1  0  0  0
 40 46  1  0  0  0
 40 47  1  0  0  0
 40 48  1  0  0  0
 41 49  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
M  CHG  1  39   1
M  END
> <s_m_entry_id>
7341

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34093.0157288551

> <r_psp_Prime_Solv_GB>
-5246.99552426257

> <r_psp_Prime_Coulomb>
-26401.4841672229

> <r_psp_Prime_vdW>
-4049.07579375227

> <r_psp_Prime_Covalent>
4427.9400910093

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.03663274072

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.111167898427

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.263368132082

> <r_psp_Prime_Bond_SGB>
49962.779004224

> <r_psp_Prime_Angle_Covalent>
2227.93859669506

> <r_psp_Prime_Angle_SGB>
-21645.6682824444

> <r_psp_Prime_Torsion_Covalent>
1732.73812618216

> <r_psp_Prime_NB14_LJ>
4240.22232466868

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25574.4137633928

> <r_psp_Prime_NB14_SGB>
-15624.7189777921

> <r_psp_Prime_NBShort_LJ>
-7874.38199349702

> <r_psp_Prime_NBShort_Lipo>
-2177.03663274072

> <r_psp_Prime_NBShort_Elec>
-53023.2059904069

> <r_psp_Prime_NBShort_SGB>
17995.9550271659

> <r_psp_Prime_NBLong_LJ>
-414.916124923928

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1047.30805979123

> <r_psp_Prime_NBLong_SGB>
-1198.75660656576

> <r_psp_Prime_Self_SGB>
-34736.5856888502

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
265

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE9bQ0gyXVtDSDJdTihbQ0gzXSlbQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF0zW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTM=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0245

> <r_epik_Ionization_Penalty_Charging>
  0.0245

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.0244505856285533

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
40.74283

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,483509-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2273

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-6.94192208880364

> <r_i_glide_ligand_efficiency>
-0.289246753700152

> <r_i_glide_ligand_efficiency_sa>
-0.834332011589862

> <r_i_glide_ligand_efficiency_ln>
-1.66152049989876

> <r_i_glide_gscore>
-6.94192208880364

> <r_i_glide_evdw>
-35.9110717773438

> <r_i_glide_ecoul>
-2.08721780776978

> <r_i_glide_energy>
-37.9982895851135

> <r_i_glide_einternal>
4.68404865264893

> <r_i_glide_emodel>
-48.0583560786885

> <i_i_glide_confnum>
111

> <i_i_glide_posenum>
215

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
483509

> <s_rge_R1_s_m_title>
483509

> <s_rge_R1_s_m_entry_id>
17857

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.940

> <s_rge_R1_s_m_smiles>
[*]OCCN(C)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
775

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
940

> <r_rge_R1_r_sd_MW>
89.1362

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
23.47

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.2193

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCCN(C)C

> <i_rge_R1_i_sd_canvasUID>
881

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCCN(C)C

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
586edc86b61640c0bebd9d7d0c6ec11cc6029d5041e5bf3dd6d78bee

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-33.6026853950389

> <r_psp_MMGBSA_dG_Bind_Coulomb>
38.938207811756

> <r_psp_MMGBSA_dG_Bind_Covalent>
9.88386209648706

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0135628152464733

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.7122659943802

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-19.5339910660477

> <r_psp_MMGBSA_dG_Bind_vdW>
-38.16493542751

> <r_psp_Lig_Strain_Energy>
13.0527824958711

> <r_psp_Lig_Strain_Coulomb>
-2.46100273384806

> <r_psp_Lig_Strain_Covalent>
9.8840629646006

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0681864536762984

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
1.86823000731101

> <r_psp_Lig_Strain_vdW>
3.69330580413129

> <r_psp_Ligand_Energy>
35.837997273698

> <r_psp_Ligand_Coulomb>
18.4934389083481

> <r_psp_Ligand_Covalent>
27.6497030914027

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.79973440885837

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-20.9097528339284

> <r_psp_Ligand_vdW>
12.404342516734

> <r_psp_Complex_Energy>
-34093.0157288551

> <r_psp_Complex_Coulomb>
-26401.4841672229

> <r_psp_Complex_Covalent>
4427.9400910093

> <r_psp_Complex_Hbond>
-550.111167898427

> <r_psp_Complex_Lipo>
-2177.03663274072

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5246.99552426257

> <r_psp_Complex_vdW>
-4049.07579375227

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-46.6554678908651

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
41.3992105455618

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0135628152462459

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.7804524480516

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-21.4022210733565

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-41.8582412316455

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.40011189145995

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.10016783718993

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.04266454179229

> <r_i_glide_lipo>
-3.74325145684722

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.12351323203098

> <r_i_glide_erotb>
1.03347886010721

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2400

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   329.441

> <r_qp_dipole>
     4.599

> <r_qp_SASA>
   615.208

> <r_qp_FOSA>
   378.185

> <r_qp_FISA>
    63.168

> <r_qp_PISA>
   173.856

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1119.274

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.250

> <r_qp_dip^2/V>
   0.0189002

> <r_qp_ACxDN^.5/SA>
   0.0120685

> <r_qp_glob>
   0.8474230

> <r_qp_QPpolrz>
    36.447

> <r_qp_QPlogPC16>
    10.753

> <r_qp_QPlogPoct>
    17.505

> <r_qp_QPlogPw>
     9.589

> <r_qp_QPlogPo/w>
     3.215

> <r_qp_QPlogS>
    -3.333

> <r_qp_CIQPlogS>
    -3.237

> <r_qp_QPlogHERG>
    -5.556

> <r_qp_QPPCaco>
   621.988

> <r_qp_QPlogBB>
     0.014

> <r_qp_QPPMDCK>
   327.591

> <r_qp_QPlogKp>
    -3.558

> <r_qp_IP(eV)>
     8.281

> <r_qp_EA(eV)>
     0.441

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.362

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    95.776

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    61.896

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0423288168020335

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,483514
                    3D
 Structure written by MMmdl.
 48 50  0  0  1  0            999 V2000
   -3.3259   -1.4551   -0.2734 C   0  0  0  0  0  0
   -2.1960   -0.6412   -0.1371 C   0  0  0  0  0  0
   -0.8762   -1.1728   -0.0729 C   0  0  0  0  0  0
   -0.7073   -2.5663   -0.1465 C   0  0  0  0  0  0
   -1.8312   -3.3785   -0.2854 C   0  0  0  0  0  0
   -3.1101   -2.8315   -0.3472 C   0  0  0  0  0  0
    0.0167   -0.0545    0.0767 C   0  0  0  0  0  0
   -0.7554    1.1173    0.0516 C   0  0  0  0  0  0
   -2.0745    0.7275   -0.0323 N   0  0  0  0  0  0
   -0.3846    2.5051    0.2204 C   0  0  0  0  0  0
    0.9013    2.7778   -0.0672 N   0  0  0  0  0  0
   -1.2036    3.3526    0.5816 O   0  0  0  0  0  0
    1.5619    4.0747    0.0720 C   0  0  0  0  0  0
    1.7643    4.5417    1.5384 C   0  0  0  0  0  0
    2.5235    5.8773    1.6636 C   0  0  0  0  0  0
    3.8376    5.8786    0.8661 C   0  0  0  0  0  0
    3.5944    5.5212   -0.6090 C   0  0  0  0  0  0
    2.8577    4.1769   -0.7683 C   0  0  0  0  0  0
   -4.3242   -1.0453   -0.3205 H   0  0  0  0  0  0
    0.2778   -3.0064   -0.0959 H   0  0  0  0  0  0
   -1.7088   -4.4501   -0.3443 H   0  0  0  0  0  0
   -3.9585   -3.4918   -0.4533 H   0  0  0  0  0  0
   -2.8259    1.4024   -0.0295 H   0  0  0  0  0  0
    1.5068    2.0015   -0.2919 H   0  0  0  0  0  0
    0.8915    4.8117   -0.3777 H   0  0  0  0  0  0
    0.8035    4.6302    2.0472 H   0  0  0  0  0  0
    2.3345    3.7800    2.0732 H   0  0  0  0  0  0
    1.8854    6.6886    1.3095 H   0  0  0  0  0  0
    2.7271    6.0900    2.7139 H   0  0  0  0  0  0
    4.3149    6.8568    0.9378 H   0  0  0  0  0  0
    4.5353    5.1645    1.3065 H   0  0  0  0  0  0
    3.0087    6.3118   -1.0804 H   0  0  0  0  0  0
    4.5441    5.4884   -1.1444 H   0  0  0  0  0  0
    3.5413    3.3840   -0.4587 H   0  0  0  0  0  0
    2.6375    4.0089   -1.8237 H   0  0  0  0  0  0
    2.1338   -0.5119   -1.0219 C   0  0  0  0  0  0
    1.3979   -0.1987    0.2058 N   0  0  0  0  0  0
    2.0655    0.0199    1.3775 C   0  0  0  0  0  0
    3.2945    0.1251    1.4198 O   0  0  0  0  0  0
    1.3118    0.0502    2.4985 N   0  0  0  0  0  0
    1.8037    0.3146    3.8462 C   0  0  0  0  0  0
    2.7846    0.3185   -1.2986 H   0  0  0  0  0  0
    1.4628   -0.7044   -1.8601 H   0  0  0  0  0  0
    2.7531   -1.3986   -0.8816 H   0  0  0  0  0  0
    0.3185   -0.1082    2.4110 H   0  0  0  0  0  0
    1.2044    1.1005    4.3058 H   0  0  0  0  0  0
    2.8462    0.6347    3.8666 H   0  0  0  0  0  0
    1.7108   -0.5833    4.4572 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 40  1  0  0  0
 40 41  1  0  0  0
 40 45  1  0  0  0
 41 46  1  0  0  0
 41 47  1  0  0  0
 41 48  1  0  0  0
M  END
> <s_m_entry_id>
7222

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34118.5409726741

> <r_psp_Prime_Solv_GB>
-5189.56418397059

> <r_psp_Prime_Coulomb>
-26476.4744955636

> <r_psp_Prime_vdW>
-4059.59523006488

> <r_psp_Prime_Covalent>
4425.50500736194

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2172.04549854794

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.114037901463

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.918380586624

> <r_psp_Prime_Bond_SGB>
49978.9853132397

> <r_psp_Prime_Angle_Covalent>
2221.84660943348

> <r_psp_Prime_Angle_SGB>
-21654.4945746989

> <r_psp_Prime_Torsion_Covalent>
1735.74001734183

> <r_psp_Prime_NB14_LJ>
4243.0381591664

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25603.2539202532

> <r_psp_Prime_NB14_SGB>
-15636.3254190771

> <r_psp_Prime_NBShort_LJ>
-7887.72000542098

> <r_psp_Prime_NBShort_Lipo>
-2172.04549854794

> <r_psp_Prime_NBShort_Elec>
-53098.5361305474

> <r_psp_Prime_NBShort_SGB>
18030.8612515957

> <r_psp_Prime_NBLong_LJ>
-414.913383810297

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.80771473064

> <r_psp_Prime_NBLong_SGB>
-1163.24364149668

> <r_psp_Prime_Self_SGB>
-34745.3471135332

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
146

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oW0NIM10pQyg9TylbTkhdW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
38.594905

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,483514-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2277

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.17828846412982

> <r_i_glide_ligand_efficiency>
-0.340762019338743

> <r_i_glide_ligand_efficiency_sa>
-0.982927750895507

> <r_i_glide_ligand_efficiency_ln>
-1.9574397066705

> <r_i_glide_gscore>
-8.17828846412982

> <r_i_glide_evdw>
-40.5764808654785

> <r_i_glide_ecoul>
-2.11894869804382

> <r_i_glide_energy>
-42.6954295635223

> <r_i_glide_einternal>
12.6349000930786

> <r_i_glide_emodel>
-55.6167789268983

> <i_i_glide_confnum>
117

> <i_i_glide_posenum>
143

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
483514

> <s_rge_R1_s_m_title>
483514

> <s_rge_R1_s_m_entry_id>
17860

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.941

> <s_rge_R1_s_m_smiles>
[*]N(C)C(=O)NC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
776

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
941

> <r_rge_R1_r_sd_MW>
88.1084

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
41.13

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.2413

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CNC(=O)NC

> <i_rge_R1_i_sd_canvasUID>
882

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CNC(=O)NC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
ce0326cccf85cb402645e8a5ceee83ea9253e4133fe930c09a05ae31

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-44.9846136439883

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-7.39037160696535

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.46074443266843

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0164328182822828

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.2352998477359

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
29.6783653202638

> <r_psp_MMGBSA_dG_Bind_vdW>
-51.4816191238506

> <r_psp_Lig_Strain_Energy>
4.50626414540824

> <r_psp_Lig_Strain_Coulomb>
-0.345884398997157

> <r_psp_Lig_Strain_Covalent>
4.4609453007825

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0200203653367788

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.639787218492813

> <r_psp_Lig_Strain_vdW>
1.01097009677896

> <r_psp_Ligand_Energy>
21.6946817036996

> <r_psp_Ligand_Coulomb>
-10.1683100136285

> <r_psp_Ligand_Covalent>
30.63773710786

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.28556636272865

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.690768928267

> <r_psp_Ligand_vdW>
15.2015899004637

> <r_psp_Complex_Energy>
-34118.5409726741

> <r_psp_Complex_Coulomb>
-26476.4744955636

> <r_psp_Complex_Covalent>
4425.50500736194

> <r_psp_Complex_Hbond>
-550.114037901463

> <r_psp_Complex_Lipo>
-2172.04549854794

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.56418397059

> <r_psp_Complex_vdW>
-4059.59523006488

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.4908777893434

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-7.04448720800792

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0164328182820555

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.255320213068

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
30.3181525387581

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-52.4925892206343

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.87435890183284

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.81153835274927

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.7668822544208

> <r_i_glide_lipo>
-4.00080405452831

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.70150697207448

> <r_i_glide_erotb>
0.87068891045347

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1616

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
1

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   328.413

> <r_qp_dipole>
     4.277

> <r_qp_SASA>
   596.906

> <r_qp_FOSA>
   343.726

> <r_qp_FISA>
    86.902

> <r_qp_PISA>
   166.277

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1085.281

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0168535

> <r_qp_ACxDN^.5/SA>
   0.0130577

> <r_qp_glob>
   0.8556326

> <r_qp_QPpolrz>
    36.941

> <r_qp_QPlogPC16>
    10.794

> <r_qp_QPlogPoct>
    18.923

> <r_qp_QPlogPw>
    12.690

> <r_qp_QPlogPo/w>
     2.831

> <r_qp_QPlogS>
    -4.047

> <r_qp_CIQPlogS>
    -3.794

> <r_qp_QPlogHERG>
    -3.287

> <r_qp_QPPCaco>
   987.551

> <r_qp_QPlogBB>
    -0.409

> <r_qp_QPPMDCK>
   758.665

> <r_qp_QPlogKp>
    -2.247

> <r_qp_IP(eV)>
     8.669

> <r_qp_EA(eV)>
     0.820

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.128

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
    22.267

> <r_qp_PSA>
    84.744

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.166593060028205

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,483767
                    3D
 Structure written by MMmdl.
 50 53  0  0  1  0            999 V2000
   -3.2947    1.6577    0.0152 C   0  0  0  0  0  0
   -2.2341    0.7454   -0.0149 C   0  0  0  0  0  0
   -0.8713    1.1520    0.0135 C   0  0  0  0  0  0
   -0.5865    2.5273    0.0775 C   0  0  0  0  0  0
   -1.6391    3.4403    0.1089 C   0  0  0  0  0  0
   -2.9629    3.0111    0.0775 C   0  0  0  0  0  0
   -0.0555   -0.0349   -0.0350 C   0  0  0  0  0  0
   -0.9370   -1.1260   -0.0694 C   0  0  0  0  0  0
   -2.2246   -0.6270   -0.0708 N   0  0  0  0  0  0
   -0.6323   -2.5466   -0.1070 C   0  0  0  0  0  0
   -1.7013   -3.3683   -0.0495 N   0  0  0  0  0  0
    0.5269   -2.9582   -0.1655 O   0  0  0  0  0  0
   -1.6565   -4.8322   -0.0745 C   0  0  0  0  0  0
   -2.9300   -5.4860    0.5138 C   0  0  0  0  0  0
   -2.9094   -7.0267    0.4752 C   0  0  0  0  0  0
   -2.5786   -7.5684   -0.9248 C   0  0  0  0  0  0
   -1.2527   -6.9915   -1.4467 C   0  0  0  0  0  0
   -1.2393   -5.4501   -1.4361 C   0  0  0  0  0  0
   -4.3261    1.3379   -0.0063 H   0  0  0  0  0  0
    0.4343    2.8790    0.1024 H   0  0  0  0  0  0
   -1.4248    4.4980    0.1575 H   0  0  0  0  0  0
   -3.7538    3.7463    0.1033 H   0  0  0  0  0  0
   -3.0310   -1.2334   -0.1000 H   0  0  0  0  0  0
   -2.6222   -2.9575   -0.0808 H   0  0  0  0  0  0
   -0.8662   -5.1231    0.6228 H   0  0  0  0  0  0
   -3.0830   -5.1545    1.5420 H   0  0  0  0  0  0
   -3.7956   -5.1498   -0.0591 H   0  0  0  0  0  0
   -2.1716   -7.3959    1.1894 H   0  0  0  0  0  0
   -3.8720   -7.4179    0.8066 H   0  0  0  0  0  0
   -2.5259   -8.6574   -0.8990 H   0  0  0  0  0  0
   -3.3853   -7.3173   -1.6154 H   0  0  0  0  0  0
   -0.4310   -7.3628   -0.8322 H   0  0  0  0  0  0
   -1.0617   -7.3561   -2.4569 H   0  0  0  0  0  0
   -1.9300   -5.1029   -2.2061 H   0  0  0  0  0  0
   -0.2462   -5.1034   -1.7248 H   0  0  0  0  0  0
    1.4670   -0.0243   -0.0180 C   0  0  0  0  0  0
    2.0376    0.0414    1.4130 C   0  0  2  0  0  0
    3.5523   -0.1223    1.5094 C   0  0  0  0  0  0
    3.7754   -0.6918    2.8945 C   0  0  0  0  0  0
    2.4199   -1.2872    3.2866 C   0  0  0  0  0  0
    1.5601   -1.0663    2.1705 O   0  0  0  0  0  0
    1.8747   -0.8922   -0.5347 H   0  0  0  0  0  0
    1.8384    0.8292   -0.5864 H   0  0  0  0  0  0
    1.7114    0.9772    1.8720 H   0  0  0  0  0  0
    3.8999   -0.8237    0.7488 H   0  0  0  0  0  0
    4.0858    0.8057    1.3007 H   0  0  0  0  0  0
    4.5672   -1.4420    2.8964 H   0  0  0  0  0  0
    4.0617    0.0950    3.5939 H   0  0  0  0  0  0
    2.4851   -2.3544    3.5001 H   0  0  0  0  0  0
    2.0095   -0.7909    4.1671 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 38 39  1  0  0  0
 38 45  1  0  0  0
 38 46  1  0  0  0
 39 40  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
M  END
> <s_m_entry_id>
7817

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34122.3643803867

> <r_psp_Prime_Solv_GB>
-5187.88577071616

> <r_psp_Prime_Coulomb>
-26470.5347029451

> <r_psp_Prime_vdW>
-4056.46143034708

> <r_psp_Prime_Covalent>
4416.1362497058

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.26168378131

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.104508315305

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.206465876528

> <r_psp_Prime_Bond_SGB>
49976.0218696565

> <r_psp_Prime_Angle_Covalent>
2224.46601879738

> <r_psp_Prime_Angle_SGB>
-21654.9043705733

> <r_psp_Prime_Torsion_Covalent>
1724.46376503189

> <r_psp_Prime_NB14_LJ>
4238.32907516406

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25578.1867697427

> <r_psp_Prime_NB14_SGB>
-15628.1403117041

> <r_psp_Prime_NBShort_LJ>
-7880.09442493122

> <r_psp_Prime_NBShort_Lipo>
-2177.26168378131

> <r_psp_Prime_NBShort_Elec>
-53066.7024817551

> <r_psp_Prime_NBShort_SGB>
18025.9270190439

> <r_psp_Prime_NBLong_LJ>
-414.696080579915

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.98100906729

> <r_psp_Prime_NBLong_SGB>
-1163.0143813147

> <r_psp_Prime_Self_SGB>
-34743.7755958244

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
741

> <i_lp_mmshare_version>
53156

> <s_epik_input>
TzFbQ0gyXVtDSDJdW0NIMl1bQ0BIXTFbQ0gyXWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
30.59637

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,483767-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1559

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-7.95968816787612

> <r_i_glide_ligand_efficiency>
-0.331653673661505

> <r_i_glide_ligand_efficiency_sa>
-0.956654735644924

> <r_i_glide_ligand_efficiency_ln>
-1.90511862486301

> <r_i_glide_gscore>
-7.95968816787612

> <r_i_glide_evdw>
-36.6454391479492

> <r_i_glide_ecoul>
-1.08325850963593

> <r_i_glide_energy>
-37.7286976575851

> <r_i_glide_einternal>
1.46142029762268

> <r_i_glide_emodel>
-54.9163200406504

> <i_i_glide_confnum>
193

> <i_i_glide_posenum>
353

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
483767

> <s_rge_R1_s_m_title>
483767

> <s_rge_R1_s_m_entry_id>
17282

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.662

> <s_rge_R1_s_m_smiles>
[*]C[C@H]1CCCO1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
534

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
662

> <r_rge_R1_r_sd_MW>
86.1323

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
9.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.889

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
C[C@H]1CCCO1

> <i_rge_R1_i_sd_canvasUID>
603

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
C[C@H]1CCCO1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
994eda460609281f894bb6e64f5ce6da7e7b4c2a5771dbeaa8885439

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-40.9950865140563

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.16560192483666

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.1930122485719

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0069032321235909

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.9286724668559

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
27.2565381248023

> <r_psp_MMGBSA_dG_Bind_vdW>
-43.343459263519

> <r_psp_Lig_Strain_Energy>
7.49165719773971

> <r_psp_Lig_Strain_Coulomb>
0.614382705315364

> <r_psp_Lig_Strain_Covalent>
4.19321311668499

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0744699625710141

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.382079191594514

> <r_psp_Lig_Strain_vdW>
3.14061052990486

> <r_psp_Ligand_Energy>
13.8817468611225

> <r_psp_Ligand_Coulomb>
-7.45328707726863

> <r_psp_Ligand_Covalent>
21.5367116358183

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.80837897697671

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-8.59052847837512

> <r_psp_Ligand_vdW>
10.1972297579246

> <r_psp_Complex_Energy>
-34122.3643803867

> <r_psp_Complex_Coulomb>
-26470.5347029451

> <r_psp_Complex_Covalent>
4416.1362497058

> <r_psp_Complex_Hbond>
-550.104508315305

> <r_psp_Complex_Lipo>
-2177.26168378131

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.88577071616

> <r_psp_Complex_vdW>
-4056.46143034708

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.4867437117427

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.77998463018957

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00690323212336352

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.8542025042798

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
27.6386173163992

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.4840697934283

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.70812860475235

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.56219290712852

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.81200534475696

> <r_i_glide_lipo>
-4.86395924643826

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.98098723506861

> <r_i_glide_erotb>
0.880019047473601

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1896

> <s_rge_R1_s_st_Chirality_1>
2_S_6_3_1_10

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   326.438

> <r_qp_dipole>
     4.291

> <r_qp_SASA>
   649.437

> <r_qp_FOSA>
   433.221

> <r_qp_FISA>
    43.103

> <r_qp_PISA>
   173.113

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1128.965

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0163110

> <r_qp_ACxDN^.5/SA>
   0.0091459

> <r_qp_glob>
   0.8073866

> <r_qp_QPpolrz>
    38.112

> <r_qp_QPlogPC16>
    10.672

> <r_qp_QPlogPoct>
    17.303

> <r_qp_QPlogPw>
     8.937

> <r_qp_QPlogPo/w>
     4.325

> <r_qp_QPlogS>
    -5.785

> <r_qp_CIQPlogS>
    -4.642

> <r_qp_QPlogHERG>
    -5.474

> <r_qp_QPPCaco>
  3865.024

> <r_qp_QPlogBB>
    -0.118

> <r_qp_QPPMDCK>
  2133.006

> <r_qp_QPlogKp>
    -1.320

> <r_qp_IP(eV)>
     8.294

> <r_qp_EA(eV)>
     0.313

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.629

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    55.754

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0256467966433935

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,483767
                    3D
 Structure written by MMmdl.
 50 53  0  0  1  0            999 V2000
   -3.3531    1.6431    0.0000 C   0  0  0  0  0  0
   -2.2800    0.7452    0.0137 C   0  0  0  0  0  0
   -0.9227    1.1713    0.0002 C   0  0  0  0  0  0
   -0.6573    2.5518   -0.0253 C   0  0  0  0  0  0
   -1.7227    3.4505   -0.0396 C   0  0  0  0  0  0
   -3.0403    3.0020   -0.0277 C   0  0  0  0  0  0
   -0.0909   -0.0058    0.0186 C   0  0  0  0  0  0
   -0.9569   -1.1076    0.0453 C   0  0  0  0  0  0
   -2.2516   -0.6279    0.0461 N   0  0  0  0  0  0
   -0.6285   -2.5204    0.1164 C   0  0  0  0  0  0
   -1.6747   -3.3621   -0.0159 N   0  0  0  0  0  0
    0.5305   -2.9052    0.2768 O   0  0  0  0  0  0
   -1.6122   -4.8244    0.0387 C   0  0  0  0  0  0
   -1.2318   -5.4159    1.4233 C   0  0  0  0  0  0
   -1.2278   -6.9570    1.4579 C   0  0  0  0  0  0
   -2.5319   -7.5561    0.9081 C   0  0  0  0  0  0
   -2.8249   -7.0436   -0.5109 C   0  0  0  0  0  0
   -2.8581   -5.5040   -0.5799 C   0  0  0  0  0  0
   -4.3800    1.3088    0.0119 H   0  0  0  0  0  0
    0.3588    2.9179   -0.0322 H   0  0  0  0  0  0
   -1.5230    4.5119   -0.0598 H   0  0  0  0  0  0
   -3.8414    3.7266   -0.0384 H   0  0  0  0  0  0
   -3.0491   -1.2461    0.0728 H   0  0  0  0  0  0
   -2.6010   -2.9660   -0.0685 H   0  0  0  0  0  0
   -0.7943   -5.1141   -0.6263 H   0  0  0  0  0  0
   -0.2530   -5.0537    1.7399 H   0  0  0  0  0  0
   -1.9518   -5.0658    2.1646 H   0  0  0  0  0  0
   -0.3850   -7.3282    0.8727 H   0  0  0  0  0  0
   -1.0619   -7.3033    2.4788 H   0  0  0  0  0  0
   -2.4688   -8.6450    0.9045 H   0  0  0  0  0  0
   -3.3609   -7.2997    1.5697 H   0  0  0  0  0  0
   -2.0633   -7.4195   -1.1959 H   0  0  0  0  0  0
   -3.7739   -7.4503   -0.8621 H   0  0  0  0  0  0
   -3.7457   -5.1678   -0.0413 H   0  0  0  0  0  0
   -2.9818   -5.1926   -1.6183 H   0  0  0  0  0  0
    1.4309    0.0168    0.0223 C   0  0  0  0  0  0
    2.0172    0.0131    1.4482 C   0  0  1  0  0  0
    3.5363    0.1447    1.5175 C   0  0  0  0  0  0
    3.7920    0.7825    2.8668 C   0  0  0  0  0  0
    2.4510    1.4149    3.2513 C   0  0  0  0  0  0
    1.5748    1.1693    2.1528 O   0  0  0  0  0  0
    1.8286   -0.8374   -0.5253 H   0  0  0  0  0  0
    1.7944    0.8889   -0.5227 H   0  0  0  0  0  0
    1.6777   -0.8904    1.9592 H   0  0  0  0  0  0
    4.0436   -0.8067    1.3538 H   0  0  0  0  0  0
    3.8900    0.7945    0.7152 H   0  0  0  0  0  0
    4.0819    0.0294    3.6011 H   0  0  0  0  0  0
    4.5932    1.5208    2.8147 H   0  0  0  0  0  0
    2.0407    0.9568    4.1524 H   0  0  0  0  0  0
    2.5339    2.4873    3.4306 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 38 39  1  0  0  0
 38 45  1  0  0  0
 38 46  1  0  0  0
 39 40  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
M  END
> <s_m_entry_id>
7812

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34125.0017969477

> <r_psp_Prime_Solv_GB>
-5190.11576963581

> <r_psp_Prime_Coulomb>
-26470.7579790981

> <r_psp_Prime_vdW>
-4057.60961266422

> <r_psp_Prime_Covalent>
4417.45992462782

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.62312422698

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.102701962839

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.146356507542

> <r_psp_Prime_Bond_SGB>
49978.4837952904

> <r_psp_Prime_Angle_Covalent>
2228.72571494348

> <r_psp_Prime_Angle_SGB>
-21655.2709632722

> <r_psp_Prime_Torsion_Covalent>
1721.58785317679

> <r_psp_Prime_NB14_LJ>
4238.39220764459

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25576.9987485095

> <r_psp_Prime_NB14_SGB>
-15630.5301971001

> <r_psp_Prime_NBShort_LJ>
-7881.17078862286

> <r_psp_Prime_NBShort_Lipo>
-2177.62312422698

> <r_psp_Prime_NBShort_Elec>
-53065.0323875865

> <r_psp_Prime_NBShort_SGB>
18027.8274849982

> <r_psp_Prime_NBLong_LJ>
-414.831031685949

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.2756599789

> <r_psp_Prime_NBLong_SGB>
-1164.83291738466

> <r_psp_Prime_Self_SGB>
-34745.7929721675

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
736

> <i_lp_mmshare_version>
53156

> <s_epik_input>
TzFbQ0gyXVtDSDJdW0NIMl1bQ0BASF0xW0NIMl1jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
29.921563

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,483767-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1560

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.06455882289817

> <r_i_glide_ligand_efficiency>
-0.336023284287424

> <r_i_glide_ligand_efficiency_sa>
-0.969258873726857

> <r_i_glide_ligand_efficiency_ln>
-1.93021898481058

> <r_i_glide_gscore>
-8.06455882289817

> <r_i_glide_evdw>
-36.5461235046387

> <r_i_glide_ecoul>
-0.72383052110672

> <r_i_glide_energy>
-37.2699540257454

> <r_i_glide_einternal>
3.80000400543213

> <r_i_glide_emodel>
-53.8289383839607

> <i_i_glide_confnum>
281

> <i_i_glide_posenum>
234

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
483767

> <s_rge_R1_s_m_title>
483767

> <s_rge_R1_s_m_entry_id>
17282

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.662

> <s_rge_R1_s_m_smiles>
[*]C[C@H]1CCCO1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
534

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
662

> <r_rge_R1_r_sd_MW>
86.1323

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
9.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.889

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
C[C@H]1CCCO1

> <i_rge_R1_i_sd_canvasUID>
603

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
C[C@H]1CCCO1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
25a3223626e9b0acaedf11047239cf18d6b00644d876f3b74a5c639b

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-44.3444188074354

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.58828583289869

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.28760660570697

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00509687965768535

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.106967519569

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
25.6510500209724

> <r_psp_MMGBSA_dG_Bind_vdW>
-44.5827252018921

> <r_psp_Lig_Strain_Energy>
7.52861737102488

> <r_psp_Lig_Strain_Coulomb>
-0.0785230538511357

> <r_psp_Lig_Strain_Covalent>
4.28780747382076

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0842069880384806

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.135965226115843

> <r_psp_Lig_Strain_vdW>
3.53950516520959

> <r_psp_Ligand_Energy>
14.5936625935712

> <r_psp_Ligand_Coulomb>
-7.25387932215699

> <r_psp_Ligand_Covalent>
22.7657922006993

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.99152436993482

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.21503929419582

> <r_psp_Ligand_vdW>
10.2883133791596

> <r_psp_Complex_Energy>
-34125.0017969477

> <r_psp_Complex_Coulomb>
-26470.7579790981

> <r_psp_Complex_Covalent>
4417.45992462782

> <r_psp_Complex_Hbond>
-550.102701962839

> <r_psp_Complex_Lipo>
-2177.62312422698

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.11576963581

> <r_psp_Complex_vdW>
-4057.60961266422

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-51.873036178411

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.50976277908921

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00509687965745798

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.0227605315254

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
25.7870152470905

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.1222303671061

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.84768411697648

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.77152617546471

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.6136542534069

> <r_i_glide_lipo>
-4.9504200642453

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.05827705272853

> <r_i_glide_erotb>
0.880019047473601

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1776

> <s_rge_R1_s_st_Chirality_1>
2_S_6_3_1_10

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   326.438

> <r_qp_dipole>
     4.601

> <r_qp_SASA>
   650.479

> <r_qp_FOSA>
   433.422

> <r_qp_FISA>
    46.463

> <r_qp_PISA>
   170.595

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1131.011

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0187185

> <r_qp_ACxDN^.5/SA>
   0.0091313

> <r_qp_glob>
   0.8070671

> <r_qp_QPpolrz>
    38.170

> <r_qp_QPlogPC16>
    10.698

> <r_qp_QPlogPoct>
    17.368

> <r_qp_QPlogPw>
     8.945

> <r_qp_QPlogPo/w>
     4.312

> <r_qp_QPlogS>
    -5.803

> <r_qp_CIQPlogS>
    -4.642

> <r_qp_QPlogHERG>
    -5.467

> <r_qp_QPPCaco>
  3591.656

> <r_qp_QPlogBB>
    -0.153

> <r_qp_QPPMDCK>
  1970.416

> <r_qp_QPlogKp>
    -1.391

> <r_qp_IP(eV)>
     8.263

> <r_qp_EA(eV)>
     0.304

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.634

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    57.406

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0208913114949083

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,483993
                    3D
 Structure written by MMmdl.
 48 50  0  0  1  0            999 V2000
   -3.3101   -1.4695    0.2045 C   0  0  0  0  0  0
   -2.1504   -0.6871    0.1798 C   0  0  0  0  0  0
   -0.8471   -1.2521    0.0842 C   0  0  0  0  0  0
   -0.7286   -2.6520    0.0153 C   0  0  0  0  0  0
   -1.8818   -3.4341    0.0361 C   0  0  0  0  0  0
   -3.1429   -2.8521    0.1290 C   0  0  0  0  0  0
    0.0937   -0.1610    0.0933 C   0  0  0  0  0  0
   -0.6514    1.0288    0.1526 C   0  0  0  0  0  0
   -1.9801    0.6766    0.2439 N   0  0  0  0  0  0
   -0.2409    2.4127    0.2499 C   0  0  0  0  0  0
    0.9958    2.6663   -0.2125 N   0  0  0  0  0  0
   -0.9976    3.2795    0.6932 O   0  0  0  0  0  0
    1.6652    3.9670   -0.2242 C   0  0  0  0  0  0
    2.0296    4.5276    1.1767 C   0  0  0  0  0  0
    2.7876    5.8688    1.1290 C   0  0  0  0  0  0
    4.0017    5.8197    0.1878 C   0  0  0  0  0  0
    3.5936    5.3705   -1.2243 C   0  0  0  0  0  0
    2.8533    4.0187   -1.2146 C   0  0  0  0  0  0
   -4.2948   -1.0316    0.2793 H   0  0  0  0  0  0
    0.2423   -3.1205   -0.0535 H   0  0  0  0  0  0
   -1.7959   -4.5096   -0.0188 H   0  0  0  0  0  0
   -4.0152   -3.4892    0.1449 H   0  0  0  0  0  0
   -2.7062    1.3730    0.3329 H   0  0  0  0  0  0
    1.5662    1.8768   -0.4794 H   0  0  0  0  0  0
    0.9429    4.6756   -0.6374 H   0  0  0  0  0  0
    1.1328    4.6487    1.7856 H   0  0  0  0  0  0
    2.6630    3.8023    1.6901 H   0  0  0  0  0  0
    2.1072    6.6556    0.7994 H   0  0  0  0  0  0
    3.1081    6.1482    2.1335 H   0  0  0  0  0  0
    4.4773    6.8002    0.1430 H   0  0  0  0  0  0
    4.7498    5.1345    0.5896 H   0  0  0  0  0  0
    2.9523    6.1300   -1.6741 H   0  0  0  0  0  0
    4.4763    5.3047   -1.8617 H   0  0  0  0  0  0
    3.5743    3.2466   -0.9403 H   0  0  0  0  0  0
    2.5125    3.7875   -2.2250 H   0  0  0  0  0  0
    2.4724   -1.0375   -3.5261 O   0  0  0  0  0  0
    1.5853   -0.9316   -2.4338 C   0  0  0  0  0  0
    2.2111   -0.2583   -1.1967 C   0  0  0  0  0  0
    1.4541   -0.3855    0.0522 N   0  0  0  0  0  0
    2.2431   -0.1015    1.2458 C   0  0  0  0  0  0
    2.0421   -1.5401   -4.2218 H   0  0  0  0  0  0
    0.5726   -0.5862   -2.6446 H   0  0  0  0  0  0
    1.3108   -1.9436   -2.1338 H   0  0  0  0  0  0
    3.2325   -0.6242   -1.0799 H   0  0  0  0  0  0
    2.4013    0.7843   -1.4505 H   0  0  0  0  0  0
    1.8685   -0.6456    2.1135 H   0  0  0  0  0  0
    2.3469    0.9678    1.4300 H   0  0  0  0  0  0
    3.2618   -0.4659    1.1081 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 41  1  0  0  0
 37 38  1  0  0  0
 37 42  1  0  0  0
 37 43  1  0  0  0
 38 39  1  0  0  0
 38 44  1  0  0  0
 38 45  1  0  0  0
 39 40  1  0  0  0
 40 46  1  0  0  0
 40 47  1  0  0  0
 40 48  1  0  0  0
M  END
> <s_m_entry_id>
7106

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34106.4213509966

> <r_psp_Prime_Solv_GB>
-5193.31356805254

> <r_psp_Prime_Coulomb>
-26464.8959542586

> <r_psp_Prime_vdW>
-4053.5538060297

> <r_psp_Prime_Covalent>
4425.27753928196

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.5779591306

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.105068819577

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.80506334681

> <r_psp_Prime_Bond_SGB>
49978.4223910879

> <r_psp_Prime_Angle_Covalent>
2225.7991594694

> <r_psp_Prime_Angle_SGB>
-21648.6354604173

> <r_psp_Prime_Torsion_Covalent>
1731.67331646575

> <r_psp_Prime_NB14_LJ>
4240.65320815011

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25561.6901278103

> <r_psp_Prime_NB14_SGB>
-15627.1048699398

> <r_psp_Prime_NBShort_LJ>
-7879.64916465747

> <r_psp_Prime_NBShort_Lipo>
-2173.5779591306

> <r_psp_Prime_NBShort_Elec>
-53046.0125533892

> <r_psp_Prime_NBShort_SGB>
18022.2273448602

> <r_psp_Prime_NBLong_LJ>
-414.557849522346

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.42647132033

> <r_psp_Prime_NBLong_SGB>
-1169.10545271793

> <r_psp_Prime_Self_SGB>
-34749.1175209256

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
30

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oW0NIM10pW0NIMl1bQ0gyXVtPSF0pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0012

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0012

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
38.46962

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,483993-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2449

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.25146937424662

> <r_i_glide_ligand_efficiency>
-0.315281277141158

> <r_i_glide_ligand_efficiency_sa>
-0.896618012490054

> <r_i_glide_ligand_efficiency_ln>
-1.75347104738179

> <r_i_glide_gscore>
-7.25146937424662

> <r_i_glide_evdw>
-33.1871032714844

> <r_i_glide_ecoul>
-1.56425046920776

> <r_i_glide_energy>
-34.7513537406921

> <r_i_glide_einternal>
3.01446270942688

> <r_i_glide_emodel>
-45.9915785744801

> <i_i_glide_confnum>
209

> <i_i_glide_posenum>
187

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
483993

> <s_rge_R1_s_m_title>
483993

> <s_rge_R1_s_m_entry_id>
18021

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.1021

> <s_rge_R1_s_m_smiles>
[*]N(C)CCO

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
845

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
1021

> <r_rge_R1_r_sd_MW>
75.1097

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
5

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
32.26

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.7552

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCCNC

> <i_rge_R1_i_sd_canvasUID>
962

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCCNC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
4ade343c60eedecfb9a81acca5ea4debfcb18a70532371759b86cb1c

> <i_psp_number_heavy_atoms>
23

> <r_psp_MMGBSA_dG_Bind>
-41.8621338118101

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.48061210643937

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.0432874483422

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00746373639640296

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.5015161464139

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
23.2228577055657

> <r_psp_MMGBSA_dG_Bind_vdW>
-43.1386869763769

> <r_psp_Lig_Strain_Energy>
7.47222564261673

> <r_psp_Lig_Strain_Coulomb>
0.997570796591653

> <r_psp_Lig_Strain_Covalent>
4.0434883164543

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0286931012989877

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.547443939970776

> <r_psp_Lig_Strain_vdW>
2.94991736824257

> <r_psp_Ligand_Energy>
30.6918235490035

> <r_psp_Ligand_Coulomb>
-1.49952820914258

> <r_psp_Ligand_Covalent>
30.8277260122094

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.55181064670739

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.98464539552077

> <r_psp_Ligand_vdW>
12.9000817881648

> <r_psp_Complex_Energy>
-34106.4213509966

> <r_psp_Complex_Coulomb>
-26464.8959542586

> <r_psp_Complex_Covalent>
4425.27753928196

> <r_psp_Complex_Hbond>
-550.105068819577

> <r_psp_Complex_Lipo>
-2173.5779591306

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5193.31356805254

> <r_psp_Complex_vdW>
-4053.5538060297

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.3343594543767

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.47818290307259

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00746373639617559

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.5302092477082

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
23.7703016455389

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.0886043446239

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.82009277442652

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.73013916163979

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.1226435405386

> <r_i_glide_lipo>
-3.98782220204274

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.49158228982968

> <r_i_glide_erotb>
1.12192785158118

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2352

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   315.414

> <r_qp_dipole>
     3.054

> <r_qp_SASA>
   594.563

> <r_qp_FOSA>
   317.382

> <r_qp_FISA>
   117.552

> <r_qp_PISA>
   159.629

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1058.873

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.200

> <r_qp_dip^2/V>
   0.0088096

> <r_qp_ACxDN^.5/SA>
   0.0151484

> <r_qp_glob>
   0.8450124

> <r_qp_QPpolrz>
    33.894

> <r_qp_QPlogPC16>
    10.690

> <r_qp_QPlogPoct>
    18.119

> <r_qp_QPlogPw>
    11.228

> <r_qp_QPlogPo/w>
     2.289

> <r_qp_QPlogS>
    -2.875

> <r_qp_CIQPlogS>
    -2.904

> <r_qp_QPlogHERG>
    -5.527

> <r_qp_QPPCaco>
   189.693

> <r_qp_QPlogBB>
    -0.497

> <r_qp_QPPMDCK>
    90.759

> <r_qp_QPlogKp>
    -4.610

> <r_qp_IP(eV)>
     8.398

> <r_qp_EA(eV)>
     0.505

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.149

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    81.123

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    71.432

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.0103298219967461

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,484146
                    3D
 Structure written by MMmdl.
 44 47  0  0  1  0            999 V2000
   -3.2912    1.7067    0.2659 C   0  0  0  0  0  0
   -2.2367    0.7938    0.1535 C   0  0  0  0  0  0
   -0.8739    1.1998    0.0837 C   0  0  0  0  0  0
   -0.5850    2.5752    0.1419 C   0  0  0  0  0  0
   -1.6319    3.4878    0.2555 C   0  0  0  0  0  0
   -2.9548    3.0593    0.3146 C   0  0  0  0  0  0
   -0.0736    0.0064   -0.0357 C   0  0  0  0  0  0
   -0.9550   -1.0835   -0.0061 C   0  0  0  0  0  0
   -2.2366   -0.5791    0.0848 N   0  0  0  0  0  0
   -0.6741   -2.4984   -0.1555 C   0  0  0  0  0  0
   -1.6441   -3.3205    0.2945 N   0  0  0  0  0  0
    0.3839   -2.8975   -0.6439 O   0  0  0  0  0  0
   -1.6175   -4.7840    0.2505 C   0  0  0  0  0  0
   -2.6157   -5.4358    1.2381 C   0  0  0  0  0  0
   -2.6208   -6.9765    1.1896 C   0  0  0  0  0  0
   -2.7906   -7.5130   -0.2407 C   0  0  0  0  0  0
   -1.7174   -6.9409   -1.1803 C   0  0  0  0  0  0
   -1.6929   -5.3997   -1.1726 C   0  0  0  0  0  0
   -4.3220    1.3881    0.3143 H   0  0  0  0  0  0
    0.4348    2.9282    0.0990 H   0  0  0  0  0  0
   -1.4137    4.5450    0.2986 H   0  0  0  0  0  0
   -3.7414    3.7944    0.4020 H   0  0  0  0  0  0
   -3.0462   -1.1823    0.0914 H   0  0  0  0  0  0
   -2.5042   -2.9077    0.6232 H   0  0  0  0  0  0
   -0.6368   -5.0782    0.6331 H   0  0  0  0  0  0
   -2.4054   -5.1089    2.2576 H   0  0  0  0  0  0
   -3.6235   -5.0929    0.9976 H   0  0  0  0  0  0
   -1.6866   -7.3538    1.6087 H   0  0  0  0  0  0
   -3.4158   -7.3643    1.8276 H   0  0  0  0  0  0
   -2.7394   -8.6025   -0.2382 H   0  0  0  0  0  0
   -3.7823   -7.2542   -0.6150 H   0  0  0  0  0  0
   -0.7382   -7.3181   -0.8813 H   0  0  0  0  0  0
   -1.8829   -7.3024   -2.1959 H   0  0  0  0  0  0
   -2.6033   -5.0475   -1.6596 H   0  0  0  0  0  0
   -0.8565   -5.0570   -1.7831 H   0  0  0  0  0  0
    1.6498    2.2776   -3.0476 N   0  0  0  0  0  0
    1.8905    1.5617   -2.1713 C   0  0  0  0  0  0
    2.1919    0.6624   -1.0682 C   0  0  0  0  0  0
    1.3857   -0.0182   -0.1523 C   0  0  0  0  0  0
    2.2684   -0.7439    0.6579 C   0  0  0  0  0  0
    3.5486   -0.4804    0.2091 C   0  0  0  0  0  0
    3.5009    0.3758   -0.8401 O   0  0  0  0  0  0
    1.9990   -1.3914    1.4792 H   0  0  0  0  0  0
    4.5297   -0.8098    0.5174 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  3  0  0  0
 37 38  1  0  0  0
 38 42  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 40 41  2  0  0  0
 40 43  1  0  0  0
 41 42  1  0  0  0
 41 44  1  0  0  0
M  END
> <s_m_entry_id>
7499

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34107.6699452441

> <r_psp_Prime_Solv_GB>
-5192.96321738945

> <r_psp_Prime_Coulomb>
-26449.9831187811

> <r_psp_Prime_vdW>
-4064.6167075461

> <r_psp_Prime_Covalent>
4420.27773596829

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2174.03449842498

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.097605083181

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.682237189033

> <r_psp_Prime_Bond_SGB>
49969.0780569218

> <r_psp_Prime_Angle_Covalent>
2223.76515129069

> <r_psp_Prime_Angle_SGB>
-21649.2640115323

> <r_psp_Prime_Torsion_Covalent>
1727.83034748857

> <r_psp_Prime_NB14_LJ>
4236.25468246569

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25572.4609554886

> <r_psp_Prime_NB14_SGB>
-15625.0850025565

> <r_psp_Prime_NBShort_LJ>
-7885.69347463074

> <r_psp_Prime_NBShort_Lipo>
-2174.03449842498

> <r_psp_Prime_NBShort_Elec>
-53042.774367107

> <r_psp_Prime_NBShort_SGB>
18018.0123170413

> <r_psp_Prime_NBLong_LJ>
-415.177915381038

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1020.33029283742

> <r_psp_Prime_NBLong_SGB>
-1165.63476440212

> <r_psp_Prime_Self_SGB>
-34740.0698128615

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
423

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKGMzQyNOKVtjSF1bY0hdbzMpYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.011993

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,484146-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
609

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.38507962429253

> <r_i_glide_ligand_efficiency>
-0.335403184971701

> <r_i_glide_ligand_efficiency_sa>
-0.980724861258068

> <r_i_glide_ligand_efficiency_ln>
-1.98751515151657

> <r_i_glide_gscore>
-8.38507962429253

> <r_i_glide_evdw>
-48.5743713378906

> <r_i_glide_ecoul>
0.821079730987549

> <r_i_glide_energy>
-47.7532916069031

> <r_i_glide_einternal>
2.38059902191162

> <r_i_glide_emodel>
-70.0738930122162

> <i_i_glide_confnum>
37

> <i_i_glide_posenum>
60

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
484146

> <s_rge_R1_s_m_title>
484146

> <s_rge_R1_s_m_entry_id>
16432

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.245

> <s_rge_R1_s_m_smiles>
[*]c1c(C#N)occ1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
172

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
245

> <r_rge_R1_r_sd_MW>
93.0834

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
36.93

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.8766

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
N#Cc1ccco1

> <i_rge_R1_i_sd_canvasUID>
190

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
N#Cc1ccco1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
1913fa8feab13a128c0c216fb44a2bfec7a1efd38a0de4333a612c4d

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-41.5767146660583

> <r_psp_MMGBSA_dG_Bind_Coulomb>
3.44758117796664

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.92223026396368

> <r_psp_MMGBSA_dG_Bind_Hbond>
-2.27373675443232e-013

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.2688444373448

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
24.3170319018218

> <r_psp_MMGBSA_dG_Bind_vdW>
-50.9947135723637

> <r_psp_Lig_Strain_Energy>
5.79579748694107

> <r_psp_Lig_Strain_Coulomb>
-2.40063088839358

> <r_psp_Lig_Strain_Covalent>
3.92243113207712

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.030868870392508

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
1.3781358108792

> <r_psp_Lig_Strain_vdW>
2.8649925619858

> <r_psp_Ligand_Energy>
29.1578101557906

> <r_psp_Ligand_Coulomb>
5.48511398395953

> <r_psp_Ligand_Covalent>
25.9489798829146

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.24102165015623

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.7284689286856

> <r_psp_Ligand_vdW>
9.69320686775836

> <r_psp_Complex_Energy>
-34107.6699452441

> <r_psp_Complex_Coulomb>
-26449.9831187811

> <r_psp_Complex_Covalent>
4420.27773596829

> <r_psp_Complex_Hbond>
-550.097605083181

> <r_psp_Complex_Lipo>
-2174.03449842498

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5192.96321738945

> <r_psp_Complex_vdW>
-4064.6167075461

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-47.3725121529496

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
5.84821206632114

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.2997133077324

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
22.9388960909446

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-53.8597061343539

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.66306858664233

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.4946028799635

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.85492732945206

> <r_i_glide_lipo>
-3.97332705818724

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.78447594426342

> <r_i_glide_erotb>
0.678279985404529

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1258

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   333.389

> <r_qp_dipole>
     9.910

> <r_qp_SASA>
   620.385

> <r_qp_FOSA>
   239.775

> <r_qp_FISA>
   109.589

> <r_qp_PISA>
   271.021

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1080.322

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0909014

> <r_qp_ACxDN^.5/SA>
   0.0102581

> <r_qp_glob>
   0.8207407

> <r_qp_QPpolrz>
    37.742

> <r_qp_QPlogPC16>
    11.361

> <r_qp_QPlogPoct>
    18.920

> <r_qp_QPlogPw>
    10.501

> <r_qp_QPlogPo/w>
     3.566

> <r_qp_QPlogS>
    -6.351

> <r_qp_CIQPlogS>
    -5.932

> <r_qp_QPlogHERG>
    -5.725

> <r_qp_QPPCaco>
   905.038

> <r_qp_QPlogBB>
    -0.702

> <r_qp_QPPMDCK>
   444.132

> <r_qp_QPlogKp>
    -2.296

> <r_qp_IP(eV)>
     8.493

> <r_qp_EA(eV)>
     0.694

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.498

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    82.332

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000750563925381611

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,484146
                    3D
 Structure written by MMmdl.
 44 47  0  0  1  0            999 V2000
   -3.2790   -1.6956    0.1553 C   0  0  0  0  0  0
   -2.2288   -0.7745    0.0727 C   0  0  0  0  0  0
   -0.8628   -1.1719    0.0141 C   0  0  0  0  0  0
   -0.5658   -2.5462    0.0444 C   0  0  0  0  0  0
   -1.6089   -3.4668    0.1272 C   0  0  0  0  0  0
   -2.9349   -3.0469    0.1813 C   0  0  0  0  0  0
   -0.0682    0.0271   -0.0653 C   0  0  0  0  0  0
   -0.9561    1.1115   -0.0445 C   0  0  0  0  0  0
   -2.2359    0.5997    0.0241 N   0  0  0  0  0  0
   -0.6826    2.5278   -0.1873 C   0  0  0  0  0  0
   -1.6417    3.3426    0.2979 N   0  0  0  0  0  0
    0.3582    2.9339   -0.7063 O   0  0  0  0  0  0
   -1.6208    4.8064    0.2600 C   0  0  0  0  0  0
   -1.7632    5.4274   -1.1557 C   0  0  0  0  0  0
   -1.7908    6.9686   -1.1560 C   0  0  0  0  0  0
   -2.8202    7.5349   -0.1648 C   0  0  0  0  0  0
   -2.5828    6.9926    1.2538 C   0  0  0  0  0  0
   -2.5733    5.4518    1.2958 C   0  0  0  0  0  0
   -4.3123   -1.3839    0.1971 H   0  0  0  0  0  0
    0.4565   -2.8921    0.0061 H   0  0  0  0  0  0
   -1.3855   -4.5235    0.1503 H   0  0  0  0  0  0
   -3.7179   -3.7885    0.2449 H   0  0  0  0  0  0
   -3.0486    1.1986    0.0253 H   0  0  0  0  0  0
   -2.4858    2.9248    0.6600 H   0  0  0  0  0  0
   -0.6239    5.1022    0.5975 H   0  0  0  0  0  0
   -0.9553    5.0882   -1.8053 H   0  0  0  0  0  0
   -2.6948    5.0753   -1.6016 H   0  0  0  0  0  0
   -0.7992    7.3460   -0.9011 H   0  0  0  0  0  0
   -2.0037    7.3344   -2.1613 H   0  0  0  0  0  0
   -2.7709    8.6245   -0.1595 H   0  0  0  0  0  0
   -3.8278    7.2760   -0.4938 H   0  0  0  0  0  0
   -1.6302    7.3696    1.6299 H   0  0  0  0  0  0
   -3.3474    7.3764    1.9304 H   0  0  0  0  0  0
   -3.5906    5.1076    1.1015 H   0  0  0  0  0  0
   -2.3144    5.1215    2.3031 H   0  0  0  0  0  0
    5.0017    2.4726    1.5961 N   0  0  0  0  0  0
    4.2782    1.7482    1.0571 C   0  0  0  0  0  0
    3.3703    0.8386    0.3807 C   0  0  0  0  0  0
    3.5800   -0.2231   -0.4850 C   0  0  0  0  0  0
    2.3212   -0.7274   -0.8136 C   0  0  0  0  0  0
    1.3865    0.0518   -0.1467 C   0  0  0  0  0  0
    2.0370    0.9939    0.5881 O   0  0  0  0  0  0
    4.5329   -0.5913   -0.8359 H   0  0  0  0  0  0
    2.1130   -1.5615   -1.4672 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  3  0  0  0
 37 38  1  0  0  0
 38 42  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 39 43  1  0  0  0
 40 41  2  0  0  0
 40 44  1  0  0  0
 41 42  1  0  0  0
M  END
> <s_m_entry_id>
7534

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34115.5730090635

> <r_psp_Prime_Solv_GB>
-5188.39532177602

> <r_psp_Prime_Coulomb>
-26463.5973756779

> <r_psp_Prime_vdW>
-4062.94904604277

> <r_psp_Prime_Covalent>
4419.32291488513

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.59282680027

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.108819664153

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.17083358034

> <r_psp_Prime_Bond_SGB>
49966.2300282741

> <r_psp_Prime_Angle_Covalent>
2223.95724500676

> <r_psp_Prime_Angle_SGB>
-21648.9299048162

> <r_psp_Prime_Torsion_Covalent>
1728.19483629804

> <r_psp_Prime_NB14_LJ>
4236.35505782772

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25581.3284964347

> <r_psp_Prime_NB14_SGB>
-15625.5211994735

> <r_psp_Prime_NBShort_LJ>
-7884.12540704161

> <r_psp_Prime_NBShort_Lipo>
-2173.59282680027

> <r_psp_Prime_NBShort_Elec>
-53059.5688307903

> <r_psp_Prime_NBShort_SGB>
18020.0871145011

> <r_psp_Prime_NBLong_LJ>
-415.17869682888

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1014.64295867771

> <r_psp_Prime_NBLong_SGB>
-1162.63245712876

> <r_psp_Prime_Self_SGB>
-34737.6289031329

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
458

> <i_lp_mmshare_version>
53156

> <s_epik_input>
TiNDYzFbY0hdW2NIXWMobzEpLWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
32.459621

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,484146-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
611

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-9.02525008313368

> <r_i_glide_ligand_efficiency>
-0.361010003325347

> <r_i_glide_ligand_efficiency_sa>
-1.05559965226299

> <r_i_glide_ligand_efficiency_ln>
-2.13925473462249

> <r_i_glide_gscore>
-9.02525008313368

> <r_i_glide_evdw>
-44.0505790710449

> <r_i_glide_ecoul>
-0.458542019128799

> <r_i_glide_energy>
-44.5091210901737

> <r_i_glide_einternal>
1.10027182102203

> <r_i_glide_emodel>
-66.8660498312675

> <i_i_glide_confnum>
29

> <i_i_glide_posenum>
98

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
484146

> <s_rge_R1_s_m_title>
484146

> <s_rge_R1_s_m_entry_id>
16434

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.245

> <s_rge_R1_s_m_smiles>
[*]c1ccc(o1)C#N

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
172

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
245

> <r_rge_R1_r_sd_MW>
93.0834

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
36.93

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.8766

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
N#Cc1ccco1

> <i_rge_R1_i_sd_canvasUID>
190

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
N#Cc1ccco1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
3ee0b69c5fa37de5b8b394f3f19ba8ab180cc7a2a40c36b9a2bdc47a

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-42.2348931839078

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.02757949896841

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.35978228095519

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0112145809716822

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.7955964677458

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
30.7739962902961

> <r_psp_MMGBSA_dG_Bind_vdW>
-49.5342812073941

> <r_psp_Lig_Strain_Energy>
5.54872573693805

> <r_psp_Lig_Strain_Coulomb>
-0.0520399254094244

> <r_psp_Lig_Strain_Covalent>
4.3599831490689

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0284438253168289

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.0760540121431461

> <r_psp_Lig_Strain_vdW>
1.28839270010485

> <r_psp_Ligand_Energy>
21.9129248542156

> <r_psp_Ligand_Coulomb>
1.34601776409394

> <r_psp_Ligand_Covalent>
24.5566067827692

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.27259799504061

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.617537703723

> <r_psp_Ligand_vdW>
9.90043600611613

> <r_psp_Complex_Energy>
-34115.5730090635

> <r_psp_Complex_Coulomb>
-26463.5973756779

> <r_psp_Complex_Covalent>
4419.32291488513

> <r_psp_Complex_Hbond>
-550.108819664153

> <r_psp_Complex_Lipo>
-2173.59282680027

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.39532177602

> <r_psp_Complex_vdW>
-4062.94904604277

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-47.7836189207956

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.97553957359924

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0112145809714548

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.8240402930574

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
30.8500503024406

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.8226739075035

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.68939572735631

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.53409359103447

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.010935362201

> <r_i_glide_lipo>
-4.78482956616866

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.64739024594799

> <r_i_glide_erotb>
0.678279985404529

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
293

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   333.389

> <r_qp_dipole>
    10.608

> <r_qp_SASA>
   640.628

> <r_qp_FOSA>
   237.565

> <r_qp_FISA>
   120.082

> <r_qp_PISA>
   282.982

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1100.360

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.1022716

> <r_qp_ACxDN^.5/SA>
   0.0099339

> <r_qp_glob>
   0.8046044

> <r_qp_QPpolrz>
    38.659

> <r_qp_QPlogPC16>
    11.710

> <r_qp_QPlogPoct>
    19.411

> <r_qp_QPlogPw>
    10.703

> <r_qp_QPlogPo/w>
     3.624

> <r_qp_QPlogS>
    -6.702

> <r_qp_CIQPlogS>
    -5.932

> <r_qp_QPlogHERG>
    -6.043

> <r_qp_QPPCaco>
   719.725

> <r_qp_QPlogBB>
    -0.854

> <r_qp_QPPMDCK>
   346.708

> <r_qp_QPlogKp>
    -2.448

> <r_qp_IP(eV)>
     8.462

> <r_qp_EA(eV)>
     0.894

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.542

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    80.992

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000236015199019103

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,485608
                    3D
 Structure written by MMmdl.
 49 52  0  0  1  0            999 V2000
   -3.1633    1.9423   -0.0013 C   0  0  0  0  0  0
   -2.1199    1.0099   -0.0024 C   0  0  0  0  0  0
   -2.3470   -0.3953    0.0045 C   0  0  0  0  0  0
   -3.6756   -0.8566    0.0123 C   0  0  0  0  0  0
   -4.7178    0.0686    0.0132 C   0  0  0  0  0  0
   -4.4634    1.4371    0.0068 C   0  0  0  0  0  0
   -1.0596   -1.0461    0.0011 C   0  0  0  0  0  0
   -0.0927   -0.0252   -0.0063 C   0  0  0  0  0  0
   -0.7562    1.1818   -0.0108 N   0  0  0  0  0  0
    1.3583   -0.0793   -0.0204 C   0  0  0  0  0  0
    1.8800   -1.3194    0.0135 N   0  0  0  0  0  0
    2.0388    0.9484   -0.0579 O   0  0  0  0  0  0
    3.2981   -1.6784    0.0078 C   0  0  0  0  0  0
    3.7191   -2.4450    1.2857 C   0  0  0  0  0  0
    5.1844   -2.9233    1.2676 C   0  0  0  0  0  0
    5.5193   -3.7195   -0.0037 C   0  0  0  0  0  0
    5.1792   -2.9153   -1.2687 C   0  0  0  0  0  0
    3.7143   -2.4352   -1.2779 C   0  0  0  0  0  0
   -2.9799    3.0068   -0.0065 H   0  0  0  0  0  0
   -3.8919   -1.9147    0.0172 H   0  0  0  0  0  0
   -5.7397   -0.2816    0.0189 H   0  0  0  0  0  0
   -5.2956    2.1256    0.0078 H   0  0  0  0  0  0
   -0.2566    2.0594   -0.0188 H   0  0  0  0  0  0
    1.2337   -2.0953    0.0339 H   0  0  0  0  0  0
    3.8987   -0.7652    0.0108 H   0  0  0  0  0  0
    3.5560   -1.8206    2.1654 H   0  0  0  0  0  0
    3.0802   -3.3224    1.4014 H   0  0  0  0  0  0
    5.8467   -2.0590    1.3370 H   0  0  0  0  0  0
    5.3865   -3.5313    2.1504 H   0  0  0  0  0  0
    6.5763   -3.9887   -0.0066 H   0  0  0  0  0  0
    4.9640   -4.6590   -0.0055 H   0  0  0  0  0  0
    5.8422   -2.0513   -1.3359 H   0  0  0  0  0  0
    5.3771   -3.5183   -2.1560 H   0  0  0  0  0  0
    3.0743   -3.3111   -1.3982 H   0  0  0  0  0  0
    3.5487   -1.8041   -2.1524 H   0  0  0  0  0  0
   -1.1019   -3.1679    1.2240 C   0  0  0  0  0  0
   -0.4019   -4.5426    1.1910 C   0  0  0  0  0  0
   -0.7738   -5.2499    0.0149 O   0  0  0  0  0  0
   -0.4095   -4.5513   -1.1686 C   0  0  0  0  0  0
   -1.1097   -3.1767   -1.2070 C   0  0  0  0  0  0
   -0.8478   -2.3926    0.0048 N   0  0  0  0  0  0
   -0.7248   -2.6090    2.0817 H   0  0  0  0  0  0
   -2.1766   -3.2801    1.3729 H   0  0  0  0  0  0
    0.6829   -4.4307    1.2443 H   0  0  0  0  0  0
   -0.6962   -5.1311    2.0601 H   0  0  0  0  0  0
    0.6749   -4.4403   -1.2300 H   0  0  0  0  0  0
   -0.7100   -5.1460   -2.0312 H   0  0  0  0  0  0
   -0.7380   -2.6239   -2.0711 H   0  0  0  0  0  0
   -2.1855   -3.2899   -1.3480 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 41  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 39  1  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
M  END
> <s_m_entry_id>
7224

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34114.3364963727

> <r_psp_Prime_Solv_GB>
-5192.16397126834

> <r_psp_Prime_Coulomb>
-26461.5315946362

> <r_psp_Prime_vdW>
-4052.76825113854

> <r_psp_Prime_Covalent>
4413.73217734758

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.24936848908

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.102954200586

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.732441080912

> <r_psp_Prime_Bond_SGB>
49967.890600263

> <r_psp_Prime_Angle_Covalent>
2223.50268858249

> <r_psp_Prime_Angle_SGB>
-21649.0708367327

> <r_psp_Prime_Torsion_Covalent>
1722.49704768418

> <r_psp_Prime_NB14_LJ>
4242.7911111452

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25551.654554665

> <r_psp_Prime_NB14_SGB>
-15620.0456618048

> <r_psp_Prime_NBShort_LJ>
-7880.93514865867

> <r_psp_Prime_NBShort_Lipo>
-2175.24936848908

> <r_psp_Prime_NBShort_Elec>
-53032.9206153151

> <r_psp_Prime_NBShort_SGB>
18017.4909647575

> <r_psp_Prime_NBLong_LJ>
-414.624213625065

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.73446601387

> <r_psp_Prime_NBLong_SGB>
-1168.08487508972

> <r_psp_Prime_Self_SGB>
-34740.3441626616

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
148

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIMl0xW0NIMl1PW0NIMl1bQ0gyXU4xYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
29.814649

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,485608-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1561

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.57320076229594

> <r_i_glide_ligand_efficiency>
-0.357216698428997

> <r_i_glide_ligand_efficiency_sa>
-1.03039125854016

> <r_i_glide_ligand_efficiency_ln>
-2.05196034096621

> <r_i_glide_gscore>
-8.57320076229594

> <r_i_glide_evdw>
-42.2330017089844

> <r_i_glide_ecoul>
-0.654763579368591

> <r_i_glide_energy>
-42.887765288353

> <r_i_glide_einternal>
2.47585844993591

> <r_i_glide_emodel>
-62.0977411151804

> <i_i_glide_confnum>
122

> <i_i_glide_posenum>
74

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
485608

> <s_rge_R1_s_m_title>
485608

> <s_rge_R1_s_m_entry_id>
17283

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.663

> <s_rge_R1_s_m_smiles>
[*]N1CCOCC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
535

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
663

> <r_rge_R1_r_sd_MW>
87.1204

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
21.26

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.5281

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
C1COCCN1

> <i_rge_R1_i_sd_canvasUID>
604

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
C1COCCN1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
b12e10defcc203c163320d343f86ffff666b7e712bbb50b819595cd3

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-44.08223511705

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.78696507814675

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.00000834068396

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0053491174046485

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.3182765610832

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
23.9578411509729

> <r_psp_MMGBSA_dG_Bind_vdW>
-43.9294938519711

> <r_psp_Lig_Strain_Energy>
8.00129394177159

> <r_psp_Lig_Strain_Coulomb>
-0.49477945230106

> <r_psp_Lig_Strain_Covalent>
4.00020920879842

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0849852843527779

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.386619949817586

> <r_psp_Lig_Strain_vdW>
4.19422951980945

> <r_psp_Ligand_Energy>
24.9967794781409

> <r_psp_Ligand_Coulomb>
2.17118438497092

> <r_psp_Ligand_Covalent>
19.3256431854838

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.40645959052069

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.57003205671857

> <r_psp_Ligand_vdW>
14.4764435549254

> <r_psp_Complex_Energy>
-34114.3364963727

> <r_psp_Complex_Coulomb>
-26461.5315946362

> <r_psp_Complex_Covalent>
4413.73217734758

> <r_psp_Complex_Hbond>
-550.102954200586

> <r_psp_Complex_Lipo>
-2175.24936848908

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5192.16397126834

> <r_psp_Complex_vdW>
-4052.76825113854

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-52.0835290587711

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.29218562588721

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.00020086811400688

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00534911740442112

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.2332912767251

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
23.5712212011576

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.1237233717852

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.83675979654375

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.75513969481563

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.550901665472

> <r_i_glide_lipo>
-4.6200580736702

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.44354624503208

> <r_i_glide_erotb>
0.700268178760843

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
938

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   327.425

> <r_qp_dipole>
     1.881

> <r_qp_SASA>
   574.324

> <r_qp_FOSA>
   346.124

> <r_qp_FISA>
    63.196

> <r_qp_PISA>
   165.004

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1054.374

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.200

> <r_qp_dip^2/V>
   0.0033539

> <r_qp_ACxDN^.5/SA>
   0.0128045

> <r_qp_glob>
   0.8723106

> <r_qp_QPpolrz>
    36.334

> <r_qp_QPlogPC16>
    10.152

> <r_qp_QPlogPoct>
    17.408

> <r_qp_QPlogPw>
    10.264

> <r_qp_QPlogPo/w>
     2.838

> <r_qp_QPlogS>
    -3.310

> <r_qp_CIQPlogS>
    -3.316

> <r_qp_QPlogHERG>
    -5.111

> <r_qp_QPPCaco>
   621.600

> <r_qp_QPlogBB>
     0.288

> <r_qp_QPPMDCK>
   327.370

> <r_qp_QPlogKp>
    -3.974

> <r_qp_IP(eV)>
     8.481

> <r_qp_EA(eV)>
     0.550

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.389

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    93.564

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    59.948

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0170620796263186

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,486095
                    3D
 Structure written by MMmdl.
 52 55  0  0  1  0            999 V2000
   -3.4360    1.6711    0.0090 C   0  0  0  0  0  0
   -2.3304    0.8137   -0.0037 C   0  0  0  0  0  0
   -0.9839    1.2855    0.0057 C   0  0  0  0  0  0
   -0.7782    2.6800    0.0290 C   0  0  0  0  0  0
   -1.8773    3.5366    0.0409 C   0  0  0  0  0  0
   -3.1762    3.0398    0.0314 C   0  0  0  0  0  0
   -0.1278    0.1156   -0.0153 C   0  0  0  0  0  0
   -0.9629   -1.0079   -0.0322 C   0  0  0  0  0  0
   -2.2669   -0.5585   -0.0293 N   0  0  0  0  0  0
   -0.5994   -2.4146   -0.0745 C   0  0  0  0  0  0
   -1.6320   -3.2800    0.0037 N   0  0  0  0  0  0
    0.5768   -2.7713   -0.1634 O   0  0  0  0  0  0
   -1.5319   -4.7404   -0.0397 C   0  0  0  0  0  0
   -2.7694   -5.4485    0.5640 C   0  0  0  0  0  0
   -2.6964   -6.9870    0.5001 C   0  0  0  0  0  0
   -2.3744   -7.4957   -0.9141 C   0  0  0  0  0  0
   -1.0792   -6.8653   -1.4505 C   0  0  0  0  0  0
   -1.1197   -5.3248   -1.4175 C   0  0  0  0  0  0
   -4.4497    1.2981    0.0005 H   0  0  0  0  0  0
    0.2133    3.1035    0.0357 H   0  0  0  0  0  0
   -1.7183    4.6050    0.0572 H   0  0  0  0  0  0
   -4.0045    3.7333    0.0405 H   0  0  0  0  0  0
   -3.0493   -1.1958   -0.0461 H   0  0  0  0  0  0
   -2.5690   -2.9059    0.0015 H   0  0  0  0  0  0
   -0.7174   -5.0097    0.6379 H   0  0  0  0  0  0
   -2.9132   -5.1381    1.6002 H   0  0  0  0  0  0
   -3.6585   -5.1352    0.0142 H   0  0  0  0  0  0
   -1.9329   -7.3416    1.1942 H   0  0  0  0  0  0
   -3.6384   -7.4168    0.8428 H   0  0  0  0  0  0
   -2.2838   -8.5827   -0.9068 H   0  0  0  0  0  0
   -3.2020   -7.2626   -1.5858 H   0  0  0  0  0  0
   -0.2340   -7.2158   -0.8559 H   0  0  0  0  0  0
   -0.8940   -7.2084   -2.4691 H   0  0  0  0  0  0
   -1.8379   -4.9929   -2.1689 H   0  0  0  0  0  0
   -0.1457   -4.9386   -1.7208 H   0  0  0  0  0  0
    1.2505    0.1353   -0.0184 N   0  0  0  0  0  0
    2.1435    1.2831   -0.0082 C   0  0  0  0  0  0
    3.6314    0.8862    0.0066 C   0  0  2  0  0  0
    4.6017    2.0547   -0.1471 C   0  0  0  0  0  0
    5.8322    1.4390   -0.7785 C   0  0  0  0  0  0
    5.3278    0.1325   -1.3981 C   0  0  0  0  0  0
    3.9242    0.0981   -1.1442 O   0  0  0  0  0  0
    3.8312    0.3100    0.9128 H   0  0  0  0  0  0
    1.7580   -0.7381   -0.0558 H   0  0  0  0  0  0
    1.9363    1.9101   -0.8760 H   0  0  0  0  0  0
    1.9309    1.8674    0.8874 H   0  0  0  0  0  0
    4.1722    2.8107   -0.8070 H   0  0  0  0  0  0
    4.7789    2.5732    0.7957 H   0  0  0  0  0  0
    6.2739    2.1018   -1.5238 H   0  0  0  0  0  0
    6.5926    1.2345   -0.0234 H   0  0  0  0  0  0
    5.5136    0.0840   -2.4714 H   0  0  0  0  0  0
    5.8026   -0.7348   -0.9368 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 45  1  0  0  0
 37 46  1  0  0  0
 38 42  1  0  0  0
 38 39  1  0  0  0
 38 43  1  0  0  0
 39 40  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
 41 42  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
M  END
> <s_m_entry_id>
7658

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34107.9603871158

> <r_psp_Prime_Solv_GB>
-5187.40392302141

> <r_psp_Prime_Coulomb>
-26449.4776444013

> <r_psp_Prime_vdW>
-4060.6786377846

> <r_psp_Prime_Covalent>
4414.07032873147

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.8985187149

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.319457937476

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.053497107083

> <r_psp_Prime_Bond_SGB>
49970.8280676475

> <r_psp_Prime_Angle_Covalent>
2225.67563239019

> <r_psp_Prime_Angle_SGB>
-21646.1725011324

> <r_psp_Prime_Torsion_Covalent>
1721.34119923419

> <r_psp_Prime_NB14_LJ>
4237.5320690297

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25583.0352534051

> <r_psp_Prime_NB14_SGB>
-15627.8384178683

> <r_psp_Prime_NBShort_LJ>
-7883.23933376326

> <r_psp_Prime_NBShort_Lipo>
-2177.8985187149

> <r_psp_Prime_NBShort_Elec>
-53049.3881716808

> <r_psp_Prime_NBShort_SGB>
18019.5168716378

> <r_psp_Prime_NBLong_LJ>
-414.971373051034

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.87527387449

> <r_psp_Prime_NBLong_SGB>
-1162.31750328147

> <r_psp_Prime_Self_SGB>
-34741.4204400247

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
582

> <i_lp_mmshare_version>
53156

> <s_epik_input>
TzFbQ0gyXVtDSDJdW0NIMl1bQ0BIXTFbQ0gyXVtOSF1jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.513431

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,486095-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
613

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-7.92687493236796

> <r_i_glide_ligand_efficiency>
-0.317074997294718

> <r_i_glide_ligand_efficiency_sa>
-0.927132915438777

> <r_i_glide_ligand_efficiency_ln>
-1.87890690824388

> <r_i_glide_gscore>
-7.92687493236796

> <r_i_glide_evdw>
-42.6883926391602

> <r_i_glide_ecoul>
0.181158319115639

> <r_i_glide_energy>
-42.5072343200445

> <r_i_glide_einternal>
6.13732004165649

> <r_i_glide_emodel>
-59.6440530795

> <i_i_glide_confnum>
568

> <i_i_glide_posenum>
155

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
486095

> <s_rge_R1_s_m_title>
486095

> <s_rge_R1_s_m_entry_id>
16435

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.246

> <s_rge_R1_s_m_smiles>
[*]NCC1CCCO1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
173

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
246

> <r_rge_R1_r_sd_MW>
101.1469

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
35.25

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.2888

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NCC1CCCO1

> <i_rge_R1_i_sd_canvasUID>
191

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NCC1CCCO1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
aaf70a3a214e44c2f3d624cc58b979256bb0a40e420ee2dcdbdc1ed8

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-44.3018784831365

> <r_psp_MMGBSA_dG_Bind_Coulomb>
1.32225890783957

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.25121481057431

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.221852854294752

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.2146249725247

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
25.6193763097053

> <r_psp_MMGBSA_dG_Bind_vdW>
-48.0582506843316

> <r_psp_Lig_Strain_Energy>
3.38824299258266

> <r_psp_Lig_Strain_Coulomb>
-0.629410444139289

> <r_psp_Lig_Strain_Covalent>
2.2514156786872

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0869806736158156

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.259916930080522

> <r_psp_Lig_Strain_vdW>
1.93917401449944

> <r_psp_Ligand_Energy>
31.5925321011624

> <r_psp_Ligand_Coulomb>
8.11591063387392

> <r_psp_Ligand_Covalent>
21.4125880994878

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.15926140489618

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-6.47151896852338

> <r_psp_Ligand_vdW>
10.6948137412203

> <r_psp_Complex_Energy>
-34107.9603871158

> <r_psp_Complex_Coulomb>
-26449.4776444013

> <r_psp_Complex_Covalent>
4414.07032873147

> <r_psp_Complex_Hbond>
-550.319457937476

> <r_psp_Complex_Lipo>
-2177.8985187149

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.40392302141

> <r_psp_Complex_vdW>
-4060.6786377846

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-47.6901214756726

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
1.95166935193993

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.221852854294525

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.3016056461356

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
25.8792932397882

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.9974246988354

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.77207513932546

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.65811270898819

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.5008728206691

> <r_i_glide_lipo>
-4.93745087453913

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.85742564315562

> <r_i_glide_erotb>
0.975247469417461

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1935

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   341.452

> <r_qp_dipole>
     2.279

> <r_qp_SASA>
   672.846

> <r_qp_FOSA>
   440.440

> <r_qp_FISA>
    59.465

> <r_qp_PISA>
   172.941

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1169.219

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0044437

> <r_qp_ACxDN^.5/SA>
   0.0088277

> <r_qp_glob>
   0.7977133

> <r_qp_QPpolrz>
    39.079

> <r_qp_QPlogPC16>
    11.187

> <r_qp_QPlogPoct>
    17.497

> <r_qp_QPlogPw>
     8.883

> <r_qp_QPlogPo/w>
     3.933

> <r_qp_QPlogS>
    -4.814

> <r_qp_CIQPlogS>
    -3.894

> <r_qp_QPlogHERG>
    -6.356

> <r_qp_QPPCaco>
   674.361

> <r_qp_QPlogBB>
     0.038

> <r_qp_QPPMDCK>
   357.505

> <r_qp_QPlogKp>
    -3.589

> <r_qp_IP(eV)>
     7.258

> <r_qp_EA(eV)>
     0.115

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.690

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    69.263

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00135000083784994

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,486250
                    3D
 Structure written by MMmdl.
 55 57  0  0  1  0            999 V2000
   -3.4078   -1.4334   -0.0953 C   0  0  0  0  0  0
   -2.2746   -0.6121   -0.0861 C   0  0  0  0  0  0
   -0.9523   -1.1405   -0.0546 C   0  0  0  0  0  0
   -0.7808   -2.5342   -0.0341 C   0  0  0  0  0  0
   -1.9083   -3.3535   -0.0418 C   0  0  0  0  0  0
   -3.1909   -2.8119   -0.0718 C   0  0  0  0  0  0
   -0.0566   -0.0193   -0.0508 C   0  0  0  0  0  0
   -0.8251    1.1464   -0.0867 C   0  0  0  0  0  0
   -2.1485    0.7609   -0.1001 N   0  0  0  0  0  0
   -0.4254    2.5354   -0.0487 C   0  0  0  0  0  0
    0.9043    2.7374   -0.1145 N   0  0  0  0  0  0
   -1.2545    3.4430    0.0460 O   0  0  0  0  0  0
    1.5906    4.0255   -0.0168 C   0  0  0  0  0  0
    1.5262    4.6876    1.3856 C   0  0  0  0  0  0
    2.3071    6.0128    1.4814 C   0  0  0  0  0  0
    3.7495    5.8786    0.9679 C   0  0  0  0  0  0
    3.7795    5.3266   -0.4664 C   0  0  0  0  0  0
    3.0283    3.9864   -0.5893 C   0  0  0  0  0  0
   -4.4088   -1.0283   -0.1193 H   0  0  0  0  0  0
    0.2081   -2.9681   -0.0107 H   0  0  0  0  0  0
   -1.7853   -4.4266   -0.0241 H   0  0  0  0  0  0
   -4.0411   -3.4781   -0.0769 H   0  0  0  0  0  0
   -2.8974    1.4384   -0.1146 H   0  0  0  0  0  0
    1.5001    1.9220   -0.1439 H   0  0  0  0  0  0
    1.0547    4.7073   -0.6823 H   0  0  0  0  0  0
    0.4901    4.8646    1.6772 H   0  0  0  0  0  0
    1.9461    3.9969    2.1189 H   0  0  0  0  0  0
    1.7879    6.7787    0.9032 H   0  0  0  0  0  0
    2.3120    6.3651    2.5137 H   0  0  0  0  0  0
    4.2488    6.8475    1.0041 H   0  0  0  0  0  0
    4.3147    5.2183    1.6278 H   0  0  0  0  0  0
    3.3315    6.0552   -1.1441 H   0  0  0  0  0  0
    4.8123    5.2040   -0.7948 H   0  0  0  0  0  0
    3.6030    3.2332   -0.0476 H   0  0  0  0  0  0
    3.0103    3.6774   -1.6354 H   0  0  0  0  0  0
    3.7607    1.2738    3.3075 C   0  0  0  0  0  0
    4.1455   -0.0074    2.5287 C   0  0  0  0  0  0
    5.6601    0.0423    2.2233 C   0  0  0  0  0  0
    3.8578   -1.2500    3.4034 C   0  0  0  0  0  0
    3.3742   -0.0867    1.1794 C   0  0  0  0  0  0
    1.8437   -0.2449    1.2687 C   0  0  0  0  0  0
    1.3099   -0.0934   -0.0404 O   0  0  0  0  0  0
    4.3660    1.3897    4.2076 H   0  0  0  0  0  0
    2.7192    1.2644    3.6287 H   0  0  0  0  0  0
    3.9070    2.1697    2.7021 H   0  0  0  0  0  0
    5.9172    0.9076    1.6105 H   0  0  0  0  0  0
    5.9905   -0.8463    1.6836 H   0  0  0  0  0  0
    6.2535    0.1046    3.1367 H   0  0  0  0  0  0
    4.4612   -1.2481    4.3123 H   0  0  0  0  0  0
    4.0792   -2.1747    2.8688 H   0  0  0  0  0  0
    2.8140   -1.2954    3.7159 H   0  0  0  0  0  0
    3.5897    0.8143    0.6020 H   0  0  0  0  0  0
    3.7675   -0.9106    0.5811 H   0  0  0  0  0  0
    1.5794   -1.2261    1.6673 H   0  0  0  0  0  0
    1.4208    0.5086    1.9358 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 38 46  1  0  0  0
 38 47  1  0  0  0
 38 48  1  0  0  0
 39 49  1  0  0  0
 39 50  1  0  0  0
 39 51  1  0  0  0
 40 41  1  0  0  0
 40 52  1  0  0  0
 40 53  1  0  0  0
 41 42  1  0  0  0
 41 54  1  0  0  0
 41 55  1  0  0  0
M  END
> <s_m_entry_id>
7976

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34110.6030180772

> <r_psp_Prime_Solv_GB>
-5186.35169123687

> <r_psp_Prime_Coulomb>
-26481.9487273689

> <r_psp_Prime_vdW>
-4041.76380521768

> <r_psp_Prime_Covalent>
4424.39881500506

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.51728398232

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.167791288973

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.949270531095

> <r_psp_Prime_Bond_SGB>
49963.4611818463

> <r_psp_Prime_Angle_Covalent>
2227.64663366171

> <r_psp_Prime_Angle_SGB>
-21655.0467827811

> <r_psp_Prime_Torsion_Covalent>
1729.80291081225

> <r_psp_Prime_NB14_LJ>
4246.16250847621

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25517.1367564787

> <r_psp_Prime_NB14_SGB>
-15606.8937699938

> <r_psp_Prime_NBShort_LJ>
-7872.90379929657

> <r_psp_Prime_NBShort_Lipo>
-2178.51728398232

> <r_psp_Prime_NBShort_Elec>
-53017.7347603082

> <r_psp_Prime_NBShort_SGB>
18008.6701257749

> <r_psp_Prime_NBLong_LJ>
-415.022514397321

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.64927646061

> <r_psp_Prime_NBLong_SGB>
-1161.69964373643

> <r_psp_Prime_Self_SGB>
-34734.8428023467

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
900

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE9bQ0gyXVtDSDJdQyhbQ0gzXSkoW0NIM10pW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.594828

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,486250-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1956

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.34873230775736

> <r_i_glide_ligand_efficiency>
-0.293949292310294

> <r_i_glide_ligand_efficiency_sa>
-0.859512943928198

> <r_i_glide_ligand_efficiency_ln>
-1.74186978067479

> <r_i_glide_gscore>
-7.34873230775736

> <r_i_glide_evdw>
-35.7145767211914

> <r_i_glide_ecoul>
-1.07343912124634

> <r_i_glide_energy>
-36.7880158424377

> <r_i_glide_einternal>
3.7028226852417

> <r_i_glide_emodel>
-45.7222720537594

> <i_i_glide_confnum>
152

> <i_i_glide_posenum>
377

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
486250

> <s_rge_R1_s_m_title>
486250

> <s_rge_R1_s_m_entry_id>
17607

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.833

> <s_rge_R1_s_m_smiles>
[*]OCCC(C)(C)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
688

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
833

> <r_rge_R1_r_sd_MW>
102.1748

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.4287

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(C)(C)CCO

> <i_rge_R1_i_sd_canvasUID>
774

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(C)(C)CCO

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
e17d17acdc3e98c0f61f04e1fb356f74313741a81c5826ff3c1008a2

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-26.2692145541077

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.36475027229244

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.71273951891908

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0701862057919698

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.6619985644375

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
27.6646628662338

> <r_psp_MMGBSA_dG_Bind_vdW>
-30.5496818966649

> <r_psp_Lig_Strain_Energy>
15.6828817307516

> <r_psp_Lig_Strain_Coulomb>
2.53933897133997

> <r_psp_Lig_Strain_Covalent>
5.71294038703189

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.21281308547624

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.67889667264737

> <r_psp_Lig_Strain_vdW>
8.89668595955091

> <r_psp_Ligand_Energy>
10.9172372106801

> <r_psp_Ligand_Coulomb>
-19.6681631536199

> <r_psp_Ligand_Covalent>
28.2795496647327

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.33065308039929

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-7.46457374051288

> <r_psp_Ligand_vdW>
12.1010775204794

> <r_psp_Complex_Energy>
-34110.6030180772

> <r_psp_Complex_Coulomb>
-26481.9487273689

> <r_psp_Complex_Covalent>
4424.39881500506

> <r_psp_Complex_Hbond>
-550.167791288973

> <r_psp_Complex_Lipo>
-2178.51728398232

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5186.35169123687

> <r_psp_Complex_vdW>
-4041.76380521768

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-41.952096284811

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.90408924367148

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0701862057917424

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.8748116499087

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
29.3435595388837

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-39.4463678562201

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.05076858216431

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.57615287324647

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-6.22659107415858

> <r_i_glide_lipo>
-4.59947857213241

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.77257104278118

> <r_i_glide_erotb>
0.970062011402747

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2324

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   342.480

> <r_qp_dipole>
     3.383

> <r_qp_SASA>
   636.956

> <r_qp_FOSA>
   396.660

> <r_qp_FISA>
    63.924

> <r_qp_PISA>
   176.373

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1169.478

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0097847

> <r_qp_ACxDN^.5/SA>
   0.0072159

> <r_qp_glob>
   0.8427850

> <r_qp_QPpolrz>
    38.480

> <r_qp_QPlogPC16>
    11.235

> <r_qp_QPlogPoct>
    17.021

> <r_qp_QPlogPw>
     7.694

> <r_qp_QPlogPo/w>
     4.826

> <r_qp_QPlogS>
    -5.527

> <r_qp_CIQPlogS>
    -5.266

> <r_qp_QPlogHERG>
    -4.917

> <r_qp_QPPCaco>
  2453.058

> <r_qp_QPlogBB>
    -0.398

> <r_qp_QPPMDCK>
  1304.902

> <r_qp_QPlogKp>
    -1.500

> <r_qp_IP(eV)>
     8.426

> <r_qp_EA(eV)>
     0.527

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.832

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    56.341

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0321558507414156

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,486394
                    3D
 Structure written by MMmdl.
 55 57  0  0  1  0            999 V2000
    6.6702   -1.6136    1.3887 C   0  0  0  0  0  0
    5.5483   -1.5999    0.5526 C   0  0  0  0  0  0
    4.2278   -1.4041    1.0509 C   0  0  0  0  0  0
    4.0486   -1.2306    2.4336 C   0  0  0  0  0  0
    5.1651   -1.2423    3.2677 C   0  0  0  0  0  0
    6.4455   -1.4277    2.7530 C   0  0  0  0  0  0
    3.3446   -1.4484   -0.0833 C   0  0  0  0  0  0
    4.1240   -1.6515   -1.2238 C   0  0  0  0  0  0
    5.4338   -1.7607   -0.8114 N   0  0  0  0  0  0
    3.7377   -1.8018   -2.6082 C   0  0  0  0  0  0
    2.4590   -1.4702   -2.8688 N   0  0  0  0  0  0
    4.5407   -2.1751   -3.4658 O   0  0  0  0  0  0
    1.7997   -1.5212   -4.1734 C   0  0  0  0  0  0
    1.5813   -2.9491   -4.7411 C   0  0  0  0  0  0
    0.8311   -2.9713   -6.0875 C   0  0  0  0  0  0
   -0.4716   -2.1566   -6.0435 C   0  0  0  0  0  0
   -0.2092   -0.7123   -5.5875 C   0  0  0  0  0  0
    0.5193   -0.6526   -4.2305 C   0  0  0  0  0  0
    7.6690   -1.7617    1.0047 H   0  0  0  0  0  0
    3.0630   -1.0905    2.8515 H   0  0  0  0  0  0
    5.0360   -1.1070    4.3317 H   0  0  0  0  0  0
    7.2875   -1.4304    3.4300 H   0  0  0  0  0  0
    6.1832   -1.9300   -1.4670 H   0  0  0  0  0  0
    1.8613   -1.2654   -2.0811 H   0  0  0  0  0  0
    2.4819   -1.0356   -4.8760 H   0  0  0  0  0  0
    2.5358   -3.4634   -4.8594 H   0  0  0  0  0  0
    0.9982   -3.5278   -4.0229 H   0  0  0  0  0  0
    1.4806   -2.5710   -6.8675 H   0  0  0  0  0  0
    0.6155   -4.0013   -6.3745 H   0  0  0  0  0  0
   -0.9427   -2.1561   -7.0272 H   0  0  0  0  0  0
   -1.1802   -2.6338   -5.3647 H   0  0  0  0  0  0
    0.3892   -0.1984   -6.3415 H   0  0  0  0  0  0
   -1.1509   -0.1655   -5.5265 H   0  0  0  0  0  0
   -0.1766   -0.9994   -3.4647 H   0  0  0  0  0  0
    0.7571    0.3859   -3.9946 H   0  0  0  0  0  0
   -2.1308    1.6036    0.1455 C   0  0  0  0  0  0
   -0.6091    1.5073    0.4143 C   0  0  0  0  0  0
    0.1070    2.6551   -0.3293 C   0  0  0  0  0  0
   -0.0016    0.1078    0.0731 C   0  0  2  0  0  0
   -0.6943   -0.9959    0.8978 N   0  3  0  0  0  0
    1.5309   -0.0143    0.2714 C   0  0  0  0  0  0
    1.9803   -1.3295   -0.0520 O   0  0  0  0  0  0
   -2.3631    1.4033   -0.9013 H   0  0  0  0  0  0
   -2.5126    2.5979    0.3813 H   0  0  0  0  0  0
   -2.7026    0.9016    0.7525 H   0  0  0  0  0  0
   -0.4634    1.6902    1.4812 H   0  0  0  0  0  0
    0.0829    2.5065   -1.4098 H   0  0  0  0  0  0
    1.1501    2.7479   -0.0271 H   0  0  0  0  0  0
   -0.3596    3.6186   -0.1194 H   0  0  0  0  0  0
   -0.2608   -0.1732   -0.9494 H   0  0  0  0  0  0
   -0.5219   -0.8541    1.8828 H   0  0  0  0  0  0
    2.0404    0.6988   -0.3799 H   0  0  0  0  0  0
    1.8024    0.2390    1.2981 H   0  0  0  0  0  0
   -0.3311   -1.9008    0.6332 H   0  0  0  0  0  0
   -1.6907   -0.9821    0.7344 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 46  1  0  0  0
 38 47  1  0  0  0
 38 48  1  0  0  0
 38 49  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 50  1  0  0  0
 40 51  1  0  0  0
 40 54  1  0  0  0
 40 55  1  0  0  0
 41 42  1  0  0  0
 41 52  1  0  0  0
 41 53  1  0  0  0
M  CHG  1  40   1
M  END
> <s_m_entry_id>
7321

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34098.3256753656

> <r_psp_Prime_Solv_GB>
-5276.01332623079

> <r_psp_Prime_Coulomb>
-26409.2466543424

> <r_psp_Prime_vdW>
-4021.46398999607

> <r_psp_Prime_Covalent>
4437.67757016508

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2181.63890414499

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-551.016270368624

> <r_psp_Prime_Packing>
-56.2162088875106

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
469.858667121309

> <r_psp_Prime_Bond_SGB>
49967.1917732963

> <r_psp_Prime_Angle_Covalent>
2236.8130650349

> <r_psp_Prime_Angle_SGB>
-21651.7673349989

> <r_psp_Prime_Torsion_Covalent>
1731.00583800886

> <r_psp_Prime_NB14_LJ>
4245.95007440104

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25564.8837168485

> <r_psp_Prime_NB14_SGB>
-15618.5751256608

> <r_psp_Prime_NBShort_LJ>
-7852.09052454724

> <r_psp_Prime_NBShort_Lipo>
-2181.63890414499

> <r_psp_Prime_NBShort_Elec>
-53047.2109904909

> <r_psp_Prime_NBShort_SGB>
18003.1486041948

> <r_psp_Prime_NBLong_LJ>
-415.323539849876

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1073.08061929995

> <r_psp_Prime_NBLong_SGB>
-1237.22489261341

> <r_psp_Prime_Self_SGB>
-34738.7863504488

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
245

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE9bQ0gyXVtDQEBIXShbTkgyXSlbQ0hdKFtDSDNdKVtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0034

> <r_epik_Ionization_Penalty_Charging>
  0.0034

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.00342096108752441

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
36.441279

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,486394-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1963

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-8.0349733893863

> <r_i_glide_ligand_efficiency>
-0.321398935575452

> <r_i_glide_ligand_efficiency_sa>
-0.939776187657015

> <r_i_glide_ligand_efficiency_ln>
-1.90452948200658

> <r_i_glide_gscore>
-8.0349733893863

> <r_i_glide_evdw>
-29.4231700897217

> <r_i_glide_ecoul>
-5.17019557952881

> <r_i_glide_energy>
-34.5933656692505

> <r_i_glide_einternal>
9.31348419189453

> <r_i_glide_emodel>
-41.7248767942785

> <i_i_glide_confnum>
14

> <i_i_glide_posenum>
198

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
486394

> <s_rge_R1_s_m_title>
486394

> <s_rge_R1_s_m_entry_id>
17610

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.834

> <s_rge_R1_s_m_smiles>
[*]OC[C@@H](N)C(C)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
689

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
834

> <r_rge_R1_r_sd_MW>
103.1628

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
46.25

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.0335

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(C)[C@H](N)CO

> <i_rge_R1_i_sd_canvasUID>
775

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(C)[C@H](N)CO

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
deaefa13f902083298f48e7fa9ed5262bd5d99990a974f44af32aa9f

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-15.8707855265311

> <r_psp_MMGBSA_dG_Bind_Coulomb>
52.945015764828

> <r_psp_MMGBSA_dG_Bind_Covalent>
23.5369009570541

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.918665285443126

> <r_psp_MMGBSA_dG_Bind_Lipo>
-27.0520927660405

> <r_psp_MMGBSA_dG_Bind_Packing>
-0.371566460301658

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-52.3003372278954

> <r_psp_MMGBSA_dG_Bind_vdW>
-11.7100405086353

> <r_psp_Lig_Strain_Energy>
34.988174609856

> <r_psp_Lig_Strain_Coulomb>
1.02956569794948

> <r_psp_Lig_Strain_Covalent>
23.5371018251675

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.295146777733722

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.665269927953219

> <r_psp_Lig_Strain_vdW>
10.7916302369585

> <r_psp_Ligand_Energy>
12.7961508946894

> <r_psp_Ligand_Coulomb>
-3.27585616420243

> <r_psp_Ligand_Covalent>
23.7341433866131

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-4.0621790414728

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-17.1612086403008

> <r_psp_Ligand_vdW>
13.5612513540523

> <r_psp_Complex_Energy>
-34098.3256753656

> <r_psp_Complex_Coulomb>
-26409.2466543424

> <r_psp_Complex_Covalent>
4437.67757016508

> <r_psp_Complex_Hbond>
-551.016270368624

> <r_psp_Complex_Lipo>
-2181.63890414499

> <r_psp_Complex_Packing>
-56.2162088875106

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5276.01332623079

> <r_psp_Complex_vdW>
-4021.46398999607

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.8589601363346

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
51.9154500668374

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.918665285442898

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-27.3472395437693

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-0.371566460301707

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-51.6350672999406

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-22.5016707455984

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-0.634831421061244

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-0.952247131591867

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-3.76185177885081

> <r_i_glide_lipo>
-4.88517512286795

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.85009489475953

> <r_i_glide_erotb>
0.960110048298352

> <r_i_glide_esite>
-0.0131255786417618

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1814

> <s_rge_R1_s_st_Chirality_1>
4_S_5_6_2_15

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   343.468

> <r_qp_dipole>
     3.407

> <r_qp_SASA>
   662.485

> <r_qp_FOSA>
   365.489

> <r_qp_FISA>
   123.049

> <r_qp_PISA>
   173.946

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1188.598

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     4.250

> <r_qp_dip^2/V>
   0.0097669

> <r_qp_ACxDN^.5/SA>
   0.0128305

> <r_qp_glob>
   0.8191172

> <r_qp_QPpolrz>
    38.580

> <r_qp_QPlogPC16>
    12.263

> <r_qp_QPlogPoct>
    20.674

> <r_qp_QPlogPw>
    11.834

> <r_qp_QPlogPo/w>
     3.174

> <r_qp_QPlogS>
    -3.863

> <r_qp_CIQPlogS>
    -3.641

> <r_qp_QPlogHERG>
    -6.015

> <r_qp_QPPCaco>
   168.240

> <r_qp_QPlogBB>
    -0.683

> <r_qp_QPPMDCK>
    79.717

> <r_qp_QPlogKp>
    -4.565

> <r_qp_IP(eV)>
     8.412

> <r_qp_EA(eV)>
     0.530

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.452

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    85.372

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    81.522

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00128177152561654

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,486394
                    3D
 Structure written by MMmdl.
 54 56  0  0  1  0            999 V2000
    2.4732    4.3323   -2.7510 C   0  0  0  0  0  0
    2.6712    3.1670   -2.0026 C   0  0  0  0  0  0
    1.5958    2.3786   -1.4913 C   0  0  0  0  0  0
    0.2822    2.8090   -1.7754 C   0  0  0  0  0  0
    0.0817    3.9671   -2.5234 C   0  0  0  0  0  0
    1.1558    4.7115   -2.9972 C   0  0  0  0  0  0
    2.1959    1.2714   -0.7671 C   0  0  0  0  0  0
    3.5841    1.4043   -0.8902 C   0  0  0  0  0  0
    3.8348    2.5519   -1.6108 N   0  0  0  0  0  0
    4.6331    0.5734   -0.3249 C   0  0  0  0  0  0
    5.8697    0.7994   -0.8144 N   0  0  0  0  0  0
    4.3865   -0.2827    0.5267 O   0  0  0  0  0  0
    7.0951    0.1128   -0.4010 C   0  0  0  0  0  0
    8.2300    0.2211   -1.4485 C   0  0  0  0  0  0
    9.5394   -0.4707   -1.0201 C   0  0  0  0  0  0
    9.9993   -0.0309    0.3791 C   0  0  0  0  0  0
    8.8949   -0.2568    1.4240 C   0  0  0  0  0  0
    7.5743    0.4388    1.0391 C   0  0  0  0  0  0
    3.2991    4.9178   -3.1277 H   0  0  0  0  0  0
   -0.5823    2.2625   -1.4381 H   0  0  0  0  0  0
   -0.9253    4.2926   -2.7400 H   0  0  0  0  0  0
    0.9629    5.6051   -3.5727 H   0  0  0  0  0  0
    4.7751    2.8638   -1.8047 H   0  0  0  0  0  0
    5.9919    1.5558   -1.4709 H   0  0  0  0  0  0
    6.8526   -0.9531   -0.3823 H   0  0  0  0  0  0
    7.9015   -0.1911   -2.4039 H   0  0  0  0  0  0
    8.4523    1.2759   -1.6186 H   0  0  0  0  0  0
    9.3957   -1.5523   -1.0295 H   0  0  0  0  0  0
   10.3232   -0.2643   -1.7500 H   0  0  0  0  0  0
   10.8984   -0.5786    0.6642 H   0  0  0  0  0  0
   10.2770    1.0242    0.3603 H   0  0  0  0  0  0
    8.7180   -1.3277    1.5373 H   0  0  0  0  0  0
    9.2293    0.0984    2.3996 H   0  0  0  0  0  0
    7.7263    1.5160    1.1228 H   0  0  0  0  0  0
    6.8076    0.1712    1.7675 H   0  0  0  0  0  0
   -1.7291   -0.9667    1.6377 C   0  0  0  0  0  0
   -0.2291   -0.6518    1.4484 C   0  0  0  0  0  0
    0.2729    0.1905    2.6430 C   0  0  0  0  0  0
    0.0928    0.0170    0.0773 C   0  0  1  0  0  0
    1.5232    0.2748   -0.0881 N   0  0  0  0  0  0
   -0.5553   -0.7202   -1.1332 C   0  0  0  0  0  0
   -0.0091   -0.3984   -2.3992 O   0  0  0  0  0  0
   -2.3381   -0.0654    1.5582 H   0  0  0  0  0  0
   -1.9200   -1.4079    2.6167 H   0  0  0  0  0  0
   -2.0921   -1.6808    0.8986 H   0  0  0  0  0  0
    0.3065   -1.6024    1.4859 H   0  0  0  0  0  0
   -0.2021    1.1722    2.6648 H   0  0  0  0  0  0
    1.3514    0.3467    2.6042 H   0  0  0  0  0  0
    0.0594   -0.3009    3.5930 H   0  0  0  0  0  0
   -0.3675    0.9996    0.1499 H   0  0  0  0  0  0
    2.0699   -0.4804    0.3013 H   0  0  0  0  0  0
   -0.4744   -1.8001   -1.0043 H   0  0  0  0  0  0
   -1.6202   -0.4897   -1.1757 H   0  0  0  0  0  0
   -0.1616    0.5338   -2.5708 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 46  1  0  0  0
 38 47  1  0  0  0
 38 48  1  0  0  0
 38 49  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 50  1  0  0  0
 40 51  1  0  0  0
 41 42  1  0  0  0
 41 52  1  0  0  0
 41 53  1  0  0  0
 42 54  1  0  0  0
M  END
> <s_m_entry_id>
7529

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34106.9566962747

> <r_psp_Prime_Solv_GB>
-5187.98236576739

> <r_psp_Prime_Coulomb>
-26460.0940228577

> <r_psp_Prime_vdW>
-4057.51761579656

> <r_psp_Prime_Covalent>
4422.91134615184

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.39043904261

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.631064974693

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.485537539076

> <r_psp_Prime_Bond_SGB>
49973.1605517285

> <r_psp_Prime_Angle_Covalent>
2229.3012109162

> <r_psp_Prime_Angle_SGB>
-21644.5415351269

> <r_psp_Prime_Torsion_Covalent>
1725.12459769657

> <r_psp_Prime_NB14_LJ>
4239.39222205958

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25597.599352312

> <r_psp_Prime_NB14_SGB>
-15632.5791601599

> <r_psp_Prime_NBShort_LJ>
-7882.26300850592

> <r_psp_Prime_NBShort_Lipo>
-2177.39043904261

> <r_psp_Prime_NBShort_Elec>
-53074.4290517752

> <r_psp_Prime_NBShort_SGB>
18023.0623872416

> <r_psp_Prime_NBLong_LJ>
-414.646829350215

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.73567660551

> <r_psp_Prime_NBLong_SGB>
-1161.72318943751

> <r_psp_Prime_Self_SGB>
-34745.3614200133

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
453

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtOSF1bQ0BIXShbQ0hdKFtDSDNdKVtDSDNdKVtDSDJdW09IXSljKFtuSF0yKUMoPU8pW05IXVtDSF0zW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTM=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
39.13593

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,486394-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1962

> <i_i_glide_rotatable_bonds>
8

> <r_i_docking_score>
-9.14642195120084

> <r_i_glide_ligand_efficiency>
-0.365856878048034

> <r_i_glide_ligand_efficiency_sa>
-1.06977199991181

> <r_i_glide_ligand_efficiency_ln>
-2.16797609858228

> <r_i_glide_gscore>
-9.14642195120084

> <r_i_glide_evdw>
-39.8141098022461

> <r_i_glide_ecoul>
-2.19494962692261

> <r_i_glide_energy>
-42.0090594291687

> <r_i_glide_einternal>
6.60914611816406

> <r_i_glide_emodel>
-58.6085786335736

> <i_i_glide_confnum>
10

> <i_i_glide_posenum>
274

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
486394

> <s_rge_R1_s_m_title>
486394

> <s_rge_R1_s_m_entry_id>
17609

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.834

> <s_rge_R1_s_m_smiles>
[*]N[C@@H](C(C)C)CO

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
689

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
834

> <r_rge_R1_r_sd_MW>
103.1628

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
46.25

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.0335

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(C)[C@H](N)CO

> <i_rge_R1_i_sd_canvasUID>
775

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(C)[C@H](N)CO

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
f06ee4ccc534ccb608baec6b6dba535c9004f53803b291389dd04bf2

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-43.1075052530723

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.28533077139582

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.22958682620174

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.533459891511598

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.8277234872262

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
25.2853587038535

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.9759366328999

> <r_psp_Lig_Strain_Energy>
11.581204948355

> <r_psp_Lig_Strain_Coulomb>
1.30401444177143

> <r_psp_Lig_Strain_Covalent>
6.22978769431527

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.633261770523748

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.501105385826577

> <r_psp_Lig_Strain_vdW>
2.913035655918

> <r_psp_Ligand_Energy>
31.4018497121545

> <r_psp_Ligand_Coulomb>
3.10712185665232

> <r_psp_Ligand_Covalent>
26.2752335042295

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-3.03808321790575

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-6.71594410865507

> <r_psp_Ligand_vdW>
11.7735216778335

> <r_psp_Complex_Energy>
-34106.9566962747

> <r_psp_Complex_Coulomb>
-26460.0940228577

> <r_psp_Complex_Covalent>
4422.91134615184

> <r_psp_Complex_Hbond>
-550.631064974693

> <r_psp_Complex_Lipo>
-2177.39043904261

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.98236576739

> <r_psp_Complex_vdW>
-4057.51761579656

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-54.6887102013716

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.58934521320407

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.53345989151137

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.4609852577451

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
24.7842533180283

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.8889722888221

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.72430021012289

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.58645031518434

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.2177705726665

> <r_i_glide_lipo>
-5.47920421809528

> <r_i_glide_hbond>
-0.32

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.99238604466267

> <r_i_glide_erotb>
0.9651162457078

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
200

> <s_rge_R1_s_st_Chirality_1>
4_S_5_6_2_15

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   343.468

> <r_qp_dipole>
     4.015

> <r_qp_SASA>
   674.019

> <r_qp_FOSA>
   424.514

> <r_qp_FISA>
    89.368

> <r_qp_PISA>
   160.137

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1188.006

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0135663

> <r_qp_ACxDN^.5/SA>
   0.0107929

> <r_qp_glob>
   0.8048319

> <r_qp_QPpolrz>
    38.425

> <r_qp_QPlogPC16>
    11.707

> <r_qp_QPlogPoct>
    18.942

> <r_qp_QPlogPw>
    10.025

> <r_qp_QPlogPo/w>
     3.621

> <r_qp_QPlogS>
    -4.306

> <r_qp_CIQPlogS>
    -3.783

> <r_qp_QPlogHERG>
    -6.180

> <r_qp_QPPCaco>
   351.010

> <r_qp_QPlogBB>
    -0.380

> <r_qp_QPPMDCK>
   176.512

> <r_qp_QPlogKp>
    -3.993

> <r_qp_IP(eV)>
     7.400

> <r_qp_EA(eV)>
     0.263

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.560

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    93.706

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    79.420

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00172666627047075

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,486394
                    3D
 Structure written by MMmdl.
 54 56  0  0  1  0            999 V2000
    2.4427    4.3040    2.6711 C   0  0  0  0  0  0
    2.6413    3.1441    1.9142 C   0  0  0  0  0  0
    1.5661    2.3686    1.3845 C   0  0  0  0  0  0
    0.2526    2.8100    1.6484 C   0  0  0  0  0  0
    0.0514    3.9648    2.4015 C   0  0  0  0  0  0
    1.1250    4.6938    2.9004 C   0  0  0  0  0  0
    2.1654    1.2585    0.6659 C   0  0  0  0  0  0
    3.5540    1.3935    0.7804 C   0  0  0  0  0  0
    3.8049    2.5239    1.5286 N   0  0  0  0  0  0
    4.5992    0.5446    0.2317 C   0  0  0  0  0  0
    5.8614    0.9152    0.5306 N   0  0  0  0  0  0
    4.3297   -0.4478   -0.4476 O   0  0  0  0  0  0
    7.0797    0.2377    0.0822 C   0  0  0  0  0  0
    7.3820    0.3748   -1.4342 C   0  0  0  0  0  0
    8.6970   -0.3027   -1.8671 C   0  0  0  0  0  0
    9.8886    0.1227   -0.9939 C   0  0  0  0  0  0
    9.6052   -0.1302    0.4957 C   0  0  0  0  0  0
    8.3085    0.5566    0.9675 C   0  0  0  0  0  0
    3.2683    4.8791    3.0641 H   0  0  0  0  0  0
   -0.6097    2.2752    1.2863 H   0  0  0  0  0  0
   -0.9557    4.2999    2.6020 H   0  0  0  0  0  0
    0.9319    5.5844    3.4805 H   0  0  0  0  0  0
    4.7450    2.8241    1.7412 H   0  0  0  0  0  0
    5.9995    1.7830    1.0263 H   0  0  0  0  0  0
    6.9095   -0.8302    0.2426 H   0  0  0  0  0  0
    6.5617   -0.0332   -2.0262 H   0  0  0  0  0  0
    7.4525    1.4348   -1.6837 H   0  0  0  0  0  0
    8.5784   -1.3861   -1.8131 H   0  0  0  0  0  0
    8.9040   -0.0736   -2.9132 H   0  0  0  0  0  0
   10.7847   -0.4191   -1.2990 H   0  0  0  0  0  0
   10.1016    1.1809   -1.1535 H   0  0  0  0  0  0
    9.5285   -1.2044    0.6714 H   0  0  0  0  0  0
   10.4469    0.2152    1.0971 H   0  0  0  0  0  0
    8.4794    1.6344    0.9594 H   0  0  0  0  0  0
    8.1094    0.2760    2.0030 H   0  0  0  0  0  0
    0.4665   -2.2822   -1.3407 C   0  0  0  0  0  0
   -0.2860   -0.9329   -1.3163 C   0  0  0  0  0  0
   -0.0913   -0.1813   -2.6493 C   0  0  0  0  0  0
    0.0636   -0.0386   -0.0890 C   0  0  2  0  0  0
    1.4889    0.2639   -0.0098 N   0  0  0  0  0  0
   -0.4954   -0.5801    1.2506 C   0  0  0  0  0  0
   -1.8986   -0.4193    1.3010 O   0  0  0  0  0  0
    1.5452   -2.1420   -1.4217 H   0  0  0  0  0  0
    0.1523   -2.8906   -2.1895 H   0  0  0  0  0  0
    0.2762   -2.8692   -0.4428 H   0  0  0  0  0  0
   -1.3487   -1.1723   -1.2539 H   0  0  0  0  0  0
    0.9548    0.0805   -2.8138 H   0  0  0  0  0  0
   -0.6710    0.7423   -2.6719 H   0  0  0  0  0  0
   -0.4155   -0.7873   -3.4960 H   0  0  0  0  0  0
   -0.4046    0.9249   -0.2864 H   0  0  0  0  0  0
    2.0353   -0.4673   -0.4437 H   0  0  0  0  0  0
   -0.2509   -1.6304    1.4060 H   0  0  0  0  0  0
   -0.0989   -0.0224    2.0996 H   0  0  0  0  0  0
   -2.2131   -0.7484    2.1464 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 46  1  0  0  0
 38 47  1  0  0  0
 38 48  1  0  0  0
 38 49  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 50  1  0  0  0
 40 51  1  0  0  0
 41 42  1  0  0  0
 41 52  1  0  0  0
 41 53  1  0  0  0
 42 54  1  0  0  0
M  END
> <s_m_entry_id>
7503

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34107.9561678651

> <r_psp_Prime_Solv_GB>
-5186.32302682829

> <r_psp_Prime_Coulomb>
-26455.9755416838

> <r_psp_Prime_vdW>
-4057.47000191666

> <r_psp_Prime_Covalent>
4415.59529730033

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.39466754881

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.135693200387

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.194521842616

> <r_psp_Prime_Bond_SGB>
49987.2039749531

> <r_psp_Prime_Angle_Covalent>
2224.06735123608

> <r_psp_Prime_Angle_SGB>
-21649.7479229554

> <r_psp_Prime_Torsion_Covalent>
1724.33342422163

> <r_psp_Prime_NB14_LJ>
4240.31854743699

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25588.7964293997

> <r_psp_Prime_NB14_SGB>
-15636.3944198059

> <r_psp_Prime_NBShort_LJ>
-7883.24403079622

> <r_psp_Prime_NBShort_Lipo>
-2177.39466754881

> <r_psp_Prime_NBShort_Elec>
-53062.3565248535

> <r_psp_Prime_NBShort_SGB>
18032.8669487008

> <r_psp_Prime_NBLong_LJ>
-414.544518557434

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.58455377008

> <r_psp_Prime_NBLong_SGB>
-1164.32925864252

> <r_psp_Prime_Self_SGB>
-34755.9223490785

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
427

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtOSF1bQ0BASF0oW0NIXShbQ0gzXSlbQ0gzXSlbQ0gyXVtPSF0pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.848484

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,486394-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1961

> <i_i_glide_rotatable_bonds>
8

> <r_i_docking_score>
-7.90945837760177

> <r_i_glide_ligand_efficiency>
-0.316378335104071

> <r_i_glide_ligand_efficiency_sa>
-0.925095862837967

> <r_i_glide_ligand_efficiency_ln>
-1.87477866283226

> <r_i_glide_gscore>
-7.90945837760177

> <r_i_glide_evdw>
-39.6895065307617

> <r_i_glide_ecoul>
-1.2947598695755

> <r_i_glide_energy>
-40.9842664003372

> <r_i_glide_einternal>
2.75071692466736

> <r_i_glide_emodel>
-59.0853854947747

> <i_i_glide_confnum>
102

> <i_i_glide_posenum>
372

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
486394

> <s_rge_R1_s_m_title>
486394

> <s_rge_R1_s_m_entry_id>
17609

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.834

> <s_rge_R1_s_m_smiles>
[*]N[C@@H](C(C)C)CO

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
689

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
834

> <r_rge_R1_r_sd_MW>
103.1628

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
46.25

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.0335

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(C)[C@H](N)CO

> <i_rge_R1_i_sd_canvasUID>
775

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(C)[C@H](N)CO

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
64728f339320b8551eaac1a54e1bf6c85940af4b2e82b9335f2bbb56

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-45.2161986027713

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.21707737454926

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.57415486118043

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0380881172055751

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.1369379000726

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
29.3784648724377

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.7767149444703

> <r_psp_Lig_Strain_Energy>
4.90312002894777

> <r_psp_Lig_Strain_Coulomb>
0.694152563454423

> <r_psp_Lig_Strain_Covalent>
2.57435572929444

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0349355626248959

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.235532372351173

> <r_psp_Lig_Strain_vdW>
1.43401492647264

> <r_psp_Ligand_Energy>
32.5110714714264

> <r_psp_Ligand_Coulomb>
7.15734963377934

> <r_psp_Ligand_Covalent>
22.6146166177406

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.73309731125374

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.14971133813725

> <r_psp_Ligand_vdW>
13.6219138692974

> <r_psp_Complex_Energy>
-34107.9561678651

> <r_psp_Complex_Coulomb>
-26455.9755416838

> <r_psp_Complex_Covalent>
4415.59529730033

> <r_psp_Complex_Hbond>
-550.135693200387

> <r_psp_Complex_Lipo>
-2177.39466754881

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5186.32302682829

> <r_psp_Complex_vdW>
-4057.47000191666

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.1193186316668

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.91122993804311

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0380881172053478

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.1020023374426

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
29.1429325000881

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.2107298709475

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.80864794411085

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.71297191616628

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.7175940889855

> <r_i_glide_lipo>
-4.79526806899125

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.90061724734391

> <r_i_glide_erotb>
0.9651162457078

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1950

> <s_rge_R1_s_st_Chirality_1>
4_S_5_6_2_15

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   343.468

> <r_qp_dipole>
     4.719

> <r_qp_SASA>
   670.786

> <r_qp_FOSA>
   418.301

> <r_qp_FISA>
    92.049

> <r_qp_PISA>
   160.435

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1183.285

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0188214

> <r_qp_ACxDN^.5/SA>
   0.0108449

> <r_qp_glob>
   0.8065675

> <r_qp_QPpolrz>
    38.239

> <r_qp_QPlogPC16>
    11.681

> <r_qp_QPlogPoct>
    18.969

> <r_qp_QPlogPw>
    10.038

> <r_qp_QPlogPo/w>
     3.575

> <r_qp_QPlogS>
    -4.250

> <r_qp_CIQPlogS>
    -3.783

> <r_qp_QPlogHERG>
    -6.153

> <r_qp_QPPCaco>
   331.053

> <r_qp_QPlogBB>
    -0.403

> <r_qp_QPPMDCK>
   165.690

> <r_qp_QPlogKp>
    -4.041

> <r_qp_IP(eV)>
     7.375

> <r_qp_EA(eV)>
     0.183

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.548

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    92.977

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    79.763

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00175762960930225

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,486536
                    3D
 Structure written by MMmdl.
 52 55  0  0  1  0            999 V2000
   -3.3149   -1.5564    0.0581 C   0  0  0  0  0  0
   -2.2564   -0.6411    0.0661 C   0  0  0  0  0  0
   -0.8945   -1.0439   -0.0145 C   0  0  0  0  0  0
   -0.6082   -2.4172   -0.1088 C   0  0  0  0  0  0
   -1.6592   -3.3324   -0.1217 C   0  0  0  0  0  0
   -2.9822   -2.9076   -0.0393 C   0  0  0  0  0  0
   -0.0832    0.1451    0.0249 C   0  0  0  0  0  0
   -0.9639    1.2353    0.1050 C   0  0  0  0  0  0
   -2.2488    0.7308    0.1459 N   0  0  0  0  0  0
   -0.6632    2.6540    0.1950 C   0  0  0  0  0  0
   -1.7227    3.4766    0.0504 N   0  0  0  0  0  0
    0.4865    3.0593    0.3709 O   0  0  0  0  0  0
   -1.6852    4.9397    0.1023 C   0  0  0  0  0  0
   -2.9245    5.5983   -0.5511 C   0  0  0  0  0  0
   -2.9134    7.1384   -0.4877 C   0  0  0  0  0  0
   -2.6677    7.6594    0.9372 C   0  0  0  0  0  0
   -1.3697    7.0817    1.5237 C   0  0  0  0  0  0
   -1.3491    5.5407    1.4940 C   0  0  0  0  0  0
   -4.3459   -1.2405    0.1221 H   0  0  0  0  0  0
    0.4132   -2.7629   -0.1726 H   0  0  0  0  0  0
   -1.4436   -4.3883   -0.1964 H   0  0  0  0  0  0
   -3.7718   -3.6447   -0.0512 H   0  0  0  0  0  0
   -3.0551    1.3333    0.2212 H   0  0  0  0  0  0
   -2.6416    3.0647   -0.0120 H   0  0  0  0  0  0
   -0.8555    5.2413   -0.5426 H   0  0  0  0  0  0
   -3.0152    5.2821   -1.5914 H   0  0  0  0  0  0
   -3.8216    5.2508   -0.0357 H   0  0  0  0  0  0
   -2.1361    7.5212   -1.1511 H   0  0  0  0  0  0
   -3.8564    7.5319   -0.8692 H   0  0  0  0  0  0
   -2.6211    8.7490    0.9323 H   0  0  0  0  0  0
   -3.5105    7.3920    1.5767 H   0  0  0  0  0  0
   -0.5176    7.4634    0.9589 H   0  0  0  0  0  0
   -1.2355    7.4342    2.5471 H   0  0  0  0  0  0
   -2.0818    5.1811    2.2180 H   0  0  0  0  0  0
   -0.3730    5.1942    1.8357 H   0  0  0  0  0  0
    2.3065   -1.6304   -2.2559 O   0  0  0  0  0  0
    1.8983   -0.2925   -2.4678 C   0  0  0  0  0  0
    2.0532    0.5734   -1.1976 C   0  0  2  0  0  0
    3.5014    0.7863   -0.7405 C   0  0  0  0  0  0
    3.3326    1.1247    0.7331 C   0  0  0  0  0  0
    2.1260    0.2852    1.1598 C   0  0  0  0  0  0
    1.2864    0.1518   -0.0264 N   0  0  0  0  0  0
    1.6800    1.5418   -1.5352 H   0  0  0  0  0  0
    2.1813   -2.1206   -3.0715 H   0  0  0  0  0  0
    2.4954    0.1221   -3.2808 H   0  0  0  0  0  0
    0.8629   -0.2882   -2.8106 H   0  0  0  0  0  0
    4.1227   -0.0966   -0.8991 H   0  0  0  0  0  0
    3.9649    1.6306   -1.2523 H   0  0  0  0  0  0
    4.2229    0.8802    1.3131 H   0  0  0  0  0  0
    3.1331    2.1871    0.8843 H   0  0  0  0  0  0
    2.4365   -0.6887    1.5401 H   0  0  0  0  0  0
    1.5871    0.8338    1.9341 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 45  1  0  0  0
 37 46  1  0  0  0
 38 42  1  0  0  0
 38 39  1  0  0  0
 38 43  1  0  0  0
 39 40  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
 41 42  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
M  END
> <s_m_entry_id>
7326

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34111.7970665937

> <r_psp_Prime_Solv_GB>
-5189.65963155845

> <r_psp_Prime_Coulomb>
-26465.5983300466

> <r_psp_Prime_vdW>
-4051.36008291025

> <r_psp_Prime_Covalent>
4418.03933913107

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.8543402412

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.111486980753

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
469.209109020282

> <r_psp_Prime_Bond_SGB>
49980.813214281

> <r_psp_Prime_Angle_Covalent>
2228.20770421341

> <r_psp_Prime_Angle_SGB>
-21651.274633382

> <r_psp_Prime_Torsion_Covalent>
1720.62252589738

> <r_psp_Prime_NB14_LJ>
4240.16247318655

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25570.9388474211

> <r_psp_Prime_NB14_SGB>
-15627.1851833115

> <r_psp_Prime_NBShort_LJ>
-7876.97610296103

> <r_psp_Prime_NBShort_Lipo>
-2176.8543402412

> <r_psp_Prime_NBShort_Elec>
-53054.1526494059

> <r_psp_Prime_NBShort_SGB>
18024.1945050513

> <r_psp_Prime_NBLong_LJ>
-414.546453135761

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.61547193826

> <r_psp_Prime_NBLong_SGB>
-1165.82696009651

> <r_psp_Prime_Self_SGB>
-34750.3805741008

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
250

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W09IXVtDSDJdW0NAQEhdMVtDSDJdW0NIMl1bQ0gyXU4xYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0053

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0053

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
27.881401

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,486536-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
621

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-6.5059507107757

> <r_i_glide_ligand_efficiency>
-0.260238028431028

> <r_i_glide_ligand_efficiency_sa>
-0.760940610473412

> <r_i_glide_ligand_efficiency_ln>
-1.54210528606372

> <r_i_glide_gscore>
-6.5059507107757

> <r_i_glide_evdw>
-28.7069530487061

> <r_i_glide_ecoul>
-1.40514838695526

> <r_i_glide_energy>
-30.1121014356613

> <r_i_glide_einternal>
2.5308825969696

> <r_i_glide_emodel>
-42.6168388084494

> <i_i_glide_confnum>
235

> <i_i_glide_posenum>
241

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
486536

> <s_rge_R1_s_m_title>
486536

> <s_rge_R1_s_m_entry_id>
16442

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.249

> <s_rge_R1_s_m_smiles>
[*]N1CCCC1CO

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
176

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
249

> <r_rge_R1_r_sd_MW>
101.1469

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
32.26

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.2655

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCC1CCCN1

> <i_rge_R1_i_sd_canvasUID>
194

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCC1CCCN1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
cd7af28d6879cf28ee1183c5a3b6df4cedb9596e9da588f16196857e

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-37.5868408856404

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-0.409228505257488

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.37607835032941

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0138818975718777

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.9275177560926

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
23.8414381526563

> <r_psp_MMGBSA_dG_Bind_vdW>
-41.4537292296209

> <r_psp_Lig_Strain_Energy>
11.5349652803105

> <r_psp_Lig_Strain_Coulomb>
4.4156253996911

> <r_psp_Lig_Strain_Covalent>
4.37627921844233

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.700974526984651

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-2.46707451450041

> <r_psp_Lig_Strain_vdW>
4.50916064969284

> <r_psp_Ligand_Energy>
21.0408150257236

> <r_psp_Ligand_Coulomb>
-6.27328759831909

> <r_psp_Ligand_Covalent>
23.25673495933

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.40219014763088

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-6.94928934852024

> <r_psp_Ligand_vdW>
13.4088471608639

> <r_psp_Complex_Energy>
-34111.7970665937

> <r_psp_Complex_Coulomb>
-26465.5983300466

> <r_psp_Complex_Covalent>
4418.03933913107

> <r_psp_Complex_Hbond>
-550.111486980753

> <r_psp_Complex_Lipo>
-2176.8543402412

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.65963155845

> <r_psp_Complex_vdW>
-4051.36008291025

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.1218061659019

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.82485390498914

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0138818975716504

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.6284922830723

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
26.3085126671585

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-45.9628898793185

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.50347363542562

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.25521045313843

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.90920767662429

> <r_i_glide_lipo>
-3.44582434988589

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.22671267492577

> <r_i_glide_erotb>
0.812706224514551

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2437

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   341.452

> <r_qp_dipole>
     6.374

> <r_qp_SASA>
   622.510

> <r_qp_FOSA>
   410.491

> <r_qp_FISA>
    57.392

> <r_qp_PISA>
   154.628

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1138.237

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.200

> <r_qp_dip^2/V>
   0.0356990

> <r_qp_ACxDN^.5/SA>
   0.0144683

> <r_qp_glob>
   0.8469161

> <r_qp_QPpolrz>
    38.307

> <r_qp_QPlogPC16>
    10.979

> <r_qp_QPlogPoct>
    19.825

> <r_qp_QPlogPw>
    11.293

> <r_qp_QPlogPo/w>
     3.188

> <r_qp_QPlogS>
    -3.662

> <r_qp_CIQPlogS>
    -3.444

> <r_qp_QPlogHERG>
    -5.473

> <r_qp_QPPCaco>
   705.596

> <r_qp_QPlogBB>
     0.187

> <r_qp_QPPMDCK>
   375.436

> <r_qp_QPlogKp>
    -3.711

> <r_qp_IP(eV)>
     7.995

> <r_qp_EA(eV)>
     0.376

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.435

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    96.593

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    71.886

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0144693423329517

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,486536
                    3D
 Structure written by MMmdl.
 52 55  0  0  1  0            999 V2000
   -3.4137   -1.4694   -0.0494 C   0  0  0  0  0  0
   -2.2616   -0.6767   -0.0007 C   0  0  0  0  0  0
   -0.9496   -1.2294    0.0117 C   0  0  0  0  0  0
   -0.8161   -2.6292   -0.0285 C   0  0  0  0  0  0
   -1.9609   -3.4223   -0.0791 C   0  0  0  0  0  0
   -3.2301   -2.8513   -0.0891 C   0  0  0  0  0  0
   -0.0133   -0.1322    0.0715 C   0  0  0  0  0  0
   -0.7785    1.0474    0.0669 C   0  0  0  0  0  0
   -2.1077    0.6881    0.0455 N   0  0  0  0  0  0
   -0.3842    2.4429    0.1302 C   0  0  0  0  0  0
    0.9361    2.6652   -0.0054 N   0  0  0  0  0  0
   -1.2164    3.3418    0.2708 O   0  0  0  0  0  0
    1.6107    3.9621    0.0154 C   0  0  0  0  0  0
    1.5747    4.7031    1.3790 C   0  0  0  0  0  0
    2.3498    6.0355    1.3777 C   0  0  0  0  0  0
    3.7817    5.8762    0.8424 C   0  0  0  0  0  0
    3.7850    5.2431   -0.5582 C   0  0  0  0  0  0
    3.0328    3.8986   -0.5928 C   0  0  0  0  0  0
   -4.4047   -1.0399   -0.0564 H   0  0  0  0  0  0
    0.1598   -3.0916   -0.0198 H   0  0  0  0  0  0
   -1.8620   -4.4975   -0.1100 H   0  0  0  0  0  0
   -4.0959   -3.4962   -0.1278 H   0  0  0  0  0  0
   -2.8431    1.3805    0.0553 H   0  0  0  0  0  0
    1.5436    1.8584   -0.0238 H   0  0  0  0  0  0
    1.0527    4.6031   -0.6718 H   0  0  0  0  0  0
    0.5453    4.8928    1.6853 H   0  0  0  0  0  0
    2.0165    4.0588    2.1408 H   0  0  0  0  0  0
    1.8144    6.7630    0.7656 H   0  0  0  0  0  0
    2.3751    6.4497    2.3862 H   0  0  0  0  0  0
    4.2778    6.8470    0.8127 H   0  0  0  0  0  0
    4.3625    5.2562    1.5271 H   0  0  0  0  0  0
    3.3253    5.9325   -1.2681 H   0  0  0  0  0  0
    4.8116    5.1000   -0.8975 H   0  0  0  0  0  0
    3.6228    3.1730   -0.0300 H   0  0  0  0  0  0
    2.9874    3.5377   -1.6214 H   0  0  0  0  0  0
    2.6028   -0.5689   -3.4152 O   0  0  0  0  0  0
    1.9406    0.0657   -2.3399 C   0  0  0  0  0  0
    2.1062   -0.7434   -1.0326 C   0  0  1  0  0  0
    3.5626   -0.8522   -0.5633 C   0  0  0  0  0  0
    3.4616   -1.1004    0.9387 C   0  0  0  0  0  0
    1.9974   -0.8180    1.2869 C   0  0  0  0  0  0
    1.3555   -0.2382    0.1132 N   0  0  0  0  0  0
    1.7540   -1.7442   -1.2909 H   0  0  0  0  0  0
    2.1451   -1.3892   -3.6138 H   0  0  0  0  0  0
    2.3410    1.0738   -2.2272 H   0  0  0  0  0  0
    0.8875    0.1571   -2.6087 H   0  0  0  0  0  0
    4.0585   -1.7037   -1.0318 H   0  0  0  0  0  0
    4.1387    0.0451   -0.7966 H   0  0  0  0  0  0
    3.7215   -2.1321    1.1802 H   0  0  0  0  0  0
    4.1380   -0.4400    1.4829 H   0  0  0  0  0  0
    1.4983   -1.7386    1.5934 H   0  0  0  0  0  0
    1.9119   -0.1294    2.1284 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 45  1  0  0  0
 37 46  1  0  0  0
 38 42  1  0  0  0
 38 39  1  0  0  0
 38 43  1  0  0  0
 39 40  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
 41 42  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
M  END
> <s_m_entry_id>
7193

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34112.1695529947

> <r_psp_Prime_Solv_GB>
-5190.00537505139

> <r_psp_Prime_Coulomb>
-26465.2479457605

> <r_psp_Prime_vdW>
-4052.39915647134

> <r_psp_Prime_Covalent>
4419.09475433951

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.23481785732

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.124478206127

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
469.036699557779

> <r_psp_Prime_Bond_SGB>
49981.8573331876

> <r_psp_Prime_Angle_Covalent>
2227.41347146369

> <r_psp_Prime_Angle_SGB>
-21651.8396454604

> <r_psp_Prime_Torsion_Covalent>
1722.64458331803

> <r_psp_Prime_NB14_LJ>
4238.9936061004

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25571.103961698

> <r_psp_Prime_NB14_SGB>
-15626.7850539396

> <r_psp_Prime_NBShort_LJ>
-7876.49304736896

> <r_psp_Prime_NBShort_Lipo>
-2177.23481785732

> <r_psp_Prime_NBShort_Elec>
-53054.4247520111

> <r_psp_Prime_NBShort_SGB>
18023.7692366459

> <r_psp_Prime_NBLong_LJ>
-414.899715202786

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.07284455269

> <r_psp_Prime_NBLong_SGB>
-1165.75606832827

> <r_psp_Prime_Self_SGB>
-34751.2511771566

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
117

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W09IXVtDSDJdW0NASF0xW0NIMl1bQ0gyXVtDSDJdTjFjKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0053

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0053

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
25.321265

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,486536-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
620

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-7.66745348640517

> <r_i_glide_ligand_efficiency>
-0.306698139456207

> <r_i_glide_ligand_efficiency_sa>
-0.896790799084612

> <r_i_glide_ligand_efficiency_ln>
-1.8174162513173

> <r_i_glide_gscore>
-7.66745348640517

> <r_i_glide_evdw>
-38.7411842346191

> <r_i_glide_ecoul>
-0.730028808116913

> <r_i_glide_energy>
-39.4712130427361

> <r_i_glide_einternal>
1.87078583240509

> <r_i_glide_emodel>
-55.5219169974326

> <i_i_glide_confnum>
170

> <i_i_glide_posenum>
283

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
486536

> <s_rge_R1_s_m_title>
486536

> <s_rge_R1_s_m_entry_id>
16442

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.249

> <s_rge_R1_s_m_smiles>
[*]N1CCCC1CO

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
176

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
249

> <r_rge_R1_r_sd_MW>
101.1469

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
32.26

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.2655

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCC1CCCN1

> <i_rge_R1_i_sd_canvasUID>
194

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCC1CCCN1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
5c73228c408ca99e80d33cf1ecb0c97f29c59a2055f664d01d010ded

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-39.3909243969683

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-2.73816184355746

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.94587906984543

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0268731229457444

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.467193647934

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
25.8795841231404

> <r_psp_MMGBSA_dG_Bind_vdW>
-40.9841589754251

> <r_psp_Lig_Strain_Energy>
10.1124009419134

> <r_psp_Lig_Strain_Coulomb>
1.86806043711449

> <r_psp_Lig_Strain_Covalent>
2.94607993795909

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.497295380238208

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.724723762605464

> <r_psp_Lig_Strain_vdW>
5.52568894920706

> <r_psp_Ligand_Energy>
22.4724121360408

> <r_psp_Ligand_Coulomb>
-3.5939699739379

> <r_psp_Ligand_Covalent>
25.7423494482525

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.24299187190498

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.33317881194148

> <r_psp_Ligand_vdW>
11.9002033455726

> <r_psp_Complex_Energy>
-34112.1695529947

> <r_psp_Complex_Coulomb>
-26465.2479457605

> <r_psp_Complex_Covalent>
4419.09475433951

> <r_psp_Complex_Hbond>
-550.124478206127

> <r_psp_Complex_Lipo>
-2177.23481785732

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.00537505139

> <r_psp_Complex_vdW>
-4052.39915647134

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.5033253388319

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.60622228071225

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.026873122945517

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.964489028167

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
26.6043078857483

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.5098479246367

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.57563697587873

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.3634554638181

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.33682953282914

> <r_i_glide_lipo>
-4.30781795424905

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.12577822372217

> <r_i_glide_erotb>
0.812706224514551

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2161

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   341.452

> <r_qp_dipole>
     3.186

> <r_qp_SASA>
   607.341

> <r_qp_FOSA>
   338.976

> <r_qp_FISA>
   109.479

> <r_qp_PISA>
   158.886

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1120.485

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.200

> <r_qp_dip^2/V>
   0.0090608

> <r_qp_ACxDN^.5/SA>
   0.0148297

> <r_qp_glob>
   0.8590204

> <r_qp_QPpolrz>
    37.637

> <r_qp_QPlogPC16>
    11.234

> <r_qp_QPlogPoct>
    19.528

> <r_qp_QPlogPw>
    11.640

> <r_qp_QPlogPo/w>
     2.732

> <r_qp_QPlogS>
    -3.410

> <r_qp_CIQPlogS>
    -3.444

> <r_qp_QPlogHERG>
    -5.297

> <r_qp_QPPCaco>
   226.261

> <r_qp_QPlogBB>
    -0.268

> <r_qp_QPPMDCK>
   109.809

> <r_qp_QPlogKp>
    -4.656

> <r_qp_IP(eV)>
     8.517

> <r_qp_EA(eV)>
     0.574

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.399

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    85.086

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    73.353

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00292965929293091

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,486652
                    3D
 Structure written by MMmdl.
 50 53  0  0  1  0            999 V2000
   -3.5012   -1.3230    0.2264 C   0  0  0  0  0  0
   -2.3311   -0.5623    0.1257 C   0  0  0  0  0  0
   -1.0341   -1.1525    0.1206 C   0  0  0  0  0  0
   -0.9321   -2.5513    0.2133 C   0  0  0  0  0  0
   -2.0965   -3.3108    0.3145 C   0  0  0  0  0  0
   -3.3508   -2.7066    0.3218 C   0  0  0  0  0  0
   -0.0865   -0.0743    0.0028 C   0  0  0  0  0  0
   -0.8064    1.1213   -0.0448 C   0  0  0  0  0  0
   -2.1444    0.7981    0.0124 N   0  0  0  0  0  0
   -0.3514    2.4871   -0.1797 C   0  0  0  0  0  0
    0.9801    2.6492   -0.0622 N   0  0  0  0  0  0
   -1.1430    3.4154   -0.3583 O   0  0  0  0  0  0
    1.7081    3.9155   -0.1505 C   0  0  0  0  0  0
    3.1205    3.8406    0.4790 C   0  0  0  0  0  0
    3.9163    5.1563    0.3764 C   0  0  0  0  0  0
    3.9539    5.7022   -1.0601 C   0  0  0  0  0  0
    2.5356    5.8751   -1.6269 C   0  0  0  0  0  0
    1.7136    4.5730   -1.5565 C   0  0  0  0  0  0
   -4.4810   -0.8687    0.2299 H   0  0  0  0  0  0
    0.0316   -3.0382    0.2054 H   0  0  0  0  0  0
   -2.0252   -4.3861    0.3872 H   0  0  0  0  0  0
   -4.2316   -3.3270    0.4008 H   0  0  0  0  0  0
   -2.8625    1.5075   -0.0205 H   0  0  0  0  0  0
    1.5495    1.8163   -0.0118 H   0  0  0  0  0  0
    1.1690    4.6175    0.4908 H   0  0  0  0  0  0
    3.0523    3.5407    1.5259 H   0  0  0  0  0  0
    3.6929    3.0668   -0.0342 H   0  0  0  0  0  0
    3.4678    5.9017    1.0350 H   0  0  0  0  0  0
    4.9327    5.0033    0.7415 H   0  0  0  0  0  0
    4.4815    6.6564   -1.0815 H   0  0  0  0  0  0
    4.5235    5.0230   -1.6964 H   0  0  0  0  0  0
    2.0177    6.6579   -1.0705 H   0  0  0  0  0  0
    2.5889    6.2234   -2.6591 H   0  0  0  0  0  0
    2.1397    3.8681   -2.2723 H   0  0  0  0  0  0
    0.6948    4.7795   -1.8865 H   0  0  0  0  0  0
    1.2787   -0.1876   -0.0567 O   0  0  0  0  0  0
    1.8710   -0.8654    1.0477 C   0  0  0  0  0  0
    3.1547   -0.1164    1.4363 C   0  0  0  0  0  0
    4.0799   -0.7633    2.4738 C   0  0  0  0  0  0
    5.2476   -0.1573    1.6750 C   0  0  0  0  0  0
    4.3248   -0.1298    0.4444 C   0  0  0  0  0  0
    1.2146   -0.9236    1.9198 H   0  0  0  0  0  0
    2.1014   -1.8898    0.7524 H   0  0  0  0  0  0
    2.8707    0.8998    1.7219 H   0  0  0  0  0  0
    3.9754   -0.4088    3.4998 H   0  0  0  0  0  0
    4.1013   -1.8549    2.4418 H   0  0  0  0  0  0
    5.5445    0.8357    2.0201 H   0  0  0  0  0  0
    6.1342   -0.7862    1.5852 H   0  0  0  0  0  0
    4.4107   -1.0498   -0.1380 H   0  0  0  0  0  0
    4.4214    0.7438   -0.2006 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 42  1  0  0  0
 37 43  1  0  0  0
 38 41  1  0  0  0
 38 39  1  0  0  0
 38 44  1  0  0  0
 39 40  1  0  0  0
 39 45  1  0  0  0
 39 46  1  0  0  0
 40 41  1  0  0  0
 40 47  1  0  0  0
 40 48  1  0  0  0
 41 49  1  0  0  0
 41 50  1  0  0  0
M  END
> <s_m_entry_id>
7834

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34085.820839946

> <r_psp_Prime_Solv_GB>
-5197.14760273106

> <r_psp_Prime_Coulomb>
-26458.2967493671

> <r_psp_Prime_vdW>
-4045.89278279069

> <r_psp_Prime_Covalent>
4446.49285187611

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2184.42331351001

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.300709435652

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.128572682649

> <r_psp_Prime_Bond_SGB>
49955.2712025003

> <r_psp_Prime_Angle_Covalent>
2237.79559818407

> <r_psp_Prime_Angle_SGB>
-21642.4019242714

> <r_psp_Prime_Torsion_Covalent>
1741.56868100938

> <r_psp_Prime_NB14_LJ>
4236.53854218116

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25569.5402566293

> <r_psp_Prime_NB14_SGB>
-15624.53598542

> <r_psp_Prime_NBShort_LJ>
-7867.41631989979

> <r_psp_Prime_NBShort_Lipo>
-2184.42331351001

> <r_psp_Prime_NBShort_Elec>
-53045.5213578924

> <r_psp_Prime_NBShort_SGB>
18012.5394496361

> <r_psp_Prime_NBLong_LJ>
-415.015005072055

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.68435189597

> <r_psp_Prime_NBLong_SGB>
-1168.38455409619

> <r_psp_Prime_Self_SGB>
-34729.6357910799

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
758

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIMl0xW0NIMl1bQ0gyXVtDSF0xW0NIMl1PYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
41.867608

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,486652-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1562

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-7.67850858594995

> <r_i_glide_ligand_efficiency>
-0.319937857747914

> <r_i_glide_ligand_efficiency_sa>
-0.922860474746371

> <r_i_glide_ligand_efficiency_ln>
-1.8378194484178

> <r_i_glide_gscore>
-7.67850858594995

> <r_i_glide_evdw>
-37.1648788452148

> <r_i_glide_ecoul>
-0.802052319049835

> <r_i_glide_energy>
-37.9669311642647

> <r_i_glide_einternal>
10.228723526001

> <r_i_glide_emodel>
-45.2494051643902

> <i_i_glide_confnum>
136

> <i_i_glide_posenum>
340

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
486652

> <s_rge_R1_s_m_title>
486652

> <s_rge_R1_s_m_entry_id>
17284

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.664

> <s_rge_R1_s_m_smiles>
[*]OCC1CCC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
536

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
664

> <r_rge_R1_r_sd_MW>
86.1323

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.9184

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCC1CCC1

> <i_rge_R1_i_sd_canvasUID>
605

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCC1CCC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
c737e7fb62dddd76f4ac07f65af264a1370ccd0e2f5fa16b0c219177

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-16.5679205080596

> <r_psp_MMGBSA_dG_Bind_Coulomb>
7.45243544890764

> <r_psp_MMGBSA_dG_Bind_Covalent>
25.1546838995118

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.203104352471087

> <r_psp_MMGBSA_dG_Bind_Lipo>
-29.3805746548192

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
14.5684016930581

> <r_psp_MMGBSA_dG_Bind_vdW>
-34.15976254215

> <r_psp_Lig_Strain_Energy>
33.3044465107489

> <r_psp_Lig_Strain_Coulomb>
6.38434700284939

> <r_psp_Lig_Strain_Covalent>
25.1548847676266

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.258330639584654

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.58608800862352

> <r_psp_Lig_Strain_vdW>
3.0929721093118

> <r_psp_Ligand_Energy>
25.9981212958759

> <r_psp_Ligand_Coulomb>
-6.83337087302151

> <r_psp_Ligand_Covalent>
30.9316421551839

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-4.51810651771127

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-5.16422406152444

> <r_psp_Ligand_vdW>
11.5821805929492

> <r_psp_Complex_Energy>
-34085.820839946

> <r_psp_Complex_Coulomb>
-26458.2967493671

> <r_psp_Complex_Covalent>
4446.49285187611

> <r_psp_Complex_Hbond>
-550.300709435652

> <r_psp_Complex_Lipo>
-2184.42331351001

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5197.14760273106

> <r_psp_Complex_vdW>
-4045.89278279069

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.872367018761

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
1.06808844601983

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.00020086811400688

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.203104352470859

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-29.6389052943987

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
16.1544897016829

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-37.2527346514667

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-0.690330021169151

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.03549503175373

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-3.96546362991208

> <r_i_glide_lipo>
-4.57436148690807

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.05841377566896

> <r_i_glide_erotb>
1.05602285696832

> <r_i_glide_esite>
-0.123204390223026

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2150

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   326.438

> <r_qp_dipole>
     4.061

> <r_qp_SASA>
   609.986

> <r_qp_FOSA>
   373.443

> <r_qp_FISA>
    63.192

> <r_qp_PISA>
   173.351

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1099.543

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0149988

> <r_qp_ACxDN^.5/SA>
   0.0075349

> <r_qp_glob>
   0.8446041

> <r_qp_QPpolrz>
    36.295

> <r_qp_QPlogPC16>
    10.560

> <r_qp_QPlogPoct>
    16.335

> <r_qp_QPlogPw>
     7.824

> <r_qp_QPlogPo/w>
     4.386

> <r_qp_QPlogS>
    -5.211

> <r_qp_CIQPlogS>
    -4.682

> <r_qp_QPlogHERG>
    -4.873

> <r_qp_QPPCaco>
  2492.576

> <r_qp_QPlogBB>
    -0.328

> <r_qp_QPPMDCK>
  1327.639

> <r_qp_QPlogKp>
    -1.593

> <r_qp_IP(eV)>
     8.356

> <r_qp_EA(eV)>
     0.501

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.685

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    56.638

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0512450546008294

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,487115
                    3D
 Structure written by MMmdl.
 49 51  0  0  1  0            999 V2000
   -3.2744   -1.3522   -0.5118 C   0  0  0  0  0  0
   -2.1199   -0.5637   -0.4522 C   0  0  0  0  0  0
   -0.8530   -1.0868   -0.0630 C   0  0  0  0  0  0
   -0.7737   -2.4464    0.2913 C   0  0  0  0  0  0
   -1.9220   -3.2338    0.2341 C   0  0  0  0  0  0
   -3.1429   -2.6959   -0.1620 C   0  0  0  0  0  0
    0.0882    0.0086   -0.1317 C   0  0  0  0  0  0
   -0.6139    1.1507   -0.5276 C   0  0  0  0  0  0
   -1.9298    0.7750   -0.7124 N   0  0  0  0  0  0
   -0.1314    2.5098   -0.6919 C   0  0  0  0  0  0
   -1.0025    3.3618   -1.2709 N   0  0  0  0  0  0
    0.9947    2.8401   -0.3156 O   0  0  0  0  0  0
   -0.7529    4.7739   -1.5692 C   0  0  0  0  0  0
    0.3018    5.0328   -2.6788 C   0  0  0  0  0  0
    0.4985    6.5251   -3.0114 C   0  0  0  0  0  0
   -0.8317    7.2409   -3.2944 C   0  0  0  0  0  0
   -1.8161    7.0662   -2.1274 C   0  0  0  0  0  0
   -2.0554    5.5830   -1.7826 C   0  0  0  0  0  0
   -4.2300   -0.9469   -0.8101 H   0  0  0  0  0  0
    0.1632   -2.8839    0.6027 H   0  0  0  0  0  0
   -1.8640   -4.2788    0.5018 H   0  0  0  0  0  0
   -4.0125   -3.3359   -0.1952 H   0  0  0  0  0  0
   -2.6364    1.4378   -0.9961 H   0  0  0  0  0  0
   -1.8667    2.9855   -1.6312 H   0  0  0  0  0  0
   -0.3212    5.2033   -0.6613 H   0  0  0  0  0  0
    1.2648    4.6036   -2.3992 H   0  0  0  0  0  0
   -0.0165    4.5255   -3.5909 H   0  0  0  0  0  0
    1.0023    7.0164   -2.1773 H   0  0  0  0  0  0
    1.1643    6.6280   -3.8691 H   0  0  0  0  0  0
   -0.6524    8.3017   -3.4742 H   0  0  0  0  0  0
   -1.2735    6.8458   -4.2105 H   0  0  0  0  0  0
   -1.4292    7.5835   -1.2481 H   0  0  0  0  0  0
   -2.7648    7.5479   -2.3680 H   0  0  0  0  0  0
   -2.6162    5.1374   -2.6060 H   0  0  0  0  0  0
   -2.6888    5.5182   -0.8966 H   0  0  0  0  0  0
    1.4380   -0.0671    0.1820 N   0  0  0  0  0  0
    2.2933   -0.9683   -0.3430 C   0  0  0  0  0  0
    1.9736   -1.8321   -1.1644 O   0  0  0  0  0  0
    3.7478   -0.8444    0.1400 C   0  0  0  0  0  0
    4.7389   -1.8143   -0.5412 C   0  0  0  0  0  0
    6.1708   -1.6692   -0.0079 C   0  0  0  0  0  0
    1.8251    0.7012    0.7110 H   0  0  0  0  0  0
    4.0770    0.1834   -0.0224 H   0  0  0  0  0  0
    3.7574   -1.0157    1.2175 H   0  0  0  0  0  0
    4.4150   -2.8459   -0.3928 H   0  0  0  0  0  0
    4.7463   -1.6417   -1.6188 H   0  0  0  0  0  0
    6.8445   -2.3648   -0.5089 H   0  0  0  0  0  0
    6.2177   -1.8767    1.0616 H   0  0  0  0  0  0
    6.5545   -0.6617   -0.1717 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 37 38  2  0  0  0
 37 39  1  0  0  0
 39 40  1  0  0  0
 39 43  1  0  0  0
 39 44  1  0  0  0
 40 41  1  0  0  0
 40 45  1  0  0  0
 40 46  1  0  0  0
 41 47  1  0  0  0
 41 48  1  0  0  0
 41 49  1  0  0  0
M  END
> <s_m_entry_id>
7767

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34126.7663142111

> <r_psp_Prime_Solv_GB>
-5191.33088907388

> <r_psp_Prime_Coulomb>
-26476.9224754287

> <r_psp_Prime_vdW>
-4056.09612945258

> <r_psp_Prime_Covalent>
4417.71078961466

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.77637206138

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.098703821638

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.326131820451

> <r_psp_Prime_Bond_SGB>
49976.1263631653

> <r_psp_Prime_Angle_Covalent>
2225.97572302569

> <r_psp_Prime_Angle_SGB>
-21655.0285046315

> <r_psp_Prime_Torsion_Covalent>
1724.40893476852

> <r_psp_Prime_NB14_LJ>
4241.18046270162

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25574.3867499047

> <r_psp_Prime_NB14_SGB>
-15625.3502549683

> <r_psp_Prime_NBShort_LJ>
-7882.81132482603

> <r_psp_Prime_NBShort_Lipo>
-2173.77637206138

> <r_psp_Prime_NBShort_Elec>
-53072.5996152594

> <r_psp_Prime_NBShort_SGB>
18022.9787227239

> <r_psp_Prime_NBLong_LJ>
-414.465267328161

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1021.2903899259

> <r_psp_Prime_NBLong_SGB>
-1166.08795886424

> <r_psp_Prime_Self_SGB>
-34743.969256499

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
691

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtOSF1DKD1PKVtDSDJdW0NIMl1bQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF0zW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTM=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.461944

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,487115-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2284

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.77538954807709

> <r_i_glide_ligand_efficiency>
-0.323974564503212

> <r_i_glide_ligand_efficiency_sa>
-0.934504351900606

> <r_i_glide_ligand_efficiency_ln>
-1.8610075082325

> <r_i_glide_gscore>
-7.77538954807709

> <r_i_glide_evdw>
-42.3694038391113

> <r_i_glide_ecoul>
-1.14611375331879

> <r_i_glide_energy>
-43.5155175924301

> <r_i_glide_einternal>
5.3425145149231

> <r_i_glide_emodel>
-59.9896096975823

> <i_i_glide_confnum>
96

> <i_i_glide_posenum>
216

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
487115

> <s_rge_R1_s_m_title>
487115

> <s_rge_R1_s_m_entry_id>
17864

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.943

> <s_rge_R1_s_m_smiles>
[*]NC(=O)CCC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
778

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
943

> <r_rge_R1_r_sd_MW>
87.1204

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
43.09

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.2596

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NC(=O)CCC

> <i_rge_R1_i_sd_canvasUID>
884

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NC(=O)CCC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
d77f0edab16e2d5ff3ef3e51bd3bc3fa90af0e932064a0a3a3e76df7

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-44.098969231105

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.21767641665792

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.8906483057126

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00109873845667607

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.8981025995154

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
24.9989410780654

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.8716808601594

> <r_psp_Lig_Strain_Energy>
6.49214577931278

> <r_psp_Lig_Strain_Coulomb>
-0.658542729705744

> <r_psp_Lig_Strain_Covalent>
4.89084917382358

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0415067692474176

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.484456660844046

> <r_psp_Lig_Strain_vdW>
2.70278922679164

> <r_psp_Ligand_Energy>
12.5836957537894

> <r_psp_Ligand_Coulomb>
-13.7889850690745

> <r_psp_Ligand_Covalent>
22.4136154875388

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.35363712438778

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.77804978936047

> <r_psp_Ligand_vdW>
15.0907522490733

> <r_psp_Complex_Energy>
-34126.7663142111

> <r_psp_Complex_Coulomb>
-26476.9224754287

> <r_psp_Complex_Covalent>
4417.71078961466

> <r_psp_Complex_Hbond>
-550.098703821638

> <r_psp_Complex_Lipo>
-2173.77637206138

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5191.33088907388

> <r_psp_Complex_vdW>
-4056.09612945258

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.5911150103639

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.55913368699112

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0010987384564487

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.9396093687578

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
25.4833977389117

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.5744700869554

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.83745705129604

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.75618557694406

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.5549069068439

> <r_i_glide_lipo>
-4.21954535161005

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.31585920965491

> <r_i_glide_erotb>
1.05040226814126

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2081

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   327.425

> <r_qp_dipole>
     6.576

> <r_qp_SASA>
   672.813

> <r_qp_FOSA>
   408.335

> <r_qp_FISA>
    89.649

> <r_qp_PISA>
   174.829

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1149.961

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0376030

> <r_qp_ACxDN^.5/SA>
   0.0084078

> <r_qp_glob>
   0.7889679

> <r_qp_QPpolrz>
    38.327

> <r_qp_QPlogPC16>
    11.237

> <r_qp_QPlogPoct>
    17.692

> <r_qp_QPlogPw>
     8.904

> <r_qp_QPlogPo/w>
     4.207

> <r_qp_QPlogS>
    -6.096

> <r_qp_CIQPlogS>
    -4.693

> <r_qp_QPlogHERG>
    -5.780

> <r_qp_QPPCaco>
  1398.798

> <r_qp_QPlogBB>
    -0.698

> <r_qp_QPPMDCK>
   711.040

> <r_qp_QPlogKp>
    -2.076

> <r_qp_IP(eV)>
     8.183

> <r_qp_EA(eV)>
     0.537

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.669

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    84.577

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00220518139371031

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,487310
                    3D
 Structure written by MMmdl.
 50 52  0  0  1  0            999 V2000
    2.4031    4.1494   -2.9137 C   0  0  0  0  0  0
    2.6315    3.0439   -2.0869 C   0  0  0  0  0  0
    1.5800    2.3272   -1.4402 C   0  0  0  0  0  0
    0.2589    2.7699   -1.6594 C   0  0  0  0  0  0
    0.0278    3.8689   -2.4838 C   0  0  0  0  0  0
    1.0790    4.5423   -3.0956 C   0  0  0  0  0  0
    2.2055    1.2620   -0.6774 C   0  0  0  0  0  0
    3.5863    1.3587   -0.8898 C   0  0  0  0  0  0
    3.8074    2.4336   -1.7245 N   0  0  0  0  0  0
    4.6536    0.5395   -0.3387 C   0  0  0  0  0  0
    5.8867    0.7972   -0.8222 N   0  0  0  0  0  0
    4.4248   -0.3353    0.4987 O   0  0  0  0  0  0
    7.1235    0.1230   -0.4213 C   0  0  0  0  0  0
    8.2590    0.2780   -1.4619 C   0  0  0  0  0  0
    9.5786   -0.4022   -1.0470 C   0  0  0  0  0  0
   10.0283    0.0114    0.3634 C   0  0  0  0  0  0
    8.9257   -0.2583    1.3997 C   0  0  0  0  0  0
    7.5936    0.4223    1.0278 C   0  0  0  0  0  0
    3.2110    4.6810   -3.3948 H   0  0  0  0  0  0
   -0.5866    2.2765   -1.2098 H   0  0  0  0  0  0
   -0.9856    4.2039   -2.6512 H   0  0  0  0  0  0
    0.8630    5.3909   -3.7281 H   0  0  0  0  0  0
    4.7371    2.7035   -2.0103 H   0  0  0  0  0  0
    5.9987    1.5788   -1.4502 H   0  0  0  0  0  0
    6.9005   -0.9473   -0.4311 H   0  0  0  0  0  0
    7.9409   -0.1151   -2.4288 H   0  0  0  0  0  0
    8.4636    1.3404   -1.6038 H   0  0  0  0  0  0
    9.4528   -1.4855   -1.0830 H   0  0  0  0  0  0
   10.3603   -0.1653   -1.7700 H   0  0  0  0  0  0
   10.9359   -0.5277    0.6375 H   0  0  0  0  0  0
   10.2878    1.0712    0.3708 H   0  0  0  0  0  0
    8.7679   -1.3344    1.4867 H   0  0  0  0  0  0
    9.2517    0.0792    2.3844 H   0  0  0  0  0  0
    7.7254    1.4999    1.1386 H   0  0  0  0  0  0
    6.8306    0.1226    1.7475 H   0  0  0  0  0  0
   -0.1032   -0.7640    1.5439 C   0  0  0  0  0  0
    0.1278    0.0749    0.2732 C   0  0  1  0  0  0
    1.5518    0.3341    0.1084 N   0  0  0  0  0  0
   -0.4820   -0.6002   -0.9800 C   0  0  0  0  0  0
   -2.0182   -0.6368   -0.9915 C   0  0  0  0  0  0
   -0.3603    1.0317    0.4530 H   0  0  0  0  0  0
   -1.1647   -0.8955    1.7523 H   0  0  0  0  0  0
    0.3318   -0.2807    2.4197 H   0  0  0  0  0  0
    0.3450   -1.7550    1.4585 H   0  0  0  0  0  0
    2.1053   -0.3852    0.5527 H   0  0  0  0  0  0
   -0.1546   -0.0763   -1.8789 H   0  0  0  0  0  0
   -0.0946   -1.6153   -1.0807 H   0  0  0  0  0  0
   -2.3875   -1.0525   -1.9293 H   0  0  0  0  0  0
   -2.4383    0.3641   -0.8871 H   0  0  0  0  0  0
   -2.4140   -1.2541   -0.1852 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 41  1  0  0  0
 38 45  1  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
M  END
> <s_m_entry_id>
7793

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34112.58780271

> <r_psp_Prime_Solv_GB>
-5196.17877146365

> <r_psp_Prime_Coulomb>
-26471.5805311782

> <r_psp_Prime_vdW>
-4048.25325493149

> <r_psp_Prime_Covalent>
4429.22552561353

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.16364146745

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.108076509986

> <r_psp_Prime_Packing>
-57.1211612124104

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.193210325617

> <r_psp_Prime_Bond_SGB>
49970.256772583

> <r_psp_Prime_Angle_Covalent>
2223.90412996362

> <r_psp_Prime_Angle_SGB>
-21653.2442997355

> <r_psp_Prime_Torsion_Covalent>
1738.12818532429

> <r_psp_Prime_NB14_LJ>
4238.26373606928

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25549.7882838886

> <r_psp_Prime_NB14_SGB>
-15622.9808531249

> <r_psp_Prime_NBShort_LJ>
-7871.54548526698

> <r_psp_Prime_NBShort_Lipo>
-2178.16364146745

> <r_psp_Prime_NBShort_Elec>
-53038.0019226649

> <r_psp_Prime_NBShort_SGB>
18019.6911712305

> <r_psp_Prime_NBLong_LJ>
-414.971505733785

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.63310759811

> <r_psp_Prime_NBLong_SGB>
-1169.45748403588

> <r_psp_Prime_Self_SGB>
-34740.4440783808

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
717

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtOSF1bQ0BIXShbQ0gzXSlbQ0gyXVtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.799905

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,487310-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2454

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-6.22234869349066

> <r_i_glide_ligand_efficiency>
-0.270536899716985

> <r_i_glide_ligand_efficiency_sa>
-0.769370955132429

> <r_i_glide_ligand_efficiency_ln>
-1.50462033522459

> <r_i_glide_gscore>
-6.22234869349066

> <r_i_glide_evdw>
-28.149393081665

> <r_i_glide_ecoul>
1.21248865127563

> <r_i_glide_energy>
-26.9369044303894

> <r_i_glide_einternal>
4.20279455184937

> <r_i_glide_emodel>
-36.1165308187656

> <i_i_glide_confnum>
56

> <i_i_glide_posenum>
216

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
487310

> <s_rge_R1_s_m_title>
487310

> <s_rge_R1_s_m_entry_id>
18024

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.1022

> <s_rge_R1_s_m_smiles>
[*]NC(C)CC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
846

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
1022

> <r_rge_R1_r_sd_MW>
73.1368

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
5

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.02

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.6024

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(N)CC

> <i_rge_R1_i_sd_canvasUID>
963

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(N)CC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
095f7226b3772a2e8f9a99ba434c5c65c7e4fe5a88116ab766dcfc81

> <i_psp_number_heavy_atoms>
23

> <r_psp_MMGBSA_dG_Bind>
-30.2716971254049

> <r_psp_MMGBSA_dG_Bind_Coulomb>
3.97741494576621

> <r_psp_MMGBSA_dG_Bind_Covalent>
13.7462369602981

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0104714268049975

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.340497011226

> <r_psp_MMGBSA_dG_Bind_Packing>
-1.27651878520148

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
15.3778807726749

> <r_psp_MMGBSA_dG_Bind_vdW>
-36.7457425808238

> <r_psp_Lig_Strain_Energy>
17.2913610221007

> <r_psp_Lig_Strain_Coulomb>
1.2777944329693

> <r_psp_Lig_Strain_Covalent>
13.746437828414

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0768815721840697

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.285924781860047

> <r_psp_Lig_Strain_vdW>
2.47617197039346

> <r_psp_Ligand_Energy>
12.9349351491566

> <r_psp_Ligand_Coulomb>
-16.6421321810013

> <r_psp_Ligand_Covalent>
25.0727628318191

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.29851211874662

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-5.00487187373723

> <r_psp_Ligand_vdW>
11.8076884908226

> <r_psp_Complex_Energy>
-34112.58780271

> <r_psp_Complex_Coulomb>
-26471.5805311782

> <r_psp_Complex_Covalent>
4429.22552561353

> <r_psp_Complex_Hbond>
-550.108076509986

> <r_psp_Complex_Lipo>
-2178.16364146745

> <r_psp_Complex_Packing>
-57.1211612124104

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5196.17877146365

> <r_psp_Complex_vdW>
-4048.25325493149

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-47.5630581474543

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
2.69962051275797

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868114916375

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0104714268047701

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.417378583405

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-1.27651878520153

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
15.6638055545372

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-39.2219145512217

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.31616074458282

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.97424111687423

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-7.31997085349654

> <r_i_glide_lipo>
-4.03870070839573

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.88263150510745

> <r_i_glide_erotb>
0.94531390829052

> <r_i_glide_esite>
-0.0207340318860976

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2452

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   313.442

> <r_qp_dipole>
     3.691

> <r_qp_SASA>
   642.453

> <r_qp_FOSA>
   425.480

> <r_qp_FISA>
    57.757

> <r_qp_PISA>
   159.215

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1116.200

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0122019

> <r_qp_ACxDN^.5/SA>
   0.0055032

> <r_qp_glob>
   0.8100008

> <r_qp_QPpolrz>
    36.826

> <r_qp_QPlogPC16>
    10.553

> <r_qp_QPlogPoct>
    15.903

> <r_qp_QPlogPw>
     7.030

> <r_qp_QPlogPo/w>
     4.264

> <r_qp_QPlogS>
    -4.796

> <r_qp_CIQPlogS>
    -3.897

> <r_qp_QPlogHERG>
    -6.092

> <r_qp_QPPCaco>
   699.984

> <r_qp_QPlogBB>
     0.074

> <r_qp_QPPMDCK>
   372.210

> <r_qp_QPlogKp>
    -3.606

> <r_qp_IP(eV)>
     7.365

> <r_qp_EA(eV)>
     0.173

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.846

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    59.516

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.0012428930731806

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,487473
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.3238    1.7227    0.0752 C   0  0  0  0  0  0
   -2.2489    0.8270    0.0504 C   0  0  0  0  0  0
   -0.9011    1.2524   -0.1221 C   0  0  0  0  0  0
   -0.6494    2.6264   -0.2842 C   0  0  0  0  0  0
   -1.7174    3.5213   -0.2624 C   0  0  0  0  0  0
   -3.0244    3.0756   -0.0856 C   0  0  0  0  0  0
   -0.0726    0.0757   -0.0874 C   0  0  0  0  0  0
   -0.9222   -1.0257    0.0745 C   0  0  0  0  0  0
   -2.2114   -0.5425    0.1747 N   0  0  0  0  0  0
   -0.5821   -2.4276    0.2278 C   0  0  0  0  0  0
   -1.6004   -3.2896    0.0278 N   0  0  0  0  0  0
    0.5641   -2.7842    0.5050 O   0  0  0  0  0  0
   -1.5168   -4.7482    0.1376 C   0  0  0  0  0  0
   -1.2956   -5.2846    1.5773 C   0  0  0  0  0  0
   -1.2593   -6.8229    1.6665 C   0  0  0  0  0  0
   -2.4697   -7.4770    0.9809 C   0  0  0  0  0  0
   -2.5991   -7.0150   -0.4795 C   0  0  0  0  0  0
   -2.6628   -5.4796   -0.6026 C   0  0  0  0  0  0
   -4.3430    1.3912    0.2102 H   0  0  0  0  0  0
    0.3577    2.9902   -0.4251 H   0  0  0  0  0  0
   -1.5287    4.5778   -0.3849 H   0  0  0  0  0  0
   -3.8279    3.7975   -0.0743 H   0  0  0  0  0  0
   -2.9994   -1.1555    0.3242 H   0  0  0  0  0  0
   -2.5226   -2.9129   -0.1330 H   0  0  0  0  0  0
   -0.6187   -5.0401   -0.4133 H   0  0  0  0  0  0
   -0.3716   -4.8845    1.9970 H   0  0  0  0  0  0
   -2.1091   -4.9302    2.2123 H   0  0  0  0  0  0
   -0.3412   -7.1884    1.2036 H   0  0  0  0  0  0
   -1.2136   -7.1305    2.7119 H   0  0  0  0  0  0
   -2.3771   -8.5630    1.0207 H   0  0  0  0  0  0
   -3.3806   -7.2280    1.5274 H   0  0  0  0  0  0
   -1.7489   -7.3882   -1.0529 H   0  0  0  0  0  0
   -3.4866   -7.4593   -0.9319 H   0  0  0  0  0  0
   -3.6165   -5.1508   -0.1863 H   0  0  0  0  0  0
   -2.6667   -5.2039   -1.6583 H   0  0  0  0  0  0
    2.5447    0.9648    2.8592 O   0  0  0  0  0  0
    2.2914    1.6627    1.6586 C   0  0  0  0  0  0
    2.4058    0.7109    0.4874 C   0  0  0  0  0  0
    3.5812    0.2971   -0.1543 C   0  0  0  0  0  0
    3.2303   -0.5723   -1.1679 C   0  0  0  0  0  0
    1.8857   -0.7097   -1.2019 O   0  0  0  0  0  0
    1.3784    0.0672   -0.2083 C   0  0  0  0  0  0
    2.4733    1.5801    3.5925 H   0  0  0  0  0  0
    1.3026    2.1144    1.7302 H   0  0  0  0  0  0
    3.0010    2.4865    1.5760 H   0  0  0  0  0  0
    4.5855    0.5969    0.1057 H   0  0  0  0  0  0
    3.7911   -1.1318   -1.9019 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 42  2  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 39 46  1  0  0  0
 40 41  1  0  0  0
 40 47  1  0  0  0
 41 42  1  0  0  0
M  END
> <s_m_entry_id>
7484

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34094.4945657326

> <r_psp_Prime_Solv_GB>
-5188.7876707048

> <r_psp_Prime_Coulomb>
-26466.4948827441

> <r_psp_Prime_vdW>
-4046.7153529395

> <r_psp_Prime_Covalent>
4430.03734329743

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.11973721096

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.161731443037

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.696631333603

> <r_psp_Prime_Bond_SGB>
49980.6036820758

> <r_psp_Prime_Angle_Covalent>
2228.44961062622

> <r_psp_Prime_Angle_SGB>
-21652.3975530136

> <r_psp_Prime_Torsion_Covalent>
1733.8911013376

> <r_psp_Prime_NB14_LJ>
4237.42191636457

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25590.7631176512

> <r_psp_Prime_NB14_SGB>
-15630.5129964596

> <r_psp_Prime_NBShort_LJ>
-7869.21140829664

> <r_psp_Prime_NBShort_Lipo>
-2176.11973721096

> <r_psp_Prime_NBShort_Elec>
-53076.6937196092

> <r_psp_Prime_NBShort_SGB>
18030.0035095266

> <r_psp_Prime_NBLong_LJ>
-414.925861007434

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.43571921382

> <r_psp_Prime_NBLong_SGB>
-1166.86671360058

> <r_psp_Prime_Self_SGB>
-34749.6175992334

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
408

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W09IXVtDSDJdYzFbY0hdW2NIXW9jMS1jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
37.38425

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,487473-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
625

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.19844060683665

> <r_i_glide_ligand_efficiency>
-0.327937624273466

> <r_i_glide_ligand_efficiency_sa>
-0.958895429374146

> <r_i_glide_ligand_efficiency_ln>
-1.94327611125951

> <r_i_glide_gscore>
-8.19844060683665

> <r_i_glide_evdw>
-33.9816436767578

> <r_i_glide_ecoul>
-2.80330443382263

> <r_i_glide_energy>
-36.7849481105804

> <r_i_glide_einternal>
12.1013498306274

> <r_i_glide_emodel>
-37.0956836973923

> <i_i_glide_confnum>
115

> <i_i_glide_posenum>
381

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
487473

> <s_rge_R1_s_m_title>
487473

> <s_rge_R1_s_m_entry_id>
16446

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.250

> <s_rge_R1_s_m_smiles>
[*]c1c(CO)cco1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
177

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
250

> <r_rge_R1_r_sd_MW>
98.0999

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
33.37

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.0353

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCc1ccoc1

> <i_rge_R1_i_sd_canvasUID>
195

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCc1ccoc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
824fb589130cc8f53e5e0d06a89ee77c5e5f93987528f67321912121

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-29.8197017118364

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-8.43331362519166

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.54691479649318

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0641263598557771

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.6491321900439

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
29.3949288584872

> <r_psp_MMGBSA_dG_Bind_vdW>
-32.6149731916353

> <r_psp_Lig_Strain_Energy>
6.40805426566422

> <r_psp_Lig_Strain_Coulomb>
-1.3711537777788

> <r_psp_Lig_Strain_Covalent>
5.54711566460738

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.236111201424491

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.631951444807385

> <r_psp_Lig_Strain_vdW>
1.36402973260373

> <r_psp_Ligand_Energy>
30.5761767130787

> <r_psp_Ligand_Coulomb>
0.854244824069099

> <r_psp_Ligand_Covalent>
34.083902679524

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.94597268343958

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.630819200699

> <r_psp_Ligand_vdW>
9.2148210936242

> <r_psp_Complex_Energy>
-34094.4945657326

> <r_psp_Complex_Coulomb>
-26466.4948827441

> <r_psp_Complex_Covalent>
4430.03734329743

> <r_psp_Complex_Hbond>
-550.161731443037

> <r_psp_Complex_Lipo>
-2176.11973721096

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.7876707048

> <r_psp_Complex_vdW>
-4046.7153529395

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-36.227755977452

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-7.06215984745359

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0641263598555497

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.8852433914635

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.7629774136813

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-33.9790029242436

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.19278806847346

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.78918210271018

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-7.06816293005447

> <r_i_glide_lipo>
-4.72798297738219

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.17660310446264

> <r_i_glide_erotb>
0.825723323919463

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1590

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   338.405

> <r_qp_dipole>
     6.830

> <r_qp_SASA>
   623.196

> <r_qp_FOSA>
   272.921

> <r_qp_FISA>
    94.624

> <r_qp_PISA>
   255.652

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1100.750

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.700

> <r_qp_dip^2/V>
   0.0423813

> <r_qp_ACxDN^.5/SA>
   0.0130627

> <r_qp_glob>
   0.8273057

> <r_qp_QPpolrz>
    37.771

> <r_qp_QPlogPC16>
    11.578

> <r_qp_QPlogPoct>
    19.724

> <r_qp_QPlogPw>
    11.743

> <r_qp_QPlogPo/w>
     3.512

> <r_qp_QPlogS>
    -5.016

> <r_qp_CIQPlogS>
    -4.862

> <r_qp_QPlogHERG>
    -5.546

> <r_qp_QPPCaco>
  1254.827

> <r_qp_QPlogBB>
    -0.599

> <r_qp_QPPMDCK>
   632.277

> <r_qp_QPlogKp>
    -1.979

> <r_qp_IP(eV)>
     8.225

> <r_qp_EA(eV)>
     0.568

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.398

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    79.207

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0342806891196917

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,487473
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.3706    1.7650   -0.1458 C   0  0  0  0  0  0
   -2.2959    0.8722   -0.0671 C   0  0  0  0  0  0
   -0.9568    1.3018    0.1528 C   0  0  0  0  0  0
   -0.7135    2.6785    0.3050 C   0  0  0  0  0  0
   -1.7813    3.5709    0.2298 C   0  0  0  0  0  0
   -3.0797    3.1204    0.0083 C   0  0  0  0  0  0
   -0.1246    0.1261    0.1687 C   0  0  0  0  0  0
   -0.9670   -0.9790   -0.0124 C   0  0  0  0  0  0
   -2.2514   -0.4981   -0.1717 N   0  0  0  0  0  0
   -0.6253   -2.3853   -0.1218 C   0  0  0  0  0  0
   -1.6675   -3.2357   -0.0205 N   0  0  0  0  0  0
    0.5360   -2.7538   -0.3031 O   0  0  0  0  0  0
   -1.5904   -4.6968   -0.0821 C   0  0  0  0  0  0
   -0.8862   -5.3657    1.1293 C   0  0  0  0  0  0
   -0.8738   -6.9058    1.0658 C   0  0  0  0  0  0
   -2.2714   -7.4912    0.8090 C   0  0  0  0  0  0
   -2.8961   -6.8984   -0.4641 C   0  0  0  0  0  0
   -2.9477   -5.3582   -0.4251 C   0  0  0  0  0  0
   -4.3830    1.4292   -0.3158 H   0  0  0  0  0  0
    0.2873    3.0457    0.4784 H   0  0  0  0  0  0
   -1.5994    4.6295    0.3456 H   0  0  0  0  0  0
   -3.8836    3.8401   -0.0442 H   0  0  0  0  0  0
   -3.0323   -1.1146   -0.3436 H   0  0  0  0  0  0
   -2.5692   -2.8548    0.2246 H   0  0  0  0  0  0
   -0.9589   -4.9312   -0.9431 H   0  0  0  0  0  0
    0.1400   -5.0076    1.2212 H   0  0  0  0  0  0
   -1.4053   -5.0721    2.0430 H   0  0  0  0  0  0
   -0.1971   -7.2269    0.2722 H   0  0  0  0  0  0
   -0.4663   -7.3112    1.9928 H   0  0  0  0  0  0
   -2.2099   -8.5766    0.7224 H   0  0  0  0  0  0
   -2.9180   -7.2882    1.6643 H   0  0  0  0  0  0
   -2.3187   -7.2193   -1.3327 H   0  0  0  0  0  0
   -3.9006   -7.2990   -0.6048 H   0  0  0  0  0  0
   -3.6809   -5.0699    0.3304 H   0  0  0  0  0  0
   -3.3173   -4.9871   -1.3824 H   0  0  0  0  0  0
    2.1437    0.6403   -2.8454 O   0  0  0  0  0  0
    2.0955    1.5188   -1.7418 C   0  0  0  0  0  0
    2.2967    0.7329   -0.4634 C   0  0  0  0  0  0
    1.3221    0.1299    0.3571 C   0  0  0  0  0  0
    2.0013   -0.4808    1.4019 C   0  0  0  0  0  0
    3.3325   -0.2718    1.2917 O   0  0  0  0  0  0
    3.5062    0.4672    0.1701 C   0  0  0  0  0  0
    1.9959    1.1469   -3.6473 H   0  0  0  0  0  0
    2.8651    2.2809   -1.8695 H   0  0  0  0  0  0
    1.1404    2.0424   -1.7610 H   0  0  0  0  0  0
    1.6800   -1.0598    2.2550 H   0  0  0  0  0  0
    4.5287    0.7222   -0.0662 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 42  2  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 40 41  1  0  0  0
 40 46  1  0  0  0
 41 42  1  0  0  0
 42 47  1  0  0  0
M  END
> <s_m_entry_id>
7454

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34113.3435960392

> <r_psp_Prime_Solv_GB>
-5192.89494552504

> <r_psp_Prime_Coulomb>
-26461.9650439786

> <r_psp_Prime_vdW>
-4058.37048755797

> <r_psp_Prime_Covalent>
4422.51644996366

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.84657188058

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.530463073109

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.868952496091

> <r_psp_Prime_Bond_SGB>
49973.8532643307

> <r_psp_Prime_Angle_Covalent>
2226.58463465506

> <r_psp_Prime_Angle_SGB>
-21648.1109772457

> <r_psp_Prime_Torsion_Covalent>
1727.06286281251

> <r_psp_Prime_NB14_LJ>
4237.89294683764

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25581.1439814807

> <r_psp_Prime_NB14_SGB>
-15629.0106369785

> <r_psp_Prime_NBShort_LJ>
-7881.41284346672

> <r_psp_Prime_NBShort_Lipo>
-2175.84657188058

> <r_psp_Prime_NBShort_Elec>
-53064.235991879

> <r_psp_Prime_NBShort_SGB>
18022.8131972549

> <r_psp_Prime_NBLong_LJ>
-414.850590928887

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1021.12696641962

> <r_psp_Prime_NBLong_SGB>
-1167.22893154755

> <r_psp_Prime_Self_SGB>
-34745.210861339

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
378

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKGMzW0NIMl1bT0hdKVtjSF1vW2NIXTMpYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
38.987205

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,487473-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
623

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.50478081216498

> <r_i_glide_ligand_efficiency>
-0.340191232486599

> <r_i_glide_ligand_efficiency_sa>
-0.994725197108014

> <r_i_glide_ligand_efficiency_ln>
-2.01588792019748

> <r_i_glide_gscore>
-8.50478081216498

> <r_i_glide_evdw>
-45.9335441589355

> <r_i_glide_ecoul>
-1.95302546024323

> <r_i_glide_energy>
-47.8865696191788

> <r_i_glide_einternal>
2.82020711898804

> <r_i_glide_emodel>
-70.9884111484686

> <i_i_glide_confnum>
4

> <i_i_glide_posenum>
292

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
487473

> <s_rge_R1_s_m_title>
487473

> <s_rge_R1_s_m_entry_id>
16444

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.250

> <s_rge_R1_s_m_smiles>
[*]c1c(CO)coc1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
177

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
250

> <r_rge_R1_r_sd_MW>
98.0999

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
33.37

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.0353

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCc1ccoc1

> <i_rge_R1_i_sd_canvasUID>
195

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCc1ccoc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
b47c07cbb20155f30bf1b82df6d148d9b38f1ccf5aecb819a8d18978

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-43.1043975942375

> <r_psp_MMGBSA_dG_Bind_Coulomb>
0.663652502229525

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.72260672078301

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.432857989927697

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.6001512759972

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
24.0407604512075

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.4984080024533

> <r_psp_Lig_Strain_Energy>
5.85245026441805

> <r_psp_Lig_Strain_Coulomb>
0.0902037428157314

> <r_psp_Lig_Strain_Covalent>
1.72280758889557

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.00124117948295943

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.250361859477664

> <r_psp_Lig_Strain_vdW>
4.29104197166733

> <r_psp_Ligand_Energy>
25.0118422888234

> <r_psp_Ligand_Coulomb>
-3.71288253785463

> <r_psp_Ligand_Covalent>
30.3873174214693

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.72178826710626

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.3839256136584

> <r_psp_Ligand_vdW>
10.4431212859735

> <r_psp_Complex_Energy>
-34113.3435960392

> <r_psp_Complex_Coulomb>
-26461.9650439786

> <r_psp_Complex_Covalent>
4422.51644996366

> <r_psp_Complex_Hbond>
-550.530463073109

> <r_psp_Complex_Lipo>
-2175.84657188058

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5192.89494552504

> <r_psp_Complex_vdW>
-4058.37048755797

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.9568478586007

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
0.573448759376333

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.43285798992747

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.5989100965089

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
24.2911223106876

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.7894499741251

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.7241759037695

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.58626385565425

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.2170339643936

> <r_i_glide_lipo>
-4.30113275304809

> <r_i_glide_hbond>
-0.0679557407830873

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.37178461527001

> <r_i_glide_erotb>
0.825723323919463

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1065

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   338.405

> <r_qp_dipole>
     6.816

> <r_qp_SASA>
   615.143

> <r_qp_FOSA>
   271.435

> <r_qp_FISA>
    94.547

> <r_qp_PISA>
   249.161

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1088.961

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.700

> <r_qp_dip^2/V>
   0.0426665

> <r_qp_ACxDN^.5/SA>
   0.0132337

> <r_qp_glob>
   0.8321415

> <r_qp_QPpolrz>
    37.237

> <r_qp_QPlogPC16>
    11.424

> <r_qp_QPlogPoct>
    19.545

> <r_qp_QPlogPw>
    11.678

> <r_qp_QPlogPo/w>
     3.435

> <r_qp_QPlogS>
    -4.880

> <r_qp_CIQPlogS>
    -4.862

> <r_qp_QPlogHERG>
    -5.436

> <r_qp_QPPCaco>
  1256.932

> <r_qp_QPlogBB>
    -0.588

> <r_qp_QPPMDCK>
   633.423

> <r_qp_QPlogKp>
    -2.000

> <r_qp_IP(eV)>
     8.291

> <r_qp_EA(eV)>
     0.425

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.372

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    79.813

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0445774660626229

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,487703
                    3D
 Structure written by MMmdl.
 51 54  0  0  1  0            999 V2000
   -3.4909   -1.3898    0.1221 C   0  0  0  0  0  0
   -2.3296   -0.6093    0.1029 C   0  0  0  0  0  0
   -1.0304   -1.1795   -0.0224 C   0  0  0  0  0  0
   -0.9132   -2.5743   -0.1373 C   0  0  0  0  0  0
   -2.0691   -3.3532   -0.1229 C   0  0  0  0  0  0
   -3.3275   -2.7707    0.0051 C   0  0  0  0  0  0
   -0.0932   -0.0934    0.0191 C   0  0  0  0  0  0
   -0.8217    1.0970    0.0903 C   0  0  0  0  0  0
   -2.1523    0.7549    0.1931 N   0  0  0  0  0  0
   -0.3672    2.4630    0.1984 C   0  0  0  0  0  0
    0.8884    2.6653   -0.2424 N   0  0  0  0  0  0
   -1.0919    3.3520    0.6500 O   0  0  0  0  0  0
    1.6277    3.9260   -0.1884 C   0  0  0  0  0  0
    2.0705    4.3493    1.2377 C   0  0  0  0  0  0
    2.9062    5.6441    1.2685 C   0  0  0  0  0  0
    4.0840    5.6020    0.2817 C   0  0  0  0  0  0
    3.6037    5.2925   -1.1453 C   0  0  0  0  0  0
    2.7854    3.9884   -1.2141 C   0  0  0  0  0  0
   -4.4735   -0.9520    0.2204 H   0  0  0  0  0  0
    0.0565   -3.0402   -0.2329 H   0  0  0  0  0  0
   -1.9877   -4.4267   -0.2105 H   0  0  0  0  0  0
   -4.2012   -3.4063    0.0136 H   0  0  0  0  0  0
   -2.8728    1.4544    0.3002 H   0  0  0  0  0  0
    1.4146    1.8582   -0.5460 H   0  0  0  0  0  0
    0.9363    4.7051   -0.5199 H   0  0  0  0  0  0
    1.2017    4.4711    1.8859 H   0  0  0  0  0  0
    2.6754    3.5499    1.6691 H   0  0  0  0  0  0
    2.2640    6.4929    1.0278 H   0  0  0  0  0  0
    3.2761    5.8222    2.2791 H   0  0  0  0  0  0
    4.6159    6.5539    0.2970 H   0  0  0  0  0  0
    4.8024    4.8447    0.5997 H   0  0  0  0  0  0
    2.9936    6.1207   -1.5093 H   0  0  0  0  0  0
    4.4592    5.2283   -1.8187 H   0  0  0  0  0  0
    3.4687    3.1586   -1.0270 H   0  0  0  0  0  0
    2.3998    3.8572   -2.2264 H   0  0  0  0  0  0
    1.2700   -0.2216   -0.0515 O   0  0  0  0  0  0
    1.9285   -0.1392    1.2131 C   0  0  0  0  0  0
    1.8530   -1.4550    2.0152 C   0  0  0  0  0  0
    2.6581   -1.3134    3.3233 C   0  0  0  0  0  0
    4.0045   -0.9353    3.0305 O   0  0  0  0  0  0
    4.1283    0.3172    2.3545 C   0  0  0  0  0  0
    3.4000    0.2546    0.9970 C   0  0  0  0  0  0
    1.4703    0.6553    1.8093 H   0  0  0  0  0  0
    0.8204   -1.7017    2.2632 H   0  0  0  0  0  0
    2.2821   -2.2757    1.4384 H   0  0  0  0  0  0
    2.1980   -0.5823    3.9907 H   0  0  0  0  0  0
    2.6704   -2.2620    3.8608 H   0  0  0  0  0  0
    3.7321    1.1235    2.9749 H   0  0  0  0  0  0
    5.1868    0.5310    2.2036 H   0  0  0  0  0  0
    3.9040   -0.4855    0.3735 H   0  0  0  0  0  0
    3.4704    1.2287    0.5132 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 37 43  1  0  0  0
 38 39  1  0  0  0
 38 44  1  0  0  0
 38 45  1  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
 41 48  1  0  0  0
 41 49  1  0  0  0
 42 50  1  0  0  0
 42 51  1  0  0  0
M  END
> <s_m_entry_id>
7543

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34154.0632076722

> <r_psp_Prime_Solv_GB>
-5194.25934450388

> <r_psp_Prime_Coulomb>
-26502.6344022628

> <r_psp_Prime_vdW>
-4057.80739824485

> <r_psp_Prime_Covalent>
4419.66895418934

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2172.56037151992

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.218111342567

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.49034844262

> <r_psp_Prime_Bond_SGB>
49975.6399226781

> <r_psp_Prime_Angle_Covalent>
2227.92303975444

> <r_psp_Prime_Angle_SGB>
-21664.1440610258

> <r_psp_Prime_Torsion_Covalent>
1724.25556599228

> <r_psp_Prime_NB14_LJ>
4240.78768299107

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25504.553904464

> <r_psp_Prime_NB14_SGB>
-15607.0176193163

> <r_psp_Prime_NBShort_LJ>
-7883.70487855007

> <r_psp_Prime_NBShort_Lipo>
-2172.56037151992

> <r_psp_Prime_NBShort_Elec>
-53023.8659694532

> <r_psp_Prime_NBShort_SGB>
18012.1018713359

> <r_psp_Prime_NBLong_LJ>
-414.89020268585

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.67766272648

> <r_psp_Prime_NBLong_SGB>
-1168.34748162142

> <r_psp_Prime_Self_SGB>
-34742.4919765545

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
467

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIMl0xW0NIMl1PW0NIMl1bQ0gyXVtDSF0xT2MoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
30.631754

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,487703-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
626

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.20307823611211

> <r_i_glide_ligand_efficiency>
-0.328123129444484

> <r_i_glide_ligand_efficiency_sa>
-0.959437849784151

> <r_i_glide_ligand_efficiency_ln>
-1.94437536837633

> <r_i_glide_gscore>
-8.20307823611211

> <r_i_glide_evdw>
-45.2620849609375

> <r_i_glide_ecoul>
-1.25279057025909

> <r_i_glide_energy>
-46.5148755311966

> <r_i_glide_einternal>
7.37614393234253

> <r_i_glide_emodel>
-66.0669514176123

> <i_i_glide_confnum>
101

> <i_i_glide_posenum>
19

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
487703

> <s_rge_R1_s_m_title>
487703

> <s_rge_R1_s_m_entry_id>
16447

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.251

> <s_rge_R1_s_m_smiles>
[*]OC1CCOCC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
178

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
251

> <r_rge_R1_r_sd_MW>
102.1317

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
29.46

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.5168

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OC1CCOCC1

> <i_rge_R1_i_sd_canvasUID>
196

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OC1CCOCC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
9f594fc1966d21f00c5ea95111d8e796523eedf211a746a5d7f4139f

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-44.5380237380305

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.70019134737959

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.52934904437552

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.120506259385706

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.7691483546764

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
24.0336460087819

> <r_psp_MMGBSA_dG_Bind_vdW>
-48.5111728296615

> <r_psp_Lig_Strain_Energy>
7.95007542157798

> <r_psp_Lig_Strain_Coulomb>
2.59146055142359

> <r_psp_Lig_Strain_Covalent>
5.52954991248858

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0438114339780913

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.72568712712284

> <r_psp_Lig_Strain_vdW>
1.51094065081055

> <r_psp_Ligand_Energy>
-14.2741432003756

> <r_psp_Ligand_Coulomb>
-39.018396972392

> <r_psp_Ligand_Covalent>
23.7330793235547

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.26659082776097

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.7412101500758

> <r_psp_Ligand_vdW>
14.0189754262985

> <r_psp_Complex_Energy>
-34154.0632076722

> <r_psp_Complex_Coulomb>
-26502.6344022628

> <r_psp_Complex_Covalent>
4419.66895418934

> <r_psp_Complex_Hbond>
-550.218111342567

> <r_psp_Complex_Lipo>
-2172.56037151992

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5194.25934450388

> <r_psp_Complex_vdW>
-4057.80739824485

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-52.4880991595564

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-7.29165189884225

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.120506259385479

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.8129597886496

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
25.7593331359067

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.0221134804769

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.78152094952122

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.67228142428183

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.5568463227812

> <r_i_glide_lipo>
-4.86600082941497

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.65324165576978

> <r_i_glide_erotb>
0.808565348475835

> <r_i_glide_esite>
-0.0413782658174533

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1584

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   342.437

> <r_qp_dipole>
     0.986

> <r_qp_SASA>
   581.929

> <r_qp_FOSA>
   350.996

> <r_qp_FISA>
    60.731

> <r_qp_PISA>
   170.201

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1079.928

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.950

> <r_qp_dip^2/V>
   0.0008999

> <r_qp_ACxDN^.5/SA>
   0.0120296

> <r_qp_glob>
   0.8747657

> <r_qp_QPpolrz>
    36.122

> <r_qp_QPlogPC16>
    10.413

> <r_qp_QPlogPoct>
    17.112

> <r_qp_QPlogPw>
     9.613

> <r_qp_QPlogPo/w>
     3.643

> <r_qp_QPlogS>
    -4.401

> <r_qp_CIQPlogS>
    -4.685

> <r_qp_QPlogHERG>
    -4.370

> <r_qp_QPPCaco>
  2630.168

> <r_qp_QPlogBB>
    -0.207

> <r_qp_QPPMDCK>
  1407.027

> <r_qp_QPlogKp>
    -1.655

> <r_qp_IP(eV)>
     8.471

> <r_qp_EA(eV)>
     0.585

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.411

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    64.720

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
11

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.300884807419154

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,489528
                    3D
 Structure written by MMmdl.
 46 49  0  0  1  0            999 V2000
   -3.2936    1.7103   -0.2261 C   0  0  0  0  0  0
   -2.2334    0.7999   -0.1538 C   0  0  0  0  0  0
   -0.8701    1.2095   -0.1323 C   0  0  0  0  0  0
   -0.5868    2.5857   -0.1961 C   0  0  0  0  0  0
   -1.6396    3.4958   -0.2706 C   0  0  0  0  0  0
   -2.9627    3.0639   -0.2837 C   0  0  0  0  0  0
   -0.0628    0.0187   -0.0486 C   0  0  0  0  0  0
   -0.9417   -1.0741   -0.0426 C   0  0  0  0  0  0
   -2.2271   -0.5732   -0.0873 N   0  0  0  0  0  0
   -0.6518   -2.4880    0.0996 C   0  0  0  0  0  0
   -1.6366   -3.3138   -0.3098 N   0  0  0  0  0  0
    0.4249   -2.8834    0.5486 O   0  0  0  0  0  0
   -1.6065   -4.7769   -0.2582 C   0  0  0  0  0  0
   -1.6448   -5.3835    1.1704 C   0  0  0  0  0  0
   -1.6701   -6.9247    1.1879 C   0  0  0  0  0  0
   -2.7680   -7.5023    0.2802 C   0  0  0  0  0  0
   -2.6377   -6.9741   -1.1573 C   0  0  0  0  0  0
   -2.6303   -5.4339   -1.2156 C   0  0  0  0  0  0
   -4.3248    1.3890   -0.2386 H   0  0  0  0  0  0
    0.4331    2.9401   -0.1915 H   0  0  0  0  0  0
   -1.4259    4.5537   -0.3195 H   0  0  0  0  0  0
   -3.7540    3.7972   -0.3415 H   0  0  0  0  0  0
   -3.0349   -1.1783   -0.0655 H   0  0  0  0  0  0
   -2.5074   -2.9038   -0.6128 H   0  0  0  0  0  0
   -0.6356   -5.0739   -0.6637 H   0  0  0  0  0  0
   -0.7920   -5.0375    1.7560 H   0  0  0  0  0  0
   -2.5420   -5.0276    1.6793 H   0  0  0  0  0  0
   -0.6989   -7.3036    0.8654 H   0  0  0  0  0  0
   -1.8092   -7.2808    2.2095 H   0  0  0  0  0  0
   -2.7157   -8.5919    0.2819 H   0  0  0  0  0  0
   -3.7497   -7.2427    0.6798 H   0  0  0  0  0  0
   -1.7172   -7.3568   -1.6012 H   0  0  0  0  0  0
   -3.4525   -7.3628   -1.7696 H   0  0  0  0  0  0
   -3.6311   -5.0873   -0.9522 H   0  0  0  0  0  0
   -2.4446   -5.1142   -2.2423 H   0  0  0  0  0  0
    2.0388    1.6580    1.9420 C   0  0  0  0  0  0
    2.3107    0.7043    0.8012 C   0  0  0  0  0  0
    3.5543    0.2037    0.3827 C   0  0  0  0  0  0
    3.4739   -0.6633   -0.5971 N   0  0  0  0  0  0
    2.1642   -0.7739   -0.8118 N   0  0  0  0  0  0
    1.3968    0.0067    0.0135 C   0  0  0  0  0  0
    1.7911   -1.3982   -1.5123 H   0  0  0  0  0  0
    2.7746    1.5446    2.7385 H   0  0  0  0  0  0
    1.0671    1.4768    2.4022 H   0  0  0  0  0  0
    2.0708    2.6987    1.6204 H   0  0  0  0  0  0
    4.5114    0.4834    0.7979 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 41  2  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 46  1  0  0  0
 39 40  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
M  END
> <s_m_entry_id>
7570

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34132.2470674384

> <r_psp_Prime_Solv_GB>
-5191.23379395541

> <r_psp_Prime_Coulomb>
-26481.2534811513

> <r_psp_Prime_vdW>
-4056.79992607763

> <r_psp_Prime_Covalent>
4417.79056438072

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2174.16909234458

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.328804302649

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.056232788909

> <r_psp_Prime_Bond_SGB>
49969.0262032793

> <r_psp_Prime_Angle_Covalent>
2225.94973968866

> <r_psp_Prime_Angle_SGB>
-21650.7003946394

> <r_psp_Prime_Torsion_Covalent>
1723.78459190315

> <r_psp_Prime_NB14_LJ>
4236.35599702584

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25565.9772476864

> <r_psp_Prime_NB14_SGB>
-15625.679618284

> <r_psp_Prime_NBShort_LJ>
-7878.4074965702

> <r_psp_Prime_NBShort_Lipo>
-2174.16909234458

> <r_psp_Prime_NBShort_Elec>
-53064.9901780696

> <r_psp_Prime_NBShort_SGB>
18022.7025355122

> <r_psp_Prime_NBLong_LJ>
-414.748426533274

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.7594492319

> <r_psp_Prime_NBLong_SGB>
-1165.40714419482

> <r_psp_Prime_Self_SGB>
-34741.1753756288

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
494

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11jMVtjSF1uW25IXWMxLWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0001

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0001

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
29.135233

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,489528-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1566

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.23669220494565

> <r_i_glide_ligand_efficiency>
-0.343195508539402

> <r_i_glide_ligand_efficiency_sa>
-0.989947148396069

> <r_i_glide_ligand_efficiency_ln>
-1.97141840182076

> <r_i_glide_gscore>
-8.23669220494565

> <r_i_glide_evdw>
-39.3327445983887

> <r_i_glide_ecoul>
-1.60299408435822

> <r_i_glide_energy>
-40.9357386827469

> <r_i_glide_einternal>
4.57404232025146

> <r_i_glide_emodel>
-56.6117032491691

> <i_i_glide_confnum>
42

> <i_i_glide_posenum>
337

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
489528

> <s_rge_R1_s_m_title>
489528

> <s_rge_R1_s_m_entry_id>
17288

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.665

> <s_rge_R1_s_m_smiles>
[*]c1c(C)cn[nH]1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
537

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
665

> <r_rge_R1_r_sd_MW>
82.1038

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
28.68

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.2896

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1cn[nH]c1

> <i_rge_R1_i_sd_canvasUID>
606

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1cn[nH]c1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
d80ae4670fc5ad872fa2db80df79672a4bc39f614bbb7e1fff61c114

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-43.6457354228041

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-10.3549647186846

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.89992946418351

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.231199219468294

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.1913936165679

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
26.0090188789036

> <r_psp_MMGBSA_dG_Bind_vdW>
-43.7771262110678

> <r_psp_Lig_Strain_Energy>
7.07221104721295

> <r_psp_Lig_Strain_Coulomb>
-4.09460572462138

> <r_psp_Lig_Strain_Covalent>
6.90013033229382

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0144254930210062

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.978988667209947

> <r_psp_Lig_Strain_vdW>
3.30212326535156

> <r_psp_Ligand_Energy>
6.64970871819727

> <r_psp_Ligand_Coulomb>
-11.9827024895987

> <r_psp_Ligand_Covalent>
20.4841090951235

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.45306639053572

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.6910324717227

> <r_psp_Ligand_vdW>
10.2924009749309

> <r_psp_Complex_Energy>
-34132.2470674384

> <r_psp_Complex_Coulomb>
-26481.2534811513

> <r_psp_Complex_Covalent>
4417.79056438072

> <r_psp_Complex_Hbond>
-550.328804302649

> <r_psp_Complex_Lipo>
-2174.16909234458

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5191.23379395541

> <r_psp_Complex_vdW>
-4056.79992607763

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.7179464699657

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.26035899410635

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868109459407

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.231199219468067

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.1769681235419

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
25.0300302116957

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-47.0792494764237

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.81857230928351

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.72785846392526

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.4464272589732

> <r_i_glide_lipo>
-4.70793532559075

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.04128056129195

> <r_i_glide_erotb>
0.719610024510208

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1507

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   322.409

> <r_qp_dipole>
     9.861

> <r_qp_SASA>
   623.828

> <r_qp_FOSA>
   309.976

> <r_qp_FISA>
   102.352

> <r_qp_PISA>
   211.500

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1079.757

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0900552

> <r_qp_ACxDN^.5/SA>
   0.0097177

> <r_qp_glob>
   0.8159266

> <r_qp_QPpolrz>
    37.794

> <r_qp_QPlogPC16>
    11.108

> <r_qp_QPlogPoct>
    19.723

> <r_qp_QPlogPw>
    10.756

> <r_qp_QPlogPo/w>
     3.706

> <r_qp_QPlogS>
    -5.647

> <r_qp_CIQPlogS>
    -4.949

> <r_qp_QPlogHERG>
    -5.519

> <r_qp_QPPCaco>
  1059.986

> <r_qp_QPlogBB>
    -0.582

> <r_qp_QPPMDCK>
   526.861

> <r_qp_QPlogKp>
    -2.469

> <r_qp_IP(eV)>
     8.451

> <r_qp_EA(eV)>
     0.724

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.598

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    76.848

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00246899103863725

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,490699
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
   -3.2828   -1.7036    0.1650 C   0  0  0  0  0  0
   -2.2371   -0.7792    0.0657 C   0  0  0  0  0  0
   -0.8678   -1.1688    0.0264 C   0  0  0  0  0  0
   -0.5645   -2.5405    0.1024 C   0  0  0  0  0  0
   -1.6030   -3.4645    0.2043 C   0  0  0  0  0  0
   -2.9317   -3.0515    0.2328 C   0  0  0  0  0  0
   -0.0765    0.0338   -0.0841 C   0  0  0  0  0  0
   -0.9762    1.1103   -0.0869 C   0  0  0  0  0  0
   -2.2529    0.5925   -0.0155 N   0  0  0  0  0  0
   -0.7154    2.5248   -0.2592 C   0  0  0  0  0  0
   -1.6590    3.3407    0.2530 N   0  0  0  0  0  0
    0.3077    2.9286   -0.8138 O   0  0  0  0  0  0
   -1.6333    4.8045    0.2203 C   0  0  0  0  0  0
   -1.8130    5.4347   -1.1870 C   0  0  0  0  0  0
   -1.8268    6.9764   -1.1763 C   0  0  0  0  0  0
   -2.8186    7.5463   -0.1494 C   0  0  0  0  0  0
   -2.5442    6.9907    1.2571 C   0  0  0  0  0  0
   -2.5515    5.4497    1.2863 C   0  0  0  0  0  0
   -4.3182   -1.3970    0.1910 H   0  0  0  0  0  0
    0.4596   -2.8826    0.0862 H   0  0  0  0  0  0
   -1.3734   -4.5184    0.2632 H   0  0  0  0  0  0
   -3.7111   -3.7953    0.3120 H   0  0  0  0  0  0
   -3.0694    1.1859   -0.0329 H   0  0  0  0  0  0
   -2.4978    2.9240    0.6290 H   0  0  0  0  0  0
   -0.6256    5.0926    0.5312 H   0  0  0  0  0  0
   -1.0278    5.0930   -1.8627 H   0  0  0  0  0  0
   -2.7604    5.0927   -1.6068 H   0  0  0  0  0  0
   -0.8242    7.3437   -0.9511 H   0  0  0  0  0  0
   -2.0679    7.3505   -2.1721 H   0  0  0  0  0  0
   -2.7568    8.6352   -0.1372 H   0  0  0  0  0  0
   -3.8389    7.3010   -0.4484 H   0  0  0  0  0  0
   -1.5761    7.3536    1.6060 H   0  0  0  0  0  0
   -3.2832    7.3777    1.9597 H   0  0  0  0  0  0
   -3.5772    5.1176    1.1162 H   0  0  0  0  0  0
   -2.2703    5.1079    2.2836 H   0  0  0  0  0  0
    4.3997    1.8705    1.4093 C   0  0  0  0  0  0
    3.5643    0.9289    0.5627 C   0  0  0  0  0  0
    2.1683    0.9326    0.6440 C   0  0  0  0  0  0
    1.4163    0.0719   -0.1658 C   0  0  0  0  0  0
    2.1138   -0.7897   -1.0209 C   0  0  0  0  0  0
    3.4675   -0.8102   -1.1179 N   0  0  0  0  0  0
    4.1707    0.0465   -0.3350 C   0  0  0  0  0  0
    3.8038    2.6978    1.7974 H   0  0  0  0  0  0
    5.2009    2.3062    0.8112 H   0  0  0  0  0  0
    4.8547    1.3340    2.2423 H   0  0  0  0  0  0
    1.6703    1.6016    1.3312 H   0  0  0  0  0  0
    1.5862   -1.4815   -1.6611 H   0  0  0  0  0  0
    5.2456    0.0122   -0.4378 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 42  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 38 46  1  0  0  0
 39 40  2  0  0  0
 40 41  1  0  0  0
 40 47  1  0  0  0
 41 42  2  0  0  0
 42 48  1  0  0  0
M  END
> <s_m_entry_id>
7824

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34112.3647463558

> <r_psp_Prime_Solv_GB>
-5190.13310710974

> <r_psp_Prime_Coulomb>
-26471.0680067485

> <r_psp_Prime_vdW>
-4046.58210330554

> <r_psp_Prime_Covalent>
4418.78244495102

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.97585323893

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.135586916577

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.054399694352

> <r_psp_Prime_Bond_SGB>
49969.540683693

> <r_psp_Prime_Angle_Covalent>
2222.98501778498

> <r_psp_Prime_Angle_SGB>
-21651.2675349021

> <r_psp_Prime_Torsion_Covalent>
1727.74302747169

> <r_psp_Prime_NB14_LJ>
4248.38374790039

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25571.999730807

> <r_psp_Prime_NB14_SGB>
-15626.7418128167

> <r_psp_Prime_NBShort_LJ>
-7880.07229983929

> <r_psp_Prime_NBShort_Lipo>
-2176.97585323893

> <r_psp_Prime_NBShort_Elec>
-53060.2171533517

> <r_psp_Prime_NBShort_SGB>
18024.0929990116

> <r_psp_Prime_NBLong_LJ>
-414.893551366638

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.1494157962

> <r_psp_Prime_NBLong_SGB>
-1164.80117216019

> <r_psp_Prime_Self_SGB>
-34740.9562699353

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
748

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKFtjSF1jM1tDSDNdKVtjSF1uW2NIXTMpYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0058

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0058

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
40.007953

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,490699-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
629

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.3170950374546

> <r_i_glide_ligand_efficiency>
-0.332683801498184

> <r_i_glide_ligand_efficiency_sa>
-0.972773335753033

> <r_i_glide_ligand_efficiency_ln>
-1.97140076710232

> <r_i_glide_gscore>
-8.3170950374546

> <r_i_glide_evdw>
-39.853343963623

> <r_i_glide_ecoul>
-1.08767819404602

> <r_i_glide_energy>
-40.9410221576691

> <r_i_glide_einternal>
2.61386442184448

> <r_i_glide_emodel>
-57.6784275278618

> <i_i_glide_confnum>
56

> <i_i_glide_posenum>
303

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
490699

> <s_rge_R1_s_m_title>
490699

> <s_rge_R1_s_m_entry_id>
16450

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.252

> <s_rge_R1_s_m_smiles>
[*]c1cc(C)cnc1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
179

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
252

> <r_rge_R1_r_sd_MW>
93.1265

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
12.89

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.1656

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1cccnc1

> <i_rge_R1_i_sd_canvasUID>
197

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1cccnc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
fb3b037102a372b485ab5cd1b1b562f706e6f7f8d2b1fa5846e436b0

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-40.740124943819

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.49757394725748

> <r_psp_MMGBSA_dG_Bind_Covalent>
7.86962897423018

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0379818333956337

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.8394054613864

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
27.0950827381112

> <r_psp_MMGBSA_dG_Bind_vdW>
-44.329875414021

> <r_psp_Lig_Strain_Energy>
10.505965436208

> <r_psp_Lig_Strain_Coulomb>
-1.60782861337032

> <r_psp_Lig_Strain_Covalent>
7.86982984234316

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0115145889741775

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.085969827810132

> <r_psp_Lig_Strain_vdW>
4.16950896839928

> <r_psp_Ligand_Energy>
23.6264193218004

> <r_psp_Ligand_Coulomb>
-5.65461885823213

> <r_psp_Ligand_Covalent>
20.5062901553832

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.61181544006126

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.6764094852624

> <r_psp_Ligand_vdW>
21.0629729499729

> <r_psp_Complex_Energy>
-34112.3647463558

> <r_psp_Complex_Coulomb>
-26471.0680067485

> <r_psp_Complex_Covalent>
4418.78244495102

> <r_psp_Complex_Hbond>
-550.135586916577

> <r_psp_Complex_Lipo>
-2176.97585323893

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.13310710974

> <r_psp_Complex_vdW>
-4046.58210330554

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-51.2460903799729

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.88974533392684

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0379818333954063

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.8278908724069

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
27.009112910303

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.499384382425

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.62960499775276

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.44440749662914

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.65663049471045

> <r_i_glide_lipo>
-4.5444248792866

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.29497624372275

> <r_i_glide_erotb>
0.678125012842797

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1370

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   333.432

> <r_qp_dipole>
     8.378

> <r_qp_SASA>
   655.166

> <r_qp_FOSA>
   324.626

> <r_qp_FISA>
    72.985

> <r_qp_PISA>
   257.555

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1137.631

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0617009

> <r_qp_ACxDN^.5/SA>
   0.0086342

> <r_qp_glob>
   0.8044173

> <r_qp_QPpolrz>
    40.549

> <r_qp_QPlogPC16>
    11.564

> <r_qp_QPlogPoct>
    19.013

> <r_qp_QPlogPw>
     9.972

> <r_qp_QPlogPo/w>
     4.349

> <r_qp_QPlogS>
    -6.259

> <r_qp_CIQPlogS>
    -5.173

> <r_qp_QPlogHERG>
    -5.925

> <r_qp_QPPCaco>
  2012.738

> <r_qp_QPlogBB>
    -0.309

> <r_qp_QPPMDCK>
  1053.678

> <r_qp_QPlogKp>
    -1.765

> <r_qp_IP(eV)>
     8.421

> <r_qp_EA(eV)>
     0.626

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.770

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    60.056

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00305663610066468

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,490699
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
   -3.4963   -1.2754    0.0000 C   0  0  0  0  0  0
   -2.2753   -0.5920   -0.0000 C   0  0  0  0  0  0
   -0.9836   -1.2041    0.0000 C   0  0  0  0  0  0
   -1.0305   -2.6238    0.0000 C   0  0  0  0  0  0
   -2.2344   -3.3244    0.0000 C   0  0  0  0  0  0
   -3.4469   -2.6603    0.0000 C   0  0  0  0  0  0
    0.0440   -0.1215    0.0000 C   0  0  0  0  0  0
   -0.7500    1.1032   -0.0000 C   0  0  0  0  0  0
   -2.0743    0.7415   -0.0000 N   0  0  0  0  0  0
   -0.4781    2.5692   -0.0001 C   0  0  0  0  0  0
   -1.5736    3.3682    0.0001 N   0  0  0  0  0  0
    0.6395    3.0745   -0.0004 O   0  0  0  0  0  0
   -1.6015    4.8345    0.0000 C   0  0  0  0  0  0
   -2.2451    5.4194   -1.2816 C   0  0  0  0  0  0
   -2.3612    6.9566   -1.2688 C   0  0  0  0  0  0
   -3.0568    7.4759    0.0000 C   0  0  0  0  0  0
   -2.3612    6.9566    1.2688 C   0  0  0  0  0  0
   -2.2451    5.4195    1.2816 C   0  0  0  0  0  0
   -4.4431   -0.7558   -0.0000 H   0  0  0  0  0  0
   -0.1870   -3.2628    0.0000 H   0  0  0  0  0  0
   -2.2233   -4.4049    0.0000 H   0  0  0  0  0  0
   -4.3657   -3.2279    0.0000 H   0  0  0  0  0  0
   -2.8043    1.4378   -0.0000 H   0  0  0  0  0  0
   -2.4804    2.9277    0.0001 H   0  0  0  0  0  0
   -0.5771    5.2142    0.0000 H   0  0  0  0  0  0
   -1.6751    5.1107   -2.1592 H   0  0  0  0  0  0
   -3.2480    5.0050   -1.3986 H   0  0  0  0  0  0
   -1.3637    7.3935   -1.3390 H   0  0  0  0  0  0
   -2.9019    7.2950   -2.1535 H   0  0  0  0  0  0
   -3.0655    8.5665   -0.0000 H   0  0  0  0  0  0
   -4.1016    7.1614   -0.0000 H   0  0  0  0  0  0
   -1.3637    7.3935    1.3390 H   0  0  0  0  0  0
   -2.9019    7.2950    2.1535 H   0  0  0  0  0  0
   -3.2481    5.0050    1.3986 H   0  0  0  0  0  0
   -1.6751    5.1107    2.1592 H   0  0  0  0  0  0
    2.1319   -2.8244   -0.0000 C   0  0  0  0  0  0
    2.5100   -1.3646   -0.0000 C   0  0  0  0  0  0
    3.8990   -1.1432   -0.0000 C   0  0  0  0  0  0
    4.4178    0.1418    0.0000 C   0  0  0  0  0  0
    3.5161    1.1877    0.0001 C   0  0  0  0  0  0
    2.1809    0.9807    0.0001 N   0  0  0  0  0  0
    1.6098   -0.2508    0.0000 C   0  0  0  0  0  0
    2.9967   -3.4900   -0.0000 H   0  0  0  0  0  0
    1.5805   -3.0559   -0.9101 H   0  0  0  0  0  0
    1.5805   -3.0559    0.9101 H   0  0  0  0  0  0
    4.5942   -1.9707   -0.0000 H   0  0  0  0  0  0
    5.4833    0.3180    0.0000 H   0  0  0  0  0  0
    3.8503    2.2147    0.0001 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 42  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 38 46  1  0  0  0
 39 40  2  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 41 42  2  0  0  0
M  END
> <s_m_entry_id>
7943

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34111.7833064495

> <r_psp_Prime_Solv_GB>
-5188.23882559964

> <r_psp_Prime_Coulomb>
-26471.0056340611

> <r_psp_Prime_vdW>
-4047.29831805287

> <r_psp_Prime_Covalent>
4419.67930974384

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.56019536946

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.107109122677

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.907165892779

> <r_psp_Prime_Bond_SGB>
49972.5835207183

> <r_psp_Prime_Angle_Covalent>
2225.31605112684

> <r_psp_Prime_Angle_SGB>
-21653.1578600274

> <r_psp_Prime_Torsion_Covalent>
1726.45609272422

> <r_psp_Prime_NB14_LJ>
4248.23423201707

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25579.8366889496

> <r_psp_Prime_NB14_SGB>
-15630.5261800357

> <r_psp_Prime_NBShort_LJ>
-7880.33609901605

> <r_psp_Prime_NBShort_Lipo>
-2178.56019536946

> <r_psp_Prime_NBShort_Elec>
-53068.5481732928

> <r_psp_Prime_NBShort_SGB>
18032.237888778

> <r_psp_Prime_NBLong_LJ>
-415.196451053895

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.7058502821

> <r_psp_Prime_NBLong_SGB>
-1166.6594034063

> <r_psp_Prime_Self_SGB>
-34742.7167916265

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
867

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11jMVtjSF1bY0hdW2NIXW5jMS1jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0043

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0043

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
73.041382

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,490699-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
631

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-9.4973183250938

> <r_i_glide_ligand_efficiency>
-0.379892733003752

> <r_i_glide_ligand_efficiency_sa>
-1.11081308872928

> <r_i_glide_ligand_efficiency_ln>
-2.25114905471068

> <r_i_glide_gscore>
-9.4973183250938

> <r_i_glide_evdw>
-40.6480026245117

> <r_i_glide_ecoul>
-1.32116031646729

> <r_i_glide_energy>
-41.969162940979

> <r_i_glide_einternal>
3.11787581443787

> <r_i_glide_emodel>
-57.6508634242365

> <i_i_glide_confnum>
71

> <i_i_glide_posenum>
365

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
490699

> <s_rge_R1_s_m_title>
490699

> <s_rge_R1_s_m_entry_id>
16452

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.252

> <s_rge_R1_s_m_smiles>
[*]c1c(C)cccn1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
179

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
252

> <r_rge_R1_r_sd_MW>
93.1265

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
12.89

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.1656

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1cccnc1

> <i_rge_R1_i_sd_canvasUID>
197

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1cccnc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
1ed32b87700bd77bd46c7151e8c135c70d368d30f75009be84355ef0

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-40.85538256984

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.42479541843204

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.71650623693313

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00950403949570955

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.9485745615689

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.9534966282299

> <r_psp_MMGBSA_dG_Bind_vdW>
-44.1425114154131

> <r_psp_Lig_Strain_Energy>
7.63955623588032

> <r_psp_Lig_Strain_Coulomb>
2.08035742093081

> <r_psp_Lig_Strain_Covalent>
4.71670710504636

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.226709673343605

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.634059046019459

> <r_psp_Lig_Strain_vdW>
1.24984108257902

> <r_psp_Ligand_Energy>
24.3231168541515

> <r_psp_Ligand_Coulomb>
-7.66502469968966

> <r_psp_Ligand_Covalent>
24.5562776855019

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.08698847041128

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.6405418652815

> <r_psp_Ligand_vdW>
20.159394204032

> <r_psp_Complex_Energy>
-34111.7833064495

> <r_psp_Complex_Coulomb>
-26471.0056340611

> <r_psp_Complex_Covalent>
4419.67930974384

> <r_psp_Complex_Hbond>
-550.107109122677

> <r_psp_Complex_Lipo>
-2178.56019536946

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.23882559964

> <r_psp_Complex_vdW>
-4047.29831805287

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.4949388056702

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.50515283940331

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00950403949548217

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.1752842349074

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
29.5875556742512

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-45.3923524979964

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.6342153027936

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.4513229541904

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.68395000606977

> <r_i_glide_lipo>
-5.66277334008316

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.28209581915775

> <r_i_glide_erotb>
0.678125012842797

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
51

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   333.432

> <r_qp_dipole>
     4.903

> <r_qp_SASA>
   644.353

> <r_qp_FOSA>
   299.433

> <r_qp_FISA>
    46.499

> <r_qp_PISA>
   298.421

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1126.923

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0213336

> <r_qp_ACxDN^.5/SA>
   0.0076817

> <r_qp_glob>
   0.8127763

> <r_qp_QPpolrz>
    40.511

> <r_qp_QPlogPC16>
    11.559

> <r_qp_QPlogPoct>
    18.142

> <r_qp_QPlogPw>
     9.552

> <r_qp_QPlogPo/w>
     4.711

> <r_qp_QPlogS>
    -6.234

> <r_qp_CIQPlogS>
    -5.353

> <r_qp_QPlogHERG>
    -5.985

> <r_qp_QPPCaco>
  3588.835

> <r_qp_QPlogBB>
    -0.026

> <r_qp_QPPMDCK>
  1968.743

> <r_qp_QPlogKp>
    -1.133

> <r_qp_IP(eV)>
     8.181

> <r_qp_EA(eV)>
     0.601

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.832

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    52.198

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0143106478469308

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,490752
                    3D
 Structure written by MMmdl.
 50 53  0  0  1  0            999 V2000
   -3.3002   -1.7007    0.8401 C   0  0  0  0  0  0
   -2.2791   -0.7661    0.6350 C   0  0  0  0  0  0
   -0.9358   -1.1509    0.3577 C   0  0  0  0  0  0
   -0.6321   -2.5207    0.2761 C   0  0  0  0  0  0
   -1.6483   -3.4533    0.4771 C   0  0  0  0  0  0
   -2.9514   -3.0487    0.7545 C   0  0  0  0  0  0
   -0.1758    0.0635    0.2202 C   0  0  0  0  0  0
   -1.0498    1.1363    0.3759 C   0  0  0  0  0  0
   -2.2984    0.6116    0.6451 N   0  0  0  0  0  0
   -0.7446    2.5506    0.3515 C   0  0  0  0  0  0
   -1.8176    3.3674    0.3276 N   0  0  0  0  0  0
    0.4198    2.9533    0.3644 O   0  0  0  0  0  0
   -1.7792    4.8310    0.2943 C   0  0  0  0  0  0
   -1.2341    5.4442   -1.0238 C   0  0  0  0  0  0
   -1.2556    6.9854   -1.0443 C   0  0  0  0  0  0
   -2.6312    7.5558   -0.6630 C   0  0  0  0  0  0
   -3.0983    7.0193    0.6996 C   0  0  0  0  0  0
   -3.1106    5.4786    0.7465 C   0  0  0  0  0  0
   -4.3160   -1.4015    1.0528 H   0  0  0  0  0  0
    0.3721   -2.8533    0.0589 H   0  0  0  0  0  0
   -1.4216   -4.5077    0.4164 H   0  0  0  0  0  0
   -3.7129   -3.8001    0.9051 H   0  0  0  0  0  0
   -3.0983    1.2022    0.8197 H   0  0  0  0  0  0
   -2.7294    2.9508    0.2130 H   0  0  0  0  0  0
   -1.0644    5.1306    1.0653 H   0  0  0  0  0  0
   -0.2155    5.1026   -1.2126 H   0  0  0  0  0  0
   -1.8441    5.0883   -1.8557 H   0  0  0  0  0  0
   -0.5033    7.3648   -0.3508 H   0  0  0  0  0  0
   -0.9650    7.3461   -2.0318 H   0  0  0  0  0  0
   -2.5882    8.6454   -0.6386 H   0  0  0  0  0  0
   -3.3620    7.2957   -1.4306 H   0  0  0  0  0  0
   -2.4401    7.3989    1.4827 H   0  0  0  0  0  0
   -4.0928    7.4045    0.9285 H   0  0  0  0  0  0
   -3.9108    5.1325    0.0901 H   0  0  0  0  0  0
   -3.3662    5.1517    1.7556 H   0  0  0  0  0  0
    1.1645    0.1588   -0.0455 O   0  0  0  0  0  0
    1.9886   -0.3173    1.0126 C   0  0  0  0  0  0
    3.4588   -0.0197    0.6633 C   0  0  0  0  0  0
    4.0243   -0.8021   -0.5351 C   0  0  0  0  0  0
    3.9347    1.4013    0.8618 C   0  0  0  0  0  0
    4.3953    0.3050    1.8048 C   0  0  0  0  0  0
    1.7090    0.1707    1.9500 H   0  0  0  0  0  0
    1.8572   -1.3896    1.1627 H   0  0  0  0  0  0
    5.0651   -0.5452   -0.7369 H   0  0  0  0  0  0
    3.4559   -0.5930   -1.4416 H   0  0  0  0  0  0
    3.9820   -1.8764   -0.3538 H   0  0  0  0  0  0
    4.6439    1.8213    0.1479 H   0  0  0  0  0  0
    3.2220    2.1463    1.2182 H   0  0  0  0  0  0
    4.0103    0.2875    2.8249 H   0  0  0  0  0  0
    5.4278   -0.0413    1.7504 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 42  1  0  0  0
 37 43  1  0  0  0
 38 41  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 39 44  1  0  0  0
 39 45  1  0  0  0
 39 46  1  0  0  0
 40 41  1  0  0  0
 40 47  1  0  0  0
 40 48  1  0  0  0
 41 49  1  0  0  0
 41 50  1  0  0  0
M  END
> <s_m_entry_id>
7974

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34111.1011654376

> <r_psp_Prime_Solv_GB>
-5185.75368239239

> <r_psp_Prime_Coulomb>
-26456.8188576264

> <r_psp_Prime_vdW>
-4057.06416380088

> <r_psp_Prime_Covalent>
4411.78715839328

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.90114603161

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.097939992007

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.505976232431

> <r_psp_Prime_Bond_SGB>
49966.9979026811

> <r_psp_Prime_Angle_Covalent>
2220.68341348249

> <r_psp_Prime_Angle_SGB>
-21645.6201360762

> <r_psp_Prime_Torsion_Covalent>
1724.59776867836

> <r_psp_Prime_NB14_LJ>
4239.66166031949

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25582.2216998566

> <r_psp_Prime_NB14_SGB>
-15628.904550115

> <r_psp_Prime_NBShort_LJ>
-7881.84704894372

> <r_psp_Prime_NBShort_Lipo>
-2176.90114603161

> <r_psp_Prime_NBShort_Elec>
-53056.4364030337

> <r_psp_Prime_NBShort_SGB>
18022.8705008921

> <r_psp_Prime_NBLong_LJ>
-414.878775176638

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.39584555073

> <r_psp_Prime_NBLong_SGB>
-1161.51631510753

> <r_psp_Prime_Self_SGB>
-34739.5810846669

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
898

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE9bQ0gyXUMzKFtDSDNdKVtDSDJdW0NIMl0zKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
29.862928

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,490752-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1567

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-7.88862177533974

> <r_i_glide_ligand_efficiency>
-0.328692573972489

> <r_i_glide_ligand_efficiency_sa>
-0.948113446145732

> <r_i_glide_ligand_efficiency_ln>
-1.88810917610479

> <r_i_glide_gscore>
-7.88862177533974

> <r_i_glide_evdw>
-41.5869407653809

> <r_i_glide_ecoul>
-1.40294778347015

> <r_i_glide_energy>
-42.989888548851

> <r_i_glide_einternal>
6.19103956222534

> <r_i_glide_emodel>
-58.8502967545398

> <i_i_glide_confnum>
141

> <i_i_glide_posenum>
356

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
490752

> <s_rge_R1_s_m_title>
490752

> <s_rge_R1_s_m_entry_id>
17289

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.666

> <s_rge_R1_s_m_smiles>
[*]OCC1(C)CC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
538

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
666

> <r_rge_R1_r_sd_MW>
86.1323

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.7359

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCC1(C)CC1

> <i_rge_R1_i_sd_canvasUID>
607

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCC1(C)CC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
0238ceeb4a756f34b851c182dea320e965d043699c978f823dda6129

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-42.9546652987847

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.35753518119236

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.2356023905395

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.000334908825720959

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.3904590556081

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
30.1381117076671

> <r_psp_MMGBSA_dG_Bind_vdW>
-44.5800502512684

> <r_psp_Lig_Strain_Energy>
4.44151282373659

> <r_psp_Lig_Strain_Coulomb>
-0.0733923191658832

> <r_psp_Lig_Strain_Covalent>
2.23580325865169

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0310728475607305

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.056310804885868

> <r_psp_Lig_Strain_vdW>
2.25386392692566

> <r_psp_Ligand_Energy>
27.1045405949993

> <r_psp_Ligand_Coulomb>
8.45449149778089

> <r_psp_Ligand_Covalent>
19.1450301813328

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.9860546385254

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.34001373747162

> <r_psp_Ligand_vdW>
10.8310872918826

> <r_psp_Complex_Energy>
-34111.1011654376

> <r_psp_Complex_Coulomb>
-26456.8188576264

> <r_psp_Complex_Covalent>
4411.78715839328

> <r_psp_Complex_Hbond>
-550.097939992007

> <r_psp_Complex_Lipo>
-2176.90114603161

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5185.75368239239

> <r_psp_Complex_vdW>
-4057.06416380088

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-47.3961781224716

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.2841428620668

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.000334908825493585

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.359386208042

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
30.0818009027826

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.8339141781985

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.78977772078269

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.68466658117404

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.2810224671537

> <r_i_glide_lipo>
-4.72030724691748

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.93454817960101

> <r_i_glide_erotb>
1.05602285696832

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1964

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   326.438

> <r_qp_dipole>
     6.580

> <r_qp_SASA>
   657.572

> <r_qp_FOSA>
   439.945

> <r_qp_FISA>
    44.621

> <r_qp_PISA>
   173.006

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1149.342

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0376689

> <r_qp_ACxDN^.5/SA>
   0.0069896

> <r_qp_glob>
   0.8069644

> <r_qp_QPpolrz>
    38.284

> <r_qp_QPlogPC16>
    10.880

> <r_qp_QPlogPoct>
    17.121

> <r_qp_QPlogPw>
     7.810

> <r_qp_QPlogPo/w>
     4.815

> <r_qp_QPlogS>
    -6.058

> <r_qp_CIQPlogS>
    -4.747

> <r_qp_QPlogHERG>
    -5.481

> <r_qp_QPPCaco>
  3739.051

> <r_qp_QPlogBB>
    -0.195

> <r_qp_QPPMDCK>
  2057.961

> <r_qp_QPlogKp>
    -1.252

> <r_qp_IP(eV)>
     8.384

> <r_qp_EA(eV)>
     0.467

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.806

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    57.322

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0159755453457023

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,490752
                    3D
 Structure written by MMmdl.
 50 53  0  0  1  0            999 V2000
   -3.2785    1.7616   -0.4431 C   0  0  0  0  0  0
   -2.2383    0.8310   -0.3446 C   0  0  0  0  0  0
   -0.8827    1.2129   -0.1385 C   0  0  0  0  0  0
   -0.5861    2.5836   -0.0350 C   0  0  0  0  0  0
   -1.6187    3.5145   -0.1300 C   0  0  0  0  0  0
   -2.9350    3.1085   -0.3290 C   0  0  0  0  0  0
   -0.0874    0.0106   -0.0823 C   0  0  0  0  0  0
   -0.9770   -1.0582   -0.2534 C   0  0  0  0  0  0
   -2.2445   -0.5403   -0.4197 N   0  0  0  0  0  0
   -0.6912   -2.4729   -0.3549 C   0  0  0  0  0  0
   -1.7163   -3.2828   -0.0208 N   0  0  0  0  0  0
    0.4087   -2.8840   -0.7261 O   0  0  0  0  0  0
   -1.6773   -4.7467   -0.0101 C   0  0  0  0  0  0
   -0.7665   -5.3677    1.0830 C   0  0  0  0  0  0
   -0.7849   -6.9086    1.1000 C   0  0  0  0  0  0
   -2.2133   -7.4743    1.1451 C   0  0  0  0  0  0
   -3.0645   -6.9309   -0.0139 C   0  0  0  0  0  0
   -3.0850   -5.3897   -0.0505 C   0  0  0  0  0  0
   -4.3036    1.4603   -0.6008 H   0  0  0  0  0  0
    0.4288    2.9180    0.1200 H   0  0  0  0  0  0
   -1.3945    4.5679   -0.0483 H   0  0  0  0  0  0
   -3.7103    3.8574   -0.3988 H   0  0  0  0  0  0
   -3.0455   -1.1335   -0.5807 H   0  0  0  0  0  0
   -2.5484   -2.8619    0.3652 H   0  0  0  0  0  0
   -1.2248   -5.0434   -0.9601 H   0  0  0  0  0  0
    0.2628   -5.0276    0.9626 H   0  0  0  0  0  0
   -1.1006   -5.0160    2.0604 H   0  0  0  0  0  0
   -0.2756   -7.2842    0.2111 H   0  0  0  0  0  0
   -0.2132   -7.2755    1.9533 H   0  0  0  0  0  0
   -2.1834   -8.5638    1.1058 H   0  0  0  0  0  0
   -2.6805   -7.2150    2.0965 H   0  0  0  0  0  0
   -2.6721   -7.3095   -0.9590 H   0  0  0  0  0  0
   -4.0831   -7.3128    0.0647 H   0  0  0  0  0  0
   -3.6555   -5.0445    0.8135 H   0  0  0  0  0  0
   -3.6251   -5.0586   -0.9389 H   0  0  0  0  0  0
    0.0676    0.9379    2.9167 O   0  0  0  0  0  0
    1.4378    1.0065    2.5785 C   0  0  0  0  0  0
    1.8465   -0.1430    1.6264 C   0  0  0  0  0  0
    1.4199   -0.0185    0.1389 C   0  0  0  0  0  0
    1.8774   -1.5397    2.2258 C   0  0  0  0  0  0
    3.1691   -0.8333    1.9118 C   0  0  0  0  0  0
   -0.1425    1.6774    3.4912 H   0  0  0  0  0  0
    1.6425    1.9755    2.1235 H   0  0  0  0  0  0
    1.9979    0.9659    3.5136 H   0  0  0  0  0  0
    1.8674   -0.8268   -0.4391 H   0  0  0  0  0  0
    1.8738    0.8812   -0.2777 H   0  0  0  0  0  0
    1.5814   -1.6673    3.2675 H   0  0  0  0  0  0
    1.5845   -2.3916    1.6139 H   0  0  0  0  0  0
    3.7711   -1.1816    1.0720 H   0  0  0  0  0  0
    3.7877   -0.4716    2.7335 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 37 38  1  0  0  0
 37 43  1  0  0  0
 37 44  1  0  0  0
 38 41  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 39 45  1  0  0  0
 39 46  1  0  0  0
 40 41  1  0  0  0
 40 47  1  0  0  0
 40 48  1  0  0  0
 41 49  1  0  0  0
 41 50  1  0  0  0
M  END
> <s_m_entry_id>
7569

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34122.6184060147

> <r_psp_Prime_Solv_GB>
-5189.30742983451

> <r_psp_Prime_Coulomb>
-26467.4141347803

> <r_psp_Prime_vdW>
-4053.51755246864

> <r_psp_Prime_Covalent>
4412.71342196034

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.18733042988

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.652846474182

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.173253636997

> <r_psp_Prime_Bond_SGB>
49976.2871068399

> <r_psp_Prime_Angle_Covalent>
2226.04418704723

> <r_psp_Prime_Angle_SGB>
-21649.4557878353

> <r_psp_Prime_Torsion_Covalent>
1719.49598127612

> <r_psp_Prime_NB14_LJ>
4238.7129272764

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25603.3331419366

> <r_psp_Prime_NB14_SGB>
-15633.8785340693

> <r_psp_Prime_NBShort_LJ>
-7877.50525602152

> <r_psp_Prime_NBShort_Lipo>
-2178.18733042988

> <r_psp_Prime_NBShort_Elec>
-53086.0790732703

> <r_psp_Prime_NBShort_SGB>
18030.7154886675

> <r_psp_Prime_NBLong_LJ>
-414.725223723524

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1015.33179655332

> <r_psp_Prime_NBLong_SGB>
-1166.39694446876

> <r_psp_Prime_Self_SGB>
-34746.5787589686

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
493

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdQzMoW0NIMl1bT0hdKVtDSDJdW0NIMl0zKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
29.426354

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,490752-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1568

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-8.68929941510456

> <r_i_glide_ligand_efficiency>
-0.362054142296023

> <r_i_glide_ligand_efficiency_sa>
-1.04434486120259

> <r_i_glide_ligand_efficiency_ln>
-2.07974807600335

> <r_i_glide_gscore>
-8.68929941510456

> <r_i_glide_evdw>
-37.6914939880371

> <r_i_glide_ecoul>
-1.54743659496307

> <r_i_glide_energy>
-39.2389305830002

> <r_i_glide_einternal>
4.60780191421509

> <r_i_glide_emodel>
-56.7755338747031

> <i_i_glide_confnum>
47

> <i_i_glide_posenum>
73

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
490752

> <s_rge_R1_s_m_title>
490752

> <s_rge_R1_s_m_entry_id>
17290

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.666

> <s_rge_R1_s_m_smiles>
[*]CC1(CO)CC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
538

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
666

> <r_rge_R1_r_sd_MW>
86.1323

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.7359

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCC1(C)CC1

> <i_rge_R1_i_sd_canvasUID>
607

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCC1(C)CC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
ab29660ed816e24c2274af89ca8773b570b7ec4de7c9639d1675545e

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-45.1535402363661

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-11.1129620670763

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.88983499698315

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.555241391001459

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.4720981649848

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
29.255785808642

> <r_psp_MMGBSA_dG_Bind_vdW>
-41.1588594188415

> <r_psp_Lig_Strain_Energy>
6.58222761125884

> <r_psp_Lig_Strain_Coulomb>
-1.02740230921387

> <r_psp_Lig_Strain_Covalent>
3.89003586509491

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.107183061108983

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.645541424906099

> <r_psp_Lig_Strain_vdW>
2.96686956936265

> <r_psp_Ligand_Energy>
17.7861749554165

> <r_psp_Ligand_Coulomb>
2.61464122976336

> <r_psp_Ligand_Covalent>
18.4170611419464

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.19059992741924

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.011435280561

> <r_psp_Ligand_vdW>
10.956507791687

> <r_psp_Complex_Energy>
-34122.6184060147

> <r_psp_Complex_Coulomb>
-26467.4141347803

> <r_psp_Complex_Covalent>
4412.71342196034

> <r_psp_Complex_Hbond>
-550.652846474182

> <r_psp_Complex_Lipo>
-2178.18733042988

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.30742983451

> <r_psp_Complex_vdW>
-4053.51755246864

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-51.7357678475746

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-10.085559757903

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.555241391001232

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.5792812260884

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.6102443837372

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-44.1257289882092

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.88139750984859

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.82209626477288

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.8073141395131

> <r_i_glide_lipo>
-5.3319620270686

> <r_i_glide_hbond>
-0.113282772876319

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.18338728348164

> <r_i_glide_erotb>
1.05602285696832

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
721

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   326.438

> <r_qp_dipole>
     4.980

> <r_qp_SASA>
   618.543

> <r_qp_FOSA>
   380.011

> <r_qp_FISA>
    80.120

> <r_qp_PISA>
   158.412

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1104.173

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0224651

> <r_qp_ACxDN^.5/SA>
   0.0117609

> <r_qp_glob>
   0.8352562

> <r_qp_QPpolrz>
    35.695

> <r_qp_QPlogPC16>
    10.831

> <r_qp_QPlogPoct>
    18.188

> <r_qp_QPlogPw>
    10.038

> <r_qp_QPlogPo/w>
     3.706

> <r_qp_QPlogS>
    -4.733

> <r_qp_CIQPlogS>
    -4.302

> <r_qp_QPlogHERG>
    -4.953

> <r_qp_QPPCaco>
  1722.335

> <r_qp_QPlogBB>
    -0.564

> <r_qp_QPPMDCK>
   890.359

> <r_qp_QPlogKp>
    -1.862

> <r_qp_IP(eV)>
     8.224

> <r_qp_EA(eV)>
     0.242

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.401

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    67.246

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.082848703361743

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,490931
                    3D
 Structure written by MMmdl.
 49 52  0  0  1  0            999 V2000
   -3.3515   -1.7700   -0.0596 C   0  0  0  0  0  0
   -2.2820   -0.8676   -0.0768 C   0  0  0  0  0  0
   -0.9267   -1.2967   -0.1539 C   0  0  0  0  0  0
   -0.6543   -2.6738   -0.2144 C   0  0  0  0  0  0
   -1.7185   -3.5735   -0.1971 C   0  0  0  0  0  0
   -3.0358   -3.1279   -0.1214 C   0  0  0  0  0  0
   -0.1286   -0.1048   -0.1516 C   0  0  0  0  0  0
   -0.9683    1.0082   -0.0636 C   0  0  0  0  0  0
   -2.2580    0.5113   -0.0228 N   0  0  0  0  0  0
   -0.6357    2.4180    0.0253 C   0  0  0  0  0  0
   -1.6877    3.2606   -0.0271 N   0  0  0  0  0  0
    0.5298    2.7952    0.1545 O   0  0  0  0  0  0
   -1.6152    4.7219    0.0335 C   0  0  0  0  0  0
   -0.9920    5.3970   -1.2175 C   0  0  0  0  0  0
   -0.9763    6.9368   -1.1463 C   0  0  0  0  0  0
   -2.3537    7.5209   -0.7931 C   0  0  0  0  0  0
   -2.8971    6.9158    0.5114 C   0  0  0  0  0  0
   -2.9512    5.3762    0.4611 C   0  0  0  0  0  0
   -4.3783   -1.4401    0.0006 H   0  0  0  0  0  0
    0.3625   -3.0334   -0.2743 H   0  0  0  0  0  0
   -1.5189   -4.6341   -0.2441 H   0  0  0  0  0  0
   -3.8349   -3.8547   -0.1097 H   0  0  0  0  0  0
   -3.0591    1.1215    0.0486 H   0  0  0  0  0  0
   -2.5985    2.8752   -0.2272 H   0  0  0  0  0  0
   -0.9328    4.9574    0.8547 H   0  0  0  0  0  0
    0.0264    5.0399   -1.3766 H   0  0  0  0  0  0
   -1.5684    5.1068   -2.0973 H   0  0  0  0  0  0
   -0.2479    7.2545   -0.3986 H   0  0  0  0  0  0
   -0.6324    7.3474   -2.0965 H   0  0  0  0  0  0
   -2.2838    8.6053   -0.6989 H   0  0  0  0  0  0
   -3.0544    7.3290   -1.6070 H   0  0  0  0  0  0
   -2.2656    7.2277    1.3449 H   0  0  0  0  0  0
   -3.8905    7.3149    0.7200 H   0  0  0  0  0  0
   -3.7274    5.0928   -0.2518 H   0  0  0  0  0  0
   -3.2624    4.9951    1.4351 H   0  0  0  0  0  0
    2.7829   -1.0431    3.2353 C   0  0  0  0  0  0
    1.6705   -0.9847    2.1742 C   0  0  0  0  0  0
    2.1266   -0.4839    0.8073 C   0  0  0  0  0  0
    3.3824   -0.3691    0.4259 N   0  0  0  0  0  0
    3.3370    0.0988   -0.8085 C   0  0  0  0  0  0
    2.0351    0.2829   -1.2401 C   0  0  0  0  0  0
    1.2470   -0.1053   -0.1875 N   0  0  0  0  0  0
    2.3901   -1.3832    4.1937 H   0  0  0  0  0  0
    3.2324   -0.0617    3.3912 H   0  0  0  0  0  0
    3.5772   -1.7301    2.9409 H   0  0  0  0  0  0
    1.2288   -1.9767    2.0758 H   0  0  0  0  0  0
    0.8728   -0.3454    2.5548 H   0  0  0  0  0  0
    4.2334    0.2988   -1.3768 H   0  0  0  0  0  0
    1.6089    0.6407   -2.1659 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 46  1  0  0  0
 37 47  1  0  0  0
 38 42  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 40 41  2  0  0  0
 40 48  1  0  0  0
 41 42  1  0  0  0
 41 49  1  0  0  0
M  END
> <s_m_entry_id>
7860

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34117.0283280745

> <r_psp_Prime_Solv_GB>
-5192.08675509259

> <r_psp_Prime_Coulomb>
-26461.7359658717

> <r_psp_Prime_vdW>
-4064.31918285913

> <r_psp_Prime_Covalent>
4421.52669947541

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2174.06298465576

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.097605083181

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.073323796257

> <r_psp_Prime_Bond_SGB>
49973.0250245739

> <r_psp_Prime_Angle_Covalent>
2226.15016172754

> <r_psp_Prime_Angle_SGB>
-21652.9108433945

> <r_psp_Prime_Torsion_Covalent>
1727.30321395161

> <r_psp_Prime_NB14_LJ>
4236.95583906397

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25589.4099816108

> <r_psp_Prime_NB14_SGB>
-15631.4752577692

> <r_psp_Prime_NBShort_LJ>
-7886.57211776741

> <r_psp_Prime_NBShort_Lipo>
-2174.06298465576

> <r_psp_Prime_NBShort_Elec>
-53071.5599879763

> <r_psp_Prime_NBShort_SGB>
18026.7564175507

> <r_psp_Prime_NBLong_LJ>
-414.702904155693

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1020.41404049384

> <r_psp_Prime_NBLong_SGB>
-1165.60518966606

> <r_psp_Prime_Self_SGB>
-34741.8769063874

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
784

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11bQ0gyXWMxbltjSF1bY0hdbjEtYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.1033

> <r_epik_Ionization_Penalty_Charging>
  0.1033

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0933

> <r_epik_Charging_Adjusted_Penalty>
0.196607894388769

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
33.333792

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,490931-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
635

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-7.89960508135644

> <r_i_glide_ligand_efficiency>
-0.315984203254257

> <r_i_glide_ligand_efficiency_sa>
-0.923943414319155

> <r_i_glide_ligand_efficiency_ln>
-1.87244313634266

> <r_i_glide_gscore>
-7.99290508135644

> <r_i_glide_evdw>
-42.5414733886719

> <r_i_glide_ecoul>
-0.24376018345356

> <r_i_glide_energy>
-42.7852335721254

> <r_i_glide_einternal>
1.6975405216217

> <r_i_glide_emodel>
-62.3090109805905

> <i_i_glide_confnum>
63

> <i_i_glide_posenum>
29

> <r_i_glide_eff_state_penalty>
0.0933

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
490931

> <s_rge_R1_s_m_title>
490931

> <s_rge_R1_s_m_entry_id>
16456

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.253

> <s_rge_R1_s_m_smiles>
[*]n1ccnc1CC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
180

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
253

> <r_rge_R1_r_sd_MW>
96.1304

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
28.68

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.1743

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CCc1ncc[nH]1

> <i_rge_R1_i_sd_canvasUID>
198

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CCc1ncc[nH]1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
b1cb8702356eb3e94ddac7cb45379ffff101e56e28ed0938e116f5d8

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-36.8374021447089

> <r_psp_MMGBSA_dG_Bind_Coulomb>
4.10818143520009

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.91932651752541

> <r_psp_MMGBSA_dG_Bind_Hbond>
-2.27373675443232e-013

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.0747965216656

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
25.6520196213214

> <r_psp_MMGBSA_dG_Bind_vdW>
-49.4421331969938

> <r_psp_Lig_Strain_Energy>
7.11127399358955

> <r_psp_Lig_Strain_Coulomb>
-1.79767917837234

> <r_psp_Lig_Strain_Covalent>
4.91952738563748

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.105261895809202

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.530360601860238

> <r_psp_Lig_Strain_vdW>
3.56432708027335

> <r_psp_Ligand_Energy>
15.0601148040011

> <r_psp_Ligand_Coulomb>
-6.92833336389089

> <r_psp_Ligand_Covalent>
26.2008471364741

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.46355579661298

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.1869943513223

> <r_psp_Ligand_vdW>
8.4381511793532

> <r_psp_Complex_Energy>
-34117.0283280745

> <r_psp_Complex_Coulomb>
-26461.7359658717

> <r_psp_Complex_Covalent>
4421.52669947541

> <r_psp_Complex_Hbond>
-550.097605083181

> <r_psp_Complex_Lipo>
-2174.06298465576

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5192.08675509259

> <r_psp_Complex_vdW>
-4064.31918285913

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-43.9486761382504

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
5.90586061352951

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.9695346258513

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
25.1216590194636

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-53.0064602772718

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.47349608578836

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.21024412868253

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.73156823615678

> <r_i_glide_lipo>
-3.72209670478078

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.77461497667756

> <r_i_glide_erotb>
0.667444297053534

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1957

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   336.436

> <r_qp_dipole>
    11.635

> <r_qp_SASA>
   658.879

> <r_qp_FOSA>
   350.082

> <r_qp_FISA>
    64.802

> <r_qp_PISA>
   243.995

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1147.254

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.1180057

> <r_qp_ACxDN^.5/SA>
   0.0085856

> <r_qp_glob>
   0.8043879

> <r_qp_QPpolrz>
    40.163

> <r_qp_QPlogPC16>
    11.504

> <r_qp_QPlogPoct>
    19.556

> <r_qp_QPlogPw>
     9.613

> <r_qp_QPlogPo/w>
     4.450

> <r_qp_QPlogS>
    -6.175

> <r_qp_CIQPlogS>
    -5.173

> <r_qp_QPlogHERG>
    -5.861

> <r_qp_QPPCaco>
  2406.474

> <r_qp_QPlogBB>
    -0.285

> <r_qp_QPPMDCK>
  1278.139

> <r_qp_QPlogKp>
    -1.566

> <r_qp_IP(eV)>
     8.600

> <r_qp_EA(eV)>
     1.016

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.754

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    62.116

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00610199696851401

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,491019
                    3D
 Structure written by MMmdl.
 53 55  0  0  1  0            999 V2000
   -0.9336    5.0862    0.2592 C   0  0  0  0  0  0
   -1.1590    3.7063    0.2056 C   0  0  0  0  0  0
   -0.1008    2.7509    0.1513 C   0  0  0  0  0  0
    1.2227    3.2361    0.1577 C   0  0  0  0  0  0
    1.4504    4.6096    0.2122 C   0  0  0  0  0  0
    0.3934    5.5121    0.2609 C   0  0  0  0  0  0
   -0.7194    1.4416    0.0975 C   0  0  0  0  0  0
   -2.1045    1.6351    0.1436 C   0  0  0  0  0  0
   -2.3346    2.9942    0.1918 N   0  0  0  0  0  0
   -3.1639    0.6418    0.0985 C   0  0  0  0  0  0
   -4.4060    1.1141    0.3314 N   0  0  0  0  0  0
   -2.9207   -0.5463   -0.1200 O   0  0  0  0  0  0
   -5.6378    0.3218    0.3300 C   0  0  0  0  0  0
   -6.7959    1.0048    1.0971 C   0  0  0  0  0  0
   -8.1078    0.1955    1.0874 C   0  0  0  0  0  0
   -8.5241   -0.2197   -0.3329 C   0  0  0  0  0  0
   -7.3996   -0.9950   -1.0380 C   0  0  0  0  0  0
   -6.0727   -0.2107   -1.0620 C   0  0  0  0  0  0
   -1.7453    5.7977    0.2985 H   0  0  0  0  0  0
    2.0677    2.5675    0.1226 H   0  0  0  0  0  0
    2.4650    4.9807    0.2166 H   0  0  0  0  0  0
    0.6071    6.5702    0.3017 H   0  0  0  0  0  0
   -3.2690    3.3755    0.2153 H   0  0  0  0  0  0
   -4.5263    2.1106    0.4325 H   0  0  0  0  0  0
   -5.4218   -0.5726    0.9205 H   0  0  0  0  0  0
   -6.5011    1.1994    2.1296 H   0  0  0  0  0  0
   -6.9999    1.9739    0.6386 H   0  0  0  0  0  0
   -7.9860   -0.6967    1.7038 H   0  0  0  0  0  0
   -8.9047    0.7768    1.5527 H   0  0  0  0  0  0
   -9.4274   -0.8298   -0.2921 H   0  0  0  0  0  0
   -8.7802    0.6670   -0.9149 H   0  0  0  0  0  0
   -7.2451   -1.9484   -0.5303 H   0  0  0  0  0  0
   -7.7017   -1.2416   -2.0568 H   0  0  0  0  0  0
   -6.1955    0.6362   -1.7391 H   0  0  0  0  0  0
   -5.2945   -0.8450   -1.4890 H   0  0  0  0  0  0
   -0.0462    0.2422    0.0215 N   0  0  0  0  0  0
    1.3870   -0.0003   -0.0457 C   0  0  0  0  0  0
    1.7588   -1.4939   -0.2116 C   0  0  1  0  0  0
    1.3814   -2.3184    1.0356 C   0  0  0  0  0  0
    1.1943   -2.1410   -1.5015 C   0  0  0  0  0  0
    1.6491   -1.4662   -2.8058 C   0  0  0  0  0  0
    2.8468   -1.5342   -0.2869 H   0  0  0  0  0  0
   -0.5756   -0.6186    0.0114 H   0  0  0  0  0  0
    1.8050    0.5709   -0.8746 H   0  0  0  0  0  0
    1.8474    0.3823    0.8661 H   0  0  0  0  0  0
    0.3012   -2.3489    1.1852 H   0  0  0  0  0  0
    1.8283   -1.8989    1.9375 H   0  0  0  0  0  0
    1.7309   -3.3479    0.9500 H   0  0  0  0  0  0
    1.4977   -3.1885   -1.5372 H   0  0  0  0  0  0
    0.1037   -2.1517   -1.4669 H   0  0  0  0  0  0
    1.2847   -2.0168   -3.6734 H   0  0  0  0  0  0
    2.7366   -1.4263   -2.8731 H   0  0  0  0  0  0
    1.2685   -0.4478   -2.8856 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 42  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
 41 53  1  0  0  0
M  END
> <s_m_entry_id>
7955

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34091.4793158289

> <r_psp_Prime_Solv_GB>
-5194.52521112159

> <r_psp_Prime_Coulomb>
-26463.3931177322

> <r_psp_Prime_vdW>
-4030.19960951099

> <r_psp_Prime_Covalent>
4423.58427332287

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2180.38996821885

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.097722145033

> <r_psp_Prime_Packing>
-56.0500688628112

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.472443752479

> <r_psp_Prime_Bond_SGB>
49964.8499764584

> <r_psp_Prime_Angle_Covalent>
2226.02957509353

> <r_psp_Prime_Angle_SGB>
-21648.4150394613

> <r_psp_Prime_Torsion_Covalent>
1730.08225447686

> <r_psp_Prime_NB14_LJ>
4240.36290512696

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25572.9316768938

> <r_psp_Prime_NB14_SGB>
-15624.6254805792

> <r_psp_Prime_NBShort_LJ>
-7855.51171864207

> <r_psp_Prime_NBShort_Lipo>
-2180.38996821885

> <r_psp_Prime_NBShort_Elec>
-53053.3557587511

> <r_psp_Prime_NBShort_SGB>
18016.6064364455

> <r_psp_Prime_NBLong_LJ>
-415.050795995879

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.0309641252

> <r_psp_Prime_NBLong_SGB>
-1165.58361729626

> <r_psp_Prime_Self_SGB>
-34737.3574866887

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
879

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtOSF1bQ0gyXVtDQEBIXShbQ0gzXSlbQ0gyXVtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
36.338146

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,491019-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2287

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-6.55322202481939

> <r_i_glide_ligand_efficiency>
-0.273050917700808

> <r_i_glide_ligand_efficiency_sa>
-0.787615136617706

> <r_i_glide_ligand_efficiency_ln>
-1.56848673830362

> <r_i_glide_gscore>
-6.55322202481939

> <r_i_glide_evdw>
-30.7885570526123

> <r_i_glide_ecoul>
0.681892931461334

> <r_i_glide_energy>
-30.106664121151

> <r_i_glide_einternal>
7.65730333328247

> <r_i_glide_emodel>
-32.3394288488064

> <i_i_glide_confnum>
178

> <i_i_glide_posenum>
188

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
491019

> <s_rge_R1_s_m_title>
491019

> <s_rge_R1_s_m_entry_id>
17866

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.944

> <s_rge_R1_s_m_smiles>
[*]NCC(C)CC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
779

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
944

> <r_rge_R1_r_sd_MW>
87.1634

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.02

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.0004

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NCC(C)CC

> <i_rge_R1_i_sd_canvasUID>
885

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NCC(C)CC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
0de9c0ec425be27a1c9f30130691e894abe851c03f8522c5ea7c74d0

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-15.6515475222041

> <r_psp_MMGBSA_dG_Bind_Coulomb>
3.30488303516904

> <r_psp_MMGBSA_dG_Bind_Covalent>
7.22005871331567

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.000117061851824474

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.7011918543999

> <r_psp_MMGBSA_dG_Bind_Packing>
-0.205426435602313

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
17.3751965301644

> <r_psp_MMGBSA_dG_Bind_vdW>
-17.6449504489083

> <r_psp_Lig_Strain_Energy>
16.9990910466817

> <r_psp_Lig_Strain_Coulomb>
0.872109107041666

> <r_psp_Lig_Strain_Covalent>
7.22025958142659

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
1.14000642347342

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.59783654704745

> <r_psp_Lig_Strain_vdW>
7.16887938769252

> <r_psp_Ligand_Energy>
19.4232724270897

> <r_psp_Ligand_Coulomb>
-7.78218682433021

> <r_psp_Ligand_Covalent>
25.9576887881451

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-4.16414402697485

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-5.34862728915982

> <r_psp_Ligand_vdW>
10.7605417794095

> <r_psp_Complex_Energy>
-34091.4793158289

> <r_psp_Complex_Coulomb>
-26463.3931177322

> <r_psp_Complex_Covalent>
4423.58427332287

> <r_psp_Complex_Hbond>
-550.097722145033

> <r_psp_Complex_Lipo>
-2180.38996821885

> <r_psp_Complex_Packing>
-56.0500688628112

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5194.52521112159

> <r_psp_Complex_vdW>
-4030.19960951099

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-32.6506385688335

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
2.43277392808886

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0001170618515971

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.8411982778684

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-0.205426435602362

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
16.7773599831189

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-24.8138298366057

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-0.652147813425169

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-0.978221720137753

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-3.74613352478051

> <r_i_glide_lipo>
-3.75069128454845

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.36702819066927

> <r_i_glide_erotb>
1.05015834802646

> <r_i_glide_esite>
-0.0485169847167154

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2431

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   327.469

> <r_qp_dipole>
     3.429

> <r_qp_SASA>
   673.416

> <r_qp_FOSA>
   453.330

> <r_qp_FISA>
    47.522

> <r_qp_PISA>
   172.564

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1178.479

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0099802

> <r_qp_ACxDN^.5/SA>
   0.0052502

> <r_qp_glob>
   0.8012410

> <r_qp_QPpolrz>
    38.804

> <r_qp_QPlogPC16>
    11.185

> <r_qp_QPlogPoct>
    16.483

> <r_qp_QPlogPw>
     6.905

> <r_qp_QPlogPo/w>
     4.745

> <r_qp_QPlogS>
    -5.195

> <r_qp_CIQPlogS>
    -4.183

> <r_qp_QPlogHERG>
    -6.297

> <r_qp_QPPCaco>
   875.288

> <r_qp_QPlogBB>
     0.107

> <r_qp_QPPMDCK>
   473.916

> <r_qp_QPlogKp>
    -3.274

> <r_qp_IP(eV)>
     7.286

> <r_qp_EA(eV)>
     0.141

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.974

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    58.688

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00111291322562403

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,491019
                    3D
 Structure written by MMmdl.
 54 56  0  0  1  0            999 V2000
    6.8681    2.2506    0.5018 C   0  0  0  0  0  0
    5.8102    1.4356    0.9195 C   0  0  0  0  0  0
    4.4459    1.7810    0.7067 C   0  0  0  0  0  0
    4.1574    2.9896    0.0493 C   0  0  0  0  0  0
    5.2079    3.8048   -0.3681 C   0  0  0  0  0  0
    6.5327    3.4403   -0.1448 C   0  0  0  0  0  0
    3.6336    0.7257    1.2563 C   0  0  0  0  0  0
    4.5165   -0.2208    1.7900 C   0  0  0  0  0  0
    5.8039    0.2214    1.5632 N   0  0  0  0  0  0
    4.2128   -1.5043    2.3896 C   0  0  0  0  0  0
    5.1954   -2.0210    3.1555 N   0  0  0  0  0  0
    3.1250   -2.0555    2.2124 O   0  0  0  0  0  0
    5.1462   -3.3001    3.8671 C   0  0  0  0  0  0
    5.1512   -4.5586    2.9583 C   0  0  0  0  0  0
    5.1479   -5.8870    3.7408 C   0  0  0  0  0  0
    6.2489   -5.9373    4.8123 C   0  0  0  0  0  0
    6.1499   -4.7375    5.7681 C   0  0  0  0  0  0
    6.1765   -3.3908    5.0188 C   0  0  0  0  0  0
    7.9005    1.9791    0.6667 H   0  0  0  0  0  0
    3.1358    3.2889   -0.1330 H   0  0  0  0  0  0
    4.9907    4.7348   -0.8732 H   0  0  0  0  0  0
    7.3216    4.0964   -0.4824 H   0  0  0  0  0  0
    6.6104   -0.3162    1.8460 H   0  0  0  0  0  0
    6.0766   -1.5310    3.1962 H   0  0  0  0  0  0
    4.1786   -3.3234    4.3751 H   0  0  0  0  0  0
    4.2964   -4.5450    2.2810 H   0  0  0  0  0  0
    6.0472   -4.5383    2.3358 H   0  0  0  0  0  0
    4.1754   -6.0223    4.2167 H   0  0  0  0  0  0
    5.2647   -6.7232    3.0502 H   0  0  0  0  0  0
    6.1770   -6.8685    5.3757 H   0  0  0  0  0  0
    7.2287   -5.9447    4.3322 H   0  0  0  0  0  0
    5.2262   -4.8105    6.3447 H   0  0  0  0  0  0
    6.9628   -4.7736    6.4944 H   0  0  0  0  0  0
    7.1785   -3.2584    4.6069 H   0  0  0  0  0  0
    6.0184   -2.5796    5.7314 H   0  0  0  0  0  0
    0.0174   -2.3139   -1.3504 N   0  3  0  0  0  0
   -0.4583   -0.8538   -1.3775 C   0  0  0  0  0  0
    0.0313   -0.0601   -0.1378 C   0  0  2  0  0  0
   -0.6920    1.3009   -0.0786 C   0  0  0  0  0  0
    1.5755    0.1034   -0.0861 C   0  0  0  0  0  0
    2.1147    0.7034    1.2275 C   0  0  0  0  0  0
   -0.2783   -0.6096    0.7543 H   0  0  0  0  0  0
   -0.3259   -2.8082   -2.1616 H   0  0  0  0  0  0
   -0.0857   -0.4528   -2.3211 H   0  0  0  0  0  0
   -1.5445   -0.9456   -1.4181 H   0  0  0  0  0  0
   -0.3925    1.9483   -0.9037 H   0  0  0  0  0  0
   -0.4851    1.8307    0.8512 H   0  0  0  0  0  0
   -1.7744    1.1776   -0.1327 H   0  0  0  0  0  0
    2.0512   -0.8678   -0.2258 H   0  0  0  0  0  0
    1.9049    0.7158   -0.9276 H   0  0  0  0  0  0
    1.7204    0.1366    2.0713 H   0  0  0  0  0  0
    1.7317    1.7146    1.3646 H   0  0  0  0  0  0
   -0.3239   -2.7749   -0.5188 H   0  0  0  0  0  0
    1.0269   -2.3504   -1.3491 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 53  1  0  0  0
 36 54  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 42  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
M  CHG  1  36   1
M  END
> <s_m_entry_id>
7479

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34119.8209316089

> <r_psp_Prime_Solv_GB>
-5266.51532322143

> <r_psp_Prime_Coulomb>
-26413.9755813102

> <r_psp_Prime_vdW>
-4036.18196906759

> <r_psp_Prime_Covalent>
4423.23929737743

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.24846907375

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.886352325767

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
469.168859615098

> <r_psp_Prime_Bond_SGB>
49961.9451577556

> <r_psp_Prime_Angle_Covalent>
2232.71092945451

> <r_psp_Prime_Angle_SGB>
-21650.7027861496

> <r_psp_Prime_Torsion_Covalent>
1721.35950830782

> <r_psp_Prime_NB14_LJ>
4240.06013573995

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25577.5017762197

> <r_psp_Prime_NB14_SGB>
-15622.6245564229

> <r_psp_Prime_NBShort_LJ>
-7860.2006423364

> <r_psp_Prime_NBShort_Lipo>
-2179.24846907375

> <r_psp_Prime_NBShort_Elec>
-53064.6091720998

> <r_psp_Prime_NBShort_SGB>
18012.9455260248

> <r_psp_Prime_NBLong_LJ>
-416.041462471143

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1073.13181456985

> <r_psp_Prime_NBLong_SGB>
-1234.09929786112

> <r_psp_Prime_Self_SGB>
-34733.9793665682

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
403

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NIMl1bQ0BASF0oW0NIM10pW0NIMl1bTkgyXSljKFtuSF0yKUMoPU8pW05IXVtDSF0zW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTM=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0003

> <r_epik_Ionization_Penalty_Charging>
  0.0003

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.000346303703134483

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
37.300629

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,491019-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2290

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-8.54129955887317

> <r_i_glide_ligand_efficiency>
-0.355887481619716

> <r_i_glide_ligand_efficiency_sa>
-1.02655713380016

> <r_i_glide_ligand_efficiency_ln>
-2.0443249191363

> <r_i_glide_gscore>
-8.54129955887317

> <r_i_glide_evdw>
-33.208366394043

> <r_i_glide_ecoul>
-5.94469261169434

> <r_i_glide_energy>
-39.1530590057373

> <r_i_glide_einternal>
4.02599000930786

> <r_i_glide_emodel>
-55.2762959796834

> <i_i_glide_confnum>
60

> <i_i_glide_posenum>
341

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
491019

> <s_rge_R1_s_m_title>
491019

> <s_rge_R1_s_m_entry_id>
17868

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.944

> <s_rge_R1_s_m_smiles>
[*]CCC(C)CN

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
779

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
944

> <r_rge_R1_r_sd_MW>
87.1634

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.02

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.0004

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NCC(C)CC

> <i_rge_R1_i_sd_canvasUID>
885

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NCC(C)CC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
185a36f75d7b9a28c14e36f1a31f3f0ced9486cef01415421952167c

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-36.8770753192002

> <r_psp_MMGBSA_dG_Bind_Coulomb>
46.8889705528418

> <r_psp_MMGBSA_dG_Bind_Covalent>
8.77000096728079

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.788747242585828

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.1499275990304

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-42.5110471261733

> <r_psp_MMGBSA_dG_Bind_vdW>
-23.0863248714495

> <r_psp_Lig_Strain_Energy>
13.9371650345765

> <r_psp_Lig_Strain_Coulomb>
0.955472263040114

> <r_psp_Lig_Strain_Covalent>
8.77020183539424

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.108321760528918

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.3473536209804

> <r_psp_Lig_Strain_vdW>
4.45052279659362

> <r_psp_Ligand_Energy>
12.3071844441034

> <r_psp_Ligand_Coulomb>
-1.94873792007733

> <r_psp_Ligand_Covalent>
24.0627705887368

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.57390913724067

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-17.4524957326618

> <r_psp_Ligand_vdW>
10.2195566453464

> <r_psp_Complex_Energy>
-34119.8209316089

> <r_psp_Complex_Coulomb>
-26413.9755813102

> <r_psp_Complex_Covalent>
4423.23929737743

> <r_psp_Complex_Hbond>
-550.886352325767

> <r_psp_Complex_Lipo>
-2179.24846907375

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5266.51532322143

> <r_psp_Complex_vdW>
-4036.18196906759

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.8142403537277

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
45.9334982897635

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.7887472425856

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.2582493595542

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-42.1636935051911

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-27.5368476680474

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.53654480496668

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.30481720745001

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.82637630260717

> <r_i_glide_lipo>
-4.88017577947974

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.13905746433464

> <r_i_glide_erotb>
1.04447303885701

> <r_i_glide_esite>
-0.0144171424595084

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1005

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   327.469

> <r_qp_dipole>
     7.428

> <r_qp_SASA>
   668.562

> <r_qp_FOSA>
   398.450

> <r_qp_FISA>
    98.513

> <r_qp_PISA>
   171.599

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1173.909

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0470062

> <r_qp_ACxDN^.5/SA>
   0.0104702

> <r_qp_glob>
   0.8049703

> <r_qp_QPpolrz>
    37.970

> <r_qp_QPlogPC16>
    11.944

> <r_qp_QPlogPoct>
    20.378

> <r_qp_QPlogPw>
    10.927

> <r_qp_QPlogPo/w>
     3.506

> <r_qp_QPlogS>
    -4.135

> <r_qp_CIQPlogS>
    -3.566

> <r_qp_QPlogHERG>
    -6.232

> <r_qp_QPPCaco>
   287.475

> <r_qp_QPlogBB>
    -0.473

> <r_qp_QPPMDCK>
   142.246

> <r_qp_QPlogKp>
    -4.121

> <r_qp_IP(eV)>
     8.448

> <r_qp_EA(eV)>
     0.464

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.507

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    91.479

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    75.280

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00181586935608279

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,491019
                    3D
 Structure written by MMmdl.
 54 56  0  0  1  0            999 V2000
    6.7668   -0.7051   -2.1063 C   0  0  0  0  0  0
    5.7346    0.1042   -1.6187 C   0  0  0  0  0  0
    4.3598   -0.2248   -1.7831 C   0  0  0  0  0  0
    4.0334   -1.4113   -2.4629 C   0  0  0  0  0  0
    5.0580   -2.2201   -2.9513 C   0  0  0  0  0  0
    6.3941   -1.8712   -2.7749 C   0  0  0  0  0  0
    3.5806    0.8156   -1.1619 C   0  0  0  0  0  0
    4.4932    1.7455   -0.6486 C   0  0  0  0  0  0
    5.7663    1.2893   -0.9239 N   0  0  0  0  0  0
    4.2290    2.9377    0.1320 C   0  0  0  0  0  0
    5.2439    3.8248    0.1793 N   0  0  0  0  0  0
    3.1447    3.1138    0.6899 O   0  0  0  0  0  0
    5.2366    5.0973    0.9048 C   0  0  0  0  0  0
    5.2386    4.9707    2.4520 C   0  0  0  0  0  0
    5.2832    6.3269    3.1835 C   0  0  0  0  0  0
    6.4165    7.2301    2.6713 C   0  0  0  0  0  0
    6.3224    7.4333    1.1507 C   0  0  0  0  0  0
    6.2984    6.0963    0.3839 C   0  0  0  0  0  0
    7.8075   -0.4476   -1.9748 H   0  0  0  0  0  0
    3.0025   -1.6981   -2.6088 H   0  0  0  0  0  0
    4.8123   -3.1324   -3.4753 H   0  0  0  0  0  0
    7.1624   -2.5222   -3.1660 H   0  0  0  0  0  0
    6.5895    1.7924   -0.6262 H   0  0  0  0  0  0
    6.1193    3.5725   -0.2545 H   0  0  0  0  0  0
    4.2840    5.5760    0.6630 H   0  0  0  0  0  0
    4.3641    4.4143    2.7919 H   0  0  0  0  0  0
    6.1150    4.3963    2.7566 H   0  0  0  0  0  0
    4.3278    6.8379    3.0531 H   0  0  0  0  0  0
    5.3943    6.1653    4.2564 H   0  0  0  0  0  0
    6.3809    8.1952    3.1782 H   0  0  0  0  0  0
    7.3814    6.7875    2.9237 H   0  0  0  0  0  0
    5.4203    8.0007    0.9166 H   0  0  0  0  0  0
    7.1593    8.0422    0.8063 H   0  0  0  0  0  0
    7.2862    5.6420    0.4781 H   0  0  0  0  0  0
    6.1414    6.2941   -0.6776 H   0  0  0  0  0  0
   -0.0822   -2.5011    1.0240 N   0  3  0  0  0  0
   -0.5140   -1.0488    1.2759 C   0  0  0  0  0  0
   -0.0235   -0.0917    0.1577 C   0  0  1  0  0  0
   -0.7024    1.2832    0.3271 C   0  0  0  0  0  0
    1.5243    0.0290    0.0936 C   0  0  0  0  0  0
    2.0621    0.8359   -1.1052 C   0  0  0  0  0  0
   -0.3698   -0.4879   -0.7996 H   0  0  0  0  0  0
   -0.4225   -3.0992    1.7633 H   0  0  0  0  0  0
   -1.6015   -1.1160    1.3275 H   0  0  0  0  0  0
   -0.1121   -0.8021    2.2595 H   0  0  0  0  0  0
   -0.3650    1.7860    1.2345 H   0  0  0  0  0  0
   -1.7869    1.1852    0.3883 H   0  0  0  0  0  0
   -0.4975    1.9449   -0.5143 H   0  0  0  0  0  0
    1.8910    0.4724    1.0211 H   0  0  0  0  0  0
    1.9667   -0.9667    0.0484 H   0  0  0  0  0  0
    1.6994    1.8618   -1.0571 H   0  0  0  0  0  0
    1.6476    0.4350   -2.0311 H   0  0  0  0  0  0
    0.9255   -2.5633    0.9934 H   0  0  0  0  0  0
   -0.4548   -2.8267    0.1434 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 53  1  0  0  0
 36 54  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 42  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
M  CHG  1  36   1
M  END
> <s_m_entry_id>
7481

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34118.1142752114

> <r_psp_Prime_Solv_GB>
-5256.09883266051

> <r_psp_Prime_Coulomb>
-26411.0466035832

> <r_psp_Prime_vdW>
-4050.78448346116

> <r_psp_Prime_Covalent>
4426.78686453174

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2180.14363064559

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.57505540511

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.933384982564

> <r_psp_Prime_Bond_SGB>
49967.6858388921

> <r_psp_Prime_Angle_Covalent>
2229.82486770508

> <r_psp_Prime_Angle_SGB>
-21654.2185960244

> <r_psp_Prime_Torsion_Covalent>
1729.0286118441

> <r_psp_Prime_NB14_LJ>
4239.80057762315

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25580.8506197736

> <r_psp_Prime_NB14_SGB>
-15622.942288494

> <r_psp_Prime_NBShort_LJ>
-7875.50789949421

> <r_psp_Prime_NBShort_Lipo>
-2180.14363064559

> <r_psp_Prime_NBShort_Elec>
-53058.6808421204

> <r_psp_Prime_NBShort_SGB>
18010.1124302396

> <r_psp_Prime_NBLong_LJ>
-415.077161590095

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1066.7836187636

> <r_psp_Prime_NBLong_SGB>
-1219.13689972293

> <r_psp_Prime_Self_SGB>
-34737.5993175509

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
405

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NIMl1bQ0BIXShbQ0gzXSlbQ0gyXVtOSDJdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0003

> <r_epik_Ionization_Penalty_Charging>
  0.0003

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.000346303703134483

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
37.237538

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,491019-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2291

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-9.11846888839442

> <r_i_glide_ligand_efficiency>
-0.379936203683101

> <r_i_glide_ligand_efficiency_sa>
-1.09592565185139

> <r_i_glide_ligand_efficiency_ln>
-2.18246802426551

> <r_i_glide_gscore>
-9.11846888839442

> <r_i_glide_evdw>
-38.0450706481934

> <r_i_glide_ecoul>
-2.60964131355286

> <r_i_glide_energy>
-40.6547119617462

> <r_i_glide_einternal>
7.18847751617432

> <r_i_glide_emodel>
-56.7846017277476

> <i_i_glide_confnum>
169

> <i_i_glide_posenum>
32

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
491019

> <s_rge_R1_s_m_title>
491019

> <s_rge_R1_s_m_entry_id>
17868

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.944

> <s_rge_R1_s_m_smiles>
[*]CCC(C)CN

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
779

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
944

> <r_rge_R1_r_sd_MW>
87.1634

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.02

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.0004

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NCC(C)CC

> <i_rge_R1_i_sd_canvasUID>
885

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NCC(C)CC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
dc9e5ecd8089e9ed1fd174bc4920e9cc4271ddcf904ee7ce2c9adf08

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-41.8237508725724

> <r_psp_MMGBSA_dG_Bind_Coulomb>
44.2310407536315

> <r_psp_MMGBSA_dG_Bind_Covalent>
11.0209786704072

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.477450321928814

> <r_psp_MMGBSA_dG_Bind_Lipo>
-27.5738129349552

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-29.475564420698

> <r_psp_MMGBSA_dG_Bind_vdW>
-39.5489426189388

> <r_psp_Lig_Strain_Energy>
12.2517010654294

> <r_psp_Lig_Strain_Coulomb>
-0.119668383241184

> <r_psp_Lig_Strain_Covalent>
11.0211795385198

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.206004883341072

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.106053060915926

> <r_psp_Lig_Strain_vdW>
1.25023808772563

> <r_psp_Ligand_Energy>
18.9605163949689

> <r_psp_Ligand_Coulomb>
3.6381696061576

> <r_psp_Ligand_Covalent>
25.3593600399218

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.04518537315888

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-20.0714878772198

> <r_psp_Ligand_vdW>
12.0796599992682

> <r_psp_Complex_Energy>
-34118.1142752114

> <r_psp_Complex_Coulomb>
-26411.0466035832

> <r_psp_Complex_Covalent>
4426.78686453174

> <r_psp_Complex_Hbond>
-550.57505540511

> <r_psp_Complex_Lipo>
-2180.14363064559

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5256.09883266051

> <r_psp_Complex_vdW>
-4050.78448346116

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-54.0754519379552

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
44.3507091368338

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.477450321928586

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-27.7798178182911

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-29.3695113597805

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-40.7991807066692

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.74265628635718

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.61398442953578

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.0103427506795

> <r_i_glide_lipo>
-5.62685991302674

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.2423822847821

> <r_i_glide_erotb>
1.04447303885701

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
217

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   327.469

> <r_qp_dipole>
     7.326

> <r_qp_SASA>
   670.686

> <r_qp_FOSA>
   398.168

> <r_qp_FISA>
    98.640

> <r_qp_PISA>
   173.878

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1173.943

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0457219

> <r_qp_ACxDN^.5/SA>
   0.0104371

> <r_qp_glob>
   0.8024363

> <r_qp_QPpolrz>
    37.993

> <r_qp_QPlogPC16>
    11.964

> <r_qp_QPlogPoct>
    20.363

> <r_qp_QPlogPw>
    10.949

> <r_qp_QPlogPo/w>
     3.507

> <r_qp_QPlogS>
    -4.172

> <r_qp_CIQPlogS>
    -3.566

> <r_qp_QPlogHERG>
    -6.284

> <r_qp_QPPCaco>
   286.678

> <r_qp_QPlogBB>
    -0.481

> <r_qp_QPPMDCK>
   141.820

> <r_qp_QPlogKp>
    -4.115

> <r_qp_IP(eV)>
     8.453

> <r_qp_EA(eV)>
     0.468

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.506

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    91.461

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    75.332

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00168978320954562

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,491019
                    3D
 Structure written by MMmdl.
 53 55  0  0  1  0            999 V2000
   -1.0185    5.0616   -0.0135 C   0  0  0  0  0  0
   -1.2086    3.6754   -0.0150 C   0  0  0  0  0  0
   -0.1267    2.7455   -0.0192 C   0  0  0  0  0  0
    1.1840    3.2643   -0.0252 C   0  0  0  0  0  0
    1.3770    4.6442   -0.0250 C   0  0  0  0  0  0
    0.2973    5.5208   -0.0185 C   0  0  0  0  0  0
   -0.7118    1.4191   -0.0160 C   0  0  0  0  0  0
   -2.1025    1.5796   -0.0163 C   0  0  0  0  0  0
   -2.3655    2.9338   -0.0140 N   0  0  0  0  0  0
   -3.1385    0.5593   -0.0175 C   0  0  0  0  0  0
   -4.4050    1.0249   -0.0066 N   0  0  0  0  0  0
   -2.8554   -0.6400   -0.0269 O   0  0  0  0  0  0
   -5.6280    0.2180   -0.0045 C   0  0  0  0  0  0
   -6.4739    0.4184    1.2775 C   0  0  0  0  0  0
   -7.8068   -0.3564    1.2669 C   0  0  0  0  0  0
   -8.6294   -0.0786   -0.0015 C   0  0  0  0  0  0
   -7.8090   -0.3617   -1.2703 C   0  0  0  0  0  0
   -6.4757    0.4123   -1.2864 C   0  0  0  0  0  0
   -1.8479    5.7537   -0.0091 H   0  0  0  0  0  0
    2.0461    2.6168   -0.0308 H   0  0  0  0  0  0
    2.3819    5.0408   -0.0301 H   0  0  0  0  0  0
    0.4843    6.5847   -0.0179 H   0  0  0  0  0  0
   -3.3089    3.2925   -0.0121 H   0  0  0  0  0  0
   -4.5439    2.0242   -0.0006 H   0  0  0  0  0  0
   -5.3567   -0.8408   -0.0018 H   0  0  0  0  0  0
   -5.8956    0.1251    2.1550 H   0  0  0  0  0  0
   -6.7010    1.4795    1.3929 H   0  0  0  0  0  0
   -7.6024   -1.4260    1.3378 H   0  0  0  0  0  0
   -8.3915   -0.1012    2.1516 H   0  0  0  0  0  0
   -9.5338   -0.6882    0.0006 H   0  0  0  0  0  0
   -8.9613    0.9608   -0.0033 H   0  0  0  0  0  0
   -7.6055   -1.4315   -1.3375 H   0  0  0  0  0  0
   -8.3953   -0.1093   -2.1548 H   0  0  0  0  0  0
   -6.7027    1.4732   -1.4066 H   0  0  0  0  0  0
   -5.8989    0.1147   -2.1633 H   0  0  0  0  0  0
   -0.0054    0.2358   -0.0129 N   0  0  0  0  0  0
    1.4338    0.0345    0.0569 C   0  0  0  0  0  0
    1.8487   -1.4539    0.1160 C   0  0  2  0  0  0
    1.2719   -2.1682    1.3598 C   0  0  0  0  0  0
    3.3891   -1.5832    0.0327 C   0  0  0  0  0  0
    3.9056   -3.0196   -0.1527 C   0  0  0  0  0  0
    1.4334   -1.9433   -0.7672 H   0  0  0  0  0  0
   -0.5097   -0.6397   -0.0343 H   0  0  0  0  0  0
    1.8768    0.4943   -0.8272 H   0  0  0  0  0  0
    1.8212    0.5540    0.9341 H   0  0  0  0  0  0
    1.6652   -1.7396    2.2825 H   0  0  0  0  0  0
    1.5075   -3.2320    1.3609 H   0  0  0  0  0  0
    0.1849   -2.0915    1.3992 H   0  0  0  0  0  0
    3.7547   -0.9865   -0.8047 H   0  0  0  0  0  0
    3.8447   -1.1495    0.9243 H   0  0  0  0  0  0
    4.9875   -3.0256   -0.2874 H   0  0  0  0  0  0
    3.4620   -3.4900   -1.0309 H   0  0  0  0  0  0
    3.6850   -3.6451    0.7121 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 42  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
 41 53  1  0  0  0
M  END
> <s_m_entry_id>
7954

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34109.4564642347

> <r_psp_Prime_Solv_GB>
-5187.99466267054

> <r_psp_Prime_Coulomb>
-26462.0517398036

> <r_psp_Prime_vdW>
-4053.44660689585

> <r_psp_Prime_Covalent>
4418.34642668448

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.94838859281

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.108958968819

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.21243413428

> <r_psp_Prime_Bond_SGB>
49964.8058125107

> <r_psp_Prime_Angle_Covalent>
2222.97695788165

> <r_psp_Prime_Angle_SGB>
-21647.9381044205

> <r_psp_Prime_Torsion_Covalent>
1728.15703466856

> <r_psp_Prime_NB14_LJ>
4241.4386208066

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25573.3799758984

> <r_psp_Prime_NB14_SGB>
-15623.2156111065

> <r_psp_Prime_NBShort_LJ>
-7879.75935233846

> <r_psp_Prime_NBShort_Lipo>
-2177.94838859281

> <r_psp_Prime_NBShort_Elec>
-53053.1330638495

> <r_psp_Prime_NBShort_SGB>
18019.611627537

> <r_psp_Prime_NBLong_LJ>
-415.125875363989

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.7013481476

> <r_psp_Prime_NBLong_SGB>
-1163.4515768354

> <r_psp_Prime_Self_SGB>
-34737.8068103558

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
878

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtOSF1bQ0gyXVtDQEhdKFtDSDNdKVtDSDJdW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
37.163791

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,491019-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2286

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.49127419709154

> <r_i_glide_ligand_efficiency>
-0.312136424878814

> <r_i_glide_ligand_efficiency_sa>
-0.900357248363726

> <r_i_glide_ligand_efficiency_ln>
-1.79300566753772

> <r_i_glide_gscore>
-7.49127419709154

> <r_i_glide_evdw>
-40.2004127502441

> <r_i_glide_ecoul>
-0.809924960136414

> <r_i_glide_energy>
-41.0103377103806

> <r_i_glide_einternal>
1.89794027805328

> <r_i_glide_emodel>
-58.2881200210842

> <i_i_glide_confnum>
124

> <i_i_glide_posenum>
183

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
491019

> <s_rge_R1_s_m_title>
491019

> <s_rge_R1_s_m_entry_id>
17866

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.944

> <s_rge_R1_s_m_smiles>
[*]NCC(C)CC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
779

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
944

> <r_rge_R1_r_sd_MW>
87.1634

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.02

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.0004

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NCC(C)CC

> <i_rge_R1_i_sd_canvasUID>
885

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NCC(C)CC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
f67e2adbf37426f0a130796c13fac888a0cde51c0bcbf2a1f645a191

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-41.8460505099065

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.47936673591175

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.59368915321738

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0113538856383002

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.2514094166563

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
25.9138380786726

> <r_psp_MMGBSA_dG_Bind_vdW>
-43.6114477034962

> <r_psp_Lig_Strain_Energy>
7.94444214385395

> <r_psp_Lig_Strain_Coulomb>
0.221728269726093

> <r_psp_Lig_Strain_Covalent>
4.59389002132962

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.117566146118666

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.100206521968843

> <r_psp_Lig_Strain_vdW>
3.34659652088574

> <r_psp_Ligand_Energy>
27.6406270090217

> <r_psp_Ligand_Coulomb>
0.343440875328454

> <r_psp_Ligand_Covalent>
23.3462117098579

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.17234683867176

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-7.3567203866254

> <r_psp_Ligand_vdW>
13.4800416491325

> <r_psp_Complex_Energy>
-34109.4564642347

> <r_psp_Complex_Coulomb>
-26462.0517398036

> <r_psp_Complex_Covalent>
4418.34642668448

> <r_psp_Complex_Hbond>
-550.108958968819

> <r_psp_Complex_Lipo>
-2177.94838859281

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.99466267054

> <r_psp_Complex_vdW>
-4053.44660689585

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.7904926537085

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.70109500567924

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0113538856380728

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.1338432705325

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
26.0140446006435

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.9580442243864

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.74358543791277

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.61537815686916

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.0156800771573

> <r_i_glide_lipo>
-4.45666364980272

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.95325951378261

> <r_i_glide_erotb>
1.05015834802646

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2273

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   327.469

> <r_qp_dipole>
     3.330

> <r_qp_SASA>
   686.457

> <r_qp_FOSA>
   456.036

> <r_qp_FISA>
    57.559

> <r_qp_PISA>
   172.861

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1189.244

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0093242

> <r_qp_ACxDN^.5/SA>
   0.0051504

> <r_qp_glob>
   0.7907989

> <r_qp_QPpolrz>
    39.238

> <r_qp_QPlogPC16>
    11.380

> <r_qp_QPlogPoct>
    16.634

> <r_qp_QPlogPw>
     7.007

> <r_qp_QPlogPo/w>
     4.742

> <r_qp_QPlogS>
    -5.432

> <r_qp_CIQPlogS>
    -4.183

> <r_qp_QPlogHERG>
    -6.468

> <r_qp_QPPCaco>
   703.023

> <r_qp_QPlogBB>
    -0.013

> <r_qp_QPPMDCK>
   373.957

> <r_qp_QPlogKp>
    -3.458

> <r_qp_IP(eV)>
     7.318

> <r_qp_EA(eV)>
     0.162

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     1.001

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    59.465

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.000422058664469406

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,491019
                    3D
 Structure written by MMmdl.
 54 56  0  0  1  0            999 V2000
    3.0898    0.8591    4.6744 C   0  0  0  0  0  0
    2.7742    1.1591    3.3446 C   0  0  0  0  0  0
    2.2545    0.1906    2.4420 C   0  0  0  0  0  0
    2.0507   -1.1186    2.9131 C   0  0  0  0  0  0
    2.3608   -1.4221    4.2376 C   0  0  0  0  0  0
    2.8694   -0.4518    5.0964 C   0  0  0  0  0  0
    2.0520    0.8359    1.1690 C   0  0  0  0  0  0
    2.4263    2.1784    1.3374 C   0  0  0  0  0  0
    2.8702    2.3314    2.6358 N   0  0  0  0  0  0
    2.4142    3.2626    0.3698 C   0  0  0  0  0  0
    2.6652    4.4880    0.8759 N   0  0  0  0  0  0
    2.1641    3.0659   -0.8197 O   0  0  0  0  0  0
    2.7094    5.7382    0.1144 C   0  0  0  0  0  0
    2.5210    6.9919    1.0024 C   0  0  0  0  0  0
    2.5837    8.3193    0.2214 C   0  0  0  0  0  0
    3.8401    8.4185   -0.6588 C   0  0  0  0  0  0
    3.9495    7.2170   -1.6113 C   0  0  0  0  0  0
    3.9079    5.8697   -0.8634 C   0  0  0  0  0  0
    3.4849    1.6022    5.3515 H   0  0  0  0  0  0
    1.6588   -1.8855    2.2615 H   0  0  0  0  0  0
    2.2059   -2.4264    4.6047 H   0  0  0  0  0  0
    3.0997   -0.7224    6.1167 H   0  0  0  0  0  0
    3.2081    3.2175    2.9821 H   0  0  0  0  0  0
    2.9281    4.5594    1.8475 H   0  0  0  0  0  0
    1.8230    5.7328   -0.5255 H   0  0  0  0  0  0
    1.5720    6.9350    1.5379 H   0  0  0  0  0  0
    3.3094    7.0115    1.7567 H   0  0  0  0  0  0
    1.6955    8.4107   -0.4059 H   0  0  0  0  0  0
    2.5506    9.1593    0.9162 H   0  0  0  0  0  0
    3.8192    9.3462   -1.2319 H   0  0  0  0  0  0
    4.7284    8.4689   -0.0271 H   0  0  0  0  0  0
    3.1317    7.2533   -2.3329 H   0  0  0  0  0  0
    4.8686    7.2884   -2.1940 H   0  0  0  0  0  0
    4.8357    5.7700   -0.2978 H   0  0  0  0  0  0
    3.8965    5.0602   -1.5942 H   0  0  0  0  0  0
    0.0240   -2.4010   -1.1315 N   0  3  0  0  0  0
   -0.5322   -0.9720   -1.2156 C   0  0  0  0  0  0
   -0.0319   -0.0776   -0.0459 C   0  0  1  0  0  0
    1.5120    0.1231   -0.0653 C   0  0  0  0  0  0
   -0.7799    1.2832   -0.0289 C   0  0  0  0  0  0
   -2.2987    1.1897    0.1956 C   0  0  0  0  0  0
   -0.2863   -0.5821    0.8892 H   0  0  0  0  0  0
   -0.3250   -2.9558   -1.9001 H   0  0  0  0  0  0
   -0.2250   -0.6073   -2.1966 H   0  0  0  0  0  0
   -1.6091   -1.1378   -1.2043 H   0  0  0  0  0  0
    1.7866    0.6393   -0.9837 H   0  0  0  0  0  0
    2.0197   -0.8374   -0.1513 H   0  0  0  0  0  0
   -0.3792    1.9136    0.7650 H   0  0  0  0  0  0
   -0.5851    1.8232   -0.9570 H   0  0  0  0  0  0
   -2.7331    2.1845    0.2990 H   0  0  0  0  0  0
   -2.5315    0.6343    1.1048 H   0  0  0  0  0  0
   -2.8073    0.7049   -0.6372 H   0  0  0  0  0  0
   -0.2580   -2.8326   -0.2629 H   0  0  0  0  0  0
    1.0330   -2.3837   -1.1739 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 53  1  0  0  0
 36 54  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 42  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
M  CHG  1  36   1
M  END
> <s_m_entry_id>
7451

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34119.2584957598

> <r_psp_Prime_Solv_GB>
-5255.27802562747

> <r_psp_Prime_Coulomb>
-26413.228171385

> <r_psp_Prime_vdW>
-4049.38905172293

> <r_psp_Prime_Covalent>
4421.80002153694

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.77609136878

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.134643204911

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.102678001326

> <r_psp_Prime_Bond_SGB>
49971.7826405431

> <r_psp_Prime_Angle_Covalent>
2225.4112837302

> <r_psp_Prime_Angle_SGB>
-21652.7684214891

> <r_psp_Prime_Torsion_Covalent>
1729.28605980541

> <r_psp_Prime_NB14_LJ>
4240.55988573138

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25581.7497704691

> <r_psp_Prime_NB14_SGB>
-15629.6093231586

> <r_psp_Prime_NBShort_LJ>
-7874.99835634058

> <r_psp_Prime_NBShort_Lipo>
-2176.77609136878

> <r_psp_Prime_NBShort_Elec>
-53043.5887590806

> <r_psp_Prime_NBShort_SGB>
17998.2018103656

> <r_psp_Prime_NBLong_LJ>
-414.950581113729

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1048.61081722643

> <r_psp_Prime_NBLong_SGB>
-1201.61503972141

> <r_psp_Prime_Self_SGB>
-34741.269692167

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
375

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NASF0oW0NIMl1bTkgyXSlbQ0gyXVtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0004

> <r_epik_Ionization_Penalty_Charging>
  0.0004

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.000446596893441651

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
36.663473

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,491019-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2289

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-6.96637790393953

> <r_i_glide_ligand_efficiency>
-0.29026574599748

> <r_i_glide_ligand_efficiency_sa>
-0.837271293992687

> <r_i_glide_ligand_efficiency_ln>
-1.66737389866501

> <r_i_glide_gscore>
-6.96637790393953

> <r_i_glide_evdw>
-29.3128108978271

> <r_i_glide_ecoul>
-0.22723788022995

> <r_i_glide_energy>
-29.5400487780571

> <r_i_glide_einternal>
1.58727657794952

> <r_i_glide_emodel>
-36.6605586578723

> <i_i_glide_confnum>
40

> <i_i_glide_posenum>
359

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
491019

> <s_rge_R1_s_m_title>
491019

> <s_rge_R1_s_m_entry_id>
17867

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.944

> <s_rge_R1_s_m_smiles>
[*]CC(CC)CN

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
779

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
944

> <r_rge_R1_r_sd_MW>
87.1634

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.02

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.0004

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NCC(C)CC

> <i_rge_R1_i_sd_canvasUID>
885

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NCC(C)CC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
09b5bdb9805927bffaa9dbf5ae69c3f290ddaa89c0aa3dafc4d7e4b5

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-44.0348165983378

> <r_psp_MMGBSA_dG_Bind_Coulomb>
40.8152208493557

> <r_psp_MMGBSA_dG_Bind_Covalent>
7.25647369138005

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0370381217301201

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.6447470366666

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-29.0514969725746

> <r_psp_MMGBSA_dG_Bind_vdW>
-38.3732290080143

> <r_psp_Lig_Strain_Energy>
11.1381969476387

> <r_psp_Lig_Strain_Coulomb>
0.168689590228617

> <r_psp_Lig_Strain_Covalent>
7.25667455949131

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0664583566219501

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.0584701294428953

> <r_psp_Lig_Strain_vdW>
3.70484457073974

> <r_psp_Ligand_Energy>
20.0273615723733

> <r_psp_Ligand_Coulomb>
4.87242170860029

> <r_psp_Ligand_Covalent>
24.1370220241465

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.60671199463685

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-19.6747482923063

> <r_psp_Ligand_vdW>
12.2993781265697

> <r_psp_Complex_Energy>
-34119.2584957598

> <r_psp_Complex_Coulomb>
-26413.228171385

> <r_psp_Complex_Covalent>
4421.80002153694

> <r_psp_Complex_Hbond>
-550.134643204911

> <r_psp_Complex_Lipo>
-2176.77609136878

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5255.27802562747

> <r_psp_Complex_vdW>
-4049.38905172293

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-55.1730135459293

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
40.6465312590881

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0370381217298927

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.7112053932838

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-28.9930268431299

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-42.0780735787589

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.83478402493074

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.75217603739611

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.5395522380502

> <r_i_glide_lipo>
-4.20992817123775

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.12711770482344

> <r_i_glide_erotb>
0.870394199047511

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2397

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   327.469

> <r_qp_dipole>
     7.651

> <r_qp_SASA>
   656.531

> <r_qp_FOSA>
   398.370

> <r_qp_FISA>
    94.036

> <r_qp_PISA>
   164.125

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1157.505

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0505751

> <r_qp_ACxDN^.5/SA>
   0.0106621

> <r_qp_glob>
   0.8120667

> <r_qp_QPpolrz>
    37.242

> <r_qp_QPlogPC16>
    11.696

> <r_qp_QPlogPoct>
    20.163

> <r_qp_QPlogPw>
    10.817

> <r_qp_QPlogPo/w>
     3.430

> <r_qp_QPlogS>
    -3.926

> <r_qp_CIQPlogS>
    -3.566

> <r_qp_QPlogHERG>
    -6.082

> <r_qp_QPPCaco>
   316.997

> <r_qp_QPlogBB>
    -0.411

> <r_qp_QPPMDCK>
   158.099

> <r_qp_QPlogKp>
    -4.065

> <r_qp_IP(eV)>
     8.481

> <r_qp_EA(eV)>
     0.519

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.468

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    91.792

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    73.472

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0033424787770571

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,491019
                    3D
 Structure written by MMmdl.
 54 56  0  0  1  0            999 V2000
    2.7384   -4.6425   -1.5912 C   0  0  0  0  0  0
    2.4741   -3.6528   -0.6380 C   0  0  0  0  0  0
    2.1196   -2.3213   -0.9928 C   0  0  0  0  0  0
    2.0345   -1.9943   -2.3575 C   0  0  0  0  0  0
    2.2982   -2.9762   -3.3108 C   0  0  0  0  0  0
    2.6426   -4.2707   -2.9322 C   0  0  0  0  0  0
    1.9166   -1.5783    0.2256 C   0  0  0  0  0  0
    2.1697   -2.4666    1.2800 C   0  0  0  0  0  0
    2.4797   -3.6960    0.7351 N   0  0  0  0  0  0
    2.0478   -2.2454    2.7072 C   0  0  0  0  0  0
    2.6990   -3.1390    3.4797 N   0  0  0  0  0  0
    1.3799   -1.3149    3.1601 O   0  0  0  0  0  0
    2.7343   -3.1402    4.9438 C   0  0  0  0  0  0
    3.1424   -4.5116    5.5348 C   0  0  0  0  0  0
    3.2061   -4.5287    7.0750 C   0  0  0  0  0  0
    4.0632   -3.3820    7.6345 C   0  0  0  0  0  0
    3.5704   -2.0191    7.1231 C   0  0  0  0  0  0
    3.5110   -1.9579    5.5841 C   0  0  0  0  0  0
    3.0063   -5.6511   -1.3117 H   0  0  0  0  0  0
    1.7697   -0.9949   -2.6703 H   0  0  0  0  0  0
    2.2353   -2.7293   -4.3606 H   0  0  0  0  0  0
    2.8411   -5.0063   -3.6981 H   0  0  0  0  0  0
    2.6774   -4.5001    1.3129 H   0  0  0  0  0  0
    3.3147   -3.7990    3.0279 H   0  0  0  0  0  0
    1.6988   -3.0108    5.2695 H   0  0  0  0  0  0
    2.4556   -5.2884    5.1950 H   0  0  0  0  0  0
    4.1315   -4.7776    5.1581 H   0  0  0  0  0  0
    2.1950   -4.4542    7.4787 H   0  0  0  0  0  0
    3.5988   -5.4864    7.4186 H   0  0  0  0  0  0
    4.0425   -3.3997    8.7248 H   0  0  0  0  0  0
    5.1054   -3.5275    7.3462 H   0  0  0  0  0  0
    2.5778   -1.8187    7.5297 H   0  0  0  0  0  0
    4.2166   -1.2257    7.5008 H   0  0  0  0  0  0
    4.5352   -1.9650    5.2077 H   0  0  0  0  0  0
    3.0729   -1.0047    5.2857 H   0  0  0  0  0  0
   -2.3694   -0.5552    0.5119 N   0  3  0  0  0  0
   -0.9025   -0.5443    0.9650 C   0  0  0  0  0  0
    0.0282    0.1496   -0.0701 C   0  0  2  0  0  0
    1.5205   -0.1076    0.2736 C   0  0  0  0  0  0
   -0.2687    1.6698   -0.2150 C   0  0  0  0  0  0
    0.4210    2.3530   -1.4086 C   0  0  0  0  0  0
   -0.1533   -0.3109   -1.0441 H   0  0  0  0  0  0
   -2.9430   -1.0144    1.2051 H   0  0  0  0  0  0
   -0.9101   -0.0480    1.9364 H   0  0  0  0  0  0
   -0.6863   -1.6050    1.0954 H   0  0  0  0  0  0
    1.7416    0.3309    1.2466 H   0  0  0  0  0  0
    2.1642    0.4396   -0.4138 H   0  0  0  0  0  0
   -1.3402    1.8348   -0.3288 H   0  0  0  0  0  0
    0.0088    2.1871    0.7048 H   0  0  0  0  0  0
    0.0893    3.3874   -1.5033 H   0  0  0  0  0  0
    0.1857    1.8465   -2.3454 H   0  0  0  0  0  0
    1.5050    2.3753   -1.3008 H   0  0  0  0  0  0
   -2.4580   -1.0502   -0.3641 H   0  0  0  0  0  0
   -2.7026    0.3901    0.3880 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 53  1  0  0  0
 36 54  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 42  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
M  CHG  1  36   1
M  END
> <s_m_entry_id>
7415

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34125.1352510892

> <r_psp_Prime_Solv_GB>
-5269.57981003412

> <r_psp_Prime_Coulomb>
-26402.7216884366

> <r_psp_Prime_vdW>
-4052.313380032

> <r_psp_Prime_Covalent>
4423.23803166643

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.40465442795

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.101215837451

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.621927778456

> <r_psp_Prime_Bond_SGB>
49961.073576417

> <r_psp_Prime_Angle_Covalent>
2227.78992413621

> <r_psp_Prime_Angle_SGB>
-21649.1152812112

> <r_psp_Prime_Torsion_Covalent>
1727.82617975177

> <r_psp_Prime_NB14_LJ>
4239.16119396978

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25583.8836409989

> <r_psp_Prime_NB14_SGB>
-15623.8858129388

> <r_psp_Prime_NBShort_LJ>
-7876.25877446475

> <r_psp_Prime_NBShort_Lipo>
-2177.40465442795

> <r_psp_Prime_NBShort_Elec>
-53053.776676853

> <r_psp_Prime_NBShort_SGB>
18000.6339693585

> <r_psp_Prime_NBLong_LJ>
-415.215799537028

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1067.17134741747

> <r_psp_Prime_NBLong_SGB>
-1224.77474395405

> <r_psp_Prime_Self_SGB>
-34733.5115177056

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
339

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NAQEhdKFtDSDJdW05IMl0pW0NIMl1bQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF0zW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTM=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0004

> <r_epik_Ionization_Penalty_Charging>
  0.0004

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.000446596893441651

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
36.734569

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,491019-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2288

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.43860866604563

> <r_i_glide_ligand_efficiency>
-0.309942027751901

> <r_i_glide_ligand_efficiency_sa>
-0.894027511743683

> <r_i_glide_ligand_efficiency_ln>
-1.78040038929468

> <r_i_glide_gscore>
-7.43860866604563

> <r_i_glide_evdw>
-35.7092361450195

> <r_i_glide_ecoul>
-0.0956158638000488

> <r_i_glide_energy>
-35.8048520088196

> <r_i_glide_einternal>
3.47782969474792

> <r_i_glide_emodel>
-48.3937801613681

> <i_i_glide_confnum>
26

> <i_i_glide_posenum>
93

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
491019

> <s_rge_R1_s_m_title>
491019

> <s_rge_R1_s_m_entry_id>
17867

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.944

> <s_rge_R1_s_m_smiles>
[*]CC(CC)CN

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
779

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
944

> <r_rge_R1_r_sd_MW>
87.1634

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.02

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.0004

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NCC(C)CC

> <i_rge_R1_i_sd_canvasUID>
885

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NCC(C)CC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
2bc4e80ab7b4ec75f5fd1e2e65d467badf504b369c1643d60351b261

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-45.4802531119713

> <r_psp_MMGBSA_dG_Bind_Coulomb>
55.6705330773366

> <r_psp_MMGBSA_dG_Bind_Covalent>
7.49670004623567

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00361075426962998

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.8051221964924

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-45.2130775456963

> <r_psp_MMGBSA_dG_Bind_vdW>
-39.6256757389924

> <r_psp_Lig_Strain_Energy>
10.3474550444004

> <r_psp_Lig_Strain_Coulomb>
-0.0914317659567061

> <r_psp_Lig_Strain_Covalent>
7.49690091434786

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.768852112023149

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
1.14416123291949

> <r_psp_Lig_Strain_vdW>
1.02897255106663

> <r_psp_Ligand_Energy>
15.5960427565579

> <r_psp_Ligand_Coulomb>
0.523592429097882

> <r_psp_Ligand_Covalent>
25.3348057987852

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-3.0748998939735

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-17.8149521258339

> <r_psp_Ligand_vdW>
10.6274965484821

> <r_psp_Complex_Energy>
-34125.1352510892

> <r_psp_Complex_Coulomb>
-26402.7216884366

> <r_psp_Complex_Covalent>
4423.23803166643

> <r_psp_Complex_Hbond>
-550.101215837451

> <r_psp_Complex_Lipo>
-2177.40465442795

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5269.57981003412

> <r_psp_Complex_vdW>
-4052.313380032

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-55.827708156321

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
55.7619648432519

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00361075426940261

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.5739743085105

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-46.3572387786135

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-40.6546482900635

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.89501054633214

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.8425158194982

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.8855115225224

> <r_i_glide_lipo>
-4.36981245989962

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.13938621837253

> <r_i_glide_erotb>
0.870394199047511

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2293

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   327.469

> <r_qp_dipole>
     5.777

> <r_qp_SASA>
   648.892

> <r_qp_FOSA>
   392.467

> <r_qp_FISA>
    98.672

> <r_qp_PISA>
   157.752

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1153.961

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0289236

> <r_qp_ACxDN^.5/SA>
   0.0107876

> <r_qp_glob>
   0.8199488

> <r_qp_QPpolrz>
    37.039

> <r_qp_QPlogPC16>
    11.648

> <r_qp_QPlogPoct>
    19.838

> <r_qp_QPlogPw>
    10.787

> <r_qp_QPlogPo/w>
     3.373

> <r_qp_QPlogS>
    -3.794

> <r_qp_CIQPlogS>
    -3.566

> <r_qp_QPlogHERG>
    -5.924

> <r_qp_QPPCaco>
   286.476

> <r_qp_QPlogBB>
    -0.438

> <r_qp_QPPMDCK>
   141.712

> <r_qp_QPlogKp>
    -4.173

> <r_qp_IP(eV)>
     8.417

> <r_qp_EA(eV)>
     0.441

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.463

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    90.671

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    73.424

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00353496671975308

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,492874
                    3D
 Structure written by MMmdl.
 48 50  0  0  1  0            999 V2000
   -3.3658   -1.7067   -0.0499 C   0  0  0  0  0  0
   -2.3084   -0.8001    0.0844 C   0  0  0  0  0  0
   -0.9438   -1.1944   -0.0297 C   0  0  0  0  0  0
   -0.6566   -2.5444   -0.2998 C   0  0  0  0  0  0
   -1.7082   -3.4495   -0.4303 C   0  0  0  0  0  0
   -3.0317   -3.0365   -0.3061 C   0  0  0  0  0  0
   -0.1509   -0.0048    0.1628 C   0  0  0  0  0  0
   -1.0281    1.0593    0.4042 C   0  0  0  0  0  0
   -2.3083    0.5576    0.3196 N   0  0  0  0  0  0
   -0.7767    2.4721    0.5881 C   0  0  0  0  0  0
    0.4665    2.7673    1.0120 N   0  0  0  0  0  0
   -1.6495    3.3159    0.3736 O   0  0  0  0  0  0
    0.9919    4.1027    1.2946 C   0  0  0  0  0  0
    0.3606    4.8105    2.5233 C   0  0  0  0  0  0
    0.9806    6.1879    2.8297 C   0  0  0  0  0  0
    2.5142    6.1310    2.9161 C   0  0  0  0  0  0
    3.1222    5.5321    1.6378 C   0  0  0  0  0  0
    2.5396    4.1437    1.3085 C   0  0  0  0  0  0
   -4.3976   -1.3996    0.0368 H   0  0  0  0  0  0
    0.3641   -2.8830   -0.4006 H   0  0  0  0  0  0
   -1.4933   -4.4886   -0.6323 H   0  0  0  0  0  0
   -3.8214   -3.7654   -0.4148 H   0  0  0  0  0  0
   -3.1175    1.1513    0.4329 H   0  0  0  0  0  0
    1.0733    1.9978    1.2550 H   0  0  0  0  0  0
    0.7169    4.7232    0.4379 H   0  0  0  0  0  0
   -0.7149    4.9293    2.3859 H   0  0  0  0  0  0
    0.4982    4.1783    3.4020 H   0  0  0  0  0  0
    0.6885    6.8948    2.0515 H   0  0  0  0  0  0
    0.5711    6.5788    3.7620 H   0  0  0  0  0  0
    2.9139    7.1316    3.0844 H   0  0  0  0  0  0
    2.8110    5.5332    3.7793 H   0  0  0  0  0  0
    2.9403    6.2076    0.8005 H   0  0  0  0  0  0
    4.2059    5.4631    1.7407 H   0  0  0  0  0  0
    2.9036    3.4440    2.0630 H   0  0  0  0  0  0
    2.9344    3.8071    0.3487 H   0  0  0  0  0  0
    1.2303    0.0496    0.0660 N   0  0  0  0  0  0
    2.0715   -0.6021    0.9008 C   0  0  0  0  0  0
    1.6814   -1.4630    1.6959 O   0  0  0  0  0  0
    3.3754   -0.2154    0.8260 N   0  0  0  0  0  0
    3.9245    0.8025   -0.0819 C   0  0  0  0  0  0
    4.4035   -0.7997    1.6920 C   0  0  0  0  0  0
    1.6160    0.7760   -0.5196 H   0  0  0  0  0  0
    3.1856    1.2509   -0.7458 H   0  0  0  0  0  0
    4.7008    0.3628   -0.7085 H   0  0  0  0  0  0
    4.3785    1.6093    0.4945 H   0  0  0  0  0  0
    4.0167   -1.5592    2.3724 H   0  0  0  0  0  0
    4.8695   -0.0220    2.2978 H   0  0  0  0  0  0
    5.1820   -1.2661    1.0873 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 37 38  2  0  0  0
 37 39  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 40 43  1  0  0  0
 40 44  1  0  0  0
 40 45  1  0  0  0
 41 46  1  0  0  0
 41 47  1  0  0  0
 41 48  1  0  0  0
M  END
> <s_m_entry_id>
7389

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34111.5547189901

> <r_psp_Prime_Solv_GB>
-5191.7993485712

> <r_psp_Prime_Coulomb>
-26466.9145899036

> <r_psp_Prime_vdW>
-4058.55290555558

> <r_psp_Prime_Covalent>
4424.28074917658

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2172.18796718257

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.128122966133

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.75894606607

> <r_psp_Prime_Bond_SGB>
49973.3021737723

> <r_psp_Prime_Angle_Covalent>
2222.38462259127

> <r_psp_Prime_Angle_SGB>
-21651.673359393

> <r_psp_Prime_Torsion_Covalent>
1734.13718051924

> <r_psp_Prime_NB14_LJ>
4242.19121178721

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25604.2158007723

> <r_psp_Prime_NB14_SGB>
-15633.577169134

> <r_psp_Prime_NBShort_LJ>
-7885.7620785538

> <r_psp_Prime_NBShort_Lipo>
-2172.18796718257

> <r_psp_Prime_NBShort_Elec>
-53090.7533198127

> <r_psp_Prime_NBShort_SGB>
18027.3519189831

> <r_psp_Prime_NBLong_LJ>
-414.982038788992

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.62292913684

> <r_psp_Prime_NBLong_SGB>
-1165.58338082507

> <r_psp_Prime_Self_SGB>
-34741.6195319746

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
313

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtOSF1DKD1PKU4oW0NIM10pW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
41.631866

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,492874-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2292

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-7.84825129682055

> <r_i_glide_ligand_efficiency>
-0.327010470700856

> <r_i_glide_ligand_efficiency_sa>
-0.943261420709421

> <r_i_glide_ligand_efficiency_ln>
-1.8784466681146

> <r_i_glide_gscore>
-7.84825129682055

> <r_i_glide_evdw>
-42.6835746765137

> <r_i_glide_ecoul>
-0.980386435985565

> <r_i_glide_energy>
-43.6639611124992

> <r_i_glide_einternal>
3.26369667053223

> <r_i_glide_emodel>
-62.2530797481915

> <i_i_glide_confnum>
52

> <i_i_glide_posenum>
56

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
492874

> <s_rge_R1_s_m_title>
492874

> <s_rge_R1_s_m_entry_id>
17869

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.945

> <s_rge_R1_s_m_smiles>
[*]NC(=O)N(C)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
780

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
945

> <r_rge_R1_r_sd_MW>
88.1084

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
46.33

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.1372

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NC(=O)N(C)C

> <i_rge_R1_i_sd_canvasUID>
886

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NC(=O)N(C)C

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
42fc857e2b0b47e047d71e55c248030d8515dea71395491f26574e6e

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-44.8478041753406

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.41037943059564

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.59332268474191

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0305178829523811

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.4654720719172

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
26.3227255921302

> <r_psp_MMGBSA_dG_Bind_vdW>
-52.8574830666562

> <r_psp_Lig_Strain_Energy>
4.90595576491884

> <r_psp_Lig_Strain_Coulomb>
0.936194662923029

> <r_psp_Lig_Strain_Covalent>
5.59352355285536

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0057598106990453

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.850444300868617

> <r_psp_Lig_Strain_vdW>
-0.767558339291892

> <r_psp_Ligand_Energy>
28.5441259190341

> <r_psp_Ligand_Coulomb>
-4.58839653003831

> <r_psp_Ligand_Covalent>
28.2809006704249

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.19786277317429

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.5702938007399

> <r_psp_Ligand_vdW>
17.6197783525617

> <r_psp_Complex_Energy>
-34111.5547189901

> <r_psp_Complex_Coulomb>
-26466.9145899036

> <r_psp_Complex_Covalent>
4424.28074917658

> <r_psp_Complex_Hbond>
-550.128122966133

> <r_psp_Complex_Lipo>
-2172.18796718257

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5191.7993485712

> <r_psp_Complex_vdW>
-4058.55290555558

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.7537599402058

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.34657409355714

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0305178829521537

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.4597122612131

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
27.1731698930007

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-52.0899247273687

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.86865850730586

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.80298776095879

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.734137470796

> <r_i_glide_lipo>
-4.10223615443491

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.33546735361558

> <r_i_glide_erotb>
0.87068891045347

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2003

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
1

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   328.413

> <r_qp_dipole>
     5.502

> <r_qp_SASA>
   611.384

> <r_qp_FOSA>
   341.287

> <r_qp_FISA>
    96.849

> <r_qp_PISA>
   173.248

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1084.455

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0279164

> <r_qp_ACxDN^.5/SA>
   0.0080960

> <r_qp_glob>
   0.8349466

> <r_qp_QPpolrz>
    36.974

> <r_qp_QPlogPC16>
    10.639

> <r_qp_QPlogPoct>
    17.079

> <r_qp_QPlogPw>
    10.376

> <r_qp_QPlogPo/w>
     3.332

> <r_qp_QPlogS>
    -4.757

> <r_qp_CIQPlogS>
    -4.251

> <r_qp_QPlogHERG>
    -3.655

> <r_qp_QPPCaco>
   797.563

> <r_qp_QPlogBB>
    -0.544

> <r_qp_QPPMDCK>
   599.921

> <r_qp_QPlogKp>
    -2.406

> <r_qp_IP(eV)>
     8.197

> <r_qp_EA(eV)>
     0.468

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.362

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
    22.074

> <r_qp_PSA>
    85.331

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0225391064115555

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,494098
                    3D
 Structure written by MMmdl.
 51 54  0  0  1  0            999 V2000
   -3.4174    1.6377   -0.2053 C   0  0  0  0  0  0
   -2.3581    0.7249   -0.1578 C   0  0  0  0  0  0
   -0.9994    1.1293   -0.0421 C   0  0  0  0  0  0
   -0.7196    2.5055    0.0354 C   0  0  0  0  0  0
   -1.7707    3.4195   -0.0110 C   0  0  0  0  0  0
   -3.0897    2.9912   -0.1298 C   0  0  0  0  0  0
   -0.1820   -0.0598   -0.0282 C   0  0  0  0  0  0
   -1.0644   -1.1489   -0.1164 C   0  0  0  0  0  0
   -2.3480   -0.6470   -0.1970 N   0  0  0  0  0  0
   -0.7702   -2.5724   -0.1006 C   0  0  0  0  0  0
   -1.8284   -3.3812   -0.3178 N   0  0  0  0  0  0
    0.3724   -2.9945    0.0810 O   0  0  0  0  0  0
   -1.8016   -4.8451   -0.3344 C   0  0  0  0  0  0
   -1.5576   -5.5084    1.0479 C   0  0  0  0  0  0
   -1.5971   -7.0489    1.0122 C   0  0  0  0  0  0
   -2.8620   -7.5852    0.3231 C   0  0  0  0  0  0
   -3.0143   -7.0024   -1.0910 C   0  0  0  0  0  0
   -3.0045   -5.4609   -1.0902 C   0  0  0  0  0  0
   -4.4454    1.3181   -0.2929 H   0  0  0  0  0  0
    0.2977    2.8571    0.1266 H   0  0  0  0  0  0
   -1.5588    4.4772    0.0463 H   0  0  0  0  0  0
   -3.8800    3.7269   -0.1618 H   0  0  0  0  0  0
   -3.1529   -1.2522   -0.2668 H   0  0  0  0  0  0
   -2.7429   -2.9608   -0.3878 H   0  0  0  0  0  0
   -0.9370   -5.1272   -0.9410 H   0  0  0  0  0  0
   -0.6004   -5.1882    1.4618 H   0  0  0  0  0  0
   -2.3295   -5.1701    1.7409 H   0  0  0  0  0  0
   -0.7149   -7.4195    0.4874 H   0  0  0  0  0  0
   -1.5324   -7.4436    2.0269 H   0  0  0  0  0  0
   -2.8258   -8.6742    0.2745 H   0  0  0  0  0  0
   -3.7403   -7.3346    0.9204 H   0  0  0  0  0  0
   -2.2026   -7.3681   -1.7221 H   0  0  0  0  0  0
   -3.9371   -7.3667   -1.5445 H   0  0  0  0  0  0
   -3.9284   -5.1238   -0.6171 H   0  0  0  0  0  0
   -3.0268   -5.1012   -2.1202 H   0  0  0  0  0  0
    4.0960    1.1082   -0.2088 O   0  0  0  0  0  0
    3.6729   -0.0013   -0.9774 C   0  0  0  0  0  0
    2.1449    0.0203   -1.2448 C   0  0  0  0  0  0
    1.3408   -0.0513    0.0915 C   0  0  0  0  0  0
    1.7468   -0.9936   -2.3370 C   0  0  0  0  0  0
    1.6650    0.1013   -3.3454 O   0  0  0  0  0  0
    1.7400    1.1149   -2.2547 C   0  0  0  0  0  0
    5.0432    1.0384   -0.0680 H   0  0  0  0  0  0
    4.2347    0.0081   -1.9130 H   0  0  0  0  0  0
    3.9579   -0.9182   -0.4600 H   0  0  0  0  0  0
    1.6314    0.7879    0.7244 H   0  0  0  0  0  0
    1.6780   -0.9242    0.6496 H   0  0  0  0  0  0
    2.5085   -1.7165   -2.6322 H   0  0  0  0  0  0
    0.7569   -1.4426   -2.2673 H   0  0  0  0  0  0
    0.7483    1.5524   -2.1488 H   0  0  0  0  0  0
    2.4985    1.8618   -2.4940 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 42  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 42 50  1  0  0  0
 42 51  1  0  0  0
M  END
> <s_m_entry_id>
7455

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34111.1900265724

> <r_psp_Prime_Solv_GB>
-5189.00300911433

> <r_psp_Prime_Coulomb>
-26461.6247347425

> <r_psp_Prime_vdW>
-4054.33015606831

> <r_psp_Prime_Covalent>
4418.14423964709

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.91421631061

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.209615996091

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.815042700819

> <r_psp_Prime_Bond_SGB>
49981.8914026954

> <r_psp_Prime_Angle_Covalent>
2227.64876169327

> <r_psp_Prime_Angle_SGB>
-21652.5696408422

> <r_psp_Prime_Torsion_Covalent>
1722.68043525301

> <r_psp_Prime_NB14_LJ>
4240.25553207841

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25559.5314959419

> <r_psp_Prime_NB14_SGB>
-15621.1367060948

> <r_psp_Prime_NBShort_LJ>
-7879.49019818243

> <r_psp_Prime_NBShort_Lipo>
-2177.91421631061

> <r_psp_Prime_NBShort_Elec>
-53039.7874380736

> <r_psp_Prime_NBShort_SGB>
18017.2067927201

> <r_psp_Prime_NBLong_LJ>
-415.0954899643

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.6312073891

> <r_psp_Prime_NBLong_SGB>
-1163.93683345833

> <r_psp_Prime_Self_SGB>
-34750.4580241346

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
379

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdQzMoW0NIMl1bT0hdKVtDSDJdT1tDSDJdMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.354824

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,494098-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
637

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.50993339209393

> <r_i_glide_ligand_efficiency>
-0.300397335683757

> <r_i_glide_ligand_efficiency_sa>
-0.878367137108739

> <r_i_glide_ligand_efficiency_ln>
-1.78007926846924

> <r_i_glide_gscore>
-7.50993339209393

> <r_i_glide_evdw>
-38.4648742675781

> <r_i_glide_ecoul>
-0.656561017036438

> <r_i_glide_energy>
-39.1214352846146

> <r_i_glide_einternal>
8.35607147216797

> <r_i_glide_emodel>
-46.3383095916057

> <i_i_glide_confnum>
325

> <i_i_glide_posenum>
265

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
494098

> <s_rge_R1_s_m_title>
494098

> <s_rge_R1_s_m_entry_id>
16458

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.254

> <s_rge_R1_s_m_smiles>
[*]CC1(CO)COC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
181

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
254

> <r_rge_R1_r_sd_MW>
102.1317

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
29.46

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.3074

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCC1(C)COC1

> <i_rge_R1_i_sd_canvasUID>
199

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCC1(C)COC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
1c04e6cb4c478557ba51334b18edfbf9dae153b8ccfd780987af4df5

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-37.3886580080944

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.03646852880411

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.01908289467337

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.112010912909682

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.4582722257815

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
31.0018209465752

> <r_psp_MMGBSA_dG_Bind_vdW>
-42.8028101817517

> <r_psp_Lig_Strain_Energy>
10.1640286450913

> <r_psp_Lig_Strain_Coulomb>
-1.55198657817152

> <r_psp_Lig_Strain_Covalent>
4.01928376278676

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0293965210665605

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
2.4444066628198

> <r_psp_Lig_Strain_vdW>
5.28172131872278

> <r_psp_Ligand_Energy>
21.4496721695379

> <r_psp_Ligand_Coulomb>
1.3275477292691

> <r_psp_Ligand_Covalent>
23.7186309310116

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.93131174735143

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-13.4530496983201

> <r_psp_Ligand_vdW>
11.7878549549287

> <r_psp_Complex_Energy>
-34111.1900265724

> <r_psp_Complex_Coulomb>
-26461.6247347425

> <r_psp_Complex_Covalent>
4418.14423964709

> <r_psp_Complex_Hbond>
-550.209615996091

> <r_psp_Complex_Lipo>
-2177.91421631061

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.00300911433

> <r_psp_Complex_vdW>
-4054.33015606831

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-47.5526866531363

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-2.48448195067249

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.112010912909454

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.4288757047102

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.5574142837577

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.084531500479

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.49554632032377

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.24331948048566

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.86223239558429

> <r_i_glide_lipo>
-4.7640915460336

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.69439239829695

> <r_i_glide_erotb>
0.970278418171002

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2259

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   342.437

> <r_qp_dipole>
     5.314

> <r_qp_SASA>
   600.745

> <r_qp_FOSA>
   351.328

> <r_qp_FISA>
    85.435

> <r_qp_PISA>
   163.982

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1092.990

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.200

> <r_qp_dip^2/V>
   0.0258320

> <r_qp_ACxDN^.5/SA>
   0.0122413

> <r_qp_glob>
   0.8541865

> <r_qp_QPpolrz>
    35.301

> <r_qp_QPlogPC16>
    10.609

> <r_qp_QPlogPoct>
    17.282

> <r_qp_QPlogPw>
     9.589

> <r_qp_QPlogPo/w>
     3.437

> <r_qp_QPlogS>
    -4.322

> <r_qp_CIQPlogS>
    -4.364

> <r_qp_QPlogHERG>
    -4.673

> <r_qp_QPPCaco>
  1533.641

> <r_qp_QPlogBB>
    -0.579

> <r_qp_QPPMDCK>
   785.408

> <r_qp_QPlogKp>
    -1.940

> <r_qp_IP(eV)>
     8.436

> <r_qp_EA(eV)>
     0.480

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.307

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    78.747

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.187071758203697

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,494098
                    3D
 Structure written by MMmdl.
 51 54  0  0  1  0            999 V2000
   -3.3441   -1.6828   -0.7869 C   0  0  0  0  0  0
   -2.3077   -0.7615   -0.5999 C   0  0  0  0  0  0
   -0.9680   -1.1623   -0.3271 C   0  0  0  0  0  0
   -0.6858   -2.5359   -0.2285 C   0  0  0  0  0  0
   -1.7172   -3.4554   -0.4109 C   0  0  0  0  0  0
   -3.0154   -3.0348   -0.6860 C   0  0  0  0  0  0
   -0.1888    0.0436   -0.2121 C   0  0  0  0  0  0
   -1.0508    1.1266   -0.3696 C   0  0  0  0  0  0
   -2.3080    0.6158   -0.6244 N   0  0  0  0  0  0
   -0.7311    2.5384   -0.3503 C   0  0  0  0  0  0
   -1.7954    3.3670   -0.3512 N   0  0  0  0  0  0
    0.4370    2.9298   -0.3398 O   0  0  0  0  0  0
   -1.7424    4.8300   -0.3075 C   0  0  0  0  0  0
   -3.0496    5.4954   -0.8034 C   0  0  0  0  0  0
   -3.0283    7.0353   -0.7332 C   0  0  0  0  0  0
   -2.6114    7.5484    0.6543 C   0  0  0  0  0  0
   -1.2526    6.9668    1.0748 C   0  0  0  0  0  0
   -1.2379    5.4259    1.0346 C   0  0  0  0  0  0
   -4.3568   -1.3709   -0.9965 H   0  0  0  0  0  0
    0.3132   -2.8833   -0.0107 H   0  0  0  0  0  0
   -1.5059   -4.5123   -0.3368 H   0  0  0  0  0  0
   -3.7895   -3.7762   -0.8217 H   0  0  0  0  0  0
   -3.1016    1.2153   -0.7973 H   0  0  0  0  0  0
   -2.7153    2.9600   -0.2706 H   0  0  0  0  0  0
   -0.9969    5.1298   -1.0487 H   0  0  0  0  0  0
   -3.2660    5.1850   -1.8268 H   0  0  0  0  0  0
   -3.8785    5.1471   -0.1848 H   0  0  0  0  0  0
   -2.3365    7.4213   -1.4836 H   0  0  0  0  0  0
   -4.0103    7.4314   -0.9954 H   0  0  0  0  0  0
   -2.5641    8.6382    0.6505 H   0  0  0  0  0  0
   -3.3707    7.2778    1.3897 H   0  0  0  0  0  0
   -0.4755    7.3511    0.4123 H   0  0  0  0  0  0
   -0.9944    7.3138    2.0761 H   0  0  0  0  0  0
   -1.8774    5.0639    1.8414 H   0  0  0  0  0  0
   -0.2278    5.0765    1.2520 H   0  0  0  0  0  0
    1.1568    0.1259    0.0341 O   0  0  0  0  0  0
    1.9626   -0.4273   -1.0026 C   0  0  0  0  0  0
    3.4374   -0.0198   -0.7943 C   0  0  0  0  0  0
    3.6233    1.5122   -0.7991 C   0  0  0  0  0  0
    4.1240   -0.7298    0.3852 C   0  0  0  0  0  0
    5.0471   -1.4414   -0.5439 O   0  0  0  0  0  0
    4.4190   -0.7659   -1.7146 C   0  0  0  0  0  0
    1.8727   -1.5143   -1.0036 H   0  0  0  0  0  0
    1.6268   -0.0859   -1.9850 H   0  0  0  0  0  0
    4.6720    1.7924   -0.6914 H   0  0  0  0  0  0
    3.0779    1.9803    0.0210 H   0  0  0  0  0  0
    3.2602    1.9508   -1.7292 H   0  0  0  0  0  0
    4.7151   -0.0993    1.0513 H   0  0  0  0  0  0
    3.5248   -1.4682    0.9203 H   0  0  0  0  0  0
    3.9880   -1.5259   -2.3684 H   0  0  0  0  0  0
    5.1739   -0.1562   -2.2135 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 43  1  0  0  0
 37 44  1  0  0  0
 38 42  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 39 45  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 42 50  1  0  0  0
 42 51  1  0  0  0
M  END
> <s_m_entry_id>
7660

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34108.2511222288

> <r_psp_Prime_Solv_GB>
-5193.18765936111

> <r_psp_Prime_Coulomb>
-26456.3905622115

> <r_psp_Prime_vdW>
-4054.03573622913

> <r_psp_Prime_Covalent>
4420.58117105783

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.84741658756

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.118384909738

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.373789201078

> <r_psp_Prime_Bond_SGB>
49971.9683761139

> <r_psp_Prime_Angle_Covalent>
2228.0321329419

> <r_psp_Prime_Angle_SGB>
-21649.3640154867

> <r_psp_Prime_Torsion_Covalent>
1725.17524891485

> <r_psp_Prime_NB14_LJ>
4240.5192021566

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25572.1538729446

> <r_psp_Prime_NB14_SGB>
-15625.392362201

> <r_psp_Prime_NBShort_LJ>
-7879.70867388505

> <r_psp_Prime_NBShort_Lipo>
-2178.84741658756

> <r_psp_Prime_NBShort_Elec>
-53044.0222986538

> <r_psp_Prime_NBShort_SGB>
18022.4138462268

> <r_psp_Prime_NBLong_LJ>
-414.846264500673

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1015.47786349766

> <r_psp_Prime_NBLong_SGB>
-1169.86843854579

> <r_psp_Prime_Self_SGB>
-34742.9450654683

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
584

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIMl0xT1tDSDJdQzEoW0NIM10pW0NIMl1PYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
36.75433

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,494098-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
636

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.40014032842145

> <r_i_glide_ligand_efficiency>
-0.336005613136858

> <r_i_glide_ligand_efficiency_sa>
-0.982486371897096

> <r_i_glide_ligand_efficiency_ln>
-1.99108498972801

> <r_i_glide_gscore>
-8.40014032842145

> <r_i_glide_evdw>
-40.4929008483887

> <r_i_glide_ecoul>
-0.634379327297211

> <r_i_glide_energy>
-41.1272801756859

> <r_i_glide_einternal>
8.49504375457764

> <r_i_glide_emodel>
-57.0370763597253

> <i_i_glide_confnum>
83

> <i_i_glide_posenum>
381

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
494098

> <s_rge_R1_s_m_title>
494098

> <s_rge_R1_s_m_entry_id>
16457

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.254

> <s_rge_R1_s_m_smiles>
[*]OCC1(C)COC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
181

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
254

> <r_rge_R1_r_sd_MW>
102.1317

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
29.46

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.3074

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCC1(C)COC1

> <i_rge_R1_i_sd_canvasUID>
199

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCC1(C)COC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
e9b9643d260ec215e3623242f24d3aaf6e10644bcfc859a7de0be6d3

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-42.236560925543

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.07732255360315

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.02327178067299

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0207798265570318

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.4552330895422

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
25.0013375098815

> <r_psp_MMGBSA_dG_Bind_vdW>
-41.7078347462993

> <r_psp_Lig_Strain_Energy>
11.4064377477848

> <r_psp_Lig_Strain_Coulomb>
2.42601970900548

> <r_psp_Lig_Strain_Covalent>
5.02347264878604

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.467070756876884

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.809606022611604

> <r_psp_Lig_Strain_vdW>
5.23362216948183

> <r_psp_Ligand_Energy>
29.2364794305874

> <r_psp_Ligand_Coulomb>
6.60257428511771

> <r_psp_Ligand_Covalent>
25.1513734557474

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.86755116053622

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.6372165084039

> <r_psp_Ligand_vdW>
10.9872993586624

> <r_psp_Complex_Energy>
-34108.2511222288

> <r_psp_Complex_Coulomb>
-26456.3905622115

> <r_psp_Complex_Covalent>
4420.58117105783

> <r_psp_Complex_Hbond>
-550.118384909738

> <r_psp_Complex_Lipo>
-2178.84741658756

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5193.18765936111

> <r_psp_Complex_vdW>
-4054.03573622913

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-53.6429986732765

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.50334226265113

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0207798265568044

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.9881623326601

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
25.810943532495

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.9414569157857

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.68946243702172

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.53419365553258

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.0113306669467

> <r_i_glide_lipo>
-5.27279241858123

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.97782438649721

> <r_i_glide_erotb>
0.970278418171002

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1236

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   342.437

> <r_qp_dipole>
     9.219

> <r_qp_SASA>
   626.426

> <r_qp_FOSA>
   412.874

> <r_qp_FISA>
    40.663

> <r_qp_PISA>
   172.890

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1126.686

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.250

> <r_qp_dip^2/V>
   0.0754404

> <r_qp_ACxDN^.5/SA>
   0.0118523

> <r_qp_glob>
   0.8359179

> <r_qp_QPpolrz>
    37.377

> <r_qp_QPlogPC16>
    10.641

> <r_qp_QPlogPoct>
    18.486

> <r_qp_QPlogPw>
     9.677

> <r_qp_QPlogPo/w>
     3.936

> <r_qp_QPlogS>
    -4.907

> <r_qp_CIQPlogS>
    -4.346

> <r_qp_QPlogHERG>
    -5.012

> <r_qp_QPPCaco>
  4076.558

> <r_qp_QPlogBB>
    -0.126

> <r_qp_QPPMDCK>
  2259.463

> <r_qp_QPlogKp>
    -1.180

> <r_qp_IP(eV)>
     8.479

> <r_qp_EA(eV)>
     0.563

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.417

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    68.388

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.280615597762592

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,494754
                    3D
 Structure written by MMmdl.
 46 49  0  0  1  0            999 V2000
   -3.3026   -1.6933    0.1786 C   0  0  0  0  0  0
   -2.2454   -0.7806    0.0934 C   0  0  0  0  0  0
   -0.8806   -1.1858    0.0595 C   0  0  0  0  0  0
   -0.5941   -2.5618    0.1232 C   0  0  0  0  0  0
   -1.6439   -3.4743    0.2100 C   0  0  0  0  0  0
   -2.9678   -3.0459    0.2359 C   0  0  0  0  0  0
   -0.0741    0.0081   -0.0321 C   0  0  0  0  0  0
   -0.9612    1.0953   -0.0364 C   0  0  0  0  0  0
   -2.2443    0.5916    0.0226 N   0  0  0  0  0  0
   -0.6835    2.5082   -0.1991 C   0  0  0  0  0  0
   -1.6388    3.3315    0.2788 N   0  0  0  0  0  0
    0.3588    2.9039   -0.7228 O   0  0  0  0  0  0
   -1.6128    4.7950    0.2311 C   0  0  0  0  0  0
   -1.7467    5.4088   -1.1888 C   0  0  0  0  0  0
   -1.7736    6.9504   -1.1982 C   0  0  0  0  0  0
   -2.8028    7.5246   -0.2113 C   0  0  0  0  0  0
   -2.5684    6.9891    1.2102 C   0  0  0  0  0  0
   -2.5679    5.4487    1.2588 C   0  0  0  0  0  0
   -4.3345   -1.3747    0.2010 H   0  0  0  0  0  0
    0.4258   -2.9162    0.1088 H   0  0  0  0  0  0
   -1.4275   -4.5315    0.2590 H   0  0  0  0  0  0
   -3.7567   -3.7810    0.3035 H   0  0  0  0  0  0
   -3.0538    1.1947    0.0041 H   0  0  0  0  0  0
   -2.4865    2.9197    0.6397 H   0  0  0  0  0  0
   -0.6168    5.0894    0.5722 H   0  0  0  0  0  0
   -0.9351    5.0661   -1.8319 H   0  0  0  0  0  0
   -2.6760    5.0550   -1.6381 H   0  0  0  0  0  0
   -0.7820    7.3292   -0.9455 H   0  0  0  0  0  0
   -1.9857    7.3103   -2.2059 H   0  0  0  0  0  0
   -2.7508    8.6141   -0.2117 H   0  0  0  0  0  0
   -3.8108    7.2665   -0.5398 H   0  0  0  0  0  0
   -1.6135    7.3621    1.5843 H   0  0  0  0  0  0
   -3.3308    7.3807    1.8847 H   0  0  0  0  0  0
   -3.5857    5.1093    1.0595 H   0  0  0  0  0  0
   -2.3180    5.1207    2.2690 H   0  0  0  0  0  0
    4.8780   -2.3619   -2.5586 N   0  0  0  0  0  0
    4.2692   -1.6726   -1.8558 C   0  0  0  0  0  0
    3.5034   -0.8076   -0.9730 C   0  0  0  0  0  0
    2.1053   -0.8314   -0.9666 C   0  0  0  0  0  0
    1.4200    0.0266   -0.0964 C   0  0  0  0  0  0
    2.1638    0.8606    0.7484 C   0  0  0  0  0  0
    3.5574    0.8254    0.6780 C   0  0  0  0  0  0
    4.2329    0.0070   -0.1680 N   0  0  0  0  0  0
    1.5603   -1.4943   -1.6244 H   0  0  0  0  0  0
    1.6738    1.5236    1.4467 H   0  0  0  0  0  0
    4.1561    1.4606    1.3140 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  3  0  0  0
 37 38  1  0  0  0
 38 43  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 39 44  1  0  0  0
 40 41  2  0  0  0
 41 42  1  0  0  0
 41 45  1  0  0  0
 42 43  2  0  0  0
 42 46  1  0  0  0
M  END
> <s_m_entry_id>
7491

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34110.7928070611

> <r_psp_Prime_Solv_GB>
-5188.91265442357

> <r_psp_Prime_Coulomb>
-26468.025032773

> <r_psp_Prime_vdW>
-4050.64117230186

> <r_psp_Prime_Covalent>
4418.45492847147

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.31831514771

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.098026898791

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.812441036193

> <r_psp_Prime_Bond_SGB>
49963.6880294614

> <r_psp_Prime_Angle_Covalent>
2222.94964325878

> <r_psp_Prime_Angle_SGB>
-21649.4031314451

> <r_psp_Prime_Torsion_Covalent>
1726.69284417649

> <r_psp_Prime_NB14_LJ>
4247.20657832745

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25571.5632501681

> <r_psp_Prime_NB14_SGB>
-15620.5963159918

> <r_psp_Prime_NBShort_LJ>
-7882.96093348611

> <r_psp_Prime_NBShort_Lipo>
-2175.31831514771

> <r_psp_Prime_NBShort_Elec>
-53055.3305681421

> <r_psp_Prime_NBShort_SGB>
18017.1905251081

> <r_psp_Prime_NBLong_LJ>
-414.886817143203

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1015.74228520095

> <r_psp_Prime_NBLong_SGB>
-1163.69035087953

> <r_psp_Prime_Self_SGB>
-34736.1014106767

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
415

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKFtjSF1bY0hdbjMpW2NIXWMzQyNOKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
43.599276

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,494754-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
5

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-9.35925174423775

> <r_i_glide_ligand_efficiency>
-0.359971220932221

> <r_i_glide_ligand_efficiency_sa>
-1.06641332559335

> <r_i_glide_ligand_efficiency_ln>
-2.19798956192443

> <r_i_glide_gscore>
-9.35925174423775

> <r_i_glide_evdw>
-43.0368614196777

> <r_i_glide_ecoul>
-0.883703172206879

> <r_i_glide_energy>
-43.9205645918846

> <r_i_glide_einternal>
2.59433889389038

> <r_i_glide_emodel>
-67.2706463166365

> <i_i_glide_confnum>
37

> <i_i_glide_posenum>
258

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
494754

> <s_rge_R1_s_m_title>
494754

> <s_rge_R1_s_m_entry_id>
15966

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.54

> <s_rge_R1_s_m_smiles>
[*]c1cc(C#N)ncc1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
2

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
54

> <r_rge_R1_r_sd_MW>
104.1094

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
8

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
36.68

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.9868

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
N#Cc1ccccn1

> <i_rge_R1_i_sd_canvasUID>
2

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
N#Cc1ccccn1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
74894a296a7f901681a4de6a898413f86245e31d73543c58dd8ea9b4

> <i_psp_number_heavy_atoms>
26

> <r_psp_MMGBSA_dG_Bind>
-41.9103843796765

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.67583162600931

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.4817766967999

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.000421815610479825

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.3825302154228

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.7846163016848

> <r_psp_MMGBSA_dG_Bind_vdW>
-48.11799372102

> <r_psp_Lig_Strain_Energy>
7.38838859335225

> <r_psp_Lig_Strain_Coulomb>
-0.827841798465045

> <r_psp_Lig_Strain_Covalent>
5.48197756491421

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0135032604555008

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.222831360093139

> <r_psp_Lig_Strain_vdW>
2.49791820635444

> <r_psp_Ligand_Energy>
26.3686180523993

> <r_psp_Ligand_Coulomb>
-4.43338720403217

> <r_psp_Ligand_Covalent>
22.5666259532579

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.41115259480859

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.1454903626641

> <r_psp_Ligand_vdW>
20.7920222606463

> <r_psp_Complex_Energy>
-34110.7928070611

> <r_psp_Complex_Coulomb>
-26468.025032773

> <r_psp_Complex_Covalent>
4418.45492847147

> <r_psp_Complex_Hbond>
-550.098026898791

> <r_psp_Complex_Lipo>
-2175.31831514771

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.91265442357

> <r_psp_Complex_vdW>
-4050.64117230186

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.2987729729721

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.84798982758366

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.000421815610252452

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.3960334758735

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.561784941593

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.6159119273789

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.61193786075679

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.41790679113519

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.84251625237932

> <r_i_glide_lipo>
-5.20259888575513

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.51253023576378

> <r_i_glide_erotb>
0.64027592409608

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
91

> <i_qp_#stars>
2

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   344.415

> <r_qp_dipole>
    14.086

> <r_qp_SASA>
   662.641

> <r_qp_FOSA>
   237.424

> <r_qp_FISA>
   141.988

> <r_qp_PISA>
   283.228

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1144.058

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.1734280

> <r_qp_ACxDN^.5/SA>
   0.0106710

> <r_qp_glob>
   0.7983360

> <r_qp_QPpolrz>
    40.410

> <r_qp_QPlogPC16>
    12.299

> <r_qp_QPlogPoct>
    21.363

> <r_qp_QPlogPw>
    11.399

> <r_qp_QPlogPo/w>
     3.546

> <r_qp_QPlogS>
    -6.931

> <r_qp_CIQPlogS>
    -6.030

> <r_qp_QPlogHERG>
    -6.146

> <r_qp_QPPCaco>
   446.094

> <r_qp_QPlogBB>
    -1.103

> <r_qp_QPPMDCK>
   206.738

> <r_qp_QPlogKp>
    -2.851

> <r_qp_IP(eV)>
     8.747

> <r_qp_EA(eV)>
     0.939

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.568

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
    95.131

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    85.565

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
26

> <r_qp_Jm>
5.69086096368545e-005

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,494754
                    3D
 Structure written by MMmdl.
 46 49  0  0  1  0            999 V2000
   -3.3191   -1.7053    0.0326 C   0  0  0  0  0  0
   -2.2614   -0.7911   -0.0276 C   0  0  0  0  0  0
   -0.8938   -1.1916   -0.0111 C   0  0  0  0  0  0
   -0.6101   -2.5669    0.0888 C   0  0  0  0  0  0
   -1.6604   -3.4807    0.1514 C   0  0  0  0  0  0
   -2.9846   -3.0558    0.1209 C   0  0  0  0  0  0
   -0.0860    0.0054   -0.0924 C   0  0  0  0  0  0
   -0.9830    1.0863   -0.1430 C   0  0  0  0  0  0
   -2.2644    0.5797   -0.1125 N   0  0  0  0  0  0
   -0.7196    2.4958   -0.3370 C   0  0  0  0  0  0
   -1.6122    3.3200    0.2476 N   0  0  0  0  0  0
    0.2573    2.8861   -0.9782 O   0  0  0  0  0  0
   -1.5808    4.7833    0.1997 C   0  0  0  0  0  0
   -1.9115    5.3995   -1.1859 C   0  0  0  0  0  0
   -1.9162    6.9411   -1.1915 C   0  0  0  0  0  0
   -2.7855    7.5280   -0.0676 C   0  0  0  0  0  0
   -2.3605    6.9858    1.3064 C   0  0  0  0  0  0
   -2.3716    5.4452    1.3539 C   0  0  0  0  0  0
   -4.3517   -1.3887    0.0144 H   0  0  0  0  0  0
    0.4079   -2.9236    0.1253 H   0  0  0  0  0  0
   -1.4435   -4.5363    0.2275 H   0  0  0  0  0  0
   -3.7737   -3.7919    0.1711 H   0  0  0  0  0  0
   -3.0748    1.1796   -0.1666 H   0  0  0  0  0  0
   -2.4116    2.9106    0.7079 H   0  0  0  0  0  0
   -0.5435    5.0689    0.3941 H   0  0  0  0  0  0
   -1.2068    5.0446   -1.9391 H   0  0  0  0  0  0
   -2.9010    5.0591   -1.4952 H   0  0  0  0  0  0
   -0.8929    7.3041   -1.0830 H   0  0  0  0  0  0
   -2.2645    7.3063   -2.1586 H   0  0  0  0  0  0
   -2.7169    8.6164   -0.0747 H   0  0  0  0  0  0
   -3.8339    7.2864   -0.2496 H   0  0  0  0  0  0
   -1.3583    7.3464    1.5431 H   0  0  0  0  0  0
   -3.0156    7.3850    2.0817 H   0  0  0  0  0  0
   -3.4111    5.1171    1.3036 H   0  0  0  0  0  0
   -1.9808    5.1128    2.3169 H   0  0  0  0  0  0
    4.3727    3.0834    1.9794 N   0  0  0  0  0  0
    3.9224    2.2056    1.3743 C   0  0  0  0  0  0
    3.3580    1.1026    0.6143 C   0  0  0  0  0  0
    4.1736    0.1791   -0.0444 C   0  0  0  0  0  0
    3.5605   -0.8530   -0.7569 C   0  0  0  0  0  0
    2.1667   -0.9327   -0.7946 C   0  0  0  0  0  0
    1.4138    0.0339   -0.1155 C   0  0  0  0  0  0
    2.0025    1.0372    0.5916 N   0  0  0  0  0  0
    5.2516    0.2533   -0.0114 H   0  0  0  0  0  0
    4.1605   -1.5835   -1.2793 H   0  0  0  0  0  0
    1.6884   -1.7205   -1.3570 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  3  0  0  0
 37 38  1  0  0  0
 38 43  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 39 44  1  0  0  0
 40 41  2  0  0  0
 40 45  1  0  0  0
 41 42  1  0  0  0
 41 46  1  0  0  0
 42 43  2  0  0  0
M  END
> <s_m_entry_id>
7566

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34109.6578053856

> <r_psp_Prime_Solv_GB>
-5192.21437905424

> <r_psp_Prime_Coulomb>
-26465.0746644317

> <r_psp_Prime_vdW>
-4048.6550615336

> <r_psp_Prime_Covalent>
4418.35564766723

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.70513354848

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.111680497276

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.363363817863

> <r_psp_Prime_Bond_SGB>
49972.0107344806

> <r_psp_Prime_Angle_Covalent>
2222.70535042622

> <r_psp_Prime_Angle_SGB>
-21652.0333665804

> <r_psp_Prime_Torsion_Covalent>
1727.28693342315

> <r_psp_Prime_NB14_LJ>
4248.11495206744

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25578.6957317726

> <r_psp_Prime_NB14_SGB>
-15627.564899868

> <r_psp_Prime_NBShort_LJ>
-7881.92337296608

> <r_psp_Prime_NBShort_Lipo>
-2175.70513354848

> <r_psp_Prime_NBShort_Elec>
-53065.7778417415

> <r_psp_Prime_NBShort_SGB>
18025.0301349375

> <r_psp_Prime_NBLong_LJ>
-414.846640634955

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1022.00744553725

> <r_psp_Prime_NBLong_SGB>
-1167.66144029626

> <r_psp_Prime_Self_SGB>
-34741.9955417277

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
490

> <i_lp_mmshare_version>
53156

> <s_epik_input>
TiNDYzFbY0hdW2NIXVtjSF1jKG4xKS1jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
44.809682

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,494754-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
7

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-9.49476978162444

> <r_i_glide_ligand_efficiency>
-0.365183453139401

> <r_i_glide_ligand_efficiency_sa>
-1.08185454299798

> <r_i_glide_ligand_efficiency_ln>
-2.22981552833374

> <r_i_glide_gscore>
-9.49476978162444

> <r_i_glide_evdw>
-46.0302734375

> <r_i_glide_ecoul>
-1.32817268371582

> <r_i_glide_energy>
-47.3584461212158

> <r_i_glide_einternal>
2.61569166183472

> <r_i_glide_emodel>
-70.0322138260314

> <i_i_glide_confnum>
45

> <i_i_glide_posenum>
326

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
494754

> <s_rge_R1_s_m_title>
494754

> <s_rge_R1_s_m_entry_id>
15968

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.54

> <s_rge_R1_s_m_smiles>
[*]c1cccc(n1)C#N

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
2

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
54

> <r_rge_R1_r_sd_MW>
104.1094

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
8

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
36.68

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.9868

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
N#Cc1ccccn1

> <i_rge_R1_i_sd_canvasUID>
2

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
N#Cc1ccccn1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
7ee1b071133ce411990464a8cd1a16f7296b751c0e08689c7a42945c

> <i_psp_number_heavy_atoms>
26

> <r_psp_MMGBSA_dG_Bind>
-45.1371540311302

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.47522377159112

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.84894521476417

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0140754140952595

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.8368469491838

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
25.3173611665134

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.9773142774475

> <r_psp_Lig_Strain_Energy>
6.03445102166937

> <r_psp_Lig_Strain_Coulomb>
-1.45400663256756

> <r_psp_Lig_Strain_Covalent>
2.84914608287684

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0208864203391483

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.730251193068185

> <r_psp_Lig_Strain_vdW>
3.88817395795273

> <r_psp_Ligand_Energy>
30.7303893792866

> <r_psp_Ligand_Coulomb>
-2.68362671712936

> <r_psp_Ligand_Covalent>
25.1001766310606

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.34365426182093

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.979959858163

> <r_psp_Ligand_vdW>
20.6374535853394

> <r_psp_Complex_Energy>
-34109.6578053856

> <r_psp_Complex_Coulomb>
-26465.0746644317

> <r_psp_Complex_Covalent>
4418.35564766723

> <r_psp_Complex_Hbond>
-550.111680497276

> <r_psp_Complex_Lipo>
-2175.70513354848

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5192.21437905424

> <r_psp_Complex_vdW>
-4048.6550615336

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-51.1716050527539

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-2.02121713906672

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0140754140950321

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.857733369518

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
24.5871099734468

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.8654882354049

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.7360443858127

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.60406657871905

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.6003125171284

> <r_i_glide_lipo>
-4.9061966651364

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.72810946615175

> <r_i_glide_erotb>
0.64027592409608

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
52

> <i_qp_#stars>
2

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   344.415

> <r_qp_dipole>
     8.775

> <r_qp_SASA>
   664.998

> <r_qp_FOSA>
   236.299

> <r_qp_FISA>
   126.664

> <r_qp_PISA>
   302.035

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1147.179

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0671190

> <r_qp_ACxDN^.5/SA>
   0.0106332

> <r_qp_glob>
   0.7969522

> <r_qp_QPpolrz>
    40.714

> <r_qp_QPlogPC16>
    12.356

> <r_qp_QPlogPoct>
    19.962

> <r_qp_QPlogPw>
    11.428

> <r_qp_QPlogPo/w>
     3.693

> <r_qp_QPlogS>
    -6.972

> <r_qp_CIQPlogS>
    -6.030

> <r_qp_QPlogHERG>
    -6.258

> <r_qp_QPPCaco>
   623.370

> <r_qp_QPlogBB>
    -0.947

> <r_qp_QPPMDCK>
   296.821

> <r_qp_QPlogKp>
    -2.502

> <r_qp_IP(eV)>
     8.560

> <r_qp_EA(eV)>
     0.807

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.575

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    83.784

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
26

> <r_qp_Jm>
0.000115603061611517

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,494754
                    3D
 Structure written by MMmdl.
 46 49  0  0  1  0            999 V2000
   -3.3123   -1.7244   -0.3798 C   0  0  0  0  0  0
   -2.2637   -0.8093   -0.2352 C   0  0  0  0  0  0
   -0.9023   -1.2129   -0.1387 C   0  0  0  0  0  0
   -0.6063   -2.5860   -0.1989 C   0  0  0  0  0  0
   -1.6474   -3.5007   -0.3455 C   0  0  0  0  0  0
   -2.9701   -3.0756   -0.4331 C   0  0  0  0  0  0
   -0.1071   -0.0201    0.0072 C   0  0  0  0  0  0
   -0.9888    1.0677   -0.0308 C   0  0  0  0  0  0
   -2.2680    0.5635   -0.1531 N   0  0  0  0  0  0
   -0.7009    2.4800    0.1271 C   0  0  0  0  0  0
   -1.6823    3.3120   -0.2776 N   0  0  0  0  0  0
    0.3774    2.8692    0.5783 O   0  0  0  0  0  0
   -1.6383    4.7752   -0.2293 C   0  0  0  0  0  0
   -2.6621    5.4418   -1.1796 C   0  0  0  0  0  0
   -2.6381    6.9821   -1.1331 C   0  0  0  0  0  0
   -2.7474    7.5229    0.3016 C   0  0  0  0  0  0
   -1.6542    6.9300    1.2055 C   0  0  0  0  0  0
   -1.6577    5.3885    1.1966 C   0  0  0  0  0  0
   -4.3429   -1.4086   -0.4490 H   0  0  0  0  0  0
    0.4139   -2.9341   -0.1304 H   0  0  0  0  0  0
   -1.4247   -4.5567   -0.3909 H   0  0  0  0  0  0
   -3.7518   -3.8127   -0.5455 H   0  0  0  0  0  0
   -3.0781    1.1655   -0.1739 H   0  0  0  0  0  0
   -2.5621    2.9088   -0.5630 H   0  0  0  0  0  0
   -0.6679    5.0587   -0.6454 H   0  0  0  0  0  0
   -2.4952    5.1108   -2.2057 H   0  0  0  0  0  0
   -3.6657    5.1154   -0.9021 H   0  0  0  0  0  0
   -1.7124    7.3419   -1.5851 H   0  0  0  0  0  0
   -3.4482    7.3835   -1.7432 H   0  0  0  0  0  0
   -2.6741    8.6112    0.2947 H   0  0  0  0  0  0
   -3.7307    7.2853    0.7101 H   0  0  0  0  0  0
   -0.6784    7.2892    0.8746 H   0  0  0  0  0  0
   -1.7790    7.2940    2.2259 H   0  0  0  0  0  0
   -2.5577    5.0510    1.7131 H   0  0  0  0  0  0
   -0.8080    5.0298    1.7790 H   0  0  0  0  0  0
    0.9074   -1.7075    3.2658 N   0  0  0  0  0  0
    1.4307   -1.1960    2.3689 C   0  0  0  0  0  0
    2.0879   -0.5519    1.2376 C   0  0  0  0  0  0
    1.3835    0.0037    0.1507 C   0  0  0  0  0  0
    2.1334    0.6201   -0.8598 C   0  0  0  0  0  0
    3.5250    0.6658   -0.7716 C   0  0  0  0  0  0
    4.1392    0.0860    0.3373 C   0  0  0  0  0  0
    3.4430   -0.5162    1.3336 N   0  0  0  0  0  0
    1.6398    1.0644   -1.7123 H   0  0  0  0  0  0
    4.1121    1.1394   -1.5446 H   0  0  0  0  0  0
    5.2140    0.1009    0.4414 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  3  0  0  0
 37 38  1  0  0  0
 38 43  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 40 41  2  0  0  0
 40 44  1  0  0  0
 41 42  1  0  0  0
 41 45  1  0  0  0
 42 43  2  0  0  0
 42 46  1  0  0  0
M  END
> <s_m_entry_id>
7533

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34096.5881450663

> <r_psp_Prime_Solv_GB>
-5191.57678662673

> <r_psp_Prime_Coulomb>
-26454.8935039724

> <r_psp_Prime_vdW>
-4050.19696594463

> <r_psp_Prime_Covalent>
4421.27826407401

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2174.83977020801

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.106848401046

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.706863756485

> <r_psp_Prime_Bond_SGB>
49978.3549330437

> <r_psp_Prime_Angle_Covalent>
2221.5778353852

> <r_psp_Prime_Angle_SGB>
-21647.1646178246

> <r_psp_Prime_Torsion_Covalent>
1730.99356493232

> <r_psp_Prime_NB14_LJ>
4248.44739108609

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25585.9286892386

> <r_psp_Prime_NB14_SGB>
-15636.9930657743

> <r_psp_Prime_NBShort_LJ>
-7883.74608802162

> <r_psp_Prime_NBShort_Lipo>
-2174.83977020801

> <r_psp_Prime_NBShort_Elec>
-53059.7913877661

> <r_psp_Prime_NBShort_SGB>
18028.9451917595

> <r_psp_Prime_NBLong_LJ>
-414.898269009096

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.96919455507

> <r_psp_Prime_NBLong_SGB>
-1166.03083103012

> <r_psp_Prime_Self_SGB>
-34748.6883968009

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
457

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKGMzQyNOKVtjSF1bY0hdW2NIXW4zKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
45.263834

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,494754-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
4

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.61563194788819

> <r_i_glide_ligand_efficiency>
-0.331370459534161

> <r_i_glide_ligand_efficiency_sa>
-0.981683682490156

> <r_i_glide_ligand_efficiency_ln>
-2.0233528927673

> <r_i_glide_gscore>
-8.61563194788819

> <r_i_glide_evdw>
-41.2937164306641

> <r_i_glide_ecoul>
-1.43845951557159

> <r_i_glide_energy>
-42.7321759462357

> <r_i_glide_einternal>
4.38818883895874

> <r_i_glide_emodel>
-59.6774441879356

> <i_i_glide_confnum>
9

> <i_i_glide_posenum>
372

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
494754

> <s_rge_R1_s_m_title>
494754

> <s_rge_R1_s_m_entry_id>
15965

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.54

> <s_rge_R1_s_m_smiles>
[*]c1c(C#N)nccc1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
2

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
54

> <r_rge_R1_r_sd_MW>
104.1094

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
8

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
36.68

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.9868

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
N#Cc1ccccn1

> <i_rge_R1_i_sd_canvasUID>
2

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
N#Cc1ccccn1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
a448d24f7be10494bb8c9b977aac94cf57cf7df1a6bd4e991dab8919

> <i_psp_number_heavy_atoms>
26

> <r_psp_MMGBSA_dG_Bind>
-45.2885304575539

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-7.43392577413033

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.73060185838585

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00924331786507082

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.9873215558273

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
26.3165829975596

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.9052246655906

> <r_psp_Lig_Strain_Energy>
7.04856618016188

> <r_psp_Lig_Strain_Coulomb>
-0.651213711068571

> <r_psp_Lig_Strain_Covalent>
5.73080272649867

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0651020965796087

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.0495551619629424

> <r_psp_Lig_Strain_vdW>
1.85431990618923

> <r_psp_Ligand_Energy>
43.9514261250201

> <r_psp_Ligand_Coulomb>
11.456235744762

> <r_psp_Ligand_Covalent>
25.1411363942125

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.32781631470118

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.3415892617043

> <r_psp_Ligand_vdW>
20.0234595624511

> <r_psp_Complex_Energy>
-34096.5881450663

> <r_psp_Complex_Coulomb>
-26454.8935039724

> <r_psp_Complex_Covalent>
4421.27826407401

> <r_psp_Complex_Hbond>
-550.106848401046

> <r_psp_Complex_Lipo>
-2174.83977020801

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5191.57678662673

> <r_psp_Complex_vdW>
-4050.19696594463

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-52.3370966376606

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.78271206310092

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00924331786484345

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.0524236524016

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
26.267027835599

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.7595445717843

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.74186655605976

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.61279983408965

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.6358627741674

> <r_i_glide_lipo>
-4.42859127200215

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.54686185111318

> <r_i_glide_erotb>
0.64027592409608

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
860

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   344.415

> <r_qp_dipole>
    10.574

> <r_qp_SASA>
   656.610

> <r_qp_FOSA>
   239.850

> <r_qp_FISA>
   129.513

> <r_qp_PISA>
   287.247

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1141.270

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0979782

> <r_qp_ACxDN^.5/SA>
   0.0107691

> <r_qp_glob>
   0.8043588

> <r_qp_QPpolrz>
    40.337

> <r_qp_QPlogPC16>
    12.207

> <r_qp_QPlogPoct>
    20.272

> <r_qp_QPlogPw>
    11.327

> <r_qp_QPlogPo/w>
     3.624

> <r_qp_QPlogS>
    -6.827

> <r_qp_CIQPlogS>
    -6.030

> <r_qp_QPlogHERG>
    -6.068

> <r_qp_QPPCaco>
   585.766

> <r_qp_QPlogBB>
    -0.952

> <r_qp_QPPMDCK>
   277.515

> <r_qp_QPlogKp>
    -2.607

> <r_qp_IP(eV)>
     8.658

> <r_qp_EA(eV)>
     0.778

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.564

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    86.154

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
26

> <r_qp_Jm>
0.000126977621446108

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,494759
                    3D
 Structure written by MMmdl.
 46 49  0  0  1  0            999 V2000
   -3.3422   -1.7331    0.3091 C   0  0  0  0  0  0
   -2.2840   -0.8256    0.1868 C   0  0  0  0  0  0
   -0.9227   -1.2384    0.1275 C   0  0  0  0  0  0
   -0.6386   -2.6132    0.2088 C   0  0  0  0  0  0
   -1.6892   -3.5201    0.3326 C   0  0  0  0  0  0
   -3.0107   -3.0860    0.3799 C   0  0  0  0  0  0
   -0.1149   -0.0514   -0.0064 C   0  0  0  0  0  0
   -0.9929    1.0413    0.0067 C   0  0  0  0  0  0
   -2.2777    0.5465    0.0992 N   0  0  0  0  0  0
   -0.6986    2.4499   -0.1660 C   0  0  0  0  0  0
   -1.6515    3.2898    0.2873 N   0  0  0  0  0  0
    0.3578    2.8277   -0.6752 O   0  0  0  0  0  0
   -1.6020    4.7524    0.2287 C   0  0  0  0  0  0
   -1.6919    5.3567   -1.1984 C   0  0  0  0  0  0
   -1.6851    6.8980   -1.2186 C   0  0  0  0  0  0
   -2.7288    7.5002   -0.2644 C   0  0  0  0  0  0
   -2.5457    6.9708    1.1670 C   0  0  0  0  0  0
   -2.5707    5.4307    1.2277 C   0  0  0  0  0  0
   -4.3720   -1.4102    0.3498 H   0  0  0  0  0  0
    0.3805   -2.9689    0.1741 H   0  0  0  0  0  0
   -1.4749   -4.5772    0.3927 H   0  0  0  0  0  0
   -3.8003   -3.8170    0.4755 H   0  0  0  0  0  0
   -3.0840    1.1540    0.0956 H   0  0  0  0  0  0
   -2.5131    2.8933    0.6320 H   0  0  0  0  0  0
   -0.6095    5.0328    0.5912 H   0  0  0  0  0  0
   -0.8738    4.9923   -1.8210 H   0  0  0  0  0  0
   -2.6180    5.0182   -1.6657 H   0  0  0  0  0  0
   -0.6929    7.2569   -0.9407 H   0  0  0  0  0  0
   -1.8617    7.2551   -2.2340 H   0  0  0  0  0  0
   -2.6540    8.5884   -0.2710 H   0  0  0  0  0  0
   -3.7325    7.2604   -0.6192 H   0  0  0  0  0  0
   -1.5974    7.3326    1.5679 H   0  0  0  0  0  0
   -3.3224    7.3788    1.8151 H   0  0  0  0  0  0
   -3.5889    5.1059    1.0071 H   0  0  0  0  0  0
   -2.3496    5.1076    2.2462 H   0  0  0  0  0  0
    1.0003   -1.9503   -3.1156 N   0  0  0  0  0  0
    1.4971   -1.3809   -2.2392 C   0  0  0  0  0  0
    2.1232   -0.6634   -1.1335 C   0  0  0  0  0  0
    3.5195   -0.5665   -1.0931 C   0  0  0  0  0  0
    4.1377    0.1426   -0.0629 C   0  0  0  0  0  0
    3.3349    0.7418    0.9056 C   0  0  0  0  0  0
    1.9815    0.6598    0.8920 N   0  0  0  0  0  0
    1.3807   -0.0361   -0.1119 C   0  0  0  0  0  0
    4.1311   -1.0288   -1.8554 H   0  0  0  0  0  0
    5.2135    0.2291   -0.0198 H   0  0  0  0  0  0
    3.7750    1.3034    1.7165 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  3  0  0  0
 37 38  1  0  0  0
 38 43  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 39 44  1  0  0  0
 40 41  2  0  0  0
 40 45  1  0  0  0
 41 42  1  0  0  0
 41 46  1  0  0  0
 42 43  2  0  0  0
M  END
> <s_m_entry_id>
7576

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34106.4855195471

> <r_psp_Prime_Solv_GB>
-5188.01930807239

> <r_psp_Prime_Coulomb>
-26469.7938008896

> <r_psp_Prime_vdW>
-4050.88929735089

> <r_psp_Prime_Covalent>
4424.23675521975

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.66443437423

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.102900092235

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.40996571442

> <r_psp_Prime_Bond_SGB>
49968.1600063957

> <r_psp_Prime_Angle_Covalent>
2223.62834589641

> <r_psp_Prime_Angle_SGB>
-21650.4931800979

> <r_psp_Prime_Torsion_Covalent>
1733.19844360892

> <r_psp_Prime_NB14_LJ>
4249.4325022673

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25564.4882984263

> <r_psp_Prime_NB14_SGB>
-15623.6468551805

> <r_psp_Prime_NBShort_LJ>
-7885.48145000711

> <r_psp_Prime_NBShort_Lipo>
-2175.66443437423

> <r_psp_Prime_NBShort_Elec>
-53052.1651617059

> <r_psp_Prime_NBShort_SGB>
18020.6721562085

> <r_psp_Prime_NBLong_LJ>
-414.840349611079

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.88306239002

> <r_psp_Prime_NBLong_SGB>
-1163.18072386409

> <r_psp_Prime_Self_SGB>
-34739.5307115341

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
500

> <i_lp_mmshare_version>
53156

> <s_epik_input>
TiNDYzFbY0hdW2NIXVtjSF1uYzEtYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
47.543014

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,494759-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
11

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-9.68476480569617

> <r_i_glide_ligand_efficiency>
-0.372490954065237

> <r_i_glide_ligand_efficiency_sa>
-1.10350298573714

> <r_i_glide_ligand_efficiency_ln>
-2.27443523631246

> <r_i_glide_gscore>
-9.68476480569617

> <r_i_glide_evdw>
-43.9999237060547

> <r_i_glide_ecoul>
-1.2128210067749

> <r_i_glide_energy>
-45.2127447128296

> <r_i_glide_einternal>
4.32986259460449

> <r_i_glide_emodel>
-64.6872714630028

> <i_i_glide_confnum>
54

> <i_i_glide_posenum>
367

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
494759

> <s_rge_R1_s_m_title>
494759

> <s_rge_R1_s_m_entry_id>
15972

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.55

> <s_rge_R1_s_m_smiles>
[*]c1c(C#N)cccn1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
3

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
55

> <r_rge_R1_r_sd_MW>
104.1094

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
8

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
36.68

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.5583

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
N#Cc1cccnc1

> <i_rge_R1_i_sd_canvasUID>
3

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
N#Cc1cccnc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
faae073cf563ef965182013d95b4e7d5905deb1f253b0a50f92eb3f0

> <i_psp_number_heavy_atoms>
26

> <r_psp_MMGBSA_dG_Bind>
-39.1136841837069

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.23953314612299

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.27692372806996

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00529500905361147

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.698457481798

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
29.2933200427215

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.7406423174407

> <r_psp_Lig_Strain_Energy>
7.60324656097858

> <r_psp_Lig_Strain_Coulomb>
0.28135023120489

> <r_psp_Lig_Strain_Covalent>
6.27712459618621

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.151706651267256

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.10438351477153

> <r_psp_Lig_Strain_vdW>
1.99744859709175

> <r_psp_Ligand_Energy>
27.8792053703602

> <r_psp_Ligand_Coulomb>
-7.63845380047572

> <r_psp_Ligand_Covalent>
27.5533056702712

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.44134455494952

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.7608477525263

> <r_psp_Ligand_vdW>
20.1665458080405

> <r_psp_Complex_Energy>
-34106.4855195471

> <r_psp_Complex_Coulomb>
-26469.7938008896

> <r_psp_Complex_Covalent>
4424.23675521975

> <r_psp_Complex_Hbond>
-550.102900092235

> <r_psp_Complex_Lipo>
-2175.66443437423

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.01930807239

> <r_psp_Complex_vdW>
-4050.88929735089

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-46.7169307446384

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.52088337736859

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868114916375

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00529500905338409

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.8501641330599

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
30.3977035574944

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.7380909145368

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.50437246860411

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.25655870290617

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.18572038807769

> <r_i_glide_lipo>
-5.23523224250185

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.70788915097144

> <r_i_glide_erotb>
0.64027592409608

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
28

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   344.415

> <r_qp_dipole>
     6.448

> <r_qp_SASA>
   659.213

> <r_qp_FOSA>
   239.899

> <r_qp_FISA>
   119.489

> <r_qp_PISA>
   299.825

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1143.332

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0363599

> <r_qp_ACxDN^.5/SA>
   0.0107265

> <r_qp_glob>
   0.8021480

> <r_qp_QPpolrz>
    40.539

> <r_qp_QPlogPC16>
    12.247

> <r_qp_QPlogPoct>
    19.460

> <r_qp_QPlogPw>
    11.350

> <r_qp_QPlogPo/w>
     3.719

> <r_qp_QPlogS>
    -6.872

> <r_qp_CIQPlogS>
    -6.030

> <r_qp_QPlogHERG>
    -6.163

> <r_qp_QPPCaco>
   729.092

> <r_qp_QPlogBB>
    -0.855

> <r_qp_QPPMDCK>
   351.588

> <r_qp_QPlogKp>
    -2.377

> <r_qp_IP(eV)>
     8.532

> <r_qp_EA(eV)>
     0.690

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.568

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    84.548

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
26

> <r_qp_Jm>
0.000193959150263518

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,494759
                    3D
 Structure written by MMmdl.
 46 49  0  0  1  0            999 V2000
   -3.2838   -1.7099    0.1530 C   0  0  0  0  0  0
   -2.2393   -0.7839    0.0547 C   0  0  0  0  0  0
   -0.8692   -1.1717    0.0253 C   0  0  0  0  0  0
   -0.5637   -2.5424    0.1093 C   0  0  0  0  0  0
   -1.6009   -3.4676    0.2104 C   0  0  0  0  0  0
   -2.9305   -3.0568    0.2301 C   0  0  0  0  0  0
   -0.0793    0.0311   -0.0857 C   0  0  0  0  0  0
   -0.9800    1.1063   -0.0987 C   0  0  0  0  0  0
   -2.2566    0.5876   -0.0339 N   0  0  0  0  0  0
   -0.7179    2.5199   -0.2743 C   0  0  0  0  0  0
   -1.6581    3.3378    0.2407 N   0  0  0  0  0  0
    0.3052    2.9205   -0.8315 O   0  0  0  0  0  0
   -1.6273    4.8016    0.2102 C   0  0  0  0  0  0
   -1.8228    5.4350   -1.1931 C   0  0  0  0  0  0
   -1.8293    6.9767   -1.1792 C   0  0  0  0  0  0
   -2.8047    7.5493   -0.1380 C   0  0  0  0  0  0
   -2.5163    6.9885    1.2639 C   0  0  0  0  0  0
   -2.5293    5.4476    1.2893 C   0  0  0  0  0  0
   -4.3198   -1.4051    0.1712 H   0  0  0  0  0  0
    0.4610   -2.8828    0.1002 H   0  0  0  0  0  0
   -1.3699   -4.5209    0.2755 H   0  0  0  0  0  0
   -3.7089   -3.8017    0.3091 H   0  0  0  0  0  0
   -3.0738    1.1800   -0.0605 H   0  0  0  0  0  0
   -2.4969    2.9235    0.6191 H   0  0  0  0  0  0
   -0.6147    5.0862    0.5087 H   0  0  0  0  0  0
   -1.0476    5.0910   -1.8790 H   0  0  0  0  0  0
   -2.7768    5.0980   -1.6017 H   0  0  0  0  0  0
   -0.8220    7.3386   -0.9665 H   0  0  0  0  0  0
   -2.0822    7.3543   -2.1708 H   0  0  0  0  0  0
   -2.7365    8.6378   -0.1239 H   0  0  0  0  0  0
   -3.8301    7.3108   -0.4249 H   0  0  0  0  0  0
   -1.5425    7.3459    1.6026 H   0  0  0  0  0  0
   -3.2453    7.3770    1.9763 H   0  0  0  0  0  0
   -3.5581    5.1195    1.1320 H   0  0  0  0  0  0
   -2.2360    5.1021    2.2818 H   0  0  0  0  0  0
    4.9711    2.5467    2.0699 N   0  0  0  0  0  0
    4.3431    1.8325    1.4108 C   0  0  0  0  0  0
    3.5532    0.9350    0.5826 C   0  0  0  0  0  0
    2.1570    0.9346    0.6580 C   0  0  0  0  0  0
    1.4134    0.0718   -0.1575 C   0  0  0  0  0  0
    2.1182   -0.7879   -1.0083 C   0  0  0  0  0  0
    3.4728   -0.8065   -1.0951 N   0  0  0  0  0  0
    4.1698    0.0510   -0.3070 C   0  0  0  0  0  0
    1.6473    1.5995    1.3419 H   0  0  0  0  0  0
    1.5960   -1.4797   -1.6530 H   0  0  0  0  0  0
    5.2458    0.0113   -0.4039 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  3  0  0  0
 37 38  1  0  0  0
 38 43  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 39 44  1  0  0  0
 40 41  2  0  0  0
 41 42  1  0  0  0
 41 45  1  0  0  0
 42 43  2  0  0  0
 43 46  1  0  0  0
M  END
> <s_m_entry_id>
7381

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34111.5506462202

> <r_psp_Prime_Solv_GB>
-5192.21633443771

> <r_psp_Prime_Coulomb>
-26467.1755578208

> <r_psp_Prime_vdW>
-4046.97226740899

> <r_psp_Prime_Covalent>
4416.99350080598

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.76951034442

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.157943026695

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.127615291615

> <r_psp_Prime_Bond_SGB>
49967.9272286063

> <r_psp_Prime_Angle_Covalent>
2222.24321674453

> <r_psp_Prime_Angle_SGB>
-21649.8685720252

> <r_psp_Prime_Torsion_Covalent>
1726.62266876983

> <r_psp_Prime_NB14_LJ>
4248.25148910353

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25577.6500079599

> <r_psp_Prime_NB14_SGB>
-15625.3455532579

> <r_psp_Prime_NBShort_LJ>
-7880.45982211879

> <r_psp_Prime_NBShort_Lipo>
-2175.76951034442

> <r_psp_Prime_NBShort_Elec>
-53065.6714569687

> <r_psp_Prime_NBShort_SGB>
18022.3939176194

> <r_psp_Prime_NBLong_LJ>
-414.763934393738

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1020.84589118801

> <r_psp_Prime_NBLong_SGB>
-1167.02429134522

> <r_psp_Prime_Self_SGB>
-34740.2990640352

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
305

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKFtjSF1jM0MjTilbY0hdbltjSF0zKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
41.625826

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,494759-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
9

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-9.22880522239868

> <r_i_glide_ligand_efficiency>
-0.354954047015334

> <r_i_glide_ligand_efficiency_sa>
-1.05154996760619

> <r_i_glide_ligand_efficiency_ln>
-2.16735462430047

> <r_i_glide_gscore>
-9.22880522239868

> <r_i_glide_evdw>
-44.6243782043457

> <r_i_glide_ecoul>
-0.714227676391602

> <r_i_glide_energy>
-45.3386058807373

> <r_i_glide_einternal>
2.8061044216156

> <r_i_glide_emodel>
-66.4015999790966

> <i_i_glide_confnum>
60

> <i_i_glide_posenum>
338

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
494759

> <s_rge_R1_s_m_title>
494759

> <s_rge_R1_s_m_entry_id>
15970

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.55

> <s_rge_R1_s_m_smiles>
[*]c1cc(C#N)cnc1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
3

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
55

> <r_rge_R1_r_sd_MW>
104.1094

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
8

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
36.68

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.5583

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
N#Cc1cccnc1

> <i_rge_R1_i_sd_canvasUID>
3

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
N#Cc1cccnc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
9c0eb4c24108e5e00abae9711f7b123257aa4ae826b5b944a1d124ff

> <i_psp_number_heavy_atoms>
26

> <r_psp_MMGBSA_dG_Bind>
-43.679141010165

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.68412679346511

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.83197710277818

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0603379435135594

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.8873336454917

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
25.5081483319045

> <r_psp_MMGBSA_dG_Bind_vdW>
-44.3874680622862

> <r_psp_Lig_Strain_Energy>
7.33396392676458

> <r_psp_Lig_Strain_Coulomb>
-1.28120586033667

> <r_psp_Lig_Strain_Covalent>
3.83217797089065

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0462986431267856

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.682527812768683

> <r_psp_Lig_Strain_vdW>
4.14676264656875

> <r_psp_Ligand_Energy>
27.3795355237305

> <r_psp_Ligand_Coulomb>
-3.57561708437004

> <r_psp_Ligand_Covalent>
22.7549978817896

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.35754436144448

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.1727024070264

> <r_psp_Ligand_vdW>
20.7304014947818

> <r_psp_Complex_Energy>
-34111.5506462202

> <r_psp_Complex_Coulomb>
-26467.1755578208

> <r_psp_Complex_Covalent>
4416.99350080598

> <r_psp_Complex_Hbond>
-550.157943026695

> <r_psp_Complex_Lipo>
-2175.76951034442

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5192.21633443771

> <r_psp_Complex_vdW>
-4046.97226740899

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-51.0131049368792

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.40292093316748

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.060337943513332

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.8410350023601

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
24.8256205191383

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.5342307088595

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.67996696192942

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.51995044289414

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.2579029432857

> <r_i_glide_lipo>
-4.94131473711937

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.58941334769936

> <r_i_glide_erotb>
0.64027592409608

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
145

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   344.415

> <r_qp_dipole>
    11.017

> <r_qp_SASA>
   661.513

> <r_qp_FOSA>
   237.327

> <r_qp_FISA>
   145.862

> <r_qp_PISA>
   278.324

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1143.304

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.1061698

> <r_qp_ACxDN^.5/SA>
   0.0117582

> <r_qp_glob>
   0.7993456

> <r_qp_QPpolrz>
    40.333

> <r_qp_QPlogPC16>
    12.284

> <r_qp_QPlogPoct>
    20.699

> <r_qp_QPlogPw>
    11.881

> <r_qp_QPlogPo/w>
     3.314

> <r_qp_QPlogS>
    -6.757

> <r_qp_CIQPlogS>
    -5.848

> <r_qp_QPlogHERG>
    -6.106

> <r_qp_QPPCaco>
   409.916

> <r_qp_QPlogBB>
    -1.139

> <r_qp_QPPMDCK>
   188.677

> <r_qp_QPlogKp>
    -2.939

> <r_qp_IP(eV)>
     8.681

> <r_qp_EA(eV)>
     0.896

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.479

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
    93.110

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    85.855

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
26

> <r_qp_Jm>
6.93465127542189e-005

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,495173
                    3D
 Structure written by MMmdl.
 49 51  0  0  1  0            999 V2000
   -3.3263   -1.3872    0.2043 C   0  0  0  0  0  0
   -2.1753   -0.5923    0.1662 C   0  0  0  0  0  0
   -0.8690   -1.1475    0.0522 C   0  0  0  0  0  0
   -0.7345   -2.5446   -0.0213 C   0  0  0  0  0  0
   -1.8798   -3.3378    0.0140 C   0  0  0  0  0  0
   -3.1456   -2.7683    0.1239 C   0  0  0  0  0  0
    0.0536   -0.0433    0.0478 C   0  0  0  0  0  0
   -0.6925    1.1419    0.1321 C   0  0  0  0  0  0
   -2.0174    0.7753    0.2311 N   0  0  0  0  0  0
   -0.2793    2.5256    0.2315 C   0  0  0  0  0  0
    0.9801    2.7642   -0.1764 N   0  0  0  0  0  0
   -1.0488    3.4019    0.6312 O   0  0  0  0  0  0
    1.6600    4.0584   -0.1816 C   0  0  0  0  0  0
    2.0118    4.6131    1.2241 C   0  0  0  0  0  0
    2.7865    5.9449    1.1873 C   0  0  0  0  0  0
    4.0125    5.8816    0.2621 C   0  0  0  0  0  0
    3.6170    5.4388   -1.1559 C   0  0  0  0  0  0
    2.8619    4.0952   -1.1562 C   0  0  0  0  0  0
   -4.3143   -0.9598    0.2926 H   0  0  0  0  0  0
    0.2408   -3.0012   -0.1053 H   0  0  0  0  0  0
   -1.7842   -4.4124   -0.0435 H   0  0  0  0  0  0
   -4.0112   -3.4141    0.1498 H   0  0  0  0  0  0
   -2.7497    1.4638    0.3309 H   0  0  0  0  0  0
    1.5569    1.9670   -0.4039 H   0  0  0  0  0  0
    0.9519    4.7754   -0.6051 H   0  0  0  0  0  0
    1.1074    4.7443    1.8195 H   0  0  0  0  0  0
    2.6292    3.8804    1.7461 H   0  0  0  0  0  0
    2.1197    6.7397    0.8492 H   0  0  0  0  0  0
    3.0970    6.2204    2.1958 H   0  0  0  0  0  0
    4.5010    6.8561    0.2251 H   0  0  0  0  0  0
    4.7467    5.1865    0.6723 H   0  0  0  0  0  0
    2.9892    6.2058   -1.6119 H   0  0  0  0  0  0
    4.5061    5.3646   -1.7832 H   0  0  0  0  0  0
    3.5701    3.3146   -0.8724 H   0  0  0  0  0  0
    2.5319    3.8669   -2.1709 H   0  0  0  0  0  0
    2.1285   -0.3671    1.2659 C   0  0  0  0  0  0
    1.4308   -0.2051   -0.0116 N   0  0  0  0  0  0
    2.0991   -0.2481   -1.1974 C   0  0  0  0  0  0
    3.3227   -0.3993   -1.2454 O   0  0  0  0  0  0
    1.3113   -0.0915   -2.5207 C   0  0  0  0  0  0
    2.1822   -0.0809   -3.7914 C   0  0  0  0  0  0
    2.7107    0.5266    1.4929 H   0  0  0  0  0  0
    2.8082   -1.2197    1.2352 H   0  0  0  0  0  0
    1.4301   -0.5326    2.0876 H   0  0  0  0  0  0
    0.5932   -0.9088   -2.5981 H   0  0  0  0  0  0
    0.7406    0.8374   -2.4883 H   0  0  0  0  0  0
    1.5546    0.0311   -4.6757 H   0  0  0  0  0  0
    2.7332   -1.0143   -3.9140 H   0  0  0  0  0  0
    2.8830    0.7551   -3.7955 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 40  1  0  0  0
 40 41  1  0  0  0
 40 45  1  0  0  0
 40 46  1  0  0  0
 41 47  1  0  0  0
 41 48  1  0  0  0
 41 49  1  0  0  0
M  END
> <s_m_entry_id>
7424

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34097.8210362577

> <r_psp_Prime_Solv_GB>
-5198.43860153738

> <r_psp_Prime_Coulomb>
-26463.8008196741

> <r_psp_Prime_vdW>
-4046.16865327676

> <r_psp_Prime_Covalent>
4431.79387194886

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2174.85562067099

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.098679059775

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.779412308067

> <r_psp_Prime_Bond_SGB>
49975.8281965984

> <r_psp_Prime_Angle_Covalent>
2223.65077601426

> <r_psp_Prime_Angle_SGB>
-21652.9404990706

> <r_psp_Prime_Torsion_Covalent>
1740.36368362653

> <r_psp_Prime_NB14_LJ>
4243.04494918161

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25607.4555661011

> <r_psp_Prime_NB14_SGB>
-15636.1642966301

> <r_psp_Prime_NBShort_LJ>
-7874.42308612994

> <r_psp_Prime_NBShort_Lipo>
-2174.85562067099

> <r_psp_Prime_NBShort_Elec>
-53089.1745592766

> <r_psp_Prime_NBShort_SGB>
18028.8097685405

> <r_psp_Prime_NBLong_LJ>
-414.790516328426

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.91817350144

> <r_psp_Prime_NBLong_SGB>
-1170.20187327555

> <r_psp_Prime_Self_SGB>
-34743.7698977

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
348

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oW0NIM10pQyg9TylbQ0gyXVtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
39.984284

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,495173-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2295

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.37042399405706

> <r_i_glide_ligand_efficiency>
-0.348767666419044

> <r_i_glide_ligand_efficiency_sa>
-1.00602003299424

> <r_i_glide_ligand_efficiency_ln>
-2.00342655550706

> <r_i_glide_gscore>
-8.37042399405706

> <r_i_glide_evdw>
-35.4954833984375

> <r_i_glide_ecoul>
-0.995444655418396

> <r_i_glide_energy>
-36.4909280538559

> <r_i_glide_einternal>
2.22889566421509

> <r_i_glide_emodel>
-54.1853341189958

> <i_i_glide_confnum>
14

> <i_i_glide_posenum>
212

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
495173

> <s_rge_R1_s_m_title>
495173

> <s_rge_R1_s_m_entry_id>
17872

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.946

> <s_rge_R1_s_m_smiles>
[*]N(C)C(=O)CC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
781

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
946

> <r_rge_R1_r_sd_MW>
87.1204

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
29.1

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.0407

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CNC(=O)CC

> <i_rge_R1_i_sd_canvasUID>
887

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CNC(=O)CC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
310a44aa661cc67eecec410bc87494e6c9c27538b4445dfd9835a75d

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-32.8794379026658

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.8204820819592

> <r_psp_MMGBSA_dG_Bind_Covalent>
11.4985814090796

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00107397659405706

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.6912105333772

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
19.9141421623672

> <r_psp_MMGBSA_dG_Bind_vdW>
-36.7793948820872

> <r_psp_Lig_Strain_Energy>
14.5920798039883

> <r_psp_Lig_Strain_Coulomb>
-1.66505759529764

> <r_psp_Lig_Strain_Covalent>
11.4987822771952

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.153897523292537

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.354267323563747

> <r_psp_Lig_Strain_vdW>
4.55798532181948

> <r_psp_Ligand_Energy>
30.3094423787873

> <r_psp_Ligand_Coulomb>
-0.0645236491087502

> <r_psp_Ligand_Covalent>
29.8887647183727

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.63977780013479

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.8009633371592

> <r_psp_Ligand_vdW>
13.9259424468174

> <r_psp_Complex_Energy>
-34097.8210362577

> <r_psp_Complex_Coulomb>
-26463.8008196741

> <r_psp_Complex_Covalent>
4431.79387194886

> <r_psp_Complex_Hbond>
-550.098679059775

> <r_psp_Complex_Lipo>
-2174.85562067099

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5198.43860153738

> <r_psp_Complex_vdW>
-4046.16865327676

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-47.4715177066028

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.15542448670021

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868114916375

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00107397659382968

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.5373130100797

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
19.5598748388047

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-41.3373802039114

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.36997657927774

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.05496486891661

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-7.86955822920253

> <r_i_glide_lipo>
-4.5708962464591

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.75077210281438

> <r_i_glide_erotb>
0.875335223451053

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1285

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   327.425

> <r_qp_dipole>
     2.802

> <r_qp_SASA>
   602.384

> <r_qp_FOSA>
   361.391

> <r_qp_FISA>
    82.444

> <r_qp_PISA>
   158.550

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1100.621

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0071334

> <r_qp_ACxDN^.5/SA>
   0.0129123

> <r_qp_glob>
   0.8558220

> <r_qp_QPpolrz>
    36.839

> <r_qp_QPlogPC16>
    10.624

> <r_qp_QPlogPoct>
    17.777

> <r_qp_QPlogPw>
    10.272

> <r_qp_QPlogPo/w>
     3.385

> <r_qp_QPlogS>
    -4.589

> <r_qp_CIQPlogS>
    -4.156

> <r_qp_QPlogHERG>
    -4.621

> <r_qp_QPPCaco>
  1637.146

> <r_qp_QPlogBB>
    -0.428

> <r_qp_QPPMDCK>
   842.856

> <r_qp_QPlogKp>
    -2.096

> <r_qp_IP(eV)>
     8.781

> <r_qp_EA(eV)>
     0.835

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.362

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    74.869

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0675848591722195

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,495757
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.3639   -1.7484    0.3023 C   0  0  0  0  0  0
   -2.2986   -0.8460    0.2076 C   0  0  0  0  0  0
   -0.9376   -1.2643    0.1966 C   0  0  0  0  0  0
   -0.6615   -2.6393    0.3009 C   0  0  0  0  0  0
   -1.7194   -3.5412    0.3987 C   0  0  0  0  0  0
   -3.0402   -3.1017    0.3972 C   0  0  0  0  0  0
   -0.1218   -0.0815    0.0784 C   0  0  0  0  0  0
   -0.9951    1.0148    0.0559 C   0  0  0  0  0  0
   -2.2841    0.5252    0.1093 N   0  0  0  0  0  0
   -0.6899    2.4208   -0.1168 C   0  0  0  0  0  0
   -1.6536    3.2669    0.3012 N   0  0  0  0  0  0
    0.3833    2.7916   -0.5947 O   0  0  0  0  0  0
   -1.5960    4.7288    0.2385 C   0  0  0  0  0  0
   -1.6385    5.3281   -1.1928 C   0  0  0  0  0  0
   -1.6251    6.8693   -1.2188 C   0  0  0  0  0  0
   -2.6973    7.4784   -0.3015 C   0  0  0  0  0  0
   -2.5627    6.9540    1.1373 C   0  0  0  0  0  0
   -2.5936    5.4142    1.2034 C   0  0  0  0  0  0
   -4.3933   -1.4215    0.3060 H   0  0  0  0  0  0
    0.3567   -2.9989    0.3078 H   0  0  0  0  0  0
   -1.5114   -4.5984    0.4780 H   0  0  0  0  0  0
   -3.8355   -3.8286    0.4744 H   0  0  0  0  0  0
   -3.0871    1.1358    0.0744 H   0  0  0  0  0  0
   -2.5269    2.8753    0.6213 H   0  0  0  0  0  0
   -0.6140    5.0069    0.6307 H   0  0  0  0  0  0
   -0.8030    4.9580   -1.7883 H   0  0  0  0  0  0
   -2.5512    4.9919   -1.6870 H   0  0  0  0  0  0
   -0.6412    7.2261   -0.9099 H   0  0  0  0  0  0
   -1.7669    7.2231   -2.2408 H   0  0  0  0  0  0
   -2.6187    8.5663   -0.3100 H   0  0  0  0  0  0
   -3.6894    7.2405   -0.6883 H   0  0  0  0  0  0
   -1.6274    7.3152    1.5676 H   0  0  0  0  0  0
   -3.3593    7.3666    1.7577 H   0  0  0  0  0  0
   -3.6051    5.0909    0.9520 H   0  0  0  0  0  0
   -2.4053    5.0946    2.2295 H   0  0  0  0  0  0
    1.4864   -1.4676   -2.1375 C   0  0  0  0  0  0
    2.1257   -0.7258   -0.9731 C   0  0  0  0  0  0
    3.5171   -0.6294   -0.8960 C   0  0  0  0  0  0
    4.0722    0.1011    0.1525 C   0  0  0  0  0  0
    3.3078    0.7193    1.0887 N   0  0  0  0  0  0
    1.9687    0.6318    1.0197 N   0  0  0  0  0  0
    1.3722   -0.0738    0.0181 C   0  0  0  0  0  0
    2.1243   -1.4280   -3.0212 H   0  0  0  0  0  0
    0.5385   -1.0118   -2.4247 H   0  0  0  0  0  0
    1.3122   -2.5127   -1.8832 H   0  0  0  0  0  0
    4.1523   -1.1005   -1.6320 H   0  0  0  0  0  0
    5.1425    0.2062    0.2511 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 42  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 38 46  1  0  0  0
 39 40  2  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 41 42  2  0  0  0
M  END
> <s_m_entry_id>
7537

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34110.4276761005

> <r_psp_Prime_Solv_GB>
-5189.14667367787

> <r_psp_Prime_Coulomb>
-26467.4701287862

> <r_psp_Prime_vdW>
-4050.24822103136

> <r_psp_Prime_Covalent>
4419.20408906001

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.39690303041

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.117304647108

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.326670439222

> <r_psp_Prime_Bond_SGB>
49971.4093481278

> <r_psp_Prime_Angle_Covalent>
2225.06614502415

> <r_psp_Prime_Angle_SGB>
-21652.1114862162

> <r_psp_Prime_Torsion_Covalent>
1725.81127359664

> <r_psp_Prime_NB14_LJ>
4247.71149651967

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25581.8879978448

> <r_psp_Prime_NB14_SGB>
-15630.6070786537

> <r_psp_Prime_NBShort_LJ>
-7882.69756401588

> <r_psp_Prime_NBShort_Lipo>
-2176.39690303041

> <r_psp_Prime_NBShort_Elec>
-53067.2325027339

> <r_psp_Prime_NBShort_SGB>
18030.8324801683

> <r_psp_Prime_NBLong_LJ>
-415.262153535148

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.87437610291

> <r_psp_Prime_NBLong_SGB>
-1166.85298979691

> <r_psp_Prime_Self_SGB>
-34741.8169473071

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
461

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11jMVtjSF1bY0hdbm5jMS1jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0002

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0002

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
46.241966

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,495757-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
641

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-9.02044318532835

> <r_i_glide_ligand_efficiency>
-0.360817727413134

> <r_i_glide_ligand_efficiency_sa>
-1.05503743408565

> <r_i_glide_ligand_efficiency_ln>
-2.13811535579153

> <r_i_glide_gscore>
-9.02044318532835

> <r_i_glide_evdw>
-41.556324005127

> <r_i_glide_ecoul>
-1.0669846534729

> <r_i_glide_energy>
-42.6233086585999

> <r_i_glide_einternal>
3.16228866577148

> <r_i_glide_emodel>
-62.0154774937385

> <i_i_glide_confnum>
71

> <i_i_glide_posenum>
265

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
495757

> <s_rge_R1_s_m_title>
495757

> <s_rge_R1_s_m_entry_id>
16462

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.257

> <s_rge_R1_s_m_smiles>
[*]c1c(C)ccnn1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
183

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
257

> <r_rge_R1_r_sd_MW>
94.1145

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
25.78

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.6982

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1ccnnc1

> <i_rge_R1_i_sd_canvasUID>
202

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1ccnnc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
b79d766910da9f123c2bafcba04fac7ecb04b74cc981dce39b9a5b22

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-44.2893157145445

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.81383285011179

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.58660257997235

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0196995639269062

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.0683608174313

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.4150818161179

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.3891068790754

> <r_psp_Lig_Strain_Energy>
5.57168640484588

> <r_psp_Lig_Strain_Coulomb>
2.19091828807571

> <r_psp_Lig_Strain_Covalent>
3.5868034480852

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.267138873648798

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.617840526181439

> <r_psp_Lig_Strain_vdW>
0.144666321217638

> <r_psp_Ligand_Energy>
29.1126803478721

> <r_psp_Ligand_Coulomb>
-3.74048199306747

> <r_psp_Ligand_Covalent>
25.2109606586293

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.80390987549648

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.0099751313994

> <r_psp_Ligand_vdW>
20.4560866892061

> <r_psp_Complex_Energy>
-34110.4276761005

> <r_psp_Complex_Coulomb>
-26467.4701287862

> <r_psp_Complex_Covalent>
4419.20408906001

> <r_psp_Complex_Hbond>
-550.117304647108

> <r_psp_Complex_Lipo>
-2176.39690303041

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.14667367787

> <r_psp_Complex_vdW>
-4050.24822103136

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.8610021193454

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-7.0047511382254

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0196995639266788

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.3354996910753

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
29.0329223423014

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-47.5337732002977

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.77157262858178

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.65735894287267

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.497895068037

> <r_i_glide_lipo>
-5.41147927860705

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.04568362530895

> <r_i_glide_erotb>
0.67458361686494

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
299

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   334.420

> <r_qp_dipole>
     7.129

> <r_qp_SASA>
   644.921

> <r_qp_FOSA>
   303.341

> <r_qp_FISA>
    94.084

> <r_qp_PISA>
   247.496

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1122.394

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0452745

> <r_qp_ACxDN^.5/SA>
   0.0109642

> <r_qp_glob>
   0.8098827

> <r_qp_QPpolrz>
    39.844

> <r_qp_QPlogPC16>
    11.491

> <r_qp_QPlogPoct>
    19.187

> <r_qp_QPlogPw>
    11.008

> <r_qp_QPlogPo/w>
     3.638

> <r_qp_QPlogS>
    -5.788

> <r_qp_CIQPlogS>
    -4.832

> <r_qp_QPlogHERG>
    -5.789

> <r_qp_QPPCaco>
  1269.695

> <r_qp_QPlogBB>
    -0.513

> <r_qp_QPPMDCK>
   640.378

> <r_qp_QPlogKp>
    -2.190

> <r_qp_IP(eV)>
     8.540

> <r_qp_EA(eV)>
     0.614

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.560

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    74.898

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00352415458266786

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,498456
                    3D
 Structure written by MMmdl.
 42 45  0  0  1  0            999 V2000
   -3.3430    1.7411    0.1252 C   0  0  0  0  0  0
   -2.1976    0.9413    0.0440 C   0  0  0  0  0  0
   -2.2553   -0.4809    0.0047 C   0  0  0  0  0  0
   -3.5186   -1.0976    0.0592 C   0  0  0  0  0  0
   -4.6617   -0.3049    0.1441 C   0  0  0  0  0  0
   -4.5719    1.0836    0.1750 C   0  0  0  0  0  0
   -0.9006   -0.9678   -0.0837 C   0  0  0  0  0  0
   -0.0625    0.1578   -0.0796 C   0  0  0  0  0  0
   -0.8663    1.2776   -0.0191 N   0  0  0  0  0  0
    1.3750    0.2382   -0.2406 C   0  0  0  0  0  0
    1.9420    1.3452    0.2813 N   0  0  0  0  0  0
    2.0107   -0.6518   -0.8073 O   0  0  0  0  0  0
    3.3675    1.6786    0.2348 C   0  0  0  0  0  0
    3.9121    2.0328   -1.1749 C   0  0  0  0  0  0
    5.4043    2.4194   -1.1810 C   0  0  0  0  0  0
    5.7312    3.5044   -0.1423 C   0  0  0  0  0  0
    5.2803    3.0820    1.2654 C   0  0  0  0  0  0
    3.7854    2.7079    1.3129 C   0  0  0  0  0  0
   -3.2883    2.8196    0.1504 H   0  0  0  0  0  0
   -3.6107   -2.1733    0.0392 H   0  0  0  0  0  0
   -5.6332   -0.7753    0.1870 H   0  0  0  0  0  0
   -5.4787    1.6668    0.2402 H   0  0  0  0  0  0
   -0.4804    2.2104   -0.0341 H   0  0  0  0  0  0
    1.3391    2.0451    0.6878 H   0  0  0  0  0  0
    3.8980    0.7662    0.5200 H   0  0  0  0  0  0
    3.7595    1.2012   -1.8642 H   0  0  0  0  0  0
    3.3440    2.8766   -1.5696 H   0  0  0  0  0  0
    6.0062    1.5322   -0.9778 H   0  0  0  0  0  0
    5.6943    2.7593   -2.1760 H   0  0  0  0  0  0
    6.8027    3.7086   -0.1438 H   0  0  0  0  0  0
    5.2415    4.4389   -0.4202 H   0  0  0  0  0  0
    5.8757    2.2287    1.5945 H   0  0  0  0  0  0
    5.4837    3.8840    1.9761 H   0  0  0  0  0  0
    3.2081    3.6229    1.1694 H   0  0  0  0  0  0
    3.5405    2.3321    2.3075 H   0  0  0  0  0  0
   -0.5329   -2.3829   -0.1506 C   0  0  0  0  0  0
   -1.1525   -3.3897   -0.8814 C   0  0  0  0  0  0
   -0.4278   -4.5151   -0.5984 N   0  0  0  0  0  0
    0.5670   -4.2504    0.2482 N   0  0  0  0  0  0
    0.4845   -2.8969    0.5255 N   0  0  0  0  0  0
   -1.9991   -3.4092   -1.5516 H   0  0  0  0  0  0
   -0.6006   -5.4389   -0.9686 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 40  1  0  0  0
 36 37  2  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 38 42  1  0  0  0
 39 40  2  0  0  0
M  END
> <s_m_entry_id>
7132

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34115.9122512124

> <r_psp_Prime_Solv_GB>
-5185.6746761248

> <r_psp_Prime_Coulomb>
-26474.9870098625

> <r_psp_Prime_vdW>
-4058.90835415088

> <r_psp_Prime_Covalent>
4418.58125215443

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2168.5021450578

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.168784183345

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.431527034097

> <r_psp_Prime_Bond_SGB>
49977.0008729913

> <r_psp_Prime_Angle_Covalent>
2224.46734517594

> <r_psp_Prime_Angle_SGB>
-21653.8356730397

> <r_psp_Prime_Torsion_Covalent>
1726.68237994439

> <r_psp_Prime_NB14_LJ>
4236.4140464478

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25566.4509445496

> <r_psp_Prime_NB14_SGB>
-15628.7438311235

> <r_psp_Prime_NBShort_LJ>
-7880.69320938211

> <r_psp_Prime_NBShort_Lipo>
-2168.5021450578

> <r_psp_Prime_NBShort_Elec>
-53056.6795887005

> <r_psp_Prime_NBShort_SGB>
18028.7366066688

> <r_psp_Prime_NBLong_LJ>
-414.629191216567

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1015.24163428839

> <r_psp_Prime_NBLong_SGB>
-1161.72575297019

> <r_psp_Prime_Self_SGB>
-34747.1068986516

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
56

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jM1tjSF1bbkhdbm4zKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
0.173826173826174

> <r_epik_Ionization_Penalty>
  0.0091

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0091

> <r_epik_State_Penalty>
  0.4107

> <r_epik_Charging_Adjusted_Penalty>
0.410679838952604

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.709752

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,498456-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1795

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-7.68528299693238

> <r_i_glide_ligand_efficiency>
-0.33414273899706

> <r_i_glide_ligand_efficiency_sa>
-0.950257500997723

> <r_i_glide_ligand_efficiency_ln>
-1.85837111495166

> <r_i_glide_gscore>
-8.09598299693238

> <r_i_glide_evdw>
-43.285026550293

> <r_i_glide_ecoul>
-1.71840631961823

> <r_i_glide_energy>
-45.0034328699112

> <r_i_glide_einternal>
2.62110042572021

> <r_i_glide_emodel>
-65.7334340388423

> <i_i_glide_confnum>
29

> <i_i_glide_posenum>
284

> <r_i_glide_eff_state_penalty>
0.4107

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
498456

> <s_rge_R1_s_m_title>
498456

> <s_rge_R1_s_m_entry_id>
17499

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.789

> <s_rge_R1_s_m_smiles>
[*]c1c[nH]nn1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
647

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
789

> <r_rge_R1_r_sd_MW>
69.0653

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
5

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
41.57

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.3757

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
c1c[nH]nn1

> <i_rge_R1_i_sd_canvasUID>
730

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
c1c[nH]nn1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
ae79aabd789371c792251881f272af9f02ecf00872361428d8b86b07

> <i_psp_number_heavy_atoms>
23

> <r_psp_MMGBSA_dG_Bind>
-32.7669031328187

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.63289184246969

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.52001325727542

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0711791001640449

> <r_psp_MMGBSA_dG_Bind_Lipo>
-17.1756503428605

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
35.7575899774874

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.164785081995

> <r_psp_Lig_Strain_Energy>
2.51347570147522

> <r_psp_Lig_Strain_Coulomb>
0.474048104699637

> <r_psp_Lig_Strain_Covalent>
1.52021412538933

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.00151339376441173

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.223081482988022

> <r_psp_Lig_Strain_vdW>
0.743808348138671

> <r_psp_Ligand_Energy>
12.1056926541996

> <r_psp_Ligand_Coulomb>
-9.43830407699435

> <r_psp_Ligand_Covalent>
26.6547130757441

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-0.801862377455662

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-14.8804857396976

> <r_psp_Ligand_vdW>
10.5716317726031

> <r_psp_Complex_Energy>
-34115.9122512124

> <r_psp_Complex_Coulomb>
-26474.9870098625

> <r_psp_Complex_Covalent>
4418.58125215443

> <r_psp_Complex_Hbond>
-550.168784183345

> <r_psp_Complex_Lipo>
-2168.5021450578

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5185.6746761248

> <r_psp_Complex_vdW>
-4058.90835415088

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-35.2803788342426

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-7.10693994720714

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0711791001638176

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-17.174136949091

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
35.9806714604774

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.9085934301379

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.42464796229647

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.1369719434447

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-7.92333429136637

> <r_i_glide_lipo>
-4.13423683766766

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.31355853788449

> <r_i_glide_erotb>
0.773824654077144

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2145

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   309.370

> <r_qp_dipole>
     6.373

> <r_qp_SASA>
   593.534

> <r_qp_FOSA>
   237.626

> <r_qp_FISA>
   143.407

> <r_qp_PISA>
   212.500

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1015.809

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0399810

> <r_qp_ACxDN^.5/SA>
   0.0145910

> <r_qp_glob>
   0.8233690

> <r_qp_QPpolrz>
    35.244

> <r_qp_QPlogPC16>
    10.785

> <r_qp_QPlogPoct>
    19.171

> <r_qp_QPlogPw>
    12.446

> <r_qp_QPlogPo/w>
     2.491

> <r_qp_QPlogS>
    -4.775

> <r_qp_CIQPlogS>
    -4.202

> <r_qp_QPlogHERG>
    -5.403

> <r_qp_QPPCaco>
   432.482

> <r_qp_QPlogBB>
    -0.967

> <r_qp_QPPMDCK>
   199.928

> <r_qp_QPlogKp>
    -3.222

> <r_qp_IP(eV)>
     8.390

> <r_qp_EA(eV)>
     0.506

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.223

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    88.710

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    94.103

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.00311741244087132

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,498456
                    3D
 Structure written by MMmdl.
 42 45  0  0  1  0            999 V2000
   -3.3431    1.7411    0.1249 C   0  0  0  0  0  0
   -2.1976    0.9413    0.0438 C   0  0  0  0  0  0
   -2.2553   -0.4809    0.0047 C   0  0  0  0  0  0
   -3.5186   -1.0976    0.0592 C   0  0  0  0  0  0
   -4.6616   -0.3049    0.1440 C   0  0  0  0  0  0
   -4.5719    1.0835    0.1747 C   0  0  0  0  0  0
   -0.9005   -0.9678   -0.0837 C   0  0  0  0  0  0
   -0.0625    0.1578   -0.0797 C   0  0  0  0  0  0
   -0.8663    1.2777   -0.0192 N   0  0  0  0  0  0
    1.3750    0.2383   -0.2408 C   0  0  0  0  0  0
    1.9419    1.3452    0.2812 N   0  0  0  0  0  0
    2.0106   -0.6516   -0.8077 O   0  0  0  0  0  0
    3.3674    1.6786    0.2347 C   0  0  0  0  0  0
    3.9120    2.0331   -1.1750 C   0  0  0  0  0  0
    5.4042    2.4197   -1.1812 C   0  0  0  0  0  0
    5.7312    3.5044   -0.1421 C   0  0  0  0  0  0
    5.2804    3.0816    1.2655 C   0  0  0  0  0  0
    3.7856    2.7075    1.3130 C   0  0  0  0  0  0
   -3.2883    2.8196    0.1499 H   0  0  0  0  0  0
   -3.6105   -2.1733    0.0393 H   0  0  0  0  0  0
   -5.6331   -0.7754    0.1869 H   0  0  0  0  0  0
   -5.4788    1.6667    0.2399 H   0  0  0  0  0  0
   -0.4804    2.2106   -0.0343 H   0  0  0  0  0  0
    1.3391    2.0449    0.6881 H   0  0  0  0  0  0
    3.8980    0.7661    0.5195 H   0  0  0  0  0  0
    3.7594    1.2017   -1.8645 H   0  0  0  0  0  0
    3.3439    2.8771   -1.5695 H   0  0  0  0  0  0
    6.0061    1.5324   -0.9783 H   0  0  0  0  0  0
    5.6941    2.7599   -2.1760 H   0  0  0  0  0  0
    6.8027    3.7085   -0.1436 H   0  0  0  0  0  0
    5.2415    4.4390   -0.4197 H   0  0  0  0  0  0
    5.8759    2.2283    1.5943 H   0  0  0  0  0  0
    5.4838    3.8835    1.9764 H   0  0  0  0  0  0
    3.2083    3.6225    1.1700 H   0  0  0  0  0  0
    3.5408    2.3314    2.3074 H   0  0  0  0  0  0
   -1.1526   -3.3899   -0.8810 C   0  0  0  0  0  0
   -0.5328   -2.3828   -0.1505 C   0  0  0  0  0  0
    0.4847   -2.8968    0.5255 N   0  0  0  0  0  0
    0.5671   -4.2503    0.2484 N   0  0  0  0  0  0
   -0.4278   -4.5152   -0.5979 N   0  0  0  0  0  0
   -1.9994   -3.4094   -1.5510 H   0  0  0  0  0  0
   -0.6006   -5.4390   -0.9682 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  2  0  0  0
 36 41  1  0  0  0
 36 40  1  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 40 42  1  0  0  0
M  END
> <s_m_entry_id>
7137

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34115.9274585048

> <r_psp_Prime_Solv_GB>
-5185.68471318442

> <r_psp_Prime_Coulomb>
-26474.9810157801

> <r_psp_Prime_vdW>
-4058.90443852463

> <r_psp_Prime_Covalent>
4418.56384689978

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2168.49978521459

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.168818713284

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.439974303962

> <r_psp_Prime_Bond_SGB>
49976.8267903058

> <r_psp_Prime_Angle_Covalent>
2224.46860239925

> <r_psp_Prime_Angle_SGB>
-21653.700442317

> <r_psp_Prime_Torsion_Covalent>
1726.65527019657

> <r_psp_Prime_NB14_LJ>
4236.40792306499

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25566.4428583563

> <r_psp_Prime_NB14_SGB>
-15628.7022145776

> <r_psp_Prime_NBShort_LJ>
-7880.68342052779

> <r_psp_Prime_NBShort_Lipo>
-2168.49978521459

> <r_psp_Prime_NBShort_Elec>
-53056.6607493995

> <r_psp_Prime_NBShort_SGB>
18028.70624243

> <r_psp_Prime_NBLong_LJ>
-414.628941061829

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1015.23687526313

> <r_psp_Prime_NBLong_SGB>
-1161.77802492959

> <r_psp_Prime_Self_SGB>
-34747.0370640961

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
61

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jM1tjSF1bbkhdbm4zKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
0.173826173826174

> <r_epik_Ionization_Penalty>
  0.0091

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0091

> <r_epik_State_Penalty>
  0.4107

> <r_epik_Charging_Adjusted_Penalty>
0.410679838952604

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.709512

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,498456-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1796

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-7.68528299693238

> <r_i_glide_ligand_efficiency>
-0.33414273899706

> <r_i_glide_ligand_efficiency_sa>
-0.950257500997723

> <r_i_glide_ligand_efficiency_ln>
-1.85837111495166

> <r_i_glide_gscore>
-8.09598299693238

> <r_i_glide_evdw>
-43.285026550293

> <r_i_glide_ecoul>
-1.71840631961823

> <r_i_glide_energy>
-45.0034328699112

> <r_i_glide_einternal>
2.62110042572021

> <r_i_glide_emodel>
-65.7334340388423

> <i_i_glide_confnum>
29

> <i_i_glide_posenum>
284

> <r_i_glide_eff_state_penalty>
0.4107

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
498456

> <s_rge_R1_s_m_title>
498456

> <s_rge_R1_s_m_entry_id>
17500

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.789

> <s_rge_R1_s_m_smiles>
[*]c1cnn[nH]1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
647

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
789

> <r_rge_R1_r_sd_MW>
69.0653

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
5

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
41.57

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.3757

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
c1c[nH]nn1

> <i_rge_R1_i_sd_canvasUID>
730

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
c1c[nH]nn1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
77b7bf77eaccb3467dfb88428b7465313a001f4bae170ca6f8c70726

> <i_psp_number_heavy_atoms>
23

> <r_psp_MMGBSA_dG_Bind>
-32.7706984436008

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.62435097259004

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.50241540935895

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0712136301029886

> <r_psp_MMGBSA_dG_Bind_Lipo>
-17.1732849326772

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
35.756462434736

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.1607267522227

> <r_psp_Lig_Strain_Energy>
2.50736682702043

> <r_psp_Lig_Strain_Coulomb>
0.483139665387611

> <r_psp_Lig_Strain_Covalent>
1.50261627747226

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.00143668480429793

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.228077864091773

> <r_psp_Lig_Strain_vdW>
0.751125433056664

> <r_psp_Ligand_Energy>
12.0942806725482

> <r_psp_Ligand_Coulomb>
-9.44085086455322

> <r_psp_Ligand_Covalent>
26.654905669013

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-0.801867944429355

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-14.8893952565686

> <r_psp_Ligand_vdW>
10.5714890690863

> <r_psp_Complex_Energy>
-34115.9274585048

> <r_psp_Complex_Coulomb>
-26474.9810157801

> <r_psp_Complex_Covalent>
4418.56384689978

> <r_psp_Complex_Hbond>
-550.168818713284

> <r_psp_Complex_Lipo>
-2168.49978521459

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5185.68471318442

> <r_psp_Complex_vdW>
-4058.90443852463

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-35.2780652705696

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-7.10749063801995

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0712136301027613

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-17.1718482478682

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
35.9845402988294

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.9118521852838

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.42481297580873

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.1372194637131

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-7.92425203192747

> <r_i_glide_lipo>
-4.13423683766765

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.31355853788449

> <r_i_glide_erotb>
0.773824654077144

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2146

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   309.370

> <r_qp_dipole>
     6.372

> <r_qp_SASA>
   593.899

> <r_qp_FOSA>
   237.622

> <r_qp_FISA>
   143.407

> <r_qp_PISA>
   212.870

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1016.209

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0399563

> <r_qp_ACxDN^.5/SA>
   0.0145820

> <r_qp_glob>
   0.8230787

> <r_qp_QPpolrz>
    35.263

> <r_qp_QPlogPC16>
    10.791

> <r_qp_QPlogPoct>
    19.178

> <r_qp_QPlogPw>
    12.450

> <r_qp_QPlogPo/w>
     2.494

> <r_qp_QPlogS>
    -4.781

> <r_qp_CIQPlogS>
    -4.202

> <r_qp_QPlogHERG>
    -5.410

> <r_qp_QPPCaco>
   432.487

> <r_qp_QPlogBB>
    -0.968

> <r_qp_QPPMDCK>
   199.931

> <r_qp_QPlogKp>
    -3.221

> <r_qp_IP(eV)>
     8.390

> <r_qp_EA(eV)>
     0.506

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.224

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    88.726

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    94.102

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.00308379070458758

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,498456
                    3D
 Structure written by MMmdl.
 42 45  0  0  1  0            999 V2000
   -3.3704    1.7046    0.2536 C   0  0  0  0  0  0
   -2.2208    0.9141    0.1453 C   0  0  0  0  0  0
   -2.2807   -0.5041    0.0307 C   0  0  0  0  0  0
   -3.5390   -1.1299    0.0266 C   0  0  0  0  0  0
   -4.6847   -0.3437    0.1351 C   0  0  0  0  0  0
   -4.5984    1.0418    0.2462 C   0  0  0  0  0  0
   -0.9220   -0.9583   -0.0552 C   0  0  0  0  0  0
   -0.0691    0.1482   -0.0014 C   0  0  0  0  0  0
   -0.8847    1.2581    0.1140 N   0  0  0  0  0  0
    1.3726    0.2177   -0.1355 C   0  0  0  0  0  0
    1.9302    1.3679    0.2947 N   0  0  0  0  0  0
    2.0202   -0.7241   -0.5951 O   0  0  0  0  0  0
    3.3590    1.6880    0.2643 C   0  0  0  0  0  0
    3.9536    1.9002   -1.1537 C   0  0  0  0  0  0
    5.4485    2.2757   -1.1461 C   0  0  0  0  0  0
    5.7504    3.4544   -0.2067 C   0  0  0  0  0  0
    5.2479    3.1743    1.2188 C   0  0  0  0  0  0
    3.7488    2.8163    1.2501 C   0  0  0  0  0  0
   -3.3198    2.7802    0.3379 H   0  0  0  0  0  0
   -3.6226   -2.2036   -0.0566 H   0  0  0  0  0  0
   -5.6560   -0.8165    0.1336 H   0  0  0  0  0  0
   -5.5080    1.6186    0.3281 H   0  0  0  0  0  0
   -0.5053    2.1926    0.1545 H   0  0  0  0  0  0
    1.3195    2.1131    0.5946 H   0  0  0  0  0  0
    3.8717    0.8058    0.6570 H   0  0  0  0  0  0
    3.8167    1.0066   -1.7640 H   0  0  0  0  0  0
    3.4065    2.7047   -1.6478 H   0  0  0  0  0  0
    6.0349    1.4089   -0.8373 H   0  0  0  0  0  0
    5.7749    2.5155   -2.1589 H   0  0  0  0  0  0
    6.8230    3.6510   -0.1904 H   0  0  0  0  0  0
    5.2791    4.3604   -0.5912 H   0  0  0  0  0  0
    5.8235    2.3534    1.6497 H   0  0  0  0  0  0
    5.4352    4.0405    1.8545 H   0  0  0  0  0  0
    3.1855    3.7161    0.9972 H   0  0  0  0  0  0
    3.4663    2.5419    2.2676 H   0  0  0  0  0  0
   -0.2877   -4.3286   -0.8715 C   0  0  0  0  0  0
   -0.8895   -3.1324   -1.2302 C   0  0  0  0  0  0
   -0.5665   -2.2782   -0.2071 N   0  0  0  0  0  0
    0.1699   -2.8995    0.7223 N   0  0  0  0  0  0
    0.3421   -4.2013    0.2827 N   0  0  0  0  0  0
   -0.3056   -5.2561   -1.4244 H   0  0  0  0  0  0
   -1.4851   -2.8194   -2.0750 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 40  1  0  0  0
 36 37  2  0  0  0
 36 41  1  0  0  0
 37 38  1  0  0  0
 37 42  1  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
M  END
> <s_m_entry_id>
7350

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34127.6064612538

> <r_psp_Prime_Solv_GB>
-5191.24749284189

> <r_psp_Prime_Coulomb>
-26479.8121811357

> <r_psp_Prime_vdW>
-4059.29496190714

> <r_psp_Prime_Covalent>
4417.55689021565

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2168.44803004251

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.108151554648

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.151708351527

> <r_psp_Prime_Bond_SGB>
49985.6015256517

> <r_psp_Prime_Angle_Covalent>
2223.51921440558

> <r_psp_Prime_Angle_SGB>
-21659.3341670779

> <r_psp_Prime_Torsion_Covalent>
1726.88596745854

> <r_psp_Prime_NB14_LJ>
4236.72215071866

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25575.0127299819

> <r_psp_Prime_NB14_SGB>
-15633.5767694073

> <r_psp_Prime_NBShort_LJ>
-7881.44184467629

> <r_psp_Prime_NBShort_Lipo>
-2168.44803004251

> <r_psp_Prime_NBShort_Elec>
-53075.0009113304

> <r_psp_Prime_NBShort_SGB>
18033.3968830223

> <r_psp_Prime_NBLong_LJ>
-414.575267949506

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1020.1760002128

> <r_psp_Prime_NBLong_SGB>
-1166.91287781649

> <r_psp_Prime_Self_SGB>
-34750.4220872142

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
274

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1uM1tjSF1bY0hdbm4zKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.1372

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,498456-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1797

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.25470447663694

> <r_i_glide_ligand_efficiency>
-0.358900194636389

> <r_i_glide_ligand_efficiency_sa>
-1.02066441152196

> <r_i_glide_ligand_efficiency_ln>
-1.99606239197273

> <r_i_glide_gscore>
-8.25470447663694

> <r_i_glide_evdw>
-43.4438896179199

> <r_i_glide_ecoul>
-1.20107638835907

> <r_i_glide_energy>
-44.644966006279

> <r_i_glide_einternal>
1.92326164245605

> <r_i_glide_emodel>
-65.8047900793903

> <i_i_glide_confnum>
24

> <i_i_glide_posenum>
228

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
498456

> <s_rge_R1_s_m_title>
498456

> <s_rge_R1_s_m_entry_id>
17501

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.789

> <s_rge_R1_s_m_smiles>
[*]n1ccnn1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
647

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
789

> <r_rge_R1_r_sd_MW>
69.0653

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
5

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
41.57

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.3757

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
c1c[nH]nn1

> <i_rge_R1_i_sd_canvasUID>
730

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
c1c[nH]nn1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
340d94057f0f333a6ccbce1ee4d5abb6f0aa1df2503795521011938b

> <i_psp_number_heavy_atoms>
23

> <r_psp_MMGBSA_dG_Bind>
-43.0541899712625

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-8.30485303307069

> <r_psp_MMGBSA_dG_Bind_Covalent>
0.0820454985623655

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0105464714672507

> <r_psp_MMGBSA_dG_Bind_Lipo>
-17.2408411462843

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.4674359766586

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.0474307955797

> <r_psp_Lig_Strain_Energy>
1.53406406806769

> <r_psp_Lig_Strain_Coulomb>
-2.00437053704365

> <r_psp_Lig_Strain_Covalent>
0.0822463666762125

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0145674635443307

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
1.79188103240257

> <r_psp_Lig_Strain_vdW>
1.64973974248819

> <r_psp_Ligand_Energy>
10.6987694512739

> <r_psp_Ligand_Coulomb>
-12.5915141596319

> <r_psp_Ligand_Covalent>
27.0683188956756

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-0.682556558746784

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-13.1631484559578

> <r_psp_Ligand_vdW>
10.0676697299348

> <r_psp_Complex_Energy>
-34127.6064612538

> <r_psp_Complex_Coulomb>
-26479.8121811357

> <r_psp_Complex_Covalent>
4417.55689021565

> <r_psp_Complex_Hbond>
-550.108151554648

> <r_psp_Complex_Lipo>
-2168.44803004251

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5191.24749284189

> <r_psp_Complex_vdW>
-4059.29496190714

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-44.5882540392849

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.30048249606625

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0105464714670234

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-17.2554086098239

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
26.6755549442578

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-47.6971705380724

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.87192130309837

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.80788195464756

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.4108935288619

> <r_i_glide_lipo>
-4.11166194799292

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.56451124357131

> <r_i_glide_erotb>
0.773824654077144

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1482

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   309.370

> <r_qp_dipole>
    11.646

> <r_qp_SASA>
   599.562

> <r_qp_FOSA>
   237.672

> <r_qp_FISA>
   105.863

> <r_qp_PISA>
   256.027

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1027.187

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.1320435

> <r_qp_ACxDN^.5/SA>
   0.0106143

> <r_qp_glob>
   0.8211650

> <r_qp_QPpolrz>
    36.115

> <r_qp_QPlogPC16>
    10.709

> <r_qp_QPlogPoct>
    18.893

> <r_qp_QPlogPw>
    10.544

> <r_qp_QPlogPo/w>
     3.243

> <r_qp_QPlogS>
    -5.155

> <r_qp_CIQPlogS>
    -4.458

> <r_qp_QPlogHERG>
    -5.647

> <r_qp_QPPCaco>
   981.742

> <r_qp_QPlogBB>
    -0.604

> <r_qp_QPPMDCK>
   484.954

> <r_qp_QPlogKp>
    -2.377

> <r_qp_IP(eV)>
     9.023

> <r_qp_EA(eV)>
     1.105

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.402

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    81.133

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.00909762703419789

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,500492
                    3D
 Structure written by MMmdl.
 50 52  0  0  1  0            999 V2000
   -3.2680   -1.4766    0.0063 C   0  0  0  0  0  0
   -2.1465   -0.6403   -0.0207 C   0  0  0  0  0  0
   -0.8142   -1.1444   -0.0346 C   0  0  0  0  0  0
   -0.6286   -2.5388   -0.0323 C   0  0  0  0  0  0
   -1.7434   -3.3745   -0.0045 C   0  0  0  0  0  0
   -3.0330   -2.8512    0.0163 C   0  0  0  0  0  0
    0.0701   -0.0053   -0.0522 C   0  0  0  0  0  0
   -0.7326    1.1457   -0.0596 C   0  0  0  0  0  0
   -2.0463    0.7317   -0.0472 N   0  0  0  0  0  0
   -0.3881    2.5517   -0.1338 C   0  0  0  0  0  0
    0.9227    2.8222    0.0050 N   0  0  0  0  0  0
   -1.2505    3.4181   -0.2952 O   0  0  0  0  0  0
    1.5439    4.1455   -0.0418 C   0  0  0  0  0  0
    2.9283    4.1802    0.6496 C   0  0  0  0  0  0
    3.6225    5.5547    0.5805 C   0  0  0  0  0  0
    3.6771    6.1070   -0.8528 C   0  0  0  0  0  0
    2.2742    6.1728   -1.4769 C   0  0  0  0  0  0
    1.5558    4.8096   -1.4443 C   0  0  0  0  0  0
   -4.2743   -1.0844    0.0172 H   0  0  0  0  0  0
    0.3628   -2.9652   -0.0556 H   0  0  0  0  0  0
   -1.6053   -4.4458   -0.0003 H   0  0  0  0  0  0
   -3.8739   -3.5288    0.0371 H   0  0  0  0  0  0
   -2.8091    1.3936   -0.0593 H   0  0  0  0  0  0
    1.5588    2.0395    0.0584 H   0  0  0  0  0  0
    0.9221    4.7980    0.5768 H   0  0  0  0  0  0
    2.8358    3.8756    1.6933 H   0  0  0  0  0  0
    3.5822    3.4533    0.1651 H   0  0  0  0  0  0
    3.0897    6.2608    1.2194 H   0  0  0  0  0  0
    4.6316    5.4807    0.9879 H   0  0  0  0  0  0
    4.1305    7.0990   -0.8524 H   0  0  0  0  0  0
    4.3226    5.4757   -1.4657 H   0  0  0  0  0  0
    1.6743    6.9088   -0.9393 H   0  0  0  0  0  0
    2.3420    6.5312   -2.5049 H   0  0  0  0  0  0
    2.0667    4.1451   -2.1430 H   0  0  0  0  0  0
    0.5380    4.9351   -1.8159 H   0  0  0  0  0  0
    1.6151    0.2825    2.4254 C   0  0  0  0  0  0
    2.2697   -0.2816    1.1438 C   0  0  0  0  0  0
    2.7140   -1.7392    1.3912 C   0  0  0  0  0  0
    1.4450   -0.1250   -0.0678 N   0  0  0  0  0  0
    2.1021   -0.4766   -1.3227 C   0  0  0  0  0  0
    2.2906    0.2070    3.2781 H   0  0  0  0  0  0
    0.7007   -0.2536    2.6831 H   0  0  0  0  0  0
    1.3615    1.3367    2.3148 H   0  0  0  0  0  0
    3.1582    0.3320    0.9857 H   0  0  0  0  0  0
    3.3983   -1.8011    2.2381 H   0  0  0  0  0  0
    3.2367   -2.1588    0.5315 H   0  0  0  0  0  0
    1.8644   -2.3855    1.6115 H   0  0  0  0  0  0
    1.8320    0.2158   -2.1207 H   0  0  0  0  0  0
    1.9190   -1.5161   -1.5962 H   0  0  0  0  0  0
    3.1838   -0.3823   -1.2179 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 41  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 44  1  0  0  0
 38 45  1  0  0  0
 38 46  1  0  0  0
 38 47  1  0  0  0
 39 40  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
M  END
> <s_m_entry_id>
7539

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34118.7257465086

> <r_psp_Prime_Solv_GB>
-5193.30339338446

> <r_psp_Prime_Coulomb>
-26476.6366199034

> <r_psp_Prime_vdW>
-4050.7031652873

> <r_psp_Prime_Covalent>
4424.47422577358

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.13032021693

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.173939502492

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.919196229584

> <r_psp_Prime_Bond_SGB>
49968.9651005299

> <r_psp_Prime_Angle_Covalent>
2226.22330390983

> <r_psp_Prime_Angle_SGB>
-21653.6994122368

> <r_psp_Prime_Torsion_Covalent>
1729.33172563416

> <r_psp_Prime_NB14_LJ>
4238.77947434314

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25547.8263753594

> <r_psp_Prime_NB14_SGB>
-15621.9780525716

> <r_psp_Prime_NBShort_LJ>
-7874.71985288074

> <r_psp_Prime_NBShort_Lipo>
-2176.13032021693

> <r_psp_Prime_NBShort_Elec>
-53042.1367196894

> <r_psp_Prime_NBShort_SGB>
18020.4996052031

> <r_psp_Prime_NBLong_LJ>
-414.762786749693

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.67372442656

> <r_psp_Prime_NBLong_SGB>
-1167.84965617365

> <r_psp_Prime_Self_SGB>
-34739.2409781355

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
463

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oW0NIM10pW0NIXShbQ0gzXSlbQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF0zW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTM=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0151

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0151

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.498259

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,500492-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2464

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.39317862646211

> <r_i_glide_ligand_efficiency>
-0.364920809846179

> <r_i_glide_ligand_efficiency_sa>
-1.03778624029758

> <r_i_glide_ligand_efficiency_ln>
-2.02954669701463

> <r_i_glide_gscore>
-8.39317862646211

> <r_i_glide_evdw>
-38.7272071838379

> <r_i_glide_ecoul>
-0.723786890506744

> <r_i_glide_energy>
-39.4509940743446

> <r_i_glide_einternal>
11.7526693344116

> <r_i_glide_emodel>
-39.0859404932944

> <i_i_glide_confnum>
70

> <i_i_glide_posenum>
292

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
500492

> <s_rge_R1_s_m_title>
500492

> <s_rge_R1_s_m_entry_id>
18035

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.1026

> <s_rge_R1_s_m_smiles>
[*]N(C)C(C)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
850

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
1026

> <r_rge_R1_r_sd_MW>
73.1368

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
5

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
12.03

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.5105

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(C)NC

> <i_rge_R1_i_sd_canvasUID>
967

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(C)NC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
20a1d11d00a512eec55453abd2cd2a0571b6617201278c13b7504869

> <i_psp_number_heavy_atoms>
23

> <r_psp_MMGBSA_dG_Bind>
-40.8777418299069

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.35958196855063

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.697247324817

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0763344193113653

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.848038872713

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
21.2355087638252

> <r_psp_MMGBSA_dG_Bind_vdW>
-39.5265426578771

> <r_psp_Lig_Strain_Energy>
9.84557975593253

> <r_psp_Lig_Strain_Coulomb>
0.141662439651666

> <r_psp_Lig_Strain_Covalent>
5.69744819292831

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.101747038185377

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.437845353945121

> <r_psp_Lig_Strain_vdW>
4.54606151548302

> <r_psp_Ligand_Energy>
17.403036055112

> <r_psp_Ligand_Coulomb>
-13.3612239918836

> <r_psp_Ligand_Covalent>
28.3704526273546

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.75764900673531

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-7.98712178569168

> <r_psp_Ligand_vdW>
12.138578212068

> <r_psp_Complex_Energy>
-34118.7257465086

> <r_psp_Complex_Coulomb>
-26476.6366199034

> <r_psp_Complex_Covalent>
4424.47422577358

> <r_psp_Complex_Hbond>
-550.173939502492

> <r_psp_Complex_Lipo>
-2176.13032021693

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5193.30339338446

> <r_psp_Complex_vdW>
-4050.7031652873

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.7233215857923

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.5012444082422

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0763344193111379

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.7462918345227

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
21.6733541177719

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-44.0726041733647

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.77729312303943

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.66593968455914

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.88460863334145

> <r_i_glide_lipo>
-4.66924324836329

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.41421722612913

> <r_i_glide_erotb>
0.756251126632416

> <r_i_glide_esite>
-0.0210408858341953

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1247

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   313.442

> <r_qp_dipole>
     3.576

> <r_qp_SASA>
   590.748

> <r_qp_FOSA>
   382.771

> <r_qp_FISA>
    58.137

> <r_qp_PISA>
   149.840

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1077.563

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0118691

> <r_qp_ACxDN^.5/SA>
   0.0083788

> <r_qp_glob>
   0.8604478

> <r_qp_QPpolrz>
    35.833

> <r_qp_QPlogPC16>
    10.188

> <r_qp_QPlogPoct>
    16.284

> <r_qp_QPlogPw>
     8.050

> <r_qp_QPlogPo/w>
     3.639

> <r_qp_QPlogS>
    -3.743

> <r_qp_CIQPlogS>
    -3.544

> <r_qp_QPlogHERG>
    -5.231

> <r_qp_QPPCaco>
   694.203

> <r_qp_QPlogBB>
     0.197

> <r_qp_QPPMDCK>
   368.888

> <r_qp_QPlogKp>
    -3.742

> <r_qp_IP(eV)>
     8.338

> <r_qp_EA(eV)>
     0.424

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.634

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    48.167

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.0102696767632139

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,500549
                    3D
 Structure written by MMmdl.
 50 53  0  0  1  0            999 V2000
   -3.3281   -1.7717   -0.0849 C   0  0  0  0  0  0
   -2.2598   -0.8677   -0.0892 C   0  0  0  0  0  0
   -0.9035   -1.2947   -0.1574 C   0  0  0  0  0  0
   -0.6289   -2.6711   -0.2223 C   0  0  0  0  0  0
   -1.6919   -3.5723   -0.2179 C   0  0  0  0  0  0
   -3.0103   -3.1288   -0.1507 C   0  0  0  0  0  0
   -0.1067   -0.1019   -0.1410 C   0  0  0  0  0  0
   -0.9486    1.0103   -0.0591 C   0  0  0  0  0  0
   -2.2380    0.5111   -0.0296 N   0  0  0  0  0  0
   -0.6187    2.4214    0.0261 C   0  0  0  0  0  0
   -1.6737    3.2610   -0.0141 N   0  0  0  0  0  0
    0.5475    2.8022    0.1386 O   0  0  0  0  0  0
   -1.6068    4.7231    0.0390 C   0  0  0  0  0  0
   -1.0080    5.3954   -1.2256 C   0  0  0  0  0  0
   -1.0025    6.9358   -1.1640 C   0  0  0  0  0  0
   -2.3795    7.5109   -0.7961 C   0  0  0  0  0  0
   -2.8983    6.9122    0.5212 C   0  0  0  0  0  0
   -2.9397    5.3717    0.4852 C   0  0  0  0  0  0
   -4.3558   -1.4436   -0.0316 H   0  0  0  0  0  0
    0.3888   -3.0292   -0.2740 H   0  0  0  0  0  0
   -1.4903   -4.6325   -0.2670 H   0  0  0  0  0  0
   -3.8084   -3.8570   -0.1487 H   0  0  0  0  0  0
   -3.0405    1.1201    0.0362 H   0  0  0  0  0  0
   -2.5864    2.8714   -0.1962 H   0  0  0  0  0  0
   -0.9118    4.9667    0.8470 H   0  0  0  0  0  0
    0.0099    5.0441   -1.3992 H   0  0  0  0  0  0
   -1.5963    5.0965   -2.0946 H   0  0  0  0  0  0
   -0.2667    7.2634   -0.4277 H   0  0  0  0  0  0
   -0.6740    7.3435   -2.1209 H   0  0  0  0  0  0
   -2.3185    8.5965   -0.7117 H   0  0  0  0  0  0
   -3.0901    7.3058   -1.5983 H   0  0  0  0  0  0
   -2.2573    7.2364    1.3426 H   0  0  0  0  0  0
   -3.8921    7.3045    0.7406 H   0  0  0  0  0  0
   -3.7263    5.0763   -0.2112 H   0  0  0  0  0  0
   -3.2303    4.9970    1.4679 H   0  0  0  0  0  0
    2.6990   -1.1852    3.2546 C   0  0  0  0  0  0
    1.5914   -0.8579    2.2414 C   0  0  0  0  0  0
    2.1178   -0.4410    0.8742 C   0  0  0  0  0  0
    3.4180   -0.3029    0.3894 C   0  0  0  0  0  0
    3.3636    0.1241   -0.9371 C   0  0  0  0  0  0
    2.0273    0.2443   -1.2634 C   0  0  0  0  0  0
    1.2703   -0.1014   -0.1679 N   0  0  0  0  0  0
    2.2744   -1.4647    4.2192 H   0  0  0  0  0  0
    3.3536   -0.3281    3.4176 H   0  0  0  0  0  0
    3.3168   -2.0160    2.9112 H   0  0  0  0  0  0
    0.9436   -1.7298    2.1466 H   0  0  0  0  0  0
    0.9635   -0.0665    2.6534 H   0  0  0  0  0  0
    4.3226   -0.4907    0.9488 H   0  0  0  0  0  0
    4.2049    0.3237   -1.5843 H   0  0  0  0  0  0
    1.5479    0.5469   -2.1831 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 46  1  0  0  0
 37 47  1  0  0  0
 38 42  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 39 48  1  0  0  0
 40 41  2  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 41 50  1  0  0  0
M  END
> <s_m_entry_id>
8058

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34115.2940512949

> <r_psp_Prime_Solv_GB>
-5189.39242513709

> <r_psp_Prime_Coulomb>
-26462.3827269272

> <r_psp_Prime_vdW>
-4063.05151624087

> <r_psp_Prime_Covalent>
4421.8860393546

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.00328327355

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.097605083181

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.174542794274

> <r_psp_Prime_Bond_SGB>
49972.1523182813

> <r_psp_Prime_Angle_Covalent>
2225.84683399319

> <r_psp_Prime_Angle_SGB>
-21651.7604170245

> <r_psp_Prime_Torsion_Covalent>
1727.86466256714

> <r_psp_Prime_NB14_LJ>
4236.89959245992

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25588.2478194602

> <r_psp_Prime_NB14_SGB>
-15630.3832959932

> <r_psp_Prime_NBShort_LJ>
-7885.24533152494

> <r_psp_Prime_NBShort_Lipo>
-2176.00328327355

> <r_psp_Prime_NBShort_Elec>
-53070.3856042449

> <r_psp_Prime_NBShort_SGB>
18025.8737698474

> <r_psp_Prime_NBLong_LJ>
-414.705777175855

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.75505785746

> <r_psp_Prime_NBLong_SGB>
-1163.50543489738

> <r_psp_Prime_Self_SGB>
-34741.7693653505

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
982

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11bQ0gyXWMxW2NIXVtjSF1bY0hdbjEtYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
32.118533

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,500549-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
898

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.2229182656836

> <r_i_glide_ligand_efficiency>
-0.328916730627344

> <r_i_glide_ligand_efficiency_sa>
-0.96175835371741

> <r_i_glide_ligand_efficiency_ln>
-1.94907804994248

> <r_i_glide_gscore>
-8.2229182656836

> <r_i_glide_evdw>
-41.9897918701172

> <r_i_glide_ecoul>
-0.136743053793907

> <r_i_glide_energy>
-42.1265349239111

> <r_i_glide_einternal>
2.96505165100098

> <r_i_glide_emodel>
-61.3300799730265

> <i_i_glide_confnum>
5

> <i_i_glide_posenum>
198

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
500549

> <s_rge_R1_s_m_title>
500549

> <s_rge_R1_s_m_entry_id>
16653

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.367

> <s_rge_R1_s_m_smiles>
[*]n1cccc1CC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
274

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
367

> <r_rge_R1_r_sd_MW>
95.1424

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
15.79

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.2203

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CCc1ccc[nH]1

> <i_rge_R1_i_sd_canvasUID>
312

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CCc1ccc[nH]1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
e531642ac2667c3b3de9f97d6c3e6ca881e8f7fee800072070c7c4aa

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-35.3933896791204

> <r_psp_MMGBSA_dG_Bind_Coulomb>
3.12603817680429

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.23324612378019

> <r_psp_MMGBSA_dG_Bind_Hbond>
-2.27373675443232e-013

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.8488469475719

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
27.4271174649821

> <r_psp_MMGBSA_dG_Bind_vdW>
-48.3309444970259

> <r_psp_Lig_Strain_Energy>
8.0867355731763

> <r_psp_Lig_Strain_Coulomb>
-2.34530608757597

> <r_psp_Lig_Strain_Covalent>
6.23344699189146

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0934092549942593

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.501138311463336

> <r_psp_Lig_Strain_vdW>
3.79086561239172

> <r_psp_Ligand_Energy>
15.3503791180592

> <r_psp_Ligand_Coulomb>
-6.59295116102167

> <r_psp_Ligand_Covalent>
25.246267409414

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.62980398849924

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.2677622394804

> <r_psp_Ligand_vdW>
8.59462909764654

> <r_psp_Complex_Energy>
-34115.2940512949

> <r_psp_Complex_Coulomb>
-26462.3827269272

> <r_psp_Complex_Covalent>
4421.8860393546

> <r_psp_Complex_Hbond>
-550.097605083181

> <r_psp_Complex_Lipo>
-2176.00328327355

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.39242513709

> <r_psp_Complex_vdW>
-4063.05151624087

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-43.480125252252

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
5.47134426434059

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.7554376925727

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
26.9259791535205

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-52.1218101094219

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.41573558716482

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.12360338074723

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.38929400825068

> <r_i_glide_lipo>
-4.40201878133349

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.37182766813123

> <r_i_glide_erotb>
0.670929235356062

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1539

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   335.448

> <r_qp_dipole>
     9.295

> <r_qp_SASA>
   657.317

> <r_qp_FOSA>
   345.400

> <r_qp_FISA>
    42.620

> <r_qp_PISA>
   269.297

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1156.444

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0747072

> <r_qp_ACxDN^.5/SA>
   0.0053787

> <r_qp_glob>
   0.8106006

> <r_qp_QPpolrz>
    40.772

> <r_qp_QPlogPC16>
    11.611

> <r_qp_QPlogPoct>
    18.325

> <r_qp_QPlogPw>
     8.153

> <r_qp_QPlogPo/w>
     5.281

> <r_qp_QPlogS>
    -6.610

> <r_qp_CIQPlogS>
    -5.694

> <r_qp_QPlogHERG>
    -5.881

> <r_qp_QPPCaco>
  3906.021

> <r_qp_QPlogBB>
    -0.050

> <r_qp_QPPMDCK>
  2157.472

> <r_qp_QPlogKp>
    -1.068

> <r_qp_IP(eV)>
     8.217

> <r_qp_EA(eV)>
     0.856

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     1.043

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    49.783

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00702927039811466

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,500549
                    3D
 Structure written by MMmdl.
 50 53  0  0  1  0            999 V2000
   -3.3372   -1.6971   -0.1886 C   0  0  0  0  0  0
   -2.2698   -0.7952   -0.1162 C   0  0  0  0  0  0
   -0.9093   -1.2145   -0.1060 C   0  0  0  0  0  0
   -0.6366   -2.5926   -0.1783 C   0  0  0  0  0  0
   -1.6967   -3.4944   -0.2526 C   0  0  0  0  0  0
   -3.0166   -3.0527   -0.2570 C   0  0  0  0  0  0
   -0.0917   -0.0288   -0.0200 C   0  0  0  0  0  0
   -0.9643    1.0684    0.0016 C   0  0  0  0  0  0
   -2.2533    0.5770   -0.0391 N   0  0  0  0  0  0
   -0.6691    2.4789    0.1565 C   0  0  0  0  0  0
   -1.6309    3.3099   -0.2946 N   0  0  0  0  0  0
    0.3889    2.8671    0.6533 O   0  0  0  0  0  0
   -1.5957    4.7726   -0.2436 C   0  0  0  0  0  0
   -2.5781    5.4334   -1.2406 C   0  0  0  0  0  0
   -2.5742    6.9737   -1.1871 C   0  0  0  0  0  0
   -2.7576    7.5071    0.2428 C   0  0  0  0  0  0
   -1.7007    6.9237    1.1946 C   0  0  0  0  0  0
   -1.6868    5.3823    1.1813 C   0  0  0  0  0  0
   -4.3658   -1.3679   -0.1932 H   0  0  0  0  0  0
    0.3801   -2.9562   -0.1803 H   0  0  0  0  0  0
   -1.4912   -4.5534   -0.3083 H   0  0  0  0  0  0
   -3.8131   -3.7799   -0.3160 H   0  0  0  0  0  0
   -3.0563    1.1882   -0.0072 H   0  0  0  0  0  0
   -2.4888    2.9038   -0.6370 H   0  0  0  0  0  0
   -0.6080    5.0628   -0.6113 H   0  0  0  0  0  0
   -2.3576    5.1085   -2.2586 H   0  0  0  0  0  0
   -3.5907    5.0955   -1.0131 H   0  0  0  0  0  0
   -1.6326    7.3459   -1.5935 H   0  0  0  0  0  0
   -3.3594    7.3681   -1.8335 H   0  0  0  0  0  0
   -2.6983    8.5961    0.2438 H   0  0  0  0  0  0
   -3.7560    7.2551    0.6039 H   0  0  0  0  0  0
   -0.7148    7.2949    0.9104 H   0  0  0  0  0  0
   -1.8771    7.2828    2.2091 H   0  0  0  0  0  0
   -2.6065    5.0344    1.6540 H   0  0  0  0  0  0
   -0.8617    5.0308    1.8019 H   0  0  0  0  0  0
    4.3988   -1.3561    2.9104 C   0  0  0  0  0  0
    4.4585   -1.5488    1.3882 C   0  0  0  0  0  0
    3.4413   -0.7023    0.6525 C   0  0  0  0  0  0
    3.5817    0.3603   -0.2286 C   0  0  0  0  0  0
    2.3065    0.7801   -0.6185 C   0  0  0  0  0  0
    1.3690   -0.0193    0.0227 C   0  0  0  0  0  0
    2.0888   -0.9064    0.7863 N   0  0  0  0  0  0
    1.6756   -1.6176    1.3719 H   0  0  0  0  0  0
    5.1633   -1.9527    3.4090 H   0  0  0  0  0  0
    3.4306   -1.6562    3.3124 H   0  0  0  0  0  0
    4.5626   -0.3129    3.1833 H   0  0  0  0  0  0
    5.4648   -1.3099    1.0421 H   0  0  0  0  0  0
    4.3113   -2.6040    1.1543 H   0  0  0  0  0  0
    4.5165    0.7892   -0.5581 H   0  0  0  0  0  0
    2.0881    1.5884   -1.3007 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 46  1  0  0  0
 37 38  1  0  0  0
 37 47  1  0  0  0
 37 48  1  0  0  0
 38 42  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 39 49  1  0  0  0
 40 41  2  0  0  0
 40 50  1  0  0  0
 41 42  1  0  0  0
 42 43  1  0  0  0
M  END
> <s_m_entry_id>
8031

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34118.0638654767

> <r_psp_Prime_Solv_GB>
-5190.71527807252

> <r_psp_Prime_Coulomb>
-26467.4741939537

> <r_psp_Prime_vdW>
-4055.33099181586

> <r_psp_Prime_Covalent>
4419.68319503879

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.73309165421

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.240971031663

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.524436568674

> <r_psp_Prime_Bond_SGB>
49965.8739471624

> <r_psp_Prime_Angle_Covalent>
2225.70861823956

> <r_psp_Prime_Angle_SGB>
-21648.4948452357

> <r_psp_Prime_Torsion_Covalent>
1726.45014023055

> <r_psp_Prime_NB14_LJ>
4236.55236100849

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25561.0707351235

> <r_psp_Prime_NB14_SGB>
-15622.0841091109

> <r_psp_Prime_NBShort_LJ>
-7876.46048873137

> <r_psp_Prime_NBShort_Lipo>
-2177.73309165421

> <r_psp_Prime_NBShort_Elec>
-53048.1351039444

> <r_psp_Prime_NBShort_SGB>
18017.1323378478

> <r_psp_Prime_NBLong_LJ>
-415.422864092981

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.59017486724

> <r_psp_Prime_NBLong_SGB>
-1163.05548678656

> <r_psp_Prime_Self_SGB>
-34740.0871219496

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
955

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11bQ0gyXWMxW2NIXVtjSF1jKFtuSF0xKS1jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.629353

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,500549-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
897

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.09937167562836

> <r_i_glide_ligand_efficiency>
-0.323974867025134

> <r_i_glide_ligand_efficiency_sa>
-0.947308256900225

> <r_i_glide_ligand_efficiency_ln>
-1.91979380570685

> <r_i_glide_gscore>
-8.09937167562836

> <r_i_glide_evdw>
-41.4577331542969

> <r_i_glide_ecoul>
-1.11655700206757

> <r_i_glide_energy>
-42.5742901563644

> <r_i_glide_einternal>
2.9140100479126

> <r_i_glide_emodel>
-59.4548562370559

> <i_i_glide_confnum>
8

> <i_i_glide_posenum>
144

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
500549

> <s_rge_R1_s_m_title>
500549

> <s_rge_R1_s_m_entry_id>
16652

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.367

> <s_rge_R1_s_m_smiles>
[*]c1ccc([nH]1)CC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
274

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
367

> <r_rge_R1_r_sd_MW>
95.1424

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
15.79

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.2203

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CCc1ccc[nH]1

> <i_rge_R1_i_sd_canvasUID>
312

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CCc1ccc[nH]1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
9d419943b1922ea5a83e69477023eec6295aad282b1dbd8a277e4574

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-37.2418943248267

> <r_psp_MMGBSA_dG_Bind_Coulomb>
5.35919061120876

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.58476084796257

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.143365948482028

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.6065986919275

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
23.5161203372472

> <r_psp_MMGBSA_dG_Bind_vdW>
-43.9520014807513

> <r_psp_Lig_Strain_Energy>
5.68209557385751

> <r_psp_Lig_Strain_Coulomb>
3.03220767756133

> <r_psp_Lig_Strain_Covalent>
3.58496171607565

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0613783210200971

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.755747505460576

> <r_psp_Lig_Strain_vdW>
-0.240704635338979

> <r_psp_Ligand_Energy>
14.4290695819544

> <r_psp_Ligand_Coulomb>
-13.9175706218608

> <r_psp_Ligand_Covalent>
25.6919083694191

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.60186062480661

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-7.67961804718026

> <r_psp_Ligand_vdW>
11.9362105063829

> <r_psp_Complex_Energy>
-34118.0638654767

> <r_psp_Complex_Coulomb>
-26467.4741939537

> <r_psp_Complex_Covalent>
4419.68319503879

> <r_psp_Complex_Hbond>
-550.240971031663

> <r_psp_Complex_Lipo>
-2177.73309165421

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.71527807252

> <r_psp_Complex_vdW>
-4055.33099181586

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-42.9239898986343

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
2.32698293360954

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.143365948481801

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.6679770129426

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
24.27186784271

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-43.7112968454171

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.48967577299307

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.2345136594896

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.82744500449718

> <r_i_glide_lipo>
-4.35038890010085

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.1795418028586

> <r_i_glide_erotb>
0.670929235356062

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1734

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   335.448

> <r_qp_dipole>
     6.693

> <r_qp_SASA>
   679.501

> <r_qp_FOSA>
   376.256

> <r_qp_FISA>
    51.596

> <r_qp_PISA>
   251.649

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1169.819

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0382936

> <r_qp_ACxDN^.5/SA>
   0.0063725

> <r_qp_glob>
   0.7901698

> <r_qp_QPpolrz>
    41.139

> <r_qp_QPlogPC16>
    11.931

> <r_qp_QPlogPoct>
    19.342

> <r_qp_QPlogPw>
     9.612

> <r_qp_QPlogPo/w>
     5.030

> <r_qp_QPlogS>
    -6.729

> <r_qp_CIQPlogS>
    -5.546

> <r_qp_QPlogHERG>
    -6.127

> <r_qp_QPPCaco>
  3210.817

> <r_qp_QPlogBB>
    -0.168

> <r_qp_QPPMDCK>
  1745.587

> <r_qp_QPlogKp>
    -1.296

> <r_qp_IP(eV)>
     7.945

> <r_qp_EA(eV)>
     0.519

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.940

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    58.650

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0031708847207055

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,500549
                    3D
 Structure written by MMmdl.
 50 53  0  0  1  0            999 V2000
   -3.3239    1.7620   -0.3207 C   0  0  0  0  0  0
   -2.2552    0.8625   -0.2365 C   0  0  0  0  0  0
   -0.8954    1.2839   -0.2481 C   0  0  0  0  0  0
   -0.6237    2.6590   -0.3606 C   0  0  0  0  0  0
   -1.6851    3.5581   -0.4470 C   0  0  0  0  0  0
   -3.0047    3.1156   -0.4255 C   0  0  0  0  0  0
   -0.0772    0.1033   -0.1344 C   0  0  0  0  0  0
   -0.9448   -0.9958   -0.0891 C   0  0  0  0  0  0
   -2.2356   -0.5083   -0.1286 N   0  0  0  0  0  0
   -0.6362   -2.4014    0.0859 C   0  0  0  0  0  0
   -1.6132   -3.2491   -0.2966 N   0  0  0  0  0  0
    0.4483   -2.7717    0.5380 O   0  0  0  0  0  0
   -1.5630   -4.7100   -0.2085 C   0  0  0  0  0  0
   -1.5817   -5.2811    1.2352 C   0  0  0  0  0  0
   -1.5811   -6.8214    1.2909 C   0  0  0  0  0  0
   -2.6770   -7.4381    0.4066 C   0  0  0  0  0  0
   -2.5616   -6.9458   -1.0450 C   0  0  0  0  0  0
   -2.5821   -5.4075   -1.1424 C   0  0  0  0  0  0
   -4.3525    1.4325   -0.3075 H   0  0  0  0  0  0
    0.3940    3.0202   -0.3789 H   0  0  0  0  0  0
   -1.4808    4.6154   -0.5312 H   0  0  0  0  0  0
   -3.8026    3.8407   -0.4932 H   0  0  0  0  0  0
   -3.0371   -1.1198   -0.0773 H   0  0  0  0  0  0
   -2.4895   -2.8574   -0.6080 H   0  0  0  0  0  0
   -0.5903   -5.0019   -0.6131 H   0  0  0  0  0  0
   -0.7316   -4.9060    1.8065 H   0  0  0  0  0  0
   -2.4817   -4.9279    1.7411 H   0  0  0  0  0  0
   -0.6067   -7.1923    0.9690 H   0  0  0  0  0  0
   -1.7048   -7.1546    2.3221 H   0  0  0  0  0  0
   -2.6106   -8.5263    0.4368 H   0  0  0  0  0  0
   -3.6594   -7.1804    0.8052 H   0  0  0  0  0  0
   -1.6356   -7.3229   -1.4818 H   0  0  0  0  0  0
   -3.3706   -7.3654   -1.6442 H   0  0  0  0  0  0
   -3.5869   -5.0717   -0.8806 H   0  0  0  0  0  0
   -2.4089   -5.1108   -2.1780 H   0  0  0  0  0  0
    2.3313    1.0980    3.3200 C   0  0  0  0  0  0
    1.8961    1.6995    1.9757 C   0  0  0  0  0  0
    2.2044    0.7883    0.8027 C   0  0  0  0  0  0
    1.3823    0.0973   -0.0933 C   0  0  0  0  0  0
    2.2218   -0.6142   -0.9653 C   0  0  0  0  0  0
    3.5322   -0.3562   -0.6105 C   0  0  0  0  0  0
    3.5030    0.4944    0.4601 N   0  0  0  0  0  0
    4.3186    0.8513    0.9369 H   0  0  0  0  0  0
    2.0819    1.7663    4.1446 H   0  0  0  0  0  0
    3.4072    0.9221    3.3498 H   0  0  0  0  0  0
    1.8338    0.1447    3.5037 H   0  0  0  0  0  0
    0.8284    1.9116    2.0261 H   0  0  0  0  0  0
    2.3803    2.6673    1.8397 H   0  0  0  0  0  0
    1.8989   -1.2530   -1.7742 H   0  0  0  0  0  0
    4.4719   -0.6997   -1.0170 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 46  1  0  0  0
 37 38  1  0  0  0
 37 47  1  0  0  0
 37 48  1  0  0  0
 38 42  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 40 41  2  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 41 50  1  0  0  0
 42 43  1  0  0  0
M  END
> <s_m_entry_id>
7982

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34114.7782564767

> <r_psp_Prime_Solv_GB>
-5183.88624079522

> <r_psp_Prime_Coulomb>
-26471.7747461251

> <r_psp_Prime_vdW>
-4059.14923165322

> <r_psp_Prime_Covalent>
4423.10422275691

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.7110877846

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.108638887958

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.382890978565

> <r_psp_Prime_Bond_SGB>
49967.0279765832

> <r_psp_Prime_Angle_Covalent>
2226.33709603793

> <r_psp_Prime_Angle_SGB>
-21647.3691459697

> <r_psp_Prime_Torsion_Covalent>
1729.38423574042

> <r_psp_Prime_NB14_LJ>
4237.40081800365

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25575.1459153839

> <r_psp_Prime_NB14_SGB>
-15626.5556253333

> <r_psp_Prime_NBShort_LJ>
-7881.85198593363

> <r_psp_Prime_NBShort_Lipo>
-2176.7110877846

> <r_psp_Prime_NBShort_Elec>
-53064.4345084648

> <r_psp_Prime_NBShort_SGB>
18024.1300310913

> <r_psp_Prime_NBLong_LJ>
-414.698063723232

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.51384695579

> <r_psp_Prime_NBLong_SGB>
-1160.0501963526

> <r_psp_Prime_Self_SGB>
-34741.0692808141

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
906

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKGMzW0NIMl1bQ0gzXSlbY0hdW2NIXVtuSF0zKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.337835

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,500549-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
895

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.03624775384098

> <r_i_glide_ligand_efficiency>
-0.321449910153639

> <r_i_glide_ligand_efficiency_sa>
-0.939925238227672

> <r_i_glide_ligand_efficiency_ln>
-1.90483154457196

> <r_i_glide_gscore>
-8.03624775384098

> <r_i_glide_evdw>
-40.827033996582

> <r_i_glide_ecoul>
-1.79355788230896

> <r_i_glide_energy>
-42.620591878891

> <r_i_glide_einternal>
3.1955931186676

> <r_i_glide_emodel>
-58.9077923440373

> <i_i_glide_confnum>
47

> <i_i_glide_posenum>
397

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
500549

> <s_rge_R1_s_m_title>
500549

> <s_rge_R1_s_m_entry_id>
16650

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.367

> <s_rge_R1_s_m_smiles>
[*]c1c(CC)[nH]cc1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
274

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
367

> <r_rge_R1_r_sd_MW>
95.1424

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
15.79

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.2203

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CCc1ccc[nH]1

> <i_rge_R1_i_sd_canvasUID>
312

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CCc1ccc[nH]1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
36419b013df29060f3f83de859805c592e79ebe437155e24a1ee3948

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-39.6775991321556

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.63270153647682

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.02063874083524

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0110338047774121

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.1540286295317

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
32.0253967378167

> <r_psp_MMGBSA_dG_Bind_vdW>
-44.9258706399296

> <r_psp_Lig_Strain_Energy>
4.74576694085398

> <r_psp_Lig_Strain_Coulomb>
0.761791734435135

> <r_psp_Lig_Strain_Covalent>
4.02083960894653

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0221594863596861

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.817169174664343

> <r_psp_Lig_Strain_vdW>
0.758145285776978

> <r_psp_Ligand_Energy>
20.1503833892138

> <r_psp_Ligand_Coulomb>
-6.22623064561186

> <r_psp_Ligand_Covalent>
28.6770581946662

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.03242681759068

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.35985717044881

> <r_psp_Ligand_vdW>
9.09183982819905

> <r_psp_Complex_Energy>
-34114.7782564767

> <r_psp_Complex_Coulomb>
-26471.7747461251

> <r_psp_Complex_Covalent>
4423.10422275691

> <r_psp_Complex_Hbond>
-550.108638887958

> <r_psp_Complex_Lipo>
-2176.7110877846

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5183.88624079522

> <r_psp_Complex_vdW>
-4059.14923165322

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-44.4233660729587

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-7.39449327094917

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0110338047771847

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.1761881158864

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
32.8425659124832

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-45.6840159257108

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.58710396528622

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.38065594792934

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.40478003601709

> <r_i_glide_lipo>
-4.44977156976483

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.94702003725677

> <r_i_glide_erotb>
0.670929235356062

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1813

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   335.448

> <r_qp_dipole>
     3.133

> <r_qp_SASA>
   657.399

> <r_qp_FOSA>
   350.533

> <r_qp_FISA>
    60.702

> <r_qp_PISA>
   246.163

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1151.012

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0085273

> <r_qp_ACxDN^.5/SA>
   0.0065868

> <r_qp_glob>
   0.8079585

> <r_qp_QPpolrz>
    40.334

> <r_qp_QPlogPC16>
    11.752

> <r_qp_QPlogPoct>
    18.758

> <r_qp_QPlogPw>
     9.583

> <r_qp_QPlogPo/w>
     4.847

> <r_qp_QPlogS>
    -6.331

> <r_qp_CIQPlogS>
    -5.546

> <r_qp_QPlogHERG>
    -5.813

> <r_qp_QPPCaco>
  2631.835

> <r_qp_QPlogBB>
    -0.237

> <r_qp_QPPMDCK>
  1407.991

> <r_qp_QPlogKp>
    -1.483

> <r_qp_IP(eV)>
     7.969

> <r_qp_EA(eV)>
     0.240

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.894

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    60.869

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00514566808566241

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,500549
                    3D
 Structure written by MMmdl.
 50 53  0  0  1  0            999 V2000
   -3.2877    1.6819    0.0763 C   0  0  0  0  0  0
   -2.2415    0.7536    0.0311 C   0  0  0  0  0  0
   -0.8728    1.1413   -0.0073 C   0  0  0  0  0  0
   -0.5675    2.5138   -0.0008 C   0  0  0  0  0  0
   -1.6061    3.4423    0.0453 C   0  0  0  0  0  0
   -2.9357    3.0316    0.0834 C   0  0  0  0  0  0
   -0.0755   -0.0585   -0.0487 C   0  0  0  0  0  0
   -0.9728   -1.1338   -0.0235 C   0  0  0  0  0  0
   -2.2532   -0.6199    0.0069 N   0  0  0  0  0  0
   -0.6922   -2.5525   -0.1148 C   0  0  0  0  0  0
   -1.6878   -3.3572    0.3102 N   0  0  0  0  0  0
    0.3873   -2.9703   -0.5360 O   0  0  0  0  0  0
   -1.6636   -4.8214    0.3154 C   0  0  0  0  0  0
   -2.6951   -5.4384    1.2908 C   0  0  0  0  0  0
   -2.7027   -6.9800    1.2925 C   0  0  0  0  0  0
   -2.8272   -7.5632   -0.1241 C   0  0  0  0  0  0
   -1.7234   -7.0226   -1.0472 C   0  0  0  0  0  0
   -1.6964   -5.4820   -1.0889 C   0  0  0  0  0  0
   -4.3236    1.3773    0.1042 H   0  0  0  0  0  0
    0.4583    2.8505   -0.0306 H   0  0  0  0  0  0
   -1.3760    4.4978    0.0513 H   0  0  0  0  0  0
   -3.7150    3.7788    0.1183 H   0  0  0  0  0  0
   -3.0673   -1.2168    0.0045 H   0  0  0  0  0  0
   -2.5637   -2.9324    0.5756 H   0  0  0  0  0  0
   -0.6965   -5.1060    0.7386 H   0  0  0  0  0  0
   -2.5168   -5.0791    2.3054 H   0  0  0  0  0  0
   -3.6934   -5.1015    1.0071 H   0  0  0  0  0  0
   -1.7837   -7.3451    1.7538 H   0  0  0  0  0  0
   -3.5194   -7.3455    1.9164 H   0  0  0  0  0  0
   -2.7772   -8.6520   -0.0832 H   0  0  0  0  0  0
   -3.8061   -7.3173   -0.5385 H   0  0  0  0  0  0
   -0.7550   -7.3899   -0.7040 H   0  0  0  0  0  0
   -1.8562   -7.4176   -2.0550 H   0  0  0  0  0  0
   -2.5905   -5.1446   -1.6153 H   0  0  0  0  0  0
   -0.8406   -5.1590   -1.6832 H   0  0  0  0  0  0
    1.4436   -0.0790   -0.1042 C   0  0  0  0  0  0
    1.9665    0.0894   -1.5428 C   0  0  0  0  0  0
    3.4794    0.0795   -1.6072 C   0  0  0  0  0  0
    4.3815   -0.8356   -2.1405 C   0  0  0  0  0  0
    5.6802   -0.3614   -1.9246 C   0  0  0  0  0  0
    5.5698    0.8443   -1.2546 C   0  0  0  0  0  0
    4.2348    1.0958   -1.0715 N   0  0  0  0  0  0
    3.8584    1.9105   -0.6081 H   0  0  0  0  0  0
    1.8386    0.7170    0.5285 H   0  0  0  0  0  0
    1.8310   -1.0080    0.3150 H   0  0  0  0  0  0
    1.5712   -0.7141   -2.1664 H   0  0  0  0  0  0
    1.5903    1.0224   -1.9651 H   0  0  0  0  0  0
    4.1217   -1.7586   -2.6374 H   0  0  0  0  0  0
    6.5975   -0.8470   -2.2234 H   0  0  0  0  0  0
    6.3137    1.5396   -0.8944 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 46  1  0  0  0
 37 47  1  0  0  0
 38 42  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 39 48  1  0  0  0
 40 41  2  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 41 50  1  0  0  0
 42 43  1  0  0  0
M  END
> <s_m_entry_id>
8020

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34119.4008372216

> <r_psp_Prime_Solv_GB>
-5185.84838308794

> <r_psp_Prime_Coulomb>
-26470.1677972702

> <r_psp_Prime_vdW>
-4058.36930443602

> <r_psp_Prime_Covalent>
4418.87744716381

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.02058442488

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.619630344085

> <r_psp_Prime_Packing>
-55.844693261951

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.082903165332

> <r_psp_Prime_Bond_SGB>
49963.831997273

> <r_psp_Prime_Angle_Covalent>
2224.69040626353

> <r_psp_Prime_Angle_SGB>
-21645.1319964187

> <r_psp_Prime_Torsion_Covalent>
1727.10413773494

> <r_psp_Prime_NB14_LJ>
4239.26805428164

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25568.9769861238

> <r_psp_Prime_NB14_SGB>
-15621.8905828921

> <r_psp_Prime_NBShort_LJ>
-7882.73739750542

> <r_psp_Prime_NBShort_Lipo>
-2177.02058442488

> <r_psp_Prime_NBShort_Elec>
-53058.0688520875

> <r_psp_Prime_NBShort_SGB>
18018.4610516826

> <r_psp_Prime_NBLong_LJ>
-414.89996121224

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.92406869352

> <r_psp_Prime_NBLong_SGB>
-1161.02100060296

> <r_psp_Prime_Self_SGB>
-34740.0978521298

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
944

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W25IXTFbY0hdW2NIXVtjSF1jMVtDSDJdW0NIMl1jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
36.228636

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,500549-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
894

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-9.41535999154335

> <r_i_glide_ligand_efficiency>
-0.376614399661734

> <r_i_glide_ligand_efficiency_sa>
-1.10122718389573

> <r_i_glide_ligand_efficiency_ln>
-2.23172247356616

> <r_i_glide_gscore>
-9.41535999154335

> <r_i_glide_evdw>
-40.0493392944336

> <r_i_glide_ecoul>
-2.77266764640808

> <r_i_glide_energy>
-42.8220069408417

> <r_i_glide_einternal>
1.50594401359558

> <r_i_glide_emodel>
-63.0601021836429

> <i_i_glide_confnum>
52

> <i_i_glide_posenum>
283

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
500549

> <s_rge_R1_s_m_title>
500549

> <s_rge_R1_s_m_entry_id>
16649

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.367

> <s_rge_R1_s_m_smiles>
[*]CCc1ccc[nH]1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
274

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
367

> <r_rge_R1_r_sd_MW>
95.1424

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
15.79

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.2203

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CCc1ccc[nH]1

> <i_rge_R1_i_sd_canvasUID>
312

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CCc1ccc[nH]1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
77a030b6653dcca94f661d1cb9092de642944444be9a4fc70fda9c83

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-44.0482889385385

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.57137681912354

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.82010717668072

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.522025260904456

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.5153386409706

> <r_psp_MMGBSA_dG_Bind_Packing>
-5.0834742118866e-005

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
31.1686266982251

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.428231257622

> <r_psp_Lig_Strain_Energy>
6.418214292548

> <r_psp_Lig_Strain_Coulomb>
1.07904359744304

> <r_psp_Lig_Strain_Covalent>
2.8203080447931

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.00256138480901735

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.0299584507089321

> <r_psp_Lig_Strain_vdW>
2.54625971621178

> <r_psp_Ligand_Energy>
19.8984924507386

> <r_psp_Ligand_Coulomb>
-4.68060650806171

> <r_psp_Ligand_Covalent>
25.6508141657159

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.98061344642998

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.465229423577

> <r_psp_Ligand_vdW>
11.3741276630914

> <r_psp_Complex_Energy>
-34119.4008372216

> <r_psp_Complex_Coulomb>
-26470.1677972702

> <r_psp_Complex_Covalent>
4418.87744716381

> <r_psp_Complex_Hbond>
-550.619630344085

> <r_psp_Complex_Lipo>
-2177.02058442488

> <r_psp_Complex_Packing>
-55.844693261951

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5185.84838308794

> <r_psp_Complex_vdW>
-4058.36930443602

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.4665032310368

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-7.6504204166049

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.522025260904229

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.5179000257749

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-5.0834742168604e-005

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
31.1985851489362

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.9744909738383

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.76193155754154

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.64289733631231

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.440764499134

> <r_i_glide_lipo>
-4.98834892602663

> <r_i_glide_hbond>
-0.32

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.69503780686792

> <r_i_glide_erotb>
1.00639385303409

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
79

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   335.448

> <r_qp_dipole>
     8.002

> <r_qp_SASA>
   669.823

> <r_qp_FOSA>
   290.096

> <r_qp_FISA>
    62.906

> <r_qp_PISA>
   316.821

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1162.630

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0550698

> <r_qp_ACxDN^.5/SA>
   0.0064646

> <r_qp_glob>
   0.7983001

> <r_qp_QPpolrz>
    40.190

> <r_qp_QPlogPC16>
    12.388

> <r_qp_QPlogPoct>
    19.367

> <r_qp_QPlogPw>
     9.668

> <r_qp_QPlogPo/w>
     4.985

> <r_qp_QPlogS>
    -6.229

> <r_qp_CIQPlogS>
    -5.546

> <r_qp_QPlogHERG>
    -6.307

> <r_qp_QPPCaco>
  2508.183

> <r_qp_QPlogBB>
    -0.396

> <r_qp_QPPMDCK>
  1336.627

> <r_qp_QPlogKp>
    -1.083

> <r_qp_IP(eV)>
     8.415

> <r_qp_EA(eV)>
     0.488

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.838

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    61.812

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0163732626070588

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,503848
                    3D
 Structure written by MMmdl.
 50 53  0  0  1  0            999 V2000
   -3.1687    1.6650   -0.1372 C   0  0  0  0  0  0
   -2.1490    0.7089   -0.0713 C   0  0  0  0  0  0
   -0.7721    1.0599    0.0013 C   0  0  0  0  0  0
   -0.4303    2.4235    0.0090 C   0  0  0  0  0  0
   -1.4422    3.3797   -0.0570 C   0  0  0  0  0  0
   -2.7809    3.0048   -0.1293 C   0  0  0  0  0  0
   -0.0077   -0.1606    0.0573 C   0  0  0  0  0  0
   -0.9321   -1.2123    0.0093 C   0  0  0  0  0  0
   -2.1972   -0.6640   -0.0520 N   0  0  0  0  0  0
   -0.6915   -2.6382    0.1091 C   0  0  0  0  0  0
   -1.7056   -3.4186   -0.3178 N   0  0  0  0  0  0
    0.3728   -3.0836    0.5404 O   0  0  0  0  0  0
   -1.7208   -4.8830   -0.3136 C   0  0  0  0  0  0
   -1.7650   -5.5353    1.0944 C   0  0  0  0  0  0
   -1.8355   -7.0752    1.0620 C   0  0  0  0  0  0
   -2.9535   -7.5919    0.1420 C   0  0  0  0  0  0
   -2.8150   -7.0191   -1.2777 C   0  0  0  0  0  0
   -2.7714   -5.4784   -1.2822 C   0  0  0  0  0  0
   -4.2113    1.3878   -0.1906 H   0  0  0  0  0  0
    0.6031    2.7324    0.0671 H   0  0  0  0  0  0
   -1.1837    4.4285   -0.0506 H   0  0  0  0  0  0
   -3.5391    3.7727   -0.1786 H   0  0  0  0  0  0
   -3.0268   -1.2389   -0.0707 H   0  0  0  0  0  0
   -2.5673   -2.9720   -0.5937 H   0  0  0  0  0  0
   -0.7631   -5.1949   -0.7387 H   0  0  0  0  0  0
   -0.8973   -5.2337    1.6826 H   0  0  0  0  0  0
   -2.6465   -5.1700    1.6235 H   0  0  0  0  0  0
   -0.8771   -7.4716    0.7226 H   0  0  0  0  0  0
   -1.9799   -7.4598    2.0723 H   0  0  0  0  0  0
   -2.9321   -8.6819    0.1070 H   0  0  0  0  0  0
   -3.9257   -7.3183    0.5552 H   0  0  0  0  0  0
   -1.9044   -7.4074   -1.7369 H   0  0  0  0  0  0
   -3.6393   -7.3682   -1.9011 H   0  0  0  0  0  0
   -3.7604   -5.1165   -0.9957 H   0  0  0  0  0  0
   -2.5888   -5.1269   -2.2989 H   0  0  0  0  0  0
    2.0275    0.7089    5.2651 C   0  0  0  0  0  0
    2.2990    0.3845    3.8159 C   0  0  0  0  0  0
    1.3621    0.2624    2.7775 C   0  0  0  0  0  0
    2.0064    0.0151    1.5677 C   0  0  0  0  0  0
    1.5099   -0.2195    0.1536 C   0  0  0  0  0  0
    3.3452    0.0230    1.8575 N   0  0  0  0  0  0
    3.5335    0.2660    3.1919 C   0  0  0  0  0  0
    4.0838   -0.1147    1.1826 H   0  0  0  0  0  0
    1.1179    1.2987    5.3815 H   0  0  0  0  0  0
    2.8300    1.3039    5.7018 H   0  0  0  0  0  0
    1.9173   -0.1918    5.8692 H   0  0  0  0  0  0
    0.2919    0.3389    2.9021 H   0  0  0  0  0  0
    1.8894   -1.1714   -0.2170 H   0  0  0  0  0  0
    1.9449    0.5218   -0.5177 H   0  0  0  0  0  0
    4.5354    0.3266    3.5903 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 46  1  0  0  0
 37 42  2  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 47  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 42 50  1  0  0  0
M  END
> <s_m_entry_id>
7977

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34123.5680403658

> <r_psp_Prime_Solv_GB>
-5192.54198912683

> <r_psp_Prime_Coulomb>
-26474.3285097223

> <r_psp_Prime_vdW>
-4054.84740948252

> <r_psp_Prime_Covalent>
4421.80662532076

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.29729533069

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.106928036631

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.191973710908

> <r_psp_Prime_Bond_SGB>
49967.0139679544

> <r_psp_Prime_Angle_Covalent>
2227.91928685712

> <r_psp_Prime_Angle_SGB>
-21651.2180675229

> <r_psp_Prime_Torsion_Covalent>
1726.69536475273

> <r_psp_Prime_NB14_LJ>
4238.64359667028

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25557.0732077248

> <r_psp_Prime_NB14_SGB>
-15620.7868133619

> <r_psp_Prime_NBShort_LJ>
-7878.58268812993

> <r_psp_Prime_NBShort_Lipo>
-2177.29729533069

> <r_psp_Prime_NBShort_Elec>
-53052.4241115265

> <r_psp_Prime_NBShort_SGB>
18017.069083843

> <r_psp_Prime_NBLong_LJ>
-414.908318022864

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1021.02239407934

> <r_psp_Prime_NBLong_SGB>
-1165.00150305006

> <r_psp_Prime_Self_SGB>
-34739.6186569893

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
901

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdYyhbbkhdW2NIXTMpW2NIXWMzW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
32.354775

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,503848-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
901

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.26383044138984

> <r_i_glide_ligand_efficiency>
-0.330553217655593

> <r_i_glide_ligand_efficiency_sa>
-0.966543470811232

> <r_i_glide_ligand_efficiency_ln>
-1.95877546162383

> <r_i_glide_gscore>
-8.26383044138984

> <r_i_glide_evdw>
-40.0868263244629

> <r_i_glide_ecoul>
-1.31293916702271

> <r_i_glide_energy>
-41.3997654914856

> <r_i_glide_einternal>
1.75790655612946

> <r_i_glide_emodel>
-57.1250545171379

> <i_i_glide_confnum>
52

> <i_i_glide_posenum>
202

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
503848

> <s_rge_R1_s_m_title>
503848

> <s_rge_R1_s_m_entry_id>
16656

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.368

> <s_rge_R1_s_m_smiles>
[*]Cc1cc(C)c[nH]1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
275

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
368

> <r_rge_R1_r_sd_MW>
95.1424

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
15.79

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.0396

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1cc(C)[nH]c1

> <i_rge_R1_i_sd_canvasUID>
313

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1cc(C)[nH]c1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
d6cb180c192f05e0d30207ce0a414c2eb64d0ad8a903f84aa902d344

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-33.187401901283

> <r_psp_MMGBSA_dG_Bind_Coulomb>
7.09332447509223

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.36412845699942

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00932295345035072

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.6635569521604

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
20.9958399366296

> <r_psp_MMGBSA_dG_Bind_vdW>
-41.9678148642993

> <r_psp_Lig_Strain_Energy>
10.4947246913665

> <r_psp_Lig_Strain_Coulomb>
3.73431594074658

> <r_psp_Lig_Strain_Covalent>
5.36432932511222

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.255417898658147

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.992017838255762

> <r_psp_Lig_Strain_vdW>
2.64351516242155

> <r_psp_Ligand_Energy>
4.87040226927373

> <r_psp_Ligand_Coulomb>
-22.5060202544311

> <r_psp_Ligand_Covalent>
26.0359710423485

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.10910604104594

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-6.98604870086832

> <r_psp_Ligand_vdW>
10.4356062232706

> <r_psp_Complex_Energy>
-34123.5680403658

> <r_psp_Complex_Coulomb>
-26474.3285097223

> <r_psp_Complex_Covalent>
4421.80662532076

> <r_psp_Complex_Hbond>
-550.106928036631

> <r_psp_Complex_Lipo>
-2177.29729533069

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5192.54198912683

> <r_psp_Complex_vdW>
-4054.84740948252

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-43.6821265925973

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
3.35900853430576

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00932295345012335

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.4081390534971

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
21.9878577748877

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-44.6113300267252

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.32749607605132

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.99124411407698

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-7.8664087967841

> <r_i_glide_lipo>
-4.4931540559186

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.40805573838977

> <r_i_glide_erotb>
0.838661544195077

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1469

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   335.448

> <r_qp_dipole>
     5.599

> <r_qp_SASA>
   670.757

> <r_qp_FOSA>
   363.624

> <r_qp_FISA>
    72.549

> <r_qp_PISA>
   234.583

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1163.780

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0269336

> <r_qp_ACxDN^.5/SA>
   0.0064556

> <r_qp_glob>
   0.7977137

> <r_qp_QPpolrz>
    40.092

> <r_qp_QPlogPC16>
    11.888

> <r_qp_QPlogPoct>
    18.893

> <r_qp_QPlogPw>
     9.397

> <r_qp_QPlogPo/w>
     4.829

> <r_qp_QPlogS>
    -6.408

> <r_qp_CIQPlogS>
    -5.546

> <r_qp_QPlogHERG>
    -5.924

> <r_qp_QPPCaco>
  2031.951

> <r_qp_QPlogBB>
    -0.438

> <r_qp_QPPMDCK>
  1064.554

> <r_qp_QPlogKp>
    -1.646

> <r_qp_IP(eV)>
     8.335

> <r_qp_EA(eV)>
     0.370

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.883

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    62.294

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00295869814114899

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,503848
                    3D
 Structure written by MMmdl.
 50 53  0  0  1  0            999 V2000
   -3.3048    1.6466   -0.0094 C   0  0  0  0  0  0
   -2.2411    0.7376   -0.0289 C   0  0  0  0  0  0
   -0.8803    1.1475    0.0266 C   0  0  0  0  0  0
   -0.6007    2.5231    0.1051 C   0  0  0  0  0  0
   -1.6563    3.4329    0.1241 C   0  0  0  0  0  0
   -2.9783    3.0004    0.0680 C   0  0  0  0  0  0
   -0.0595   -0.0363   -0.0185 C   0  0  0  0  0  0
   -0.9372   -1.1296   -0.0776 C   0  0  0  0  0  0
   -2.2260   -0.6340   -0.0973 N   0  0  0  0  0  0
   -0.6284   -2.5485   -0.1265 C   0  0  0  0  0  0
   -1.6947   -3.3736   -0.0688 N   0  0  0  0  0  0
    0.5321   -2.9554   -0.1893 O   0  0  0  0  0  0
   -1.6452   -4.8371   -0.0967 C   0  0  0  0  0  0
   -2.9101   -5.4962    0.5039 C   0  0  0  0  0  0
   -2.8781   -7.0369    0.4700 C   0  0  0  0  0  0
   -2.5570   -7.5812   -0.9315 C   0  0  0  0  0  0
   -1.2434   -6.9927   -1.4721 C   0  0  0  0  0  0
   -1.2439   -5.4512   -1.4643 C   0  0  0  0  0  0
   -4.3350    1.3245   -0.0508 H   0  0  0  0  0  0
    0.4191    2.8761    0.1492 H   0  0  0  0  0  0
   -1.4456    4.4906    0.1827 H   0  0  0  0  0  0
   -3.7717    3.7334    0.0850 H   0  0  0  0  0  0
   -3.0302   -1.2421   -0.1470 H   0  0  0  0  0  0
   -2.6170   -2.9658   -0.1002 H   0  0  0  0  0  0
   -0.8459   -5.1256    0.5913 H   0  0  0  0  0  0
   -3.0568   -5.1618    1.5322 H   0  0  0  0  0  0
   -3.7828   -5.1670   -0.0626 H   0  0  0  0  0  0
   -2.1304   -7.3981    1.1779 H   0  0  0  0  0  0
   -3.8346   -7.4343    0.8120 H   0  0  0  0  0  0
   -2.4915   -8.6695   -0.9010 H   0  0  0  0  0  0
   -3.3744   -7.3433   -1.6140 H   0  0  0  0  0  0
   -0.4102   -7.3550   -0.8678 H   0  0  0  0  0  0
   -1.0629   -7.3568   -2.4843 H   0  0  0  0  0  0
   -1.9498   -5.1105   -2.2234 H   0  0  0  0  0  0
   -0.2591   -5.0948   -1.7692 H   0  0  0  0  0  0
    1.4619   -0.0156    0.0184 C   0  0  0  0  0  0
    1.9792    0.0207    1.4414 C   0  0  0  0  0  0
    2.8267    0.9804    2.0208 C   0  0  0  0  0  0
    3.0786    0.6610    3.3497 C   0  0  0  0  0  0
    3.9026    1.3345    4.4205 C   0  0  0  0  0  0
    2.3941   -0.5001    3.5923 N   0  0  0  0  0  0
    1.7354   -0.8947    2.4591 C   0  0  0  0  0  0
    2.3797   -0.9916    4.4744 H   0  0  0  0  0  0
    1.8869   -0.8714   -0.5037 H   0  0  0  0  0  0
    1.8332    0.8436   -0.5414 H   0  0  0  0  0  0
    3.2226    1.8446    1.5077 H   0  0  0  0  0  0
    4.3551    2.2597    4.0629 H   0  0  0  0  0  0
    4.7135    0.6929    4.7663 H   0  0  0  0  0  0
    3.2995    1.5889    5.2924 H   0  0  0  0  0  0
    1.1440   -1.7985    2.4680 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 42  2  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 46  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 40 47  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 42 50  1  0  0  0
M  END
> <s_m_entry_id>
7973

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34118.0761007458

> <r_psp_Prime_Solv_GB>
-5186.47418541386

> <r_psp_Prime_Coulomb>
-26481.0377745069

> <r_psp_Prime_vdW>
-4050.35371343262

> <r_psp_Prime_Covalent>
4426.68355847019

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2180.28737845278

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.354073209683

> <r_psp_Prime_Packing>
-55.8446426397719

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.134855095777

> <r_psp_Prime_Bond_SGB>
49967.3303021048

> <r_psp_Prime_Angle_Covalent>
2229.91289510383

> <r_psp_Prime_Angle_SGB>
-21654.092043868

> <r_psp_Prime_Torsion_Covalent>
1729.63580827058

> <r_psp_Prime_NB14_LJ>
4237.31022767126

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25563.0993583358

> <r_psp_Prime_NB14_SGB>
-15616.7954365093

> <r_psp_Prime_NBShort_LJ>
-7872.83029416698

> <r_psp_Prime_NBShort_Lipo>
-2180.28737845278

> <r_psp_Prime_NBShort_Elec>
-53058.8522289025

> <r_psp_Prime_NBShort_SGB>
18016.7617412614

> <r_psp_Prime_NBLong_LJ>
-414.833646936894

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1014.71509605986

> <r_psp_Prime_NBLong_SGB>
-1160.67496931261

> <r_psp_Prime_Self_SGB>
-34739.0037790901

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
897

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbbkhdYyhbQ0gzXSlbY0hdYzFbQ0gyXWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
38.315807

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,503848-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
899

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-9.53283770775749

> <r_i_glide_ligand_efficiency>
-0.381313508310299

> <r_i_glide_ligand_efficiency_sa>
-1.11496746092318

> <r_i_glide_ligand_efficiency_ln>
-2.25956821283198

> <r_i_glide_gscore>
-9.53283770775749

> <r_i_glide_evdw>
-43.1887397766113

> <r_i_glide_ecoul>
-1.68907082080841

> <r_i_glide_energy>
-44.8778105974197

> <r_i_glide_einternal>
1.17436647415161

> <r_i_glide_emodel>
-67.267470194188

> <i_i_glide_confnum>
56

> <i_i_glide_posenum>
165

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
503848

> <s_rge_R1_s_m_title>
503848

> <s_rge_R1_s_m_entry_id>
16654

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.368

> <s_rge_R1_s_m_smiles>
[*]Cc1cc(C)[nH]c1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
275

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
368

> <r_rge_R1_r_sd_MW>
95.1424

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
15.79

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.0396

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1cc(C)[nH]c1

> <i_rge_R1_i_sd_canvasUID>
313

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1cc(C)[nH]c1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
ccc9c980ce2e7893f0eccfa040838fa264269c4e20dbaead0cd37d2a

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-34.680508729929

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.88705371044489

> <r_psp_MMGBSA_dG_Bind_Covalent>
7.14909924041694

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.256468126502

> <r_psp_MMGBSA_dG_Bind_Lipo>
-27.6995512690773

> <r_psp_MMGBSA_dG_Bind_Packing>
-2.12562987655929e-007

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
30.137764661953

> <r_psp_MMGBSA_dG_Bind_vdW>
-38.1242993136348

> <r_psp_Lig_Strain_Energy>
8.13399092590876

> <r_psp_Lig_Strain_Coulomb>
0.440360540201535

> <r_psp_Lig_Strain_Covalent>
7.14930010852857

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.127603048574537

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.039448187941332

> <r_psp_Lig_Strain_vdW>
0.37727904066278

> <r_psp_Ligand_Energy>
11.8554487179587

> <r_psp_Ligand_Coulomb>
-16.2349068534585

> <r_psp_Ligand_Covalent>
29.1279334083613

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.06319484622673

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.0601697132259

> <r_psp_Ligand_vdW>
11.0857867225085

> <r_psp_Complex_Energy>
-34118.0761007458

> <r_psp_Complex_Coulomb>
-26481.0377745069

> <r_psp_Complex_Covalent>
4426.68355847019

> <r_psp_Complex_Hbond>
-550.354073209683

> <r_psp_Complex_Lipo>
-2180.28737845278

> <r_psp_Complex_Packing>
-55.8446426397719

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5186.47418541386

> <r_psp_Complex_vdW>
-4050.35371343262

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-42.8144996557894

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.32741425068525

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.256468126501773

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-27.827154317647

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-2.1256303739392e-007

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
30.0983164740137

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-38.5015783543022

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.38722034919716

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.08083052379574

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.22031985997417

> <r_i_glide_lipo>
-5.7586194746878

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.20008216531293

> <r_i_glide_erotb>
0.838661544195077

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
44

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   335.448

> <r_qp_dipole>
     6.366

> <r_qp_SASA>
   663.496

> <r_qp_FOSA>
   365.090

> <r_qp_FISA>
    67.539

> <r_qp_PISA>
   230.867

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1156.119

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0350507

> <r_qp_ACxDN^.5/SA>
   0.0065262

> <r_qp_glob>
   0.8029009

> <r_qp_QPpolrz>
    39.750

> <r_qp_QPlogPC16>
    11.746

> <r_qp_QPlogPoct>
    18.874

> <r_qp_QPlogPw>
     9.320

> <r_qp_QPlogPo/w>
     4.813

> <r_qp_QPlogS>
    -6.278

> <r_qp_CIQPlogS>
    -5.546

> <r_qp_QPlogHERG>
    -5.822

> <r_qp_QPPCaco>
  2266.872

> <r_qp_QPlogBB>
    -0.376

> <r_qp_QPPMDCK>
  1198.187

> <r_qp_QPlogKp>
    -1.567

> <r_qp_IP(eV)>
     8.239

> <r_qp_EA(eV)>
     0.293

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.864

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    61.169

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.004796103646853

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,503848
                    3D
 Structure written by MMmdl.
 50 53  0  0  1  0            999 V2000
   -3.2234   -1.7586   -0.4125 C   0  0  0  0  0  0
   -2.1816   -0.8315   -0.2964 C   0  0  0  0  0  0
   -0.8180   -1.2286   -0.1933 C   0  0  0  0  0  0
   -0.5092   -2.5995   -0.2104 C   0  0  0  0  0  0
   -1.5461   -3.5236   -0.3256 C   0  0  0  0  0  0
   -2.8718   -3.1089   -0.4241 C   0  0  0  0  0  0
   -0.0552   -0.0173   -0.0902 C   0  0  0  0  0  0
   -0.9250    1.0753   -0.1316 C   0  0  0  0  0  0
   -2.1975    0.5477   -0.2484 N   0  0  0  0  0  0
   -0.6425    2.4924   -0.0023 C   0  0  0  0  0  0
   -1.6643    3.3116   -0.3249 N   0  0  0  0  0  0
    0.4628    2.8957    0.3624 O   0  0  0  0  0  0
   -1.6402    4.7750   -0.2650 C   0  0  0  0  0  0
   -2.7476    5.4340   -1.1231 C   0  0  0  0  0  0
   -2.7516    6.9740   -1.0539 C   0  0  0  0  0  0
   -2.7608    7.4916    0.3933 C   0  0  0  0  0  0
   -1.5868    6.9126    1.1986 C   0  0  0  0  0  0
   -1.5563    5.3717    1.1661 C   0  0  0  0  0  0
   -4.2565   -1.4525   -0.4882 H   0  0  0  0  0  0
    0.5144   -2.9362   -0.1343 H   0  0  0  0  0  0
   -1.3180   -4.5795   -0.3379 H   0  0  0  0  0  0
   -3.6491   -3.8540   -0.5112 H   0  0  0  0  0  0
   -3.0153    1.1386   -0.2826 H   0  0  0  0  0  0
   -2.5565    2.8971   -0.5492 H   0  0  0  0  0  0
   -0.7108    5.0806   -0.7533 H   0  0  0  0  0  0
   -2.6544    5.1212   -2.1643 H   0  0  0  0  0  0
   -3.7200    5.0830   -0.7732 H   0  0  0  0  0  0
   -1.8711    7.3601   -1.5700 H   0  0  0  0  0  0
   -3.6143    7.3670   -1.5933 H   0  0  0  0  0  0
   -2.7137    8.5813    0.3985 H   0  0  0  0  0  0
   -3.7033    7.2242    0.8737 H   0  0  0  0  0  0
   -0.6486    7.2997    0.7979 H   0  0  0  0  0  0
   -1.6395    7.2593    2.2315 H   0  0  0  0  0  0
   -2.4042    5.0075    1.7484 H   0  0  0  0  0  0
   -0.6545    5.0260    1.6727 H   0  0  0  0  0  0
    4.7713    0.6792   -1.1870 C   0  0  0  0  0  0
    3.4996    0.3746   -0.4324 C   0  0  0  0  0  0
    3.3755   -0.1492    0.8605 C   0  0  0  0  0  0
    2.0365   -0.3427    1.1781 C   0  0  0  0  0  0
    1.3865   -0.8501    2.4491 C   0  0  0  0  0  0
    1.3138    0.0210    0.0598 N   0  0  0  0  0  0
    2.1987    0.4325   -0.9081 C   0  0  0  0  0  0
    5.5938    0.0402   -0.8642 H   0  0  0  0  0  0
    5.0852    1.7144   -1.0528 H   0  0  0  0  0  0
    4.6558    0.5042   -2.2570 H   0  0  0  0  0  0
    4.2028   -0.3596    1.5224 H   0  0  0  0  0  0
    2.1124   -0.9755    3.2528 H   0  0  0  0  0  0
    0.9054   -1.8166    2.2997 H   0  0  0  0  0  0
    0.6227   -0.1625    2.8139 H   0  0  0  0  0  0
    1.8254    0.7480   -1.8716 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 42  2  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 46  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 40 47  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 42 50  1  0  0  0
M  END
> <s_m_entry_id>
8055

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34147.249227163

> <r_psp_Prime_Solv_GB>
-5194.82541222336

> <r_psp_Prime_Coulomb>
-26494.3618287063

> <r_psp_Prime_vdW>
-4049.77207372061

> <r_psp_Prime_Covalent>
4416.1525556664

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.08712316664

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.10277549553

> <r_psp_Prime_Packing>
-55.8446779566461

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.477081536655

> <r_psp_Prime_Bond_SGB>
49977.943059109

> <r_psp_Prime_Angle_Covalent>
2228.71748094269

> <r_psp_Prime_Angle_SGB>
-21660.5011102916

> <r_psp_Prime_Torsion_Covalent>
1719.95799318706

> <r_psp_Prime_NB14_LJ>
4237.07135980919

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25561.5130549234

> <r_psp_Prime_NB14_SGB>
-15622.6905367205

> <r_psp_Prime_NBShort_LJ>
-7871.64477935839

> <r_psp_Prime_NBShort_Lipo>
-2178.08712316664

> <r_psp_Prime_NBShort_Elec>
-53073.4398111043

> <r_psp_Prime_NBShort_SGB>
18025.2772124505

> <r_psp_Prime_NBLong_LJ>
-415.198654171406

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.56492747449

> <r_psp_Prime_NBLong_SGB>
-1170.34249130294

> <r_psp_Prime_Self_SGB>
-34744.5115454678

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
979

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1uKFtjSF0zKWMoW0NIM10pW2NIXWMzW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
27.208117

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,503848-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
902

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-9.09646959667808

> <r_i_glide_ligand_efficiency>
-0.363858783867123

> <r_i_glide_ligand_efficiency_sa>
-1.06392953709048

> <r_i_glide_ligand_efficiency_ln>
-2.15613589360911

> <r_i_glide_gscore>
-9.09646959667808

> <r_i_glide_evdw>
-41.0466766357422

> <r_i_glide_ecoul>
0.0571103617548943

> <r_i_glide_energy>
-40.9895662739873

> <r_i_glide_einternal>
1.44060003757477

> <r_i_glide_emodel>
-57.8962801110794

> <i_i_glide_confnum>
12

> <i_i_glide_posenum>
354

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
503848

> <s_rge_R1_s_m_title>
503848

> <s_rge_R1_s_m_entry_id>
16657

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.368

> <s_rge_R1_s_m_smiles>
[*]n(c1)c(C)cc1C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
275

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
368

> <r_rge_R1_r_sd_MW>
95.1424

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
15.79

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.0396

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1cc(C)[nH]c1

> <i_rge_R1_i_sd_canvasUID>
313

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1cc(C)[nH]c1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
0eb8deb390f5eb9c5e9f22657bc176ff0972a72d15bab048d858e93c

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-38.4309865272226

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-1.44378153856815

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.58794524147743

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00517041234945737

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.3309972118504

> <r_psp_MMGBSA_dG_Bind_Packing>
-3.552943721985e-005

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
16.2426026720232

> <r_psp_MMGBSA_dG_Bind_vdW>
-34.4815497484387

> <r_psp_Lig_Strain_Energy>
9.32684679241778

> <r_psp_Lig_Strain_Coulomb>
0.202536871876418

> <r_psp_Lig_Strain_Covalent>
5.58814610959015

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.54192558238885

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.0259778041538112

> <r_psp_Lig_Strain_vdW>
3.02021603271617

> <r_psp_Ligand_Energy>
-13.5671999020241

> <r_psp_Ligand_Coulomb>
-34.0022332247582

> <r_psp_Ligand_Covalent>
20.1580846035126

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-3.23149361730917

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-4.51623453279265

> <r_psp_Ligand_vdW>
8.02467686932342

> <r_psp_Complex_Energy>
-34147.249227163

> <r_psp_Complex_Coulomb>
-26494.3618287063

> <r_psp_Complex_Covalent>
4416.1525556664

> <r_psp_Complex_Hbond>
-550.10277549553

> <r_psp_Complex_Lipo>
-2178.08712316664

> <r_psp_Complex_Packing>
-55.8446779566461

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5194.82541222336

> <r_psp_Complex_vdW>
-4049.77207372061

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-47.7578333195925

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-1.64631841048322

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00517041234922999

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.8729227942345

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-3.5529437269588e-005

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
16.2685804761786

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-37.5017657811595

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.5372394610889

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.30585919163335

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.1092954906828

> <r_i_glide_lipo>
-5.34264351056364

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.38098804394663

> <r_i_glide_erotb>
0.670929235356062

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
228

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   335.448

> <r_qp_dipole>
     9.143

> <r_qp_SASA>
   666.952

> <r_qp_FOSA>
   399.824

> <r_qp_FISA>
    44.614

> <r_qp_PISA>
   222.513

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1163.693

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0718386

> <r_qp_ACxDN^.5/SA>
   0.0053010

> <r_qp_glob>
   0.8022251

> <r_qp_QPpolrz>
    41.258

> <r_qp_QPlogPC16>
    11.372

> <r_qp_QPlogPoct>
    18.391

> <r_qp_QPlogPw>
     8.092

> <r_qp_QPlogPo/w>
     5.257

> <r_qp_QPlogS>
    -6.948

> <r_qp_CIQPlogS>
    -5.694

> <r_qp_QPlogHERG>
    -5.793

> <r_qp_QPPCaco>
  3739.599

> <r_qp_QPlogBB>
    -0.019

> <r_qp_QPPMDCK>
  2058.288

> <r_qp_QPlogKp>
    -1.366

> <r_qp_IP(eV)>
     8.142

> <r_qp_EA(eV)>
     0.842

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     1.103

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    49.848

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00162828953400545

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,503848
                    3D
 Structure written by MMmdl.
 50 53  0  0  1  0            999 V2000
   -3.2787    1.7157    0.2751 C   0  0  0  0  0  0
   -2.2254    0.7994    0.1792 C   0  0  0  0  0  0
   -0.8596    1.2002    0.1508 C   0  0  0  0  0  0
   -0.5663    2.5731    0.2340 C   0  0  0  0  0  0
   -1.6121    3.4891    0.3326 C   0  0  0  0  0  0
   -2.9379    3.0660    0.3510 C   0  0  0  0  0  0
   -0.0613    0.0052    0.0390 C   0  0  0  0  0  0
   -0.9481   -1.0812    0.0289 C   0  0  0  0  0  0
   -2.2295   -0.5725    0.0922 N   0  0  0  0  0  0
   -0.6685   -2.4950   -0.1327 C   0  0  0  0  0  0
   -1.6503   -3.3198    0.2854 N   0  0  0  0  0  0
    0.3999   -2.8920   -0.5999 O   0  0  0  0  0  0
   -1.6215   -4.7828    0.2296 C   0  0  0  0  0  0
   -2.6337   -5.4443    1.1962 C   0  0  0  0  0  0
   -2.6310   -6.9846    1.1381 C   0  0  0  0  0  0
   -2.7735   -7.5131   -0.2983 C   0  0  0  0  0  0
   -1.6880   -6.9291   -1.2168 C   0  0  0  0  0  0
   -1.6723   -5.3877   -1.1992 C   0  0  0  0  0  0
   -4.3118    1.4009    0.2916 H   0  0  0  0  0  0
    0.4561    2.9205    0.2250 H   0  0  0  0  0  0
   -1.3905    4.5445    0.3963 H   0  0  0  0  0  0
   -3.7235    3.8035    0.4275 H   0  0  0  0  0  0
   -3.0416   -1.1717    0.0683 H   0  0  0  0  0  0
   -2.5185   -2.9094    0.5955 H   0  0  0  0  0  0
   -0.6462   -5.0786    0.6252 H   0  0  0  0  0  0
   -2.4413   -5.1232    2.2212 H   0  0  0  0  0  0
   -3.6387   -5.1036    0.9413 H   0  0  0  0  0  0
   -1.7023   -7.3603    1.5710 H   0  0  0  0  0  0
   -3.4354   -7.3795    1.7602 H   0  0  0  0  0  0
   -2.7162   -8.6023   -0.3010 H   0  0  0  0  0  0
   -3.7604   -7.2580   -0.6875 H   0  0  0  0  0  0
   -0.7116   -7.3021   -0.9033 H   0  0  0  0  0  0
   -1.8333   -7.2862   -2.2371 H   0  0  0  0  0  0
   -2.5773   -5.0362   -1.6976 H   0  0  0  0  0  0
   -0.8284   -5.0361   -1.7943 H   0  0  0  0  0  0
    1.9427    1.6190   -2.0048 C   0  0  0  0  0  0
    2.2830    0.6774   -0.8718 C   0  0  0  0  0  0
    3.5635    0.2154   -0.5275 C   0  0  0  0  0  0
    3.4801   -0.6897    0.5178 C   0  0  0  0  0  0
    4.5252   -1.4711    1.2766 C   0  0  0  0  0  0
    2.1457   -0.8092    0.7941 N   0  0  0  0  0  0
    1.3986   -0.0188   -0.0438 C   0  0  0  0  0  0
    1.7596   -1.4166    1.5023 H   0  0  0  0  0  0
    2.6473    1.5195   -2.8308 H   0  0  0  0  0  0
    1.9627    2.6619   -1.6886 H   0  0  0  0  0  0
    0.9577    1.4137   -2.4248 H   0  0  0  0  0  0
    4.4815    0.5242   -1.0052 H   0  0  0  0  0  0
    5.5267   -1.2938    0.8841 H   0  0  0  0  0  0
    4.3446   -2.5450    1.2208 H   0  0  0  0  0  0
    4.5411   -1.2019    2.3329 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 46  1  0  0  0
 37 42  2  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 47  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
M  END
> <s_m_entry_id>
7990

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34130.8107947186

> <r_psp_Prime_Solv_GB>
-5192.706338448

> <r_psp_Prime_Coulomb>
-26473.8290173537

> <r_psp_Prime_vdW>
-4056.14069209458

> <r_psp_Prime_Covalent>
4415.87646754135

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.57874584292

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.179934533259

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.138999727662

> <r_psp_Prime_Bond_SGB>
49969.2694581007

> <r_psp_Prime_Angle_Covalent>
2226.6873195907

> <r_psp_Prime_Angle_SGB>
-21652.0560344835

> <r_psp_Prime_Torsion_Covalent>
1721.050148223

> <r_psp_Prime_NB14_LJ>
4236.033089107

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25559.3240131159

> <r_psp_Prime_NB14_SGB>
-15623.566528417

> <r_psp_Prime_NBShort_LJ>
-7877.02098892251

> <r_psp_Prime_NBShort_Lipo>
-2177.57874584292

> <r_psp_Prime_NBShort_Elec>
-53053.172656847

> <r_psp_Prime_NBShort_SGB>
18020.8530882871

> <r_psp_Prime_NBLong_LJ>
-415.152792279069

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1020.01962637741

> <r_psp_Prime_NBLong_SGB>
-1166.12697565878

> <r_psp_Prime_Self_SGB>
-34741.0793462766

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
914

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11jMVtjSF1jKFtDSDNdKVtuSF1jMS1jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
30.074189

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,503848-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
903

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.10868965692089

> <r_i_glide_ligand_efficiency>
-0.324347586276835

> <r_i_glide_ligand_efficiency_sa>
-0.948398094602403

> <r_i_glide_ligand_efficiency_ln>
-1.92200244651055

> <r_i_glide_gscore>
-8.10868965692089

> <r_i_glide_evdw>
-41.9200820922852

> <r_i_glide_ecoul>
-1.02116715908051

> <r_i_glide_energy>
-42.9412492513657

> <r_i_glide_einternal>
1.59953451156616

> <r_i_glide_emodel>
-61.8200614394379

> <i_i_glide_confnum>
23

> <i_i_glide_posenum>
285

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
503848

> <s_rge_R1_s_m_title>
503848

> <s_rge_R1_s_m_entry_id>
16658

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.368

> <s_rge_R1_s_m_smiles>
[*]c1c(C)cc(C)[nH]1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
275

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
368

> <r_rge_R1_r_sd_MW>
95.1424

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
15.79

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.0396

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1cc(C)[nH]c1

> <i_rge_R1_i_sd_canvasUID>
313

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1cc(C)[nH]c1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
9502d1b1d1e1b78904b5864df0c08cb48f7bcd18bd65295122986f9d

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-41.9725680592455

> <r_psp_MMGBSA_dG_Bind_Coulomb>
3.97664889074804

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.62726071808538

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0823294500784186

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.2932702150629

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
21.0031044440511

> <r_psp_MMGBSA_dG_Bind_vdW>
-43.2039824468943

> <r_psp_Lig_Strain_Energy>
4.065321873315

> <r_psp_Lig_Strain_Coulomb>
1.52907698561761

> <r_psp_Lig_Strain_Covalent>
1.62746158619783

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0736015452095327

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.847205464866761

> <r_psp_Lig_Strain_vdW>
1.68238722115677

> <r_psp_Ligand_Energy>
6.41281407442155

> <r_psp_Ligand_Coulomb>
-18.8898523014103

> <r_psp_Ligand_Covalent>
23.8426810018584

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.7608432903741

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-7.15766252946034

> <r_psp_Ligand_vdW>
10.3784911938079

> <r_psp_Complex_Energy>
-34130.8107947186

> <r_psp_Complex_Coulomb>
-26473.8290173537

> <r_psp_Complex_Covalent>
4415.87646754135

> <r_psp_Complex_Hbond>
-550.179934533259

> <r_psp_Complex_Lipo>
-2177.57874584292

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5192.706338448

> <r_psp_Complex_vdW>
-4056.14069209458

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-46.0378899325078

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
2.44757190508972

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0823294500781913

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.3668717602673

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
21.8503099089203

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-44.8863696680555

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.67890272236982

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.51835408355473

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.94875644640638

> <r_i_glide_lipo>
-4.32358115682304

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.20685855697757

> <r_i_glide_erotb>
0.670929235356062

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1724

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   335.448

> <r_qp_dipole>
     7.991

> <r_qp_SASA>
   665.276

> <r_qp_FOSA>
   401.238

> <r_qp_FISA>
    57.055

> <r_qp_PISA>
   206.983

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1157.264

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0551729

> <r_qp_ACxDN^.5/SA>
   0.0065088

> <r_qp_glob>
   0.8012807

> <r_qp_QPpolrz>
    40.852

> <r_qp_QPlogPC16>
    11.516

> <r_qp_QPlogPoct>
    19.505

> <r_qp_QPlogPw>
     9.532

> <r_qp_QPlogPo/w>
     4.864

> <r_qp_QPlogS>
    -6.598

> <r_qp_CIQPlogS>
    -5.546

> <r_qp_QPlogHERG>
    -5.735

> <r_qp_QPPCaco>
  2850.030

> <r_qp_QPlogBB>
    -0.149

> <r_qp_QPPMDCK>
  1534.576

> <r_qp_QPlogKp>
    -1.650

> <r_qp_IP(eV)>
     7.926

> <r_qp_EA(eV)>
     0.502

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.952

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    59.510

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00173926207954805

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,504152
                    3D
 Structure written by MMmdl.
 56 58  0  0  1  0            999 V2000
    2.5348    4.2408   -3.0712 C   0  0  0  0  0  0
    2.7050    3.1384   -2.2266 C   0  0  0  0  0  0
    1.6128    2.4540   -1.6125 C   0  0  0  0  0  0
    0.3119    2.9264   -1.8853 C   0  0  0  0  0  0
    0.1388    4.0224   -2.7279 C   0  0  0  0  0  0
    1.2283    4.6640   -3.3056 C   0  0  0  0  0  0
    2.1840    1.3832   -0.8153 C   0  0  0  0  0  0
    3.5731    1.4415   -0.9814 C   0  0  0  0  0  0
    3.8513    2.5024   -1.8165 N   0  0  0  0  0  0
    4.5984    0.6006   -0.3855 C   0  0  0  0  0  0
    5.8528    0.8137   -0.8346 N   0  0  0  0  0  0
    4.3170   -0.2539    0.4570 O   0  0  0  0  0  0
    7.0556    0.1078   -0.3871 C   0  0  0  0  0  0
    8.2272    0.2149   -1.3932 C   0  0  0  0  0  0
    9.5085   -0.5061   -0.9303 C   0  0  0  0  0  0
    9.9294   -0.0902    0.4884 C   0  0  0  0  0  0
    8.7873   -0.3069    1.4943 C   0  0  0  0  0  0
    7.4898    0.4110    1.0723 C   0  0  0  0  0  0
    3.3728    4.7480   -3.5266 H   0  0  0  0  0  0
   -0.5625    2.4592   -1.4647 H   0  0  0  0  0  0
   -0.8588    4.3803   -2.9372 H   0  0  0  0  0  0
    1.0567    5.5115   -3.9533 H   0  0  0  0  0  0
    4.7976    2.7457   -2.0703 H   0  0  0  0  0  0
    6.0086    1.5804   -1.4718 H   0  0  0  0  0  0
    6.7996   -0.9551   -0.3920 H   0  0  0  0  0  0
    7.9260   -0.1758   -2.3663 H   0  0  0  0  0  0
    8.4722    1.2685   -1.5382 H   0  0  0  0  0  0
    9.3448   -1.5847   -0.9575 H   0  0  0  0  0  0
   10.3200   -0.3063   -1.6311 H   0  0  0  0  0  0
   10.8087   -0.6574    0.7966 H   0  0  0  0  0  0
   10.2265    0.9598    0.4905 H   0  0  0  0  0  0
    8.5914   -1.3758    1.5929 H   0  0  0  0  0  0
    9.0947    0.0361    2.4831 H   0  0  0  0  0  0
    7.6521    1.4852    1.1747 H   0  0  0  0  0  0
    6.6956    0.1450    1.7712 H   0  0  0  0  0  0
   -0.5047   -0.4465   -1.1935 C   0  0  0  0  0  0
    0.0512    0.2453    0.0706 C   0  0  2  0  0  0
    1.4831    0.4817   -0.0396 N   0  0  0  0  0  0
   -0.2466   -0.5561    1.3613 C   0  0  0  0  0  0
   -1.7606   -0.7908    1.5888 N   0  3  0  0  0  0
   -2.5574    0.5112    1.8114 C   0  0  0  0  0  0
   -2.0016   -1.7817    2.7447 C   0  0  0  0  0  0
   -1.5906   -0.5338   -1.1601 H   0  0  0  0  0  0
   -0.0927   -1.4496   -1.3114 H   0  0  0  0  0  0
   -0.2610    0.1103   -2.0985 H   0  0  0  0  0  0
   -0.4111    1.2219    0.1913 H   0  0  0  0  0  0
    2.0095   -0.2415    0.4309 H   0  0  0  0  0  0
    0.1952   -1.5533    1.3120 H   0  0  0  0  0  0
    0.1115   -0.0532    2.2621 H   0  0  0  0  0  0
   -2.1293    1.0209    2.6760 H   0  0  0  0  0  0
   -3.5971    0.2310    1.9859 H   0  0  0  0  0  0
   -2.4774    1.1125    0.9062 H   0  0  0  0  0  0
   -1.6105   -1.3305    3.6581 H   0  0  0  0  0  0
   -1.4780   -2.7058    2.4963 H   0  0  0  0  0  0
   -3.0770   -1.9534    2.8088 H   0  0  0  0  0  0
   -2.1208   -1.2259    0.7507 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 46  1  0  0  0
 38 47  1  0  0  0
 39 40  1  0  0  0
 39 48  1  0  0  0
 39 49  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 56  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
 42 53  1  0  0  0
 42 54  1  0  0  0
 42 55  1  0  0  0
M  CHG  1  40   1
M  END
> <s_m_entry_id>
7513

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34104.2111294391

> <r_psp_Prime_Solv_GB>
-5239.0082052184

> <r_psp_Prime_Coulomb>
-26419.3318119151

> <r_psp_Prime_vdW>
-4047.598619194

> <r_psp_Prime_Covalent>
4427.77525659529

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.65443074864

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.140784970648

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.378655135235

> <r_psp_Prime_Bond_SGB>
49966.9411263913

> <r_psp_Prime_Angle_Covalent>
2228.44742247843

> <r_psp_Prime_Angle_SGB>
-21648.8314268559

> <r_psp_Prime_Torsion_Covalent>
1731.94917898163

> <r_psp_Prime_NB14_LJ>
4244.51352443248

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25563.2988598081

> <r_psp_Prime_NB14_SGB>
-15619.1397840855

> <r_psp_Prime_NBShort_LJ>
-7876.51353816132

> <r_psp_Prime_NBShort_Lipo>
-2179.65443074864

> <r_psp_Prime_NBShort_Elec>
-53024.287069122

> <r_psp_Prime_NBShort_SGB>
17992.5613129322

> <r_psp_Prime_NBLong_LJ>
-415.598605465159

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1041.65639739878

> <r_psp_Prime_NBLong_SGB>
-1191.34926316096

> <r_psp_Prime_Self_SGB>
-34739.1901704396

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
437

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtOSF1bQ0BASF0oW0NIM10pW0NIMl1OKFtDSDNdKVtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0019

> <r_epik_Ionization_Penalty_Charging>
  0.0019

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.00185137358543015

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
47.247821

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,504152-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2033

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.6863172366309

> <r_i_glide_ligand_efficiency>
-0.307452689465236

> <r_i_glide_ligand_efficiency_sa>
-0.898997116693016

> <r_i_glide_ligand_efficiency_ln>
-1.82188752542178

> <r_i_glide_gscore>
-7.6863172366309

> <r_i_glide_evdw>
-38.9723205566406

> <r_i_glide_ecoul>
-1.37983798980713

> <r_i_glide_energy>
-40.3521585464478

> <r_i_glide_einternal>
11.2732496261597

> <r_i_glide_emodel>
-49.4160176951058

> <i_i_glide_confnum>
94

> <i_i_glide_posenum>
66

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
504152

> <s_rge_R1_s_m_title>
504152

> <s_rge_R1_s_m_entry_id>
17667

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.859

> <s_rge_R1_s_m_smiles>
[*]N[C@@H](C)CN(C)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
708

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
859

> <r_rge_R1_r_sd_MW>
102.1781

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
29.26

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.1314

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
C[C@H](N)CN(C)C

> <i_rge_R1_i_sd_canvasUID>
800

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
C[C@H](N)CN(C)C

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
815e9a94166783993510fd4f235c5c65f899b13d1eb28bd3f3dbf138

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-41.6347541181603

> <r_psp_MMGBSA_dG_Bind_Coulomb>
29.0204363768826

> <r_psp_MMGBSA_dG_Bind_Covalent>
9.41259979750521

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.043179887466863

> <r_psp_MMGBSA_dG_Bind_Lipo>
-27.1241831405423

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-14.9672578646741

> <r_psp_MMGBSA_dG_Bind_vdW>
-37.9331693997683

> <r_psp_Lig_Strain_Energy>
16.6480293521953

> <r_psp_Lig_Strain_Coulomb>
-1.13418633338344

> <r_psp_Lig_Strain_Covalent>
9.41280066561839

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.116087901523171

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.410791013896372

> <r_psp_Lig_Strain_vdW>
8.07471190758717

> <r_psp_Ligand_Energy>
32.6746654128842

> <r_psp_Ligand_Coulomb>
10.5635656510045

> <r_psp_Ligand_Covalent>
27.9561309763788

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.00561527062023

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-17.489166991137

> <r_psp_Ligand_vdW>
13.6497510472582

> <r_psp_Complex_Energy>
-34104.2111294391

> <r_psp_Complex_Coulomb>
-26419.3318119151

> <r_psp_Complex_Covalent>
4427.77525659529

> <r_psp_Complex_Hbond>
-550.140784970648

> <r_psp_Complex_Lipo>
-2179.65443074864

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5239.0082052184

> <r_psp_Complex_vdW>
-4047.598619194

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-58.2827834702985

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
30.1546227102262

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0431798874666356

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-27.008095239014

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-15.3780488785687

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.0078813073601

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.66539016472641

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.49808524708962

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.86868441890229

> <r_i_glide_lipo>
-4.59407622622727

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.90164995845374

> <r_i_glide_erotb>
0.965000674353206

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2143

> <s_rge_R1_s_st_Chirality_1>
2_S_3_4_1_11

> <i_qp_#stars>
1

> <i_qp_#amine>
2

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   342.483

> <r_qp_dipole>
     3.614

> <r_qp_SASA>
   698.142

> <r_qp_FOSA>
   475.814

> <r_qp_FISA>
    60.787

> <r_qp_PISA>
   161.541

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1222.528

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0106809

> <r_qp_ACxDN^.5/SA>
   0.0091156

> <r_qp_glob>
   0.7920040

> <r_qp_QPpolrz>
    40.462

> <r_qp_QPlogPC16>
    11.644

> <r_qp_QPlogPoct>
    18.173

> <r_qp_QPlogPw>
     8.950

> <r_qp_QPlogPo/w>
     3.598

> <r_qp_QPlogS>
    -3.783

> <r_qp_CIQPlogS>
    -2.717

> <r_qp_QPlogHERG>
    -7.120

> <r_qp_QPPCaco>
   163.402

> <r_qp_QPlogBB>
     0.353

> <r_qp_QPPMDCK>
    85.454

> <r_qp_QPlogKp>
    -5.620

> <r_qp_IP(eV)>
     7.373

> <r_qp_EA(eV)>
     0.177

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.734

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    87.628

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    64.411

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000135448774125675

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,504679
                    3D
 Structure written by MMmdl.
 51 53  0  0  1  0            999 V2000
    2.4803    3.8185   -3.2700 C   0  0  0  0  0  0
    2.4830    2.5327   -2.7181 C   0  0  0  0  0  0
    1.8184    2.2194   -1.4996 C   0  0  0  0  0  0
    1.1367    3.2488   -0.8273 C   0  0  0  0  0  0
    1.1331    4.5319   -1.3716 C   0  0  0  0  0  0
    1.7909    4.8067   -2.5673 C   0  0  0  0  0  0
    2.0153    0.8160   -1.2373 C   0  0  0  0  0  0
    2.8162    0.3252   -2.2783 C   0  0  0  0  0  0
    3.0565    1.3634   -3.1548 N   0  0  0  0  0  0
    3.2719   -1.0307   -2.5157 C   0  0  0  0  0  0
    4.2969   -1.1456   -3.3854 N   0  0  0  0  0  0
    2.7589   -1.9919   -1.9418 O   0  0  0  0  0  0
    4.9343   -2.3984   -3.7975 C   0  0  0  0  0  0
    4.0471   -3.3360   -4.6599 C   0  0  0  0  0  0
    4.7645   -4.6241   -5.1091 C   0  0  0  0  0  0
    6.1219   -4.3365   -5.7712 C   0  0  0  0  0  0
    7.0246   -3.4986   -4.8514 C   0  0  0  0  0  0
    6.3450   -2.1906   -4.4000 C   0  0  0  0  0  0
    2.9867    4.0456   -4.1967 H   0  0  0  0  0  0
    0.6193    3.0550    0.1007 H   0  0  0  0  0  0
    0.6108    5.3265   -0.8586 H   0  0  0  0  0  0
    1.7662    5.8126   -2.9607 H   0  0  0  0  0  0
    3.5939    1.2340   -3.9998 H   0  0  0  0  0  0
    4.6179   -0.3152   -3.8606 H   0  0  0  0  0  0
    5.1201   -2.9555   -2.8752 H   0  0  0  0  0  0
    3.1389   -3.6074   -4.1202 H   0  0  0  0  0  0
    3.7320   -2.7969   -5.5549 H   0  0  0  0  0  0
    4.9152   -5.2723   -4.2443 H   0  0  0  0  0  0
    4.1272   -5.1821   -5.7963 H   0  0  0  0  0  0
    6.6182   -5.2744   -6.0240 H   0  0  0  0  0  0
    5.9669   -3.8092   -6.7139 H   0  0  0  0  0  0
    7.2928   -4.0879   -3.9732 H   0  0  0  0  0  0
    7.9628   -3.2721   -5.3597 H   0  0  0  0  0  0
    6.2634   -1.5398   -5.2723 H   0  0  0  0  0  0
    6.9900   -1.6794   -3.6839 H   0  0  0  0  0  0
   -1.9259   -1.1071   -1.6817 C   0  0  0  0  0  0
   -0.4146   -1.0805   -1.3987 C   0  0  0  0  0  0
   -0.0711   -0.1575   -0.2014 N   0  3  2  0  0  0
    1.4492    0.0826   -0.0288 C   0  0  0  0  0  0
   -0.6842   -0.6549    1.1257 C   0  0  0  0  0  0
   -2.1291   -1.6513   -2.6044 H   0  0  0  0  0  0
   -2.3282   -0.1004   -1.8025 H   0  0  0  0  0  0
   -2.4862   -1.6062   -0.8914 H   0  0  0  0  0  0
   -0.0058   -2.0643   -1.1616 H   0  0  0  0  0  0
    0.1125   -0.6695   -2.2590 H   0  0  0  0  0  0
    1.8793   -0.9013    0.1606 H   0  0  0  0  0  0
    1.5536    0.6768    0.8802 H   0  0  0  0  0  0
   -0.2867   -1.6521    1.3210 H   0  0  0  0  0  0
   -1.7679   -0.6652    1.0166 H   0  0  0  0  0  0
   -0.3964    0.0499    1.9068 H   0  0  0  0  0  0
   -0.4797    0.7462   -0.3953 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 41  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 51  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
M  CHG  1  38   1
M  END
> <s_m_entry_id>
7561

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34104.5317963963

> <r_psp_Prime_Solv_GB>
-5280.04734857799

> <r_psp_Prime_Coulomb>
-26401.0253984102

> <r_psp_Prime_vdW>
-4026.19962487731

> <r_psp_Prime_Covalent>
4428.63194203194

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.81256945684

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.322438654146

> <r_psp_Prime_Packing>
-57.3484668914126

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.73798180966

> <r_psp_Prime_Bond_SGB>
49966.3032198037

> <r_psp_Prime_Angle_Covalent>
2233.79163177308

> <r_psp_Prime_Angle_SGB>
-21650.289087581

> <r_psp_Prime_Torsion_Covalent>
1727.1023284492

> <r_psp_Prime_NB14_LJ>
4239.82741700593

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25580.8862152445

> <r_psp_Prime_NB14_SGB>
-15628.940932555

> <r_psp_Prime_NBShort_LJ>
-7850.71381484103

> <r_psp_Prime_NBShort_Lipo>
-2177.81256945684

> <r_psp_Prime_NBShort_Elec>
-53044.0110571466

> <r_psp_Prime_NBShort_SGB>
17994.7803915681

> <r_psp_Prime_NBLong_LJ>
-415.31322704221

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1062.0994434919

> <r_psp_Prime_NBLong_SGB>
-1225.24005232649

> <r_psp_Prime_Self_SGB>
-34736.6608874873

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
485

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdTihbQ0gzXSlbQ0gyXVtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0239

> <r_epik_Ionization_Penalty_Charging>
  0.0239

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.0238779594741381

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
39.627922

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,504679-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2467

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-6.49508514493648

> <r_i_glide_ligand_efficiency>
-0.282395006301586

> <r_i_glide_ligand_efficiency_sa>
-0.803093832856691

> <r_i_glide_ligand_efficiency_ln>
-1.5705704822216

> <r_i_glide_gscore>
-6.49508514493648

> <r_i_glide_evdw>
-29.2951602935791

> <r_i_glide_ecoul>
-0.20076847076416

> <r_i_glide_energy>
-29.4959287643433

> <r_i_glide_einternal>
2.93333697319031

> <r_i_glide_emodel>
-34.5519380136451

> <i_i_glide_confnum>
36

> <i_i_glide_posenum>
347

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
504679

> <s_rge_R1_s_m_title>
504679

> <s_rge_R1_s_m_entry_id>
18038

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.1027

> <s_rge_R1_s_m_smiles>
[*]CN(C)CC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
851

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
1027

> <r_rge_R1_r_sd_MW>
73.1368

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
5

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
3.24

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.6689

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CCN(C)C

> <i_rge_R1_i_sd_canvasUID>
968

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CCN(C)C

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
0a05d17311db4a822ad1d8904ba9ed7bfac0b87b24b75f92dbf3cc81

> <i_psp_number_heavy_atoms>
23

> <r_psp_MMGBSA_dG_Bind>
-30.0945077149154

> <r_psp_MMGBSA_dG_Bind_Coulomb>
54.813022581322

> <r_psp_MMGBSA_dG_Bind_Covalent>
13.9112616505408

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.224833570964961

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.9046554951551

> <r_psp_MMGBSA_dG_Bind_Packing>
-1.50382446420372

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-58.4115424898828

> <r_psp_MMGBSA_dG_Bind_vdW>
-13.7739359264851

> <r_psp_Lig_Strain_Energy>
19.3940375854915

> <r_psp_Lig_Strain_Coulomb>
1.1334244850411

> <r_psp_Lig_Strain_Covalent>
13.9114625186538

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.327003654365014

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.805221377975272

> <r_psp_Lig_Strain_vdW>
4.82736830540683

> <r_psp_Ligand_Energy>
20.8137520524114

> <r_psp_Ligand_Coulomb>
3.07739295147256

> <r_psp_Ligand_Covalent>
24.3141545599909

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.38328162420083

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-15.0840257255152

> <r_psp_Ligand_vdW>
10.889511890664

> <r_psp_Complex_Energy>
-34104.5317963963

> <r_psp_Complex_Coulomb>
-26401.0253984102

> <r_psp_Complex_Covalent>
4428.63194203194

> <r_psp_Complex_Hbond>
-550.322438654146

> <r_psp_Complex_Lipo>
-2177.81256945684

> <r_psp_Complex_Packing>
-57.3484668914126

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5280.04734857799

> <r_psp_Complex_vdW>
-4026.19962487731

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.488545300359

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
53.6795980962415

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.224833570964734

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.2316591495151

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-1.50382446420377

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-57.6063211119053

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-18.6013042318964

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.30845685717023

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.96268528575535

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-7.27712484737543

> <r_i_glide_lipo>
-3.58997099113975

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.29318156518316

> <r_i_glide_erotb>
0.939992090543555

> <r_i_glide_esite>
-0.0570513938635459

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2438

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   313.442

> <r_qp_dipole>
     5.878

> <r_qp_SASA>
   643.422

> <r_qp_FOSA>
   433.996

> <r_qp_FISA>
    42.144

> <r_qp_PISA>
   167.282

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1126.506

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0306702

> <r_qp_ACxDN^.5/SA>
   0.0098908

> <r_qp_glob>
   0.8137509

> <r_qp_QPpolrz>
    37.316

> <r_qp_QPlogPC16>
    10.599

> <r_qp_QPlogPoct>
    17.360

> <r_qp_QPlogPw>
     8.951

> <r_qp_QPlogPo/w>
     3.669

> <r_qp_QPlogS>
    -4.206

> <r_qp_CIQPlogS>
    -3.190

> <r_qp_QPlogHERG>
    -6.070

> <r_qp_QPPCaco>
   984.340

> <r_qp_QPlogBB>
     0.236

> <r_qp_QPPMDCK>
   538.047

> <r_qp_QPlogKp>
    -3.289

> <r_qp_IP(eV)>
     8.335

> <r_qp_EA(eV)>
     0.383

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.532

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    52.424

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.0100193653067226

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,505957
                    3D
 Structure written by MMmdl.
 52 54  0  0  1  0            999 V2000
   -1.9783    4.3875    1.7332 C   0  0  0  0  0  0
   -1.5513    3.4310    0.8054 C   0  0  0  0  0  0
   -0.9273    2.2110    1.1901 C   0  0  0  0  0  0
   -0.7461    1.9618    2.5626 C   0  0  0  0  0  0
   -1.1679    2.9118    3.4909 C   0  0  0  0  0  0
   -1.7690    4.0984    3.0814 C   0  0  0  0  0  0
   -0.6139    1.4752   -0.0113 C   0  0  0  0  0  0
   -1.0595    2.2633   -1.0827 C   0  0  0  0  0  0
   -1.6214    3.4118   -0.5655 N   0  0  0  0  0  0
   -1.0566    1.9642   -2.5002 C   0  0  0  0  0  0
   -1.1261    3.0424   -3.3076 N   0  0  0  0  0  0
   -0.9941    0.8071   -2.9163 O   0  0  0  0  0  0
   -1.1021    3.0165   -4.7714 C   0  0  0  0  0  0
   -1.6564    4.3146   -5.4073 C   0  0  0  0  0  0
   -1.6132    4.3184   -6.9484 C   0  0  0  0  0  0
   -0.2218    3.9573   -7.4930 C   0  0  0  0  0  0
    0.2617    2.6090   -6.9353 C   0  0  0  0  0  0
    0.2496    2.5745   -5.3944 C   0  0  0  0  0  0
   -2.4505    5.3100    1.4289 H   0  0  0  0  0  0
   -0.2845    1.0463    2.9015 H   0  0  0  0  0  0
   -1.0269    2.7246    4.5453 H   0  0  0  0  0  0
   -2.0844    4.8127    3.8280 H   0  0  0  0  0  0
   -2.0276    4.1201   -1.1594 H   0  0  0  0  0  0
   -1.0803    3.9574   -2.8843 H   0  0  0  0  0  0
   -1.8195    2.2483   -5.0718 H   0  0  0  0  0  0
   -2.6812    4.4891   -5.0756 H   0  0  0  0  0  0
   -1.0620    5.1601   -5.0567 H   0  0  0  0  0  0
   -2.3469    3.6073   -7.3314 H   0  0  0  0  0  0
   -1.9151    5.2966   -7.3246 H   0  0  0  0  0  0
   -0.2465    3.9210   -8.5828 H   0  0  0  0  0  0
    0.4908    4.7403   -7.2293 H   0  0  0  0  0  0
   -0.3761    1.8105   -7.3177 H   0  0  0  0  0  0
    1.2665    2.3950   -7.3023 H   0  0  0  0  0  0
    1.0361    3.2413   -5.0371 H   0  0  0  0  0  0
    0.5146    1.5703   -5.0610 H   0  0  0  0  0  0
    0.0740    0.1102   -0.0363 C   0  0  0  0  0  0
    1.6364    0.1382   -0.1130 C   0  0  0  0  0  0
    2.1210    0.8393   -1.4078 C   0  0  0  0  0  0
    2.2286    0.8979    1.0993 C   0  0  0  0  0  0
    2.1872   -1.3175   -0.0713 C   0  0  0  0  0  0
    1.7555   -2.1148   -1.1592 O   0  0  0  0  0  0
   -0.2282   -0.4562    0.8460 H   0  0  0  0  0  0
   -0.3128   -0.4820   -0.8645 H   0  0  0  0  0  0
    3.2067    0.7944   -1.5036 H   0  0  0  0  0  0
    1.8428    1.8934   -1.4281 H   0  0  0  0  0  0
    1.6998    0.3753   -2.3002 H   0  0  0  0  0  0
    3.3192    0.8745    1.0924 H   0  0  0  0  0  0
    1.9034    0.4610    2.0441 H   0  0  0  0  0  0
    1.9369    1.9486    1.1055 H   0  0  0  0  0  0
    3.2784   -1.3181   -0.0719 H   0  0  0  0  0  0
    1.8845   -1.8165    0.8506 H   0  0  0  0  0  0
    2.1305   -2.9932   -1.0627 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 38 44  1  0  0  0
 38 45  1  0  0  0
 38 46  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 39 49  1  0  0  0
 40 41  1  0  0  0
 40 50  1  0  0  0
 40 51  1  0  0  0
 41 52  1  0  0  0
M  END
> <s_m_entry_id>
7583

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34110.2493192863

> <r_psp_Prime_Solv_GB>
-5191.91869373475

> <r_psp_Prime_Coulomb>
-26468.8525145823

> <r_psp_Prime_vdW>
-4047.25341208377

> <r_psp_Prime_Covalent>
4421.92824010187

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.43615842754

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.464246572264

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.331528213343

> <r_psp_Prime_Bond_SGB>
49978.9039218595

> <r_psp_Prime_Angle_Covalent>
2226.10343674287

> <r_psp_Prime_Angle_SGB>
-21653.6607086909

> <r_psp_Prime_Torsion_Covalent>
1727.49327514566

> <r_psp_Prime_NB14_LJ>
4242.63323999949

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25594.3502838935

> <r_psp_Prime_NB14_SGB>
-15631.0505215552

> <r_psp_Prime_NBShort_LJ>
-7874.6686553493

> <r_psp_Prime_NBShort_Lipo>
-2177.43615842754

> <r_psp_Prime_NBShort_Elec>
-53083.2199351636

> <r_psp_Prime_NBShort_SGB>
18026.7986192932

> <r_psp_Prime_NBLong_LJ>
-415.217996733959

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1020.01713668785

> <r_psp_Prime_NBLong_SGB>
-1165.53981276949

> <r_psp_Prime_Self_SGB>
-34747.3701918718

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
507

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdQyhbQ0gzXSkoW0NIM10pW0NIMl1bT0hdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.30732

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,505957-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2343

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.70854020371295

> <r_i_glide_ligand_efficiency>
-0.321189175154706

> <r_i_glide_ligand_efficiency_sa>
-0.926469898727075

> <r_i_glide_ligand_efficiency_ln>
-1.84500739260963

> <r_i_glide_gscore>
-7.70854020371295

> <r_i_glide_evdw>
-31.430643081665

> <r_i_glide_ecoul>
-2.00845575332642

> <r_i_glide_energy>
-33.4390988349915

> <r_i_glide_einternal>
10.7530469894409

> <r_i_glide_emodel>
-41.0019856605683

> <i_i_glide_confnum>
163

> <i_i_glide_posenum>
351

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
505957

> <s_rge_R1_s_m_title>
505957

> <s_rge_R1_s_m_entry_id>
17911

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.963

> <s_rge_R1_s_m_smiles>
[*]CC(C)(C)CO

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
797

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
963

> <r_rge_R1_r_sd_MW>
88.1482

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.1075

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(C)(C)CO

> <i_rge_R1_i_sd_canvasUID>
904

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(C)(C)CO

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
9f771e9fc20b081dab958a64fa3eb07e47b6914970c3117240730ae1

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-33.1125193057669

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.78512496716576

> <r_psp_MMGBSA_dG_Bind_Covalent>
7.97990548451162

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.366641489082781

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.9263372191658

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
24.2054078649844

> <r_psp_MMGBSA_dG_Bind_vdW>
-36.21972897975

> <r_psp_Lig_Strain_Energy>
14.3922691783068

> <r_psp_Lig_Strain_Coulomb>
-0.146943612115855

> <r_psp_Lig_Strain_Covalent>
7.98010635262301

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.146908531288139

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.263556213698678

> <r_psp_Lig_Strain_vdW>
6.1486416928128

> <r_psp_Ligand_Energy>
18.11424075322

> <r_psp_Ligand_Coulomb>
-6.15157567215214

> <r_psp_Ligand_Covalent>
23.5418087959481

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.98518887089859

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.57232123714948

> <r_psp_Ligand_vdW>
12.281517737472

> <r_psp_Complex_Energy>
-34110.2493192863

> <r_psp_Complex_Coulomb>
-26468.8525145823

> <r_psp_Complex_Covalent>
4421.92824010187

> <r_psp_Complex_Hbond>
-550.464246572264

> <r_psp_Complex_Lipo>
-2177.43615842754

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5191.91869373475

> <r_psp_Complex_vdW>
-4047.25341208377

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-47.5047884840242

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.63818135509064

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.366641489082554

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.0732457504491

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
23.9418516512878

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-42.3683706725674

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.37968830440695

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.06953245661043

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-7.92534530437329

> <r_i_glide_lipo>
-4.79130880884827

> <r_i_glide_hbond>
-0.0768813959963564

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.0121527457781

> <r_i_glide_erotb>
1.044603263992

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2126

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   328.453

> <r_qp_dipole>
     4.867

> <r_qp_SASA>
   626.489

> <r_qp_FOSA>
   374.750

> <r_qp_FISA>
    92.116

> <r_qp_PISA>
   159.623

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1122.338

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0211067

> <r_qp_ACxDN^.5/SA>
   0.0116117

> <r_qp_glob>
   0.8336829

> <r_qp_QPpolrz>
    36.434

> <r_qp_QPlogPC16>
    11.095

> <r_qp_QPlogPoct>
    18.489

> <r_qp_QPlogPw>
    10.147

> <r_qp_QPlogPo/w>
     3.737

> <r_qp_QPlogS>
    -4.869

> <r_qp_CIQPlogS>
    -4.536

> <r_qp_QPlogHERG>
    -4.984

> <r_qp_QPPCaco>
  1325.463

> <r_qp_QPlogBB>
    -0.682

> <r_qp_QPPMDCK>
   670.834

> <r_qp_QPlogKp>
    -2.079

> <r_qp_IP(eV)>
     8.316

> <r_qp_EA(eV)>
     0.335

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.447

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    67.556

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0370254331314721

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,505957
                    3D
 Structure written by MMmdl.
 52 54  0  0  1  0            999 V2000
   -3.3599   -1.6975   -0.7336 C   0  0  0  0  0  0
   -2.3258   -0.7719   -0.5547 C   0  0  0  0  0  0
   -0.9846   -1.1676   -0.2818 C   0  0  0  0  0  0
   -0.6976   -2.5396   -0.1761 C   0  0  0  0  0  0
   -1.7267   -3.4632   -0.3517 C   0  0  0  0  0  0
   -3.0268   -3.0479   -0.6263 C   0  0  0  0  0  0
   -0.2088    0.0403   -0.1751 C   0  0  0  0  0  0
   -1.0725    1.1202   -0.3409 C   0  0  0  0  0  0
   -2.3295    0.6054   -0.5894 N   0  0  0  0  0  0
   -0.7524    2.5315   -0.3380 C   0  0  0  0  0  0
   -1.8154    3.3615   -0.3403 N   0  0  0  0  0  0
    0.4161    2.9217   -0.3417 O   0  0  0  0  0  0
   -1.7557    4.8247   -0.3200 C   0  0  0  0  0  0
   -3.0611    5.4892   -0.8205 C   0  0  0  0  0  0
   -3.0253    7.0298   -0.7836 C   0  0  0  0  0  0
   -2.5958    7.5688    0.5906 C   0  0  0  0  0  0
   -1.2422    6.9807    1.0207 C   0  0  0  0  0  0
   -1.2437    5.4393    1.0107 C   0  0  0  0  0  0
   -4.3737   -1.3901   -0.9436 H   0  0  0  0  0  0
    0.3034   -2.8813    0.0407 H   0  0  0  0  0  0
   -1.5124   -4.5191   -0.2729 H   0  0  0  0  0  0
   -3.7990   -3.7919   -0.7570 H   0  0  0  0  0  0
   -3.1243    1.2020   -0.7671 H   0  0  0  0  0  0
   -2.7350    2.9586   -0.2399 H   0  0  0  0  0  0
   -1.0118    5.1077   -1.0698 H   0  0  0  0  0  0
   -3.2875    5.1592   -1.8357 H   0  0  0  0  0  0
   -3.8886    5.1601   -0.1895 H   0  0  0  0  0  0
   -2.3349    7.3931   -1.5466 H   0  0  0  0  0  0
   -4.0050    7.4296   -1.0487 H   0  0  0  0  0  0
   -2.5353    8.6574    0.5612 H   0  0  0  0  0  0
   -3.3558    7.3244    1.3346 H   0  0  0  0  0  0
   -0.4612    7.3444    0.3510 H   0  0  0  0  0  0
   -0.9797    7.3434    2.0154 H   0  0  0  0  0  0
   -1.8857    5.0990    1.8248 H   0  0  0  0  0  0
   -0.2370    5.0834    1.2344 H   0  0  0  0  0  0
    3.5818    1.5252   -0.7773 C   0  0  0  0  0  0
    3.4317   -0.0135   -0.7783 C   0  0  0  0  0  0
    4.2663   -0.5990   -1.9397 C   0  0  0  0  0  0
    3.9580   -0.5847    0.5585 C   0  0  0  0  0  0
    1.9449   -0.4048   -0.9775 C   0  0  0  0  0  0
    1.1364    0.1266    0.0704 O   0  0  0  0  0  0
    4.6269    1.8263   -0.6926 H   0  0  0  0  0  0
    3.0477    1.9811    0.0575 H   0  0  0  0  0  0
    3.1881    1.9666   -1.6941 H   0  0  0  0  0  0
    3.9357   -0.2130   -2.9052 H   0  0  0  0  0  0
    4.1884   -1.6864   -1.9811 H   0  0  0  0  0  0
    5.3244   -0.3532   -1.8377 H   0  0  0  0  0  0
    5.0124   -0.3475    0.7080 H   0  0  0  0  0  0
    3.8601   -1.6706    0.5961 H   0  0  0  0  0  0
    3.4126   -0.1800    1.4123 H   0  0  0  0  0  0
    1.5957   -0.0388   -1.9467 H   0  0  0  0  0  0
    1.8487   -1.4912   -1.0031 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 38 45  1  0  0  0
 38 46  1  0  0  0
 38 47  1  0  0  0
 39 48  1  0  0  0
 39 49  1  0  0  0
 39 50  1  0  0  0
 40 41  1  0  0  0
 40 51  1  0  0  0
 40 52  1  0  0  0
M  END
> <s_m_entry_id>
8003

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34113.0355042818

> <r_psp_Prime_Solv_GB>
-5188.57766854976

> <r_psp_Prime_Coulomb>
-26463.1057129782

> <r_psp_Prime_vdW>
-4056.21637847196

> <r_psp_Prime_Covalent>
4419.35347572924

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.10477991105

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.131906112574

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.851722253155

> <r_psp_Prime_Bond_SGB>
49970.7314419288

> <r_psp_Prime_Angle_Covalent>
2223.70581106162

> <r_psp_Prime_Angle_SGB>
-21652.1860214382

> <r_psp_Prime_Torsion_Covalent>
1727.79594241447

> <r_psp_Prime_NB14_LJ>
4241.81333394227

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25564.4556053046

> <r_psp_Prime_NB14_SGB>
-15624.1266567888

> <r_psp_Prime_NBShort_LJ>
-7883.24897062167

> <r_psp_Prime_NBShort_Lipo>
-2178.10477991105

> <r_psp_Prime_NBShort_Elec>
-53044.1533914053

> <r_psp_Prime_NBShort_SGB>
18022.5010545208

> <r_psp_Prime_NBLong_LJ>
-414.780741792547

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.59207312249

> <r_psp_Prime_NBLong_SGB>
-1164.5473296383

> <r_psp_Prime_Self_SGB>
-34740.9501571341

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
927

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE9bQ0gyXUMoW0NIM10pKFtDSDNdKVtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
36.036262

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,505957-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2344

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-7.87429208941449

> <r_i_glide_ligand_efficiency>
-0.328095503725604

> <r_i_glide_ligand_efficiency_sa>
-0.946391197533529

> <r_i_glide_ligand_efficiency_ln>
-1.88467942471644

> <r_i_glide_gscore>
-7.87429208941449

> <r_i_glide_evdw>
-37.5748405456543

> <r_i_glide_ecoul>
-1.06293916702271

> <r_i_glide_energy>
-38.637779712677

> <r_i_glide_einternal>
3.48946762084961

> <r_i_glide_emodel>
-53.8683840616607

> <i_i_glide_confnum>
90

> <i_i_glide_posenum>
307

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
505957

> <s_rge_R1_s_m_title>
505957

> <s_rge_R1_s_m_entry_id>
17912

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.963

> <s_rge_R1_s_m_smiles>
[*]OCC(C)(C)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
797

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
963

> <r_rge_R1_r_sd_MW>
88.1482

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.1075

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(C)(C)CO

> <i_rge_R1_i_sd_canvasUID>
904

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(C)(C)CO

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
95b2c9cb351ed605e63602e411c331da4763252bdea44668a66d5807

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-43.7737640821579

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.31361436695079

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.39444567008195

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0343010293935322

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.7916684100219

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
27.3595234546838

> <r_psp_MMGBSA_dG_Bind_vdW>
-44.3881494004722

> <r_psp_Lig_Strain_Energy>
8.82202334254215

> <r_psp_Lig_Strain_Coulomb>
1.57138987767607

> <r_psp_Lig_Strain_Covalent>
3.39464653819495

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.306000858841178

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.63044695068406

> <r_psp_Lig_Strain_vdW>
5.79243473619636

> <r_psp_Ligand_Energy>
25.9893005341147

> <r_psp_Ligand_Coulomb>
0.123715331763545

> <r_psp_Ligand_Covalent>
25.5525042377478

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.78847916354727

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.38541164185635

> <r_psp_Ligand_vdW>
11.486971770007

> <r_psp_Complex_Energy>
-34113.0355042818

> <r_psp_Complex_Coulomb>
-26463.1057129782

> <r_psp_Complex_Covalent>
4419.35347572924

> <r_psp_Complex_Hbond>
-550.131906112574

> <r_psp_Complex_Lipo>
-2178.10477991105

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.57766854976

> <r_psp_Complex_vdW>
-4056.21637847196

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-52.5957874246524

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.88500424466838

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0343010293933048

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.485667551176

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.9899704053696

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.1805841366731

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.82390683675658

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.73586025513487

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.4770703920089

> <r_i_glide_lipo>
-4.86248567392417

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.84412623314754

> <r_i_glide_erotb>
0.87050271999333

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1983

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   328.453

> <r_qp_dipole>
     6.613

> <r_qp_SASA>
   658.233

> <r_qp_FOSA>
   446.400

> <r_qp_FISA>
    39.863

> <r_qp_PISA>
   171.969

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1159.616

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0377151

> <r_qp_ACxDN^.5/SA>
   0.0069826

> <r_qp_glob>
   0.8109517

> <r_qp_QPpolrz>
    38.686

> <r_qp_QPlogPC16>
    10.936

> <r_qp_QPlogPoct>
    17.256

> <r_qp_QPlogPw>
     7.772

> <r_qp_QPlogPo/w>
     4.913

> <r_qp_QPlogS>
    -6.070

> <r_qp_CIQPlogS>
    -4.982

> <r_qp_QPlogHERG>
    -5.411

> <r_qp_QPPCaco>
  4148.358

> <r_qp_QPlogBB>
    -0.142

> <r_qp_QPPMDCK>
  2302.507

> <r_qp_QPlogKp>
    -1.168

> <r_qp_IP(eV)>
     8.378

> <r_qp_EA(eV)>
     0.464

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.836

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    56.241

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0189822091790161

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,506101
                    3D
 Structure written by MMmdl.
 43 46  0  0  1  0            999 V2000
   -3.3384    1.7303    0.1682 C   0  0  0  0  0  0
   -2.1919    0.9329    0.0800 C   0  0  0  0  0  0
   -2.2489   -0.4882    0.0126 C   0  0  0  0  0  0
   -3.5115   -1.1072    0.0401 C   0  0  0  0  0  0
   -4.6558   -0.3167    0.1294 C   0  0  0  0  0  0
   -4.5672    1.0710    0.1914 C   0  0  0  0  0  0
   -0.8940   -0.9708   -0.0708 C   0  0  0  0  0  0
   -0.0551    0.1519   -0.0449 C   0  0  0  0  0  0
   -0.8599    1.2705    0.0322 N   0  0  0  0  0  0
    1.3850    0.2285   -0.1903 C   0  0  0  0  0  0
    1.9453    1.3551    0.2956 N   0  0  0  0  0  0
    2.0297   -0.6825   -0.7117 O   0  0  0  0  0  0
    3.3711    1.6874    0.2566 C   0  0  0  0  0  0
    3.9379    1.9770   -1.1593 C   0  0  0  0  0  0
    5.4278    2.3720   -1.1606 C   0  0  0  0  0  0
    5.7325    3.5054   -0.1680 C   0  0  0  0  0  0
    5.2633    3.1441    1.2505 C   0  0  0  0  0  0
    3.7696    2.7659    1.2931 C   0  0  0  0  0  0
   -3.2845    2.8079    0.2165 H   0  0  0  0  0  0
   -3.6010   -2.1824   -0.0054 H   0  0  0  0  0  0
   -5.6275   -0.7882    0.1508 H   0  0  0  0  0  0
   -5.4751    1.6525    0.2590 H   0  0  0  0  0  0
   -0.4743    2.2034    0.0392 H   0  0  0  0  0  0
    1.3361    2.0747    0.6552 H   0  0  0  0  0  0
    3.8982    0.7904    0.5927 H   0  0  0  0  0  0
    3.8007    1.1131   -1.8110 H   0  0  0  0  0  0
    3.3727    2.7983   -1.6025 H   0  0  0  0  0  0
    6.0316    1.4988   -0.9081 H   0  0  0  0  0  0
    5.7308    2.6677   -2.1658 H   0  0  0  0  0  0
    6.8024    3.7173   -0.1626 H   0  0  0  0  0  0
    5.2405    4.4227   -0.4954 H   0  0  0  0  0  0
    5.8577    2.3092    1.6254 H   0  0  0  0  0  0
    5.4539    3.9780    1.9273 H   0  0  0  0  0  0
    3.1914    3.6711    1.1001 H   0  0  0  0  0  0
    3.5117    2.4347    2.3002 H   0  0  0  0  0  0
   -0.2747   -4.5754   -0.5186 C   0  0  0  0  0  0
   -1.0563   -3.4655   -0.8405 C   0  0  0  0  0  0
   -0.5218   -2.3777   -0.1615 C   0  0  0  0  0  0
    0.5443   -2.7919    0.5753 O   0  0  0  0  0  0
    0.6990   -4.1219    0.3536 C   0  0  0  0  0  0
   -0.4053   -5.5862   -0.8759 H   0  0  0  0  0  0
   -1.9134   -3.4530   -1.4973 H   0  0  0  0  0  0
    1.5183   -4.6004    0.8695 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 40  2  0  0  0
 36 37  1  0  0  0
 36 41  1  0  0  0
 37 38  2  0  0  0
 37 42  1  0  0  0
 38 39  1  0  0  0
 39 40  1  0  0  0
 40 43  1  0  0  0
M  END
> <s_m_entry_id>
7811

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34121.8925825036

> <r_psp_Prime_Solv_GB>
-5188.16295467116

> <r_psp_Prime_Coulomb>
-26471.7100286406

> <r_psp_Prime_vdW>
-4058.22932860496

> <r_psp_Prime_Covalent>
4416.33170176126

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.76571228854

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.103726072053

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.287683171324

> <r_psp_Prime_Bond_SGB>
49972.4235905012

> <r_psp_Prime_Angle_Covalent>
2223.26192171665

> <r_psp_Prime_Angle_SGB>
-21652.709617007

> <r_psp_Prime_Torsion_Covalent>
1725.78209687329

> <r_psp_Prime_NB14_LJ>
4236.28005510576

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25570.7458237337

> <r_psp_Prime_NB14_SGB>
-15627.8319434524

> <r_psp_Prime_NBShort_LJ>
-7879.81299319144

> <r_psp_Prime_NBShort_Lipo>
-2173.76571228854

> <r_psp_Prime_NBShort_Elec>
-53060.5905786199

> <r_psp_Prime_NBShort_SGB>
18025.5155191645

> <r_psp_Prime_NBLong_LJ>
-414.696390519285

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.13472624567

> <r_psp_Prime_NBLong_SGB>
-1163.2455323192

> <r_psp_Prime_Self_SGB>
-34742.3149715583

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
735

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jM1tjSF1bY0hdW2NIXW8zKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
33.447305

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,506101-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1799

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.40197256608945

> <r_i_glide_ligand_efficiency>
-0.365303155047367

> <r_i_glide_ligand_efficiency_sa>
-1.03887357918901

> <r_i_glide_ligand_efficiency_ln>
-2.03167315135556

> <r_i_glide_gscore>
-8.40197256608945

> <r_i_glide_evdw>
-41.8824157714844

> <r_i_glide_ecoul>
-1.01587092876434

> <r_i_glide_energy>
-42.8982867002487

> <r_i_glide_einternal>
1.78313052654266

> <r_i_glide_emodel>
-63.0518509805106

> <i_i_glide_confnum>
31

> <i_i_glide_posenum>
163

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
506101

> <s_rge_R1_s_m_title>
506101

> <s_rge_R1_s_m_entry_id>
17503

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.790

> <s_rge_R1_s_m_smiles>
[*]c1ccco1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
648

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
790

> <r_rge_R1_r_sd_MW>
68.074

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
5

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
13.14

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.5692

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
c1ccoc1

> <i_rge_R1_i_sd_canvasUID>
731

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
c1ccoc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
5c07efb3c5c26d88dc5ea578b5e9cc6a1e838a232cfb03ce5f61ff8c

> <i_psp_number_heavy_atoms>
23

> <r_psp_MMGBSA_dG_Bind>
-42.4249337683868

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.80768821682432

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.23346062871587

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00612098887233969

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.999152307043

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.9109679251596

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.7564008094209

> <r_psp_Lig_Strain_Energy>
2.59733622084494

> <r_psp_Lig_Strain_Coulomb>
0.012922465135965

> <r_psp_Lig_Strain_Covalent>
1.23366149682887

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0114307665259592

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.163123116722218

> <r_psp_Lig_Strain_vdW>
1.19905990868386

> <r_psp_Ligand_Energy>
15.7833919985982

> <r_psp_Ligand_Coulomb>
-7.98652648073549

> <r_psp_Ligand_Covalent>
24.6917153111357

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.24192764402172

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.5221422337293

> <r_psp_Ligand_vdW>
10.842273045949

> <r_psp_Complex_Energy>
-34121.8925825036

> <r_psp_Complex_Coulomb>
-26471.7100286406

> <r_psp_Complex_Covalent>
4416.33170176126

> <r_psp_Complex_Hbond>
-550.103726072053

> <r_psp_Complex_Lipo>
-2173.76571228854

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.16295467116

> <r_psp_Complex_vdW>
-4058.22932860496

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-45.022269989182

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.82061068199982

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00612098887211232

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.9877215405122

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.7478448084394

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.955460718109

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.84456233775595

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.76684350663392

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.2587336732268

> <r_i_glide_lipo>
-4.60319621509373

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.33047182229109

> <r_i_glide_erotb>
0.778196899184237

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1229

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   308.379

> <r_qp_dipole>
     6.247

> <r_qp_SASA>
   598.498

> <r_qp_FOSA>
   237.546

> <r_qp_FISA>
    48.419

> <r_qp_PISA>
   312.533

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1030.643

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0378657

> <r_qp_ACxDN^.5/SA>
   0.0070888

> <r_qp_glob>
   0.8244696

> <r_qp_QPpolrz>
    36.793

> <r_qp_QPlogPC16>
    10.741

> <r_qp_QPlogPoct>
    16.849

> <r_qp_QPlogPw>
     9.058

> <r_qp_QPlogPo/w>
     4.304

> <r_qp_QPlogS>
    -5.568

> <r_qp_CIQPlogS>
    -4.966

> <r_qp_QPlogHERG>
    -5.863

> <r_qp_QPPCaco>
  3441.493

> <r_qp_QPlogBB>
    -0.032

> <r_qp_QPPMDCK>
  1881.525

> <r_qp_QPlogKp>
    -1.119

> <r_qp_IP(eV)>
     8.127

> <r_qp_EA(eV)>
     0.589

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.660

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    55.320

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.0634573934178439

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,506101
                    3D
 Structure written by MMmdl.
 43 46  0  0  1  0            999 V2000
   -3.3332    1.7375    0.1743 C   0  0  0  0  0  0
   -2.1902    0.9354    0.0834 C   0  0  0  0  0  0
   -2.2521   -0.4856    0.0208 C   0  0  0  0  0  0
   -3.5176   -1.0990    0.0574 C   0  0  0  0  0  0
   -4.6587   -0.3040    0.1487 C   0  0  0  0  0  0
   -4.5646    1.0835    0.2051 C   0  0  0  0  0  0
   -0.8979   -0.9744   -0.0678 C   0  0  0  0  0  0
   -0.0560    0.1476   -0.0454 C   0  0  0  0  0  0
   -0.8577    1.2685    0.0298 N   0  0  0  0  0  0
    1.3844    0.2241   -0.1922 C   0  0  0  0  0  0
    1.9450    1.3507    0.2933 N   0  0  0  0  0  0
    2.0294   -0.6868   -0.7131 O   0  0  0  0  0  0
    3.3703    1.6843    0.2526 C   0  0  0  0  0  0
    3.9342    1.9764   -1.1641 C   0  0  0  0  0  0
    5.4231    2.3751   -1.1676 C   0  0  0  0  0  0
    5.7260    3.5094   -0.1757 C   0  0  0  0  0  0
    5.2608    3.1462    1.2438 C   0  0  0  0  0  0
    3.7683    2.7628    1.2892 C   0  0  0  0  0  0
   -3.2747    2.8151    0.2188 H   0  0  0  0  0  0
   -3.6121   -2.1740    0.0178 H   0  0  0  0  0  0
   -5.6321   -0.7716    0.1767 H   0  0  0  0  0  0
   -5.4700    1.6684    0.2750 H   0  0  0  0  0  0
   -0.4696    2.2005    0.0326 H   0  0  0  0  0  0
    1.3353    2.0714    0.6499 H   0  0  0  0  0  0
    3.8994    0.7880    0.5871 H   0  0  0  0  0  0
    3.7977    1.1127   -1.8161 H   0  0  0  0  0  0
    3.3663    2.7971   -1.6053 H   0  0  0  0  0  0
    6.0295    1.5037   -0.9151 H   0  0  0  0  0  0
    5.7246    2.6713   -2.1730 H   0  0  0  0  0  0
    6.7954    3.7248   -0.1734 H   0  0  0  0  0  0
    5.2305    4.4250   -0.5026 H   0  0  0  0  0  0
    5.8587    2.3137    1.6181 H   0  0  0  0  0  0
    5.4488    3.9810    1.9203 H   0  0  0  0  0  0
    3.1869    3.6664    1.0982 H   0  0  0  0  0  0
    3.5134    2.4299    2.2965 H   0  0  0  0  0  0
   -0.5278   -2.3859   -0.1580 C   0  0  0  0  0  0
   -1.1335   -3.3718   -0.9472 C   0  0  0  0  0  0
   -0.4643   -4.5602   -0.7102 C   0  0  0  0  0  0
    0.5259   -4.3622    0.1935 O   0  0  0  0  0  0
    0.4845   -3.0476    0.5288 C   0  0  0  0  0  0
   -1.9661   -3.2315   -1.6205 H   0  0  0  0  0  0
   -0.5751   -5.5658   -1.0884 H   0  0  0  0  0  0
    1.2192   -2.7228    1.2509 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 40  2  0  0  0
 36 37  1  0  0  0
 37 38  2  0  0  0
 37 41  1  0  0  0
 38 39  1  0  0  0
 38 42  1  0  0  0
 39 40  1  0  0  0
 40 43  1  0  0  0
M  END
> <s_m_entry_id>
7757

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34120.7346653419

> <r_psp_Prime_Solv_GB>
-5188.79264731579

> <r_psp_Prime_Coulomb>
-26471.6154096224

> <r_psp_Prime_vdW>
-4058.40949702863

> <r_psp_Prime_Covalent>
4418.10567575904

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.66963013567

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.100623010898

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.661896040172

> <r_psp_Prime_Bond_SGB>
49970.2756819674

> <r_psp_Prime_Angle_Covalent>
2224.41433316378

> <r_psp_Prime_Angle_SGB>
-21651.293996961

> <r_psp_Prime_Torsion_Covalent>
1726.02944655509

> <r_psp_Prime_NB14_LJ>
4236.24794909357

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25562.1018436363

> <r_psp_Prime_NB14_SGB>
-15625.3458510961

> <r_psp_Prime_NBShort_LJ>
-7880.09028561426

> <r_psp_Prime_NBShort_Lipo>
-2173.66963013567

> <r_psp_Prime_NBShort_Elec>
-53052.8694782505

> <r_psp_Prime_NBShort_SGB>
18023.7376896952

> <r_psp_Prime_NBLong_LJ>
-414.567160507934

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.15222499179

> <r_psp_Prime_NBLong_SGB>
-1164.73223031241

> <r_psp_Prime_Self_SGB>
-34741.4339406088

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
681

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jM1tjSF1bY0hdb1tjSF0zKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.14171

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,506101-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1798

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.76489842316929

> <r_i_glide_ligand_efficiency>
-0.381082540137795

> <r_i_glide_ligand_efficiency_sa>
-1.08374805136314

> <r_i_glide_ligand_efficiency_ln>
-2.11943191442719

> <r_i_glide_gscore>
-8.76489842316929

> <r_i_glide_evdw>
-41.9036483764648

> <r_i_glide_ecoul>
-1.11139023303986

> <r_i_glide_energy>
-43.0150386095047

> <r_i_glide_einternal>
2.02619647979736

> <r_i_glide_emodel>
-65.0510743710198

> <i_i_glide_confnum>
37

> <i_i_glide_posenum>
316

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
506101

> <s_rge_R1_s_m_title>
506101

> <s_rge_R1_s_m_entry_id>
17502

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.790

> <s_rge_R1_s_m_smiles>
[*]c1ccoc1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
648

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
790

> <r_rge_R1_r_sd_MW>
68.074

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
5

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
13.14

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.5692

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
c1ccoc1

> <i_rge_R1_i_sd_canvasUID>
731

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
c1ccoc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
6fcb4bf4e212973523abb0b409c0e904e86a1aebe346e61e6438ed12

> <i_psp_number_heavy_atoms>
23

> <r_psp_MMGBSA_dG_Bind>
-43.6613651830121

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.37940457786681

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.81377218801208

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00301792771745113

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.8909374839204

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
27.5941325351278

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.7959099165541

> <r_psp_Lig_Strain_Energy>
3.05584510993438

> <r_psp_Lig_Strain_Coulomb>
-0.23032386876805

> <r_psp_Lig_Strain_Covalent>
1.813973056125

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.00800877253431476

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.145860813726188

> <r_psp_Lig_Strain_vdW>
1.31832633631695

> <r_psp_Ligand_Energy>
18.1777405748937

> <r_psp_Ligand_Coulomb>
-7.32019110154206

> <r_psp_Ligand_Covalent>
25.8853777496198

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.25406031427027

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.83499948832741

> <r_psp_Ligand_vdW>
10.7016137294137

> <r_psp_Complex_Energy>
-34120.7346653419

> <r_psp_Complex_Coulomb>
-26471.6154096224

> <r_psp_Complex_Covalent>
4418.10567575904

> <r_psp_Complex_Hbond>
-550.100623010898

> <r_psp_Complex_Lipo>
-2173.66963013567

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.79264731579

> <r_psp_Complex_vdW>
-4058.40949702863

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-46.7172102928962

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.14908070913953

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00301792771722376

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.8989462564496

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
27.4482717214032

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-47.1142362528758

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.89832022534835

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.84748033802253

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.5577140006234

> <r_i_glide_lipo>
-4.89724277512778

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.38396159344653

> <r_i_glide_erotb>
0.778196899184237

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
612

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   308.379

> <r_qp_dipole>
     6.473

> <r_qp_SASA>
   580.846

> <r_qp_FOSA>
   237.421

> <r_qp_FISA>
    46.290

> <r_qp_PISA>
   297.135

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1012.117

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0414024

> <r_qp_ACxDN^.5/SA>
   0.0073042

> <r_qp_glob>
   0.8393142

> <r_qp_QPpolrz>
    35.904

> <r_qp_QPlogPC16>
    10.467

> <r_qp_QPlogPoct>
    16.599

> <r_qp_QPlogPw>
     8.896

> <r_qp_QPlogPo/w>
     4.189

> <r_qp_QPlogS>
    -5.255

> <r_qp_CIQPlogS>
    -4.966

> <r_qp_QPlogHERG>
    -5.549

> <r_qp_QPPCaco>
  3605.225

> <r_qp_QPlogBB>
     0.005

> <r_qp_QPPMDCK>
  1978.463

> <r_qp_QPlogKp>
    -1.134

> <r_qp_IP(eV)>
     8.194

> <r_qp_EA(eV)>
     0.462

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.616

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    56.365

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.126019491173916

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,511198
                    3D
 Structure written by MMmdl.
 45 48  0  0  1  0            999 V2000
   -3.3294    1.7431    0.1317 C   0  0  0  0  0  0
   -2.1892    0.9356    0.0543 C   0  0  0  0  0  0
   -2.2539   -0.4872    0.0242 C   0  0  0  0  0  0
   -3.5228   -1.0941    0.0862 C   0  0  0  0  0  0
   -4.6608   -0.2936    0.1651 C   0  0  0  0  0  0
   -4.5624    1.0942    0.1859 C   0  0  0  0  0  0
   -0.8958   -0.9781   -0.0539 C   0  0  0  0  0  0
   -0.0547    0.1464   -0.0693 C   0  0  0  0  0  0
   -0.8572    1.2672   -0.0125 N   0  0  0  0  0  0
    1.3807    0.2308   -0.2483 C   0  0  0  0  0  0
    1.9497    1.3347    0.2771 N   0  0  0  0  0  0
    2.0123   -0.6552   -0.8255 O   0  0  0  0  0  0
    3.3737    1.6722    0.2281 C   0  0  0  0  0  0
    3.9186    2.0223   -1.1830 C   0  0  0  0  0  0
    5.4062    2.4271   -1.1897 C   0  0  0  0  0  0
    5.7208    3.5181   -0.1534 C   0  0  0  0  0  0
    5.2769    3.0917    1.2548 C   0  0  0  0  0  0
    3.7852    2.7070    1.3034 C   0  0  0  0  0  0
   -3.2676    2.8213    0.1505 H   0  0  0  0  0  0
   -3.6251   -2.1689    0.0802 H   0  0  0  0  0  0
   -5.6353   -0.7573    0.2133 H   0  0  0  0  0  0
   -5.4653    1.6840    0.2482 H   0  0  0  0  0  0
   -0.4697    2.1992   -0.0368 H   0  0  0  0  0  0
    1.3467    2.0345    0.6833 H   0  0  0  0  0  0
    3.9079    0.7634    0.5179 H   0  0  0  0  0  0
    3.7769    1.1844   -1.8669 H   0  0  0  0  0  0
    3.3427    2.8577   -1.5846 H   0  0  0  0  0  0
    6.0194    1.5480   -0.9847 H   0  0  0  0  0  0
    5.6922    2.7689   -2.1853 H   0  0  0  0  0  0
    6.7893    3.7368   -0.1560 H   0  0  0  0  0  0
    5.2181    4.4457   -0.4319 H   0  0  0  0  0  0
    5.8797    2.2432    1.5824 H   0  0  0  0  0  0
    5.4752    3.8950    1.9655 H   0  0  0  0  0  0
    3.2022    3.6179    1.1572 H   0  0  0  0  0  0
    3.5424    2.3331    2.2993 H   0  0  0  0  0  0
   -1.4032   -5.5656   -1.6649 O   0  0  0  0  0  0
   -0.8673   -4.6910   -0.9880 C   0  0  0  0  0  0
   -1.2096   -3.2563   -0.9226 C   0  0  0  0  0  0
   -0.5226   -2.3956   -0.1278 C   0  0  0  0  0  0
    0.5672   -2.9045    0.6972 C   0  0  0  0  0  0
    0.8672   -4.2142    0.6288 C   0  0  0  0  0  0
    0.1886   -5.0805   -0.1778 O   0  0  0  0  0  0
   -2.0200   -2.8856   -1.5331 H   0  0  0  0  0  0
    1.1242   -2.2525    1.3539 H   0  0  0  0  0  0
    1.6530   -4.6916    1.1954 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  2  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 43  1  0  0  0
 39 40  1  0  0  0
 40 41  2  0  0  0
 40 44  1  0  0  0
 41 42  1  0  0  0
 41 45  1  0  0  0
M  END
> <s_m_entry_id>
7379

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34134.160267916

> <r_psp_Prime_Solv_GB>
-5193.1135975506

> <r_psp_Prime_Coulomb>
-26496.8118835101

> <r_psp_Prime_vdW>
-4048.0425573202

> <r_psp_Prime_Covalent>
4423.85089025098

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.68834378469

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.102242013793

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.5780434762

> <r_psp_Prime_Bond_SGB>
49980.7491729391

> <r_psp_Prime_Angle_Covalent>
2225.06783968641

> <r_psp_Prime_Angle_SGB>
-21665.1497505196

> <r_psp_Prime_Torsion_Covalent>
1730.20500708837

> <r_psp_Prime_NB14_LJ>
4247.46391636173

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25515.5923774335

> <r_psp_Prime_NB14_SGB>
-15611.8354404117

> <r_psp_Prime_NBShort_LJ>
-7880.90962024985

> <r_psp_Prime_NBShort_Lipo>
-2173.68834378469

> <r_psp_Prime_NBShort_Elec>
-53034.4409357765

> <r_psp_Prime_NBShort_SGB>
18018.2655221563

> <r_psp_Prime_NBLong_LJ>
-414.596853432081

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1022.03667483292

> <r_psp_Prime_NBLong_SGB>
-1169.59364571326

> <r_psp_Prime_Self_SGB>
-34745.5494560014

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
303

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKFtjSF1jMz1PKVtjSF1bY0hdbzMpYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
47.043612

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,511198-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
905

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.85128468310541

> <r_i_glide_ligand_efficiency>
-0.354051387324216

> <r_i_glide_ligand_efficiency_sa>
-1.0352525356641

> <r_i_glide_ligand_efficiency_ln>
-2.09801972149344

> <r_i_glide_gscore>
-8.85128468310541

> <r_i_glide_evdw>
-44.3178977966309

> <r_i_glide_ecoul>
-1.03519129753113

> <r_i_glide_energy>
-45.353089094162

> <r_i_glide_einternal>
2.16717195510864

> <r_i_glide_emodel>
-65.9490074932529

> <i_i_glide_confnum>
47

> <i_i_glide_posenum>
54

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
511198

> <s_rge_R1_s_m_title>
511198

> <s_rge_R1_s_m_entry_id>
16662

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.371

> <s_rge_R1_s_m_smiles>
[*]c1cc(=O)occ1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
277

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
371

> <r_rge_R1_r_sd_MW>
96.0841

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
30.21

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.6746

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
O=c1cccco1

> <i_rge_R1_i_sd_canvasUID>
316

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
O=c1cccco1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
3f0a3641f502a10f9974f05981d4c66e7d6177dc4479e353931ed399

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-43.5911574142665

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.04579398656642

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.97423546995833

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0046369306115821

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.7388591032031

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
25.7653523982253

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.5414552619804

> <r_psp_Lig_Strain_Energy>
5.78671409967973

> <r_psp_Lig_Strain_Coulomb>
-1.11875635796583

> <r_psp_Lig_Strain_Covalent>
2.97443633807179

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.00142647801296358

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.757967184733786

> <r_psp_Lig_Strain_vdW>
3.171640456827

> <r_psp_Ligand_Energy>
4.68193023207675

> <r_psp_Ligand_Coulomb>
-32.8502755805549

> <r_psp_Ligand_Covalent>
30.4701289596128

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.42485234401135

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.3271695862399

> <r_psp_Ligand_vdW>
20.8140987832701

> <r_psp_Complex_Energy>
-34134.160267916

> <r_psp_Complex_Coulomb>
-26496.8118835101

> <r_psp_Complex_Covalent>
4423.85089025098

> <r_psp_Complex_Hbond>
-550.102242013793

> <r_psp_Complex_Lipo>
-2173.68834378469

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5193.1135975506

> <r_psp_Complex_vdW>
-4048.0425573202

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.3778715138906

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.92703762864403

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00463693061135473

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.7402855812111

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
25.0073852134938

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.7130957188119

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.74364629657066

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.61546944485599

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.3324106287552

> <r_i_glide_lipo>
-4.8969874893052

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.25073080937025

> <r_i_glide_erotb>
0.667607200031255

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
493

> <i_qp_#stars>
2

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   336.390

> <r_qp_dipole>
    12.653

> <r_qp_SASA>
   618.712

> <r_qp_FOSA>
   237.107

> <r_qp_FISA>
   116.237

> <r_qp_PISA>
   265.368

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1078.917

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.1483848

> <r_qp_ACxDN^.5/SA>
   0.0114287

> <r_qp_glob>
   0.8222462

> <r_qp_QPpolrz>
    38.274

> <r_qp_QPlogPC16>
    11.356

> <r_qp_QPlogPoct>
    20.227

> <r_qp_QPlogPw>
    11.217

> <r_qp_QPlogPo/w>
     3.312

> <r_qp_QPlogS>
    -5.337

> <r_qp_CIQPlogS>
    -4.871

> <r_qp_QPlogHERG>
    -5.674

> <r_qp_QPPCaco>
   782.752

> <r_qp_QPlogBB>
    -0.703

> <r_qp_QPPMDCK>
   379.638

> <r_qp_QPlogKp>
    -2.535

> <r_qp_IP(eV)>
     8.646

> <r_qp_EA(eV)>
     0.915

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.454

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    87.696

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00451357834526422

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,511198
                    3D
 Structure written by MMmdl.
 45 48  0  0  1  0            999 V2000
   -3.3394    1.7325    0.2234 C   0  0  0  0  0  0
   -2.1957    0.9329    0.1198 C   0  0  0  0  0  0
   -2.2566   -0.4886    0.0621 C   0  0  0  0  0  0
   -3.5193   -1.1054    0.1235 C   0  0  0  0  0  0
   -4.6603   -0.3126    0.2311 C   0  0  0  0  0  0
   -4.5685    1.0755    0.2783 C   0  0  0  0  0  0
   -0.9008   -0.9696   -0.0518 C   0  0  0  0  0  0
   -0.0583    0.1510   -0.0270 C   0  0  0  0  0  0
   -0.8637    1.2694    0.0508 N   0  0  0  0  0  0
    1.3825    0.2238   -0.1714 C   0  0  0  0  0  0
    1.9410    1.3651    0.2809 N   0  0  0  0  0  0
    2.0293   -0.7062   -0.6554 O   0  0  0  0  0  0
    3.3676    1.6942    0.2472 C   0  0  0  0  0  0
    3.9567    1.9198   -1.1713 C   0  0  0  0  0  0
    5.4460    2.3173   -1.1673 C   0  0  0  0  0  0
    5.7349    3.4945   -0.2222 C   0  0  0  0  0  0
    5.2446    3.1962    1.2038 C   0  0  0  0  0  0
    3.7505    2.8185    1.2400 C   0  0  0  0  0  0
   -3.2829    2.8104    0.2618 H   0  0  0  0  0  0
   -3.6110   -2.1808    0.0860 H   0  0  0  0  0  0
   -5.6318   -0.7827    0.2776 H   0  0  0  0  0  0
   -5.4741    1.6589    0.3601 H   0  0  0  0  0  0
   -0.4783    2.2025    0.0510 H   0  0  0  0  0  0
    1.3292    2.1000    0.6035 H   0  0  0  0  0  0
    3.8885    0.8131    0.6311 H   0  0  0  0  0  0
    3.8317    1.0261   -1.7839 H   0  0  0  0  0  0
    3.3974    2.7186   -1.6609 H   0  0  0  0  0  0
    6.0471    1.4576   -0.8669 H   0  0  0  0  0  0
    5.7641    2.5685   -2.1799 H   0  0  0  0  0  0
    6.8044    3.7080   -0.2108 H   0  0  0  0  0  0
    5.2473    4.3953   -0.5982 H   0  0  0  0  0  0
    5.8334    2.3799    1.6253 H   0  0  0  0  0  0
    5.4237    4.0599    1.8452 H   0  0  0  0  0  0
    3.1752    3.7135    0.9970 H   0  0  0  0  0  0
    3.4765    2.5329    2.2569 H   0  0  0  0  0  0
   -1.8081   -2.8793   -2.1752 O   0  0  0  0  0  0
   -1.0516   -3.2125   -1.2636 C   0  0  0  0  0  0
   -0.5284   -2.3836   -0.1425 C   0  0  0  0  0  0
    0.3193   -2.9435    0.7554 C   0  0  0  0  0  0
    0.7214   -4.3333    0.6703 C   0  0  0  0  0  0
    0.2266   -5.0594   -0.3466 C   0  0  0  0  0  0
   -0.6222   -4.5343   -1.2770 O   0  0  0  0  0  0
    0.7165   -2.3422    1.5609 H   0  0  0  0  0  0
    1.3932   -4.7678    1.3957 H   0  0  0  0  0  0
    0.4499   -6.1019   -0.5198 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  2  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 39 43  1  0  0  0
 40 41  2  0  0  0
 40 44  1  0  0  0
 41 42  1  0  0  0
 41 45  1  0  0  0
M  END
> <s_m_entry_id>
7486

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34106.0438728245

> <r_psp_Prime_Solv_GB>
-5190.60928102012

> <r_psp_Prime_Coulomb>
-26465.1542248955

> <r_psp_Prime_vdW>
-4053.24960021339

> <r_psp_Prime_Covalent>
4422.57897458181

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.24556802186

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.111639267904

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.831673103407

> <r_psp_Prime_Bond_SGB>
49981.2609632933

> <r_psp_Prime_Angle_Covalent>
2223.99329778092

> <r_psp_Prime_Angle_SGB>
-21652.2516493478

> <r_psp_Prime_Torsion_Covalent>
1729.75400369748

> <r_psp_Prime_NB14_LJ>
4247.52671281914

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25597.4603929965

> <r_psp_Prime_NB14_SGB>
-15638.020113232

> <r_psp_Prime_NBShort_LJ>
-7886.08940183718

> <r_psp_Prime_NBShort_Lipo>
-2173.24556802186

> <r_psp_Prime_NBShort_Elec>
-53081.7238895097

> <r_psp_Prime_NBShort_SGB>
18032.3151293935

> <r_psp_Prime_NBLong_LJ>
-414.686911195345

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.10927161773

> <r_psp_Prime_NBLong_SGB>
-1166.20762729722

> <r_psp_Prime_Self_SGB>
-34747.7059838298

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
410

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKGMzPU8pW2NIXVtjSF1bY0hdbzMpYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
46.555357

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,511198-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
904

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.4339772600927

> <r_i_glide_ligand_efficiency>
-0.337359090403708

> <r_i_glide_ligand_efficiency_sa>
-0.986443963429386

> <r_i_glide_ligand_efficiency_ln>
-1.99910535654511

> <r_i_glide_gscore>
-8.4339772600927

> <r_i_glide_evdw>
-42.5802230834961

> <r_i_glide_ecoul>
-1.28945827484131

> <r_i_glide_energy>
-43.8696813583374

> <r_i_glide_einternal>
3.88026714324951

> <r_i_glide_emodel>
-62.3106027596959

> <i_i_glide_confnum>
26

> <i_i_glide_posenum>
355

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
511198

> <s_rge_R1_s_m_title>
511198

> <s_rge_R1_s_m_entry_id>
16661

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.371

> <s_rge_R1_s_m_smiles>
[*]c1c(=O)occc1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
277

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
371

> <r_rge_R1_r_sd_MW>
96.0841

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
30.21

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.6746

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
O=c1cccco1

> <i_rge_R1_i_sd_canvasUID>
316

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
O=c1cccco1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
bf4cfff4d7b7e742843182b8ce2f64b46507a86d8eb980166066211c

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-43.7626457060833

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.09553868599687

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.1719672826066

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0140341847230729

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.7722032045622

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.2073966123071

> <r_psp_MMGBSA_dG_Bind_vdW>
-50.2602335256374

> <r_psp_Lig_Strain_Energy>
7.43330830113285

> <r_psp_Lig_Strain_Coulomb>
1.0576869418011

> <r_psp_Lig_Strain_Covalent>
5.17216815072035

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.344120387205356

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.232686644406613

> <r_psp_Lig_Strain_vdW>
1.09201946581265

> <r_psp_Ligand_Energy>
32.9698136153999

> <r_psp_Ligand_Coulomb>
-0.142872266477198

> <r_psp_Ligand_Covalent>
27.0004814777908

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.94873247981619

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.2648972698329

> <r_psp_Ligand_vdW>
20.3258341537355

> <r_psp_Complex_Energy>
-34106.0438728245

> <r_psp_Complex_Coulomb>
-26465.1542248955

> <r_psp_Complex_Covalent>
4422.57897458181

> <r_psp_Complex_Hbond>
-550.111639267904

> <r_psp_Complex_Lipo>
-2173.24556802186

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.60928102012

> <r_psp_Complex_vdW>
-4053.24960021339

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-51.1959540071693

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-7.15322562784058

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0140341847228456

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.1163235917625

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.4400832567162

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-51.3522529914549

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.75050582824333

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.625758742365

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.3730584930052

> <r_i_glide_lipo>
-4.74868566613018

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.03046889859277

> <r_i_glide_erotb>
0.667607200031255

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1182

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   336.390

> <r_qp_dipole>
     8.514

> <r_qp_SASA>
   622.394

> <r_qp_FOSA>
   239.842

> <r_qp_FISA>
    94.275

> <r_qp_PISA>
   288.277

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1082.795

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0669511

> <r_qp_ACxDN^.5/SA>
   0.0113611

> <r_qp_glob>
   0.8193391

> <r_qp_QPpolrz>
    38.648

> <r_qp_QPlogPC16>
    11.398

> <r_qp_QPlogPoct>
    19.159

> <r_qp_QPlogPw>
    11.232

> <r_qp_QPlogPo/w>
     3.514

> <r_qp_QPlogS>
    -5.400

> <r_qp_CIQPlogS>
    -4.871

> <r_qp_QPlogHERG>
    -5.830

> <r_qp_QPPCaco>
  1264.414

> <r_qp_QPlogBB>
    -0.493

> <r_qp_QPPMDCK>
   637.500

> <r_qp_QPlogKp>
    -2.049

> <r_qp_IP(eV)>
     8.361

> <r_qp_EA(eV)>
     0.651

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.462

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    84.616

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0119388978963213

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,513823
                    3D
 Structure written by MMmdl.
 49 52  0  0  1  0            999 V2000
   -3.2755   -1.7152   -0.1448 C   0  0  0  0  0  0
   -2.2239   -0.7954   -0.0627 C   0  0  0  0  0  0
   -0.8577   -1.1944   -0.0154 C   0  0  0  0  0  0
   -0.5623   -2.5688   -0.0571 C   0  0  0  0  0  0
   -1.6066   -3.4877   -0.1412 C   0  0  0  0  0  0
   -2.9327   -3.0666   -0.1835 C   0  0  0  0  0  0
   -0.0610    0.0030    0.0677 C   0  0  0  0  0  0
   -0.9483    1.0885    0.0564 C   0  0  0  0  0  0
   -2.2292    0.5785   -0.0056 N   0  0  0  0  0  0
   -0.6729    2.5042    0.2010 C   0  0  0  0  0  0
   -1.6258    3.3208   -0.2929 N   0  0  0  0  0  0
    0.3675    2.9087    0.7221 O   0  0  0  0  0  0
   -1.5937    4.7849   -0.2688 C   0  0  0  0  0  0
   -2.5336    5.4277   -1.3171 C   0  0  0  0  0  0
   -2.5281    6.9691   -1.2921 C   0  0  0  0  0  0
   -2.7679    7.5292    0.1190 C   0  0  0  0  0  0
   -1.7517    6.9626    1.1234 C   0  0  0  0  0  0
   -1.7413    5.4211    1.1393 C   0  0  0  0  0  0
   -4.3089   -1.4025   -0.1776 H   0  0  0  0  0  0
    0.4593   -2.9167   -0.0271 H   0  0  0  0  0  0
   -1.3839   -4.5442   -0.1744 H   0  0  0  0  0  0
   -3.7166   -3.8073   -0.2482 H   0  0  0  0  0  0
   -3.0413    1.1782    0.0023 H   0  0  0  0  0  0
   -2.4770    2.9069   -0.6431 H   0  0  0  0  0  0
   -0.5923    5.0694   -0.6029 H   0  0  0  0  0  0
   -2.2723    5.0835   -2.3190 H   0  0  0  0  0  0
   -3.5551    5.0952   -1.1253 H   0  0  0  0  0  0
   -1.5702    7.3326   -1.6674 H   0  0  0  0  0  0
   -3.2860    7.3529   -1.9760 H   0  0  0  0  0  0
   -2.7058    8.6180    0.1016 H   0  0  0  0  0  0
   -3.7806    7.2858    0.4442 H   0  0  0  0  0  0
   -0.7543    7.3270    0.8723 H   0  0  0  0  0  0
   -1.9681    7.3415    2.1231 H   0  0  0  0  0  0
   -2.6804    5.0834    1.5805 H   0  0  0  0  0  0
   -0.9427    5.0799    1.7991 H   0  0  0  0  0  0
    4.3908    1.4809   -2.5168 N   0  3  0  0  0  0
    4.2874    1.8389   -1.0311 C   0  0  0  0  0  0
    3.3778    0.8383   -0.3563 C   0  0  0  0  0  0
    3.5890   -0.2533    0.4721 C   0  0  0  0  0  0
    2.3323   -0.7739    0.7810 C   0  0  0  0  0  0
    1.3946    0.0257    0.1439 C   0  0  0  0  0  0
    2.0423    0.9944   -0.5566 O   0  0  0  0  0  0
    5.0040    2.1287   -2.9906 H   0  0  0  0  0  0
    5.3175    1.8060   -0.6750 H   0  0  0  0  0  0
    3.9246    2.8670   -1.0013 H   0  0  0  0  0  0
    4.5424   -0.6280    0.8142 H   0  0  0  0  0  0
    2.1266   -1.6304    1.4059 H   0  0  0  0  0  0
    3.4773    1.5245   -2.9459 H   0  0  0  0  0  0
    4.7578    0.5462   -2.6244 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 48  1  0  0  0
 36 49  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 42  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 40 41  2  0  0  0
 40 47  1  0  0  0
 41 42  1  0  0  0
M  CHG  1  36   1
M  END
> <s_m_entry_id>
7292

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34134.0099928923

> <r_psp_Prime_Solv_GB>
-5250.95125505862

> <r_psp_Prime_Coulomb>
-26427.956053332

> <r_psp_Prime_vdW>
-4049.39385792184

> <r_psp_Prime_Covalent>
4422.0043231196

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2180.81378574822

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.646829423542

> <r_psp_Prime_Packing>
-55.8446429673737

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.176648389177

> <r_psp_Prime_Bond_SGB>
49973.4397848436

> <r_psp_Prime_Angle_Covalent>
2227.24379972415

> <r_psp_Prime_Angle_SGB>
-21659.5750025885

> <r_psp_Prime_Torsion_Covalent>
1727.58387500628

> <r_psp_Prime_NB14_LJ>
4238.17381408755

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25582.2349561427

> <r_psp_Prime_NB14_SGB>
-15625.1384269258

> <r_psp_Prime_NBShort_LJ>
-7872.46834414627

> <r_psp_Prime_NBShort_Lipo>
-2180.81378574822

> <r_psp_Prime_NBShort_Elec>
-53071.5464309687

> <r_psp_Prime_NBShort_SGB>
18017.06701578

> <r_psp_Prime_NBLong_LJ>
-415.099327863124

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1061.35542149405

> <r_psp_Prime_NBLong_SGB>
-1215.8915277743

> <r_psp_Prime_Self_SGB>
-34740.8530983936

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
216

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W05IMl1bQ0gyXWMxW2NIXVtjSF1jKG8xKS1jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0011

> <r_epik_Ionization_Penalty_Charging>
  0.0011

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.00108243643225027

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
32.103408

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,513823-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
911

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-9.90216666454111

> <r_i_glide_ligand_efficiency>
-0.396086666581644

> <r_i_glide_ligand_efficiency_sa>
-1.15816443771167

> <r_i_glide_ligand_efficiency_ln>
-2.34711024348541

> <r_i_glide_gscore>
-9.90216666454111

> <r_i_glide_evdw>
-38.6089706420898

> <r_i_glide_ecoul>
-4.48286104202271

> <r_i_glide_energy>
-43.0918316841125

> <r_i_glide_einternal>
2.5706353187561

> <r_i_glide_emodel>
-65.9863449687421

> <i_i_glide_confnum>
28

> <i_i_glide_posenum>
154

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
513823

> <s_rge_R1_s_m_title>
513823

> <s_rge_R1_s_m_entry_id>
16670

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.374

> <s_rge_R1_s_m_smiles>
[*]c1ccc(o1)CN

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
279

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
374

> <r_rge_R1_r_sd_MW>
97.1152

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
39.16

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.1098

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NCc1ccco1

> <i_rge_R1_i_sd_canvasUID>
319

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NCc1ccco1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
a52c7cde598d98b376127ef7e3ef525a837998fed804e415c1c0b5d9

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-41.8350535826685

> <r_psp_MMGBSA_dG_Bind_Coulomb>
35.9729506257099

> <r_psp_MMGBSA_dG_Bind_Covalent>
8.93313866641438

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.549224340360752

> <r_psp_MMGBSA_dG_Bind_Lipo>
-28.5838426106288

> <r_psp_MMGBSA_dG_Bind_Packing>
-5.4016474848595e-007

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-21.0160624784694

> <r_psp_MMGBSA_dG_Bind_vdW>
-36.592012905081

> <r_psp_Lig_Strain_Energy>
10.4129272505474

> <r_psp_Lig_Strain_Coulomb>
-0.807196354243636

> <r_psp_Lig_Strain_Covalent>
8.93333953452699

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.104497662804146

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.222800680135151

> <r_psp_Lig_Strain_vdW>
2.16848105293307

> <r_psp_Ligand_Energy>
3.07610142415709

> <r_psp_Ligand_Coulomb>
-5.01319001467517

> <r_psp_Ligand_Covalent>
22.6646586317756

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.70531080010838

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-23.3834122175631

> <r_psp_Ligand_vdW>
10.5133558247282

> <r_psp_Complex_Energy>
-34134.0099928923

> <r_psp_Complex_Coulomb>
-26427.956053332

> <r_psp_Complex_Covalent>
4422.0043231196

> <r_psp_Complex_Hbond>
-550.646829423542

> <r_psp_Complex_Lipo>
-2180.81378574822

> <r_psp_Complex_Packing>
-55.8446429673737

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5250.95125505862

> <r_psp_Complex_vdW>
-4049.39385792184

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-52.2479808331627

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
36.780146979916

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.549224340360524

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-28.4793449478198

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-5.40164798223941e-007

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-21.2388631586027

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-38.7604939580187

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.67340214330674

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.51010321496011

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.91616139448129

> <r_i_glide_lipo>
-5.74358257018937

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.21620489612608

> <r_i_glide_erotb>
0.660498490182242

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
9

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   337.421

> <r_qp_dipole>
     7.254

> <r_qp_SASA>
   654.101

> <r_qp_FOSA>
   287.985

> <r_qp_FISA>
   109.306

> <r_qp_PISA>
   256.810

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1131.326

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0465107

> <r_qp_ACxDN^.5/SA>
   0.0122305

> <r_qp_glob>
   0.8027471

> <r_qp_QPpolrz>
    39.006

> <r_qp_QPlogPC16>
    12.209

> <r_qp_QPlogPoct>
    21.276

> <r_qp_QPlogPw>
    12.700

> <r_qp_QPlogPo/w>
     3.088

> <r_qp_QPlogS>
    -4.263

> <r_qp_CIQPlogS>
    -3.903

> <r_qp_QPlogHERG>
    -6.675

> <r_qp_QPPCaco>
   227.119

> <r_qp_QPlogBB>
    -0.410

> <r_qp_QPPMDCK>
   110.260

> <r_qp_QPlogKp>
    -4.308

> <r_qp_IP(eV)>
     8.181

> <r_qp_EA(eV)>
     0.680

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.453

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    87.199

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    82.441

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000905303225796632

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,513823
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
   -3.5851    1.6288    0.3120 C   0  0  0  0  0  0
   -2.4699    0.7868    0.2423 C   0  0  0  0  0  0
   -1.1309    1.2760    0.1810 C   0  0  0  0  0  0
   -0.9454    2.6737    0.1898 C   0  0  0  0  0  0
   -2.0535    3.5154    0.2575 C   0  0  0  0  0  0
   -3.3438    3.0011    0.3176 C   0  0  0  0  0  0
   -0.2613    0.1157    0.1233 C   0  0  0  0  0  0
   -1.0836   -1.0174    0.1392 C   0  0  0  0  0  0
   -2.3904   -0.5844    0.2200 N   0  0  0  0  0  0
   -0.7049   -2.4208    0.1132 C   0  0  0  0  0  0
   -1.7314   -3.2935    0.0408 N   0  0  0  0  0  0
    0.4771   -2.7679    0.1444 O   0  0  0  0  0  0
   -1.6193   -4.7536    0.0300 C   0  0  0  0  0  0
   -1.1339   -5.3817    1.3643 C   0  0  0  0  0  0
   -1.0852   -6.9223    1.3431 C   0  0  0  0  0  0
   -2.4042   -7.5416    0.8545 C   0  0  0  0  0  0
   -2.8000   -6.9894   -0.5242 C   0  0  0  0  0  0
   -2.8812   -5.4501   -0.5353 C   0  0  0  0  0  0
   -4.5924    1.2422    0.3592 H   0  0  0  0  0  0
    0.0367    3.1141    0.1420 H   0  0  0  0  0  0
   -1.9080    4.5857    0.2636 H   0  0  0  0  0  0
   -4.1797    3.6834    0.3698 H   0  0  0  0  0  0
   -3.1643   -1.2312    0.2560 H   0  0  0  0  0  0
   -2.6710   -2.9280    0.0828 H   0  0  0  0  0  0
   -0.8374   -4.9931   -0.6955 H   0  0  0  0  0  0
   -0.1473   -5.0002    1.6306 H   0  0  0  0  0  0
   -1.8143   -5.0798    2.1620 H   0  0  0  0  0  0
   -0.2713   -7.2480    0.6933 H   0  0  0  0  0  0
   -0.8457   -7.2987    2.3384 H   0  0  0  0  0  0
   -2.3108   -8.6272    0.8074 H   0  0  0  0  0  0
   -3.1968   -7.3340    1.5750 H   0  0  0  0  0  0
   -2.0721   -7.3183   -1.2675 H   0  0  0  0  0  0
   -3.7573   -7.4122   -0.8313 H   0  0  0  0  0  0
   -3.7433   -5.1598    0.0675 H   0  0  0  0  0  0
   -3.0766   -5.1081   -1.5530 H   0  0  0  0  0  0
    1.1172    0.1443    0.0620 N   0  0  0  0  0  0
    2.0158    1.2828   -0.0607 C   0  0  0  0  0  0
    1.9928    1.9402   -1.4268 C   0  0  0  0  0  0
    1.3989    1.6425   -2.6487 C   0  0  0  0  0  0
    1.7646    2.6519   -3.5393 C   0  0  0  0  0  0
    2.5722    3.5208   -2.8272 C   0  0  0  0  0  0
    2.7130    3.0869   -1.5487 O   0  0  0  0  0  0
    1.6128   -0.7308   -0.0369 H   0  0  0  0  0  0
    1.7870    1.9994    0.7274 H   0  0  0  0  0  0
    3.0201    0.9176    0.1538 H   0  0  0  0  0  0
    0.7696    0.7916   -2.8645 H   0  0  0  0  0  0
    1.4768    2.7377   -4.5765 H   0  0  0  0  0  0
    3.0884    4.4346   -3.0818 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 42  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 40 41  2  0  0  0
 40 47  1  0  0  0
 41 42  1  0  0  0
 41 48  1  0  0  0
M  END
> <s_m_entry_id>
7747

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34109.2975150486

> <r_psp_Prime_Solv_GB>
-5186.39575883768

> <r_psp_Prime_Coulomb>
-26456.081667414

> <r_psp_Prime_vdW>
-4066.72107866846

> <r_psp_Prime_Covalent>
4423.89654105303

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.64222180171

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.100660898117

> <r_psp_Prime_Packing>
-55.8447769212916

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.419825477712

> <r_psp_Prime_Bond_SGB>
49965.6318986995

> <r_psp_Prime_Angle_Covalent>
2223.01445641354

> <r_psp_Prime_Angle_SGB>
-21643.7724052989

> <r_psp_Prime_Torsion_Covalent>
1733.46225916178

> <r_psp_Prime_NB14_LJ>
4236.36645813009

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25576.5694096432

> <r_psp_Prime_NB14_SGB>
-15626.4412214721

> <r_psp_Prime_NBShort_LJ>
-7888.13932706719

> <r_psp_Prime_NBShort_Lipo>
-2177.64222180171

> <r_psp_Prime_NBShort_Elec>
-53050.344762069

> <r_psp_Prime_NBShort_SGB>
18019.1457375518

> <r_psp_Prime_NBLong_LJ>
-414.948209731364

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.6936850118

> <r_psp_Prime_NBLong_SGB>
-1160.94524584247

> <r_psp_Prime_Self_SGB>
-34740.0145224755

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
671

> <i_lp_mmshare_version>
53156

> <s_epik_input>
bzFbY0hdW2NIXVtjSF1jMVtDSDJdW05IXWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
36.841562

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,513823-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
908

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.82750351239767

> <r_i_glide_ligand_efficiency>
-0.353100140495907

> <r_i_glide_ligand_efficiency_sa>
-1.03247107306769

> <r_i_glide_ligand_efficiency_ln>
-2.09238287137153

> <r_i_glide_gscore>
-8.82750351239767

> <r_i_glide_evdw>
-44.1954689025879

> <r_i_glide_ecoul>
-1.29770660400391

> <r_i_glide_energy>
-45.4931755065918

> <r_i_glide_einternal>
4.32176113128662

> <r_i_glide_emodel>
-65.0970749691024

> <i_i_glide_confnum>
172

> <i_i_glide_posenum>
283

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
513823

> <s_rge_R1_s_m_title>
513823

> <s_rge_R1_s_m_entry_id>
16667

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.374

> <s_rge_R1_s_m_smiles>
[*]NCc1ccco1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
279

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
374

> <r_rge_R1_r_sd_MW>
97.1152

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
39.16

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.1098

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NCc1ccco1

> <i_rge_R1_i_sd_canvasUID>
319

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NCc1ccco1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
95126e5ea3b3e90e5c4cf0d72203f3fba0a53443dfbeb88033b59d85

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-42.9023102198771

> <r_psp_MMGBSA_dG_Bind_Coulomb>
1.16625018336345

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.84486297490639

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00305581493614682

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.6255030263837

> <r_psp_MMGBSA_dG_Bind_Packing>
-0.000134494082665526

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
26.3898571364143

> <r_psp_MMGBSA_dG_Bind_vdW>
-51.6745871790681

> <r_psp_Lig_Strain_Energy>
13.0198324715319

> <r_psp_Lig_Strain_Coulomb>
8.01588917713484

> <r_psp_Lig_Strain_Covalent>
4.84506384302185

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
2.15246134142736

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-4.93052470876049

> <r_psp_Lig_Strain_vdW>
2.93694281870834

> <r_psp_Ligand_Energy>
28.8558359051242

> <r_psp_Ligand_Coulomb>
1.6678963456613

> <r_psp_Ligand_Covalent>
28.6451522567165

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-3.49208643784605

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-6.23383561150749

> <r_psp_Ligand_vdW>
8.26870935209989

> <r_psp_Complex_Energy>
-34109.2975150486

> <r_psp_Complex_Coulomb>
-26456.081667414

> <r_psp_Complex_Covalent>
4423.89654105303

> <r_psp_Complex_Hbond>
-550.100660898117

> <r_psp_Complex_Lipo>
-2177.64222180171

> <r_psp_Complex_Packing>
-55.8447769212916

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5186.39575883768

> <r_psp_Complex_vdW>
-4066.72107866846

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-55.9221426913573

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.84963899381182

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.00020086811400688

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00305581493591944

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.7779643678059

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-0.000134494082715264

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
31.3203818451766

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-54.611529997781

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.71609240879508

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.57413861319263

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.1691332006003

> <r_i_glide_lipo>
-5.28349176144802

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.13557945598749

> <r_i_glide_erotb>
0.995997140767816

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
522

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   337.421

> <r_qp_dipole>
     4.659

> <r_qp_SASA>
   637.551

> <r_qp_FOSA>
   284.061

> <r_qp_FISA>
    65.548

> <r_qp_PISA>
   287.941

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1115.054

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0194697

> <r_qp_ACxDN^.5/SA>
   0.0066546

> <r_qp_glob>
   0.8156695

> <r_qp_QPpolrz>
    38.010

> <r_qp_QPlogPC16>
    11.504

> <r_qp_QPlogPoct>
    16.956

> <r_qp_QPlogPw>
     8.439

> <r_qp_QPlogPo/w>
     4.161

> <r_qp_QPlogS>
    -4.556

> <r_qp_CIQPlogS>
    -4.505

> <r_qp_QPlogHERG>
    -6.614

> <r_qp_QPPCaco>
   590.480

> <r_qp_QPlogBB>
     0.004

> <r_qp_QPPMDCK>
   309.692

> <r_qp_QPlogKp>
    -3.296

> <r_qp_IP(eV)>
     7.493

> <r_qp_EA(eV)>
     0.224

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.759

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    69.138

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00474148389026432

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,513894
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.3182   -1.4276   -0.0138 C   0  0  0  0  0  0
   -2.1908   -0.5987   -0.0065 C   0  0  0  0  0  0
   -0.8667   -1.1114    0.1111 C   0  0  0  0  0  0
   -0.6907   -2.5025    0.2093 C   0  0  0  0  0  0
   -1.8124   -3.3297    0.2012 C   0  0  0  0  0  0
   -3.0957   -2.8004    0.0944 C   0  0  0  0  0  0
    0.0213    0.0214    0.0916 C   0  0  0  0  0  0
   -0.7575    1.1716   -0.0544 C   0  0  0  0  0  0
   -2.0746    0.7707   -0.1054 N   0  0  0  0  0  0
   -0.3751    2.5634   -0.1438 C   0  0  0  0  0  0
    0.9483    2.7909   -0.0465 N   0  0  0  0  0  0
   -1.2157    3.4545   -0.2833 O   0  0  0  0  0  0
    1.6087    4.0945   -0.1211 C   0  0  0  0  0  0
    3.0351    4.0802    0.4806 C   0  0  0  0  0  0
    3.7632    5.4356    0.3833 C   0  0  0  0  0  0
    3.7412    6.0085   -1.0430 C   0  0  0  0  0  0
    2.3036    6.1226   -1.5739 C   0  0  0  0  0  0
    1.5495    4.7798   -1.5128 C   0  0  0  0  0  0
   -4.3192   -1.0313   -0.1018 H   0  0  0  0  0  0
    0.2968   -2.9326    0.2873 H   0  0  0  0  0  0
   -1.6843   -4.3996    0.2780 H   0  0  0  0  0  0
   -3.9418   -3.4721    0.0918 H   0  0  0  0  0  0
   -2.8270    1.4370   -0.2065 H   0  0  0  0  0  0
    1.5605    1.9880   -0.0111 H   0  0  0  0  0  0
    1.0471    4.7560    0.5438 H   0  0  0  0  0  0
    3.0006    3.7643    1.5246 H   0  0  0  0  0  0
    3.6350    3.3412   -0.0536 H   0  0  0  0  0  0
    3.2936    6.1468    1.0646 H   0  0  0  0  0  0
    4.7937    5.3272    0.7231 H   0  0  0  0  0  0
    4.2213    6.9878   -1.0577 H   0  0  0  0  0  0
    4.3280    5.3702   -1.7055 H   0  0  0  0  0  0
    1.7610    6.8667   -0.9886 H   0  0  0  0  0  0
    2.3147    6.4949   -2.5991 H   0  0  0  0  0  0
    1.9941    4.1120   -2.2524 H   0  0  0  0  0  0
    0.5143    4.9417   -1.8160 H   0  0  0  0  0  0
    1.3881   -0.0179    0.1786 O   0  0  0  0  0  0
    1.8635   -0.4583    1.4449 C   0  0  0  0  0  0
    3.3744   -0.1971    1.5013 C   0  0  0  0  0  0
    4.2746   -1.1353    2.2626 C   0  0  0  0  0  0
    4.3199   -1.0925    0.7437 C   0  0  0  0  0  0
    1.3726    0.0876    2.2538 H   0  0  0  0  0  0
    1.6489   -1.5191    1.5827 H   0  0  0  0  0  0
    3.6076    0.8678    1.5406 H   0  0  0  0  0  0
    5.1005   -0.7085    2.8318 H   0  0  0  0  0  0
    3.8333   -2.0012    2.7572 H   0  0  0  0  0  0
    3.9051   -1.9242    0.1734 H   0  0  0  0  0  0
    5.1772   -0.6359    0.2485 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 41  1  0  0  0
 37 42  1  0  0  0
 38 40  1  0  0  0
 38 39  1  0  0  0
 38 43  1  0  0  0
 39 40  1  0  0  0
 39 44  1  0  0  0
 39 45  1  0  0  0
 40 46  1  0  0  0
 40 47  1  0  0  0
M  END
> <s_m_entry_id>
7785

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34088.4491204852

> <r_psp_Prime_Solv_GB>
-5197.91303762446

> <r_psp_Prime_Coulomb>
-26455.7196786456

> <r_psp_Prime_vdW>
-4033.22990208701

> <r_psp_Prime_Covalent>
4423.02612253841

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.07271445328

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.097861376723

> <r_psp_Prime_Packing>
-56.034157276163

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.948662864956

> <r_psp_Prime_Bond_SGB>
49970.7866330506

> <r_psp_Prime_Angle_Covalent>
2228.00624878349

> <r_psp_Prime_Angle_SGB>
-21648.2930425847

> <r_psp_Prime_Torsion_Covalent>
1727.07121088996

> <r_psp_Prime_NB14_LJ>
4238.34150661358

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25589.1423467406

> <r_psp_Prime_NB14_SGB>
-15632.853639095

> <r_psp_Prime_NBShort_LJ>
-7856.69500117192

> <r_psp_Prime_NBShort_Lipo>
-2178.07271445328

> <r_psp_Prime_NBShort_Elec>
-53062.3787164425

> <r_psp_Prime_NBShort_SGB>
18022.4390716801

> <r_psp_Prime_NBLong_LJ>
-414.876407528661

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.51669105632

> <r_psp_Prime_NBLong_SGB>
-1168.88281173797

> <r_psp_Prime_Self_SGB>
-34741.1092489374

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
709

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE9bQ0gyXVtDSF0zW0NIMl1bQ0gyXTMpYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
37.741951

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,513894-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1800

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-5.97972598170477

> <r_i_glide_ligand_efficiency>
-0.259988086161077

> <r_i_glide_ligand_efficiency_sa>
-0.739371532615525

> <r_i_glide_ligand_efficiency_ln>
-1.44595196353364

> <r_i_glide_gscore>
-5.97972598170477

> <r_i_glide_evdw>
-27.8141536712646

> <r_i_glide_ecoul>
0.513219594955444

> <r_i_glide_energy>
-27.3009340763092

> <r_i_glide_einternal>
4.2054705619812

> <r_i_glide_emodel>
-28.6303268304643

> <i_i_glide_confnum>
36

> <i_i_glide_posenum>
272

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
513894

> <s_rge_R1_s_m_title>
513894

> <s_rge_R1_s_m_entry_id>
17504

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.791

> <s_rge_R1_s_m_smiles>
[*]OCC1CC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
649

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
791

> <r_rge_R1_r_sd_MW>
72.1057

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
5

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.4622

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCC1CC1

> <i_rge_R1_i_sd_canvasUID>
732

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCC1CC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
f34629a679eb3745d675155735c05ee0ace86fd0e286f7f34567f0e4

> <i_psp_number_heavy_atoms>
23

> <r_psp_MMGBSA_dG_Bind>
-21.0124929490776

> <r_psp_MMGBSA_dG_Bind_Coulomb>
4.19963419026681

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.02287043595788

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.000256293541724517

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.4846808551574

> <r_psp_MMGBSA_dG_Bind_Packing>
-0.18951484895414

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
13.7914322566485

> <r_psp_MMGBSA_dG_Bind_vdW>
-21.3519778342102

> <r_psp_Lig_Strain_Energy>
14.7947587240571

> <r_psp_Lig_Strain_Coulomb>
1.93167063529843

> <r_psp_Lig_Strain_Covalent>
6.02307130407073

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
1.29620786622764

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.0991093081703696

> <r_psp_Lig_Strain_vdW>
5.44469961028998

> <r_psp_Ligand_Energy>
27.8144131977261

> <r_psp_Ligand_Coulomb>
-1.00349889284462

> <r_psp_Ligand_Covalent>
26.5967262810379

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-4.06340126064237

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-5.15268951851614

> <r_psp_Ligand_vdW>
11.4372765886913

> <r_psp_Complex_Energy>
-34088.4491204852

> <r_psp_Complex_Coulomb>
-26455.7196786456

> <r_psp_Complex_Covalent>
4423.02612253841

> <r_psp_Complex_Hbond>
-550.097861376723

> <r_psp_Complex_Lipo>
-2178.07271445328

> <r_psp_Complex_Packing>
-56.034157276163

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5197.91303762446

> <r_psp_Complex_vdW>
-4033.22990208701

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-35.8072516730826

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
2.26796355492843

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.000256293541497143

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.7808887213801

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-0.18951484895419

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
13.6923229484801

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-26.7966774445044

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-0.913586649959894

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.37037997493984

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-5.08101132583897

> <r_i_glide_lipo>
-3.31286918688243

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.45876014039367

> <r_i_glide_erotb>
1.14096637795225

> <r_i_glide_esite>
-0.0353382880609942

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2460

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   312.411

> <r_qp_dipole>
     3.687

> <r_qp_SASA>
   607.915

> <r_qp_FOSA>
   371.441

> <r_qp_FISA>
    62.857

> <r_qp_PISA>
   173.616

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1078.355

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0126053

> <r_qp_ACxDN^.5/SA>
   0.0075606

> <r_qp_glob>
   0.8365597

> <r_qp_QPpolrz>
    35.449

> <r_qp_QPlogPC16>
    10.346

> <r_qp_QPlogPoct>
    15.969

> <r_qp_QPlogPw>
     7.818

> <r_qp_QPlogPo/w>
     4.251

> <r_qp_QPlogS>
    -5.174

> <r_qp_CIQPlogS>
    -4.465

> <r_qp_QPlogHERG>
    -5.005

> <r_qp_QPPCaco>
  2510.873

> <r_qp_QPlogBB>
    -0.337

> <r_qp_QPPMDCK>
  1338.176

> <r_qp_QPlogKp>
    -1.586

> <r_qp_IP(eV)>
     8.399

> <r_qp_EA(eV)>
     0.521

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.625

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    56.873

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.0542467581162428

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,514577
                    3D
 Structure written by MMmdl.
 43 46  0  0  1  0            999 V2000
   -3.3363    1.7428    0.1413 C   0  0  0  0  0  0
   -2.1933    0.9401    0.0557 C   0  0  0  0  0  0
   -2.2547   -0.4816    0.0080 C   0  0  0  0  0  0
   -3.5200   -1.0949    0.0542 C   0  0  0  0  0  0
   -4.6611   -0.2993    0.1402 C   0  0  0  0  0  0
   -4.5673    1.0888    0.1824 C   0  0  0  0  0  0
   -0.9006   -0.9720   -0.0759 C   0  0  0  0  0  0
   -0.0601    0.1518   -0.0709 C   0  0  0  0  0  0
   -0.8612    1.2733   -0.0049 N   0  0  0  0  0  0
    1.3775    0.2293   -0.2331 C   0  0  0  0  0  0
    1.9454    1.3375    0.2849 N   0  0  0  0  0  0
    2.0122   -0.6633   -0.7969 O   0  0  0  0  0  0
    3.3705    1.6713    0.2402 C   0  0  0  0  0  0
    3.9218    2.0083   -1.1715 C   0  0  0  0  0  0
    5.4103    2.4084   -1.1754 C   0  0  0  0  0  0
    5.7210    3.5108   -0.1507 C   0  0  0  0  0  0
    5.2705    3.1008    1.2605 C   0  0  0  0  0  0
    3.7790    2.7148    1.3081 C   0  0  0  0  0  0
   -3.2779    2.8209    0.1751 H   0  0  0  0  0  0
   -3.6148   -2.1701    0.0266 H   0  0  0  0  0  0
   -5.6341   -0.7671    0.1756 H   0  0  0  0  0  0
   -5.4725    1.6745    0.2494 H   0  0  0  0  0  0
   -0.4730    2.2051   -0.0143 H   0  0  0  0  0  0
    1.3415    2.0417    0.6822 H   0  0  0  0  0  0
    3.9020    0.7641    0.5395 H   0  0  0  0  0  0
    3.7810    1.1649   -1.8488 H   0  0  0  0  0  0
    3.3499    2.8414   -1.5828 H   0  0  0  0  0  0
    6.0195    1.5298   -0.9565 H   0  0  0  0  0  0
    5.7027    2.7367   -2.1735 H   0  0  0  0  0  0
    6.7897    3.7281   -0.1513 H   0  0  0  0  0  0
    5.2203    4.4353   -0.4427 H   0  0  0  0  0  0
    5.8724    2.2566    1.6008 H   0  0  0  0  0  0
    5.4650    3.9129    1.9621 H   0  0  0  0  0  0
    3.1957    3.6241    1.1534 H   0  0  0  0  0  0
    3.5348    2.3478    2.3063 H   0  0  0  0  0  0
   -0.5337   -2.3889   -0.1390 C   0  0  0  0  0  0
   -1.1568   -3.3800   -0.8932 C   0  0  0  0  0  0
   -0.4668   -4.5281   -0.6233 N   0  0  0  0  0  0
    0.5095   -4.1699    0.2645 C   0  0  0  0  0  0
    0.4744   -2.8933    0.5637 N   0  0  0  0  0  0
   -0.6404   -5.4488   -1.0011 H   0  0  0  0  0  0
   -1.9937   -3.3706   -1.5760 H   0  0  0  0  0  0
    1.2019   -4.9081    0.6410 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 40  1  0  0  0
 36 37  2  0  0  0
 37 38  1  0  0  0
 37 42  1  0  0  0
 38 39  1  0  0  0
 38 41  1  0  0  0
 39 40  2  0  0  0
 39 43  1  0  0  0
M  END
> <s_m_entry_id>
7306

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34115.299383338

> <r_psp_Prime_Solv_GB>
-5184.09964301628

> <r_psp_Prime_Coulomb>
-26474.0214472707

> <r_psp_Prime_vdW>
-4059.10023260089

> <r_psp_Prime_Covalent>
4420.19412185612

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2171.8755842227

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.144064095987

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.640650418833

> <r_psp_Prime_Bond_SGB>
49974.5190243424

> <r_psp_Prime_Angle_Covalent>
2225.83307528453

> <r_psp_Prime_Angle_SGB>
-21651.7756452284

> <r_psp_Prime_Torsion_Covalent>
1726.72039615276

> <r_psp_Prime_NB14_LJ>
4236.45888272913

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25563.1341859461

> <r_psp_Prime_NB14_SGB>
-15627.2008235279

> <r_psp_Prime_NBShort_LJ>
-7881.0241827302

> <r_psp_Prime_NBShort_Lipo>
-2171.8755842227

> <r_psp_Prime_NBShort_Elec>
-53054.3671043628

> <r_psp_Prime_NBShort_SGB>
18027.2658855952

> <r_psp_Prime_NBLong_LJ>
-414.534932599824

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.21147114603

> <r_psp_Prime_NBLong_SGB>
-1161.16750925414

> <r_psp_Prime_Self_SGB>
-34745.7405749435

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
230

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jM1tjSF1bbkhdW2NIXW4zKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
0.499999999999999

> <r_epik_Ionization_Penalty>
  0.1490

> <r_epik_Ionization_Penalty_Charging>
  0.1490

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.4638

> <r_epik_Charging_Adjusted_Penalty>
0.612876088198595

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
37.121166

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,514577-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1801

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-7.87500628927837

> <r_i_glide_ligand_efficiency>
-0.342391577794712

> <r_i_glide_ligand_efficiency_sa>
-0.973716101251966

> <r_i_glide_ligand_efficiency_ln>
-1.90424792735662

> <r_i_glide_gscore>
-8.33880628927837

> <r_i_glide_evdw>
-43.3097991943359

> <r_i_glide_ecoul>
-1.7767927646637

> <r_i_glide_energy>
-45.0865919589996

> <r_i_glide_einternal>
1.62161266803741

> <r_i_glide_emodel>
-65.4976183487303

> <i_i_glide_confnum>
49

> <i_i_glide_posenum>
333

> <r_i_glide_eff_state_penalty>
0.4638

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
514577

> <s_rge_R1_s_m_title>
514577

> <s_rge_R1_s_m_entry_id>
17505

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.792

> <s_rge_R1_s_m_smiles>
[*]c1c[nH]cn1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
650

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
792

> <r_rge_R1_r_sd_MW>
68.0773

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
5

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
28.68

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.7534

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
c1c[nH]cn1

> <i_rge_R1_i_sd_canvasUID>
733

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
c1c[nH]cn1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
2591034cf9cb99b07cec18340674db3a28009a8e9b21d788dc437fbe

> <i_psp_number_heavy_atoms>
23

> <r_psp_MMGBSA_dG_Bind>
-35.3610389520109

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.32651470860947

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.6326301325962

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0464590128065083

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.0906896942633

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
35.9238601643374

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.4538658331917

> <r_psp_Lig_Strain_Energy>
3.12170818603452

> <r_psp_Lig_Strain_Coulomb>
0.665846559407751

> <r_psp_Lig_Strain_Covalent>
1.6328310007088

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.00779071519415986

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.0588508938233474

> <r_psp_Lig_Strain_vdW>
0.756389016900453

> <r_psp_Ligand_Energy>
15.3126963478308

> <r_psp_Ligand_Coulomb>
-8.77911861909643

> <r_psp_Ligand_Covalent>
28.1549659021181

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.26026219095401

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-13.4717228180255

> <r_psp_Ligand_vdW>
10.6688340737886

> <r_psp_Complex_Energy>
-34115.299383338

> <r_psp_Complex_Coulomb>
-26474.0214472707

> <r_psp_Complex_Covalent>
4420.19412185612

> <r_psp_Complex_Hbond>
-550.144064095987

> <r_psp_Complex_Lipo>
-2171.8755842227

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5184.09964301628

> <r_psp_Complex_vdW>
-4059.10023260089

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-38.4827471379976

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.99236126805772

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.046459012806281

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.0984804094528

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
35.8650092705166

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-47.2102548500966

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.53743647617439

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.30615471426158

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.55061985477014

> <r_i_glide_lipo>
-4.07590547330165

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.60907422477767

> <r_i_glide_erotb>
0.778182283217295

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1979

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   308.382

> <r_qp_dipole>
     2.516

> <r_qp_SASA>
   599.142

> <r_qp_FOSA>
   237.544

> <r_qp_FISA>
    96.489

> <r_qp_PISA>
   265.109

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1026.887

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0061624

> <r_qp_ACxDN^.5/SA>
   0.0130090

> <r_qp_glob>
   0.8215811

> <r_qp_QPpolrz>
    36.190

> <r_qp_QPlogPC16>
    10.931

> <r_qp_QPlogPoct>
    18.617

> <r_qp_QPlogPw>
    12.006

> <r_qp_QPlogPo/w>
     3.123

> <r_qp_QPlogS>
    -4.985

> <r_qp_CIQPlogS>
    -4.347

> <r_qp_QPlogHERG>
    -5.683

> <r_qp_QPPCaco>
  1204.742

> <r_qp_QPlogBB>
    -0.510

> <r_qp_QPPMDCK>
   605.044

> <r_qp_QPlogKp>
    -2.172

> <r_qp_IP(eV)>
     8.043

> <r_qp_EA(eV)>
     0.264

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.320

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    73.844

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.021503051905986

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,514577
                    3D
 Structure written by MMmdl.
 43 46  0  0  1  0            999 V2000
   -3.3609    1.7432    0.0708 C   0  0  0  0  0  0
   -2.2118    0.9485   -0.0076 C   0  0  0  0  0  0
   -2.2606   -0.4749   -0.0002 C   0  0  0  0  0  0
   -3.5186   -1.0972    0.0984 C   0  0  0  0  0  0
   -4.6651   -0.3092    0.1806 C   0  0  0  0  0  0
   -4.5841    1.0801    0.1658 C   0  0  0  0  0  0
   -0.9041   -0.9559   -0.0979 C   0  0  0  0  0  0
   -0.0753    0.1750   -0.1439 C   0  0  0  0  0  0
   -0.8842    1.2916   -0.1063 N   0  0  0  0  0  0
    1.3578    0.2592   -0.3272 C   0  0  0  0  0  0
    1.9322    1.3466    0.2258 N   0  0  0  0  0  0
    1.9837   -0.6160   -0.9270 O   0  0  0  0  0  0
    3.3607    1.6674    0.1947 C   0  0  0  0  0  0
    3.9080    2.0911   -1.1943 C   0  0  0  0  0  0
    5.4040    2.4644   -1.1802 C   0  0  0  0  0  0
    5.7418    3.4870   -0.0830 C   0  0  0  0  0  0
    5.2859    2.9936    1.2996 C   0  0  0  0  0  0
    3.7874    2.6338    1.3258 C   0  0  0  0  0  0
   -3.3127    2.8222    0.0607 H   0  0  0  0  0  0
   -3.6034   -2.1735    0.1149 H   0  0  0  0  0  0
   -5.6327   -0.7835    0.2579 H   0  0  0  0  0  0
   -5.4933    1.6598    0.2305 H   0  0  0  0  0  0
   -0.5045    2.2256   -0.1578 H   0  0  0  0  0  0
    1.3329    2.0436    0.6423 H   0  0  0  0  0  0
    3.8838    0.7369    0.4316 H   0  0  0  0  0  0
    3.7472    1.2980   -1.9258 H   0  0  0  0  0  0
    3.3471    2.9596   -1.5435 H   0  0  0  0  0  0
    5.9980    1.5619   -1.0270 H   0  0  0  0  0  0
    5.6966    2.8566   -2.1551 H   0  0  0  0  0  0
    6.8154    3.6798   -0.0724 H   0  0  0  0  0  0
    5.2618    4.4404   -0.3094 H   0  0  0  0  0  0
    5.8718    2.1175    1.5820 H   0  0  0  0  0  0
    5.4975    3.7540    2.0526 H   0  0  0  0  0  0
    3.2191    3.5606    1.2306 H   0  0  0  0  0  0
    3.5375    2.2078    2.2987 H   0  0  0  0  0  0
   -1.1619   -3.3965   -0.8130 C   0  0  0  0  0  0
   -0.5219   -2.3703   -0.1225 C   0  0  0  0  0  0
    0.5219   -2.8359    0.5546 N   0  0  0  0  0  0
    0.5629   -4.1220    0.2999 C   0  0  0  0  0  0
   -0.4449   -4.5250   -0.5317 N   0  0  0  0  0  0
   -2.0263   -3.4230   -1.4601 H   0  0  0  0  0  0
    1.2824   -4.8365    0.6713 H   0  0  0  0  0  0
   -0.6208   -5.4606   -0.8694 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 40  1  0  0  0
 36 37  2  0  0  0
 36 41  1  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 39 42  1  0  0  0
 40 43  1  0  0  0
M  END
> <s_m_entry_id>
7304

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34115.2971728035

> <r_psp_Prime_Solv_GB>
-5184.09693438433

> <r_psp_Prime_Coulomb>
-26474.0216405267

> <r_psp_Prime_vdW>
-4059.10024302717

> <r_psp_Prime_Covalent>
4420.19367777208

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2171.8754516145

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.144047035322

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.640885092455

> <r_psp_Prime_Bond_SGB>
49974.505380766

> <r_psp_Prime_Angle_Covalent>
2225.8320185553

> <r_psp_Prime_Angle_SGB>
-21651.7689946494

> <r_psp_Prime_Torsion_Covalent>
1726.72077412433

> <r_psp_Prime_NB14_LJ>
4236.45856989925

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25563.1336822341

> <r_psp_Prime_NB14_SGB>
-15627.1882623977

> <r_psp_Prime_NBShort_LJ>
-7881.02389792302

> <r_psp_Prime_NBShort_Lipo>
-2171.8754516145

> <r_psp_Prime_NBShort_Elec>
-53054.3669362877

> <r_psp_Prime_NBShort_SGB>
18027.247036235

> <r_psp_Prime_NBLong_LJ>
-414.534915003406

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.21161352689

> <r_psp_Prime_NBLong_SGB>
-1161.16193865256

> <r_psp_Prime_Self_SGB>
-34745.7301556857

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
228

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jM1tjSF1bbkhdW2NIXW4zKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
0.499999999999999

> <r_epik_Ionization_Penalty>
  0.1490

> <r_epik_Ionization_Penalty_Charging>
  0.1490

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.4638

> <r_epik_Charging_Adjusted_Penalty>
0.612876088198596

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
37.18645

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,514577-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1802

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-7.87500628927837

> <r_i_glide_ligand_efficiency>
-0.342391577794712

> <r_i_glide_ligand_efficiency_sa>
-0.973716101251966

> <r_i_glide_ligand_efficiency_ln>
-1.90424792735662

> <r_i_glide_gscore>
-8.33880628927837

> <r_i_glide_evdw>
-43.3097991943359

> <r_i_glide_ecoul>
-1.7767927646637

> <r_i_glide_energy>
-45.0865919589996

> <r_i_glide_einternal>
1.62161266803741

> <r_i_glide_emodel>
-65.4976183487303

> <i_i_glide_confnum>
49

> <i_i_glide_posenum>
333

> <r_i_glide_eff_state_penalty>
0.4638

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
514577

> <s_rge_R1_s_m_title>
514577

> <s_rge_R1_s_m_entry_id>
17506

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.792

> <s_rge_R1_s_m_smiles>
[*]c1cnc[nH]1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
650

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
792

> <r_rge_R1_r_sd_MW>
68.0773

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
5

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
28.68

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.7534

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
c1c[nH]cn1

> <i_rge_R1_i_sd_canvasUID>
733

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
c1c[nH]cn1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
4c4a7d03e2bc098133efc84dd5f11f9cda3d97707d98c477879d8871

> <i_psp_number_heavy_atoms>
23

> <r_psp_MMGBSA_dG_Bind>
-35.3877856710824

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.33811744231934

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.64339819858287

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.046441952141322

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.0908527306256

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
35.9038039221005

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.4595756665831

> <r_psp_Lig_Strain_Energy>
3.10182343111845

> <r_psp_Lig_Strain_Coulomb>
0.654017334523335

> <r_psp_Lig_Strain_Covalent>
1.64359906669557

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.00748850645681531

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.0461071242968671

> <r_psp_Lig_Strain_vdW>
0.750611399145823

> <r_psp_Ligand_Energy>
15.3416536013453

> <r_psp_Ligand_Coulomb>
-8.76770914141114

> <r_psp_Ligand_Covalent>
28.1437537520904

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.25996654639424

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-13.4489579438425

> <r_psp_Ligand_vdW>
10.6745334809028

> <r_psp_Complex_Energy>
-34115.2971728035

> <r_psp_Complex_Coulomb>
-26474.0216405267

> <r_psp_Complex_Covalent>
4420.19367777208

> <r_psp_Complex_Hbond>
-550.144047035322

> <r_psp_Complex_Lipo>
-2171.8754516145

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5184.09693438433

> <r_psp_Complex_vdW>
-4059.10024302717

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-38.489609102151

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.99213477688318

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0464419521410946

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.098341237077

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
35.8576967978061

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-47.2101870657334

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.53859937700358

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.30789906550537

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.55708745396747

> <r_i_glide_lipo>
-4.07590547330165

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.60907422477767

> <r_i_glide_erotb>
0.778182283217295

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1980

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   308.382

> <r_qp_dipole>
     2.427

> <r_qp_SASA>
   599.576

> <r_qp_FOSA>
   237.724

> <r_qp_FISA>
    96.980

> <r_qp_PISA>
   264.872

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1027.349

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0057343

> <r_qp_ACxDN^.5/SA>
   0.0129996

> <r_qp_glob>
   0.8212330

> <r_qp_QPpolrz>
    36.206

> <r_qp_QPlogPC16>
    10.937

> <r_qp_QPlogPoct>
    18.618

> <r_qp_QPlogPw>
    12.009

> <r_qp_QPlogPo/w>
     3.122

> <r_qp_QPlogS>
    -4.992

> <r_qp_CIQPlogS>
    -4.347

> <r_qp_QPlogHERG>
    -5.688

> <r_qp_QPPCaco>
  1191.894

> <r_qp_QPlogBB>
    -0.516

> <r_qp_QPPMDCK>
   598.073

> <r_qp_QPlogKp>
    -2.182

> <r_qp_IP(eV)>
     8.036

> <r_qp_EA(eV)>
     0.254

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.321

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    73.820

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.0206695807412349

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,514577
                    3D
 Structure written by MMmdl.
 43 46  0  0  1  0            999 V2000
   -3.3568    1.7001    0.2493 C   0  0  0  0  0  0
   -2.2057    0.9107    0.1466 C   0  0  0  0  0  0
   -2.2634   -0.5074    0.0312 C   0  0  0  0  0  0
   -3.5214   -1.1343    0.0199 C   0  0  0  0  0  0
   -4.6682   -0.3492    0.1226 C   0  0  0  0  0  0
   -4.5840    1.0361    0.2350 C   0  0  0  0  0  0
   -0.9033   -0.9607   -0.0474 C   0  0  0  0  0  0
   -0.0519    0.1470    0.0100 C   0  0  0  0  0  0
   -0.8697    1.2559    0.1219 N   0  0  0  0  0  0
    1.3906    0.2206   -0.1176 C   0  0  0  0  0  0
    1.9426    1.3753    0.3079 N   0  0  0  0  0  0
    2.0444   -0.7204   -0.5691 O   0  0  0  0  0  0
    3.3700    1.7015    0.2771 C   0  0  0  0  0  0
    3.9652    1.9070   -1.1418 C   0  0  0  0  0  0
    5.4581    2.2911   -1.1355 C   0  0  0  0  0  0
    5.7525    3.4780   -0.2038 C   0  0  0  0  0  0
    5.2501    3.2042    1.2230 C   0  0  0  0  0  0
    3.7526    2.8394    1.2543 C   0  0  0  0  0  0
   -3.3080    2.7758    0.3345 H   0  0  0  0  0  0
   -3.6035   -2.2081   -0.0647 H   0  0  0  0  0  0
   -5.6390   -0.8234    0.1154 H   0  0  0  0  0  0
   -5.4946    1.6120    0.3123 H   0  0  0  0  0  0
   -0.4918    2.1910    0.1637 H   0  0  0  0  0  0
    1.3281    2.1199    0.6013 H   0  0  0  0  0  0
    3.8867    0.8247    0.6766 H   0  0  0  0  0  0
    3.8336    1.0086   -1.7463 H   0  0  0  0  0  0
    3.4144    2.7053   -1.6418 H   0  0  0  0  0  0
    6.0496    1.4301   -0.8203 H   0  0  0  0  0  0
    5.7839    2.5256   -2.1498 H   0  0  0  0  0  0
    6.8240    3.6812   -0.1879 H   0  0  0  0  0  0
    5.2759    4.3786   -0.5942 H   0  0  0  0  0  0
    5.8294    2.3886    1.6592 H   0  0  0  0  0  0
    5.4324    4.0751    1.8538 H   0  0  0  0  0  0
    3.1857    3.7344    0.9925 H   0  0  0  0  0  0
    3.4683    2.5735    2.2736 H   0  0  0  0  0  0
    0.3075   -4.2883    0.0348 C   0  0  0  0  0  0
    0.2665   -3.0293    0.6154 C   0  0  0  0  0  0
   -0.5446   -2.2804   -0.1981 N   0  0  0  0  0  0
   -0.9288   -3.1456   -1.1942 C   0  0  0  0  0  0
   -0.4238   -4.3497   -1.0649 N   0  0  0  0  0  0
    0.8570   -5.1425    0.4022 H   0  0  0  0  0  0
    0.7263   -2.6097    1.4983 H   0  0  0  0  0  0
   -1.5837   -2.8061   -1.9835 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 40  1  0  0  0
 36 37  2  0  0  0
 36 41  1  0  0  0
 37 38  1  0  0  0
 37 42  1  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 39 43  1  0  0  0
M  END
> <s_m_entry_id>
7568

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34135.9608774182

> <r_psp_Prime_Solv_GB>
-5190.3074989517

> <r_psp_Prime_Coulomb>
-26487.3447938984

> <r_psp_Prime_vdW>
-4058.88801468674

> <r_psp_Prime_Covalent>
4417.12880604289

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2170.19530587805

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.101536058671

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.402432617833

> <r_psp_Prime_Bond_SGB>
49977.5128115132

> <r_psp_Prime_Angle_Covalent>
2224.65660817041

> <r_psp_Prime_Angle_SGB>
-21658.1748792747

> <r_psp_Prime_Torsion_Covalent>
1725.06976525464

> <r_psp_Prime_NB14_LJ>
4236.66251301467

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25551.2240797314

> <r_psp_Prime_NB14_SGB>
-15623.2860060967

> <r_psp_Prime_NBShort_LJ>
-7880.95161437895

> <r_psp_Prime_NBShort_Lipo>
-2170.19530587805

> <r_psp_Prime_NBShort_Elec>
-53058.1949990045

> <r_psp_Prime_NBShort_SGB>
18025.3108901816

> <r_psp_Prime_NBLong_LJ>
-414.598913322464

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.62612537475

> <r_psp_Prime_NBLong_SGB>
-1166.3566358223

> <r_psp_Prime_Self_SGB>
-34745.3136794527

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
492

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1uM1tjSF1bY0hdbltjSF0zKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0270

> <r_epik_Ionization_Penalty_Charging>
  0.0270

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.0270231662866021

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
31.464467

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,514577-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1803

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.58875721690096

> <r_i_glide_ligand_efficiency>
-0.373424226821781

> <r_i_glide_ligand_efficiency_sa>
-1.06196882702513

> <r_i_glide_ligand_efficiency_ln>
-2.07683937359135

> <r_i_glide_gscore>
-8.58875721690096

> <r_i_glide_evdw>
-42.6217880249023

> <r_i_glide_ecoul>
-1.14392495155334

> <r_i_glide_energy>
-43.7657129764557

> <r_i_glide_einternal>
1.82851421833038

> <r_i_glide_emodel>
-65.444819387357

> <i_i_glide_confnum>
23

> <i_i_glide_posenum>
247

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
514577

> <s_rge_R1_s_m_title>
514577

> <s_rge_R1_s_m_entry_id>
17507

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.792

> <s_rge_R1_s_m_smiles>
[*]n1ccnc1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
650

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
792

> <r_rge_R1_r_sd_MW>
68.0773

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
5

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
28.68

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.7534

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
c1c[nH]cn1

> <i_rge_R1_i_sd_canvasUID>
733

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
c1c[nH]cn1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
f30a040f217d6dc5c1619146aec96e0d1d6682fa05fc33a4d346acfb

> <i_psp_number_heavy_atoms>
23

> <r_psp_MMGBSA_dG_Bind>
-40.4125578016901

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.18549532903489

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.16775609504657

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0039309754901069

> <r_psp_MMGBSA_dG_Bind_Lipo>
-18.8303429406087

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.2056662991663

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.76621095068

> <r_psp_Lig_Strain_Energy>
3.90522838488175

> <r_psp_Lig_Strain_Coulomb>
-0.67074637050591

> <r_psp_Lig_Strain_Covalent>
2.16795696315945

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.00833752554141554

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.426813432155228

> <r_psp_Lig_Strain_vdW>
1.9895418856144

> <r_psp_Ligand_Energy>
-0.297278882737118

> <r_psp_Ligand_Coulomb>
-22.2434846263558

> <r_psp_Ligand_Covalent>
24.5545241264299

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-0.840330599957577

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.9613848882806

> <r_psp_Ligand_vdW>
10.193397105427

> <r_psp_Complex_Energy>
-34135.9608774182

> <r_psp_Complex_Coulomb>
-26487.3447938984

> <r_psp_Complex_Covalent>
4417.12880604289

> <r_psp_Complex_Hbond>
-550.101536058671

> <r_psp_Complex_Lipo>
-2170.19530587805

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.3074989517

> <r_psp_Complex_vdW>
-4058.88801468674

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-44.3177861865261

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.51474895856882

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00393097548987953

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-18.8220054150624

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
27.7788528670126

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-47.7557528362991

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.75706773050827

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.6356015957624

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.77212291726307

> <r_i_glide_lipo>
-4.35130214392587

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.71295921221427

> <r_i_glide_erotb>
0.778182283217295

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
913

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   308.382

> <r_qp_dipole>
    11.847

> <r_qp_SASA>
   601.619

> <r_qp_FOSA>
   237.694

> <r_qp_FISA>
    78.247

> <r_qp_PISA>
   285.678

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1034.301

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.1356995

> <r_qp_ACxDN^.5/SA>
   0.0094027

> <r_qp_glob>
   0.8221315

> <r_qp_QPpolrz>
    36.683

> <r_qp_QPlogPC16>
    10.795

> <r_qp_QPlogPoct>
    18.789

> <r_qp_QPlogPw>
    10.071

> <r_qp_QPlogPo/w>
     3.705

> <r_qp_QPlogS>
    -5.335

> <r_qp_CIQPlogS>
    -4.615

> <r_qp_QPlogHERG>
    -5.772

> <r_qp_QPPCaco>
  1794.262

> <r_qp_QPlogBB>
    -0.329

> <r_qp_QPPMDCK>
   930.616

> <r_qp_QPlogKp>
    -1.763

> <r_qp_IP(eV)>
     8.689

> <r_qp_EA(eV)>
     1.032

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.504

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    63.781

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.024620624407922

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,514577
                    3D
 Structure written by MMmdl.
 43 46  0  0  1  0            999 V2000
   -3.3529    1.7525    0.1373 C   0  0  0  0  0  0
   -2.2099    0.9497    0.0521 C   0  0  0  0  0  0
   -2.2720   -0.4723    0.0097 C   0  0  0  0  0  0
   -3.5367   -1.0859    0.0648 C   0  0  0  0  0  0
   -4.6773   -0.2899    0.1527 C   0  0  0  0  0  0
   -4.5836    1.0983    0.1866 C   0  0  0  0  0  0
   -0.9187   -0.9630   -0.0829 C   0  0  0  0  0  0
   -0.0775    0.1594   -0.0755 C   0  0  0  0  0  0
   -0.8775    1.2819   -0.0118 N   0  0  0  0  0  0
    1.3603    0.2335   -0.2351 C   0  0  0  0  0  0
    1.9311    1.3397    0.2841 N   0  0  0  0  0  0
    1.9931   -0.6606   -0.7984 O   0  0  0  0  0  0
    3.3579    1.6671    0.2389 C   0  0  0  0  0  0
    3.9081    2.0068   -1.1722 C   0  0  0  0  0  0
    5.4011    2.3896   -1.1776 C   0  0  0  0  0  0
    5.7284    3.4815   -0.1463 C   0  0  0  0  0  0
    5.2733    3.0709    1.2633 C   0  0  0  0  0  0
    3.7771    2.7033    1.3101 C   0  0  0  0  0  0
   -3.2949    2.8307    0.1655 H   0  0  0  0  0  0
   -3.6312   -2.1614    0.0438 H   0  0  0  0  0  0
   -5.6501   -0.7576    0.1965 H   0  0  0  0  0  0
   -5.4889    1.6840    0.2546 H   0  0  0  0  0  0
   -0.4884    2.2134   -0.0241 H   0  0  0  0  0  0
    1.3303    2.0442    0.6851 H   0  0  0  0  0  0
    3.8837    0.7548    0.5329 H   0  0  0  0  0  0
    3.7557    1.1698   -1.8549 H   0  0  0  0  0  0
    3.3440    2.8490   -1.5760 H   0  0  0  0  0  0
    6.0006    1.5024   -0.9667 H   0  0  0  0  0  0
    5.6938    2.7217   -2.1744 H   0  0  0  0  0  0
    6.8002    3.6834   -0.1466 H   0  0  0  0  0  0
    5.2411    4.4148   -0.4322 H   0  0  0  0  0  0
    5.8649    2.2178    1.5992 H   0  0  0  0  0  0
    5.4789    3.8775    1.9681 H   0  0  0  0  0  0
    3.2041    3.6194    1.1579 H   0  0  0  0  0  0
    3.5280    2.3370    2.3072 H   0  0  0  0  0  0
    0.4324   -4.2111    0.1521 C   0  0  0  0  0  0
   -0.5839   -4.4901   -0.7491 C   0  0  0  0  0  0
   -1.2095   -3.2893   -0.9355 N   0  0  0  0  0  0
   -0.5468   -2.3780   -0.1525 C   0  0  0  0  0  0
    0.4460   -2.9358    0.5072 N   0  0  0  0  0  0
   -2.0010   -3.1055   -1.5354 H   0  0  0  0  0  0
    1.1497   -4.9174    0.5434 H   0  0  0  0  0  0
   -0.9060   -5.3881   -1.2557 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 40  1  0  0  0
 36 37  2  0  0  0
 36 42  1  0  0  0
 37 38  1  0  0  0
 37 43  1  0  0  0
 38 39  1  0  0  0
 38 41  1  0  0  0
 39 40  2  0  0  0
M  END
> <s_m_entry_id>
7463

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34114.2036970124

> <r_psp_Prime_Solv_GB>
-5189.9963198102

> <r_psp_Prime_Coulomb>
-26470.1252172012

> <r_psp_Prime_vdW>
-4058.03932286146

> <r_psp_Prime_Covalent>
4420.51264561213

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2170.20147797069

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.101470793461

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.383432490798

> <r_psp_Prime_Bond_SGB>
49977.4223539357

> <r_psp_Prime_Angle_Covalent>
2224.89132137815

> <r_psp_Prime_Angle_SGB>
-21648.8877095556

> <r_psp_Prime_Torsion_Covalent>
1728.23789174317

> <r_psp_Prime_NB14_LJ>
4236.16327119492

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25575.5441991638

> <r_psp_Prime_NB14_SGB>
-15634.0635640647

> <r_psp_Prime_NBShort_LJ>
-7879.51732388236

> <r_psp_Prime_NBShort_Lipo>
-2170.20147797069

> <r_psp_Prime_NBShort_Elec>
-53065.8410014919

> <r_psp_Prime_NBShort_SGB>
18030.7525686927

> <r_psp_Prime_NBLong_LJ>
-414.685270174021

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1020.17158512686

> <r_psp_Prime_NBLong_SGB>
-1165.65849622708

> <r_psp_Prime_Self_SGB>
-34749.5614725912

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
387

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jM1tuSF1bY0hdW2NIXW4zKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
0.499999999999999

> <r_epik_Ionization_Penalty>
  0.0792

> <r_epik_Ionization_Penalty_Charging>
  0.0792

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0701

> <r_epik_Charging_Adjusted_Penalty>
0.149245213093168

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
37.719624

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,514577-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1804

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.14301773402901

> <r_i_glide_ligand_efficiency>
-0.354044249305609

> <r_i_glide_ligand_efficiency_sa>
-1.00685474895423

> <r_i_glide_ligand_efficiency_ln>
-1.96905552489074

> <r_i_glide_gscore>
-8.21311773402901

> <r_i_glide_evdw>
-42.2484283447266

> <r_i_glide_ecoul>
-1.74025475978851

> <r_i_glide_energy>
-43.9886831045151

> <r_i_glide_einternal>
2.1432900428772

> <r_i_glide_emodel>
-64.3591907531754

> <i_i_glide_confnum>
37

> <i_i_glide_posenum>
106

> <r_i_glide_eff_state_penalty>
0.0701

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
514577

> <s_rge_R1_s_m_title>
514577

> <s_rge_R1_s_m_entry_id>
17508

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.792

> <s_rge_R1_s_m_smiles>
[*]c1ncc[nH]1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
650

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
792

> <r_rge_R1_r_sd_MW>
68.0773

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
5

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
28.68

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.7534

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
c1c[nH]cn1

> <i_rge_R1_i_sd_canvasUID>
733

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
c1c[nH]cn1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
91b77f34125ec602381168042feab62d1e953f51315f4582e18bb7ae

> <i_psp_number_heavy_atoms>
23

> <r_psp_MMGBSA_dG_Bind>
-42.7929396822583

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-11.3379410140369

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.78676344456471

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00386571028013805

> <r_psp_MMGBSA_dG_Bind_Lipo>
-18.7238149078871

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
30.5213423422583

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.0354238367831

> <r_psp_Lig_Strain_Energy>
1.07094608350856

> <r_psp_Lig_Strain_Coulomb>
-4.93299669395648

> <r_psp_Lig_Strain_Covalent>
1.78696431267632

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0147737200086733

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
3.0927535223186

> <r_psp_Lig_Strain_vdW>
1.13899866247879

> <r_psp_Ligand_Energy>
23.8402834036212

> <r_psp_Ligand_Coulomb>
0.128537755844718

> <r_psp_Ligand_Covalent>
28.3193563461538

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-0.953030725323665

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-13.9658817898703

> <r_psp_Ligand_vdW>
10.3113018168167

> <r_psp_Complex_Energy>
-34114.2036970124

> <r_psp_Complex_Coulomb>
-26470.1252172012

> <r_psp_Complex_Covalent>
4420.51264561213

> <r_psp_Complex_Hbond>
-550.101470793461

> <r_psp_Complex_Lipo>
-2170.20147797069

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.9963198102

> <r_psp_Complex_vdW>
-4058.03932286146

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-43.8638857657133

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.40494432011837

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00386571027991067

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-18.7090411878735

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
27.428588819942

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.1744224992667

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.8605625948808

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.79084389232119

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.347720840094

> <r_i_glide_lipo>
-4.12833988845284

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.48950049758886

> <r_i_glide_erotb>
0.778182283217295

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1678

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   308.382

> <r_qp_dipole>
     7.291

> <r_qp_SASA>
   603.894

> <r_qp_FOSA>
   237.576

> <r_qp_FISA>
    81.516

> <r_qp_PISA>
   284.802

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1031.814

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0515211

> <r_qp_ACxDN^.5/SA>
   0.0114726

> <r_qp_glob>
   0.8177213

> <r_qp_QPpolrz>
    36.575

> <r_qp_QPlogPC16>
    11.008

> <r_qp_QPlogPoct>
    19.049

> <r_qp_QPlogPw>
    11.557

> <r_qp_QPlogPo/w>
     3.457

> <r_qp_QPlogS>
    -5.183

> <r_qp_CIQPlogS>
    -4.510

> <r_qp_QPlogHERG>
    -5.840

> <r_qp_QPPCaco>
  1670.626

> <r_qp_QPlogBB>
    -0.370

> <r_qp_QPPMDCK>
   861.501

> <r_qp_QPlogKp>
    -1.827

> <r_qp_IP(eV)>
     8.269

> <r_qp_EA(eV)>
     0.567

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.402

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    72.267

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.0301680669271886

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,521835
                    3D
 Structure written by MMmdl.
 46 49  0  0  1  0            999 V2000
   -3.3300    1.7418    0.1213 C   0  0  0  0  0  0
   -2.1898    0.9337    0.0523 C   0  0  0  0  0  0
   -2.2548   -0.4892    0.0288 C   0  0  0  0  0  0
   -3.5240   -1.0953    0.0901 C   0  0  0  0  0  0
   -4.6619   -0.2941    0.1604 C   0  0  0  0  0  0
   -4.5634    1.0937    0.1743 C   0  0  0  0  0  0
   -0.8966   -0.9804   -0.0438 C   0  0  0  0  0  0
   -0.0550    0.1438   -0.0615 C   0  0  0  0  0  0
   -0.8576    1.2647   -0.0119 N   0  0  0  0  0  0
    1.3806    0.2272   -0.2377 C   0  0  0  0  0  0
    1.9490    1.3334    0.2836 N   0  0  0  0  0  0
    2.0130   -0.6609   -0.8109 O   0  0  0  0  0  0
    3.3731    1.6704    0.2342 C   0  0  0  0  0  0
    3.9185    2.0127   -1.1783 C   0  0  0  0  0  0
    5.4066    2.4157   -1.1864 C   0  0  0  0  0  0
    5.7213    3.5132   -0.1572 C   0  0  0  0  0  0
    5.2752    3.0973    1.2536 C   0  0  0  0  0  0
    3.7837    2.7121    1.3033 C   0  0  0  0  0  0
   -3.2676    2.8200    0.1342 H   0  0  0  0  0  0
   -3.6271   -2.1701    0.0896 H   0  0  0  0  0  0
   -5.6364   -0.7579    0.2071 H   0  0  0  0  0  0
   -5.4666    1.6838    0.2292 H   0  0  0  0  0  0
   -0.4702    2.1967   -0.0403 H   0  0  0  0  0  0
    1.3457    2.0363    0.6840 H   0  0  0  0  0  0
    3.9072    0.7633    0.5294 H   0  0  0  0  0  0
    3.7762    1.1713   -1.8577 H   0  0  0  0  0  0
    3.3435    2.8463   -1.5843 H   0  0  0  0  0  0
    6.0182    1.5370   -0.9755 H   0  0  0  0  0  0
    5.6938    2.7504   -2.1840 H   0  0  0  0  0  0
    6.7903    3.7298   -0.1599 H   0  0  0  0  0  0
    5.2206    4.4397   -0.4426 H   0  0  0  0  0  0
    5.8779    2.2515    1.5884 H   0  0  0  0  0  0
    5.4724    3.9061    1.9583 H   0  0  0  0  0  0
    3.2003    3.6218    1.1514 H   0  0  0  0  0  0
    3.5405    2.3438    2.3011 H   0  0  0  0  0  0
   -1.5236   -5.4954   -1.6875 O   0  0  0  0  0  0
   -0.9083   -4.7090   -0.9716 C   0  0  0  0  0  0
   -1.2195   -3.2807   -0.8834 C   0  0  0  0  0  0
   -0.5243   -2.3974   -0.1135 C   0  0  0  0  0  0
    0.5779   -2.9220    0.6932 C   0  0  0  0  0  0
    0.8403   -4.2408    0.6069 C   0  0  0  0  0  0
    0.1360   -5.1055   -0.1880 N   0  0  0  0  0  0
    0.3744   -6.0856   -0.2264 H   0  0  0  0  0  0
   -2.0434   -2.9293   -1.4870 H   0  0  0  0  0  0
    1.1611   -2.2828    1.3398 H   0  0  0  0  0  0
    1.6272   -4.7409    1.1524 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  2  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 44  1  0  0  0
 39 40  1  0  0  0
 40 41  2  0  0  0
 40 45  1  0  0  0
 41 42  1  0  0  0
 41 46  1  0  0  0
 42 43  1  0  0  0
M  END
> <s_m_entry_id>
7287

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34166.8584822467

> <r_psp_Prime_Solv_GB>
-5192.49970754445

> <r_psp_Prime_Coulomb>
-26533.9832713688

> <r_psp_Prime_vdW>
-4046.65990986934

> <r_psp_Prime_Covalent>
4424.60397797098

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2171.95531687224

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.111720575277

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.230255508517

> <r_psp_Prime_Bond_SGB>
49999.7030442341

> <r_psp_Prime_Angle_Covalent>
2226.91747449067

> <r_psp_Prime_Angle_SGB>
-21682.1608881677

> <r_psp_Prime_Torsion_Covalent>
1729.4562479718

> <r_psp_Prime_NB14_LJ>
4250.13329538596

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25466.4445439748

> <r_psp_Prime_NB14_SGB>
-15599.7649381869

> <r_psp_Prime_NBShort_LJ>
-7882.08247404272

> <r_psp_Prime_NBShort_Lipo>
-2171.95531687224

> <r_psp_Prime_NBShort_Elec>
-53022.607779539

> <r_psp_Prime_NBShort_SGB>
18016.2159211722

> <r_psp_Prime_NBLong_LJ>
-414.710731212578

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1022.17996419534

> <r_psp_Prime_NBLong_SGB>
-1169.48877039787

> <r_psp_Prime_Self_SGB>
-34757.0040761982

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
211

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKFtjSF1jMz1PKVtjSF1bY0hdW25IXTMpYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
3.98376073134038e-005

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
46.201071

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,521835-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
916

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.84461596665014

> <r_i_glide_ligand_efficiency>
-0.353784638666006

> <r_i_glide_ligand_efficiency_sa>
-1.03447255785668

> <r_i_glide_ligand_efficiency_ln>
-2.09643903584824

> <r_i_glide_gscore>
-8.84461596665014

> <r_i_glide_evdw>
-44.7405014038086

> <r_i_glide_ecoul>
-1.11676228046417

> <r_i_glide_energy>
-45.8572636842728

> <r_i_glide_einternal>
2.21497297286987

> <r_i_glide_emodel>
-66.7237719115676

> <i_i_glide_confnum>
37

> <i_i_glide_posenum>
118

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
521835

> <s_rge_R1_s_m_title>
521835

> <s_rge_R1_s_m_entry_id>
16675

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.376

> <s_rge_R1_s_m_smiles>
[*]c1cc(O)ncc1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
281

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
376

> <r_rge_R1_r_sd_MW>
95.0993

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
33.12

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.9538

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Oc1ccccn1

> <i_rge_R1_i_sd_canvasUID>
321

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Oc1ccccn1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
601fd2677c6a8c60c6a8110f24698c5d2aeb768ab46d87ac46e3daef

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-40.2736827623521

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.26922662436846

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.62539736040799

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0141154920958115

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.1858925721672

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
29.2627717374817

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.6926171715204

> <r_psp_Lig_Strain_Energy>
5.09220565586332

> <r_psp_Lig_Strain_Coulomb>
-1.31851440139201

> <r_psp_Lig_Strain_Covalent>
2.62559822852015

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.019513091965434

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.793763014636824

> <r_psp_Lig_Strain_vdW>
2.97184572213298

> <r_psp_Ligand_Energy>
-31.3337587505753

> <r_psp_Ligand_Coulomb>
-69.7982308014805

> <r_psp_Ligand_Covalent>
31.572054789163

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.24479196258927

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-15.2106989193431

> <r_psp_Ligand_vdW>
23.3479081436746

> <r_psp_Complex_Energy>
-34166.8584822467

> <r_psp_Complex_Coulomb>
-26533.9832713688

> <r_psp_Complex_Covalent>
4424.60397797098

> <r_psp_Complex_Hbond>
-550.111720575277

> <r_psp_Complex_Lipo>
-2171.95531687224

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5192.49970754445

> <r_psp_Complex_vdW>
-4046.65990986934

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-45.3658884181641

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.95071222301704

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0141154920955842

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.2054056641277

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.4690087228464

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.6644628936579

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.61094731049408

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.41642096574113

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.54606971955859

> <r_i_glide_lipo>
-4.8846944632147

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.22646382505721

> <r_i_glide_erotb>
0.67108173388182

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
500

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   335.405

> <r_qp_dipole>
    10.227

> <r_qp_SASA>
   633.843

> <r_qp_FOSA>
   237.080

> <r_qp_FISA>
   136.435

> <r_qp_PISA>
   260.328

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1095.825

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0954539

> <r_qp_ACxDN^.5/SA>
   0.0136631

> <r_qp_glob>
   0.8109810

> <r_qp_QPpolrz>
    38.903

> <r_qp_QPlogPC16>
    11.848

> <r_qp_QPlogPoct>
    21.228

> <r_qp_QPlogPw>
    12.821

> <r_qp_QPlogPo/w>
     3.076

> <r_qp_QPlogS>
    -5.446

> <r_qp_CIQPlogS>
    -4.762

> <r_qp_QPlogHERG>
    -5.832

> <r_qp_QPPCaco>
   503.601

> <r_qp_QPlogBB>
    -0.940

> <r_qp_QPPMDCK>
   235.690

> <r_qp_QPlogKp>
    -2.925

> <r_qp_IP(eV)>
     8.458

> <r_qp_EA(eV)>
     0.727

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.415

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    93.320

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    90.345

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00142809430067012

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,521835
                    3D
 Structure written by MMmdl.
 46 49  0  0  1  0            999 V2000
   -3.3470    1.7519    0.1835 C   0  0  0  0  0  0
   -2.2083    0.9433    0.0964 C   0  0  0  0  0  0
   -2.2783   -0.4783    0.0516 C   0  0  0  0  0  0
   -3.5465   -1.0853    0.1058 C   0  0  0  0  0  0
   -4.6826   -0.2832    0.1940 C   0  0  0  0  0  0
   -4.5814    1.1045    0.2308 C   0  0  0  0  0  0
   -0.9246   -0.9713   -0.0410 C   0  0  0  0  0  0
   -0.0760    0.1460   -0.0352 C   0  0  0  0  0  0
   -0.8739    1.2702    0.0317 N   0  0  0  0  0  0
    1.3626    0.2154   -0.1969 C   0  0  0  0  0  0
    1.9338    1.3351    0.2919 N   0  0  0  0  0  0
    1.9954   -0.6960   -0.7317 O   0  0  0  0  0  0
    3.3605    1.6616    0.2410 C   0  0  0  0  0  0
    3.9160    1.9540   -1.1789 C   0  0  0  0  0  0
    5.4066    2.3462   -1.1920 C   0  0  0  0  0  0
    5.7232    3.4748   -0.1973 C   0  0  0  0  0  0
    5.2666    3.1086    1.2238 C   0  0  0  0  0  0
    3.7722    2.7349    1.2782 C   0  0  0  0  0  0
   -3.2834    2.8298    0.2138 H   0  0  0  0  0  0
   -3.6477   -2.1603    0.0822 H   0  0  0  0  0  0
   -5.6581   -0.7455    0.2349 H   0  0  0  0  0  0
   -5.4834    1.6950    0.2988 H   0  0  0  0  0  0
   -0.4825    2.2008    0.0207 H   0  0  0  0  0  0
    1.3322    2.0545    0.6647 H   0  0  0  0  0  0
    3.8871    0.7614    0.5689 H   0  0  0  0  0  0
    3.7716    1.0919   -1.8314 H   0  0  0  0  0  0
    3.3487    2.7778   -1.6150 H   0  0  0  0  0  0
    6.0108    1.4707   -0.9488 H   0  0  0  0  0  0
    5.7010    2.6458   -2.1987 H   0  0  0  0  0  0
    6.7936    3.6840   -0.2011 H   0  0  0  0  0  0
    5.2305    4.3949   -0.5156 H   0  0  0  0  0  0
    5.8621    2.2705    1.5897 H   0  0  0  0  0  0
    5.4654    3.9389    1.9026 H   0  0  0  0  0  0
    3.1958    3.6431    1.0939 H   0  0  0  0  0  0
    3.5217    2.4009    2.2864 H   0  0  0  0  0  0
   -1.7159   -5.0952   -2.0989 O   0  0  0  0  0  0
   -1.0674   -4.4672   -1.2656 C   0  0  0  0  0  0
   -0.0396   -5.0688   -0.4176 C   0  0  0  0  0  0
    0.6533   -4.3625    0.5070 C   0  0  0  0  0  0
    0.3785   -2.9438    0.6735 C   0  0  0  0  0  0
   -0.5694   -2.3885   -0.1176 C   0  0  0  0  0  0
   -1.2578   -3.1322   -1.0514 N   0  0  0  0  0  0
   -1.9595   -2.6937   -1.6290 H   0  0  0  0  0  0
    0.1663   -6.1215   -0.5430 H   0  0  0  0  0  0
    1.4057   -4.8455    1.1128 H   0  0  0  0  0  0
    0.9181   -2.3606    1.4058 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  2  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 44  1  0  0  0
 39 40  1  0  0  0
 39 45  1  0  0  0
 40 41  2  0  0  0
 40 46  1  0  0  0
 41 42  1  0  0  0
 42 43  1  0  0  0
M  END
> <s_m_entry_id>
7354

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34173.6901010117

> <r_psp_Prime_Solv_GB>
-5194.01276243835

> <r_psp_Prime_Coulomb>
-26540.7380105039

> <r_psp_Prime_vdW>
-4047.41748816341

> <r_psp_Prime_Covalent>
4425.10386000027

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2170.27020081658

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.102965102172

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.298789302723

> <r_psp_Prime_Bond_SGB>
49999.865533073

> <r_psp_Prime_Angle_Covalent>
2226.12014190787

> <r_psp_Prime_Angle_SGB>
-21684.3675290046

> <r_psp_Prime_Torsion_Covalent>
1730.68492878968

> <r_psp_Prime_NB14_LJ>
4249.88715666167

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25444.8738894219

> <r_psp_Prime_NB14_SGB>
-15594.5843384622

> <r_psp_Prime_NBShort_LJ>
-7882.51918619734

> <r_psp_Prime_NBShort_Lipo>
-2170.27020081658

> <r_psp_Prime_NBShort_Elec>
-53007.3388768671

> <r_psp_Prime_NBShort_SGB>
18012.0288468945

> <r_psp_Prime_NBLong_LJ>
-414.785458627741

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1021.72697694135

> <r_psp_Prime_NBLong_SGB>
-1170.0407363637

> <r_psp_Prime_Self_SGB>
-34756.9145385754

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
278

> <i_lp_mmshare_version>
53156

> <s_epik_input>
Tz1jMVtjSF1bY0hdW2NIXWMoW25IXTEpLWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0001

> <r_epik_Ionization_Penalty_Charging>
  0.0001

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
7.90799162574137e-005

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
46.064506

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,521835-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
918

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.72272082311946

> <r_i_glide_ligand_efficiency>
-0.348908832924778

> <r_i_glide_ligand_efficiency_sa>
-1.02021561539655

> <r_i_glide_ligand_efficiency_ln>
-2.06754623392879

> <r_i_glide_gscore>
-8.72272082311946

> <r_i_glide_evdw>
-45.4426307678223

> <r_i_glide_ecoul>
-1.02723407745361

> <r_i_glide_energy>
-46.4698648452759

> <r_i_glide_einternal>
2.14606928825378

> <r_i_glide_emodel>
-67.2681818979649

> <i_i_glide_confnum>
37

> <i_i_glide_posenum>
52

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
521835

> <s_rge_R1_s_m_title>
521835

> <s_rge_R1_s_m_entry_id>
16677

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.376

> <s_rge_R1_s_m_smiles>
[*]c1cccc(n1)O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
281

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
376

> <r_rge_R1_r_sd_MW>
95.0993

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
33.12

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.9538

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Oc1ccccn1

> <i_rge_R1_i_sd_canvasUID>
321

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Oc1ccccn1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
8056e8bd2d24c84aeaa41d575ce9fd6e0cc32318d66edabed47106e1

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-41.3129272357764

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.11286060198836

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.02044557105637

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00536001899149596

> <r_psp_MMGBSA_dG_Bind_Lipo>
-18.8123994287193

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
27.3389615626702

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.7417143197094

> <r_psp_Lig_Strain_Energy>
4.87869683033051

> <r_psp_Lig_Strain_Coulomb>
-0.936841268769214

> <r_psp_Lig_Strain_Covalent>
2.02064643916829

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0148068118395616

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.667025210600343

> <r_psp_Lig_Strain_vdW>
3.11305963749154

> <r_psp_Ligand_Energy>
-37.1261330421137

> <r_psp_Ligand_Coulomb>
-76.7093359588911

> <r_psp_Ligand_Covalent>
32.6768886078051

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-0.933169050379242

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-14.7999436384333

> <r_psp_Ligand_vdW>
22.6394269977848

> <r_psp_Complex_Energy>
-34173.6901010117

> <r_psp_Complex_Coulomb>
-26540.7380105039

> <r_psp_Complex_Covalent>
4425.10386000027

> <r_psp_Complex_Hbond>
-550.102965102172

> <r_psp_Complex_Lipo>
-2170.27020081658

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5194.01276243835

> <r_psp_Complex_vdW>
-4047.41748816341

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-46.1916240660503

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.17601933325932

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00536001899126859

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-18.8272062405536

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
26.6719363520715

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.8547739572055

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.65251708943106

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.47877563414659

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.79240180340389

> <r_i_glide_lipo>
-4.88662130211131

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.08096460488081

> <r_i_glide_erotb>
0.67108173388182

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
664

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   335.405

> <r_qp_dipole>
    12.424

> <r_qp_SASA>
   636.760

> <r_qp_FOSA>
   237.485

> <r_qp_FISA>
   118.676

> <r_qp_PISA>
   280.600

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1100.337

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.1402869

> <r_qp_ACxDN^.5/SA>
   0.0136005

> <r_qp_glob>
   0.8094800

> <r_qp_QPpolrz>
    39.277

> <r_qp_QPlogPC16>
    11.910

> <r_qp_QPlogPoct>
    21.914

> <r_qp_QPlogPw>
    12.845

> <r_qp_QPlogPo/w>
     3.250

> <r_qp_QPlogS>
    -5.495

> <r_qp_CIQPlogS>
    -4.762

> <r_qp_QPlogHERG>
    -5.953

> <r_qp_QPPCaco>
   742.161

> <r_qp_QPlogBB>
    -0.765

> <r_qp_QPPMDCK>
   358.405

> <r_qp_QPlogKp>
    -2.526

> <r_qp_IP(eV)>
     8.394

> <r_qp_EA(eV)>
     0.914

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.425

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    88.099

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00319487326539521

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,521835
                    3D
 Structure written by MMmdl.
 46 49  0  0  1  0            999 V2000
   -3.3283    1.7284    0.1064 C   0  0  0  0  0  0
   -2.1843    0.9252    0.0399 C   0  0  0  0  0  0
   -2.2428   -0.4983    0.0196 C   0  0  0  0  0  0
   -3.5095   -1.1096    0.0841 C   0  0  0  0  0  0
   -4.6510   -0.3134    0.1525 C   0  0  0  0  0  0
   -4.5587    1.0748    0.1614 C   0  0  0  0  0  0
   -0.8826   -0.9833   -0.0534 C   0  0  0  0  0  0
   -0.0456    0.1454   -0.0710 C   0  0  0  0  0  0
   -0.8535    1.2625   -0.0235 N   0  0  0  0  0  0
    1.3902    0.2370   -0.2445 C   0  0  0  0  0  0
    1.9526    1.3460    0.2780 N   0  0  0  0  0  0
    2.0291   -0.6477   -0.8155 O   0  0  0  0  0  0
    3.3764    1.6865    0.2324 C   0  0  0  0  0  0
    3.9216    2.0435   -1.1763 C   0  0  0  0  0  0
    5.4123    2.4359   -1.1795 C   0  0  0  0  0  0
    5.7324    3.5233   -0.1412 C   0  0  0  0  0  0
    5.2801    3.1009    1.2660 C   0  0  0  0  0  0
    3.7873    2.7185    1.3106 C   0  0  0  0  0  0
   -3.2712    2.8070    0.1163 H   0  0  0  0  0  0
   -3.6090   -2.1845    0.0899 H   0  0  0  0  0  0
   -5.6235   -0.7812    0.2018 H   0  0  0  0  0  0
   -5.4646    1.6610    0.2151 H   0  0  0  0  0  0
   -0.4704    2.1963   -0.0522 H   0  0  0  0  0  0
    1.3452    2.0473    0.6752 H   0  0  0  0  0  0
    3.9113    0.7770    0.5187 H   0  0  0  0  0  0
    3.7726    1.2123   -1.8665 H   0  0  0  0  0  0
    3.3512    2.8858   -1.5710 H   0  0  0  0  0  0
    6.0176    1.5516   -0.9739 H   0  0  0  0  0  0
    5.7035    2.7755   -2.1745 H   0  0  0  0  0  0
    6.8030    3.7322   -0.1400 H   0  0  0  0  0  0
    5.2396    4.4556   -0.4215 H   0  0  0  0  0  0
    5.8801    2.2522    1.5985 H   0  0  0  0  0  0
    5.4769    3.9057    1.9754 H   0  0  0  0  0  0
    3.2057    3.6304    1.1654 H   0  0  0  0  0  0
    3.5422    2.3429    2.3052 H   0  0  0  0  0  0
    0.4869   -6.3937   -0.0621 O   0  0  0  0  0  0
    0.1851   -5.2038   -0.1126 C   0  0  0  0  0  0
   -0.9456   -4.6877   -0.8833 C   0  0  0  0  0  0
   -1.2884   -3.3758   -0.8935 C   0  0  0  0  0  0
   -0.5130   -2.4007   -0.1258 C   0  0  0  0  0  0
    0.5307   -2.9220    0.5607 C   0  0  0  0  0  0
    0.8821   -4.2476    0.5666 N   0  0  0  0  0  0
    1.6649   -4.5732    1.1142 H   0  0  0  0  0  0
   -1.5230   -5.3905   -1.4656 H   0  0  0  0  0  0
   -2.1263   -3.0536   -1.4940 H   0  0  0  0  0  0
    1.1837   -2.3470    1.2013 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  2  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 44  1  0  0  0
 39 40  1  0  0  0
 39 45  1  0  0  0
 40 41  2  0  0  0
 41 42  1  0  0  0
 41 46  1  0  0  0
 42 43  1  0  0  0
M  END
> <s_m_entry_id>
7284

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34157.2441736185

> <r_psp_Prime_Solv_GB>
-5192.87620663306

> <r_psp_Prime_Coulomb>
-26518.5682105128

> <r_psp_Prime_vdW>
-4049.89132927016

> <r_psp_Prime_Covalent>
4423.97050280329

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.469663917

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.15673210116

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.615185994714

> <r_psp_Prime_Bond_SGB>
49996.3554983232

> <r_psp_Prime_Angle_Covalent>
2226.8261613819

> <r_psp_Prime_Angle_SGB>
-21676.5426906704

> <r_psp_Prime_Torsion_Covalent>
1728.52915542667

> <r_psp_Prime_NB14_LJ>
4249.08739165891

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25524.5118264754

> <r_psp_Prime_NB14_SGB>
-15612.073199841

> <r_psp_Prime_NBShort_LJ>
-7884.20528791297

> <r_psp_Prime_NBShort_Lipo>
-2173.469663917

> <r_psp_Prime_NBShort_Elec>
-53062.7678652776

> <r_psp_Prime_NBShort_SGB>
18023.6626247654

> <r_psp_Prime_NBLong_LJ>
-414.773433016109

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.68782828929

> <r_psp_Prime_NBLong_SGB>
-1167.96573004407

> <r_psp_Prime_Self_SGB>
-34756.3127091661

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
208

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKFtjSF1bbkhdMylbY0hdW2NIXWMzPU8pYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0001

> <r_epik_Ionization_Penalty_Charging>
  0.0001

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
5.92631781643498e-005

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
47.369442

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,521835-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
917

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.61707379718207

> <r_i_glide_ligand_efficiency>
-0.344682951887283

> <r_i_glide_ligand_efficiency_sa>
-1.0078590642966

> <r_i_glide_ligand_efficiency_ln>
-2.04250472279574

> <r_i_glide_gscore>
-8.61707379718207

> <r_i_glide_evdw>
-45.9746131896973

> <r_i_glide_ecoul>
-0.211431846022606

> <r_i_glide_energy>
-46.1860450357199

> <r_i_glide_einternal>
2.70367360115051

> <r_i_glide_emodel>
-66.5905562224281

> <i_i_glide_confnum>
27

> <i_i_glide_posenum>
103

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
521835

> <s_rge_R1_s_m_title>
521835

> <s_rge_R1_s_m_entry_id>
16676

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.376

> <s_rge_R1_s_m_smiles>
[*]c1ccc(O)nc1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
281

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
376

> <r_rge_R1_r_sd_MW>
95.0993

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
33.12

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.9538

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Oc1ccccn1

> <i_rge_R1_i_sd_canvasUID>
321

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Oc1ccccn1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
48a95c973b933175bd963e503414007f548572e84394f38dc2fed8ac

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-43.807611858625

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.81477771139544

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.79560696167664

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0591270179787671

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.502846229504

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.7785621545227

> <r_psp_MMGBSA_dG_Bind_vdW>
-50.0050300158609

> <r_psp_Lig_Strain_Energy>
3.65330134313336

> <r_psp_Lig_Strain_Coulomb>
-1.62952321586148

> <r_psp_Lig_Strain_Covalent>
2.79580782978789

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.00527582997388376

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.809586518700655

> <r_psp_Lig_Strain_vdW>
1.67215438053236

> <r_psp_Ligand_Energy>
-18.1855210260733

> <r_psp_Ligand_Coulomb>
-55.8376188584498

> <r_psp_Ligand_Covalent>
30.7683700202017

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.44218535001964

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-15.1029884249926

> <r_psp_Ligand_vdW>
23.4289015871872

> <r_psp_Complex_Energy>
-34157.2441736185

> <r_psp_Complex_Coulomb>
-26518.5682105128

> <r_psp_Complex_Covalent>
4423.97050280329

> <r_psp_Complex_Hbond>
-550.15673210116

> <r_psp_Complex_Lipo>
-2173.469663917

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5192.87620663306

> <r_psp_Complex_vdW>
-4049.89132927016

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-47.460913201714

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-2.18525449557637

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0591270179785397

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.508122059473

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
27.9689756358239

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-51.6771843963979

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.752304474345

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.6284567115175

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.3837168186844

> <r_i_glide_lipo>
-4.84556300403898

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.11214709063665

> <r_i_glide_erotb>
0.67108173388182

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
855

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   335.405

> <r_qp_dipole>
    11.688

> <r_qp_SASA>
   635.477

> <r_qp_FOSA>
   237.287

> <r_qp_FISA>
   137.992

> <r_qp_PISA>
   260.198

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1096.760

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.1245566

> <r_qp_ACxDN^.5/SA>
   0.0136280

> <r_qp_glob>
   0.8093559

> <r_qp_QPpolrz>
    38.939

> <r_qp_QPlogPC16>
    11.867

> <r_qp_QPlogPoct>
    21.642

> <r_qp_QPlogPw>
    12.835

> <r_qp_QPlogPo/w>
     3.070

> <r_qp_QPlogS>
    -5.473

> <r_qp_CIQPlogS>
    -4.762

> <r_qp_QPlogHERG>
    -5.858

> <r_qp_QPPCaco>
   486.771

> <r_qp_QPlogBB>
    -0.961

> <r_qp_QPPMDCK>
   227.188

> <r_qp_QPlogKp>
    -2.954

> <r_qp_IP(eV)>
     8.173

> <r_qp_EA(eV)>
     0.709

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.416

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    93.018

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    90.377

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00125360245924181

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,521835
                    3D
 Structure written by MMmdl.
 46 49  0  0  1  0            999 V2000
   -3.3549    1.7463    0.2350 C   0  0  0  0  0  0
   -2.2141    0.9426    0.1310 C   0  0  0  0  0  0
   -2.2795   -0.4790    0.0812 C   0  0  0  0  0  0
   -3.5441   -1.0913    0.1502 C   0  0  0  0  0  0
   -4.6821   -0.2943    0.2576 C   0  0  0  0  0  0
   -4.5858    1.0935    0.2974 C   0  0  0  0  0  0
   -0.9250   -0.9660   -0.0315 C   0  0  0  0  0  0
   -0.0799    0.1535   -0.0203 C   0  0  0  0  0  0
   -0.8815    1.2747    0.0540 N   0  0  0  0  0  0
    1.3601    0.2223   -0.1754 C   0  0  0  0  0  0
    1.9258    1.3609    0.2750 N   0  0  0  0  0  0
    2.0008   -0.7095   -0.6642 O   0  0  0  0  0  0
    3.3541    1.6818    0.2368 C   0  0  0  0  0  0
    3.9413    1.9064   -1.1825 C   0  0  0  0  0  0
    5.4350    2.2880   -1.1800 C   0  0  0  0  0  0
    5.7375    3.4596   -0.2320 C   0  0  0  0  0  0
    5.2464    3.1625    1.1939 C   0  0  0  0  0  0
    3.7485    2.8009    1.2308 C   0  0  0  0  0  0
   -3.2955    2.8243    0.2678 H   0  0  0  0  0  0
   -3.6394   -2.1666    0.1191 H   0  0  0  0  0  0
   -5.6549   -0.7608    0.3095 H   0  0  0  0  0  0
   -5.4892    1.6801    0.3795 H   0  0  0  0  0  0
   -0.4937    2.2066    0.0449 H   0  0  0  0  0  0
    1.3193    2.0979    0.6026 H   0  0  0  0  0  0
    3.8696    0.7963    0.6177 H   0  0  0  0  0  0
    3.8049    1.0169   -1.7988 H   0  0  0  0  0  0
    3.3891    2.7128   -1.6675 H   0  0  0  0  0  0
    6.0269    1.4210   -0.8822 H   0  0  0  0  0  0
    5.7546    2.5379   -2.1923 H   0  0  0  0  0  0
    6.8091    3.6624   -0.2216 H   0  0  0  0  0  0
    5.2584    4.3666   -0.6041 H   0  0  0  0  0  0
    5.8271    2.3385    1.6115 H   0  0  0  0  0  0
    5.4361    4.0219    1.8381 H   0  0  0  0  0  0
    3.1822    3.7018    0.9890 H   0  0  0  0  0  0
    3.4721    2.5172    2.2475 H   0  0  0  0  0  0
   -1.8187   -2.7835   -2.1225 O   0  0  0  0  0  0
   -1.0961   -3.2051   -1.2200 C   0  0  0  0  0  0
   -0.5525   -2.3838   -0.1186 C   0  0  0  0  0  0
    0.3091   -2.9089    0.7956 C   0  0  0  0  0  0
    0.6911   -4.3104    0.7279 C   0  0  0  0  0  0
    0.1436   -5.0330   -0.2669 C   0  0  0  0  0  0
   -0.7177   -4.5172   -1.1982 N   0  0  0  0  0  0
   -1.0756   -5.0928   -1.9461 H   0  0  0  0  0  0
    0.7072   -2.2927    1.5894 H   0  0  0  0  0  0
    1.3782   -4.7465    1.4380 H   0  0  0  0  0  0
    0.3466   -6.0798   -0.4400 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  2  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 39 44  1  0  0  0
 40 41  2  0  0  0
 40 45  1  0  0  0
 41 42  1  0  0  0
 41 46  1  0  0  0
 42 43  1  0  0  0
M  END
> <s_m_entry_id>
7371

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34121.822813388

> <r_psp_Prime_Solv_GB>
-5185.21923416335

> <r_psp_Prime_Coulomb>
-26494.4323117516

> <r_psp_Prime_vdW>
-4054.2034947367

> <r_psp_Prime_Covalent>
4430.80423079171

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2171.83076022303

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.688709317492

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.586814404134

> <r_psp_Prime_Bond_SGB>
49992.6595686692

> <r_psp_Prime_Angle_Covalent>
2226.61267065464

> <r_psp_Prime_Angle_SGB>
-21661.7976601674

> <r_psp_Prime_Torsion_Covalent>
1735.60474573294

> <r_psp_Prime_NB14_LJ>
4249.52132071477

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25566.5413044078

> <r_psp_Prime_NB14_SGB>
-15629.2449670838

> <r_psp_Prime_NBShort_LJ>
-7888.68909820847

> <r_psp_Prime_NBShort_Lipo>
-2171.83076022303

> <r_psp_Prime_NBShort_Elec>
-53078.9350361107

> <r_psp_Prime_NBShort_SGB>
18028.3177090504

> <r_psp_Prime_NBLong_LJ>
-415.035717243005

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.96141995124

> <r_psp_Prime_NBLong_SGB>
-1160.30351598696

> <r_psp_Prime_Self_SGB>
-34754.8503686448

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
295

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKGMzPU8pW2NIXVtjSF1bY0hdW25IXTMpYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0001

> <r_epik_Ionization_Penalty_Charging>
  0.0001

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
5.90992814468383e-005

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
53.079112

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,521835-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
915

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-9.03637664945339

> <r_i_glide_ligand_efficiency>
-0.361455065978136

> <r_i_glide_ligand_efficiency_sa>
-1.05690102335296

> <r_i_glide_ligand_efficiency_ln>
-2.14189206427655

> <r_i_glide_gscore>
-9.03637664945339

> <r_i_glide_evdw>
-44.0379219055176

> <r_i_glide_ecoul>
-2.22101616859436

> <r_i_glide_energy>
-46.2589380741119

> <r_i_glide_einternal>
2.74230456352234

> <r_i_glide_emodel>
-68.2451463851087

> <i_i_glide_confnum>
71

> <i_i_glide_posenum>
236

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
521835

> <s_rge_R1_s_m_title>
521835

> <s_rge_R1_s_m_entry_id>
16674

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.376

> <s_rge_R1_s_m_smiles>
[*]c1c(O)nccc1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
281

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
376

> <r_rge_R1_r_sd_MW>
95.0993

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
33.12

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.9538

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Oc1ccccn1

> <i_rge_R1_i_sd_canvasUID>
321

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Oc1ccccn1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
528fb6cbf9c68e6edcadc530a4dae3a3ddfa73d25b2e7752bb338af3

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-44.398858614557

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-12.4751625728204

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.1841298316931

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.591104234311501

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.0142405208312

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
36.1721628334644

> <r_psp_MMGBSA_dG_Bind_vdW>
-53.6746439516673

> <r_psp_Lig_Strain_Energy>
5.86358592180738

> <r_psp_Lig_Strain_Coulomb>
-0.274754117421413

> <r_psp_Lig_Strain_Covalent>
6.18433069980694

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.115801433938076

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.0973210962899316

> <r_psp_Lig_Strain_vdW>
-0.0644709982262697

> <r_psp_Ligand_Energy>
17.8270859603155

> <r_psp_Ligand_Coulomb>
-23.0413352358017

> <r_psp_Ligand_Covalent>
34.2135751386037

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.29188736471898

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-14.8396166342201

> <r_psp_Ligand_vdW>
22.7863500564525

> <r_psp_Complex_Energy>
-34121.822813388

> <r_psp_Complex_Coulomb>
-26494.4323117516

> <r_psp_Complex_Covalent>
4430.80423079171

> <r_psp_Complex_Hbond>
-550.688709317492

> <r_psp_Complex_Lipo>
-2171.83076022303

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5185.21923416335

> <r_psp_Complex_vdW>
-4054.2034947367

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.2624445363181

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-12.2004084554392

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.591104234311274

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.1300419547642

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
36.2694839297565

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-53.6101729534453

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.77595434458228

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.66393151687342

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.5238600180758

> <r_i_glide_lipo>
-5.08245188818877

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.08995797458141

> <r_i_glide_erotb>
0.67108173388182

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
282

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   335.405

> <r_qp_dipole>
     5.281

> <r_qp_SASA>
   634.520

> <r_qp_FOSA>
   239.786

> <r_qp_FISA>
   111.611

> <r_qp_PISA>
   283.123

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1096.521

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0254311

> <r_qp_ACxDN^.5/SA>
   0.0136485

> <r_qp_glob>
   0.8104588

> <r_qp_QPpolrz>
    39.148

> <r_qp_QPlogPC16>
    11.841

> <r_qp_QPlogPoct>
    20.266

> <r_qp_QPlogPw>
    12.809

> <r_qp_QPlogPo/w>
     3.279

> <r_qp_QPlogS>
    -5.457

> <r_qp_CIQPlogS>
    -4.762

> <r_qp_QPlogHERG>
    -5.949

> <r_qp_QPPCaco>
   865.956

> <r_qp_QPlogBB>
    -0.690

> <r_qp_QPPMDCK>
   423.439

> <r_qp_QPlogKp>
    -2.387

> <r_qp_IP(eV)>
     8.130

> <r_qp_EA(eV)>
     0.438

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.416

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    86.942

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00479954010341619

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,521853
                    3D
 Structure written by MMmdl.
 46 49  0  0  1  0            999 V2000
   -3.3589    1.7680    0.3063 C   0  0  0  0  0  0
   -2.2211    0.9639    0.1766 C   0  0  0  0  0  0
   -2.2917   -0.4547    0.0820 C   0  0  0  0  0  0
   -3.5574   -1.0650    0.1306 C   0  0  0  0  0  0
   -4.6932   -0.2680    0.2617 C   0  0  0  0  0  0
   -4.5922    1.1178    0.3463 C   0  0  0  0  0  0
   -0.9431   -0.9470   -0.0486 C   0  0  0  0  0  0
   -0.0947    0.1672   -0.0024 C   0  0  0  0  0  0
   -0.8875    1.2915    0.1091 N   0  0  0  0  0  0
    1.3467    0.2226   -0.1485 C   0  0  0  0  0  0
    1.9192    1.3661    0.2803 N   0  0  0  0  0  0
    1.9831   -0.7248   -0.6125 O   0  0  0  0  0  0
    3.3500    1.6758    0.2409 C   0  0  0  0  0  0
    3.9445    1.8591   -1.1815 C   0  0  0  0  0  0
    5.4391    2.2358   -1.1831 C   0  0  0  0  0  0
    5.7395    3.4345   -0.2692 C   0  0  0  0  0  0
    5.2434    3.1800    1.1632 C   0  0  0  0  0  0
    3.7455    2.8189    1.2071 C   0  0  0  0  0  0
   -3.2952    2.8440    0.3734 H   0  0  0  0  0  0
   -3.6546   -2.1387    0.0637 H   0  0  0  0  0  0
   -5.6677   -0.7326    0.2963 H   0  0  0  0  0  0
   -5.4938    1.7043    0.4452 H   0  0  0  0  0  0
   -0.4937    2.2209    0.1300 H   0  0  0  0  0  0
    1.3167    2.1162    0.5842 H   0  0  0  0  0  0
    3.8592    0.7977    0.6469 H   0  0  0  0  0  0
    3.8082    0.9530   -1.7733 H   0  0  0  0  0  0
    3.3970    2.6535   -1.6913 H   0  0  0  0  0  0
    6.0271    1.3770   -0.8558 H   0  0  0  0  0  0
    5.7649    2.4542   -2.2009 H   0  0  0  0  0  0
    6.8114    3.6362   -0.2609 H   0  0  0  0  0  0
    5.2626    4.3304   -0.6701 H   0  0  0  0  0  0
    5.8232    2.3698    1.6081 H   0  0  0  0  0  0
    5.4301    4.0592    1.7813 H   0  0  0  0  0  0
    3.1807    3.7142    0.9420 H   0  0  0  0  0  0
    3.4677    2.5605    2.2300 H   0  0  0  0  0  0
   -1.6327   -2.8218   -2.2564 O   0  5  0  0  0  0
   -0.9390   -3.2321   -1.2687 C   0  0  0  0  0  0
   -0.5650   -2.3952   -0.1886 C   0  0  0  0  0  0
    0.2165   -2.9399    0.8431 C   0  0  0  0  0  0
    0.6090   -4.2777    0.7911 C   0  0  0  0  0  0
    0.2301   -5.0354   -0.2536 N   0  3  0  0  0  0
   -0.5195   -4.5686   -1.2697 C   0  0  0  0  0  0
    0.5210   -2.3295    1.6815 H   0  0  0  0  0  0
    1.2115   -4.7681    1.5413 H   0  0  0  0  0  0
   -0.7438   -5.2900   -2.0436 H   0  0  0  0  0  0
    0.5248   -6.0014   -0.2786 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 42  2  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 39 43  1  0  0  0
 40 41  2  0  0  0
 40 44  1  0  0  0
 41 42  1  0  0  0
 41 46  1  0  0  0
 42 45  1  0  0  0
M  CHG  2  36  -1  41   1
M  END
> <s_m_entry_id>
7442

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34105.9007111622

> <r_psp_Prime_Solv_GB>
-5166.242887075

> <r_psp_Prime_Coulomb>
-26490.8876451458

> <r_psp_Prime_vdW>
-4051.98738344029

> <r_psp_Prime_Covalent>
4420.50775760851

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2170.8965578295

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.141461292591

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.640580098885

> <r_psp_Prime_Bond_SGB>
49982.2386819237

> <r_psp_Prime_Angle_Covalent>
2223.35322194748

> <r_psp_Prime_Angle_SGB>
-21655.5389804086

> <r_psp_Prime_Torsion_Covalent>
1728.51395556215

> <r_psp_Prime_NB14_LJ>
4249.40271066265

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25585.2608149239

> <r_psp_Prime_NB14_SGB>
-15634.8281938584

> <r_psp_Prime_NBShort_LJ>
-7886.34293465241

> <r_psp_Prime_NBShort_Lipo>
-2170.8965578295

> <r_psp_Prime_NBShort_Elec>
-53080.7217075427

> <r_psp_Prime_NBShort_SGB>
18039.0903312717

> <r_psp_Prime_NBLong_LJ>
-415.047159450529

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1004.57324747297

> <r_psp_Prime_NBLong_SGB>
-1146.82136410389

> <r_psp_Prime_Self_SGB>
-34750.3833618995

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
366

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKGMzW09IXSlbY0hdW2NIXW5bY0hdMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0145

> <r_epik_Ionization_Penalty_Charging>
  0.0145

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.0144506039429827

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
2

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
46.068194

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,521853-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
920

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.54637421090211

> <r_i_glide_ligand_efficiency>
-0.341854968436084

> <r_i_glide_ligand_efficiency_sa>
-0.999589990530792

> <r_i_glide_ligand_efficiency_ln>
-2.02574680215176

> <r_i_glide_gscore>
-8.54637421090211

> <r_i_glide_evdw>
-44.0378112792969

> <r_i_glide_ecoul>
-2.30842733383179

> <r_i_glide_energy>
-46.3462386131287

> <r_i_glide_einternal>
3.10784029960632

> <r_i_glide_emodel>
-67.0434634886464

> <i_i_glide_confnum>
25

> <i_i_glide_posenum>
66

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
521853

> <s_rge_R1_s_m_title>
521853

> <s_rge_R1_s_m_entry_id>
16679

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.377

> <s_rge_R1_s_m_smiles>
[*]c1c(O)cncc1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
282

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
377

> <r_rge_R1_r_sd_MW>
95.0993

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
33.12

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.412

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Oc1cccnc1

> <i_rge_R1_i_sd_canvasUID>
322

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Oc1cccnc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
2214a1e6383f9cb4aad354b1739bc38b57c2520e15d636ecfcfc129c

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-34.1030175912383

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-22.8493212502217

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.18005026108403

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0438562094103645

> <r_psp_MMGBSA_dG_Bind_Lipo>
-19.0799526931246

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
55.4273732202637

> <r_psp_MMGBSA_dG_Bind_vdW>
-50.7373109197342

> <r_psp_Lig_Strain_Energy>
4.64833144553535

> <r_psp_Lig_Strain_Coulomb>
1.26226768780173

> <r_psp_Lig_Strain_Covalent>
3.1802511291971

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0722050693433156

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.897818098358428

> <r_psp_Lig_Strain_vdW>
1.03142565755161

> <r_psp_Ligand_Energy>
23.453347162851

> <r_psp_Ligand_Coulomb>
-9.12250995253697

> <r_psp_Ligand_Covalent>
26.9211815260165

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.29197279889309

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-15.1184799326746

> <r_psp_Ligand_vdW>
22.0651283209392

> <r_psp_Complex_Energy>
-34105.9007111622

> <r_psp_Complex_Coulomb>
-26490.8876451458

> <r_psp_Complex_Covalent>
4420.50775760851

> <r_psp_Complex_Hbond>
-550.141461292591

> <r_psp_Complex_Lipo>
-2170.8965578295

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5166.242887075

> <r_psp_Complex_vdW>
-4051.98738344029

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-38.7513490367201

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-24.1115889380635

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0438562094101371

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-19.152157762463

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
56.3251913186241

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-51.7687365772904

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.36412070364953

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.0461810554743

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.08343715409156

> <r_i_glide_lipo>
-4.42277257565018

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.24652870509414

> <r_i_glide_erotb>
0.67108173388182

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
998

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   335.405

> <r_qp_dipole>
    10.458

> <r_qp_SASA>
   637.726

> <r_qp_FOSA>
   239.900

> <r_qp_FISA>
   110.830

> <r_qp_PISA>
   286.996

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1102.075

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.0992335

> <r_qp_ACxDN^.5/SA>
   0.0129009

> <r_qp_glob>
   0.8091054

> <r_qp_QPpolrz>
    38.766

> <r_qp_QPlogPC16>
    11.917

> <r_qp_QPlogPoct>
    20.974

> <r_qp_QPlogPw>
    12.371

> <r_qp_QPlogPo/w>
     3.413

> <r_qp_QPlogS>
    -5.411

> <r_qp_CIQPlogS>
    -4.846

> <r_qp_QPlogHERG>
    -5.990

> <r_qp_QPPCaco>
   880.852

> <r_qp_QPlogBB>
    -0.746

> <r_qp_QPPMDCK>
   431.317

> <r_qp_QPlogKp>
    -2.263

> <r_qp_IP(eV)>
     8.614

> <r_qp_EA(eV)>
     0.766

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.424

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    80.717

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00709796809047835

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,521853
                    3D
 Structure written by MMmdl.
 46 49  0  0  1  0            999 V2000
   -3.3324    1.7416    0.1778 C   0  0  0  0  0  0
   -2.1900    0.9386    0.0872 C   0  0  0  0  0  0
   -2.2511   -0.4832    0.0396 C   0  0  0  0  0  0
   -3.5164   -1.0959    0.0942 C   0  0  0  0  0  0
   -4.6569   -0.3003    0.1857 C   0  0  0  0  0  0
   -4.5631    1.0877    0.2257 C   0  0  0  0  0  0
   -0.8965   -0.9744   -0.0537 C   0  0  0  0  0  0
   -0.0574    0.1507   -0.0447 C   0  0  0  0  0  0
   -0.8587    1.2719    0.0221 N   0  0  0  0  0  0
    1.3813    0.2274   -0.2014 C   0  0  0  0  0  0
    1.9446    1.3525    0.2840 N   0  0  0  0  0  0
    2.0224   -0.6842   -0.7260 O   0  0  0  0  0  0
    3.3702    1.6850    0.2435 C   0  0  0  0  0  0
    3.9390    1.9651   -1.1736 C   0  0  0  0  0  0
    5.4274    2.3662   -1.1750 C   0  0  0  0  0  0
    5.7269    3.5075   -0.1897 C   0  0  0  0  0  0
    5.2583    3.1532    1.2306 C   0  0  0  0  0  0
    3.7655    2.7715    1.2732 C   0  0  0  0  0  0
   -3.2740    2.8196    0.2102 H   0  0  0  0  0  0
   -3.6127   -2.1712    0.0683 H   0  0  0  0  0  0
   -5.6296   -0.7683    0.2267 H   0  0  0  0  0  0
   -5.4677    1.6738    0.2962 H   0  0  0  0  0  0
   -0.4711    2.2040    0.0117 H   0  0  0  0  0  0
    1.3364    2.0737    0.6426 H   0  0  0  0  0  0
    3.8977    0.7909    0.5863 H   0  0  0  0  0  0
    3.8072    1.0950   -1.8180 H   0  0  0  0  0  0
    3.3720    2.7804   -1.6254 H   0  0  0  0  0  0
    6.0344    1.4972   -0.9156 H   0  0  0  0  0  0
    5.7307    2.6570   -2.1818 H   0  0  0  0  0  0
    6.7959    3.7237   -0.1851 H   0  0  0  0  0  0
    5.2316    4.4208   -0.5228 H   0  0  0  0  0  0
    5.8547    2.3226    1.6114 H   0  0  0  0  0  0
    5.4454    3.9918    1.9025 H   0  0  0  0  0  0
    3.1860    3.6745    1.0729 H   0  0  0  0  0  0
    3.5062    2.4470    2.2821 H   0  0  0  0  0  0
   -1.4453   -5.4520   -1.8155 O   0  5  0  0  0  0
   -0.8456   -4.6497   -1.0348 C   0  0  0  0  0  0
   -1.1913   -3.2913   -0.9994 C   0  0  0  0  0  0
   -0.5164   -2.4182   -0.1325 C   0  0  0  0  0  0
    0.4829   -2.9414    0.6978 C   0  0  0  0  0  0
    0.7906   -4.2512    0.6332 N   0  3  0  0  0  0
    0.1708   -5.1150   -0.1943 C   0  0  0  0  0  0
   -1.9719   -2.9045   -1.6414 H   0  0  0  0  0  0
    1.0506   -2.3625    1.4116 H   0  0  0  0  0  0
    0.5158   -6.1384   -0.1416 H   0  0  0  0  0  0
    1.5200   -4.6033    1.2368 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 42  2  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 43  1  0  0  0
 39 40  1  0  0  0
 40 41  2  0  0  0
 40 44  1  0  0  0
 41 42  1  0  0  0
 41 46  1  0  0  0
 42 45  1  0  0  0
M  CHG  2  36  -1  41   1
M  END
> <s_m_entry_id>
7370

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34133.9672894794

> <r_psp_Prime_Solv_GB>
-5177.37397789452

> <r_psp_Prime_Coulomb>
-26506.3582674006

> <r_psp_Prime_vdW>
-4053.39986916531

> <r_psp_Prime_Covalent>
4419.18688257054

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2169.13641425546

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.633109346498

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.076327205898

> <r_psp_Prime_Bond_SGB>
49979.5370570021

> <r_psp_Prime_Angle_Covalent>
2222.54257253997

> <r_psp_Prime_Angle_SGB>
-21661.8296893813

> <r_psp_Prime_Torsion_Covalent>
1728.56798282467

> <r_psp_Prime_NB14_LJ>
4247.97449178433

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25524.5983189891

> <r_psp_Prime_NB14_SGB>
-15615.5871007332

> <r_psp_Prime_NBShort_LJ>
-7886.18413223164

> <r_psp_Prime_NBShort_Lipo>
-2169.13641425546

> <r_psp_Prime_NBShort_Elec>
-53040.9243650864

> <r_psp_Prime_NBShort_SGB>
18022.7885987393

> <r_psp_Prime_NBLong_LJ>
-415.190228718001

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1009.9677786968

> <r_psp_Prime_NBLong_SGB>
-1154.53147422811

> <r_psp_Prime_Self_SGB>
-34747.7513692934

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
294

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKFtjSF1jM1tPSF0pW2NIXW5bY0hdMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0185

> <r_epik_Ionization_Penalty_Charging>
  0.0185

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.0184850688108983

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
2

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
38.635685

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,521853-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
921

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.55539357301908

> <r_i_glide_ligand_efficiency>
-0.342215742920763

> <r_i_glide_ligand_efficiency_sa>
-1.00064490152236

> <r_i_glide_ligand_efficiency_ln>
-2.02788466126195

> <r_i_glide_gscore>
-8.55539357301908

> <r_i_glide_evdw>
-42.8332176208496

> <r_i_glide_ecoul>
-3.01568126678467

> <r_i_glide_energy>
-45.8488988876343

> <r_i_glide_einternal>
5.6031289100647

> <r_i_glide_emodel>
-66.5506129042242

> <i_i_glide_confnum>
55

> <i_i_glide_posenum>
400

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
521853

> <s_rge_R1_s_m_title>
521853

> <s_rge_R1_s_m_entry_id>
16680

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.377

> <s_rge_R1_s_m_smiles>
[*]c1cc(O)cnc1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
282

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
377

> <r_rge_R1_r_sd_MW>
95.0993

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
33.12

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.412

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Oc1cccnc1

> <i_rge_R1_i_sd_canvasUID>
322

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Oc1cccnc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
d1368c57d21f7f372e55681fc9e1274b1b0fbe5f50db904c9e1405d7

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-36.7425246830899

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-16.4325926511337

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.78855655288953

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.535504263317307

> <r_psp_MMGBSA_dG_Bind_Lipo>
-17.6331865994375

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
45.6408842051424

> <r_psp_MMGBSA_dG_Bind_vdW>
-51.5706819271477

> <r_psp_Lig_Strain_Energy>
4.99118560891515

> <r_psp_Lig_Strain_Coulomb>
1.82362755360966

> <r_psp_Lig_Strain_Covalent>
3.78875742100137

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0630834352947

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.535190235846002

> <r_psp_Lig_Strain_vdW>
-0.149092565144599

> <r_psp_Ligand_Energy>
-1.97372406248198

> <r_psp_Ligand_Coulomb>
-31.0098608064366

> <r_psp_Ligand_Covalent>
24.9918001962439

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-0.978595318543831

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-16.4630817370727

> <r_psp_Ligand_vdW>
21.4860136033273

> <r_psp_Complex_Energy>
-34133.9672894794

> <r_psp_Complex_Coulomb>
-26506.3582674006

> <r_psp_Complex_Covalent>
4419.18688257054

> <r_psp_Complex_Hbond>
-550.633109346498

> <r_psp_Complex_Lipo>
-2169.13641425546

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5177.37397789452

> <r_psp_Complex_vdW>
-4053.39986916531

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-41.7337102919555

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-18.2562202047848

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.53550426331708

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-17.6962700347271

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
46.1760744409903

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-51.4215893620076

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.46970098732359

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.20455148098539

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.70907943450498

> <r_i_glide_lipo>
-4.49960239795745

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.13285983788327

> <r_i_glide_erotb>
0.67108173388182

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
976

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   335.405

> <r_qp_dipole>
     8.615

> <r_qp_SASA>
   638.047

> <r_qp_FOSA>
   239.589

> <r_qp_FISA>
   126.147

> <r_qp_PISA>
   272.312

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1100.219

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.0674577

> <r_qp_ACxDN^.5/SA>
   0.0128944

> <r_qp_glob>
   0.8077899

> <r_qp_QPpolrz>
    38.551

> <r_qp_QPlogPC16>
    11.903

> <r_qp_QPlogPoct>
    20.510

> <r_qp_QPlogPw>
    12.376

> <r_qp_QPlogPo/w>
     3.278

> <r_qp_QPlogS>
    -5.417

> <r_qp_CIQPlogS>
    -4.846

> <r_qp_QPlogHERG>
    -5.941

> <r_qp_QPPCaco>
   630.451

> <r_qp_QPlogBB>
    -0.906

> <r_qp_QPPMDCK>
   300.467

> <r_qp_QPlogKp>
    -2.597

> <r_qp_IP(eV)>
     8.437

> <r_qp_EA(eV)>
     0.673

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.419

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    96.246

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    81.140

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00324843508609045

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,521853
                    3D
 Structure written by MMmdl.
 46 49  0  0  1  0            999 V2000
   -3.3417    1.7729    0.2200 C   0  0  0  0  0  0
   -2.2069    0.9616    0.1092 C   0  0  0  0  0  0
   -2.2793   -0.4592    0.0494 C   0  0  0  0  0  0
   -3.5485   -1.0618    0.1242 C   0  0  0  0  0  0
   -4.6814   -0.2585    0.2390 C   0  0  0  0  0  0
   -4.5766    1.1284    0.2833 C   0  0  0  0  0  0
   -0.9293   -0.9601   -0.0711 C   0  0  0  0  0  0
   -0.0813    0.1592   -0.0435 C   0  0  0  0  0  0
   -0.8739    1.2855    0.0363 N   0  0  0  0  0  0
    1.3595    0.2252   -0.1944 C   0  0  0  0  0  0
    1.9280    1.3546    0.2751 N   0  0  0  0  0  0
    1.9985   -0.7007   -0.6962 O   0  0  0  0  0  0
    3.3564    1.6751    0.2406 C   0  0  0  0  0  0
    3.9417    1.9219   -1.1759 C   0  0  0  0  0  0
    5.4338    2.3093   -1.1699 C   0  0  0  0  0  0
    5.7317    3.4689   -0.2062 C   0  0  0  0  0  0
    5.2467    3.1480    1.2165 C   0  0  0  0  0  0
    3.7510    2.7777    1.2532 C   0  0  0  0  0  0
   -3.2742    2.8502    0.2589 H   0  0  0  0  0  0
   -3.6528   -2.1362    0.0935 H   0  0  0  0  0  0
   -5.6567   -0.7196    0.2943 H   0  0  0  0  0  0
   -5.4758    1.7204    0.3713 H   0  0  0  0  0  0
   -0.4798    2.2149    0.0343 H   0  0  0  0  0  0
    1.3232    2.0863    0.6170 H   0  0  0  0  0  0
    3.8731    0.7837    0.6060 H   0  0  0  0  0  0
    3.8080    1.0406   -1.8046 H   0  0  0  0  0  0
    3.3867    2.7335   -1.6490 H   0  0  0  0  0  0
    6.0304    1.4414   -0.8846 H   0  0  0  0  0  0
    5.7512    2.5745   -2.1792 H   0  0  0  0  0  0
    6.8021    3.6780   -0.1954 H   0  0  0  0  0  0
    5.2460    4.3781   -0.5640 H   0  0  0  0  0  0
    5.8334    2.3212    1.6199 H   0  0  0  0  0  0
    5.4335    3.9989    1.8729 H   0  0  0  0  0  0
    3.1801    3.6808    1.0309 H   0  0  0  0  0  0
    3.4810    2.4740    2.2657 H   0  0  0  0  0  0
   -1.8876   -3.0657   -2.0183 O   0  5  0  0  0  0
   -1.0486   -3.3674   -1.1076 C   0  0  0  0  0  0
   -0.5812   -4.6897   -1.0424 C   0  0  0  0  0  0
    0.3675   -5.0486   -0.0824 C   0  0  0  0  0  0
    0.8410   -4.0802    0.8008 C   0  0  0  0  0  0
    0.3693   -2.8223    0.7139 N   0  3  0  0  0  0
   -0.5518   -2.4138   -0.1878 C   0  0  0  0  0  0
   -0.9347   -5.4474   -1.7298 H   0  0  0  0  0  0
    0.7338   -6.0633   -0.0301 H   0  0  0  0  0  0
    1.5763   -4.2596    1.5711 H   0  0  0  0  0  0
    0.7276   -2.1365    1.3628 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 42  2  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 43  1  0  0  0
 39 40  1  0  0  0
 39 44  1  0  0  0
 40 41  2  0  0  0
 40 45  1  0  0  0
 41 42  1  0  0  0
 41 46  1  0  0  0
M  CHG  2  36  -1  41   1
M  END
> <s_m_entry_id>
7593

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34102.322012514

> <r_psp_Prime_Solv_GB>
-5170.80755327953

> <r_psp_Prime_Coulomb>
-26483.6572230683

> <r_psp_Prime_vdW>
-4053.71349971675

> <r_psp_Prime_Covalent>
4424.25383851876

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2171.98941974922

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.15562123139

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.65990160316

> <r_psp_Prime_Bond_SGB>
49971.0675832636

> <r_psp_Prime_Angle_Covalent>
2221.63040824137

> <r_psp_Prime_Angle_SGB>
-21648.5849702457

> <r_psp_Prime_Torsion_Covalent>
1733.96352867423

> <r_psp_Prime_NB14_LJ>
4248.54419313328

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25585.0714394555

> <r_psp_Prime_NB14_SGB>
-15632.0772454332

> <r_psp_Prime_NBShort_LJ>
-7887.19099446776

> <r_psp_Prime_NBShort_Lipo>
-2171.98941974922

> <r_psp_Prime_NBShort_Elec>
-53074.6236240837

> <r_psp_Prime_NBShort_SGB>
18031.61882197

> <r_psp_Prime_NBLong_LJ>
-415.066698382274

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1005.89496155991

> <r_psp_Prime_NBLong_SGB>
-1149.36953496539

> <r_psp_Prime_Self_SGB>
-34743.4622078688

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
517

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W09IXWMxW2NIXVtjSF1bY0hdbmMxLWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0211

> <r_epik_Ionization_Penalty_Charging>
  0.0211

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.0211187856556711

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
2

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
49.152681

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,521853-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
923

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.81521093798503

> <r_i_glide_ligand_efficiency>
-0.352608437519401

> <r_i_glide_ligand_efficiency_sa>
-1.031033324844

> <r_i_glide_ligand_efficiency_ln>
-2.08946916285701

> <r_i_glide_gscore>
-8.81521093798503

> <r_i_glide_evdw>
-44.0156478881836

> <r_i_glide_ecoul>
-1.64858794212341

> <r_i_glide_energy>
-45.664235830307

> <r_i_glide_einternal>
2.95721340179443

> <r_i_glide_emodel>
-66.9921146770612

> <i_i_glide_confnum>
39

> <i_i_glide_posenum>
81

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
521853

> <s_rge_R1_s_m_title>
521853

> <s_rge_R1_s_m_entry_id>
16682

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.377

> <s_rge_R1_s_m_smiles>
[*]c1c(O)cccn1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
282

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
377

> <r_rge_R1_r_sd_MW>
95.0993

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
33.12

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.412

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Oc1cccnc1

> <i_rge_R1_i_sd_canvasUID>
322

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Oc1cccnc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
6a1eb668893dc4d305194847c33dc0df8ea412a7d84d9b3e4cf96328

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-37.2865044378414

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-23.4544445749925

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.28349102189622

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0580161482095036

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.4037961649115

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
52.9860021521217

> <r_psp_MMGBSA_dG_Bind_vdW>
-51.6397407236568

> <r_psp_Lig_Strain_Energy>
4.85856202883772

> <r_psp_Lig_Strain_Coulomb>
-1.01902966807558

> <r_psp_Lig_Strain_Covalent>
5.28369189001064

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0712143919007447

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.0913493354542538

> <r_psp_Lig_Strain_vdW>
0.614034750456153

> <r_psp_Ligand_Energy>
30.2155326576573

> <r_psp_Ligand_Coulomb>
-1.28696455029841

> <r_psp_Ligand_Covalent>
28.5638216754511

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.06099124682547

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-17.2417750690655

> <r_psp_Ligand_vdW>
21.2414418483955

> <r_psp_Complex_Energy>
-34102.322012514

> <r_psp_Complex_Coulomb>
-26483.6572230683

> <r_psp_Complex_Covalent>
4424.25383851876

> <r_psp_Complex_Hbond>
-550.15562123139

> <r_psp_Complex_Lipo>
-2171.98941974922

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5170.80755327953

> <r_psp_Complex_vdW>
-4053.71349971675

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-42.1450664666336

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-22.435414906955

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0580161482092763

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.4750105568069

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
53.0773514875773

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-52.2537754741174

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.49146017751365

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.23719026627048

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.83801893813886

> <r_i_glide_lipo>
-5.03081327093474

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.00740881520442

> <r_i_glide_erotb>
0.67108173388182

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
542

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   335.405

> <r_qp_dipole>
     3.646

> <r_qp_SASA>
   642.458

> <r_qp_FOSA>
   239.779

> <r_qp_FISA>
    94.652

> <r_qp_PISA>
   308.028

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1106.376

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.250

> <r_qp_dip^2/V>
   0.0120170

> <r_qp_ACxDN^.5/SA>
   0.0114579

> <r_qp_glob>
   0.8052336

> <r_qp_QPpolrz>
    39.139

> <r_qp_QPlogPC16>
    11.993

> <r_qp_QPlogPoct>
    19.579

> <r_qp_QPlogPw>
    11.923

> <r_qp_QPlogPo/w>
     3.758

> <r_qp_QPlogS>
    -5.619

> <r_qp_CIQPlogS>
    -5.015

> <r_qp_QPlogHERG>
    -6.152

> <r_qp_QPPCaco>
  1254.056

> <r_qp_QPlogBB>
    -0.591

> <r_qp_QPPMDCK>
   631.857

> <r_qp_QPlogKp>
    -1.891

> <r_qp_IP(eV)>
     8.188

> <r_qp_EA(eV)>
     0.373

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.508

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    77.058

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.010378667047315

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,521853
                    3D
 Structure written by MMmdl.
 46 49  0  0  1  0            999 V2000
   -3.3371    1.7524    0.1381 C   0  0  0  0  0  0
   -2.1959    0.9473    0.0512 C   0  0  0  0  0  0
   -2.2586   -0.4751    0.0187 C   0  0  0  0  0  0
   -3.5243   -1.0857    0.0912 C   0  0  0  0  0  0
   -4.6634   -0.2879    0.1808 C   0  0  0  0  0  0
   -4.5682    1.1004    0.2014 C   0  0  0  0  0  0
   -0.9044   -0.9689   -0.0853 C   0  0  0  0  0  0
   -0.0653    0.1556   -0.0785 C   0  0  0  0  0  0
   -0.8645    1.2784   -0.0204 N   0  0  0  0  0  0
    1.3724    0.2319   -0.2381 C   0  0  0  0  0  0
    1.9403    1.3417    0.2767 N   0  0  0  0  0  0
    2.0077   -0.6654   -0.7933 O   0  0  0  0  0  0
    3.3663    1.6725    0.2363 C   0  0  0  0  0  0
    3.9232    2.0009   -1.1751 C   0  0  0  0  0  0
    5.4132    2.3954   -1.1753 C   0  0  0  0  0  0
    5.7228    3.5044   -0.1573 C   0  0  0  0  0  0
    5.2654    3.1060    1.2552 C   0  0  0  0  0  0
    3.7732    2.7211    1.3000 C   0  0  0  0  0  0
   -3.2774    2.8308    0.1582 H   0  0  0  0  0  0
   -3.6230   -2.1609    0.0811 H   0  0  0  0  0  0
   -5.6365   -0.7537    0.2356 H   0  0  0  0  0  0
   -5.4721    1.6880    0.2706 H   0  0  0  0  0  0
   -0.4750    2.2097   -0.0377 H   0  0  0  0  0  0
    1.3361    2.0513    0.6639 H   0  0  0  0  0  0
    3.8948    0.7658    0.5425 H   0  0  0  0  0  0
    3.7811    1.1551   -1.8491 H   0  0  0  0  0  0
    3.3555    2.8345   -1.5917 H   0  0  0  0  0  0
    6.0180    1.5164   -0.9466 H   0  0  0  0  0  0
    5.7115    2.7151   -2.1746 H   0  0  0  0  0  0
    6.7920    3.7190   -0.1553 H   0  0  0  0  0  0
    5.2257    4.4279   -0.4581 H   0  0  0  0  0  0
    5.8657    2.2649    1.6054 H   0  0  0  0  0  0
    5.4572    3.9239    1.9508 H   0  0  0  0  0  0
    3.1915    3.6302    1.1385 H   0  0  0  0  0  0
    3.5256    2.3600    2.2994 H   0  0  0  0  0  0
    0.1988   -6.3948   -0.4266 O   0  5  0  0  0  0
   -0.0136   -5.1471   -0.3231 C   0  0  0  0  0  0
    0.7777   -4.3525    0.5172 C   0  0  0  0  0  0
    0.5196   -2.9812    0.6140 C   0  0  0  0  0  0
   -0.5167   -2.4127   -0.1381 C   0  0  0  0  0  0
   -1.2599   -3.2216   -0.9241 N   0  3  0  0  0  0
   -1.0494   -4.5474   -1.0470 C   0  0  0  0  0  0
    1.5847   -4.7782    1.0985 H   0  0  0  0  0  0
    1.1205   -2.3689    1.2702 H   0  0  0  0  0  0
   -1.7210   -5.0647   -1.7181 H   0  0  0  0  0  0
   -2.0142   -2.8071   -1.4525 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 42  2  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 43  1  0  0  0
 39 40  1  0  0  0
 39 44  1  0  0  0
 40 41  2  0  0  0
 41 42  1  0  0  0
 41 46  1  0  0  0
 42 45  1  0  0  0
M  CHG  2  36  -1  41   1
M  END
> <s_m_entry_id>
7527

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34123.6077415267

> <r_psp_Prime_Solv_GB>
-5172.85185299595

> <r_psp_Prime_Coulomb>
-26499.4485467484

> <r_psp_Prime_vdW>
-4056.52166615076

> <r_psp_Prime_Covalent>
4423.20986784661

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2171.58318193609

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.159827554609

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.129751532962

> <r_psp_Prime_Bond_SGB>
49974.6707075751

> <r_psp_Prime_Angle_Covalent>
2221.39570713857

> <r_psp_Prime_Angle_SGB>
-21654.3634919746

> <r_psp_Prime_Torsion_Covalent>
1733.68440917508

> <r_psp_Prime_NB14_LJ>
4247.21217657389

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25566.5322198439

> <r_psp_Prime_NB14_SGB>
-15627.5889308197

> <r_psp_Prime_NBShort_LJ>
-7888.63614495577

> <r_psp_Prime_NBShort_Lipo>
-2171.58318193609

> <r_psp_Prime_NBShort_Elec>
-53072.9977824385

> <r_psp_Prime_NBShort_SGB>
18030.8019074247

> <r_psp_Prime_NBLong_LJ>
-415.09769776887

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1007.01701584623

> <r_psp_Prime_NBLong_SGB>
-1151.14016832012

> <r_psp_Prime_Self_SGB>
-34745.2318768814

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
451

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKG5bY0hdMylbY0hdW2NIXWMzW09IXSljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0226

> <r_epik_Ionization_Penalty_Charging>
  0.0226

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.0225997068078396

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
2

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
42.53183

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,521853-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
922

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.63627727267306

> <r_i_glide_ligand_efficiency>
-0.345451090906922

> <r_i_glide_ligand_efficiency_sa>
-1.01010511641302

> <r_i_glide_ligand_efficiency_ln>
-2.04705652196882

> <r_i_glide_gscore>
-8.63627727267306

> <r_i_glide_evdw>
-43.2660598754883

> <r_i_glide_ecoul>
-1.31234443187714

> <r_i_glide_energy>
-44.5784043073654

> <r_i_glide_einternal>
3.34986710548401

> <r_i_glide_emodel>
-66.1482321531909

> <i_i_glide_confnum>
71

> <i_i_glide_posenum>
171

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
521853

> <s_rge_R1_s_m_title>
521853

> <s_rge_R1_s_m_entry_id>
16681

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.377

> <s_rge_R1_s_m_smiles>
[*]c1ccc(cn1)O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
282

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
377

> <r_rge_R1_r_sd_MW>
95.0993

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
33.12

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.412

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Oc1cccnc1

> <i_rge_R1_i_sd_canvasUID>
322

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Oc1cccnc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
91fc96c9a158f45c626c7a0447b4131f7dc445081323f7c7ee626af4

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-38.4666555714357

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-17.8762733991716

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.76572713116457

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0622224714279582

> <r_psp_MMGBSA_dG_Bind_Lipo>
-19.903438934035

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
48.6954150741794

> <r_psp_MMGBSA_dG_Bind_vdW>
-56.0858629720719

> <r_psp_Lig_Strain_Energy>
7.28086605733273

> <r_psp_Lig_Strain_Coulomb>
4.14081103449429

> <r_psp_Lig_Strain_Covalent>
6.76592799927857

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.117355896223507

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.8646293010507

> <r_psp_Lig_Strain_vdW>
-1.87859957161298

> <r_psp_Ligand_Energy>
10.1099547785215

> <r_psp_Ligand_Coulomb>
-22.6564594062086

> <r_psp_Ligand_Covalent>
26.0376148940402

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.15511066457482

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-14.9954877075406

> <r_psp_Ligand_vdW>
22.8793976628053

> <r_psp_Complex_Energy>
-34123.6077415267

> <r_psp_Complex_Coulomb>
-26499.4485467484

> <r_psp_Complex_Covalent>
4423.20986784661

> <r_psp_Complex_Hbond>
-550.159827554609

> <r_psp_Complex_Lipo>
-2171.58318193609

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5172.85185299595

> <r_psp_Complex_vdW>
-4056.52166615076

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-45.7475216287203

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-22.0170844337044

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0622224714277309

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.0207948302532

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
50.5600443752319

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-54.2072634004635

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.53866622285743

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.30799933428614

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.11775012307631

> <r_i_glide_lipo>
-4.97040916792429

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.9767951800746

> <r_i_glide_erotb>
0.67108173388182

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
818

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   335.405

> <r_qp_dipole>
     6.828

> <r_qp_SASA>
   638.722

> <r_qp_FOSA>
   237.331

> <r_qp_FISA>
   109.012

> <r_qp_PISA>
   292.379

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1102.817

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.250

> <r_qp_dip^2/V>
   0.0422752

> <r_qp_ACxDN^.5/SA>
   0.0115249

> <r_qp_glob>
   0.8082057

> <r_qp_QPpolrz>
    38.847

> <r_qp_QPlogPC16>
    11.949

> <r_qp_QPlogPoct>
    19.948

> <r_qp_QPlogPw>
    11.905

> <r_qp_QPlogPo/w>
     3.620

> <r_qp_QPlogS>
    -5.555

> <r_qp_CIQPlogS>
    -5.015

> <r_qp_QPlogHERG>
    -6.030

> <r_qp_QPPCaco>
   916.507

> <r_qp_QPlogBB>
    -0.730

> <r_qp_QPPMDCK>
   450.218

> <r_qp_QPlogKp>
    -2.211

> <r_qp_IP(eV)>
     8.155

> <r_qp_EA(eV)>
     0.453

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.501

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    78.400

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00576035135638765

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,522377
                    3D
 Structure written by MMmdl.
 53 55  0  0  1  0            999 V2000
    3.6064   -0.2640   -4.4968 C   0  0  0  0  0  0
    3.1180    0.2959   -3.3111 C   0  0  0  0  0  0
    2.4091   -0.4677   -2.3386 C   0  0  0  0  0  0
    2.2187   -1.8403   -2.5747 C   0  0  0  0  0  0
    2.7054   -2.4008   -3.7543 C   0  0  0  0  0  0
    3.3802   -1.6262   -4.6936 C   0  0  0  0  0  0
    2.0476    0.4362   -1.2782 C   0  0  0  0  0  0
    2.5815    1.6863   -1.5906 C   0  0  0  0  0  0
    3.2038    1.5782   -2.8169 N   0  0  0  0  0  0
    2.6010    2.8832   -0.7844 C   0  0  0  0  0  0
    2.7173    4.0310   -1.4812 N   0  0  0  0  0  0
    2.5009    2.8299    0.4423 O   0  0  0  0  0  0
    2.6935    5.3794   -0.9118 C   0  0  0  0  0  0
    3.3040    6.4434   -1.8561 C   0  0  0  0  0  0
    3.2567    7.8759   -1.2891 C   0  0  0  0  0  0
    1.8488    8.2671   -0.8124 C   0  0  0  0  0  0
    1.3083    7.2579    0.2127 C   0  0  0  0  0  0
    1.3227    5.8136   -0.3249 C   0  0  0  0  0  0
    4.1426    0.3220   -5.2286 H   0  0  0  0  0  0
    1.7038   -2.4598   -1.8560 H   0  0  0  0  0  0
    2.5579   -3.4544   -3.9423 H   0  0  0  0  0  0
    3.7444   -2.0947   -5.5962 H   0  0  0  0  0  0
    3.6748    2.3611   -3.2465 H   0  0  0  0  0  0
    2.7111    3.9790   -2.4892 H   0  0  0  0  0  0
    3.3762    5.3612   -0.0581 H   0  0  0  0  0  0
    4.3367    6.1860   -2.0968 H   0  0  0  0  0  0
    2.7496    6.4402   -2.7961 H   0  0  0  0  0  0
    3.9561    7.9574   -0.4556 H   0  0  0  0  0  0
    3.6022    8.5839   -2.0435 H   0  0  0  0  0  0
    1.8685    9.2664   -0.3758 H   0  0  0  0  0  0
    1.1727    8.3198   -1.6671 H   0  0  0  0  0  0
    1.9095    7.3092    1.1219 H   0  0  0  0  0  0
    0.2944    7.5336    0.5054 H   0  0  0  0  0  0
    0.5660    5.7399   -1.1076 H   0  0  0  0  0  0
    1.0158    5.1365    0.4734 H   0  0  0  0  0  0
   -0.6846   -0.8018   -1.1800 C   0  0  0  0  0  0
   -0.0720    0.1743   -0.1462 C   0  0  0  0  0  0
   -0.4674   -0.2713    1.2768 C   0  0  0  0  0  0
    1.3694    0.1036   -0.1290 O   0  0  0  0  0  0
   -0.5615    1.6271   -0.4029 C   0  0  0  0  0  0
   -1.9779    1.7190   -0.2934 O   0  0  0  0  0  0
   -2.4728    3.0373   -0.4741 C   0  0  0  0  0  0
   -1.7732   -0.8192   -1.1156 H   0  0  0  0  0  0
   -0.3382   -1.8218   -1.0155 H   0  0  0  0  0  0
   -0.4285   -0.5249   -2.2028 H   0  0  0  0  0  0
   -1.5491   -0.2745    1.4161 H   0  0  0  0  0  0
   -0.0398    0.3902    2.0318 H   0  0  0  0  0  0
   -0.1061   -1.2776    1.4923 H   0  0  0  0  0  0
   -0.1065    2.3004    0.3256 H   0  0  0  0  0  0
   -0.2601    1.9610   -1.3974 H   0  0  0  0  0  0
   -3.5588    3.0342   -0.3823 H   0  0  0  0  0  0
   -2.2218    3.4256   -1.4624 H   0  0  0  0  0  0
   -2.0758    3.7183    0.2806 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 38 46  1  0  0  0
 38 47  1  0  0  0
 38 48  1  0  0  0
 40 41  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
 41 42  1  0  0  0
 42 51  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
M  END
> <s_m_entry_id>
7753

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34104.3083014356

> <r_psp_Prime_Solv_GB>
-5184.87827164272

> <r_psp_Prime_Coulomb>
-26466.5827655825

> <r_psp_Prime_vdW>
-4053.69723523028

> <r_psp_Prime_Covalent>
4422.94142824465

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.73351349179

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.105409745402

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
469.371720143515

> <r_psp_Prime_Bond_SGB>
49967.2456544456

> <r_psp_Prime_Angle_Covalent>
2231.18058317325

> <r_psp_Prime_Angle_SGB>
-21652.5420505905

> <r_psp_Prime_Torsion_Covalent>
1722.38912492788

> <r_psp_Prime_NB14_LJ>
4242.26679622496

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25576.6796062411

> <r_psp_Prime_NB14_SGB>
-15620.9067524781

> <r_psp_Prime_NBShort_LJ>
-7880.93972521925

> <r_psp_Prime_NBShort_Lipo>
-2175.73351349179

> <r_psp_Prime_NBShort_Elec>
-53059.9811468976

> <r_psp_Prime_NBShort_SGB>
18018.552809946

> <r_psp_Prime_NBLong_LJ>
-415.024306235995

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.71877507406

> <r_psp_Prime_NBLong_SGB>
-1159.95774406575

> <r_psp_Prime_Self_SGB>
-34737.2701889

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
677

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE9DKFtDSDNdKShbQ0gzXSlbQ0gyXU9bQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF0zW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTM=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
37.48436

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,522377-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2038

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.64897213927159

> <r_i_glide_ligand_efficiency>
-0.305958885570864

> <r_i_glide_ligand_efficiency_sa>
-0.894629207613145

> <r_i_glide_ligand_efficiency_ln>
-1.81303561820537

> <r_i_glide_gscore>
-7.64897213927159

> <r_i_glide_evdw>
-41.8896179199219

> <r_i_glide_ecoul>
-1.38632321357727

> <r_i_glide_energy>
-43.2759411334991

> <r_i_glide_einternal>
5.09207487106323

> <r_i_glide_emodel>
-60.2533579099718

> <i_i_glide_confnum>
104

> <i_i_glide_posenum>
264

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
522377

> <s_rge_R1_s_m_title>
522377

> <s_rge_R1_s_m_entry_id>
17670

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.860

> <s_rge_R1_s_m_smiles>
[*]OC(C)(C)COC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
709

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
860

> <r_rge_R1_r_sd_MW>
104.1476

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
29.46

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.0936

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(C)(O)COC

> <i_rge_R1_i_sd_canvasUID>
801

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(C)(O)COC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
c9fe95e79b495dd11713a06286f7dd4c018d125b76274fd77ca75a98

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-29.59135741918

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-2.5570957772652

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.66796800941938

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00780466222124687

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.3698532913741

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
31.4408404100031

> <r_psp_MMGBSA_dG_Bind_vdW>
-42.7654121076434

> <r_psp_Lig_Strain_Energy>
15.8070396673314

> <r_psp_Lig_Strain_Coulomb>
4.83921533664024

> <r_psp_Lig_Strain_Covalent>
6.66816887753333

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.743988345447006

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-4.06219018728308

> <r_psp_Lig_Strain_vdW>
7.61785729499389

> <r_psp_Ligand_Energy>
20.534096717411

> <r_psp_Ligand_Coulomb>
-5.10985586219141

> <r_psp_Ligand_Covalent>
25.8669344138202

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.83902786293704

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.76733169012957

> <r_psp_Ligand_vdW>
12.3833777188488

> <r_psp_Complex_Energy>
-34104.3083014356

> <r_psp_Complex_Coulomb>
-26466.5827655825

> <r_psp_Complex_Covalent>
4422.94142824465

> <r_psp_Complex_Hbond>
-550.105409745402

> <r_psp_Complex_Lipo>
-2175.73351349179

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5184.87827164272

> <r_psp_Complex_vdW>
-4053.69723523028

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-45.3983970864574

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-7.39631111394556

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0078046622210195

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.1138416368162

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
35.5030305972887

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.3832694026419

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.1836542967672

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.7754814451508

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-7.01403848976864

> <r_i_glide_lipo>
-4.49170766936887

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.81505982934334

> <r_i_glide_erotb>
0.960224737473305

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2173

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   344.453

> <r_qp_dipole>
     7.826

> <r_qp_SASA>
   641.249

> <r_qp_FOSA>
   422.427

> <r_qp_FISA>
    51.912

> <r_qp_PISA>
   166.910

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1161.744

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.950

> <r_qp_dip^2/V>
   0.0527258

> <r_qp_ACxDN^.5/SA>
   0.0109167

> <r_qp_glob>
   0.8334479

> <r_qp_QPpolrz>
    38.080

> <r_qp_QPlogPC16>
    11.006

> <r_qp_QPlogPoct>
    18.274

> <r_qp_QPlogPw>
     9.232

> <r_qp_QPlogPo/w>
     4.184

> <r_qp_QPlogS>
    -5.088

> <r_qp_CIQPlogS>
    -4.689

> <r_qp_QPlogHERG>
    -5.023

> <r_qp_QPPCaco>
  3188.733

> <r_qp_QPlogBB>
    -0.296

> <r_qp_QPPMDCK>
  1732.613

> <r_qp_QPlogKp>
    -1.312

> <r_qp_IP(eV)>
     8.412

> <r_qp_EA(eV)>
     0.474

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.516

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    61.193

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.136971581019242

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,522377
                    3D
 Structure written by MMmdl.
 53 55  0  0  1  0            999 V2000
    7.0637    0.8096    1.0314 C   0  0  0  0  0  0
    6.0001   -0.0326    0.6888 C   0  0  0  0  0  0
    4.6848    0.1445    1.2024 C   0  0  0  0  0  0
    4.4520    1.2118    2.0873 C   0  0  0  0  0  0
    5.5083    2.0538    2.4317 C   0  0  0  0  0  0
    6.7847    1.8535    1.9135 C   0  0  0  0  0  0
    3.8517   -0.8899    0.6449 C   0  0  0  0  0  0
    4.6746   -1.6637   -0.1826 C   0  0  0  0  0  0
    5.9439   -1.1233   -0.1448 N   0  0  0  0  0  0
    4.3124   -2.7780   -1.0363 C   0  0  0  0  0  0
    5.3493   -3.5219   -1.4737 N   0  0  0  0  0  0
    3.1400   -2.9998   -1.3427 O   0  0  0  0  0  0
    5.2561   -4.6898   -2.3521 C   0  0  0  0  0  0
    6.5960   -5.0252   -3.0510 C   0  0  0  0  0  0
    6.5246   -6.2629   -3.9669 C   0  0  0  0  0  0
    5.9272   -7.4839   -3.2494 C   0  0  0  0  0  0
    4.5461   -7.1609   -2.6570 C   0  0  0  0  0  0
    4.5819   -5.9373   -1.7201 C   0  0  0  0  0  0
    8.0581    0.6673    0.6343 H   0  0  0  0  0  0
    3.4673    1.3839    2.4965 H   0  0  0  0  0  0
    5.3338    2.8759    3.1102 H   0  0  0  0  0  0
    7.5797    2.5261    2.2008 H   0  0  0  0  0  0
    6.7032   -1.5084   -0.6873 H   0  0  0  0  0  0
    6.2628   -3.3374   -1.0868 H   0  0  0  0  0  0
    4.5968   -4.3954   -3.1730 H   0  0  0  0  0  0
    6.9440   -4.1686   -3.6304 H   0  0  0  0  0  0
    7.3524   -5.2191   -2.2885 H   0  0  0  0  0  0
    5.9201   -6.0279   -4.8445 H   0  0  0  0  0  0
    7.5201   -6.5037   -4.3418 H   0  0  0  0  0  0
    5.8469   -8.3205   -3.9446 H   0  0  0  0  0  0
    6.6006   -7.8095   -2.4551 H   0  0  0  0  0  0
    3.8412   -6.9719   -3.4683 H   0  0  0  0  0  0
    4.1612   -8.0281   -2.1189 H   0  0  0  0  0  0
    5.1333   -6.2179   -0.8213 H   0  0  0  0  0  0
    3.5639   -5.7042   -1.4051 H   0  0  0  0  0  0
   -0.0577    0.4891   -2.1820 C   0  0  0  0  0  0
   -0.4848    0.7180   -0.7171 C   0  0  0  0  0  0
   -2.0154    0.6014   -0.5732 C   0  0  0  0  0  0
   -0.1385    2.0463   -0.3678 O   0  0  0  0  0  0
    0.2348   -0.2462    0.2563 C   0  0  0  0  0  0
    1.6468   -0.1722    0.0939 O   0  0  0  0  0  0
    2.3731   -1.0496    0.9408 C   0  0  0  0  0  0
   -0.2953   -0.5237   -2.5094 H   0  0  0  0  0  0
    1.0151    0.6325   -2.3185 H   0  0  0  0  0  0
   -0.5623    1.1792   -2.8598 H   0  0  0  0  0  0
   -2.3623   -0.3978   -0.8393 H   0  0  0  0  0  0
   -2.5360    1.3095   -1.2198 H   0  0  0  0  0  0
   -2.3400    0.7974    0.4498 H   0  0  0  0  0  0
   -0.3834    2.1939    0.5483 H   0  0  0  0  0  0
   -0.0327   -0.0110    1.2890 H   0  0  0  0  0  0
   -0.0975   -1.2689    0.0658 H   0  0  0  0  0  0
    2.0414   -2.0775    0.7900 H   0  0  0  0  0  0
    2.1667   -0.8121    1.9858 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 38 46  1  0  0  0
 38 47  1  0  0  0
 38 48  1  0  0  0
 39 49  1  0  0  0
 40 41  1  0  0  0
 40 50  1  0  0  0
 40 51  1  0  0  0
 41 42  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
M  END
> <s_m_entry_id>
7730

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34139.9655179047

> <r_psp_Prime_Solv_GB>
-5190.57012873432

> <r_psp_Prime_Coulomb>
-26493.9561784639

> <r_psp_Prime_vdW>
-4052.01790983709

> <r_psp_Prime_Covalent>
4424.1119808468

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2180.6643619404

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.616384749905

> <r_psp_Prime_Packing>
-55.8446434655957

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.033645555387

> <r_psp_Prime_Bond_SGB>
49980.8034876002

> <r_psp_Prime_Angle_Covalent>
2226.0308057966

> <r_psp_Prime_Angle_SGB>
-21662.2878875374

> <r_psp_Prime_Torsion_Covalent>
1731.04752949482

> <r_psp_Prime_NB14_LJ>
4241.69666089374

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25567.2430913553

> <r_psp_Prime_NB14_SGB>
-15621.5502142165

> <r_psp_Prime_NBShort_LJ>
-7878.82774644862

> <r_psp_Prime_NBShort_Lipo>
-2180.6643619404

> <r_psp_Prime_NBShort_Elec>
-53074.3342011307

> <r_psp_Prime_NBShort_SGB>
18019.8053209542

> <r_psp_Prime_NBLong_LJ>
-414.886824282209

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1013.13493131158

> <r_psp_Prime_NBLong_SGB>
-1161.91164072949

> <r_psp_Prime_Self_SGB>
-34745.4291948054

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
654

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdT1tDSDJdQyhbQ0gzXSkoW0NIM10pW09IXSljKFtuSF0yKUMoPU8pW05IXVtDSF0zW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTM=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
29.694329

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,522377-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2039

> <i_i_glide_rotatable_bonds>
8

> <r_i_docking_score>
-9.28694964002976

> <r_i_glide_ligand_efficiency>
-0.371477985601191

> <r_i_glide_ligand_efficiency_sa>
-1.08620821808801

> <r_i_glide_ligand_efficiency_ln>
-2.20128537210974

> <r_i_glide_gscore>
-9.28694964002976

> <r_i_glide_evdw>
-41.5425682067871

> <r_i_glide_ecoul>
-3.75094151496887

> <r_i_glide_energy>
-45.293509721756

> <r_i_glide_einternal>
6.27939605712891

> <r_i_glide_emodel>
-64.6367103136991

> <i_i_glide_confnum>
214

> <i_i_glide_posenum>
202

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
522377

> <s_rge_R1_s_m_title>
522377

> <s_rge_R1_s_m_entry_id>
17671

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.860

> <s_rge_R1_s_m_smiles>
[*]COCC(C)(C)O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
709

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
860

> <r_rge_R1_r_sd_MW>
104.1476

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
29.46

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.0936

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(C)(O)COC

> <i_rge_R1_i_sd_canvasUID>
801

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(C)(O)COC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
431ee53aca160d6f8a351eaf449f7015cba643c75c3f87c015fafe7a

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-39.9185610019922

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-9.25311450082154

> <r_psp_MMGBSA_dG_Bind_Covalent>
13.2908136212609

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.518779666723617

> <r_psp_MMGBSA_dG_Bind_Lipo>
-27.8676854604482

> <r_psp_MMGBSA_dG_Bind_Packing>
-1.03838679876844e-006

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
26.052007122712

> <r_psp_MMGBSA_dG_Bind_vdW>
-41.6218010794964

> <r_psp_Lig_Strain_Energy>
14.0687550474375

> <r_psp_Lig_Strain_Coulomb>
-0.63447329485108

> <r_psp_Lig_Strain_Covalent>
13.2910144893725

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.834696271920856

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
1.0063551113127

> <r_psp_Lig_Strain_vdW>
1.24055501352415

> <r_psp_Ligand_Energy>
-4.79591616892017

> <r_psp_Ligand_Coulomb>
-25.7872500200335

> <r_psp_Ligand_Covalent>
20.414641404131

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.27204414247615

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.0703554944406

> <r_psp_Ligand_vdW>
12.9190920838992

> <r_psp_Complex_Energy>
-34139.9655179047

> <r_psp_Complex_Coulomb>
-26493.9561784639

> <r_psp_Complex_Covalent>
4424.1119808468

> <r_psp_Complex_Hbond>
-550.616384749905

> <r_psp_Complex_Lipo>
-2180.6643619404

> <r_psp_Complex_Packing>
-55.8446434655957

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.57012873432

> <r_psp_Complex_vdW>
-4052.01790983709

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-53.9873160493808

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-8.61864120600876

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.51877966672339

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-27.0329891885226

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-1.03838684850643e-006

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
25.0456520114012

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-42.862356093025

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.59674244007969

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.39511366011953

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.4618952202129

> <r_i_glide_lipo>
-5.45197863063687

> <r_i_glide_hbond>
-0.32

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.99546356552706

> <r_i_glide_erotb>
1.12026219371886

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
123

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   344.453

> <r_qp_dipole>
     6.086

> <r_qp_SASA>
   685.748

> <r_qp_FOSA>
   431.508

> <r_qp_FISA>
    77.440

> <r_qp_PISA>
   176.799

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1208.344

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.950

> <r_qp_dip^2/V>
   0.0306525

> <r_qp_ACxDN^.5/SA>
   0.0125026

> <r_qp_glob>
   0.8000693

> <r_qp_QPpolrz>
    39.398

> <r_qp_QPlogPC16>
    11.943

> <r_qp_QPlogPoct>
    19.876

> <r_qp_QPlogPw>
    10.824

> <r_qp_QPlogPo/w>
     4.094

> <r_qp_QPlogS>
    -5.526

> <r_qp_CIQPlogS>
    -4.595

> <r_qp_QPlogHERG>
    -5.610

> <r_qp_QPPCaco>
  1826.149

> <r_qp_QPlogBB>
    -0.665

> <r_qp_QPPMDCK>
   948.505

> <r_qp_QPlogKp>
    -1.652

> <r_qp_IP(eV)>
     8.415

> <r_qp_EA(eV)>
     0.406

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.492

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    76.801

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0228889397376834

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,525916
                    3D
 Structure written by MMmdl.
 42 45  0  0  1  0            999 V2000
   -3.3457    1.7462    0.1244 C   0  0  0  0  0  0
   -2.2015    0.9455    0.0361 C   0  0  0  0  0  0
   -2.2606   -0.4763   -0.0132 C   0  0  0  0  0  0
   -3.5248   -1.0918    0.0365 C   0  0  0  0  0  0
   -4.6669   -0.2983    0.1262 C   0  0  0  0  0  0
   -4.5754    1.0898    0.1681 C   0  0  0  0  0  0
   -0.9064   -0.9638   -0.1046 C   0  0  0  0  0  0
   -0.0676    0.1606   -0.0976 C   0  0  0  0  0  0
   -0.8700    1.2808   -0.0264 N   0  0  0  0  0  0
    1.3694    0.2419   -0.2618 C   0  0  0  0  0  0
    1.9385    1.3416    0.2728 N   0  0  0  0  0  0
    2.0031   -0.6414   -0.8407 O   0  0  0  0  0  0
    3.3648    1.6714    0.2328 C   0  0  0  0  0  0
    3.9159    2.0310   -1.1729 C   0  0  0  0  0  0
    5.4086    2.4156   -1.1714 C   0  0  0  0  0  0
    5.7329    3.4948   -0.1263 C   0  0  0  0  0  0
    5.2763    3.0661    1.2775 C   0  0  0  0  0  0
    3.7808    2.6942    1.3176 C   0  0  0  0  0  0
   -3.2894    2.8243    0.1579 H   0  0  0  0  0  0
   -3.6183   -2.1672    0.0069 H   0  0  0  0  0  0
   -5.6391   -0.7679    0.1638 H   0  0  0  0  0  0
   -5.4818    1.6736    0.2366 H   0  0  0  0  0  0
   -0.4832    2.2134   -0.0337 H   0  0  0  0  0  0
    1.3362    2.0439    0.6758 H   0  0  0  0  0  0
    3.8921    0.7567    0.5161 H   0  0  0  0  0  0
    3.7650    1.2027   -1.8662 H   0  0  0  0  0  0
    3.3507    2.8774   -1.5664 H   0  0  0  0  0  0
    6.0090    1.5271   -0.9703 H   0  0  0  0  0  0
    5.7025    2.7601   -2.1636 H   0  0  0  0  0  0
    6.8045    3.6985   -0.1227 H   0  0  0  0  0  0
    5.2445    4.4309   -0.4019 H   0  0  0  0  0  0
    5.8691    2.2104    1.6042 H   0  0  0  0  0  0
    5.4788    3.8645    1.9926 H   0  0  0  0  0  0
    3.2057    3.6109    1.1767 H   0  0  0  0  0  0
    3.5315    2.3141    2.3095 H   0  0  0  0  0  0
    0.3963   -4.2299    0.0153 C   0  0  0  0  0  0
   -0.7487   -4.4274   -0.7347 C   0  0  0  0  0  0
   -1.3558   -3.2246   -0.8550 O   0  0  0  0  0  0
   -0.5385   -2.3796   -0.1721 C   0  0  0  0  0  0
    0.5147   -2.9612    0.3606 N   0  0  0  0  0  0
    1.1199   -4.9784    0.3023 H   0  0  0  0  0  0
   -1.2169   -5.2788   -1.2066 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 40  1  0  0  0
 36 37  2  0  0  0
 36 41  1  0  0  0
 37 38  1  0  0  0
 37 42  1  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
M  END
> <s_m_entry_id>
7482

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34113.7741697459

> <r_psp_Prime_Solv_GB>
-5188.51148753677

> <r_psp_Prime_Coulomb>
-26467.0463066408

> <r_psp_Prime_vdW>
-4058.864313287

> <r_psp_Prime_Covalent>
4419.0492062797

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2172.00258007881

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.146154494596

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.240824015581

> <r_psp_Prime_Bond_SGB>
49973.5807428711

> <r_psp_Prime_Angle_Covalent>
2224.50057913624

> <r_psp_Prime_Angle_SGB>
-21651.6091540689

> <r_psp_Prime_Torsion_Covalent>
1727.30780312788

> <r_psp_Prime_NB14_LJ>
4236.34110133172

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25584.5315791978

> <r_psp_Prime_NB14_SGB>
-15631.9258682008

> <r_psp_Prime_NBShort_LJ>
-7880.69349143031

> <r_psp_Prime_NBShort_Lipo>
-2172.00258007881

> <r_psp_Prime_NBShort_Elec>
-53070.3714371336

> <r_psp_Prime_NBShort_SGB>
18029.7004267536

> <r_psp_Prime_NBLong_LJ>
-414.511923188408

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.79355129493

> <r_psp_Prime_NBLong_SGB>
-1165.23282735654

> <r_psp_Prime_Self_SGB>
-34743.0248075352

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
406

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jM29bY0hdW2NIXW4zKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
36.340456

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,525916-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1807

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.44438843989764

> <r_i_glide_ligand_efficiency>
-0.36714732347381

> <r_i_glide_ligand_efficiency_sa>
-1.04411814887678

> <r_i_glide_ligand_efficiency_ln>
-2.04192969424826

> <r_i_glide_gscore>
-8.44438843989764

> <r_i_glide_evdw>
-41.9740753173828

> <r_i_glide_ecoul>
-1.66829478740692

> <r_i_glide_energy>
-43.6423701047897

> <r_i_glide_einternal>
1.91549456119537

> <r_i_glide_emodel>
-64.3255314314247

> <i_i_glide_confnum>
27

> <i_i_glide_posenum>
379

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
525916

> <s_rge_R1_s_m_title>
525916

> <s_rge_R1_s_m_entry_id>
17511

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.793

> <s_rge_R1_s_m_smiles>
[*]c1ncco1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
651

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
793

> <r_rge_R1_r_sd_MW>
69.062

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
5

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.03

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.455

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
c1cocn1

> <i_rge_R1_i_sd_canvasUID>
734

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
c1cocn1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
b8048b6974a3876fc084ee129e579845805f4004001d3deacc258591

> <i_psp_number_heavy_atoms>
23

> <r_psp_MMGBSA_dG_Bind>
-40.870246806262

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.96513027187757

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.10772817722409

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0485494114145695

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.3602501135879

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
29.5339768646363

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.1380220511478

> <r_psp_Lig_Strain_Energy>
3.26808563351068

> <r_psp_Lig_Strain_Coulomb>
0.991465433473607

> <r_psp_Lig_Strain_Covalent>
2.10792904533713

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.00213221709685918

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.350352151551292

> <r_psp_Lig_Strain_vdW>
0.521175523348091

> <r_psp_Ligand_Energy>
22.3471177941889

> <r_psp_Ligand_Coulomb>
-2.16536242595964

> <r_psp_Ligand_Covalent>
26.5349522810635

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.11769762774435

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.4936840388117

> <r_psp_Ligand_vdW>
10.588909605641

> <r_psp_Complex_Energy>
-34113.7741697459

> <r_psp_Complex_Coulomb>
-26467.0463066408

> <r_psp_Complex_Covalent>
4419.0492062797

> <r_psp_Complex_Hbond>
-550.146154494596

> <r_psp_Complex_Lipo>
-2172.00258007881

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.51148753677

> <r_psp_Complex_vdW>
-4058.864313287

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-44.1383324397175

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.95659570539283

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0485494114143421

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.358117896486

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
29.8843290161894

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.6591975745005

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.77696725244617

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.66545087866926

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.882796268663

> <r_i_glide_lipo>
-4.64299213930789

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.22628746326645

> <r_i_glide_erotb>
0.773839146656887

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1169

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   309.367

> <r_qp_dipole>
     6.346

> <r_qp_SASA>
   590.733

> <r_qp_FOSA>
   237.607

> <r_qp_FISA>
    64.771

> <r_qp_PISA>
   288.356

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1017.681

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0395777

> <r_qp_ACxDN^.5/SA>
   0.0107730

> <r_qp_glob>
   0.8282884

> <r_qp_QPpolrz>
    36.043

> <r_qp_QPlogPC16>
    10.566

> <r_qp_QPlogPoct>
    17.472

> <r_qp_QPlogPw>
    10.463

> <r_qp_QPlogPo/w>
     3.510

> <r_qp_QPlogS>
    -5.003

> <r_qp_CIQPlogS>
    -4.458

> <r_qp_QPlogHERG>
    -5.686

> <r_qp_QPPCaco>
  2408.135

> <r_qp_QPlogBB>
    -0.186

> <r_qp_QPPMDCK>
  1279.092

> <r_qp_QPlogKp>
    -1.505

> <r_qp_IP(eV)>
     8.377

> <r_qp_EA(eV)>
     0.670

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.381

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    67.265

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.09585248644225

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,525916
                    3D
 Structure written by MMmdl.
 42 45  0  0  1  0            999 V2000
   -3.3382    1.7426   -0.1512 C   0  0  0  0  0  0
   -2.1944    0.9422   -0.0563 C   0  0  0  0  0  0
   -2.2543   -0.4792    0.0064 C   0  0  0  0  0  0
   -3.5190   -1.0940   -0.0336 C   0  0  0  0  0  0
   -4.6608   -0.3007   -0.1294 C   0  0  0  0  0  0
   -4.5686    1.0869   -0.1865 C   0  0  0  0  0  0
   -0.8997   -0.9673    0.0959 C   0  0  0  0  0  0
   -0.0604    0.1577    0.0805 C   0  0  0  0  0  0
   -0.8627    1.2775    0.0022 N   0  0  0  0  0  0
    1.3772    0.2386    0.2437 C   0  0  0  0  0  0
    1.9451    1.3433   -0.2814 N   0  0  0  0  0  0
    2.0123   -0.6490    0.8146 O   0  0  0  0  0  0
    3.3705    1.6768   -0.2376 C   0  0  0  0  0  0
    3.7820    2.7123   -1.3121 C   0  0  0  0  0  0
    5.2751    3.0928   -1.2667 C   0  0  0  0  0  0
    5.7268    3.5116    0.1414 C   0  0  0  0  0  0
    5.4114    2.4185    1.1748 C   0  0  0  0  0  0
    3.9216    2.0223    1.1721 C   0  0  0  0  0  0
   -3.2812    2.8203   -0.1964 H   0  0  0  0  0  0
   -3.6129   -2.1690    0.0059 H   0  0  0  0  0  0
   -5.6336   -0.7696   -0.1607 H   0  0  0  0  0  0
   -5.4747    1.6704   -0.2605 H   0  0  0  0  0  0
   -0.4754    2.2097    0.0027 H   0  0  0  0  0  0
    1.3416    2.0438   -0.6854 H   0  0  0  0  0  0
    3.9010    0.7668   -0.5303 H   0  0  0  0  0  0
    3.5360    2.3401   -2.3078 H   0  0  0  0  0  0
    3.2016    3.6243   -1.1629 H   0  0  0  0  0  0
    5.8738    2.2440   -1.6004 H   0  0  0  0  0  0
    5.4734    3.8985   -1.9745 H   0  0  0  0  0  0
    6.7965    3.7248    0.1409 H   0  0  0  0  0  0
    5.2299    4.4403    0.4263 H   0  0  0  0  0  0
    6.0190    1.5369    0.9641 H   0  0  0  0  0  0
    5.7030    2.7547    2.1705 H   0  0  0  0  0  0
    3.3514    2.8603    1.5760 H   0  0  0  0  0  0
    3.7772    1.1845    1.8555 H   0  0  0  0  0  0
   -0.5318   -2.3832    0.1734 C   0  0  0  0  0  0
   -1.1514   -3.3811    0.9127 C   0  0  0  0  0  0
   -0.4866   -4.5369    0.6875 O   0  0  0  0  0  0
    0.4919   -4.1696   -0.1759 C   0  0  0  0  0  0
    0.4836   -2.8987   -0.5023 N   0  0  0  0  0  0
   -1.9946   -3.4146    1.5867 H   0  0  0  0  0  0
    1.1612   -4.9520   -0.5015 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 40  1  0  0  0
 36 37  2  0  0  0
 37 38  1  0  0  0
 37 41  1  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 39 42  1  0  0  0
M  END
> <s_m_entry_id>
7425

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34115.2419924222

> <r_psp_Prime_Solv_GB>
-5188.01282651855

> <r_psp_Prime_Coulomb>
-26469.7019011733

> <r_psp_Prime_vdW>
-4058.41528620088

> <r_psp_Prime_Covalent>
4419.2037402795

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2171.92453452045

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.138650300964

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.662375892456

> <r_psp_Prime_Bond_SGB>
49970.9046656956

> <r_psp_Prime_Angle_Covalent>
2225.14563029762

> <r_psp_Prime_Angle_SGB>
-21651.0601185498

> <r_psp_Prime_Torsion_Covalent>
1726.39573408942

> <r_psp_Prime_NB14_LJ>
4236.34652415319

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25567.3085597136

> <r_psp_Prime_NB14_SGB>
-15627.1737766303

> <r_psp_Prime_NBShort_LJ>
-7880.20638095254

> <r_psp_Prime_NBShort_Lipo>
-2171.92453452045

> <r_psp_Prime_NBShort_Elec>
-53055.8731040045

> <r_psp_Prime_NBShort_SGB>
18025.0387426174

> <r_psp_Prime_NBLong_LJ>
-414.555429401525

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.86264311759

> <r_psp_Prime_NBLong_SGB>
-1163.93292059891

> <r_psp_Prime_Self_SGB>
-34741.7894190525

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
349

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jM1tjSF1vW2NIXW4zKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
36.650723

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,525916-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1805

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.54199848453785

> <r_i_glide_ligand_efficiency>
-0.371391238458168

> <r_i_glide_ligand_efficiency_sa>
-1.05618727855347

> <r_i_glide_ligand_efficiency_ln>
-2.06553268812121

> <r_i_glide_gscore>
-8.54199848453785

> <r_i_glide_evdw>
-42.4488754272461

> <r_i_glide_ecoul>
-2.11306548118591

> <r_i_glide_energy>
-44.561940908432

> <r_i_glide_einternal>
2.23391652107239

> <r_i_glide_emodel>
-65.9023293493501

> <i_i_glide_confnum>
8

> <i_i_glide_posenum>
335

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
525916

> <s_rge_R1_s_m_title>
525916

> <s_rge_R1_s_m_entry_id>
17509

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.793

> <s_rge_R1_s_m_smiles>
[*]c1cocn1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
651

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
793

> <r_rge_R1_r_sd_MW>
69.062

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
5

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.03

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.455

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
c1cocn1

> <i_rge_R1_i_sd_canvasUID>
734

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
c1cocn1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
6d209cbea6840942d6bcde2d7668cc47cdf6228809146cde0ba8b5ab

> <i_psp_number_heavy_atoms>
23

> <r_psp_MMGBSA_dG_Bind>
-41.3770336035741

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.88698485541681

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.76045486658768

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0410452177826528

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.2825654042576

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
29.0413844331588

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.9682774257722

> <r_psp_Lig_Strain_Energy>
3.11485216686718

> <r_psp_Lig_Strain_Coulomb>
0.622163137273791

> <r_psp_Lig_Strain_Covalent>
1.76065573469994

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0032512224817538

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.0291970253959448

> <r_psp_Lig_Strain_vdW>
0.757979097807651

> <r_psp_Ligand_Energy>
21.3860819151486

> <r_psp_Ligand_Coulomb>
-4.89910237489913

> <r_psp_Ligand_Covalent>
27.0367595914997

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.11733677871462

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.5024305891215

> <r_psp_Ligand_vdW>
10.8681920663842

> <r_psp_Complex_Energy>
-34115.2419924222

> <r_psp_Complex_Coulomb>
-26469.7019011733

> <r_psp_Complex_Covalent>
4419.2037402795

> <r_psp_Complex_Hbond>
-550.138650300964

> <r_psp_Complex_Lipo>
-2171.92453452045

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.01282651855

> <r_psp_Complex_vdW>
-4058.41528620088

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-44.491885770396

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.50914799273232

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0410452177824254

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.2858166267342

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
29.0705814585572

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.7262565235842

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.79900146102496

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.69850219153744

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.0053419115417

> <r_i_glide_lipo>
-4.44971746712155

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.426716570533

> <r_i_glide_erotb>
0.773839146656887

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1003

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   309.367

> <r_qp_dipole>
     5.736

> <r_qp_SASA>
   575.605

> <r_qp_FOSA>
   237.525

> <r_qp_FISA>
    64.337

> <r_qp_PISA>
   273.744

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
   999.954

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0329023

> <r_qp_ACxDN^.5/SA>
   0.0110561

> <r_qp_glob>
   0.8401568

> <r_qp_QPpolrz>
    35.194

> <r_qp_QPlogPC16>
    10.313

> <r_qp_QPlogPoct>
    17.095

> <r_qp_QPlogPw>
    10.325

> <r_qp_QPlogPo/w>
     3.393

> <r_qp_QPlogS>
    -4.745

> <r_qp_CIQPlogS>
    -4.458

> <r_qp_QPlogHERG>
    -5.424

> <r_qp_QPPCaco>
  2431.041

> <r_qp_QPlogBB>
    -0.165

> <r_qp_QPPMDCK>
  1292.248

> <r_qp_QPlogKp>
    -1.549

> <r_qp_IP(eV)>
     8.320

> <r_qp_EA(eV)>
     0.503

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.342

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    68.698

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.157213249860239

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,525916
                    3D
 Structure written by MMmdl.
 42 45  0  0  1  0            999 V2000
   -3.3414    1.7317    0.1713 C   0  0  0  0  0  0
   -2.1940    0.9366    0.0736 C   0  0  0  0  0  0
   -2.2497   -0.4840   -0.0039 C   0  0  0  0  0  0
   -3.5113   -1.1050    0.0230 C   0  0  0  0  0  0
   -4.6563   -0.3167    0.1211 C   0  0  0  0  0  0
   -4.5694    1.0707    0.1930 C   0  0  0  0  0  0
   -0.8947   -0.9642   -0.0949 C   0  0  0  0  0  0
   -0.0569    0.1590   -0.0635 C   0  0  0  0  0  0
   -0.8625    1.2762    0.0239 N   0  0  0  0  0  0
    1.3825    0.2378   -0.2128 C   0  0  0  0  0  0
    1.9446    1.3578    0.2862 N   0  0  0  0  0  0
    2.0254   -0.6665   -0.7479 O   0  0  0  0  0  0
    3.3709    1.6885    0.2482 C   0  0  0  0  0  0
    3.9337    2.0017   -1.1641 C   0  0  0  0  0  0
    5.4251    2.3914   -1.1621 C   0  0  0  0  0  0
    5.7373    3.5055   -0.1501 C   0  0  0  0  0  0
    5.2703    3.1210    1.2630 C   0  0  0  0  0  0
    3.7750    2.7482    1.3016 C   0  0  0  0  0  0
   -3.2885    2.8091    0.2273 H   0  0  0  0  0  0
   -3.5994   -2.1799   -0.0298 H   0  0  0  0  0  0
   -5.6274   -0.7895    0.1422 H   0  0  0  0  0  0
   -5.4781    1.6502    0.2678 H   0  0  0  0  0  0
   -0.4777    2.2096    0.0359 H   0  0  0  0  0  0
    1.3372    2.0739    0.6557 H   0  0  0  0  0  0
    3.8974    0.7850    0.5673 H   0  0  0  0  0  0
    3.7922    1.1494   -1.8299 H   0  0  0  0  0  0
    3.3694    2.8320   -1.5916 H   0  0  0  0  0  0
    6.0257    1.5115   -0.9261 H   0  0  0  0  0  0
    5.7274    2.7036   -2.1625 H   0  0  0  0  0  0
    6.8081    3.7127   -0.1444 H   0  0  0  0  0  0
    5.2483    4.4305   -0.4595 H   0  0  0  0  0  0
    5.8622    2.2777    1.6224 H   0  0  0  0  0  0
    5.4648    3.9424    1.9539 H   0  0  0  0  0  0
    3.2001    3.6587    1.1244 H   0  0  0  0  0  0
    3.5168    2.4015    2.3035 H   0  0  0  0  0  0
   -1.0469   -3.4823   -0.8372 C   0  0  0  0  0  0
   -0.5239   -2.3694   -0.1964 C   0  0  0  0  0  0
    0.5574   -2.8038    0.4948 O   0  0  0  0  0  0
    0.6191   -4.1288    0.2088 C   0  0  0  0  0  0
   -0.3298   -4.5617   -0.5864 N   0  0  0  0  0  0
   -1.9213   -3.5071   -1.4705 H   0  0  0  0  0  0
    1.4309   -4.6769    0.6633 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 40  1  0  0  0
 36 37  2  0  0  0
 36 41  1  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 39 42  1  0  0  0
M  END
> <s_m_entry_id>
7408

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34124.2625554512

> <r_psp_Prime_Solv_GB>
-5189.11783370701

> <r_psp_Prime_Coulomb>
-26475.4842565053

> <r_psp_Prime_vdW>
-4059.19225263393

> <r_psp_Prime_Covalent>
4417.83808517832

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2171.91130388037

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.142459915411

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.225929741491

> <r_psp_Prime_Bond_SGB>
49972.4251538626

> <r_psp_Prime_Angle_Covalent>
2224.30010102523

> <r_psp_Prime_Angle_SGB>
-21653.878926367

> <r_psp_Prime_Torsion_Covalent>
1726.3120544116

> <r_psp_Prime_NB14_LJ>
4236.12371409974

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25560.4692699629

> <r_psp_Prime_NB14_SGB>
-15625.2005715339

> <r_psp_Prime_NBShort_LJ>
-7880.75680950539

> <r_psp_Prime_NBShort_Lipo>
-2171.91130388037

> <r_psp_Prime_NBShort_Elec>
-53055.1242838983

> <r_psp_Prime_NBShort_SGB>
18024.9189647651

> <r_psp_Prime_NBLong_LJ>
-414.559157228289

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.17075743011

> <r_psp_Prime_NBLong_SGB>
-1165.008981326

> <r_psp_Prime_Self_SGB>
-34742.3734731079

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
332

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jM1tjSF1uW2NIXW8zKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
33.588118

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,525916-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1806

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.51489296948366

> <r_i_glide_ligand_efficiency>
-0.370212737803638

> <r_i_glide_ligand_efficiency_sa>
-1.05283577945982

> <r_i_glide_ligand_efficiency_ln>
-2.05897832880189

> <r_i_glide_gscore>
-8.51489296948366

> <r_i_glide_evdw>
-42.3016471862793

> <r_i_glide_ecoul>
-1.56098783016205

> <r_i_glide_energy>
-43.8626350164413

> <r_i_glide_einternal>
1.91521823406219

> <r_i_glide_emodel>
-64.8316631536395

> <i_i_glide_confnum>
27

> <i_i_glide_posenum>
360

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
525916

> <s_rge_R1_s_m_title>
525916

> <s_rge_R1_s_m_entry_id>
17510

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.793

> <s_rge_R1_s_m_smiles>
[*]c1cnco1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
651

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
793

> <r_rge_R1_r_sd_MW>
69.062

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
5

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.03

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.455

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
c1cocn1

> <i_rge_R1_i_sd_canvasUID>
734

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
c1cocn1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
fe8328266207cfacd630d9dcbde4048307fb1456ca1db104cb542bb3

> <i_psp_number_heavy_atoms>
23

> <r_psp_MMGBSA_dG_Bind>
-41.8995233973255

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.98708854187498

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.95941329235939

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0448548322299303

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.2762274079428

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.5783756717656

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.1291415793039

> <r_psp_Lig_Strain_Energy>
3.21323317553676

> <r_psp_Lig_Strain_Coulomb>
0.79830819271475

> <r_psp_Lig_Strain_Covalent>
1.95961416047208

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.00329731808192246

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.199144800136807

> <r_psp_Lig_Strain_vdW>
0.651158304404788

> <r_psp_Ligand_Energy>
12.8880086798885

> <r_psp_Ligand_Coulomb>
-10.5813540203896

> <r_psp_Ligand_Covalent>
25.4721460645519

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.11044413495145

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.144429016184

> <r_psp_Ligand_vdW>
10.2520897868617

> <r_psp_Complex_Energy>
-34124.2625554512

> <r_psp_Complex_Coulomb>
-26475.4842565053

> <r_psp_Complex_Covalent>
4417.83808517832

> <r_psp_Complex_Hbond>
-550.142459915411

> <r_psp_Complex_Lipo>
-2171.91130388037

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.11783370701

> <r_psp_Complex_vdW>
-4059.19225263393

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-45.1127565728093

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.78539673463092

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0448548322297029

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.2795247260201

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.7775204719037

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.7802998837133

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.82171840857937

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.73257761286906

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.1316846813463

> <r_i_glide_lipo>
-4.59123074585822

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.34827083644406

> <r_i_glide_erotb>
0.773839146656887

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1052

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   309.367

> <r_qp_dipole>
     8.775

> <r_qp_SASA>
   589.443

> <r_qp_FOSA>
   237.665

> <r_qp_FISA>
    81.341

> <r_qp_PISA>
   270.436

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1014.470

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0759017

> <r_qp_ACxDN^.5/SA>
   0.0107966

> <r_qp_glob>
   0.8283548

> <r_qp_QPpolrz>
    35.744

> <r_qp_QPlogPC16>
    10.525

> <r_qp_QPlogPoct>
    17.918

> <r_qp_QPlogPw>
    10.451

> <r_qp_QPlogPo/w>
     3.355

> <r_qp_QPlogS>
    -4.981

> <r_qp_CIQPlogS>
    -4.458

> <r_qp_QPlogHERG>
    -5.599

> <r_qp_QPPCaco>
  1677.047

> <r_qp_QPlogBB>
    -0.347

> <r_qp_QPPMDCK>
   865.081

> <r_qp_QPlogKp>
    -1.874

> <r_qp_IP(eV)>
     8.377

> <r_qp_EA(eV)>
     0.767

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.373

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    69.657

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.0431705499427293

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,529091
                    3D
 Structure written by MMmdl.
 55 57  0  0  1  0            999 V2000
   -5.5955    0.5256   -1.5567 C   0  0  0  0  0  0
   -4.4930    0.9677   -0.8171 C   0  0  0  0  0  0
   -3.1582    0.8797   -1.3030 C   0  0  0  0  0  0
   -2.9466    0.3220   -2.5761 C   0  0  0  0  0  0
   -4.0421   -0.1184   -3.3171 C   0  0  0  0  0  0
   -5.3366   -0.0162   -2.8156 C   0  0  0  0  0  0
   -2.2857    1.4233   -0.2936 C   0  0  0  0  0  0
   -3.1055    1.8288    0.7672 C   0  0  0  0  0  0
   -4.4113    1.5320    0.4331 N   0  0  0  0  0  0
   -2.7183    2.3812    2.0508 C   0  0  0  0  0  0
   -3.7179    2.9539    2.7522 N   0  0  0  0  0  0
   -1.5569    2.3152    2.4562 O   0  0  0  0  0  0
   -3.5818    3.6047    4.0571 C   0  0  0  0  0  0
   -2.7933    4.9420    4.0387 C   0  0  0  0  0  0
   -2.7169    5.6372    5.4122 C   0  0  0  0  0  0
   -4.0985    5.7835    6.0693 C   0  0  0  0  0  0
   -4.8060    4.4238    6.1834 C   0  0  0  0  0  0
   -4.9241    3.7124    4.8210 C   0  0  0  0  0  0
   -6.6049    0.5963   -1.1785 H   0  0  0  0  0  0
   -1.9491    0.2340   -2.9808 H   0  0  0  0  0  0
   -3.8846   -0.5457   -4.2966 H   0  0  0  0  0  0
   -6.1620   -0.3675   -3.4176 H   0  0  0  0  0  0
   -5.1782    1.7189    1.0624 H   0  0  0  0  0  0
   -4.6200    3.0441    2.3089 H   0  0  0  0  0  0
   -2.9827    2.9292    4.6734 H   0  0  0  0  0  0
   -1.7806    4.7834    3.6659 H   0  0  0  0  0  0
   -3.2810    5.6273    3.3436 H   0  0  0  0  0  0
   -2.0625    5.0635    6.0704 H   0  0  0  0  0  0
   -2.2518    6.6179    5.3042 H   0  0  0  0  0  0
   -3.9950    6.2341    7.0571 H   0  0  0  0  0  0
   -4.7126    6.4690    5.4831 H   0  0  0  0  0  0
   -4.2544    3.7867    6.8767 H   0  0  0  0  0  0
   -5.7971    4.5568    6.6189 H   0  0  0  0  0  0
   -5.6323    4.2766    4.2118 H   0  0  0  0  0  0
   -5.3543    2.7207    4.9693 H   0  0  0  0  0  0
   -0.7730    1.5066   -0.4151 C   0  0  0  0  0  0
   -0.0859    0.2133    0.0807 C   0  0  0  0  0  0
    1.4703    0.2201    0.1160 C   0  0  1  0  0  0
    2.1002    0.5952   -1.2437 C   0  0  0  0  0  0
    1.8551    1.2571    1.0039 O   0  0  0  0  0  0
    2.0528   -1.1182    0.6501 C   0  0  0  0  0  0
    1.6646   -1.5138    2.0889 C   0  0  0  0  0  0
   -0.4971    1.7007   -1.4516 H   0  0  0  0  0  0
   -0.3931    2.3639    0.1404 H   0  0  0  0  0  0
   -0.4663   -0.0085    1.0788 H   0  0  0  0  0  0
   -0.4174   -0.6175   -0.5442 H   0  0  0  0  0  0
    1.7998   -0.1086   -2.0206 H   0  0  0  0  0  0
    3.1904    0.5842   -1.1990 H   0  0  0  0  0  0
    1.8092    1.5924   -1.5761 H   0  0  0  0  0  0
    2.8135    1.2824    1.0453 H   0  0  0  0  0  0
    1.7527   -1.9251   -0.0199 H   0  0  0  0  0  0
    3.1419   -1.0890    0.5881 H   0  0  0  0  0  0
    2.1692   -2.4345    2.3822 H   0  0  0  0  0  0
    0.5936   -1.6907    2.1868 H   0  0  0  0  0  0
    1.9459   -0.7448    2.8087 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 45  1  0  0  0
 37 46  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 39 49  1  0  0  0
 40 50  1  0  0  0
 41 42  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
 42 53  1  0  0  0
 42 54  1  0  0  0
 42 55  1  0  0  0
M  END
> <s_m_entry_id>
7975

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34113.4940707026

> <r_psp_Prime_Solv_GB>
-5186.47677394553

> <r_psp_Prime_Coulomb>
-26495.1648177463

> <r_psp_Prime_vdW>
-4038.74007641237

> <r_psp_Prime_Covalent>
4433.53372925258

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2180.20703216073

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.18656570269

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.805952965192

> <r_psp_Prime_Bond_SGB>
49984.3752635937

> <r_psp_Prime_Angle_Covalent>
2228.27484889019

> <r_psp_Prime_Angle_SGB>
-21665.2356056904

> <r_psp_Prime_Torsion_Covalent>
1737.4529273972

> <r_psp_Prime_NB14_LJ>
4242.90966296626

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25538.0515524439

> <r_psp_Prime_NB14_SGB>
-15613.2874445092

> <r_psp_Prime_NBShort_LJ>
-7866.5952896199

> <r_psp_Prime_NBShort_Lipo>
-2180.20703216073

> <r_psp_Prime_NBShort_Elec>
-53052.0051522251

> <r_psp_Prime_NBShort_SGB>
18022.6693507125

> <r_psp_Prime_NBLong_LJ>
-415.054449758731

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.78878203491

> <r_psp_Prime_NBLong_SGB>
-1165.57981192757

> <r_psp_Prime_Self_SGB>
-34749.4185261245

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
899

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NIMl1bQ0BAXShbQ0gzXSkoW09IXSlbQ0gyXVtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
37.019385

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,529091-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2040

> <i_i_glide_rotatable_bonds>
8

> <r_i_docking_score>
-7.30160387982715

> <r_i_glide_ligand_efficiency>
-0.292064155193086

> <r_i_glide_ligand_efficiency_sa>
-0.854000769564432

> <r_i_glide_ligand_efficiency_ln>
-1.73069893093032

> <r_i_glide_gscore>
-7.30160387982715

> <r_i_glide_evdw>
-28.1009731292725

> <r_i_glide_ecoul>
-0.92564469575882

> <r_i_glide_energy>
-29.0266178250313

> <r_i_glide_einternal>
10.4545764923096

> <r_i_glide_emodel>
-33.8680794924536

> <i_i_glide_confnum>
9

> <i_i_glide_posenum>
352

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
529091

> <s_rge_R1_s_m_title>
529091

> <s_rge_R1_s_m_entry_id>
17672

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.861

> <s_rge_R1_s_m_smiles>
[*]CCC(C)(O)CC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
710

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
861

> <r_rge_R1_r_sd_MW>
102.1748

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.6207

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CCC(C)(O)CC

> <i_rge_R1_i_sd_canvasUID>
802

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CCC(C)(O)CC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
e1dd1eae94751128a026bf68e239c484002868b3e75353deb82cf480

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-13.0690159054866

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-0.138719003185543

> <r_psp_MMGBSA_dG_Bind_Covalent>
14.6984854242746

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.088960619508839

> <r_psp_MMGBSA_dG_Bind_Lipo>
-27.0994587572709

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.127751294779

> <r_psp_MMGBSA_dG_Bind_vdW>
-28.5681142444987

> <r_psp_Lig_Strain_Energy>
25.7400070124555

> <r_psp_Lig_Strain_Coulomb>
4.68985481411094

> <r_psp_Lig_Strain_Covalent>
14.6986862923887

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.134955123268885

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.762850952449384

> <r_psp_Lig_Strain_vdW>
6.97936173513643

> <r_psp_Ligand_Energy>
-5.1740140633184

> <r_psp_Ligand_Coulomb>
-36.1102848001398

> <r_psp_Ligand_Covalent>
28.4287180068995

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.58294106597726

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-8.05274487772004

> <r_psp_Ligand_vdW>
13.1432386736191

> <r_psp_Complex_Energy>
-34113.4940707026

> <r_psp_Complex_Coulomb>
-26495.1648177463

> <r_psp_Complex_Covalent>
4433.53372925258

> <r_psp_Complex_Hbond>
-550.18656570269

> <r_psp_Complex_Lipo>
-2180.20703216073

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5186.47677394553

> <r_psp_Complex_vdW>
-4038.74007641237

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-38.8090229178924

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.82857381733629

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0889606195086117

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-27.2344138805347

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.8906022472302

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-35.5474759796398

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-0.522760636219464

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-0.784140954329196

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-3.09774841640305

> <r_i_glide_lipo>
-4.87726187738202

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.85050865302044

> <r_i_glide_erotb>
0.970062011402747

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2338

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   342.480

> <r_qp_dipole>
     4.424

> <r_qp_SASA>
   685.593

> <r_qp_FOSA>
   447.609

> <r_qp_FISA>
    66.698

> <r_qp_PISA>
   171.286

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1211.249

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0161579

> <r_qp_ACxDN^.5/SA>
   0.0082106

> <r_qp_glob>
   0.8015317

> <r_qp_QPpolrz>
    39.461

> <r_qp_QPlogPC16>
    11.854

> <r_qp_QPlogPoct>
    18.726

> <r_qp_QPlogPw>
     9.039

> <r_qp_QPlogPo/w>
     4.818

> <r_qp_QPlogS>
    -5.984

> <r_qp_CIQPlogS>
    -5.134

> <r_qp_QPlogHERG>
    -5.560

> <r_qp_QPPCaco>
  2308.868

> <r_qp_QPlogBB>
    -0.551

> <r_qp_QPPMDCK>
  1222.198

> <r_qp_QPlogKp>
    -1.473

> <r_qp_IP(eV)>
     8.325

> <r_qp_EA(eV)>
     0.338

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.769

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    67.308

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0119540536561924

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,529091
                    3D
 Structure written by MMmdl.
 55 57  0  0  1  0            999 V2000
    3.7314   -0.3205    4.3790 C   0  0  0  0  0  0
    3.1830    0.2692    3.2347 C   0  0  0  0  0  0
    2.4538   -0.4766    2.2644 C   0  0  0  0  0  0
    2.3073   -1.8613    2.4547 C   0  0  0  0  0  0
    2.8550   -2.4521    3.5920 C   0  0  0  0  0  0
    3.5468   -1.6947    4.5332 C   0  0  0  0  0  0
    2.0244    0.4554    1.2552 C   0  0  0  0  0  0
    2.5508    1.7044    1.5832 C   0  0  0  0  0  0
    3.2206    1.5693    2.7822 N   0  0  0  0  0  0
    2.5317    2.9232    0.8096 C   0  0  0  0  0  0
    2.6971    4.0524    1.5266 N   0  0  0  0  0  0
    2.3745    2.9023   -0.4119 O   0  0  0  0  0  0
    2.6792    5.4139    0.9885 C   0  0  0  0  0  0
    1.2976    5.8915    0.4642 C   0  0  0  0  0  0
    1.2962    7.3469   -0.0434 C   0  0  0  0  0  0
    1.9003    8.3224    0.9793 C   0  0  0  0  0  0
    3.3155    7.8880    1.3938 C   0  0  0  0  0  0
    3.3492    6.4432    1.9305 C   0  0  0  0  0  0
    4.2831    0.2521    5.1102 H   0  0  0  0  0  0
    1.7776   -2.4652    1.7326 H   0  0  0  0  0  0
    2.7419   -3.5155    3.7455 H   0  0  0  0  0  0
    3.9586   -2.1863    5.4025 H   0  0  0  0  0  0
    3.6939    2.3471    3.2187 H   0  0  0  0  0  0
    2.7272    3.9773    2.5326 H   0  0  0  0  0  0
    3.3281    5.3998    0.1089 H   0  0  0  0  0  0
    0.9443    5.2378   -0.3344 H   0  0  0  0  0  0
    0.5706    5.8187    1.2745 H   0  0  0  0  0  0
    1.8622    7.4035   -0.9747 H   0  0  0  0  0  0
    0.2782    7.6513   -0.2898 H   0  0  0  0  0  0
    1.9281    9.3295    0.5613 H   0  0  0  0  0  0
    1.2587    8.3748    1.8602 H   0  0  0  0  0  0
    3.9840    7.9693    0.5352 H   0  0  0  0  0  0
    3.7077    8.5719    2.1476 H   0  0  0  0  0  0
    2.8303    6.4328    2.8907 H   0  0  0  0  0  0
    4.3836    6.1566    2.1268 H   0  0  0  0  0  0
   -0.0214   -2.1334   -1.0835 C   0  0  0  0  0  0
   -0.5890   -0.7025   -1.0163 C   0  0  0  0  0  0
   -0.1427    0.1396    0.2124 C   0  0  0  0  0  0
   -0.7077   -0.4788    1.5231 C   0  0  0  0  0  0
    1.3007    0.1407    0.1293 O   0  0  0  0  0  0
   -0.6176    1.6168    0.0666 C   0  0  0  0  0  0
   -2.1346    1.8463   -0.0730 C   0  0  0  0  0  0
   -0.3573   -2.6374   -1.9901 H   0  0  0  0  0  0
   -0.3474   -2.7389   -0.2383 H   0  0  0  0  0  0
    1.0690   -2.1336   -1.0960 H   0  0  0  0  0  0
   -0.3129   -0.1785   -1.9328 H   0  0  0  0  0  0
   -1.6767   -0.7756   -1.0381 H   0  0  0  0  0  0
   -1.7931   -0.5721    1.4883 H   0  0  0  0  0  0
   -0.4617    0.1268    2.3959 H   0  0  0  0  0  0
   -0.3181   -1.4784    1.7040 H   0  0  0  0  0  0
   -0.2790    2.1884    0.9310 H   0  0  0  0  0  0
   -0.1245    2.0700   -0.7941 H   0  0  0  0  0  0
   -2.3533    2.9124   -0.1411 H   0  0  0  0  0  0
   -2.6852    1.4591    0.7839 H   0  0  0  0  0  0
   -2.5349    1.3799   -0.9728 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 46  1  0  0  0
 37 47  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 39 48  1  0  0  0
 39 49  1  0  0  0
 39 50  1  0  0  0
 41 42  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
 42 53  1  0  0  0
 42 54  1  0  0  0
 42 55  1  0  0  0
M  END
> <s_m_entry_id>
8013

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34118.5969592108

> <r_psp_Prime_Solv_GB>
-5186.69797396558

> <r_psp_Prime_Coulomb>
-26483.2077534114

> <r_psp_Prime_vdW>
-4047.1710963621

> <r_psp_Prime_Covalent>
4422.6418949542

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.79340277671

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.116093661622

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.841853391081

> <r_psp_Prime_Bond_SGB>
49968.7397633363

> <r_psp_Prime_Angle_Covalent>
2228.59356493988

> <r_psp_Prime_Angle_SGB>
-21657.2249771816

> <r_psp_Prime_Torsion_Covalent>
1726.20647662324

> <r_psp_Prime_NB14_LJ>
4244.49501467636

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25565.204924706

> <r_psp_Prime_NB14_SGB>
-15618.3077583687

> <r_psp_Prime_NBShort_LJ>
-7877.22020137471

> <r_psp_Prime_NBShort_Lipo>
-2177.79340277671

> <r_psp_Prime_NBShort_Elec>
-53065.7023464085

> <r_psp_Prime_NBShort_SGB>
18019.3512969452

> <r_psp_Prime_NBLong_LJ>
-414.445909663757

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.28966829109

> <r_psp_Prime_NBLong_SGB>
-1162.24204479302

> <r_psp_Prime_Self_SGB>
-34737.0142539038

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
937

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE9DKFtDSDNdKShbQ0gyXVtDSDNdKVtDSDJdW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
38.837751

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,529091-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2043

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.75432789551483

> <r_i_glide_ligand_efficiency>
-0.310173115820593

> <r_i_glide_ligand_efficiency_sa>
-0.906951691603046

> <r_i_glide_ligand_efficiency_ln>
-1.83800808969225

> <r_i_glide_gscore>
-7.75432789551483

> <r_i_glide_evdw>
-37.9997901916504

> <r_i_glide_ecoul>
-1.19137632846832

> <r_i_glide_energy>
-39.1911665201187

> <r_i_glide_einternal>
5.54894971847534

> <r_i_glide_emodel>
-54.2910235374407

> <i_i_glide_confnum>
71

> <i_i_glide_posenum>
264

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
529091

> <s_rge_R1_s_m_title>
529091

> <s_rge_R1_s_m_entry_id>
17674

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.861

> <s_rge_R1_s_m_smiles>
[*]OC(C)(CC)CC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
710

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
861

> <r_rge_R1_r_sd_MW>
102.1748

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.6207

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CCC(C)(O)CC

> <i_rge_R1_i_sd_canvasUID>
802

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CCC(C)(O)CC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
b71c02c931178c9feac45d9de0bed2cc8e8a320b1861e14f0b3038c7

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-35.0668504472051

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.50413406031294

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.96926402959434

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.018488578441179

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.8527801750652

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
27.7251062892992

> <r_psp_MMGBSA_dG_Bind_vdW>
-37.3858179521958

> <r_psp_Lig_Strain_Energy>
10.0498359017238

> <r_psp_Lig_Strain_Coulomb>
2.3121727579598

> <r_psp_Lig_Strain_Covalent>
2.96946489770738

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0413009784456158

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.36944388558355

> <r_psp_Lig_Strain_vdW>
6.17894311008574

> <r_psp_Ligand_Energy>
11.7209319702037

> <r_psp_Ligand_Coulomb>
-20.7878054081279

> <r_psp_Ligand_Covalent>
29.2661051031998

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.41599026416738

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-7.87129989228561

> <r_psp_Ligand_vdW>
13.5299224315848

> <r_psp_Complex_Energy>
-34118.5969592108

> <r_psp_Complex_Coulomb>
-26483.2077534114

> <r_psp_Complex_Covalent>
4422.6418949542

> <r_psp_Complex_Hbond>
-550.116093661622

> <r_psp_Complex_Lipo>
-2177.79340277671

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5186.69797396558

> <r_psp_Complex_vdW>
-4047.1710963621

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-45.1166863488834

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.81630681831302

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0184885784409516

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.8114791966145

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
29.0945501748847

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-43.5647610622859

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.4026740178882

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.1040110268323

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.31189442469561

> <r_i_glide_lipo>
-4.67760859832013

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.80640834784421

> <r_i_glide_erotb>
0.808385009502289

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2097

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   342.480

> <r_qp_dipole>
     6.915

> <r_qp_SASA>
   642.678

> <r_qp_FOSA>
   438.187

> <r_qp_FISA>
    48.258

> <r_qp_PISA>
   156.233

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1176.782

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0406351

> <r_qp_ACxDN^.5/SA>
   0.0071516

> <r_qp_glob>
   0.8387558

> <r_qp_QPpolrz>
    38.580

> <r_qp_QPlogPC16>
    11.047

> <r_qp_QPlogPoct>
    17.356

> <r_qp_QPlogPw>
     7.464

> <r_qp_QPlogPo/w>
     4.956

> <r_qp_QPlogS>
    -5.629

> <r_qp_CIQPlogS>
    -5.266

> <r_qp_QPlogHERG>
    -4.886

> <r_qp_QPPCaco>
  3453.587

> <r_qp_QPlogBB>
    -0.255

> <r_qp_QPPMDCK>
  1888.672

> <r_qp_QPlogKp>
    -1.282

> <r_qp_IP(eV)>
     8.358

> <r_qp_EA(eV)>
     0.424

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.851

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    52.801

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0419794107694417

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,530525
                    3D
 Structure written by MMmdl.
 52 54  0  0  1  0            999 V2000
   -0.8394    4.9544   -1.4502 C   0  0  0  0  0  0
   -0.8854    3.7761   -0.6968 C   0  0  0  0  0  0
   -0.3299    2.5494   -1.1566 C   0  0  0  0  0  0
    0.2879    2.5282   -2.4193 C   0  0  0  0  0  0
    0.3350    3.6989   -3.1743 C   0  0  0  0  0  0
   -0.2175    4.8841   -2.6968 C   0  0  0  0  0  0
   -0.5500    1.5559   -0.1364 C   0  0  0  0  0  0
   -1.2391    2.1957    0.9016 C   0  0  0  0  0  0
   -1.4103    3.5185    0.5466 N   0  0  0  0  0  0
   -1.6432    1.6611    2.1872 C   0  0  0  0  0  0
   -2.5713    2.3895    2.8411 N   0  0  0  0  0  0
   -1.1716    0.6109    2.6253 O   0  0  0  0  0  0
   -3.1320    2.0823    4.1586 C   0  0  0  0  0  0
   -2.1356    2.2157    5.3419 C   0  0  0  0  0  0
   -2.7697    1.9481    6.7212 C   0  0  0  0  0  0
   -4.0535    2.7638    6.9428 C   0  0  0  0  0  0
   -5.0698    2.5168    5.8166 C   0  0  0  0  0  0
   -4.4758    2.8036    4.4237 C   0  0  0  0  0  0
   -1.2623    5.8811   -1.0910 H   0  0  0  0  0  0
    0.7228    1.6178   -2.8047 H   0  0  0  0  0  0
    0.8085    3.6869   -4.1452 H   0  0  0  0  0  0
   -0.1619    5.7729   -3.3082 H   0  0  0  0  0  0
   -1.8643    4.1806    1.1588 H   0  0  0  0  0  0
   -2.8572    3.2691    2.4380 H   0  0  0  0  0  0
   -3.4004    1.0228    4.1335 H   0  0  0  0  0  0
   -1.2881    1.5428    5.2062 H   0  0  0  0  0  0
   -1.7349    3.2304    5.3497 H   0  0  0  0  0  0
   -2.9979    0.8850    6.8128 H   0  0  0  0  0  0
   -2.0487    2.1706    7.5087 H   0  0  0  0  0  0
   -4.4960    2.5065    7.9059 H   0  0  0  0  0  0
   -3.8101    3.8263    6.9917 H   0  0  0  0  0  0
   -5.4105    1.4810    5.8578 H   0  0  0  0  0  0
   -5.9560    3.1326    5.9753 H   0  0  0  0  0  0
   -4.3176    3.8807    4.3459 H   0  0  0  0  0  0
   -5.2059    2.5349    3.6587 H   0  0  0  0  0  0
   -0.0909    0.1101   -0.2320 C   0  0  0  0  0  0
    1.3736   -0.0578    0.2215 C   0  0  0  0  0  0
    1.9163   -1.4982    0.0957 C   0  0  2  0  0  0
    1.1781   -2.3629    0.9401 O   0  0  0  0  0  0
    3.4189   -1.5892    0.4418 C   0  0  0  0  0  0
    4.0334   -2.9826    0.2278 C   0  0  0  0  0  0
   -0.7356   -0.5407    0.3583 H   0  0  0  0  0  0
   -0.1972   -0.2482   -1.2568 H   0  0  0  0  0  0
    2.0007    0.6065   -0.3756 H   0  0  0  0  0  0
    1.4742    0.2809    1.2546 H   0  0  0  0  0  0
    1.7759   -1.8350   -0.9325 H   0  0  0  0  0  0
    0.2449   -2.2606    0.7390 H   0  0  0  0  0  0
    3.9714   -0.8755   -0.1709 H   0  0  0  0  0  0
    3.5790   -1.2832    1.4770 H   0  0  0  0  0  0
    5.0995   -2.9746    0.4560 H   0  0  0  0  0  0
    3.9194   -3.3103   -0.8060 H   0  0  0  0  0  0
    3.5657   -3.7297    0.8700 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
M  END
> <s_m_entry_id>
7743

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34130.8052652383

> <r_psp_Prime_Solv_GB>
-5189.23368555879

> <r_psp_Prime_Coulomb>
-26482.9253783543

> <r_psp_Prime_vdW>
-4054.7242805857

> <r_psp_Prime_Covalent>
4422.43017861671

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.5506734177

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.536003806996

> <r_psp_Prime_Packing>
-55.8575305711834

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.508437641651

> <r_psp_Prime_Bond_SGB>
49973.4571238431

> <r_psp_Prime_Angle_Covalent>
2228.09712832368

> <r_psp_Prime_Angle_SGB>
-21653.9878480944

> <r_psp_Prime_Torsion_Covalent>
1726.82461265138

> <r_psp_Prime_NB14_LJ>
4239.80134593016

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25570.316943881

> <r_psp_Prime_NB14_SGB>
-15620.8184364055

> <r_psp_Prime_NBShort_LJ>
-7879.62019995828

> <r_psp_Prime_NBShort_Lipo>
-2179.5506734177

> <r_psp_Prime_NBShort_Elec>
-53069.2406286964

> <r_psp_Prime_NBShort_SGB>
18019.4403496571

> <r_psp_Prime_NBLong_LJ>
-414.905426557587

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1015.99830646112

> <r_psp_Prime_NBLong_SGB>
-1164.35675205141

> <r_psp_Prime_Self_SGB>
-34742.9681225076

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
667

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NIMl1bQ0BIXShbT0hdKVtDSDJdW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
32.720927

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,530525-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2345

> <i_i_glide_rotatable_bonds>
8

> <r_i_docking_score>
-7.68956883628777

> <r_i_glide_ligand_efficiency>
-0.320398701511991

> <r_i_glide_ligand_efficiency_sa>
-0.924189778186398

> <r_i_glide_ligand_efficiency_ln>
-1.84046667384546

> <r_i_glide_gscore>
-7.68956883628777

> <r_i_glide_evdw>
-32.6885871887207

> <r_i_glide_ecoul>
0.631734192371368

> <r_i_glide_energy>
-32.0568529963493

> <r_i_glide_einternal>
2.11135911941528

> <r_i_glide_emodel>
-44.3980918658962

> <i_i_glide_confnum>
69

> <i_i_glide_posenum>
382

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
530525

> <s_rge_R1_s_m_title>
530525

> <s_rge_R1_s_m_entry_id>
17913

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.965

> <s_rge_R1_s_m_smiles>
[*]CCC(O)CC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
798

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
965

> <r_rge_R1_r_sd_MW>
88.1482

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.4157

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CCC(O)CC

> <i_rge_R1_i_sd_canvasUID>
906

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CCC(O)CC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
9a566b2680f2ef4c25687ea1b1d31eb2ffc2ac5be2d43c072a74b93d

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-40.1500425138802

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.88774528407157

> <r_psp_MMGBSA_dG_Bind_Covalent>
9.218584683058

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.438398723814998

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.831473120852

> <r_psp_MMGBSA_dG_Bind_Packing>
-0.0128881439745072

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
23.9529143384798

> <r_psp_MMGBSA_dG_Bind_vdW>
-42.1510362626091

> <r_psp_Lig_Strain_Energy>
13.7015959805122

> <r_psp_Lig_Strain_Coulomb>
0.547661403840252

> <r_psp_Lig_Strain_Covalent>
9.21878555116988

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.166260553138738

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.415475719765084

> <r_psp_Lig_Strain_vdW>
4.5168852984058

> <r_psp_Ligand_Energy>
4.59581800936809

> <r_psp_Ligand_Coulomb>
-19.1218191272267

> <r_psp_Ligand_Covalent>
22.8050681122454

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-3.19456795936537

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-6.63481953467925

> <r_psp_Ligand_vdW>
10.7419565183941

> <r_psp_Complex_Energy>
-34130.8052652383

> <r_psp_Complex_Coulomb>
-26482.9253783543

> <r_psp_Complex_Covalent>
4422.43017861671

> <r_psp_Complex_Hbond>
-550.536003806996

> <r_psp_Complex_Lipo>
-2179.5506734177

> <r_psp_Complex_Packing>
-55.8575305711834

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.23368555879

> <r_psp_Complex_vdW>
-4054.7242805857

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-53.8516384943432

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.43540668795322

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.438398723814771

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.6652125677083

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-0.012888143974557

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
24.3683900582473

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.6679215610193

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.67291843807834

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.50937765711751

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.60974753897235

> <r_i_glide_lipo>
-5.02100137236181

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.17350149733763

> <r_i_glide_erotb>
1.044603263992

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2140

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   328.453

> <r_qp_dipole>
     7.645

> <r_qp_SASA>
   677.661

> <r_qp_FOSA>
   425.672

> <r_qp_FISA>
    78.367

> <r_qp_PISA>
   173.622

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1173.919

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0497881

> <r_qp_ACxDN^.5/SA>
   0.0107349

> <r_qp_glob>
   0.7941658

> <r_qp_QPpolrz>
    37.990

> <r_qp_QPlogPC16>
    11.603

> <r_qp_QPlogPoct>
    19.205

> <r_qp_QPlogPw>
    10.051

> <r_qp_QPlogPo/w>
     4.146

> <r_qp_QPlogS>
    -5.588

> <r_qp_CIQPlogS>
    -4.536

> <r_qp_QPlogHERG>
    -5.691

> <r_qp_QPPCaco>
  1789.564

> <r_qp_QPlogBB>
    -0.687

> <r_qp_QPPMDCK>
   927.982

> <r_qp_QPlogKp>
    -1.680

> <r_qp_IP(eV)>
     8.476

> <r_qp_EA(eV)>
     0.488

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.516

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    69.107

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0176987735365199

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,531205
                    3D
 Structure written by MMmdl.
 43 46  0  0  1  0            999 V2000
   -3.3453    1.7410   -0.1736 C   0  0  0  0  0  0
   -2.2014    0.9408   -0.0781 C   0  0  0  0  0  0
   -2.2622   -0.4801   -0.0106 C   0  0  0  0  0  0
   -3.5265   -1.0957   -0.0473 C   0  0  0  0  0  0
   -4.6683   -0.3023   -0.1436 C   0  0  0  0  0  0
   -4.5759    1.0851   -0.2046 C   0  0  0  0  0  0
   -0.9079   -0.9664    0.0836 C   0  0  0  0  0  0
   -0.0670    0.1549    0.0566 C   0  0  0  0  0  0
   -0.8690    1.2753   -0.0239 N   0  0  0  0  0  0
    1.3731    0.2293    0.2024 C   0  0  0  0  0  0
    1.9364    1.3522   -0.2885 N   0  0  0  0  0  0
    2.0159   -0.6808    0.7269 O   0  0  0  0  0  0
    3.3633    1.6795   -0.2514 C   0  0  0  0  0  0
    3.7673    2.7462   -1.2981 C   0  0  0  0  0  0
    5.2626    3.1190   -1.2569 C   0  0  0  0  0  0
    5.7317    3.4920    0.1588 C   0  0  0  0  0  0
    5.4208    2.3699    1.1621 C   0  0  0  0  0  0
    3.9289    1.9819    1.1625 C   0  0  0  0  0  0
   -3.2882    2.8187   -0.2215 H   0  0  0  0  0  0
   -3.6200   -2.1708   -0.0042 H   0  0  0  0  0  0
   -5.6410   -0.7714   -0.1719 H   0  0  0  0  0  0
   -5.4819    1.6688   -0.2784 H   0  0  0  0  0  0
   -0.4815    2.2075   -0.0302 H   0  0  0  0  0  0
    1.3293    2.0735   -0.6484 H   0  0  0  0  0  0
    3.8878    0.7773   -0.5777 H   0  0  0  0  0  0
    3.5095    2.4055   -2.3022 H   0  0  0  0  0  0
    3.1922    3.6555   -1.1157 H   0  0  0  0  0  0
    5.8542    2.2783   -1.6230 H   0  0  0  0  0  0
    5.4569    3.9459   -1.9413 H   0  0  0  0  0  0
    6.8027    3.6986    0.1535 H   0  0  0  0  0  0
    5.2437    4.4146    0.4772 H   0  0  0  0  0  0
    6.0212    1.4916    0.9191 H   0  0  0  0  0  0
    5.7240    2.6747    2.1645 H   0  0  0  0  0  0
    3.3666    2.8109    1.5956 H   0  0  0  0  0  0
    3.7859    1.1259    1.8233 H   0  0  0  0  0  0
    0.4732   -3.1244   -0.4161 C   0  0  0  0  0  0
    0.3214   -4.4236    0.0774 C   0  0  0  0  0  0
   -0.6830   -4.5220    0.9150 N   0  0  0  0  0  0
   -1.1854   -3.2833    0.9680 N   0  0  0  0  0  0
   -0.5281   -2.3724    0.1793 C   0  0  0  0  0  0
   -1.9795   -3.0590    1.5498 H   0  0  0  0  0  0
    1.2186   -2.7768   -1.1160 H   0  0  0  0  0  0
    0.9360   -5.2750   -0.1749 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 40  2  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 37 38  2  0  0  0
 37 43  1  0  0  0
 38 39  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
M  END
> <s_m_entry_id>
7461

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34113.1192511015

> <r_psp_Prime_Solv_GB>
-5187.76004119321

> <r_psp_Prime_Coulomb>
-26465.5445544135

> <r_psp_Prime_vdW>
-4060.93888972349

> <r_psp_Prime_Covalent>
4417.60959155901

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2170.13521825954

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.097605083181

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.727911687728

> <r_psp_Prime_Bond_SGB>
49975.1781207313

> <r_psp_Prime_Angle_Covalent>
2222.97316267173

> <r_psp_Prime_Angle_SGB>
-21652.1493368351

> <r_psp_Prime_Torsion_Covalent>
1726.90851719955

> <r_psp_Prime_NB14_LJ>
4236.27506393944

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25552.0296990485

> <r_psp_Prime_NB14_SGB>
-15623.9771090968

> <r_psp_Prime_NBShort_LJ>
-7882.35941409906

> <r_psp_Prime_NBShort_Lipo>
-2170.13521825954

> <r_psp_Prime_NBShort_Elec>
-53036.8548122302

> <r_psp_Prime_NBShort_SGB>
18021.8887106039

> <r_psp_Prime_NBLong_LJ>
-414.85453956387

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.28055876814

> <r_psp_Prime_NBLong_SGB>
-1161.70974807966

> <r_psp_Prime_Self_SGB>
-34746.990678517

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
385

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jM1tjSF1bY0hdbltuSF0zKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
32.992569

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,531205-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1811

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-7.62443797016824

> <r_i_glide_ligand_efficiency>
-0.331497303050793

> <r_i_glide_ligand_efficiency_sa>
-0.942734233070686

> <r_i_glide_ligand_efficiency_ln>
-1.84365823576789

> <r_i_glide_gscore>
-7.62443797016824

> <r_i_glide_evdw>
-45.3634490966797

> <r_i_glide_ecoul>
0.575109601020813

> <r_i_glide_energy>
-44.7883394956589

> <r_i_glide_einternal>
1.47542202472687

> <r_i_glide_emodel>
-63.9833115274087

> <i_i_glide_confnum>
18

> <i_i_glide_posenum>
12

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
531205

> <s_rge_R1_s_m_title>
531205

> <s_rge_R1_s_m_entry_id>
17515

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.794

> <s_rge_R1_s_m_smiles>
[*]c1ccn[nH]1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
652

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
794

> <r_rge_R1_r_sd_MW>
68.0773

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
5

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
28.68

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.1966

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
c1cn[nH]c1

> <i_rge_R1_i_sd_canvasUID>
735

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
c1cn[nH]c1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
8281de5e39aa61fbb202a668c9282c0c1cc993b1868de8fba80523fa

> <i_psp_number_heavy_atoms>
23

> <r_psp_MMGBSA_dG_Bind>
-28.6319863643512

> <r_psp_MMGBSA_dG_Bind_Coulomb>
5.1466771899577

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.31305507948127

> <r_psp_MMGBSA_dG_Bind_Hbond>
-2.27373675443232e-013

> <r_psp_MMGBSA_dG_Bind_Lipo>
-18.6741544618076

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
30.5109421849302

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.9285063568104

> <r_psp_Lig_Strain_Energy>
3.04928164166091

> <r_psp_Lig_Strain_Coulomb>
-1.2975586526984

> <r_psp_Lig_Strain_Covalent>
2.31325594759439

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.00202547568663747

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.580994975355139

> <r_psp_Lig_Strain_vdW>
1.4505638957231

> <r_psp_Ligand_Energy>
10.7637759966277

> <r_psp_Ligand_Coulomb>
-11.7754176604981

> <r_psp_Ligand_Covalent>
24.8900106581225

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-0.936431460255806

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.7192030155545

> <r_psp_Ligand_vdW>
10.3048174748136

> <r_psp_Complex_Energy>
-34113.1192511015

> <r_psp_Complex_Coulomb>
-26465.5445544135

> <r_psp_Complex_Covalent>
4417.60959155901

> <r_psp_Complex_Hbond>
-550.097605083181

> <r_psp_Complex_Lipo>
-2170.13521825954

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.76004119321

> <r_psp_Complex_vdW>
-4060.93888972349

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-31.6812680059593

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
6.44423584261676

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-18.676179937489

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
29.9299472095763

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.379070252538

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.24486897236309

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.86730345854464

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-6.92347392339859

> <r_i_glide_lipo>
-3.85500408924664

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.36571014945804

> <r_i_glide_erotb>
0.778182283217295

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2185

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   308.382

> <r_qp_dipole>
     9.814

> <r_qp_SASA>
   600.352

> <r_qp_FOSA>
   237.434

> <r_qp_FISA>
   100.635

> <r_qp_PISA>
   262.283

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1028.034

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0936822

> <r_qp_ACxDN^.5/SA>
   0.0100977

> <r_qp_glob>
   0.8205357

> <r_qp_QPpolrz>
    36.209

> <r_qp_QPlogPC16>
    10.951

> <r_qp_QPlogPoct>
    19.297

> <r_qp_QPlogPw>
    11.033

> <r_qp_QPlogPo/w>
     3.456

> <r_qp_QPlogS>
    -5.240

> <r_qp_CIQPlogS>
    -4.673

> <r_qp_QPlogHERG>
    -5.687

> <r_qp_QPPCaco>
  1100.480

> <r_qp_QPlogBB>
    -0.554

> <r_qp_QPPMDCK>
   548.650

> <r_qp_QPlogKp>
    -2.258

> <r_qp_IP(eV)>
     8.478

> <r_qp_EA(eV)>
     0.742

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.465

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    76.529

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.00978641691723955

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,531205
                    3D
 Structure written by MMmdl.
 43 46  0  0  1  0            999 V2000
   -3.3311    1.7367    0.1770 C   0  0  0  0  0  0
   -2.1873    0.9362    0.0827 C   0  0  0  0  0  0
   -2.2481   -0.4845    0.0129 C   0  0  0  0  0  0
   -3.5128   -1.0994    0.0460 C   0  0  0  0  0  0
   -4.6546   -0.3060    0.1413 C   0  0  0  0  0  0
   -4.5619    1.0813    0.2048 C   0  0  0  0  0  0
   -0.8938   -0.9716   -0.0783 C   0  0  0  0  0  0
   -0.0526    0.1503   -0.0503 C   0  0  0  0  0  0
   -0.8550    1.2704    0.0306 N   0  0  0  0  0  0
    1.3876    0.2276   -0.1968 C   0  0  0  0  0  0
    1.9475    1.3523    0.2934 N   0  0  0  0  0  0
    2.0331   -0.6810   -0.7212 O   0  0  0  0  0  0
    3.3728    1.6869    0.2549 C   0  0  0  0  0  0
    3.9376    1.9836   -1.1604 C   0  0  0  0  0  0
    5.4264    2.3830   -1.1612 C   0  0  0  0  0  0
    5.7271    3.5154   -0.1665 C   0  0  0  0  0  0
    5.2612    3.1481    1.2517 C   0  0  0  0  0  0
    3.7693    2.7626    1.2951 C   0  0  0  0  0  0
   -3.2736    2.8142    0.2264 H   0  0  0  0  0  0
   -3.6065   -2.1742    0.0004 H   0  0  0  0  0  0
   -5.6274   -0.7746    0.1669 H   0  0  0  0  0  0
   -5.4679    1.6651    0.2779 H   0  0  0  0  0  0
   -0.4675    2.2027    0.0378 H   0  0  0  0  0  0
    1.3372    2.0715    0.6521 H   0  0  0  0  0  0
    3.9022    0.7897    0.5869 H   0  0  0  0  0  0
    3.8020    1.1219   -1.8153 H   0  0  0  0  0  0
    3.3697    2.8053   -1.5997 H   0  0  0  0  0  0
    6.0333    1.5116   -0.9101 H   0  0  0  0  0  0
    5.7288    2.6822   -2.1657 H   0  0  0  0  0  0
    6.7960    3.7322   -0.1626 H   0  0  0  0  0  0
    5.2308    4.4311   -0.4916 H   0  0  0  0  0  0
    5.8596    2.3153    1.6245 H   0  0  0  0  0  0
    5.4476    3.9813    1.9305 H   0  0  0  0  0  0
    3.1867    3.6661    1.1069 H   0  0  0  0  0  0
    3.5145    2.4262    2.3013 H   0  0  0  0  0  0
   -0.5242   -2.3812   -0.1769 C   0  0  0  0  0  0
   -1.1322   -3.3809   -0.9550 C   0  0  0  0  0  0
   -0.5709   -4.5613   -0.8210 N   0  0  0  0  0  0
    0.4163   -4.3533    0.0538 N   0  0  0  0  0  0
    0.4914   -3.0566    0.4820 C   0  0  0  0  0  0
    1.0312   -5.0959    0.3544 H   0  0  0  0  0  0
   -1.9752   -3.2372   -1.6149 H   0  0  0  0  0  0
    1.2410   -2.7416    1.1929 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 40  2  0  0  0
 36 37  1  0  0  0
 37 38  2  0  0  0
 37 42  1  0  0  0
 38 39  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 40 43  1  0  0  0
M  END
> <s_m_entry_id>
7299

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34114.5537151914

> <r_psp_Prime_Solv_GB>
-5185.57598349621

> <r_psp_Prime_Coulomb>
-26465.8585387191

> <r_psp_Prime_vdW>
-4060.80475430811

> <r_psp_Prime_Covalent>
4417.81658463218

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.6917250283

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.186764284272

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.075115539586

> <r_psp_Prime_Bond_SGB>
49975.8049369557

> <r_psp_Prime_Angle_Covalent>
2223.83610476067

> <r_psp_Prime_Angle_SGB>
-21650.3464727713

> <r_psp_Prime_Torsion_Covalent>
1725.90536433192

> <r_psp_Prime_NB14_LJ>
4236.27030575562

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25557.9461443569

> <r_psp_Prime_NB14_SGB>
-15628.1145090667

> <r_psp_Prime_NBShort_LJ>
-7882.27003234199

> <r_psp_Prime_NBShort_Lipo>
-2173.6917250283

> <r_psp_Prime_NBShort_Elec>
-53043.2995690343

> <r_psp_Prime_NBShort_SGB>
18025.7013979475

> <r_psp_Prime_NBLong_LJ>
-414.805027721736

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.49488595832

> <r_psp_Prime_NBLong_SGB>
-1161.06011067296

> <r_psp_Prime_Self_SGB>
-34747.5612258885

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
223

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jM1tjSF1uW25IXVtjSF0zKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
33.862214

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,531205-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1808

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-7.9468715496662

> <r_i_glide_ligand_efficiency>
-0.345516154333313

> <r_i_glide_ligand_efficiency_sa>
-0.982601981286826

> <r_i_glide_ligand_efficiency_ln>
-1.92162559895655

> <r_i_glide_gscore>
-7.9468715496662

> <r_i_glide_evdw>
-45.6840705871582

> <r_i_glide_ecoul>
0.0965675115585327

> <r_i_glide_energy>
-45.5875030755997

> <r_i_glide_einternal>
1.86628913879395

> <r_i_glide_emodel>
-66.0130544267606

> <i_i_glide_confnum>
21

> <i_i_glide_posenum>
210

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
531205

> <s_rge_R1_s_m_title>
531205

> <s_rge_R1_s_m_entry_id>
17512

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.794

> <s_rge_R1_s_m_smiles>
[*]c1cn[nH]c1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
652

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
794

> <r_rge_R1_r_sd_MW>
68.0773

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
5

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
28.68

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.1966

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
c1cn[nH]c1

> <i_rge_R1_i_sd_canvasUID>
735

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
c1cn[nH]c1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
9ac20275cf3af8cac691a3c81365f1dfd6c17872b825c92ec0b2379e

> <i_psp_number_heavy_atoms>
23

> <r_psp_MMGBSA_dG_Bind>
-33.7522847659056

> <r_psp_MMGBSA_dG_Bind_Coulomb>
1.60510932803663

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.23128105622891

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.08915920109132

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.7452206924399

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
32.3561653694569

> <r_psp_MMGBSA_dG_Bind_vdW>
-48.1104606260205

> <r_psp_Lig_Strain_Energy>
2.79455030386531

> <r_psp_Lig_Strain_Coulomb>
-1.49645322825099

> <r_psp_Lig_Strain_Covalent>
2.23148192434245

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0208214744965249

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.613450248033828

> <r_psp_Lig_Strain_vdW>
1.4252498852435

> <r_psp_Ligand_Energy>
14.4496103083463

> <r_psp_Ligand_Coulomb>
-8.5478341041379

> <r_psp_Ligand_Covalent>
25.1787777545366

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.42187199838167

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.3803685030754

> <r_psp_Ligand_vdW>
10.6209071594047

> <r_psp_Complex_Energy>
-34114.5537151914

> <r_psp_Complex_Coulomb>
-26465.8585387191

> <r_psp_Complex_Covalent>
4417.81658463218

> <r_psp_Complex_Hbond>
-550.186764284272

> <r_psp_Complex_Lipo>
-2173.6917250283

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5185.57598349621

> <r_psp_Complex_vdW>
-4060.80475430811

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-36.5468350697192

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
3.10156255624679

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0891592010910927

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.7660421669311

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
31.7427151214251

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.5357105112685

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.4674906419959

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.20123596299385

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.16160850519344

> <r_i_glide_lipo>
-4.01275928004345

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.44257615021592

> <r_i_glide_erotb>
0.778182283217295

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1911

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   308.382

> <r_qp_dipole>
     7.505

> <r_qp_SASA>
   595.686

> <r_qp_FOSA>
   237.425

> <r_qp_FISA>
   117.892

> <r_qp_PISA>
   240.369

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1023.519

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0550237

> <r_qp_ACxDN^.5/SA>
   0.0116306

> <r_qp_glob>
   0.8245404

> <r_qp_QPpolrz>
    35.819

> <r_qp_QPlogPC16>
    10.880

> <r_qp_QPlogPoct>
    18.963

> <r_qp_QPlogPw>
    11.482

> <r_qp_QPlogPo/w>
     3.106

> <r_qp_QPlogS>
    -5.043

> <r_qp_CIQPlogS>
    -4.510

> <r_qp_QPlogHERG>
    -5.517

> <r_qp_QPPCaco>
   754.972

> <r_qp_QPlogBB>
    -0.713

> <r_qp_QPPMDCK>
   365.096

> <r_qp_QPlogKp>
    -2.653

> <r_qp_IP(eV)>
     8.149

> <r_qp_EA(eV)>
     0.441

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.384

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    96.643

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    78.379

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.00619963025766862

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,531205
                    3D
 Structure written by MMmdl.
 43 46  0  0  1  0            999 V2000
   -3.3374    1.7415    0.1549 C   0  0  0  0  0  0
   -2.1946    0.9392    0.0628 C   0  0  0  0  0  0
   -2.2561   -0.4824    0.0101 C   0  0  0  0  0  0
   -3.5213   -1.0958    0.0573 C   0  0  0  0  0  0
   -4.6621   -0.3006    0.1504 C   0  0  0  0  0  0
   -4.5683    1.0871    0.1979 C   0  0  0  0  0  0
   -0.9021   -0.9724   -0.0785 C   0  0  0  0  0  0
   -0.0616    0.1518   -0.0705 C   0  0  0  0  0  0
   -0.8629    1.2728   -0.0002 N   0  0  0  0  0  0
    1.3765    0.2301   -0.2316 C   0  0  0  0  0  0
    1.9429    1.3418    0.2804 N   0  0  0  0  0  0
    2.0133   -0.6658   -0.7874 O   0  0  0  0  0  0
    3.3684    1.6746    0.2410 C   0  0  0  0  0  0
    3.9313    1.9934   -1.1705 C   0  0  0  0  0  0
    5.4204    2.3925   -1.1673 C   0  0  0  0  0  0
    5.7251    3.5063   -0.1526 C   0  0  0  0  0  0
    5.2624    3.1134    1.2594 C   0  0  0  0  0  0
    3.7699    2.7311    1.2987 C   0  0  0  0  0  0
   -3.2793    2.8194    0.1926 H   0  0  0  0  0  0
   -3.6163   -2.1709    0.0258 H   0  0  0  0  0  0
   -5.6352   -0.7684    0.1878 H   0  0  0  0  0  0
   -5.4735    1.6722    0.2709 H   0  0  0  0  0  0
   -0.4749    2.2049   -0.0073 H   0  0  0  0  0  0
    1.3375    2.0486    0.6704 H   0  0  0  0  0  0
    3.8966    0.7706    0.5552 H   0  0  0  0  0  0
    3.7949    1.1419   -1.8383 H   0  0  0  0  0  0
    3.3634    2.8224   -1.5960 H   0  0  0  0  0  0
    6.0272    1.5162   -0.9338 H   0  0  0  0  0  0
    5.7203    2.7099   -2.1668 H   0  0  0  0  0  0
    6.7941    3.7227   -0.1468 H   0  0  0  0  0  0
    5.2281    4.4281   -0.4592 H   0  0  0  0  0  0
    5.8594    2.2720    1.6144 H   0  0  0  0  0  0
    5.4528    3.9330    1.9533 H   0  0  0  0  0  0
    3.1895    3.6392    1.1271 H   0  0  0  0  0  0
    3.5159    2.3777    2.2991 H   0  0  0  0  0  0
   -1.1608   -3.3822   -0.9193 C   0  0  0  0  0  0
   -0.5351   -2.3893   -0.1476 C   0  0  0  0  0  0
    0.4615   -2.8901    0.5550 N   0  0  0  0  0  0
    0.4932   -4.1892    0.2392 N   0  0  0  0  0  0
   -0.4743   -4.5515   -0.6559 C   0  0  0  0  0  0
    1.1738   -4.8195    0.6381 H   0  0  0  0  0  0
   -2.0016   -3.2577   -1.5857 H   0  0  0  0  0  0
   -0.5756   -5.5685   -1.0054 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 40  2  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 40 43  1  0  0  0
M  END
> <s_m_entry_id>
7367

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34121.512089961

> <r_psp_Prime_Solv_GB>
-5185.2316537265

> <r_psp_Prime_Coulomb>
-26479.1483409044

> <r_psp_Prime_vdW>
-4060.67941204531

> <r_psp_Prime_Covalent>
4422.33434660019

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2171.90196615325

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.632529744211

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.334902502149

> <r_psp_Prime_Bond_SGB>
49973.5368541824

> <r_psp_Prime_Angle_Covalent>
2223.4691424069

> <r_psp_Prime_Angle_SGB>
-21649.9723601611

> <r_psp_Prime_Torsion_Covalent>
1731.53030169114

> <r_psp_Prime_NB14_LJ>
4236.52874199776

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25566.0490107238

> <r_psp_Prime_NB14_SGB>
-15629.1080355904

> <r_psp_Prime_NBShort_LJ>
-7882.60896899413

> <r_psp_Prime_NBShort_Lipo>
-2171.90196615325

> <r_psp_Prime_NBShort_Elec>
-53063.0390000202

> <r_psp_Prime_NBShort_SGB>
18026.3703258868

> <r_psp_Prime_NBLong_LJ>
-414.599185048948

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.84164839206

> <r_psp_Prime_NBLong_SGB>
-1161.00086613072

> <r_psp_Prime_Self_SGB>
-34745.0575719134

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
291

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jM1tjSF1bY0hdW25IXW4zKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.838326

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,531205-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1809

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.45685317211007

> <r_i_glide_ligand_efficiency>
-0.367689268352612

> <r_i_glide_ligand_efficiency_sa>
-1.04565936802089

> <r_i_glide_ligand_efficiency_ln>
-2.04494377952116

> <r_i_glide_gscore>
-8.45685317211007

> <r_i_glide_evdw>
-42.7350959777832

> <r_i_glide_ecoul>
-2.68965244293213

> <r_i_glide_energy>
-45.4247484207153

> <r_i_glide_einternal>
1.94890367984772

> <r_i_glide_emodel>
-66.7362132597734

> <i_i_glide_confnum>
69

> <i_i_glide_posenum>
68

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
531205

> <s_rge_R1_s_m_title>
531205

> <s_rge_R1_s_m_entry_id>
17513

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.794

> <s_rge_R1_s_m_smiles>
[*]c1cc[nH]n1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
652

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
794

> <r_rge_R1_r_sd_MW>
68.0773

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
5

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
28.68

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.1966

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
c1cn[nH]c1

> <i_rge_R1_i_sd_canvasUID>
735

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
c1cn[nH]c1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
eb6edfca1aa63e1011b70ede701276338930b76e9c1c9f0b4396d214

> <i_psp_number_heavy_atoms>
23

> <r_psp_MMGBSA_dG_Bind>
-39.9907579202554

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-11.2411846675459

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.87522702048318

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.534924661030004

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.1215448259768

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
33.9925491555296

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.9608799416205

> <r_psp_Lig_Strain_Energy>
5.96375609118867

> <r_psp_Lig_Strain_Coulomb>
-0.143999559486005

> <r_psp_Lig_Strain_Covalent>
5.875427888598

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0252574027606505

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.236092362025303

> <r_psp_Lig_Strain_vdW>
0.443162721341332

> <r_psp_Ligand_Energy>
13.7297086930319

> <r_psp_Ligand_Coulomb>
-8.99134229384331

> <r_psp_Ligand_Covalent>
26.0525937582975

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.25578898978882

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.6724225194353

> <r_psp_Ligand_vdW>
10.5966687378018

> <r_psp_Complex_Energy>
-34121.512089961

> <r_psp_Complex_Coulomb>
-26479.1483409044

> <r_psp_Complex_Covalent>
4422.33434660019

> <r_psp_Complex_Hbond>
-550.632529744211

> <r_psp_Complex_Lipo>
-2171.90196615325

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5185.2316537265

> <r_psp_Complex_vdW>
-4060.67941204531

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-45.9545140113914

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-11.0971851081013

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.534924661029777

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.1468022287327

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
34.2286415175568

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.4040426629663

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.7387286052285

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.60809290784274

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.67012788126229

> <r_i_glide_lipo>
-4.54546118260872

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.14937160738966

> <r_i_glide_erotb>
0.778182283217295

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1148

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   308.382

> <r_qp_dipole>
     3.247

> <r_qp_SASA>
   602.807

> <r_qp_FOSA>
   239.789

> <r_qp_FISA>
   102.654

> <r_qp_PISA>
   260.364

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1029.562

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0102386

> <r_qp_ACxDN^.5/SA>
   0.0114932

> <r_qp_glob>
   0.8180036

> <r_qp_QPpolrz>
    36.251

> <r_qp_QPlogPC16>
    10.963

> <r_qp_QPlogPoct>
    18.435

> <r_qp_QPlogPw>
    11.532

> <r_qp_QPlogPo/w>
     3.269

> <r_qp_QPlogS>
    -5.164

> <r_qp_CIQPlogS>
    -4.510

> <r_qp_QPlogHERG>
    -5.719

> <r_qp_QPPCaco>
  1053.015

> <r_qp_QPlogBB>
    -0.580

> <r_qp_QPPMDCK>
   523.117

> <r_qp_QPlogKp>
    -2.302

> <r_qp_IP(eV)>
     8.160

> <r_qp_EA(eV)>
     0.327

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.396

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    76.425

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.0105300703192204

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,531205
                    3D
 Structure written by MMmdl.
 43 46  0  0  1  0            999 V2000
   -3.3663    1.7016    0.2781 C   0  0  0  0  0  0
   -2.2179    0.9098    0.1664 C   0  0  0  0  0  0
   -2.2803   -0.5073    0.0397 C   0  0  0  0  0  0
   -3.5399   -1.1304    0.0247 C   0  0  0  0  0  0
   -4.6843   -0.3428    0.1361 C   0  0  0  0  0  0
   -4.5955    1.0413    0.2607 C   0  0  0  0  0  0
   -0.9219   -0.9636   -0.0440 C   0  0  0  0  0  0
   -0.0668    0.1410    0.0202 C   0  0  0  0  0  0
   -0.8810    1.2514    0.1417 N   0  0  0  0  0  0
    1.3763    0.2082   -0.1057 C   0  0  0  0  0  0
    1.9316    1.3655    0.3078 N   0  0  0  0  0  0
    2.0272   -0.7403   -0.5465 O   0  0  0  0  0  0
    3.3599    1.6881    0.2765 C   0  0  0  0  0  0
    3.9618    1.8675   -1.1433 C   0  0  0  0  0  0
    5.4549    2.2509   -1.1374 C   0  0  0  0  0  0
    5.7457    3.4540   -0.2261 C   0  0  0  0  0  0
    5.2388    3.2045    1.2037 C   0  0  0  0  0  0
    3.7412    2.8404    1.2371 C   0  0  0  0  0  0
   -3.3137    2.7763    0.3721 H   0  0  0  0  0  0
   -3.6248   -2.2032   -0.0684 H   0  0  0  0  0  0
   -5.6566   -0.8136    0.1264 H   0  0  0  0  0  0
   -5.5042    1.6192    0.3450 H   0  0  0  0  0  0
   -0.4999    2.1848    0.1916 H   0  0  0  0  0  0
    1.3189    2.1136    0.5962 H   0  0  0  0  0  0
    3.8732    0.8168    0.6920 H   0  0  0  0  0  0
    3.8330    0.9581   -1.7315 H   0  0  0  0  0  0
    3.4142    2.6570   -1.6605 H   0  0  0  0  0  0
    6.0443    1.3952   -0.8041 H   0  0  0  0  0  0
    5.7852    2.4672   -2.1541 H   0  0  0  0  0  0
    6.8170    3.6581   -0.2105 H   0  0  0  0  0  0
    5.2702    4.3471   -0.6341 H   0  0  0  0  0  0
    5.8164    2.3965    1.6557 H   0  0  0  0  0  0
    5.4192    4.0860    1.8202 H   0  0  0  0  0  0
    3.1752    3.7316    0.9606 H   0  0  0  0  0  0
    3.4552    2.5890    2.2596 H   0  0  0  0  0  0
   -0.3042   -4.3269   -0.9434 C   0  0  0  0  0  0
    0.2980   -4.1310    0.3045 C   0  0  0  0  0  0
    0.1369   -2.9063    0.7544 N   0  0  0  0  0  0
   -0.5678   -2.2837   -0.2033 N   0  0  0  0  0  0
   -0.8703   -3.1061   -1.2593 C   0  0  0  0  0  0
   -0.3225   -5.2333   -1.5306 H   0  0  0  0  0  0
    0.8415   -4.8735    0.8700 H   0  0  0  0  0  0
   -1.4381   -2.7541   -2.1083 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 40  2  0  0  0
 36 37  1  0  0  0
 36 41  1  0  0  0
 37 38  2  0  0  0
 37 42  1  0  0  0
 38 39  1  0  0  0
 39 40  1  0  0  0
 40 43  1  0  0  0
M  END
> <s_m_entry_id>
7698

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34119.7941045071

> <r_psp_Prime_Solv_GB>
-5189.23424718295

> <r_psp_Prime_Coulomb>
-26471.6195763912

> <r_psp_Prime_vdW>
-4059.72090270164

> <r_psp_Prime_Covalent>
4417.34696197607

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2170.20212348287

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.111682736973

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.043280203536

> <r_psp_Prime_Bond_SGB>
49981.6050902727

> <r_psp_Prime_Angle_Covalent>
2222.60533423142

> <r_psp_Prime_Angle_SGB>
-21653.5506277353

> <r_psp_Prime_Torsion_Covalent>
1727.69834754111

> <r_psp_Prime_NB14_LJ>
4236.73223091258

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25580.159813877

> <r_psp_Prime_NB14_SGB>
-15635.1298941955

> <r_psp_Prime_NBShort_LJ>
-7881.7739117425

> <r_psp_Prime_NBShort_Lipo>
-2170.20212348287

> <r_psp_Prime_NBShort_Elec>
-53070.587001545

> <r_psp_Prime_NBShort_SGB>
18031.4927859006

> <r_psp_Prime_NBLong_LJ>
-414.679221871721

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.80761127675

> <r_psp_Prime_NBLong_SGB>
-1164.14034295851

> <r_psp_Prime_Self_SGB>
-34749.511258467

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
622

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1uM25bY0hdW2NIXVtjSF0zKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.27082

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,531205-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1810

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.75592608719205

> <r_i_glide_ligand_efficiency>
-0.380692438573568

> <r_i_glide_ligand_efficiency_sa>
-1.082638654407

> <r_i_glide_ligand_efficiency_ln>
-2.11726232223125

> <r_i_glide_gscore>
-8.75592608719205

> <r_i_glide_evdw>
-43.5554428100586

> <r_i_glide_ecoul>
-2.11453104019165

> <r_i_glide_energy>
-45.6699738502502

> <r_i_glide_einternal>
2.26705265045166

> <r_i_glide_emodel>
-67.5844625620193

> <i_i_glide_confnum>
23

> <i_i_glide_posenum>
32

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
531205

> <s_rge_R1_s_m_title>
531205

> <s_rge_R1_s_m_entry_id>
17514

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.794

> <s_rge_R1_s_m_smiles>
[*]n1cccn1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
652

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
794

> <r_rge_R1_r_sd_MW>
68.0773

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
5

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
28.68

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.1966

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
c1cn[nH]c1

> <i_rge_R1_i_sd_canvasUID>
735

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
c1cn[nH]c1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
4767deb3d721afbdd57a0b7924f009d49aef06465847486377ac1c12

> <i_psp_number_heavy_atoms>
23

> <r_psp_MMGBSA_dG_Bind>
-43.7917743140206

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-7.65296091548225

> <r_psp_MMGBSA_dG_Bind_Covalent>
0.499993923673173

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0140776537917873

> <r_psp_MMGBSA_dG_Bind_Lipo>
-18.8262361008583

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.6422059256329

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.4406994931078

> <r_psp_Lig_Strain_Energy>
1.54564460586239

> <r_psp_Lig_Strain_Coulomb>
-0.724160255528922

> <r_psp_Lig_Strain_Covalent>
0.500194791785042

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.000831266394249019

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.598211699512746

> <r_psp_Lig_Strain_vdW>
1.17056710369928

> <r_psp_Ligand_Energy>
19.2487105406681

> <r_psp_Ligand_Coulomb>
-5.05080153275446

> <r_psp_Ligand_Covalent>
26.4404422309857

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-0.851255044528987

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.3246727459902

> <r_psp_Ligand_vdW>
10.034997632956

> <r_psp_Complex_Energy>
-34119.7941045071

> <r_psp_Complex_Coulomb>
-26471.6195763912

> <r_psp_Complex_Covalent>
4417.34696197607

> <r_psp_Complex_Hbond>
-550.111682736973

> <r_psp_Complex_Lipo>
-2170.20212348287

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.23424718295

> <r_psp_Complex_vdW>
-4059.72090270164

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-45.3374189198294

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.9288006599927

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0140776537915599

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-18.8270673672473

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.0439942261219

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-47.6112665968112

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.90399018756611

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.85598528134917

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.5892481109858

> <r_i_glide_lipo>
-4.42116220204281

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.61799437183487

> <r_i_glide_erotb>
0.778182283217295

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
619

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   308.382

> <r_qp_dipole>
     8.227

> <r_qp_SASA>
   605.358

> <r_qp_FOSA>
   237.566

> <r_qp_FISA>
    66.590

> <r_qp_PISA>
   301.202

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1039.417

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0651225

> <r_qp_ACxDN^.5/SA>
   0.0081766

> <r_qp_glob>
   0.8197456

> <r_qp_QPpolrz>
    37.036

> <r_qp_QPlogPC16>
    10.869

> <r_qp_QPlogPoct>
    17.634

> <r_qp_QPlogPw>
     9.613

> <r_qp_QPlogPo/w>
     4.027

> <r_qp_QPlogS>
    -5.545

> <r_qp_CIQPlogS>
    -4.790

> <r_qp_QPlogHERG>
    -5.885

> <r_qp_QPPCaco>
  2314.332

> <r_qp_QPlogBB>
    -0.218

> <r_qp_QPPMDCK>
  1225.324

> <r_qp_QPlogKp>
    -1.494

> <r_qp_IP(eV)>
     8.606

> <r_qp_EA(eV)>
     0.820

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.599

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    63.794

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.0282312559805755

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,532571
                    3D
 Structure written by MMmdl.
 43 46  0  0  1  0            999 V2000
   -3.3440    1.7611    0.0241 C   0  0  0  0  0  0
   -2.2011    0.9569   -0.0472 C   0  0  0  0  0  0
   -2.2565   -0.4670   -0.0325 C   0  0  0  0  0  0
   -3.5221   -1.0761    0.0687 C   0  0  0  0  0  0
   -4.6630   -0.2794    0.1413 C   0  0  0  0  0  0
   -4.5723    1.1087    0.1183 C   0  0  0  0  0  0
   -0.8979   -0.9606   -0.1194 C   0  0  0  0  0  0
   -0.0704    0.1744   -0.1774 C   0  0  0  0  0  0
   -0.8737    1.2935   -0.1436 N   0  0  0  0  0  0
    1.3591    0.2675   -0.3781 C   0  0  0  0  0  0
    1.9424    1.3217    0.2266 N   0  0  0  0  0  0
    1.9719   -0.5685   -1.0436 O   0  0  0  0  0  0
    3.3678    1.6529    0.1788 C   0  0  0  0  0  0
    3.8763    2.1594   -1.1973 C   0  0  0  0  0  0
    5.3678    2.5496   -1.2003 C   0  0  0  0  0  0
    5.7229    3.5126   -0.0558 C   0  0  0  0  0  0
    5.3117    2.9330    1.3071 C   0  0  0  0  0  0
    3.8181    2.5551    1.3533 C   0  0  0  0  0  0
   -3.2874    2.8397    0.0097 H   0  0  0  0  0  0
   -3.6217   -2.1508    0.0933 H   0  0  0  0  0  0
   -5.6340   -0.7466    0.2178 H   0  0  0  0  0  0
   -5.4772    1.6957    0.1768 H   0  0  0  0  0  0
   -0.4902    2.2257   -0.2006 H   0  0  0  0  0  0
    1.3518    1.9854    0.7054 H   0  0  0  0  0  0
    3.9024    0.7142    0.3477 H   0  0  0  0  0  0
    3.7058    1.4067   -1.9682 H   0  0  0  0  0  0
    3.2986    3.0400   -1.4829 H   0  0  0  0  0  0
    5.9760    1.6478   -1.1143 H   0  0  0  0  0  0
    5.6303    3.0005   -2.1581 H   0  0  0  0  0  0
    6.7937    3.7203   -0.0636 H   0  0  0  0  0  0
    5.2240    4.4703   -0.2131 H   0  0  0  0  0  0
    5.9145    2.0489    1.5203 H   0  0  0  0  0  0
    5.5369    3.6498    2.0979 H   0  0  0  0  0  0
    3.2400    3.4803    1.3289 H   0  0  0  0  0  0
    3.5992    2.0706    2.3062 H   0  0  0  0  0  0
   -0.5021   -2.4095   -0.1098 C   0  0  0  0  0  0
    0.6592   -2.7437    0.5199 N   0  0  0  0  0  0
    0.9485   -4.0713    0.5049 C   0  0  0  0  0  0
    0.1876   -5.0453   -0.0605 N   0  0  0  0  0  0
   -0.9494   -4.5890   -0.6490 C   0  0  0  0  0  0
   -1.3520   -3.2917   -0.7057 N   0  0  0  0  0  0
    1.8642   -4.3793    0.9874 H   0  0  0  0  0  0
   -1.5916   -5.3232   -1.1128 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 41  1  0  0  0
 36 37  2  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 42  1  0  0  0
 39 40  1  0  0  0
 40 41  2  0  0  0
 40 43  1  0  0  0
M  END
> <s_m_entry_id>
7220

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34138.0266142525

> <r_psp_Prime_Solv_GB>
-5191.19209692452

> <r_psp_Prime_Coulomb>
-26504.1240242829

> <r_psp_Prime_vdW>
-4047.40044749598

> <r_psp_Prime_Covalent>
4421.18270364569

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2170.11545466528

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.124760541966

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.277058354859

> <r_psp_Prime_Bond_SGB>
49980.6162689229

> <r_psp_Prime_Angle_Covalent>
2222.96155316754

> <r_psp_Prime_Angle_SGB>
-21664.6839412219

> <r_psp_Prime_Torsion_Covalent>
1729.94409212329

> <r_psp_Prime_NB14_LJ>
4248.93941231382

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25537.7711263292

> <r_psp_Prime_NB14_SGB>
-15619.410433623

> <r_psp_Prime_NBShort_LJ>
-7881.68817971957

> <r_psp_Prime_NBShort_Lipo>
-2170.11545466528

> <r_psp_Prime_NBShort_Elec>
-53060.5996513015

> <r_psp_Prime_NBShort_SGB>
18024.5179249616

> <r_psp_Prime_NBLong_LJ>
-414.651680090236

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.70450068938

> <r_psp_Prime_NBLong_SGB>
-1166.8104714791

> <r_psp_Prime_Self_SGB>
-34745.421444485

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
144

> <i_lp_mmshare_version>
53156

> <s_epik_input>
bjFbY0hdbltjSF1uYzEtYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
48.054984

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,532571-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1677

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.87738937527988

> <r_i_glide_ligand_efficiency>
-0.369891223969995

> <r_i_glide_ligand_efficiency_sa>
-1.06695091653214

> <r_i_glide_ligand_efficiency_ln>
-2.12476663435918

> <r_i_glide_gscore>
-8.87738937527988

> <r_i_glide_evdw>
-44.5827674865723

> <r_i_glide_ecoul>
-1.88756883144379

> <r_i_glide_energy>
-46.4703363180161

> <r_i_glide_einternal>
1.9724280834198

> <r_i_glide_emodel>
-69.367363137929

> <i_i_glide_confnum>
25

> <i_i_glide_posenum>
247

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
532571

> <s_rge_R1_s_m_title>
532571

> <s_rge_R1_s_m_entry_id>
17379

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.722

> <s_rge_R1_s_m_smiles>
[*]c1ncncn1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
584

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
722

> <r_rge_R1_r_sd_MW>
81.076

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
3

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
38.67

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.0543

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
c1ncncn1

> <i_rge_R1_i_sd_canvasUID>
663

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
c1ncncn1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
23965c6c392941e28b815c7c69c7e144fe5541116d88e1b1546457a6

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-41.8007528267772

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.51240470554694

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.11463117630774

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0271554587855007

> <r_psp_MMGBSA_dG_Bind_Lipo>
-18.7468268492539

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
26.8706052305715

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.4996022199725

> <r_psp_Lig_Strain_Energy>
4.01702198409603

> <r_psp_Lig_Strain_Coulomb>
1.20283679273673

> <r_psp_Lig_Strain_Covalent>
2.11483204442024

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.00625196038335474

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.295188791032189

> <r_psp_Lig_Strain_vdW>
0.988289977587858

> <r_psp_Ligand_Energy>
-0.974820691962492

> <r_psp_Ligand_Coulomb>
-40.6958056343714

> <r_psp_Ligand_Covalent>
28.6615466479737

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-0.843995478544521

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.5109217925001

> <r_psp_Ligand_vdW>
23.4143555654798

> <r_psp_Complex_Energy>
-34138.0266142525

> <r_psp_Complex_Coulomb>
-26504.1240242829

> <r_psp_Complex_Covalent>
4421.18270364569

> <r_psp_Complex_Hbond>
-550.124760541966

> <r_psp_Complex_Lipo>
-2170.11545466528

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5191.19209692452

> <r_psp_Complex_vdW>
-4047.40044749598

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-45.817774810821

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.71524149832476

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0271554587852734

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-18.7530788096324

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
27.1657940216055

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.4878921975651

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.74169803444905

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.61254705167357

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.0048382630092

> <r_i_glide_lipo>
-3.74780862447962

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-3.34097940425922

> <r_i_glide_erotb>
0.723672352504144

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
459

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   321.381

> <r_qp_dipole>
     7.596

> <r_qp_SASA>
   619.762

> <r_qp_FOSA>
   237.397

> <r_qp_FISA>
    98.753

> <r_qp_PISA>
   283.612

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1062.046

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     6.000

> <r_qp_dip^2/V>
   0.0543336

> <r_qp_ACxDN^.5/SA>
   0.0136912

> <r_qp_glob>
   0.8122742

> <r_qp_QPpolrz>
    37.773

> <r_qp_QPlogPC16>
    11.188

> <r_qp_QPlogPoct>
    19.203

> <r_qp_QPlogPw>
    12.210

> <r_qp_QPlogPo/w>
     2.818

> <r_qp_QPlogS>
    -4.681

> <r_qp_CIQPlogS>
    -4.221

> <r_qp_QPlogHERG>
    -5.922

> <r_qp_QPPCaco>
  1146.637

> <r_qp_QPlogBB>
    -0.555

> <r_qp_QPPMDCK>
   573.565

> <r_qp_QPlogKp>
    -2.148

> <r_qp_IP(eV)>
     8.575

> <r_qp_EA(eV)>
     0.946

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.235

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    81.215

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0198951752669828

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,532575
                    3D
 Structure written by MMmdl.
 42 45  0  0  1  0            999 V2000
   -3.3483    1.7506    0.1446 C   0  0  0  0  0  0
   -2.2050    0.9492    0.0503 C   0  0  0  0  0  0
   -2.2663   -0.4722   -0.0099 C   0  0  0  0  0  0
   -3.5310   -1.0867    0.0347 C   0  0  0  0  0  0
   -4.6720   -0.2921    0.1299 C   0  0  0  0  0  0
   -4.5789    1.0955    0.1829 C   0  0  0  0  0  0
   -0.9127   -0.9609   -0.1050 C   0  0  0  0  0  0
   -0.0722    0.1620   -0.0878 C   0  0  0  0  0  0
   -0.8728    1.2828   -0.0090 N   0  0  0  0  0  0
    1.3652    0.2395   -0.2502 C   0  0  0  0  0  0
    1.9364    1.3399    0.2806 N   0  0  0  0  0  0
    1.9973   -0.6472   -0.8257 O   0  0  0  0  0  0
    3.3629    1.6686    0.2357 C   0  0  0  0  0  0
    3.9087    2.0268   -1.1729 C   0  0  0  0  0  0
    5.4007    2.4132   -1.1777 C   0  0  0  0  0  0
    5.7283    3.4935   -0.1344 C   0  0  0  0  0  0
    5.2787    3.0641    1.2716 C   0  0  0  0  0  0
    3.7836    2.6920    1.3183 C   0  0  0  0  0  0
   -3.2906    2.8284    0.1869 H   0  0  0  0  0  0
   -3.6257   -2.1618   -0.0011 H   0  0  0  0  0  0
   -5.6452   -0.7600    0.1634 H   0  0  0  0  0  0
   -5.4843    1.6801    0.2565 H   0  0  0  0  0  0
   -0.4844    2.2147   -0.0094 H   0  0  0  0  0  0
    1.3358    2.0415    0.6872 H   0  0  0  0  0  0
    3.8909    0.7537    0.5178 H   0  0  0  0  0  0
    3.7563    1.1972   -1.8645 H   0  0  0  0  0  0
    3.3410    2.8720   -1.5655 H   0  0  0  0  0  0
    6.0025    1.5250   -0.9785 H   0  0  0  0  0  0
    5.6906    2.7571   -2.1713 H   0  0  0  0  0  0
    6.7997    3.6984   -0.1361 H   0  0  0  0  0  0
    5.2374    4.4291   -0.4073 H   0  0  0  0  0  0
    5.8736    2.2084    1.5950 H   0  0  0  0  0  0
    5.4839    3.8620    1.9864 H   0  0  0  0  0  0
    3.2081    3.6089    1.1791 H   0  0  0  0  0  0
    3.5386    2.3125    2.3117 H   0  0  0  0  0  0
    0.3645   -4.2065    0.0233 C   0  0  0  0  0  0
    0.4660   -2.9488    0.4272 N   0  0  0  0  0  0
   -0.5408   -2.3741   -0.1853 C   0  0  0  0  0  0
   -1.2041   -3.3118   -0.9277 N   0  0  0  0  0  0
   -0.6212   -4.5023   -0.7958 N   0  0  0  0  0  0
   -2.0162   -3.1519   -1.5061 H   0  0  0  0  0  0
    1.0646   -4.9594    0.3544 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 40  2  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
M  END
> <s_m_entry_id>
7164

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34119.234044748

> <r_psp_Prime_Solv_GB>
-5187.01798723415

> <r_psp_Prime_Coulomb>
-26476.2121700715

> <r_psp_Prime_vdW>
-4059.73049807478

> <r_psp_Prime_Covalent>
4420.40534194007

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2170.27772560165

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.148471718378

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.549137043819

> <r_psp_Prime_Bond_SGB>
49973.1999160449

> <r_psp_Prime_Angle_Covalent>
2224.72217776802

> <r_psp_Prime_Angle_SGB>
-21651.5536566744

> <r_psp_Prime_Torsion_Covalent>
1728.13402712822

> <r_psp_Prime_NB14_LJ>
4236.32404168359

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25561.7061969735

> <r_psp_Prime_NB14_SGB>
-15626.4600711411

> <r_psp_Prime_NBShort_LJ>
-7881.35616323984

> <r_psp_Prime_NBShort_Lipo>
-2170.27772560165

> <r_psp_Prime_NBShort_Elec>
-53055.2911914575

> <r_psp_Prime_NBShort_SGB>
18025.0428142404

> <r_psp_Prime_NBLong_LJ>
-414.698376518536

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.37282441252

> <r_psp_Prime_NBLong_SGB>
-1162.1764568788

> <r_psp_Prime_Self_SGB>
-34745.0705328251

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
88

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jM25bY0hdbltuSF0zKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0052

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0052

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
36.441184

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,532575-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1813

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.03979126957746

> <r_i_glide_ligand_efficiency>
-0.349556142155542

> <r_i_glide_ligand_efficiency_sa>
-0.994091169241456

> <r_i_glide_ligand_efficiency_ln>
-1.94409442978053

> <r_i_glide_gscore>
-8.03979126957746

> <r_i_glide_evdw>
-42.3821792602539

> <r_i_glide_ecoul>
-1.90009748935699

> <r_i_glide_energy>
-44.2822767496109

> <r_i_glide_einternal>
2.09575819969177

> <r_i_glide_emodel>
-64.6973310025482

> <i_i_glide_confnum>
37

> <i_i_glide_posenum>
30

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
532575

> <s_rge_R1_s_m_title>
532575

> <s_rge_R1_s_m_entry_id>
17517

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.795

> <s_rge_R1_s_m_smiles>
[*]c1ncn[nH]1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
653

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
795

> <r_rge_R1_r_sd_MW>
69.0653

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
5

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
41.57

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-1.0944

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
c1nc[nH]n1

> <i_rge_R1_i_sd_canvasUID>
736

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
c1nc[nH]n1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
607a56aa488bd5d860e1695e70aab64b8f8fe5bac6a1a845b4a08759

> <i_psp_number_heavy_atoms>
23

> <r_psp_MMGBSA_dG_Bind>
-38.2051436255642

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-8.07925565673941

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.23538832818667

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.050866635197508

> <r_psp_MMGBSA_dG_Bind_Lipo>
-18.7984127488216

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
33.2807155233631

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.7927124362568

> <r_psp_Lig_Strain_Energy>
2.90723477573866

> <r_psp_Lig_Strain_Coulomb>
0.294925809118848

> <r_psp_Lig_Strain_Covalent>
2.23558919629835

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.00214244314714662

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.12049088307046

> <r_psp_Lig_Strain_vdW>
0.499353096539032

> <r_psp_Ligand_Energy>
14.2221396114088

> <r_psp_Ligand_Coulomb>
-9.2171004717556

> <r_psp_Ligand_Covalent>
27.763427790469

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-0.954680515343471

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-13.7469223949236

> <r_psp_Ligand_vdW>
10.3774152029625

> <r_psp_Complex_Energy>
-34119.234044748

> <r_psp_Complex_Coulomb>
-26476.2121700715

> <r_psp_Complex_Covalent>
4420.40534194007

> <r_psp_Complex_Hbond>
-550.148471718378

> <r_psp_Complex_Lipo>
-2170.27772560165

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.01798723415

> <r_psp_Complex_vdW>
-4059.73049807478

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-41.1123784012525

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-8.37418146590062

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0508666351972806

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-18.7962703056696

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
33.4012064064354

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-47.2920655328003

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.66109320111149

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.49163980166723

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.23835015375071

> <r_i_glide_lipo>
-3.54792632647498

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.86156601076338

> <r_i_glide_erotb>
0.773824654077144

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1808

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   309.370

> <r_qp_dipole>
     9.960

> <r_qp_SASA>
   595.343

> <r_qp_FOSA>
   237.507

> <r_qp_FISA>
   122.901

> <r_qp_PISA>
   234.935

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1016.120

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0976296

> <r_qp_ACxDN^.5/SA>
   0.0145467

> <r_qp_glob>
   0.8210340

> <r_qp_QPpolrz>
    35.471

> <r_qp_QPlogPC16>
    10.797

> <r_qp_QPlogPoct>
    19.967

> <r_qp_QPlogPw>
    12.464

> <r_qp_QPlogPo/w>
     2.659

> <r_qp_QPlogS>
    -4.805

> <r_qp_CIQPlogS>
    -4.202

> <r_qp_QPlogHERG>
    -5.548

> <r_qp_QPPCaco>
   676.754

> <r_qp_QPlogBB>
    -0.773

> <r_qp_QPPMDCK>
   324.389

> <r_qp_QPlogKp>
    -2.765

> <r_qp_IP(eV)>
     8.672

> <r_qp_EA(eV)>
     0.806

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.222

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    93.176

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    89.818

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.00833506618136904

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,532575
                    3D
 Structure written by MMmdl.
 42 45  0  0  1  0            999 V2000
   -3.3328    1.7452   -0.1186 C   0  0  0  0  0  0
   -2.1897    0.9423   -0.0357 C   0  0  0  0  0  0
   -2.2504   -0.4798    0.0053 C   0  0  0  0  0  0
   -3.5160   -1.0924   -0.0477 C   0  0  0  0  0  0
   -4.6571   -0.2967   -0.1317 C   0  0  0  0  0  0
   -4.5636    1.0914   -0.1653 C   0  0  0  0  0  0
   -0.8951   -0.9713    0.0917 C   0  0  0  0  0  0
   -0.0568    0.1549    0.0902 C   0  0  0  0  0  0
   -0.8582    1.2759    0.0270 N   0  0  0  0  0  0
    1.3798    0.2371    0.2572 C   0  0  0  0  0  0
    1.9485    1.3358   -0.2797 N   0  0  0  0  0  0
    2.0129   -0.6432    0.8416 O   0  0  0  0  0  0
    3.3728    1.6718   -0.2330 C   0  0  0  0  0  0
    3.7896    2.6924   -1.3198 C   0  0  0  0  0  0
    5.2811    3.0783   -1.2695 C   0  0  0  0  0  0
    5.7230    3.5158    0.1364 C   0  0  0  0  0  0
    5.4020    2.4359    1.1819 C   0  0  0  0  0  0
    3.9124    2.0407    1.1750 C   0  0  0  0  0  0
   -3.2747    2.8234   -0.1458 H   0  0  0  0  0  0
   -3.6112   -2.1679   -0.0248 H   0  0  0  0  0  0
   -5.6301   -0.7643   -0.1718 H   0  0  0  0  0  0
   -5.4689    1.6772   -0.2298 H   0  0  0  0  0  0
   -0.4707    2.2081    0.0410 H   0  0  0  0  0  0
    1.3455    2.0325   -0.6914 H   0  0  0  0  0  0
    3.9065    0.7582   -0.5082 H   0  0  0  0  0  0
    3.5525    2.3047   -2.3119 H   0  0  0  0  0  0
    3.2054    3.6048   -1.1888 H   0  0  0  0  0  0
    5.8843    2.2270   -1.5890 H   0  0  0  0  0  0
    5.4813    3.8758   -1.9862 H   0  0  0  0  0  0
    6.7925    3.7302    0.1398 H   0  0  0  0  0  0
    5.2230    4.4476    0.4059 H   0  0  0  0  0  0
    6.0098    1.5512    0.9856 H   0  0  0  0  0  0
    5.6879    2.7841    2.1752 H   0  0  0  0  0  0
    3.3394    2.8856    1.5602 H   0  0  0  0  0  0
    3.7619    1.2150    1.8715 H   0  0  0  0  0  0
   -0.5183   -2.3916    0.1501 C   0  0  0  0  0  0
    0.5183   -2.8778   -0.5266 N   0  0  0  0  0  0
    0.5007   -4.1454   -0.2079 C   0  0  0  0  0  0
   -0.5409   -4.3923    0.6358 N   0  0  0  0  0  0
   -1.2060   -3.2621    0.8667 N   0  0  0  0  0  0
   -0.7949   -5.2827    1.0392 H   0  0  0  0  0  0
    1.1697   -4.9315   -0.5256 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 40  2  0  0  0
 36 37  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 38 42  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
M  END
> <s_m_entry_id>
7134

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34118.5052753313

> <r_psp_Prime_Solv_GB>
-5186.26775477381

> <r_psp_Prime_Coulomb>
-26478.1152771644

> <r_psp_Prime_vdW>
-4060.39636135234

> <r_psp_Prime_Covalent>
4425.04525451404

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2171.89644150447

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.622161062725

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.633488935026

> <r_psp_Prime_Bond_SGB>
49972.8425598632

> <r_psp_Prime_Angle_Covalent>
2225.08753461926

> <r_psp_Prime_Angle_SGB>
-21650.132495998

> <r_psp_Prime_Torsion_Covalent>
1732.32423095976

> <r_psp_Prime_NB14_LJ>
4236.71053481888

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25573.4064331505

> <r_psp_Prime_NB14_SGB>
-15632.1476832851

> <r_psp_Prime_NBShort_LJ>
-7882.45680694486

> <r_psp_Prime_NBShort_Lipo>
-2171.89644150447

> <r_psp_Prime_NBShort_Elec>
-53069.633966512

> <r_psp_Prime_NBShort_SGB>
18029.6025194663

> <r_psp_Prime_NBLong_LJ>
-414.650089226363

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.112256197

> <r_psp_Prime_NBLong_SGB>
-1162.0274688549

> <r_psp_Prime_Self_SGB>
-34744.4051859652

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
58

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jM25bY0hdW25IXW4zKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0024

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0024

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
37.870559

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,532575-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1812

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.46415234210698

> <r_i_glide_ligand_efficiency>
-0.368006623569869

> <r_i_glide_ligand_efficiency_sa>
-1.04656188404318

> <r_i_glide_ligand_efficiency_ln>
-2.04670878501163

> <r_i_glide_gscore>
-8.46415234210698

> <r_i_glide_evdw>
-43.5196723937988

> <r_i_glide_ecoul>
-2.87492418289185

> <r_i_glide_energy>
-46.3945965766907

> <r_i_glide_einternal>
1.88111543655396

> <r_i_glide_emodel>
-67.3371313006564

> <i_i_glide_confnum>
20

> <i_i_glide_posenum>
330

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
532575

> <s_rge_R1_s_m_title>
532575

> <s_rge_R1_s_m_entry_id>
17516

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.795

> <s_rge_R1_s_m_smiles>
[*]c1nc[nH]n1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
653

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
795

> <r_rge_R1_r_sd_MW>
69.0653

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
5

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
41.57

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-1.0944

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
c1nc[nH]n1

> <i_rge_R1_i_sd_canvasUID>
736

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
c1nc[nH]n1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
7ced4f9064f0ed7de8c778b9ef62722d83fe4021bf7d3b5ae84716a4

> <i_psp_number_heavy_atoms>
23

> <r_psp_MMGBSA_dG_Bind>
-39.0726893269748

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-10.6415750312226

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.24467731092864

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.524555979543948

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.0968309701834

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
34.1886352480778

> <r_psp_MMGBSA_dG_Bind_vdW>
-48.2430399049372

> <r_psp_Lig_Strain_Energy>
6.13706974938158

> <r_psp_Lig_Strain_Coulomb>
0.372044756259655

> <r_psp_Lig_Strain_Covalent>
6.24487817904217

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0329853902322519

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.429817729792987

> <r_psp_Lig_Strain_vdW>
-0.0830208463595365

> <r_psp_Ligand_Energy>
15.8184547294668

> <r_psp_Ligand_Coulomb>
-8.55788819022268

> <r_psp_Ligand_Covalent>
28.3940513817059

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.2749781968109

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-13.9046096592936

> <r_psp_Ligand_vdW>
11.1618793940881

> <r_psp_Complex_Energy>
-34118.5052753313

> <r_psp_Complex_Coulomb>
-26478.1152771644

> <r_psp_Complex_Covalent>
4425.04525451404

> <r_psp_Complex_Hbond>
-550.622161062725

> <r_psp_Complex_Lipo>
-2171.89644150447

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5186.26775477381

> <r_psp_Complex_vdW>
-4060.39636135234

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-45.2097590763078

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-11.0136197875217

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.52455597954372

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.1298163604106

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
34.6184529778729

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.1600190585823

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.69881257943369

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.54821886915053

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.44813057082128

> <r_i_glide_lipo>
-3.44873890299602

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-3.18201584606438

> <r_i_glide_erotb>
0.773824654077144

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1135

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   309.370

> <r_qp_dipole>
     2.575

> <r_qp_SASA>
   594.058

> <r_qp_FOSA>
   237.488

> <r_qp_FISA>
   120.168

> <r_qp_PISA>
   236.402

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1014.710

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0065347

> <r_qp_ACxDN^.5/SA>
   0.0160359

> <r_qp_glob>
   0.8220481

> <r_qp_QPpolrz>
    35.428

> <r_qp_QPlogPC16>
    10.776

> <r_qp_QPlogPoct>
    18.966

> <r_qp_QPlogPw>
    12.944

> <r_qp_QPlogPo/w>
     2.493

> <r_qp_QPlogS>
    -4.667

> <r_qp_CIQPlogS>
    -4.039

> <r_qp_QPlogHERG>
    -5.539

> <r_qp_QPPCaco>
   718.372

> <r_qp_QPlogBB>
    -0.743

> <r_qp_QPPMDCK>
   346.004

> <r_qp_QPlogKp>
    -2.709

> <r_qp_IP(eV)>
     8.235

> <r_qp_EA(eV)>
     0.355

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.149

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    92.668

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    88.773

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.0129934637027075

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,532676
                    3D
 Structure written by MMmdl.
 46 49  0  0  1  0            999 V2000
   -3.2851   -1.6926    0.1366 C   0  0  0  0  0  0
   -2.2288   -0.7783    0.0571 C   0  0  0  0  0  0
   -0.8639   -1.1826    0.0156 C   0  0  0  0  0  0
   -0.5761   -2.5588    0.0650 C   0  0  0  0  0  0
   -1.6253   -3.4728    0.1461 C   0  0  0  0  0  0
   -2.9493   -3.0454    0.1796 C   0  0  0  0  0  0
   -0.0599    0.0122   -0.0685 C   0  0  0  0  0  0
   -0.9468    1.1002   -0.0637 C   0  0  0  0  0  0
   -2.2292    0.5948   -0.0021 N   0  0  0  0  0  0
   -0.6737    2.5143   -0.2227 C   0  0  0  0  0  0
   -1.6147    3.3325    0.2912 N   0  0  0  0  0  0
    0.3490    2.9157   -0.7800 O   0  0  0  0  0  0
   -1.5939    4.7961    0.2461 C   0  0  0  0  0  0
   -1.7841    5.4104   -1.1667 C   0  0  0  0  0  0
   -1.8100    6.9515   -1.1732 C   0  0  0  0  0  0
   -2.8051    7.5234   -0.1507 C   0  0  0  0  0  0
   -2.5203    6.9878    1.2616 C   0  0  0  0  0  0
   -2.5102    5.4471    1.3103 C   0  0  0  0  0  0
   -4.3171   -1.3746    0.1642 H   0  0  0  0  0  0
    0.4442   -2.9118    0.0432 H   0  0  0  0  0  0
   -1.4078   -4.5303    0.1840 H   0  0  0  0  0  0
   -3.7374   -3.7818    0.2409 H   0  0  0  0  0  0
   -3.0390    1.1976   -0.0137 H   0  0  0  0  0  0
   -2.4469    2.9165    0.6821 H   0  0  0  0  0  0
   -0.5857    5.0920    0.5480 H   0  0  0  0  0  0
   -0.9998    5.0667   -1.8424 H   0  0  0  0  0  0
   -2.7310    5.0573   -1.5784 H   0  0  0  0  0  0
   -0.8099    7.3285   -0.9535 H   0  0  0  0  0  0
   -2.0565    7.3129   -2.1725 H   0  0  0  0  0  0
   -2.7555    8.6129   -0.1522 H   0  0  0  0  0  0
   -3.8234    7.2634   -0.4439 H   0  0  0  0  0  0
   -1.5554    7.3657    1.6030 H   0  0  0  0  0  0
   -3.2613    7.3757    1.9616 H   0  0  0  0  0  0
   -3.5335    5.1026    1.1523 H   0  0  0  0  0  0
   -2.2174    5.1212    2.3097 H   0  0  0  0  0  0
    4.4642    1.3869    0.8585 C   0  0  0  0  0  0
    3.4017    0.6028    0.2551 N   0  0  0  0  0  0
    3.5179   -0.4330   -0.6332 C   0  0  0  0  0  0
    2.2195   -0.8248   -0.8954 C   0  0  0  0  0  0
    1.4037    0.0255   -0.1327 C   0  0  0  0  0  0
    2.1277    0.8782    0.5646 N   0  0  0  0  0  0
    5.4345    1.0332    0.5080 H   0  0  0  0  0  0
    4.4188    1.2884    1.9439 H   0  0  0  0  0  0
    4.3448    2.4353    0.5816 H   0  0  0  0  0  0
    4.4793   -0.7792   -0.9836 H   0  0  0  0  0  0
    1.8998   -1.6165   -1.5568 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 45  1  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 40 41  2  0  0  0
M  END
> <s_m_entry_id>
7762

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34126.2908979579

> <r_psp_Prime_Solv_GB>
-5186.5870811868

> <r_psp_Prime_Coulomb>
-26481.8608583432

> <r_psp_Prime_vdW>
-4056.26334049804

> <r_psp_Prime_Covalent>
4419.63201337436

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2174.85982432744

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.09927298927

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.932420946356

> <r_psp_Prime_Bond_SGB>
49971.4474593046

> <r_psp_Prime_Angle_Covalent>
2224.90824337425

> <r_psp_Prime_Angle_SGB>
-21656.4132903011

> <r_psp_Prime_Torsion_Covalent>
1726.79134905376

> <r_psp_Prime_NB14_LJ>
4236.95621608244

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25555.5120583786

> <r_psp_Prime_NB14_SGB>
-15621.6734551554

> <r_psp_Prime_NBShort_LJ>
-7878.14906989897

> <r_psp_Prime_NBShort_Lipo>
-2174.85982432744

> <r_psp_Prime_NBShort_Elec>
-53054.6242526187

> <r_psp_Prime_NBShort_SGB>
18026.0973102803

> <r_psp_Prime_NBLong_LJ>
-415.070486681501

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.25133589691

> <r_psp_Prime_NBLong_SGB>
-1164.59774915218

> <r_psp_Prime_Self_SGB>
-34741.4473561629

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
686

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKG4zKVtjSF1bY0hdbjNbQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0001

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0001

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.759835

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,532676-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1681

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.94531456692988

> <r_i_glide_ligand_efficiency>
-0.372721440288745

> <r_i_glide_ligand_efficiency_sa>
-1.07511467306268

> <r_i_glide_ligand_efficiency_ln>
-2.14102424960497

> <r_i_glide_gscore>
-8.94531456692988

> <r_i_glide_evdw>
-38.2750129699707

> <r_i_glide_ecoul>
-0.910256326198578

> <r_i_glide_energy>
-39.1852692961693

> <r_i_glide_einternal>
4.22786712646484

> <r_i_glide_emodel>
-57.5835570505699

> <i_i_glide_confnum>
70

> <i_i_glide_posenum>
85

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
532676

> <s_rge_R1_s_m_title>
532676

> <s_rge_R1_s_m_entry_id>
17383

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.723

> <s_rge_R1_s_m_smiles>
[*]c1ccn(n1)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
585

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
723

> <r_rge_R1_r_sd_MW>
82.1038

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
17.82

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.0093

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cn1cccn1

> <i_rge_R1_i_sd_canvasUID>
664

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cn1cccn1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
49f9697ca3602906dee165cf1be76ccf5ea5b4dd5a5648fda779742a

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-38.1833965163969

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.4546904435847

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.48760528928688

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00166790608864176

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.8378436166354

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
30.521120921805

> <r_psp_MMGBSA_dG_Bind_vdW>
-43.897920761096

> <r_psp_Lig_Strain_Energy>
4.66703558552329

> <r_psp_Lig_Strain_Coulomb>
2.93838663605974

> <r_psp_Lig_Strain_Covalent>
1.4878061573997

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.00600685326696904

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.26579957557634

> <r_psp_Lig_Strain_vdW>
1.50063551437324

> <r_psp_Ligand_Energy>
7.1435392922854

> <r_psp_Ligand_Coulomb>
-19.490353956589

> <r_psp_Ligand_Covalent>
27.7378822636682

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.49734837332483

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.5564217460197

> <r_psp_Ligand_vdW>
10.9497811045507

> <r_psp_Complex_Energy>
-34126.2908979579

> <r_psp_Complex_Coulomb>
-26481.8608583432

> <r_psp_Complex_Covalent>
4419.63201337436

> <r_psp_Complex_Hbond>
-550.09927298927

> <r_psp_Complex_Lipo>
-2174.85982432744

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5186.5870811868

> <r_psp_Complex_vdW>
-4056.26334049804

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-42.85043210187

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.39307707968328

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00166790608841438

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.843850469897

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
31.7869204973831

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-45.3985562754738

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.59097485484987

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.38646228227481

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.13903890827013

> <r_i_glide_lipo>
-4.91955866059446

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.69507683341731

> <r_i_glide_erotb>
0.719610024510208

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
367

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   322.409

> <r_qp_dipole>
     3.354

> <r_qp_SASA>
   638.375

> <r_qp_FOSA>
   328.834

> <r_qp_FISA>
    58.802

> <r_qp_PISA>
   250.739

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1099.251

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0102338

> <r_qp_ACxDN^.5/SA>
   0.0088613

> <r_qp_glob>
   0.8069015

> <r_qp_QPpolrz>
    38.948

> <r_qp_QPlogPC16>
    11.039

> <r_qp_QPlogPoct>
    17.666

> <r_qp_QPlogPw>
     9.789

> <r_qp_QPlogPo/w>
     4.199

> <r_qp_QPlogS>
    -5.977

> <r_qp_CIQPlogS>
    -4.893

> <r_qp_QPlogHERG>
    -5.852

> <r_qp_QPPCaco>
  2743.352

> <r_qp_QPlogBB>
    -0.159

> <r_qp_QPPMDCK>
  1472.585

> <r_qp_QPlogKp>
    -1.528

> <r_qp_IP(eV)>
     8.114

> <r_qp_EA(eV)>
     0.302

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.669

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    63.415

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0100810123104914

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,532847
                    3D
 Structure written by MMmdl.
 49 52  0  0  1  0            999 V2000
   -3.2094    1.6731    0.0421 C   0  0  0  0  0  0
   -2.0861    0.8385    0.0377 C   0  0  0  0  0  0
   -2.1911   -0.5811    0.0186 C   0  0  0  0  0  0
   -3.4710   -1.1622    0.0028 C   0  0  0  0  0  0
   -4.5910   -0.3327    0.0048 C   0  0  0  0  0  0
   -4.4591    1.0532    0.0245 C   0  0  0  0  0  0
   -0.8474   -1.0984    0.0215 C   0  0  0  0  0  0
    0.0350   -0.0073    0.0345 C   0  0  0  0  0  0
   -0.7400    1.1327    0.0539 N   0  0  0  0  0  0
    1.4819    0.0611    0.0837 C   0  0  0  0  0  0
    2.1119   -1.1203   -0.0613 N   0  0  0  0  0  0
    2.0653    1.1324    0.2629 O   0  0  0  0  0  0
    3.5597   -1.3367   -0.0534 C   0  0  0  0  0  0
    4.2932   -0.8977   -1.3461 C   0  0  0  0  0  0
    5.8045   -1.2008   -1.3307 C   0  0  0  0  0  0
    6.4918   -0.6841   -0.0562 C   0  0  0  0  0  0
    5.8162   -1.2409    1.2079 C   0  0  0  0  0  0
    4.3068   -0.9319    1.2466 C   0  0  0  0  0  0
   -3.1227    2.7495    0.0577 H   0  0  0  0  0  0
   -3.5894   -2.2357   -0.0143 H   0  0  0  0  0  0
   -5.5778   -0.7720   -0.0105 H   0  0  0  0  0  0
   -5.3498    1.6645    0.0258 H   0  0  0  0  0  0
   -0.3238    2.0527    0.0762 H   0  0  0  0  0  0
    1.5739   -1.8540   -0.4996 H   0  0  0  0  0  0
    3.6313   -2.4261   -0.0550 H   0  0  0  0  0  0
    3.8385   -1.3720   -2.2170 H   0  0  0  0  0  0
    4.1705    0.1792   -1.4733 H   0  0  0  0  0  0
    5.9567   -2.2783   -1.4108 H   0  0  0  0  0  0
    6.2780   -0.7636   -2.2107 H   0  0  0  0  0  0
    7.5471   -0.9597   -0.0654 H   0  0  0  0  0  0
    6.4605    0.4065   -0.0390 H   0  0  0  0  0  0
    5.9650   -2.3209    1.2514 H   0  0  0  0  0  0
    6.2998   -0.8336    2.0967 H   0  0  0  0  0  0
    4.2001    0.1412    1.4081 H   0  0  0  0  0  0
    3.8573   -1.4263    2.1088 H   0  0  0  0  0  0
   -0.4575   -2.4981   -2.2918 O   0  0  0  0  0  0
   -0.5017   -3.0699   -1.1998 C   0  0  0  0  0  0
   -0.5565   -2.4559    0.0290 N   0  0  0  0  0  0
   -0.5081   -3.1232    1.3486 C   0  0  0  0  0  0
   -0.1043   -4.5982    1.1900 C   0  0  0  0  0  0
   -0.8580   -5.2363    0.0181 C   0  0  0  0  0  0
   -0.5769   -4.4239   -1.1725 N   0  0  0  0  0  0
    0.1990   -2.6064    1.9988 H   0  0  0  0  0  0
   -1.5031   -3.0567    1.7908 H   0  0  0  0  0  0
    0.9726   -4.6768    1.0289 H   0  0  0  0  0  0
   -0.2983   -5.1396    2.1162 H   0  0  0  0  0  0
   -0.5377   -6.2646   -0.1509 H   0  0  0  0  0  0
   -1.9352   -5.2362    0.1939 H   0  0  0  0  0  0
   -0.3361   -4.9112   -2.0235 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  2  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 39 40  1  0  0  0
 39 43  1  0  0  0
 39 44  1  0  0  0
 40 41  1  0  0  0
 40 45  1  0  0  0
 40 46  1  0  0  0
 41 42  1  0  0  0
 41 47  1  0  0  0
 41 48  1  0  0  0
 42 49  1  0  0  0
M  END
> <s_m_entry_id>
7403

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34110.4518604282

> <r_psp_Prime_Solv_GB>
-5186.26100667407

> <r_psp_Prime_Coulomb>
-26480.4261420532

> <r_psp_Prime_vdW>
-4056.29737160715

> <r_psp_Prime_Covalent>
4432.77343761762

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.28778836012

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.700455363737

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.690028190803

> <r_psp_Prime_Bond_SGB>
49982.1167629998

> <r_psp_Prime_Angle_Covalent>
2230.83560491094

> <r_psp_Prime_Angle_SGB>
-21656.4972628651

> <r_psp_Prime_Torsion_Covalent>
1733.24780451588

> <r_psp_Prime_NB14_LJ>
4246.24174751594

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25582.9794705283

> <r_psp_Prime_NB14_SGB>
-15632.9372875609

> <r_psp_Prime_NBShort_LJ>
-7887.63493657222

> <r_psp_Prime_NBShort_Lipo>
-2173.28778836012

> <r_psp_Prime_NBShort_Elec>
-53080.1661642143

> <r_psp_Prime_NBShort_SGB>
18029.599344404

> <r_psp_Prime_NBLong_LJ>
-414.904182550871

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.76055163282

> <r_psp_Prime_NBLong_SGB>
-1160.94224466201

> <r_psp_Prime_Self_SGB>
-34747.6003189898

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
327

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oQzM9TylbQ0gyXVtDSDJdW0NIMl1bTkhdMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
49.538624

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,532847-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
933

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-9.22646141157007

> <r_i_glide_ligand_efficiency>
-0.369058456462803

> <r_i_glide_ligand_efficiency_sa>
-1.07913347197683

> <r_i_glide_ligand_efficiency_ln>
-2.18694784927885

> <r_i_glide_gscore>
-9.22646141157007

> <r_i_glide_evdw>
-43.5178337097168

> <r_i_glide_ecoul>
-3.28657484054565

> <r_i_glide_energy>
-46.8044085502625

> <r_i_glide_einternal>
4.89902687072754

> <r_i_glide_emodel>
-67.629991209654

> <i_i_glide_confnum>
138

> <i_i_glide_posenum>
274

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
532847

> <s_rge_R1_s_m_title>
532847

> <s_rge_R1_s_m_entry_id>
16690

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.384

> <s_rge_R1_s_m_smiles>
O=C1N([*])CCCN1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
287

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
384

> <r_rge_R1_r_sd_MW>
100.1191

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
41.13

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.3603

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
O=C1NCCCN1

> <i_rge_R1_i_sd_canvasUID>
329

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
O=C1NCCCN1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
021214f9f95a21b856f2fa6ced26bc24fa5be70b93c59c9b11b5f86b

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-44.6911205471406

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-11.2295444536503

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.05395159441287

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.602850280555572

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.3530567510297

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
33.874416494109

> <r_psp_MMGBSA_dG_Bind_vdW>
-51.4340371503349

> <r_psp_Lig_Strain_Energy>
5.90786471220972

> <r_psp_Lig_Strain_Coulomb>
-0.503852534035765

> <r_psp_Lig_Strain_Covalent>
6.0541524625265

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.101385014410062

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.00354758845207925

> <r_psp_Lig_Strain_vdW>
0.252632180856899

> <r_psp_Ligand_Energy>
29.4903008527371

> <r_psp_Ligand_Coulomb>
-10.280783656531

> <r_psp_Ligand_Covalent>
36.3129602018011

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.41009927161143

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-13.5836428055937

> <r_psp_Ligand_vdW>
18.4518663846721

> <r_psp_Complex_Energy>
-34110.4518604282

> <r_psp_Complex_Coulomb>
-26480.4261420532

> <r_psp_Complex_Covalent>
4432.77343761762

> <r_psp_Complex_Hbond>
-550.700455363737

> <r_psp_Complex_Lipo>
-2173.28778836012

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5186.26100667407

> <r_psp_Complex_vdW>
-4056.29737160715

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.5989852592975

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-10.7256919196552

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.602850280555344

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.4544417654347

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
33.8708689056584

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-51.6866693311963

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.78764482188562

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.68146723282844

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.5931348544815

> <r_i_glide_lipo>
-4.21812734700397

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.99310605008073

> <r_i_glide_erotb>
0.653649897082324

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
149

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   340.424

> <r_qp_dipole>
     6.307

> <r_qp_SASA>
   603.725

> <r_qp_FOSA>
   335.614

> <r_qp_FISA>
   110.919

> <r_qp_PISA>
   157.192

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1097.090

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0362575

> <r_qp_ACxDN^.5/SA>
   0.0129102

> <r_qp_glob>
   0.8520942

> <r_qp_QPpolrz>
    37.969

> <r_qp_QPlogPC16>
    11.001

> <r_qp_QPlogPoct>
    19.678

> <r_qp_QPlogPw>
    11.381

> <r_qp_QPlogPo/w>
     3.350

> <r_qp_QPlogS>
    -5.062

> <r_qp_CIQPlogS>
    -4.834

> <r_qp_QPlogHERG>
    -4.675

> <r_qp_QPPCaco>
   879.144

> <r_qp_QPlogBB>
    -0.576

> <r_qp_QPPMDCK>
   430.413

> <r_qp_QPlogKp>
    -2.818

> <r_qp_IP(eV)>
     8.429

> <r_qp_EA(eV)>
     0.494

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.520

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    88.313

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00449118243526091

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,533170
                    3D
 Structure written by MMmdl.
 50 53  0  0  1  0            999 V2000
   -3.0674    1.7859   -0.2065 C   0  0  0  0  0  0
   -1.9995    0.8826   -0.1628 C   0  0  0  0  0  0
   -2.1929   -0.5203   -0.0114 C   0  0  0  0  0  0
   -3.5056   -1.0112    0.0967 C   0  0  0  0  0  0
   -4.5702   -0.1129    0.0570 C   0  0  0  0  0  0
   -4.3521    1.2542   -0.0915 C   0  0  0  0  0  0
   -0.8866   -1.1239   -0.0208 C   0  0  0  0  0  0
    0.0617   -0.0944   -0.1260 C   0  0  0  0  0  0
   -0.6391    1.0856   -0.2508 N   0  0  0  0  0  0
    1.5050   -0.1353   -0.2263 C   0  0  0  0  0  0
    2.0617   -1.2811    0.2070 N   0  0  0  0  0  0
    2.1504    0.8226   -0.6572 O   0  0  0  0  0  0
    3.4832   -1.6211    0.1768 C   0  0  0  0  0  0
    3.8380   -2.7764    1.1442 C   0  0  0  0  0  0
    5.3227   -3.1882    1.1027 C   0  0  0  0  0  0
    5.8090   -3.4651   -0.3289 C   0  0  0  0  0  0
    5.5494   -2.2601   -1.2469 C   0  0  0  0  0  0
    4.0688   -1.8323   -1.2449 C   0  0  0  0  0  0
   -2.9138    2.8487   -0.3232 H   0  0  0  0  0  0
   -3.6921   -2.0691    0.2066 H   0  0  0  0  0  0
   -5.5816   -0.4830    0.1402 H   0  0  0  0  0  0
   -5.2016    1.9208   -0.1204 H   0  0  0  0  0  0
   -0.1669    1.9695   -0.3760 H   0  0  0  0  0  0
    1.4385   -2.0294    0.4733 H   0  0  0  0  0  0
    4.0150   -0.7568    0.5830 H   0  0  0  0  0  0
    3.5659   -2.5095    2.1666 H   0  0  0  0  0  0
    3.2437   -3.6523    0.8778 H   0  0  0  0  0  0
    5.9300   -2.3967    1.5445 H   0  0  0  0  0  0
    5.4787   -4.0710    1.7241 H   0  0  0  0  0  0
    6.8730   -3.7046   -0.3211 H   0  0  0  0  0  0
    5.3003   -4.3452   -0.7257 H   0  0  0  0  0  0
    6.1672   -1.4207   -0.9241 H   0  0  0  0  0  0
    5.8655   -2.4943   -2.2642 H   0  0  0  0  0  0
    3.4938   -2.6115   -1.7483 H   0  0  0  0  0  0
    3.9598   -0.9261   -1.8418 H   0  0  0  0  0  0
   -0.4318   -2.7033   -2.2146 O   0  0  0  0  0  0
   -0.4383   -3.1818   -1.0773 C   0  0  0  0  0  0
   -0.0902   -4.6658   -0.8225 C   0  0  0  0  0  0
   -1.0580   -5.3536    0.1731 C   0  0  0  0  0  0
   -1.6192   -4.4250    1.2671 C   0  0  0  0  0  0
   -0.7992   -3.1284    1.4114 C   0  0  0  0  0  0
   -0.6807   -2.4940    0.0832 N   0  0  0  0  0  0
   -0.0407   -5.2147   -1.7637 H   0  0  0  0  0  0
    0.9219   -4.6718   -0.4143 H   0  0  0  0  0  0
   -1.8894   -5.7974   -0.3767 H   0  0  0  0  0  0
   -0.5396   -6.1941    0.6366 H   0  0  0  0  0  0
   -2.6531   -4.1650    1.0345 H   0  0  0  0  0  0
   -1.6604   -4.9471    2.2236 H   0  0  0  0  0  0
   -1.2853   -2.4529    2.1170 H   0  0  0  0  0  0
    0.2064   -3.3270    1.7846 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  2  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 38 43  1  0  0  0
 38 44  1  0  0  0
 39 40  1  0  0  0
 39 45  1  0  0  0
 39 46  1  0  0  0
 40 41  1  0  0  0
 40 47  1  0  0  0
 40 48  1  0  0  0
 41 42  1  0  0  0
 41 49  1  0  0  0
 41 50  1  0  0  0
M  END
> <s_m_entry_id>
7391

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34097.4363746874

> <r_psp_Prime_Solv_GB>
-5185.77114197435

> <r_psp_Prime_Coulomb>
-26468.7781304316

> <r_psp_Prime_vdW>
-4054.67531718977

> <r_psp_Prime_Covalent>
4433.30207569178

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2174.88573662776

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.375590168174

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
469.22283241673

> <r_psp_Prime_Bond_SGB>
49968.9864199029

> <r_psp_Prime_Angle_Covalent>
2231.10228899388

> <r_psp_Prime_Angle_SGB>
-21650.3995957959

> <r_psp_Prime_Torsion_Covalent>
1732.97695428118

> <r_psp_Prime_NB14_LJ>
4244.177387222

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25587.1512790846

> <r_psp_Prime_NB14_SGB>
-15627.6097370517

> <r_psp_Prime_NBShort_LJ>
-7883.70566345919

> <r_psp_Prime_NBShort_Lipo>
-2174.88573662776

> <r_psp_Prime_NBShort_Elec>
-53071.0979838081

> <r_psp_Prime_NBShort_SGB>
18020.564438331

> <r_psp_Prime_NBLong_LJ>
-415.147040952583

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1015.16857429183

> <r_psp_Prime_NBLong_SGB>
-1158.63042044363

> <r_psp_Prime_Self_SGB>
-34738.682246917

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
315

> <i_lp_mmshare_version>
53156

> <s_epik_input>
Tz1DMVtDSDJdW0NIMl1bQ0gyXVtDSDJdTjFjKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
50.640009

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,533170-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
934

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.82035403273368

> <r_i_glide_ligand_efficiency>
-0.352814161309347

> <r_i_glide_ligand_efficiency_sa>
-1.03163486485433

> <r_i_glide_ligand_efficiency_ln>
-2.09068823043855

> <r_i_glide_gscore>
-8.82035403273368

> <r_i_glide_evdw>
-44.5019569396973

> <r_i_glide_ecoul>
-2.1872661113739

> <r_i_glide_energy>
-46.6892230510712

> <r_i_glide_einternal>
11.2791776657104

> <r_i_glide_emodel>
-57.2391047383154

> <i_i_glide_confnum>
103

> <i_i_glide_posenum>
297

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
533170

> <s_rge_R1_s_m_title>
533170

> <s_rge_R1_s_m_entry_id>
16691

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.385

> <s_rge_R1_s_m_smiles>
[*]N1CCCCC1=O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
288

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
385

> <r_rge_R1_r_sd_MW>
99.1311

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
29.1

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.0854

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
O=C1CCCCN1

> <i_rge_R1_i_sd_canvasUID>
330

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
O=C1CCCCN1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
3a99ecd18007577f2cbad278373ed4918d0a5edea25a8fc7d9cbd111

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-40.0341224138683

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-9.51896516955458

> <r_psp_MMGBSA_dG_Bind_Covalent>
7.01804914702006

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.277985084993134

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.8896580667315

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
33.3753814605179

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.7409447000318

> <r_psp_Lig_Strain_Energy>
7.2413246902494

> <r_psp_Lig_Strain_Coulomb>
1.31777698336436

> <r_psp_Lig_Strain_Covalent>
7.0182500151337

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.00326940043221047

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.988669832089258

> <r_psp_Lig_Strain_vdW>
-0.102763075727175

> <r_psp_Ligand_Energy>
37.848788460246

> <r_psp_Ligand_Coulomb>
-0.34335131903461

> <r_psp_Ligand_Covalent>
35.8775007233555

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.47144622354845

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.5947430722822

> <r_psp_Ligand_vdW>
16.3808283517557

> <r_psp_Complex_Energy>
-34097.4363746874

> <r_psp_Complex_Coulomb>
-26468.7781304316

> <r_psp_Complex_Covalent>
4433.30207569178

> <r_psp_Complex_Hbond>
-550.375590168174

> <r_psp_Complex_Lipo>
-2174.88573662776

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5185.77114197435

> <r_psp_Complex_vdW>
-4054.67531718977

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-47.275447104068

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-10.8367421529583

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.277985084992906

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.8863886662944

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
34.3640512926095

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-47.6381816243093

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.60136489655473

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.4020473448321

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.4892867379236

> <r_i_glide_lipo>
-4.17470562351838

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.7494872775222

> <r_i_glide_erotb>
0.657026631997848

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
536

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   339.436

> <r_qp_dipole>
     7.290

> <r_qp_SASA>
   597.408

> <r_qp_FOSA>
   349.207

> <r_qp_FISA>
    91.278

> <r_qp_PISA>
   156.922

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1101.841

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0482275

> <r_qp_ACxDN^.5/SA>
   0.0130199

> <r_qp_glob>
   0.8635883

> <r_qp_QPpolrz>
    38.156

> <r_qp_QPlogPC16>
    10.704

> <r_qp_QPlogPoct>
    18.937

> <r_qp_QPlogPw>
    10.751

> <r_qp_QPlogPo/w>
     3.335

> <r_qp_QPlogS>
    -4.831

> <r_qp_CIQPlogS>
    -4.491

> <r_qp_QPlogHERG>
    -4.488

> <r_qp_QPPCaco>
  1349.927

> <r_qp_QPlogBB>
    -0.373

> <r_qp_QPPMDCK>
   684.227

> <r_qp_QPlogKp>
    -2.457

> <r_qp_IP(eV)>
     8.483

> <r_qp_EA(eV)>
     0.563

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.456

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    75.616

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0174933160013527

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,533262
                    3D
 Structure written by MMmdl.
 42 45  0  0  1  0            999 V2000
   -3.3449    1.7246    0.1982 C   0  0  0  0  0  0
   -2.1986    0.9299    0.0862 C   0  0  0  0  0  0
   -2.2557   -0.4905    0.0051 C   0  0  0  0  0  0
   -3.5172   -1.1118    0.0424 C   0  0  0  0  0  0
   -4.6608   -0.3234    0.1552 C   0  0  0  0  0  0
   -4.5727    1.0637    0.2314 C   0  0  0  0  0  0
   -0.8995   -0.9652   -0.1001 C   0  0  0  0  0  0
   -0.0586    0.1551   -0.0669 C   0  0  0  0  0  0
   -0.8669    1.2707    0.0260 N   0  0  0  0  0  0
    1.3812    0.2350   -0.2117 C   0  0  0  0  0  0
    1.9388    1.3641    0.2716 N   0  0  0  0  0  0
    2.0293   -0.6782   -0.7245 O   0  0  0  0  0  0
    3.3658    1.6922    0.2468 C   0  0  0  0  0  0
    3.9530    1.9681   -1.1632 C   0  0  0  0  0  0
    5.4463    2.3500   -1.1451 C   0  0  0  0  0  0
    5.7456    3.4904   -0.1587 C   0  0  0  0  0  0
    5.2506    3.1478    1.2558 C   0  0  0  0  0  0
    3.7541    2.7786    1.2786 C   0  0  0  0  0  0
   -3.2918    2.8020    0.2578 H   0  0  0  0  0  0
   -3.6063   -2.1866   -0.0144 H   0  0  0  0  0  0
   -5.6318   -0.7960    0.1843 H   0  0  0  0  0  0
   -5.4803    1.6432    0.3183 H   0  0  0  0  0  0
   -0.4838    2.2045    0.0394 H   0  0  0  0  0  0
    1.3276    2.0902    0.6150 H   0  0  0  0  0  0
    3.8848    0.7962    0.5975 H   0  0  0  0  0  0
    3.8175    1.1011   -1.8110 H   0  0  0  0  0  0
    3.4003    2.7908   -1.6195 H   0  0  0  0  0  0
    6.0381    1.4744   -0.8738 H   0  0  0  0  0  0
    5.7680    2.6328   -2.1481 H   0  0  0  0  0  0
    6.8172    3.6925   -0.1381 H   0  0  0  0  0  0
    5.2677    4.4087   -0.5033 H   0  0  0  0  0  0
    5.8334    2.3139    1.6500 H   0  0  0  0  0  0
    5.4348    3.9883    1.9261 H   0  0  0  0  0  0
    3.1836    3.6846    1.0678 H   0  0  0  0  0  0
    3.4785    2.4586    2.2847 H   0  0  0  0  0  0
   -1.2096   -5.3818   -1.5032 O   0  0  0  0  0  0
   -0.7773   -4.3894   -0.9200 C   0  0  0  0  0  0
   -1.3120   -3.1431   -0.9769 O   0  0  0  0  0  0
   -0.5438   -2.3746   -0.1999 C   0  0  0  0  0  0
    0.4396   -3.0983    0.3189 C   0  0  0  0  0  0
    0.3147   -4.3585   -0.1105 O   0  0  0  0  0  0
    1.2726   -2.8911    0.9747 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  2  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
M  END
> <s_m_entry_id>
7153

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34123.7584621921

> <r_psp_Prime_Solv_GB>
-5200.65815000715

> <r_psp_Prime_Coulomb>
-26456.5129355918

> <r_psp_Prime_vdW>
-4061.86637264016

> <r_psp_Prime_Covalent>
4413.60672787789

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2171.97706119686

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.098136646489

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.827436048146

> <r_psp_Prime_Bond_SGB>
49987.4268193205

> <r_psp_Prime_Angle_Covalent>
2227.30062095437

> <r_psp_Prime_Angle_SGB>
-21658.6968399695

> <r_psp_Prime_Torsion_Covalent>
1718.47867087537

> <r_psp_Prime_NB14_LJ>
4236.46266454107

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25566.8324308023

> <r_psp_Prime_NB14_SGB>
-15630.8091549202

> <r_psp_Prime_NBShort_LJ>
-7883.41272980416

> <r_psp_Prime_NBShort_Lipo>
-2171.97706119686

> <r_psp_Prime_NBShort_Elec>
-53044.1620335761

> <r_psp_Prime_NBShort_SGB>
18023.4760458577

> <r_psp_Prime_NBLong_LJ>
-414.916307377077

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1020.81666718202

> <r_psp_Prime_NBLong_SGB>
-1171.20471425454

> <r_psp_Prime_Self_SGB>
-34750.8503060411

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
77

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKFtjSF1vMylvYzM9TyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
31.111518

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,533262-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1682

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-7.84475939398695

> <r_i_glide_ligand_efficiency>
-0.326864974749456

> <r_i_glide_ligand_efficiency_sa>
-0.94284173776309

> <r_i_glide_ligand_efficiency_ln>
-1.87761089553354

> <r_i_glide_gscore>
-7.84475939398695

> <r_i_glide_evdw>
-45.4204254150391

> <r_i_glide_ecoul>
0.569067299365997

> <r_i_glide_energy>
-44.8513581156731

> <r_i_glide_einternal>
1.93098890781403

> <r_i_glide_emodel>
-63.8430111280659

> <i_i_glide_confnum>
8

> <i_i_glide_posenum>
311

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
533262

> <s_rge_R1_s_m_title>
533262

> <s_rge_R1_s_m_entry_id>
17384

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.724

> <s_rge_R1_s_m_smiles>
[*]c1coc(=O)o1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
586

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
724

> <r_rge_R1_r_sd_MW>
86.0462

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
3

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
43.35

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.3865

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
O=c1occo1

> <i_rge_R1_i_sd_canvasUID>
665

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
O=c1occo1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
7f548e099134dbf9a2e9e30a392a24b6eab3ba50354a479e9139f3fe

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-45.032797059037

> <r_psp_MMGBSA_dG_Bind_Coulomb>
5.13548749871916

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.24885155424818

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.000531563308186378

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.2063115933543

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
17.4232600218002

> <r_psp_MMGBSA_dG_Bind_vdW>
-49.6335529770431

> <r_psp_Lig_Strain_Energy>
2.59109941182859

> <r_psp_Lig_Strain_Coulomb>
-1.64153230592799

> <r_psp_Lig_Strain_Covalent>
2.24905242236134

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0141634362445779

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.666147870769549

> <r_psp_Lig_Strain_vdW>
1.3032679883811

> <r_psp_Ligand_Energy>
16.5253756007189

> <r_psp_Ligand_Coulomb>
-2.73260914750444

> <r_psp_Ligand_Covalent>
20.9513505022301

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.24611726602368

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.529629666358

> <r_psp_Ligand_vdW>
11.0823811783748

> <r_psp_Complex_Energy>
-34123.7584621921

> <r_psp_Complex_Coulomb>
-26456.5129355918

> <r_psp_Complex_Covalent>
4413.60672787789

> <r_psp_Complex_Hbond>
-550.098136646489

> <r_psp_Complex_Lipo>
-2171.97706119686

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5200.65815000715

> <r_psp_Complex_vdW>
-4061.86637264016

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-47.62389647081

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
6.77701980460552

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.000531563307959004

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.2204750295937

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
16.7571121510318

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.936820965429

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.87636654412654

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.81454981618981

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.7784147566348

> <r_i_glide_lipo>
-4.19200973639787

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.17143174850909

> <r_i_glide_erotb>
0.704343266767062

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2006

> <i_qp_#stars>
2

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   326.351

> <r_qp_dipole>
    12.896

> <r_qp_SASA>
   581.489

> <r_qp_FOSA>
   237.621

> <r_qp_FISA>
   127.284

> <r_qp_PISA>
   216.583

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1011.943

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.1643430

> <r_qp_ACxDN^.5/SA>
   0.0133763

> <r_qp_glob>
   0.8382898

> <r_qp_QPpolrz>
    35.128

> <r_qp_QPlogPC16>
    10.466

> <r_qp_QPlogPoct>
    19.630

> <r_qp_QPlogPw>
    11.363

> <r_qp_QPlogPo/w>
     2.585

> <r_qp_QPlogS>
    -4.565

> <r_qp_CIQPlogS>
    -4.435

> <r_qp_QPlogHERG>
    -5.182

> <r_qp_QPPCaco>
   614.982

> <r_qp_QPlogBB>
    -0.765

> <r_qp_QPPMDCK>
   292.507

> <r_qp_QPlogKp>
    -2.910

> <r_qp_IP(eV)>
     8.604

> <r_qp_EA(eV)>
     0.893

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.210

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    91.995

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    99.687

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0109245054623933

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,537068
                    3D
 Structure written by MMmdl.
 50 53  0  0  1  0            999 V2000
   -3.2855    1.7277   -0.3133 C   0  0  0  0  0  0
   -2.2328    0.8130   -0.1979 C   0  0  0  0  0  0
   -0.8679    1.2155   -0.1537 C   0  0  0  0  0  0
   -0.5744    2.5884   -0.2383 C   0  0  0  0  0  0
   -1.6197    3.5026   -0.3557 C   0  0  0  0  0  0
   -2.9448    3.0779   -0.3916 C   0  0  0  0  0  0
   -0.0702    0.0217   -0.0270 C   0  0  0  0  0  0
   -0.9549   -1.0653   -0.0226 C   0  0  0  0  0  0
   -2.2364   -0.5589   -0.1035 N   0  0  0  0  0  0
   -0.6737   -2.4774    0.1480 C   0  0  0  0  0  0
   -1.6453   -3.3062   -0.2856 N   0  0  0  0  0  0
    0.3870   -2.8692    0.6364 O   0  0  0  0  0  0
   -1.6120   -4.7691   -0.2296 C   0  0  0  0  0  0
   -1.6793   -5.3754    1.1979 C   0  0  0  0  0  0
   -1.6928   -6.9167    1.2153 C   0  0  0  0  0  0
   -2.7638   -7.5026    0.2812 C   0  0  0  0  0  0
   -2.6014   -6.9731   -1.1526 C   0  0  0  0  0  0
   -2.6089   -5.4329   -1.2101 C   0  0  0  0  0  0
   -4.3180    1.4122   -0.3430 H   0  0  0  0  0  0
    0.4475    2.9366   -0.2143 H   0  0  0  0  0  0
   -1.3986    4.5580   -0.4205 H   0  0  0  0  0  0
   -3.7300    3.8139   -0.4838 H   0  0  0  0  0  0
   -3.0476   -1.1597   -0.0877 H   0  0  0  0  0  0
   -2.5100   -2.8991   -0.6090 H   0  0  0  0  0  0
   -0.6307   -5.0613   -0.6127 H   0  0  0  0  0  0
   -0.8436   -5.0229    1.8034 H   0  0  0  0  0  0
   -2.5906   -5.0260    1.6855 H   0  0  0  0  0  0
   -0.7113   -7.2885    0.9167 H   0  0  0  0  0  0
   -1.8528   -7.2737    2.2334 H   0  0  0  0  0  0
   -2.7044   -8.5916    0.2845 H   0  0  0  0  0  0
   -3.7566   -7.2492    0.6561 H   0  0  0  0  0  0
   -1.6646   -7.3448   -1.5708 H   0  0  0  0  0  0
   -3.3942   -7.3711   -1.7874 H   0  0  0  0  0  0
   -3.6185   -5.0954   -0.9688 H   0  0  0  0  0  0
   -2.4037   -5.1103   -2.2321 H   0  0  0  0  0  0
    1.8807    1.6536    2.0824 C   0  0  0  0  0  0
    2.1959    0.6955    0.9559 C   0  0  0  0  0  0
    1.3880   -0.0071    0.0619 C   0  0  0  0  0  0
    2.2461   -0.7563   -0.7574 C   0  0  0  0  0  0
    3.5586   -0.5243   -0.3789 C   0  0  0  0  0  0
    4.8743   -1.0557   -0.8939 C   0  0  0  0  0  0
    3.4955    0.3638    0.6632 N   0  0  0  0  0  0
    4.3006    0.7220    1.1564 H   0  0  0  0  0  0
    0.8150    1.6813    2.3101 H   0  0  0  0  0  0
    2.1850    2.6718    1.8397 H   0  0  0  0  0  0
    2.3922    1.3756    3.0042 H   0  0  0  0  0  0
    1.9328   -1.4131   -1.5557 H   0  0  0  0  0  0
    4.7358   -1.7192   -1.7478 H   0  0  0  0  0  0
    5.4051   -1.6234   -0.1292 H   0  0  0  0  0  0
    5.5364   -0.2516   -1.2160 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 46  1  0  0  0
 37 42  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 41 48  1  0  0  0
 41 49  1  0  0  0
 41 50  1  0  0  0
 42 43  1  0  0  0
M  END
> <s_m_entry_id>
7969

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34131.6806518118

> <r_psp_Prime_Solv_GB>
-5185.41403757213

> <r_psp_Prime_Coulomb>
-26478.9490612011

> <r_psp_Prime_vdW>
-4065.18367051909

> <r_psp_Prime_Covalent>
4422.81950067072

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.58819187199

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.112657330601

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.267272467835

> <r_psp_Prime_Bond_SGB>
49973.0682539346

> <r_psp_Prime_Angle_Covalent>
2224.02260845981

> <r_psp_Prime_Angle_SGB>
-21652.4677777501

> <r_psp_Prime_Torsion_Covalent>
1731.52961974308

> <r_psp_Prime_NB14_LJ>
4236.84166406939

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25556.6806970676

> <r_psp_Prime_NB14_SGB>
-15623.3622823637

> <r_psp_Prime_NBShort_LJ>
-7886.70719561708

> <r_psp_Prime_NBShort_Lipo>
-2178.58819187199

> <r_psp_Prime_NBShort_Elec>
-53053.5996534213

> <r_psp_Prime_NBShort_SGB>
18023.351412791

> <r_psp_Prime_NBLong_LJ>
-415.3181389714

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.96989515248

> <r_psp_Prime_NBLong_SGB>
-1160.65819465106

> <r_psp_Prime_Self_SGB>
-34745.3454495328

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
893

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKGMzW0NIM10pW2NIXWMoW0NIM10pW25IXTMpYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
33.448203

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,537068-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1149

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.55142481901666

> <r_i_glide_ligand_efficiency>
-0.342056992760667

> <r_i_glide_ligand_efficiency_sa>
-1.00018071323879

> <r_i_glide_ligand_efficiency_ln>
-2.02694394762942

> <r_i_glide_gscore>
-8.55142481901666

> <r_i_glide_evdw>
-42.8244438171387

> <r_i_glide_ecoul>
-1.44241857528687

> <r_i_glide_energy>
-44.2668623924255

> <r_i_glide_einternal>
2.44095635414124

> <r_i_glide_emodel>
-63.0370486738415

> <i_i_glide_confnum>
57

> <i_i_glide_posenum>
184

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
537068

> <s_rge_R1_s_m_title>
537068

> <s_rge_R1_s_m_entry_id>
16912

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.494

> <s_rge_R1_s_m_smiles>
[*]c1c(C)[nH]c(C)c1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
380

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
494

> <r_rge_R1_r_sd_MW>
95.1424

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
15.79

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.836

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1ccc(C)[nH]1

> <i_rge_R1_i_sd_canvasUID>
438

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1ccc(C)[nH]1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
147b4990d30c8d60f0fa92bf0f77d7b17ebc919b637e7888c82c543a

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-45.037950569953

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.18939710525228

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.21793270596572

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0150522474197032

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.9069640855332

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
31.1120909301799

> <r_psp_MMGBSA_dG_Bind_vdW>
-51.2565607677934

> <r_psp_Lig_Strain_Energy>
6.68579360569345

> <r_psp_Lig_Strain_Coulomb>
1.42980523459779

> <r_psp_Lig_Strain_Covalent>
5.21813357407941

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.111152249826881

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.555261249313006

> <r_psp_Lig_Strain_vdW>
0.481963796502352

> <r_psp_Ligand_Energy>
8.60833949196997

> <r_psp_Ligand_Coulomb>
-15.8438501528859

> <r_psp_Ligand_Covalent>
27.1950421433497

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.1565954489721

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.97434813971508

> <r_psp_Ligand_vdW>
9.38809109019334

> <r_psp_Complex_Energy>
-34131.6806518118

> <r_psp_Complex_Coulomb>
-26478.9490612011

> <r_psp_Complex_Covalent>
4422.81950067072

> <r_psp_Complex_Hbond>
-550.112657330601

> <r_psp_Complex_Lipo>
-2178.58819187199

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5185.41403757213

> <r_psp_Complex_vdW>
-4065.18367051909

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-51.7237441755933

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.61920233989076

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0150522474194759

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.018116335355

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
31.6673521794946

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-51.7385245643

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.80151802279812

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.70227703419718

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.6753439635451

> <r_i_glide_lipo>
-4.69326863509998

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.17150044212278

> <r_i_glide_erotb>
0.670929235356062

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
987

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   335.448

> <r_qp_dipole>
     2.779

> <r_qp_SASA>
   669.978

> <r_qp_FOSA>
   408.515

> <r_qp_FISA>
    66.186

> <r_qp_PISA>
   195.277

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1159.304

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0066624

> <r_qp_ACxDN^.5/SA>
   0.0064631

> <r_qp_glob>
   0.7965915

> <r_qp_QPpolrz>
    40.822

> <r_qp_QPlogPC16>
    11.523

> <r_qp_QPlogPoct>
    18.837

> <r_qp_QPlogPw>
     9.525

> <r_qp_QPlogPo/w>
     4.798

> <r_qp_QPlogS>
    -6.656

> <r_qp_CIQPlogS>
    -5.546

> <r_qp_QPlogHERG>
    -5.755

> <r_qp_QPPCaco>
  2334.846

> <r_qp_QPlogBB>
    -0.252

> <r_qp_QPPMDCK>
  1237.068

> <r_qp_QPlogKp>
    -1.859

> <r_qp_IP(eV)>
     7.914

> <r_qp_EA(eV)>
     0.233

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.956

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    60.950

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000883688972381228

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,537499
                    3D
 Structure written by MMmdl.
 48 50  0  0  1  0            999 V2000
   -3.2002   -1.7592   -0.4668 C   0  0  0  0  0  0
   -2.1686   -0.8223   -0.3398 C   0  0  0  0  0  0
   -0.8134   -1.2041   -0.1294 C   0  0  0  0  0  0
   -0.5038   -2.5729   -0.0488 C   0  0  0  0  0  0
   -1.5294   -3.5078   -0.1758 C   0  0  0  0  0  0
   -2.8470   -3.1061   -0.3796 C   0  0  0  0  0  0
   -0.0452    0.0123   -0.0473 C   0  0  0  0  0  0
   -0.9258    1.0906   -0.2061 C   0  0  0  0  0  0
   -2.1874    0.5551   -0.3803 N   0  0  0  0  0  0
   -0.6379    2.5133   -0.2025 C   0  0  0  0  0  0
   -1.7079    3.3196   -0.3593 N   0  0  0  0  0  0
    0.5138    2.9328   -0.0737 O   0  0  0  0  0  0
   -1.6798    4.7838   -0.3682 C   0  0  0  0  0  0
   -2.9341    5.4091   -1.0259 C   0  0  0  0  0  0
   -2.9323    6.9508   -1.0230 C   0  0  0  0  0  0
   -2.6638    7.5303    0.3752 C   0  0  0  0  0  0
   -1.3542    6.9811    0.9634 C   0  0  0  0  0  0
   -1.3269    5.4404    0.9937 C   0  0  0  0  0  0
   -4.2266   -1.4629   -0.6258 H   0  0  0  0  0  0
    0.5135   -2.9001    0.1079 H   0  0  0  0  0  0
   -1.2989   -4.5615   -0.1157 H   0  0  0  0  0  0
   -3.6164   -3.8587   -0.4735 H   0  0  0  0  0  0
   -2.9986    1.1398   -0.5176 H   0  0  0  0  0  0
   -2.6248    2.8988   -0.3803 H   0  0  0  0  0  0
   -0.8626    5.0649   -1.0380 H   0  0  0  0  0  0
   -3.0393    5.0517   -2.0516 H   0  0  0  0  0  0
   -3.8203    5.0768   -0.4823 H   0  0  0  0  0  0
   -2.1711    7.3121   -1.7163 H   0  0  0  0  0  0
   -3.8854    7.3227   -1.4010 H   0  0  0  0  0  0
   -2.6204    8.6189    0.3247 H   0  0  0  0  0  0
   -3.4950    7.2876    1.0392 H   0  0  0  0  0  0
   -0.5125    7.3438    0.3712 H   0  0  0  0  0  0
   -1.2064    7.3735    1.9703 H   0  0  0  0  0  0
   -2.0473    5.1064    1.7422 H   0  0  0  0  0  0
   -0.3443    5.1114    1.3344 H   0  0  0  0  0  0
    3.4877    0.7848   -0.9358 C   0  0  0  0  0  0
    2.1290    0.0682   -0.9598 C   0  0  0  0  0  0
    1.7799   -0.4176   -2.0398 O   0  0  0  0  0  0
    1.3389    0.0418    0.1595 N   0  0  0  0  0  0
    1.7767    0.0059    1.4598 C   0  0  0  0  0  0
    1.0656    0.3315    2.4154 O   0  0  0  0  0  0
    3.1819   -0.5113    1.8082 C   0  0  0  0  0  0
    4.2976    0.0756   -0.7670 H   0  0  0  0  0  0
    3.5237    1.5598   -0.1698 H   0  0  0  0  0  0
    3.6670    1.2731   -1.8941 H   0  0  0  0  0  0
    3.8971    0.3099    1.8487 H   0  0  0  0  0  0
    3.5308   -1.2564    1.0930 H   0  0  0  0  0  0
    3.1712   -0.9894    2.7881 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  2  0  0  0
 37 39  1  0  0  0
 39 40  1  0  0  0
 40 41  2  0  0  0
 40 42  1  0  0  0
 42 46  1  0  0  0
 42 47  1  0  0  0
 42 48  1  0  0  0
M  END
> <s_m_entry_id>
7412

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34101.0523941397

> <r_psp_Prime_Solv_GB>
-5189.58789516794

> <r_psp_Prime_Coulomb>
-26474.4956187931

> <r_psp_Prime_vdW>
-4053.81845038873

> <r_psp_Prime_Covalent>
4432.90151248477

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2169.53619095944

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.263217327728

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
470.249733760284

> <r_psp_Prime_Bond_SGB>
49975.9659635449

> <r_psp_Prime_Angle_Covalent>
2226.69106948565

> <r_psp_Prime_Angle_SGB>
-21655.713160164

> <r_psp_Prime_Torsion_Covalent>
1735.96070923884

> <r_psp_Prime_NB14_LJ>
4244.45483790772

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25572.8772925089

> <r_psp_Prime_NB14_SGB>
-15622.1007419015

> <r_psp_Prime_NBShort_LJ>
-7883.49261177993

> <r_psp_Prime_NBShort_Lipo>
-2169.53619095944

> <r_psp_Prime_NBShort_Elec>
-53063.4940946006

> <r_psp_Prime_NBShort_SGB>
18022.7291704132

> <r_psp_Prime_NBLong_LJ>
-414.78067651652

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.12118329858

> <r_psp_Prime_NBLong_SGB>
-1164.55216594544

> <r_psp_Prime_Self_SGB>
-34745.916961115

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
336

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oQyg9TylbQ0gzXSlDKD1PKVtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
52.764494

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,537499-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2091

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.46706549286603

> <r_i_glide_ligand_efficiency>
-0.338682619714641

> <r_i_glide_ligand_efficiency_sa>
-0.990313986607447

> <r_i_glide_ligand_efficiency_ln>
-2.00694825928671

> <r_i_glide_gscore>
-8.46706549286603

> <r_i_glide_evdw>
-45.940113067627

> <r_i_glide_ecoul>
-2.05965209007263

> <r_i_glide_energy>
-47.9997651576996

> <r_i_glide_einternal>
1.71274697780609

> <r_i_glide_emodel>
-68.9193237049722

> <i_i_glide_confnum>
11

> <i_i_glide_posenum>
72

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
537499

> <s_rge_R1_s_m_title>
537499

> <s_rge_R1_s_m_entry_id>
17708

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.877

> <s_rge_R1_s_m_smiles>
CC(=O)N([*])C(=O)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
721

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
877

> <r_rge_R1_r_sd_MW>
101.1039

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
46.17

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.8421

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(=O)NC(=O)C

> <i_rge_R1_i_sd_canvasUID>
818

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(=O)NC(=O)C

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
d5d5dabfb6cc25315a103126171d8f74871b817ca485de42cd3b9580

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-33.1422205668205

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.11434316130908

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.8334366897825

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.165612244546992

> <r_psp_MMGBSA_dG_Bind_Lipo>
-18.0634959765521

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
32.4101595945722

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.0423654686729

> <r_psp_Lig_Strain_Energy>
8.95252110012984

> <r_psp_Lig_Strain_Coulomb>
4.49715109668423

> <r_psp_Lig_Strain_Covalent>
3.83363755789654

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.000371587266249862

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-2.30064469548324

> <r_psp_Lig_Strain_vdW>
2.92200555376606

> <r_psp_Ligand_Energy>
27.3408671609214

> <r_psp_Ligand_Coulomb>
-11.4654616887521

> <r_psp_Ligand_Covalent>
38.661549973575

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-0.948062645404864

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-15.4462743999261

> <r_psp_Ligand_vdW>
16.5391159214295

> <r_psp_Complex_Energy>
-34101.0523941397

> <r_psp_Complex_Coulomb>
-26474.4956187931

> <r_psp_Complex_Covalent>
4432.90151248477

> <r_psp_Complex_Hbond>
-550.263217327728

> <r_psp_Complex_Lipo>
-2169.53619095944

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.58789516794

> <r_psp_Complex_vdW>
-4053.81845038873

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-42.0947416669005

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-8.61149425803524

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.165612244546764

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-18.0638675638133

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
34.7108042900563

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.9643710224432

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.32568882267282

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.98853323400923

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-7.85569946654115

> <r_i_glide_lipo>
-3.25054122444583

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-3.26088121703888

> <r_i_glide_erotb>
0.65031041551093

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1126

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   341.409

> <r_qp_dipole>
     4.126

> <r_qp_SASA>
   644.181

> <r_qp_FOSA>
   373.395

> <r_qp_FISA>
   108.818

> <r_qp_PISA>
   161.968

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1129.345

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0150730

> <r_qp_ACxDN^.5/SA>
   0.0120745

> <r_qp_glob>
   0.8141575

> <r_qp_QPpolrz>
    38.663

> <r_qp_QPlogPC16>
    11.059

> <r_qp_QPlogPoct>
    18.549

> <r_qp_QPlogPw>
    10.796

> <r_qp_QPlogPo/w>
     3.357

> <r_qp_QPlogS>
    -5.460

> <r_qp_CIQPlogS>
    -4.429

> <r_qp_QPlogHERG>
    -5.312

> <r_qp_QPPCaco>
   920.412

> <r_qp_QPlogBB>
    -0.712

> <r_qp_QPPMDCK>
   452.292

> <r_qp_QPlogKp>
    -2.666

> <r_qp_IP(eV)>
     8.629

> <r_qp_EA(eV)>
     0.633

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.452

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   101.757

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00255191797274556

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,537499
                    3D
 Structure written by MMmdl.
 48 50  0  0  1  0            999 V2000
   -3.4110    1.7298    0.1635 C   0  0  0  0  0  0
   -2.3488    0.8195    0.1265 C   0  0  0  0  0  0
   -0.9930    1.2280   -0.0144 C   0  0  0  0  0  0
   -0.7176    2.6026   -0.1196 C   0  0  0  0  0  0
   -1.7724    3.5130   -0.0860 C   0  0  0  0  0  0
   -3.0890    3.0824    0.0521 C   0  0  0  0  0  0
   -0.1727    0.0426   -0.0114 C   0  0  0  0  0  0
   -1.0462   -1.0460    0.1110 C   0  0  0  0  0  0
   -2.3306   -0.5516    0.2117 N   0  0  0  0  0  0
   -0.7288   -2.4566    0.2183 C   0  0  0  0  0  0
   -1.7662   -3.2932    0.0085 N   0  0  0  0  0  0
    0.4098   -2.8415    0.4886 O   0  0  0  0  0  0
   -1.7054   -4.7563    0.0386 C   0  0  0  0  0  0
   -3.0913   -5.4132    0.2498 C   0  0  0  0  0  0
   -3.0554   -6.9544    0.2526 C   0  0  0  0  0  0
   -2.3291   -7.5215   -0.9776 C   0  0  0  0  0  0
   -0.9111   -6.9417   -1.1027 C   0  0  0  0  0  0
   -0.9086   -5.4007   -1.1277 C   0  0  0  0  0  0
   -4.4367    1.4092    0.2727 H   0  0  0  0  0  0
    0.2978    2.9555   -0.2249 H   0  0  0  0  0  0
   -1.5651    4.5700   -0.1675 H   0  0  0  0  0  0
   -3.8818    3.8158    0.0755 H   0  0  0  0  0  0
   -3.1271   -1.1594    0.3349 H   0  0  0  0  0  0
   -2.6408   -2.8980   -0.3037 H   0  0  0  0  0  0
   -1.1496   -5.0186    0.9426 H   0  0  0  0  0  0
   -3.5363   -5.0627    1.1825 H   0  0  0  0  0  0
   -3.7561   -5.0990   -0.5564 H   0  0  0  0  0  0
   -2.5575   -7.3026    1.1590 H   0  0  0  0  0  0
   -4.0716   -7.3480    0.2966 H   0  0  0  0  0  0
   -2.2815   -8.6092   -0.9127 H   0  0  0  0  0  0
   -2.9001   -7.2934   -1.8790 H   0  0  0  0  0  0
   -0.3040   -7.2890   -0.2650 H   0  0  0  0  0  0
   -0.4311   -7.3269   -2.0032 H   0  0  0  0  0  0
   -1.3486   -5.0800   -2.0733 H   0  0  0  0  0  0
    0.1239   -5.0488   -1.1259 H   0  0  0  0  0  0
    1.3479    0.0445   -0.1345 C   0  0  0  0  0  0
    2.0913    0.2719    1.1938 C   0  0  0  0  0  0
    1.4866    0.1931    2.2688 O   0  0  0  0  0  0
    3.4111    0.5421    1.0614 N   0  0  0  0  0  0
    4.3106    0.7768    2.0447 C   0  0  0  0  0  0
    4.0716    0.7852    3.2548 O   0  0  0  0  0  0
    5.7374    1.0517    1.5776 C   0  0  0  0  0  0
    1.7102   -0.8899   -0.5628 H   0  0  0  0  0  0
    1.6531    0.8168   -0.8426 H   0  0  0  0  0  0
    3.7661    0.5692    0.1171 H   0  0  0  0  0  0
    5.8136    1.0493    0.4895 H   0  0  0  0  0  0
    6.4133    0.2908    1.9683 H   0  0  0  0  0  0
    6.0707    2.0244    1.9400 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  2  0  0  0
 37 39  1  0  0  0
 39 40  1  0  0  0
 39 45  1  0  0  0
 40 41  2  0  0  0
 40 42  1  0  0  0
 42 46  1  0  0  0
 42 47  1  0  0  0
 42 48  1  0  0  0
M  END
> <s_m_entry_id>
7310

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34145.0949966545

> <r_psp_Prime_Solv_GB>
-5190.84569517855

> <r_psp_Prime_Coulomb>
-26499.4236774707

> <r_psp_Prime_vdW>
-4057.06067510721

> <r_psp_Prime_Covalent>
4419.58147313496

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2170.92818237743

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.165705667992

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.875400738967

> <r_psp_Prime_Bond_SGB>
49990.1356009364

> <r_psp_Prime_Angle_Covalent>
2225.09619910734

> <r_psp_Prime_Angle_SGB>
-21672.0201782136

> <r_psp_Prime_Torsion_Covalent>
1726.60987328865

> <r_psp_Prime_NB14_LJ>
4240.7348983917

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25520.3946077328

> <r_psp_Prime_NB14_SGB>
-15612.0192534015

> <r_psp_Prime_NBShort_LJ>
-7883.01846964139

> <r_psp_Prime_NBShort_Lipo>
-2170.92818237743

> <r_psp_Prime_NBShort_Elec>
-53036.6997097302

> <r_psp_Prime_NBShort_SGB>
18022.8445894154

> <r_psp_Prime_NBLong_LJ>
-414.777103857525

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.8814245267

> <r_psp_Prime_NBLong_SGB>
-1167.08330216883

> <r_psp_Prime_Self_SGB>
-34752.7031517464

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
234

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdQyg9TylbTkhdQyg9TylbQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF0zW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTM=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
32.996865

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,537499-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2090

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-8.08715580116104

> <r_i_glide_ligand_efficiency>
-0.323486232046442

> <r_i_glide_ligand_efficiency_sa>
-0.945879479556549

> <r_i_glide_ligand_efficiency_ln>
-1.91689827737788

> <r_i_glide_gscore>
-8.08715580116104

> <r_i_glide_evdw>
-42.0189781188965

> <r_i_glide_ecoul>
-1.75754678249359

> <r_i_glide_energy>
-43.7765249013901

> <r_i_glide_einternal>
5.28358936309814

> <r_i_glide_emodel>
-61.3636617201999

> <i_i_glide_confnum>
54

> <i_i_glide_posenum>
108

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
537499

> <s_rge_R1_s_m_title>
537499

> <s_rge_R1_s_m_entry_id>
17707

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.877

> <s_rge_R1_s_m_smiles>
[*]CC(=O)NC(=O)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
721

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
877

> <r_rge_R1_r_sd_MW>
101.1039

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
46.17

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.8421

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(=O)NC(=O)C

> <i_rge_R1_i_sd_canvasUID>
818

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(=O)NC(=O)C

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
14cd7332d9b40d9eb247fcf1c16f49f1788ab33b22cbcea12058e58e

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-34.8295902456448

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-9.06861244929678

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.32751862513123

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0681005848114182

> <r_psp_MMGBSA_dG_Bind_Lipo>
-19.5029205065971

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
34.9366505477201

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.4541258776953

> <r_psp_Lig_Strain_Energy>
7.56114193516984

> <r_psp_Lig_Strain_Coulomb>
-2.44857278009681

> <r_psp_Lig_Strain_Covalent>
6.32771949324448

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.116858593667748

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
1.15139210924798

> <r_psp_Lig_Strain_vdW>
2.64746170644196

> <r_psp_Ligand_Energy>
-15.0143656750559

> <r_psp_Ligand_Coulomb>
-31.4392510784091

> <r_psp_Ligand_Covalent>
22.8474286884146

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-0.900629533354604

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-19.230565363682

> <r_psp_Ligand_vdW>
13.7086516119751

> <r_psp_Complex_Energy>
-34145.0949966545

> <r_psp_Complex_Coulomb>
-26499.4236774707

> <r_psp_Complex_Covalent>
4419.58147313496

> <r_psp_Complex_Hbond>
-550.165705667992

> <r_psp_Complex_Lipo>
-2170.92818237743

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.84569517855

> <r_psp_Complex_vdW>
-4057.06067510721

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-42.3907321807637

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.62003966924021

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0681005848111909

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-19.3860619129246

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
33.7852584384736

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.1015875841417

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.39318360982579

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.08977541473869

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.25565664681133

> <r_i_glide_lipo>
-4.15617488917644

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.54186561193213

> <r_i_glide_erotb>
0.975465623266395

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1748

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   341.409

> <r_qp_dipole>
    10.143

> <r_qp_SASA>
   667.127

> <r_qp_FOSA>
   368.213

> <r_qp_FISA>
   127.727

> <r_qp_PISA>
   171.187

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1144.978

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0898526

> <r_qp_ACxDN^.5/SA>
   0.0142796

> <r_qp_glob>
   0.7933920

> <r_qp_QPpolrz>
    38.734

> <r_qp_QPlogPC16>
    11.651

> <r_qp_QPlogPoct>
    21.049

> <r_qp_QPlogPw>
    12.287

> <r_qp_QPlogPo/w>
     3.137

> <r_qp_QPlogS>
    -5.551

> <r_qp_CIQPlogS>
    -4.349

> <r_qp_QPlogHERG>
    -5.692

> <r_qp_QPPCaco>
   609.066

> <r_qp_QPlogBB>
    -1.030

> <r_qp_QPPMDCK>
   289.466

> <r_qp_QPlogKp>
    -2.886

> <r_qp_IP(eV)>
     8.463

> <r_qp_EA(eV)>
     0.478

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.366

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    95.151

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   114.867

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00124738401503978

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,539088
                    3D
 Structure written by MMmdl.
 46 49  0  0  1  0            999 V2000
   -3.2461    1.7115    0.3098 C   0  0  0  0  0  0
   -2.1946    0.7943    0.2033 C   0  0  0  0  0  0
   -0.8294    1.1950    0.1575 C   0  0  0  0  0  0
   -0.5334    2.5678    0.2299 C   0  0  0  0  0  0
   -1.5776    3.4846    0.3373 C   0  0  0  0  0  0
   -2.9034    3.0619    0.3753 C   0  0  0  0  0  0
   -0.0325    0.0001    0.0418 C   0  0  0  0  0  0
   -0.9178   -1.0859    0.0395 C   0  0  0  0  0  0
   -2.1990   -0.5783    0.1187 N   0  0  0  0  0  0
   -0.6361   -2.4974   -0.1298 C   0  0  0  0  0  0
   -1.6105   -3.3273    0.2953 N   0  0  0  0  0  0
    0.4295   -2.8870   -0.6090 O   0  0  0  0  0  0
   -1.5768   -4.7901    0.2331 C   0  0  0  0  0  0
   -2.5736   -5.4587    1.2104 C   0  0  0  0  0  0
   -2.5679   -6.9986    1.1447 C   0  0  0  0  0  0
   -2.7311   -7.5209   -0.2916 C   0  0  0  0  0  0
   -1.6616   -6.9294   -1.2241 C   0  0  0  0  0  0
   -1.6475   -5.3880   -1.1978 C   0  0  0  0  0  0
   -4.2793    1.3982    0.3416 H   0  0  0  0  0  0
    0.4894    2.9138    0.2035 H   0  0  0  0  0  0
   -1.3552    4.5402    0.3923 H   0  0  0  0  0  0
   -3.6873    3.8005    0.4587 H   0  0  0  0  0  0
   -3.0110   -1.1780    0.1047 H   0  0  0  0  0  0
   -2.4781   -2.9219    0.6137 H   0  0  0  0  0  0
   -0.5952   -5.0848    0.6140 H   0  0  0  0  0  0
   -2.3677   -5.1422    2.2341 H   0  0  0  0  0  0
   -3.5828   -5.1195    0.9712 H   0  0  0  0  0  0
   -1.6320   -7.3744    1.5613 H   0  0  0  0  0  0
   -3.3620   -7.3985    1.7768 H   0  0  0  0  0  0
   -2.6704   -8.6098   -0.2999 H   0  0  0  0  0  0
   -3.7248   -7.2669   -0.6642 H   0  0  0  0  0  0
   -0.6797   -7.3029   -0.9288 H   0  0  0  0  0  0
   -1.8237   -7.2804   -2.2440 H   0  0  0  0  0  0
   -2.5601   -5.0353   -1.6810 H   0  0  0  0  0  0
   -0.8129   -5.0314   -1.8031 H   0  0  0  0  0  0
    1.9653    1.5673   -2.1243 C   0  0  0  0  0  0
    2.2279    0.6466   -0.9567 C   0  0  0  0  0  0
    1.4279   -0.0233   -0.0476 C   0  0  0  0  0  0
    2.3413   -0.7071    0.7642 C   0  0  0  0  0  0
    3.5854   -0.4918    0.4032 N   0  0  0  0  0  0
    3.5278    0.3694   -0.6905 O   0  0  0  0  0  0
    2.0347   -1.5088    1.8312 O   0  0  0  0  0  0
    0.8995    1.6806   -2.3221 H   0  0  0  0  0  0
    2.4220    1.1925   -3.0401 H   0  0  0  0  0  0
    2.3678    2.5642   -1.9447 H   0  0  0  0  0  0
    1.0830   -1.5822    1.9300 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 41  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 39 42  1  0  0  0
 40 41  1  0  0  0
 42 46  1  0  0  0
M  END
> <s_m_entry_id>
7366

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34138.2995163793

> <r_psp_Prime_Solv_GB>
-5194.50247932224

> <r_psp_Prime_Coulomb>
-26489.8713313905

> <r_psp_Prime_vdW>
-4060.88618010055

> <r_psp_Prime_Covalent>
4423.43761841757

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2169.5528478834

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.671762112577

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.632193372994

> <r_psp_Prime_Bond_SGB>
49991.9196144217

> <r_psp_Prime_Angle_Covalent>
2225.60612162136

> <r_psp_Prime_Angle_SGB>
-21665.1110685666

> <r_psp_Prime_Torsion_Covalent>
1730.19930342322

> <r_psp_Prime_NB14_LJ>
4235.57252142105

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25572.7434552958

> <r_psp_Prime_NB14_SGB>
-15632.056584353

> <r_psp_Prime_NBShort_LJ>
-7881.81546393071

> <r_psp_Prime_NBShort_Lipo>
-2169.5528478834

> <r_psp_Prime_NBShort_Elec>
-53080.2923678509

> <r_psp_Prime_NBShort_SGB>
18034.7228041459

> <r_psp_Prime_NBLong_LJ>
-414.643237590893

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.67758116454

> <r_psp_Prime_NBLong_SGB>
-1170.58813841055

> <r_psp_Prime_Self_SGB>
-34753.3891065597

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
290

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKGMzW0NIM10pYyhubzMpW09IXSljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.2257

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.2257

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
28.676987

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,539088-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1152

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-9.03022398705036

> <r_i_glide_ligand_efficiency>
-0.361208959482014

> <r_i_glide_ligand_efficiency_sa>
-1.05618140359358

> <r_i_glide_ligand_efficiency_ln>
-2.14043369890662

> <r_i_glide_gscore>
-9.03022398705036

> <r_i_glide_evdw>
-39.4636383056641

> <r_i_glide_ecoul>
-3.07079601287842

> <r_i_glide_energy>
-42.5344343185425

> <r_i_glide_einternal>
3.70690989494324

> <r_i_glide_emodel>
-58.6416553582465

> <i_i_glide_confnum>
16

> <i_i_glide_posenum>
115

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
539088

> <s_rge_R1_s_m_title>
539088

> <s_rge_R1_s_m_entry_id>
16915

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.495

> <s_rge_R1_s_m_smiles>
[*]c1c(C)onc1O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
381

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
495

> <r_rge_R1_r_sd_MW>
99.088

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
3

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
46.26

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.6588

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1cc(no1)O

> <i_rge_R1_i_sd_canvasUID>
439

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1cc(no1)O

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
77f082a55865488ce03b2cfadf62430af2ade18cec8abbb7a3611283

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-39.0181230854359

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-7.69555259045956

> <r_psp_MMGBSA_dG_Bind_Covalent>
10.1336343435914

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.574157029396247

> <r_psp_MMGBSA_dG_Bind_Lipo>
-18.0267961507939

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
23.5835487571885

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.4388004154789

> <r_psp_Lig_Strain_Energy>
10.6423395269264

> <r_psp_Lig_Strain_Coulomb>
2.03045577858668

> <r_psp_Lig_Strain_Covalent>
10.133835211704

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.153497485084794

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.868740438481751

> <r_psp_Lig_Strain_vdW>
-0.806708509967361

> <r_psp_Ligand_Energy>
-4.03035256001417

> <r_psp_Ligand_Coulomb>
-23.2599648570399

> <r_psp_Ligand_Covalent>
22.8974582525717

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.00141939512176

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.5342477168389

> <r_psp_Ligand_vdW>
8.8678211564148

> <r_psp_Complex_Energy>
-34138.2995163793

> <r_psp_Complex_Coulomb>
-26489.8713313905

> <r_psp_Complex_Covalent>
4423.43761841757

> <r_psp_Complex_Hbond>
-550.671762112577

> <r_psp_Complex_Lipo>
-2169.5528478834

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5194.50247932224

> <r_psp_Complex_vdW>
-4060.88618010055

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.6604626123153

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-9.72600836908532

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.574157029396019

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-18.180293635874

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
24.4522891956722

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-45.6320919055161

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.56072492341744

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.34108738512616

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.24846445004218

> <r_i_glide_lipo>
-4.9921751319476

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.26142192703515

> <r_i_glide_erotb>
0.657174389147357

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
287

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   339.393

> <r_qp_dipole>
    11.913

> <r_qp_SASA>
   628.574

> <r_qp_FOSA>
   312.838

> <r_qp_FISA>
   144.049

> <r_qp_PISA>
   171.686

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1092.462

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.1299071

> <r_qp_ACxDN^.5/SA>
   0.0110221

> <r_qp_glob>
   0.8161055

> <r_qp_QPpolrz>
    37.280

> <r_qp_QPlogPC16>
    11.246

> <r_qp_QPlogPoct>
    20.472

> <r_qp_QPlogPw>
    11.052

> <r_qp_QPlogPo/w>
     3.268

> <r_qp_QPlogS>
    -5.443

> <r_qp_CIQPlogS>
    -5.118

> <r_qp_QPlogHERG>
    -5.326

> <r_qp_QPPCaco>
   426.461

> <r_qp_QPlogBB>
    -1.059

> <r_qp_QPPMDCK>
   196.922

> <r_qp_QPlogKp>
    -3.282

> <r_qp_IP(eV)>
     8.641

> <r_qp_EA(eV)>
     0.817

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.516

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    93.148

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    95.750

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000640259885731673

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,539088
                    3D
 Structure written by MMmdl.
 46 49  0  0  1  0            999 V2000
   -3.2409    1.6651   -0.1939 C   0  0  0  0  0  0
   -2.2079    0.7263   -0.0975 C   0  0  0  0  0  0
   -0.8395    1.1000    0.0184 C   0  0  0  0  0  0
   -0.5214    2.4693    0.0352 C   0  0  0  0  0  0
   -1.5468    3.4084   -0.0600 C   0  0  0  0  0  0
   -2.8762    3.0112   -0.1721 C   0  0  0  0  0  0
   -0.0577   -0.1085    0.1007 C   0  0  0  0  0  0
   -0.9630   -1.1742    0.0211 C   0  0  0  0  0  0
   -2.2343   -0.6471   -0.0812 N   0  0  0  0  0  0
   -0.7023   -2.5958    0.1297 C   0  0  0  0  0  0
   -1.6881   -3.3922   -0.3320 N   0  0  0  0  0  0
    0.3519   -3.0231    0.6027 O   0  0  0  0  0  0
   -1.6896   -4.8563   -0.3087 C   0  0  0  0  0  0
   -1.8127   -5.4850    1.1055 C   0  0  0  0  0  0
   -1.8765   -7.0250    1.0968 C   0  0  0  0  0  0
   -2.9418   -7.5594    0.1261 C   0  0  0  0  0  0
   -2.7216   -7.0153   -1.2944 C   0  0  0  0  0  0
   -2.6774   -5.4749   -1.3280 C   0  0  0  0  0  0
   -4.2766    1.3703   -0.2792 H   0  0  0  0  0  0
    0.5042    2.7959    0.1253 H   0  0  0  0  0  0
   -1.3065    4.4615   -0.0444 H   0  0  0  0  0  0
   -3.6455    3.7663   -0.2424 H   0  0  0  0  0  0
   -3.0535   -1.2354   -0.1260 H   0  0  0  0  0  0
   -2.5401   -2.9583   -0.6544 H   0  0  0  0  0  0
   -0.7065   -5.1683   -0.6713 H   0  0  0  0  0  0
   -0.9823   -5.1684    1.7381 H   0  0  0  0  0  0
   -2.7255   -5.1152    1.5753 H   0  0  0  0  0  0
   -0.9006   -7.4248    0.8168 H   0  0  0  0  0  0
   -2.0752   -7.3923    2.1044 H   0  0  0  0  0  0
   -2.9204   -8.6499    0.1144 H   0  0  0  0  0  0
   -3.9350   -7.2764    0.4782 H   0  0  0  0  0  0
   -1.7864   -7.4123   -1.6924 H   0  0  0  0  0  0
   -3.5093   -7.3773   -1.9564 H   0  0  0  0  0  0
   -3.6826   -5.1100   -1.1102 H   0  0  0  0  0  0
   -2.4327   -5.1443   -2.3388 H   0  0  0  0  0  0
    1.4556   -0.1505    0.2478 C   0  0  0  0  0  0
    1.8785   -0.0045    1.6932 C   0  0  0  0  0  0
    2.6780   -0.7397    2.5401 C   0  0  0  0  0  0
    2.6634   -0.0484    3.7476 C   0  0  0  0  0  0
    1.9279    1.0378    3.6749 N   0  0  0  0  0  0
    1.4271    1.0811    2.3727 O   0  0  0  0  0  0
    3.3171   -0.4104    4.8938 O   0  0  0  0  0  0
    1.8652   -1.0705   -0.1683 H   0  0  0  0  0  0
    1.9085    0.6416   -0.3491 H   0  0  0  0  0  0
    3.1977   -1.6584    2.3136 H   0  0  0  0  0  0
    3.7979   -1.2308    4.7657 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 41  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 38 45  1  0  0  0
 39 40  2  0  0  0
 39 42  1  0  0  0
 40 41  1  0  0  0
 42 46  1  0  0  0
M  END
> <s_m_entry_id>
7422

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34159.8821817107

> <r_psp_Prime_Solv_GB>
-5194.55268785329

> <r_psp_Prime_Coulomb>
-26505.6487941264

> <r_psp_Prime_vdW>
-4061.89433841042

> <r_psp_Prime_Covalent>
4418.48564112888

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2169.63201660096

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.387451860953

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.471727447516

> <r_psp_Prime_Bond_SGB>
50000.1374576397

> <r_psp_Prime_Angle_Covalent>
2226.82656661106

> <r_psp_Prime_Angle_SGB>
-21678.3456362872

> <r_psp_Prime_Torsion_Covalent>
1724.1873470703

> <r_psp_Prime_NB14_LJ>
4236.32478461868

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25526.7923358329

> <r_psp_Prime_NB14_SGB>
-15613.5782576557

> <r_psp_Prime_NBShort_LJ>
-7883.55138372313

> <r_psp_Prime_NBShort_Lipo>
-2169.63201660096

> <r_psp_Prime_NBShort_Elec>
-53049.7959455709

> <r_psp_Prime_NBShort_SGB>
18022.1684189143

> <r_psp_Prime_NBLong_LJ>
-414.667739305972

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.35481561173

> <r_psp_Prime_NBLong_SGB>
-1169.43909274137

> <r_psp_Prime_Self_SGB>
-34755.4955777232

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
346

> <i_lp_mmshare_version>
53156

> <s_epik_input>
bzFuYyhbT0hdKVtjSF1jMVtDSDJdYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.1353

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.1353

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
29.990073

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,539088-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1151

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.02030559206643

> <r_i_glide_ligand_efficiency>
-0.320812223682657

> <r_i_glide_ligand_efficiency_sa>
-0.938060631677103

> <r_i_glide_ligand_efficiency_ln>
-1.90105277448335

> <r_i_glide_gscore>
-8.02030559206643

> <r_i_glide_evdw>
-44.0131721496582

> <r_i_glide_ecoul>
-1.02435743808746

> <r_i_glide_energy>
-45.0375295877457

> <r_i_glide_einternal>
8.76785087585449

> <r_i_glide_emodel>
-62.1050500988304

> <i_i_glide_confnum>
26

> <i_i_glide_posenum>
20

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
539088

> <s_rge_R1_s_m_title>
539088

> <s_rge_R1_s_m_entry_id>
16914

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.495

> <s_rge_R1_s_m_smiles>
[*]Cc1cc(no1)O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
381

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
495

> <r_rge_R1_r_sd_MW>
99.088

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
3

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
46.26

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.6588

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1cc(no1)O

> <i_rge_R1_i_sd_canvasUID>
439

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1cc(no1)O

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
5031fbd83f65f8e281e2d552c8f5df622cb9da052bde45ad11e77fa3

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-43.6798480114376

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.16215403311435

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.11110897490107

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.289846777772368

> <r_psp_MMGBSA_dG_Bind_Lipo>
-18.255073811285

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
25.5981609386336

> <r_psp_MMGBSA_dG_Bind_vdW>
-48.6820433027056

> <r_psp_Lig_Strain_Energy>
6.76043662909288

> <r_psp_Lig_Strain_Coulomb>
-0.198713274883211

> <r_psp_Lig_Strain_Covalent>
4.1113098430133

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0280832832264778

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.492577442744107

> <r_psp_Lig_Strain_vdW>
2.38334590144512

> <r_psp_Ligand_Energy>
-20.9512929654209

> <r_psp_Ligand_Coulomb>
-40.5708261502447

> <r_psp_Ligand_Covalent>
23.9680063325739

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-0.852310452196449

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-13.5990684293313

> <r_psp_Ligand_vdW>
10.1029057337776

> <r_psp_Complex_Energy>
-34159.8821817107

> <r_psp_Complex_Coulomb>
-26505.6487941264

> <r_psp_Complex_Covalent>
4418.48564112888

> <r_psp_Complex_Hbond>
-550.387451860953

> <r_psp_Complex_Lipo>
-2169.63201660096

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5194.55268785329

> <r_psp_Complex_vdW>
-4061.89433841042

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.4402846404846

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.96344075827074

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.289846777772141

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-18.2269905280536

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
25.1055834958916

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-51.0653892041551

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.7471939204575

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.62079088068625

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.3534329581275

> <r_i_glide_lipo>
-4.61246349401922

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.83104710604869

> <r_i_glide_erotb>
0.821467986434197

> <r_i_glide_esite>
-0.0439507552366874

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1825

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   339.393

> <r_qp_dipole>
     9.080

> <r_qp_SASA>
   640.021

> <r_qp_FOSA>
   273.081

> <r_qp_FISA>
   146.421

> <r_qp_PISA>
   220.519

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1105.100

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0746044

> <r_qp_ACxDN^.5/SA>
   0.0108250

> <r_qp_glob>
   0.8076786

> <r_qp_QPpolrz>
    36.968

> <r_qp_QPlogPC16>
    11.729

> <r_qp_QPlogPoct>
    19.599

> <r_qp_QPlogPw>
    10.986

> <r_qp_QPlogPo/w>
     3.382

> <r_qp_QPlogS>
    -5.314

> <r_qp_CIQPlogS>
    -5.118

> <r_qp_QPlogHERG>
    -5.696

> <r_qp_QPPCaco>
   404.942

> <r_qp_QPlogBB>
    -1.234

> <r_qp_QPPMDCK>
   186.204

> <r_qp_QPlogKp>
    -2.961

> <r_qp_IP(eV)>
     8.563

> <r_qp_EA(eV)>
     0.575

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.459

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    93.416

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    98.781

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00179922120077001

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,591893
                    3D
 Structure written by MMmdl.
 53 56  0  0  1  0            999 V2000
   -3.5052    1.5946   -0.0687 C   0  0  0  0  0  0
   -2.3787    0.7669   -0.0024 C   0  0  0  0  0  0
   -1.0496    1.2731   -0.0319 C   0  0  0  0  0  0
   -0.8710    2.6650   -0.1260 C   0  0  0  0  0  0
   -1.9891    3.4943   -0.1939 C   0  0  0  0  0  0
   -3.2767    2.9669   -0.1662 C   0  0  0  0  0  0
   -0.1456    0.1512    0.0530 C   0  0  0  0  0  0
   -0.9472   -0.9993    0.1258 C   0  0  0  0  0  0
   -2.2675   -0.5972    0.1032 N   0  0  0  0  0  0
   -0.5498   -2.3886    0.2708 C   0  0  0  0  0  0
   -1.5268   -3.2904    0.0410 N   0  0  0  0  0  0
    0.6032   -2.7058    0.5636 O   0  0  0  0  0  0
   -1.3886   -4.7465    0.1183 C   0  0  0  0  0  0
   -1.1227   -5.3116    1.5401 C   0  0  0  0  0  0
   -1.0328   -6.8499    1.5875 C   0  0  0  0  0  0
   -2.2313   -7.5280    0.9044 C   0  0  0  0  0  0
   -2.4020   -7.0331   -0.5408 C   0  0  0  0  0  0
   -2.5217   -5.4985   -0.6209 C   0  0  0  0  0  0
   -4.5098    1.1982   -0.0454 H   0  0  0  0  0  0
    0.1200    3.0936   -0.1487 H   0  0  0  0  0  0
   -1.8545    4.5636   -0.2692 H   0  0  0  0  0  0
   -4.1207    3.6388   -0.2203 H   0  0  0  0  0  0
   -3.0270   -1.2595    0.1604 H   0  0  0  0  0  0
   -2.4630   -2.9481   -0.1152 H   0  0  0  0  0  0
   -0.4904   -4.9907   -0.4551 H   0  0  0  0  0  0
   -0.2050   -4.8924    1.9545 H   0  0  0  0  0  0
   -1.9357   -5.0017    2.1985 H   0  0  0  0  0  0
   -0.1112   -7.1714    1.0998 H   0  0  0  0  0  0
   -0.9585   -7.1847    2.6229 H   0  0  0  0  0  0
   -2.0998   -8.6106    0.9134 H   0  0  0  0  0  0
   -3.1408   -7.3255    1.4723 H   0  0  0  0  0  0
   -1.5496   -7.3606   -1.1381 H   0  0  0  0  0  0
   -3.2811   -7.4968   -0.9900 H   0  0  0  0  0  0
   -3.4784   -5.2159   -0.1782 H   0  0  0  0  0  0
   -2.5562   -5.1940   -1.6681 H   0  0  0  0  0  0
    1.3780    0.2734    0.0510 C   0  0  0  0  0  0
    2.0251    0.3114   -1.3613 C   0  0  0  0  0  0
    1.5609    1.4890   -2.0056 O   0  0  0  0  0  0
    3.5639    0.3309   -1.3334 C   0  0  0  0  0  0
    4.0267   -0.1543   -2.7171 C   0  0  0  0  0  0
    2.8333   -0.9046   -3.3309 C   0  0  0  0  0  0
    1.7405   -0.9101   -2.2529 C   0  0  0  0  0  0
    1.6744    1.1651    0.6058 H   0  0  0  0  0  0
    1.8254   -0.5419    0.6173 H   0  0  0  0  0  0
    1.9405    1.5191   -2.8866 H   0  0  0  0  0  0
    3.9647    1.3175   -1.0940 H   0  0  0  0  0  0
    3.9342   -0.3399   -0.5564 H   0  0  0  0  0  0
    4.3049    0.6921   -3.3471 H   0  0  0  0  0  0
    4.9048   -0.7958   -2.6334 H   0  0  0  0  0  0
    2.4811   -0.3824   -4.2221 H   0  0  0  0  0  0
    3.0995   -1.9176   -3.6349 H   0  0  0  0  0  0
    1.7955   -1.8268   -1.6651 H   0  0  0  0  0  0
    0.7387   -0.8869   -2.6854 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 38 45  1  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
M  END
> <s_m_entry_id>
7882

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34122.0677454555

> <r_psp_Prime_Solv_GB>
-5183.24881637533

> <r_psp_Prime_Coulomb>
-26489.5782004099

> <r_psp_Prime_vdW>
-4055.44558396266

> <r_psp_Prime_Covalent>
4432.20737845063

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.25497847466

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.495010695972

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.573610880435

> <r_psp_Prime_Bond_SGB>
49981.1873085019

> <r_psp_Prime_Angle_Covalent>
2231.13437687758

> <r_psp_Prime_Angle_SGB>
-21659.843348241

> <r_psp_Prime_Torsion_Covalent>
1733.49939069261

> <r_psp_Prime_NB14_LJ>
4239.94617198387

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25557.8526861952

> <r_psp_Prime_NB14_SGB>
-15623.2227919843

> <r_psp_Prime_NBShort_LJ>
-7880.519521479

> <r_psp_Prime_NBShort_Lipo>
-2179.25497847466

> <r_psp_Prime_NBShort_Elec>
-53064.759057465

> <r_psp_Prime_NBShort_SGB>
18024.8873855796

> <r_psp_Prime_NBLong_LJ>
-414.872234467527

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.32817085983

> <r_psp_Prime_NBLong_SGB>
-1158.38932841412

> <r_psp_Prime_Self_SGB>
-34747.8680418173

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
806

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIMl0xW0NIMl1bQ0gyXVtDSDJdQzEoW09IXSlbQ0gyXWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
42.100139

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,591893-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1154

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.04459208092139

> <r_i_glide_ligand_efficiency>
-0.321783683236856

> <r_i_glide_ligand_efficiency_sa>
-0.940901196642488

> <r_i_glide_ligand_efficiency_ln>
-1.90680940014932

> <r_i_glide_gscore>
-8.04459208092139

> <r_i_glide_evdw>
-34.1636505126953

> <r_i_glide_ecoul>
-1.80068933963776

> <r_i_glide_energy>
-35.9643398523331

> <r_i_glide_einternal>
3.49989056587219

> <r_i_glide_emodel>
-49.2462016007368

> <i_i_glide_confnum>
58

> <i_i_glide_posenum>
224

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
591893

> <s_rge_R1_s_m_title>
591893

> <s_rge_R1_s_m_entry_id>
16917

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.496

> <s_rge_R1_s_m_smiles>
[*]CC1(O)CCCC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
382

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
496

> <r_rge_R1_r_sd_MW>
100.1589

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.2491

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC1(O)CCCC1

> <i_rge_R1_i_sd_canvasUID>
440

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC1(O)CCCC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
2f9f1c1ae3538be177bf26799b4e8be2cee7f096b08a3a8d22ee99fc

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-35.8271802409945

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.30456179109024

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.63632727076583

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.397405612791204

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.7247674882842

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
32.2272302094107

> <r_psp_MMGBSA_dG_Bind_vdW>
-43.2640028289079

> <r_psp_Lig_Strain_Energy>
11.1830726640927

> <r_psp_Lig_Strain_Coulomb>
1.87433713666791

> <r_psp_Lig_Strain_Covalent>
6.63652813887927

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.103941717839187

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.07780452489581

> <r_psp_Lig_Strain_vdW>
3.85395363128051

> <r_psp_Ligand_Energy>
9.0104755193116

> <r_psp_Ligand_Coulomb>
-26.3578246758285

> <r_psp_Ligand_Covalent>
35.1645253584504

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.00557864889433

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-8.92426622215055

> <r_psp_Ligand_vdW>
11.1336197077346

> <r_psp_Complex_Energy>
-34122.0677454555

> <r_psp_Complex_Coulomb>
-26489.5782004099

> <r_psp_Complex_Covalent>
4432.20737845063

> <r_psp_Complex_Hbond>
-550.495010695972

> <r_psp_Complex_Lipo>
-2179.25497847466

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5183.24881637533

> <r_psp_Complex_vdW>
-4055.44558396266

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-47.0102529050346

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.17889892779931

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.397405612790976

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.6208257704398

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
33.3050347343087

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-47.117956460193

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.43308720963978

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.14963081445967

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.49211537106896

> <r_i_glide_lipo>
-4.94210212071127

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.94109723848949

> <r_i_glide_erotb>
0.816893204859796

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1804

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   340.464

> <r_qp_dipole>
     5.141

> <r_qp_SASA>
   656.321

> <r_qp_FOSA>
   428.444

> <r_qp_FISA>
    62.261

> <r_qp_PISA>
   165.617

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1160.409

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0227776

> <r_qp_ACxDN^.5/SA>
   0.0085768

> <r_qp_glob>
   0.8136849

> <r_qp_QPpolrz>
    38.657

> <r_qp_QPlogPC16>
    11.283

> <r_qp_QPlogPoct>
    18.607

> <r_qp_QPlogPw>
     9.341

> <r_qp_QPlogPo/w>
     4.527

> <r_qp_QPlogS>
    -5.791

> <r_qp_CIQPlogS>
    -5.069

> <r_qp_QPlogHERG>
    -5.337

> <r_qp_QPPCaco>
  2543.782

> <r_qp_QPlogBB>
    -0.365

> <r_qp_QPPMDCK>
  1357.144

> <r_qp_QPlogKp>
    -1.604

> <r_qp_IP(eV)>
     8.251

> <r_qp_EA(eV)>
     0.296

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.722

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    64.017

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
11

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0137165975624889

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,591893
                    3D
 Structure written by MMmdl.
 53 56  0  0  1  0            999 V2000
   -3.3935   -1.6867    0.0946 C   0  0  0  0  0  0
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   -0.9612   -1.2355   -0.0079 C   0  0  0  0  0  0
   -0.7063   -2.6175   -0.0334 C   0  0  0  0  0  0
   -1.7791   -3.5068   -0.0083 C   0  0  0  0  0  0
   -3.0921   -3.0479    0.0494 C   0  0  0  0  0  0
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   -0.9813    1.0511    0.0958 C   0  0  0  0  0  0
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   -0.6193    2.4449    0.2363 C   0  0  0  0  0  0
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   -0.3868    4.9357    1.9839 H   0  0  0  0  0  0
    3.2764    0.5253   -0.9413 C   0  0  0  0  0  0
    1.8574    0.0895   -1.3761 C   0  0  0  0  0  0
    1.2312   -0.0303   -0.0847 O   0  0  0  0  0  0
    1.9156   -1.2318   -2.1798 C   0  0  0  0  0  0
    1.7433   -0.8649   -3.6648 C   0  0  0  0  0  0
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    3.9469    0.6434   -1.7932 H   0  0  0  0  0  0
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    2.8358   -1.7899   -2.0014 H   0  0  0  0  0  0
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  1  2  2  0  0  0
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 42 53  1  0  0  0
M  END
> <s_m_entry_id>
7991

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34126.7769244775

> <r_psp_Prime_Solv_GB>
-5192.92229648877

> <r_psp_Prime_Coulomb>
-26489.1547324808

> <r_psp_Prime_vdW>
-4054.81833980631

> <r_psp_Prime_Covalent>
4434.55748861756

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.06253961832

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.123970713292

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.37371329858

> <r_psp_Prime_Bond_SGB>
49978.7053013735

> <r_psp_Prime_Angle_Covalent>
2232.40417074727

> <r_psp_Prime_Angle_SGB>
-21663.2898290228

> <r_psp_Prime_Torsion_Covalent>
1734.77960457171

> <r_psp_Prime_NB14_LJ>
4238.99592144265

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25537.850737007

> <r_psp_Prime_NB14_SGB>
-15617.9045129942

> <r_psp_Prime_NBShort_LJ>
-7878.31575126538

> <r_psp_Prime_NBShort_Lipo>
-2178.06253961832

> <r_psp_Prime_NBShort_Elec>
-53043.846146255

> <r_psp_Prime_NBShort_SGB>
18021.0272311919

> <r_psp_Prime_NBLong_LJ>
-415.498509983588

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.84067676716

> <r_psp_Prime_NBLong_SGB>
-1167.27851985946

> <r_psp_Prime_Self_SGB>
-34744.1819671777

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
915

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIMl0xW0NIMl1bQ0gyXVtDSDJdQzEoW0NIM10pT2MoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
46.573255

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,591893-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1155

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.449920400484

> <r_i_glide_ligand_efficiency>
-0.33799681601936

> <r_i_glide_ligand_efficiency_sa>
-0.988308684439665

> <r_i_glide_ligand_efficiency_ln>
-2.00288435859521

> <r_i_glide_gscore>
-8.449920400484

> <r_i_glide_evdw>
-43.0217933654785

> <r_i_glide_ecoul>
-0.798575699329376

> <r_i_glide_energy>
-43.8203690648079

> <r_i_glide_einternal>
6.98864889144897

> <r_i_glide_emodel>
-63.0477629560509

> <i_i_glide_confnum>
365

> <i_i_glide_posenum>
131

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
591893

> <s_rge_R1_s_m_title>
591893

> <s_rge_R1_s_m_entry_id>
16918

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.496

> <s_rge_R1_s_m_smiles>
[*]OC1(C)CCCC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
382

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
496

> <r_rge_R1_r_sd_MW>
100.1589

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.2491

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC1(O)CCCC1

> <i_rge_R1_i_sd_canvasUID>
440

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC1(O)CCCC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
ee17f900095149de4b1843371579fd8f08bd8ae723930dbfc1b29fa5

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-45.3027755134026

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.1108651359973

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.71451393105963

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0263656301107176

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.3360224098919

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
22.830531904473

> <r_psp_MMGBSA_dG_Bind_vdW>
-43.3745681728383

> <r_psp_Lig_Strain_Energy>
8.08887953306382

> <r_psp_Lig_Strain_Coulomb>
0.864590541065539

> <r_psp_Lig_Strain_Covalent>
5.71471479917473

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0654309601469372

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.34200811851544

> <r_psp_Lig_Strain_vdW>
2.91701327148597

> <r_psp_Ligand_Energy>
13.7768917697086

> <r_psp_Ligand_Coulomb>
-25.1280534018038

> <r_psp_Ligand_Covalent>
38.4364488650923

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.20188487094513

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.20104803065392

> <r_psp_Ligand_vdW>
11.8714292080191

> <r_psp_Complex_Energy>
-34126.7769244775

> <r_psp_Complex_Coulomb>
-26489.1547324808

> <r_psp_Complex_Covalent>
4434.55748861756

> <r_psp_Complex_Hbond>
-550.123970713292

> <r_psp_Complex_Lipo>
-2178.06253961832

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5192.92229648877

> <r_psp_Complex_vdW>
-4054.81833980631

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-53.3916550464128

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.97545567710404

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.00020086811400688

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0263656301104902

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.2705914497396

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
24.1725400229907

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.291581444329

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.8121110205361

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.71816653080416

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.7381154113058

> <r_i_glide_lipo>
-4.94698401325197

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.0489535689185

> <r_i_glide_erotb>
0.816893204859796

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1157

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   340.464

> <r_qp_dipole>
     6.873

> <r_qp_SASA>
   646.206

> <r_qp_FOSA>
   437.420

> <r_qp_FISA>
    39.591

> <r_qp_PISA>
   169.196

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1152.018

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0410077

> <r_qp_ACxDN^.5/SA>
   0.0071126

> <r_qp_glob>
   0.8224321

> <r_qp_QPpolrz>
    38.997

> <r_qp_QPlogPC16>
    10.840

> <r_qp_QPlogPoct>
    17.481

> <r_qp_QPlogPw>
     7.943

> <r_qp_QPlogPo/w>
     4.868

> <r_qp_QPlogS>
    -6.018

> <r_qp_CIQPlogS>
    -5.201

> <r_qp_QPlogHERG>
    -5.212

> <r_qp_QPPCaco>
  4173.130

> <r_qp_QPlogBB>
    -0.068

> <r_qp_QPPMDCK>
  2317.373

> <r_qp_QPlogKp>
    -1.269

> <r_qp_IP(eV)>
     8.370

> <r_qp_EA(eV)>
     0.447

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.862

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    54.141

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
11

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0175914393273647

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,592012
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.2508   -1.7273    0.2154 C   0  0  0  0  0  0
   -2.2079   -0.7981    0.1294 C   0  0  0  0  0  0
   -0.8415   -1.1924    0.0517 C   0  0  0  0  0  0
   -0.5324   -2.5636    0.0607 C   0  0  0  0  0  0
   -1.5701   -3.4897    0.1477 C   0  0  0  0  0  0
   -2.8979   -3.0772    0.2239 C   0  0  0  0  0  0
   -0.0760    0.0208   -0.0170 C   0  0  0  0  0  0
   -0.9511    1.1112    0.0111 C   0  0  0  0  0  0
   -2.2250    0.5812    0.0920 N   0  0  0  0  0  0
   -0.6763    2.5295   -0.1136 C   0  0  0  0  0  0
   -1.6732    3.3407    0.2948 N   0  0  0  0  0  0
    0.4029    2.9398   -0.5425 O   0  0  0  0  0  0
   -1.6448    4.8049    0.2776 C   0  0  0  0  0  0
   -1.6632    5.4475   -1.1355 C   0  0  0  0  0  0
   -1.6774    6.9890   -1.1129 C   0  0  0  0  0  0
   -2.7808    7.5511   -0.2019 C   0  0  0  0  0  0
   -2.6714    6.9824    1.2220 C   0  0  0  0  0  0
   -2.6796    5.4410    1.2369 C   0  0  0  0  0  0
   -4.2856   -1.4230    0.2725 H   0  0  0  0  0  0
    0.4926   -2.8998    0.0053 H   0  0  0  0  0  0
   -1.3411   -4.5455    0.1569 H   0  0  0  0  0  0
   -3.6758   -3.8238    0.2906 H   0  0  0  0  0  0
   -3.0441    1.1710    0.1089 H   0  0  0  0  0  0
   -2.5504    2.9216    0.5651 H   0  0  0  0  0  0
   -0.6797    5.0903    0.7044 H   0  0  0  0  0  0
   -0.8061    5.1113   -1.7202 H   0  0  0  0  0  0
   -2.5562    5.1102   -1.6638 H   0  0  0  0  0  0
   -0.7071    7.3523   -0.7701 H   0  0  0  0  0  0
   -1.8018    7.3729   -2.1262 H   0  0  0  0  0  0
   -2.7198    8.6397   -0.1730 H   0  0  0  0  0  0
   -3.7597    7.3105   -0.6194 H   0  0  0  0  0  0
   -1.7516    7.3426    1.6852 H   0  0  0  0  0  0
   -3.4878    7.3627    1.8373 H   0  0  0  0  0  0
   -3.6785    5.1098    0.9480 H   0  0  0  0  0  0
   -2.5134    5.0909    2.2569 H   0  0  0  0  0  0
    4.7392    0.9816    0.9928 C   0  0  0  0  0  0
    3.4811    0.5137    0.3020 C   0  0  0  0  0  0
    3.3836   -0.2739   -0.8544 C   0  0  0  0  0  0
    2.0470   -0.5244   -1.1185 C   0  0  0  0  0  0
    1.2954    0.0579   -0.1294 N   0  0  0  0  0  0
    2.1702    0.6632    0.7418 C   0  0  0  0  0  0
    5.5740    0.3035    0.8141 H   0  0  0  0  0  0
    4.6111    1.0236    2.0747 H   0  0  0  0  0  0
    5.0403    1.9743    0.6582 H   0  0  0  0  0  0
    4.2157   -0.6204   -1.4493 H   0  0  0  0  0  0
    1.5703   -1.0753   -1.9162 H   0  0  0  0  0  0
    1.7853    1.1712    1.6141 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 41  2  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 45  1  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 40 41  1  0  0  0
 41 47  1  0  0  0
M  END
> <s_m_entry_id>
8018

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34135.3450841488

> <r_psp_Prime_Solv_GB>
-5195.85022434286

> <r_psp_Prime_Coulomb>
-26493.8833206061

> <r_psp_Prime_vdW>
-4042.27871837152

> <r_psp_Prime_Covalent>
4420.28797879144

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2174.13403120767

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.098137846014

> <r_psp_Prime_Packing>
-58.9807390056862

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.976433777422

> <r_psp_Prime_Bond_SGB>
49970.5244933758

> <r_psp_Prime_Angle_Covalent>
2226.93768356556

> <r_psp_Prime_Angle_SGB>
-21660.485178502

> <r_psp_Prime_Torsion_Covalent>
1725.37386144846

> <r_psp_Prime_NB14_LJ>
4239.07640786761

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25534.3986302965

> <r_psp_Prime_NB14_SGB>
-15615.8756805546

> <r_psp_Prime_NBShort_LJ>
-7866.32230077532

> <r_psp_Prime_NBShort_Lipo>
-2174.13403120767

> <r_psp_Prime_NBShort_Elec>
-53041.0655230937

> <r_psp_Prime_NBShort_SGB>
18017.0393346964

> <r_psp_Prime_NBLong_LJ>
-415.032825463802

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1012.78357219104

> <r_psp_Prime_NBLong_SGB>
-1169.61514522137

> <r_psp_Prime_Self_SGB>
-34737.4380481371

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
942

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1uKFtjSF0zKVtjSF1bY0hdYzNbQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
26.611629

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,592012-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1726

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.02284531957086

> <r_i_glide_ligand_efficiency>
-0.334285221648786

> <r_i_glide_ligand_efficiency_sa>
-0.964245433544682

> <r_i_glide_ligand_efficiency_ln>
-1.92023502935641

> <r_i_glide_gscore>
-8.02284531957086

> <r_i_glide_evdw>
-29.4053115844727

> <r_i_glide_ecoul>
1.47124743461609

> <r_i_glide_energy>
-27.9340641498566

> <r_i_glide_einternal>
7.17545032501221

> <r_i_glide_emodel>
-24.3797354427306

> <i_i_glide_confnum>
24

> <i_i_glide_posenum>
67

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
592012

> <s_rge_R1_s_m_title>
592012

> <s_rge_R1_s_m_entry_id>
17429

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.750

> <s_rge_R1_s_m_smiles>
[*]n(c1)ccc1C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
609

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
750

> <r_rge_R1_r_sd_MW>
81.1158

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
15.79

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.757

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1cc[nH]c1

> <i_rge_R1_i_sd_canvasUID>
691

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1cc[nH]c1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
55ee53be43105fd4dd84d5d02507a462fb44b4990d17b08262269f2f

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-25.4032508653545

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-1.66547426208126

> <r_psp_MMGBSA_dG_Bind_Covalent>
9.35582364975562

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.000532762832676781

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.7544916356605

> <r_psp_MMGBSA_dG_Bind_Packing>
-3.13609657847726

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
21.724601164331

> <r_psp_MMGBSA_dG_Bind_vdW>
-28.927080440305

> <r_psp_Lig_Strain_Energy>
13.4113944291132

> <r_psp_Lig_Strain_Coulomb>
-0.463314937044323

> <r_psp_Lig_Strain_Covalent>
9.35602451786907

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0414118301034883

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.613329499978761

> <r_psp_Lig_Strain_vdW>
3.94676717841316

> <r_psp_Ligand_Energy>
-14.6907925496029

> <r_psp_Ligand_Coulomb>
-33.3020324010186

> <r_psp_Ligand_Covalent>
20.5256293202724

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-0.854907234531712

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.0230451446008

> <r_psp_Ligand_vdW>
9.96356291027575

> <r_psp_Complex_Energy>
-34135.3450841488

> <r_psp_Complex_Coulomb>
-26493.8833206061

> <r_psp_Complex_Covalent>
4420.28797879144

> <r_psp_Complex_Hbond>
-550.098137846014

> <r_psp_Complex_Lipo>
-2174.13403120767

> <r_psp_Complex_Packing>
-58.9807390056862

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5195.85022434286

> <r_psp_Complex_vdW>
-4042.27871837152

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-38.8146452944202

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-1.20215932507563

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.000532762832449407

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.7130798055523

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-3.13609657847731

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
21.1112716643547

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-32.8738476187227

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.05846878605644

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.58770317908466

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-6.08016361130487

> <r_i_glide_lipo>
-5.23728751305192

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.25949390587095

> <r_i_glide_erotb>
0.723514563383224

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1823

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   321.421

> <r_qp_dipole>
     9.051

> <r_qp_SASA>
   645.898

> <r_qp_FOSA>
   330.339

> <r_qp_FISA>
    46.246

> <r_qp_PISA>
   269.314

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1113.149

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0735872

> <r_qp_ACxDN^.5/SA>
   0.0054738

> <r_qp_glob>
   0.8042106

> <r_qp_QPpolrz>
    39.682

> <r_qp_QPlogPC16>
    11.219

> <r_qp_QPlogPoct>
    17.942

> <r_qp_QPlogPw>
     8.371

> <r_qp_QPlogPo/w>
     4.978

> <r_qp_QPlogS>
    -6.566

> <r_qp_CIQPlogS>
    -5.407

> <r_qp_QPlogHERG>
    -5.984

> <r_qp_QPPCaco>
  3608.722

> <r_qp_QPlogBB>
    -0.034

> <r_qp_QPPMDCK>
  1980.537

> <r_qp_QPlogKp>
    -1.231

> <r_qp_IP(eV)>
     8.235

> <r_qp_EA(eV)>
     0.855

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.964

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    49.791

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00512469588791703

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,592012
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.3007    1.7335    0.3118 C   0  0  0  0  0  0
   -2.2429    0.8235    0.2049 C   0  0  0  0  0  0
   -0.8797    1.2324    0.1696 C   0  0  0  0  0  0
   -0.5934    2.6065    0.2567 C   0  0  0  0  0  0
   -1.6436    3.5161    0.3657 C   0  0  0  0  0  0
   -2.9670    3.0854    0.3914 C   0  0  0  0  0  0
   -0.0756    0.0424    0.0480 C   0  0  0  0  0  0
   -0.9550   -1.0493    0.0425 C   0  0  0  0  0  0
   -2.2392   -0.5485    0.1134 N   0  0  0  0  0  0
   -0.6661   -2.4614   -0.1189 C   0  0  0  0  0  0
   -1.6429   -3.2923    0.2991 N   0  0  0  0  0  0
    0.4047   -2.8515   -0.5867 O   0  0  0  0  0  0
   -1.6069   -4.7554    0.2445 C   0  0  0  0  0  0
   -2.6205   -5.4203    1.2073 C   0  0  0  0  0  0
   -2.6131   -6.9609    1.1511 C   0  0  0  0  0  0
   -2.7449   -7.4925   -0.2850 C   0  0  0  0  0  0
   -1.6576   -6.9043   -1.1988 C   0  0  0  0  0  0
   -1.6487   -5.3629   -1.1833 C   0  0  0  0  0  0
   -4.3320    1.4132    0.3353 H   0  0  0  0  0  0
    0.4270    2.9596    0.2422 H   0  0  0  0  0  0
   -1.4277    4.5725    0.4325 H   0  0  0  0  0  0
   -3.7561    3.8181    0.4773 H   0  0  0  0  0  0
   -3.0477   -1.1527    0.0941 H   0  0  0  0  0  0
   -2.5119   -2.8864    0.6125 H   0  0  0  0  0  0
   -0.6318   -5.0460    0.6442 H   0  0  0  0  0  0
   -2.4335   -5.0978    2.2327 H   0  0  0  0  0  0
   -3.6255   -5.0830    0.9479 H   0  0  0  0  0  0
   -1.6869   -7.3340    1.5910 H   0  0  0  0  0  0
   -3.4208   -7.3569    1.7678 H   0  0  0  0  0  0
   -2.6818   -8.5814   -0.2851 H   0  0  0  0  0  0
   -3.7309   -7.2431   -0.6802 H   0  0  0  0  0  0
   -0.6811   -7.2728   -0.8801 H   0  0  0  0  0  0
   -1.7970   -7.2633   -2.2192 H   0  0  0  0  0  0
   -2.5527   -5.0165   -1.6867 H   0  0  0  0  0  0
   -0.8035   -5.0090   -1.7751 H   0  0  0  0  0  0
    1.7571    1.5906   -2.1123 C   0  0  0  0  0  0
    2.1994    0.7256   -0.9527 C   0  0  0  0  0  0
    1.3839    0.0221   -0.0349 C   0  0  0  0  0  0
    2.2199   -0.7007    0.8085 C   0  0  0  0  0  0
    3.5110   -0.4937    0.4167 N   0  0  0  0  0  0
    3.5074    0.3523   -0.6571 C   0  0  0  0  0  0
    4.3292   -0.9101    0.8379 H   0  0  0  0  0  0
    0.7704    1.3074   -2.4792 H   0  0  0  0  0  0
    2.4311    1.4928   -2.9637 H   0  0  0  0  0  0
    1.7245    2.6466   -1.8449 H   0  0  0  0  0  0
    2.0015   -1.3566    1.6383 H   0  0  0  0  0  0
    4.4407    0.6228   -1.1281 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 41  2  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 41 47  1  0  0  0
M  END
> <s_m_entry_id>
7756

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34124.2690341624

> <r_psp_Prime_Solv_GB>
-5185.80319394601

> <r_psp_Prime_Coulomb>
-26474.5194860927

> <r_psp_Prime_vdW>
-4062.2849467822

> <r_psp_Prime_Covalent>
4418.43424166927

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.67245740171

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.170657621441

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.761995345902

> <r_psp_Prime_Bond_SGB>
49973.7264681025

> <r_psp_Prime_Angle_Covalent>
2226.50438177738

> <r_psp_Prime_Angle_SGB>
-21653.8406774579

> <r_psp_Prime_Torsion_Covalent>
1723.16786454599

> <r_psp_Prime_NB14_LJ>
4236.32739605323

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25564.0077925707

> <r_psp_Prime_NB14_SGB>
-15626.1799497364

> <r_psp_Prime_NBShort_LJ>
-7883.62251474174

> <r_psp_Prime_NBShort_Lipo>
-2173.67245740171

> <r_psp_Prime_NBShort_Elec>
-53057.1373531966

> <r_psp_Prime_NBShort_SGB>
18026.0641053481

> <r_psp_Prime_NBLong_LJ>
-414.989828093685

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.6100745332

> <r_psp_Prime_NBLong_SGB>
-1161.44164559293

> <r_psp_Prime_Self_SGB>
-34744.1314946094

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
680

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKGMzW0NIM10pW2NIXVtuSF1bY0hdMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
31.822379

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,592012-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1724

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-7.9258365996884

> <r_i_glide_ligand_efficiency>
-0.330243191653683

> <r_i_glide_ligand_efficiency_sa>
-0.952586201509821

> <r_i_glide_ligand_efficiency_ln>
-1.89701639124845

> <r_i_glide_gscore>
-7.9258365996884

> <r_i_glide_evdw>
-40.727180480957

> <r_i_glide_ecoul>
-0.509003102779388

> <r_i_glide_energy>
-41.2361835837364

> <r_i_glide_einternal>
1.22184419631958

> <r_i_glide_emodel>
-59.8462183777017

> <i_i_glide_confnum>
23

> <i_i_glide_posenum>
123

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
592012

> <s_rge_R1_s_m_title>
592012

> <s_rge_R1_s_m_entry_id>
17427

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.750

> <s_rge_R1_s_m_smiles>
[*]c1c(C)c[nH]c1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
609

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
750

> <r_rge_R1_r_sd_MW>
81.1158

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
15.79

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.757

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1cc[nH]c1

> <i_rge_R1_i_sd_canvasUID>
691

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1cc[nH]c1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
fabd7def1bb6abdcde74727d2027d4fca1442aed2c97380c6346573e

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-34.0168718465939

> <r_psp_MMGBSA_dG_Bind_Coulomb>
0.342524963256437

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.6151365359774

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.073052538259617

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.5780435927795

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
32.3621151375273

> <r_psp_MMGBSA_dG_Bind_vdW>
-48.6855523522245

> <r_psp_Lig_Strain_Energy>
4.93529938331163

> <r_psp_Lig_Strain_Coulomb>
-2.13073395073215

> <r_psp_Lig_Strain_Covalent>
3.61533740409011

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0391635751562718

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
1.09330597433733

> <r_psp_Lig_Strain_vdW>
2.39655353077262

> <r_psp_Ligand_Energy>
4.99887841801943

> <r_psp_Ligand_Coulomb>
-15.9461971129839

> <r_psp_Ligand_Covalent>
24.4125793118852

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.56978147145352

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.6135287209429

> <r_psp_Ligand_vdW>
9.71580641151453

> <r_psp_Complex_Energy>
-34124.2690341624

> <r_psp_Complex_Coulomb>
-26474.5194860927

> <r_psp_Complex_Covalent>
4418.43424166927

> <r_psp_Complex_Hbond>
-550.170657621441

> <r_psp_Complex_Lipo>
-2173.67245740171

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5185.80319394601

> <r_psp_Complex_vdW>
-4062.2849467822

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-38.9521712298592

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
2.47325891394939

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0730525382593896

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.5388800176183

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
31.2688091631917

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-51.0821058830015

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.41736966027474

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.12605449041212

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.14179836542723

> <r_i_glide_lipo>
-4.26024068162852

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.27640099197834

> <r_i_glide_erotb>
0.723514563383224

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1936

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   321.421

> <r_qp_dipole>
     4.442

> <r_qp_SASA>
   630.399

> <r_qp_FOSA>
   308.499

> <r_qp_FISA>
    78.456

> <r_qp_PISA>
   243.445

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1095.208

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0180192

> <r_qp_ACxDN^.5/SA>
   0.0082426

> <r_qp_glob>
   0.8151053

> <r_qp_QPpolrz>
    38.717

> <r_qp_QPlogPC16>
    11.316

> <r_qp_QPlogPoct>
    18.723

> <r_qp_QPlogPw>
    10.334

> <r_qp_QPlogPo/w>
     4.187

> <r_qp_QPlogS>
    -5.886

> <r_qp_CIQPlogS>
    -5.096

> <r_qp_QPlogHERG>
    -5.685

> <r_qp_QPPCaco>
  1786.080

> <r_qp_QPlogBB>
    -0.344

> <r_qp_QPPMDCK>
   926.030

> <r_qp_QPlogKp>
    -1.916

> <r_qp_IP(eV)>
     7.952

> <r_qp_EA(eV)>
     0.227

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.713

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    61.783

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00507258721491749

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,592012
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.3312    1.5583    0.4557 C   0  0  0  0  0  0
   -2.2979    0.6191    0.3652 C   0  0  0  0  0  0
   -0.9290    0.9922    0.2602 C   0  0  0  0  0  0
   -0.6096    2.3613    0.2476 C   0  0  0  0  0  0
   -1.6352    3.3008    0.3366 C   0  0  0  0  0  0
   -2.9657    2.9043    0.4379 C   0  0  0  0  0  0
   -0.1453   -0.2158    0.1905 C   0  0  0  0  0  0
   -1.0533   -1.2818    0.2426 C   0  0  0  0  0  0
   -2.3230   -0.7543    0.3620 N   0  0  0  0  0  0
   -0.7854   -2.7051    0.2832 C   0  0  0  0  0  0
   -1.8287   -3.4893   -0.0572 N   0  0  0  0  0  0
    0.3143   -3.1453    0.6203 O   0  0  0  0  0  0
   -1.8194   -4.9528   -0.1066 C   0  0  0  0  0  0
   -3.2394   -5.5666   -0.0484 C   0  0  0  0  0  0
   -3.2531   -7.1062   -0.1224 C   0  0  0  0  0  0
   -2.4454   -7.6378   -1.3173 C   0  0  0  0  0  0
   -1.0041   -7.1042   -1.2959 C   0  0  0  0  0  0
   -0.9496   -5.5648   -1.2377 C   0  0  0  0  0  0
   -4.3673    1.2641    0.5369 H   0  0  0  0  0  0
    0.4177    2.6866    0.1725 H   0  0  0  0  0  0
   -1.3941    4.3537    0.3278 H   0  0  0  0  0  0
   -3.7348    3.6597    0.5059 H   0  0  0  0  0  0
   -3.1391   -1.3433    0.4420 H   0  0  0  0  0  0
   -2.6596   -3.0438   -0.4168 H   0  0  0  0  0  0
   -1.3510   -5.2835    0.8242 H   0  0  0  0  0  0
   -3.7520   -5.2455    0.8596 H   0  0  0  0  0  0
   -3.8211   -5.1881   -0.8906 H   0  0  0  0  0  0
   -2.8428   -7.5161    0.8019 H   0  0  0  0  0  0
   -4.2815   -7.4646   -0.1815 H   0  0  0  0  0  0
   -2.4386   -8.7284   -1.3057 H   0  0  0  0  0  0
   -2.9321   -7.3449   -2.2489 H   0  0  0  0  0  0
   -0.4805   -7.5152   -0.4314 H   0  0  0  0  0  0
   -0.4635   -7.4607   -2.1736 H   0  0  0  0  0  0
   -1.2987   -5.1798   -2.1971 H   0  0  0  0  0  0
    0.0898   -5.2517   -1.1326 H   0  0  0  0  0  0
    1.3736   -0.2456    0.0756 C   0  0  0  0  0  0
    2.0670    0.2007    1.3497 C   0  0  0  0  0  0
    3.3524    0.7601    1.4581 C   0  0  0  0  0  0
    3.6266    1.0316    2.7892 C   0  0  0  0  0  0
    2.5365    0.6438    3.5165 N   0  0  0  0  0  0
    1.5942    0.1382    2.6611 C   0  0  0  0  0  0
    2.4423    0.7157    4.5196 H   0  0  0  0  0  0
    1.7379   -1.2321   -0.2066 H   0  0  0  0  0  0
    1.6784    0.3974   -0.7508 H   0  0  0  0  0  0
    4.0210    0.9514    0.6317 H   0  0  0  0  0  0
    4.4908    1.4585    3.2765 H   0  0  0  0  0  0
    0.6562   -0.2260    3.0535 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 41  2  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 45  1  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 41 47  1  0  0  0
M  END
> <s_m_entry_id>
7779

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34122.3258025132

> <r_psp_Prime_Solv_GB>
-5185.86785824632

> <r_psp_Prime_Coulomb>
-26474.9147473732

> <r_psp_Prime_vdW>
-4063.29061973441

> <r_psp_Prime_Covalent>
4422.08812916599

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.98910094692

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.099071390801

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.391905747507

> <r_psp_Prime_Bond_SGB>
49968.4924157525

> <r_psp_Prime_Angle_Covalent>
2227.72336142834

> <r_psp_Prime_Angle_SGB>
-21647.3122923326

> <r_psp_Prime_Torsion_Covalent>
1725.97286199014

> <r_psp_Prime_NB14_LJ>
4235.92352000143

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25566.3324996714

> <r_psp_Prime_NB14_SGB>
-15625.2681274417

> <r_psp_Prime_NBShort_LJ>
-7884.28976511669

> <r_psp_Prime_NBShort_Lipo>
-2173.98910094692

> <r_psp_Prime_NBShort_Elec>
-53057.5650445846

> <r_psp_Prime_NBShort_SGB>
18021.1831630645

> <r_psp_Prime_NBLong_LJ>
-414.924374619146

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.3177975401

> <r_psp_Prime_NBLong_SGB>
-1160.24278898196

> <r_psp_Prime_Self_SGB>
-34742.720228307

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
703

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbbkhdW2NIXVtjSF1jMVtDSDJdYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
38.478392

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,592012-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1723

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.79597699311423

> <r_i_glide_ligand_efficiency>
-0.36649904137976

> <r_i_glide_ligand_efficiency_sa>
-1.05716616877616

> <r_i_glide_ligand_efficiency_ln>
-2.10528091553615

> <r_i_glide_gscore>
-8.79597699311423

> <r_i_glide_evdw>
-43.6379280090332

> <r_i_glide_ecoul>
1.24671697616577

> <r_i_glide_energy>
-42.3912110328674

> <r_i_glide_einternal>
2.49512195587158

> <r_i_glide_emodel>
-64.4815883880408

> <i_i_glide_confnum>
33

> <i_i_glide_posenum>
364

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
592012

> <s_rge_R1_s_m_title>
592012

> <s_rge_R1_s_m_entry_id>
17426

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.750

> <s_rge_R1_s_m_smiles>
[*]Cc1cc[nH]c1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
609

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
750

> <r_rge_R1_r_sd_MW>
81.1158

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
15.79

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.757

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1cc[nH]c1

> <i_rge_R1_i_sd_canvasUID>
691

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1cc[nH]c1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
98c105d53955c66557a79664e0d3d47976d6ac1127d4c1b47b96d7de

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-41.2673099533713

> <r_psp_MMGBSA_dG_Bind_Coulomb>
0.00419204680656549

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.3220937072856

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00146630762037603

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.2674913277274

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.164927276699

> <r_psp_MMGBSA_dG_Bind_vdW>
-50.4895653487292

> <r_psp_Lig_Strain_Energy>
3.15949595061761

> <r_psp_Lig_Strain_Coulomb>
-1.09012979784731

> <r_psp_Lig_Strain_Covalent>
2.32229457539819

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.153667652831115

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.359355262459573

> <r_psp_Lig_Strain_vdW>
1.41430825777603

> <r_psp_Ligand_Energy>
14.1925481740071

> <r_psp_Ligand_Coulomb>
-16.0031254769602

> <r_psp_Ligand_Covalent>
29.3595096372919

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.1969772817099

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-7.48100516042761

> <r_psp_Ligand_vdW>
10.514146455813

> <r_psp_Complex_Energy>
-34122.3258025132

> <r_psp_Complex_Coulomb>
-26474.9147473732

> <r_psp_Complex_Covalent>
4422.08812916599

> <r_psp_Complex_Hbond>
-550.099071390801

> <r_psp_Complex_Lipo>
-2173.98910094692

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5185.86785824632

> <r_psp_Complex_vdW>
-4063.29061973441

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-44.4268059039387

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
1.09432184461548

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00146630762014865

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.4211589805532

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
27.805572014242

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-51.9038736065099

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.71947124805714

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.57920687208571

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.8771609053047

> <r_i_glide_lipo>
-5.5579291970534

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.14755214626306

> <r_i_glide_erotb>
0.904393204229029

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
568

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   321.421

> <r_qp_dipole>
     5.911

> <r_qp_SASA>
   630.833

> <r_qp_FOSA>
   269.462

> <r_qp_FISA>
    79.296

> <r_qp_PISA>
   282.075

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1096.726

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0318545

> <r_qp_ACxDN^.5/SA>
   0.0082370

> <r_qp_glob>
   0.8152980

> <r_qp_QPpolrz>
    37.862

> <r_qp_QPlogPC16>
    11.609

> <r_qp_QPlogPoct>
    18.614

> <r_qp_QPlogPw>
    10.162

> <r_qp_QPlogPo/w>
     4.236

> <r_qp_QPlogS>
    -5.568

> <r_qp_CIQPlogS>
    -5.096

> <r_qp_QPlogHERG>
    -5.866

> <r_qp_QPPCaco>
  1753.621

> <r_qp_QPlogBB>
    -0.473

> <r_qp_QPPMDCK>
   907.853

> <r_qp_QPlogKp>
    -1.603

> <r_qp_IP(eV)>
     8.265

> <r_qp_EA(eV)>
     0.284

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.632

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    62.638

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0216673756403284

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,592012
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.2901    1.7216    0.2455 C   0  0  0  0  0  0
   -2.2342    0.8072    0.1594 C   0  0  0  0  0  0
   -0.8690    1.2105    0.1461 C   0  0  0  0  0  0
   -0.5791    2.5838    0.2355 C   0  0  0  0  0  0
   -1.6274    3.4978    0.3243 C   0  0  0  0  0  0
   -2.9526    3.0724    0.3274 C   0  0  0  0  0  0
   -0.0669    0.0174    0.0408 C   0  0  0  0  0  0
   -0.9512   -1.0711    0.0234 C   0  0  0  0  0  0
   -2.2344   -0.5649    0.0717 N   0  0  0  0  0  0
   -0.6674   -2.4850   -0.1301 C   0  0  0  0  0  0
   -1.6514   -3.3097    0.2837 N   0  0  0  0  0  0
    0.4066   -2.8818   -0.5841 O   0  0  0  0  0  0
   -1.6177   -4.7733    0.2431 C   0  0  0  0  0  0
   -2.6444   -5.4274    1.1993 C   0  0  0  0  0  0
   -2.6346   -6.9684    1.1591 C   0  0  0  0  0  0
   -2.7503   -7.5142   -0.2733 C   0  0  0  0  0  0
   -1.6522   -6.9356   -1.1798 C   0  0  0  0  0  0
   -1.6435   -5.3940   -1.1795 C   0  0  0  0  0  0
   -4.3229    1.4051    0.2515 H   0  0  0  0  0  0
    0.4426    2.9329    0.2391 H   0  0  0  0  0  0
   -1.4081    4.5534    0.3923 H   0  0  0  0  0  0
   -3.7400    3.8086    0.3971 H   0  0  0  0  0  0
   -3.0449   -1.1659    0.0404 H   0  0  0  0  0  0
   -2.5255   -2.8993    0.5767 H   0  0  0  0  0  0
   -0.6483   -5.0612    0.6583 H   0  0  0  0  0  0
   -2.4726   -5.0930    2.2236 H   0  0  0  0  0  0
   -3.6458   -5.0938    0.9222 H   0  0  0  0  0  0
   -1.7121   -7.3353    1.6120 H   0  0  0  0  0  0
   -3.4481   -7.3595    1.7715 H   0  0  0  0  0  0
   -2.6879   -8.6031   -0.2626 H   0  0  0  0  0  0
   -3.7316   -7.2681   -0.6817 H   0  0  0  0  0  0
   -0.6796   -7.3004   -0.8458 H   0  0  0  0  0  0
   -1.7792   -7.3052   -2.1980 H   0  0  0  0  0  0
   -2.5416   -5.0520   -1.6962 H   0  0  0  0  0  0
   -0.7919   -5.0453   -1.7649 H   0  0  0  0  0  0
    1.9465    1.6403   -1.9851 C   0  0  0  0  0  0
    2.2847    0.7046   -0.8464 C   0  0  0  0  0  0
    3.5693    0.2623   -0.4873 C   0  0  0  0  0  0
    3.4655   -0.6351    0.5584 C   0  0  0  0  0  0
    2.1346   -0.7842    0.8253 N   0  0  0  0  0  0
    1.3946    0.0002   -0.0256 C   0  0  0  0  0  0
    1.7487   -1.3952    1.5306 H   0  0  0  0  0  0
    2.6622    1.5484   -2.8024 H   0  0  0  0  0  0
    1.9500    2.6835   -1.6697 H   0  0  0  0  0  0
    0.9695    1.4223   -2.4170 H   0  0  0  0  0  0
    4.4922    0.5786   -0.9508 H   0  0  0  0  0  0
    4.2064   -1.1870    1.1175 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 41  2  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 46  1  0  0  0
 39 40  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
M  END
> <s_m_entry_id>
7873

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34124.3742391749

> <r_psp_Prime_Solv_GB>
-5191.1906660844

> <r_psp_Prime_Coulomb>
-26468.2017595363

> <r_psp_Prime_vdW>
-4060.42345134078

> <r_psp_Prime_Covalent>
4415.93011583986

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2174.09956017296

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.136383892823

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.993306351383

> <r_psp_Prime_Bond_SGB>
49974.9458260943

> <r_psp_Prime_Angle_Covalent>
2226.22408691535

> <r_psp_Prime_Angle_SGB>
-21651.6115149635

> <r_psp_Prime_Torsion_Covalent>
1721.71272257313

> <r_psp_Prime_NB14_LJ>
4236.51073790695

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25577.0599589924

> <r_psp_Prime_NB14_SGB>
-15630.8964340686

> <r_psp_Prime_NBShort_LJ>
-7882.03419555467

> <r_psp_Prime_NBShort_Lipo>
-2174.09956017296

> <r_psp_Prime_NBShort_Elec>
-53065.1694213005

> <r_psp_Prime_NBShort_SGB>
18027.249787767

> <r_psp_Prime_NBLong_LJ>
-414.899993693054

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.90770277192

> <r_psp_Prime_NBLong_SGB>
-1165.11403622046

> <r_psp_Prime_Self_SGB>
-34745.7642946931

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
797

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11jMVtjSF1bY0hdW25IXWMxLWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
31.491212

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,592012-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1727

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.12226974534737

> <r_i_glide_ligand_efficiency>
-0.33842790605614

> <r_i_glide_ligand_efficiency_sa>
-0.976195003144875

> <r_i_glide_ligand_efficiency_ln>
-1.94403185673435

> <r_i_glide_gscore>
-8.12226974534737

> <r_i_glide_evdw>
-40.4918746948242

> <r_i_glide_ecoul>
-0.58612984418869

> <r_i_glide_energy>
-41.0780045390129

> <r_i_glide_einternal>
1.18015718460083

> <r_i_glide_emodel>
-60.0026766576198

> <i_i_glide_confnum>
30

> <i_i_glide_posenum>
247

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
592012

> <s_rge_R1_s_m_title>
592012

> <s_rge_R1_s_m_entry_id>
17430

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.750

> <s_rge_R1_s_m_smiles>
[*]c1c(C)cc[nH]1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
609

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
750

> <r_rge_R1_r_sd_MW>
81.1158

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
15.79

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.757

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1cc[nH]c1

> <i_rge_R1_i_sd_canvasUID>
691

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1cc[nH]c1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
c35065e8da91d2f1fc67715cc6d86bfa0eaef1f6b74b177ac17e1c9d

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-41.7497912025792

> <r_psp_MMGBSA_dG_Bind_Coulomb>
3.94949747249848

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.16617363651858

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0387788096420536

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.132348574009

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
23.2707813363331

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.9651162641876

> <r_psp_Lig_Strain_Energy>
3.2999253634204

> <r_psp_Lig_Strain_Coulomb>
1.00466772517317

> <r_psp_Lig_Strain_Covalent>
1.16637450463121

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.037690428519237

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.657455282309471

> <r_psp_Lig_Strain_vdW>
1.74864798740625

> <r_psp_Ligand_Energy>
12.6265927614793

> <r_psp_Ligand_Coulomb>
-13.2354430657516

> <r_psp_Ligand_Covalent>
24.3574163819356

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.44257926146731

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-7.90966705813955

> <r_psp_Ligand_vdW>
10.8568657649023

> <r_psp_Complex_Energy>
-34124.3742391749

> <r_psp_Complex_Coulomb>
-26468.2017595363

> <r_psp_Complex_Covalent>
4415.93011583986

> <r_psp_Complex_Hbond>
-550.136383892823

> <r_psp_Complex_Lipo>
-2174.09956017296

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5191.1906660844

> <r_psp_Complex_vdW>
-4060.42345134078

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-45.0497165659472

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
2.94482974728453

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0387788096418262

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.1700390025235

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
23.9282366186444

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.7137642515986

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.7395746334408

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.6093619501612

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.99264080786205

> <r_i_glide_lipo>
-4.36391647381063

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.36935462355044

> <r_i_glide_erotb>
0.723514563383224

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1708

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   321.421

> <r_qp_dipole>
     8.151

> <r_qp_SASA>
   635.245

> <r_qp_FOSA>
   310.823

> <r_qp_FISA>
    64.933

> <r_qp_PISA>
   259.489

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1097.071

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0605617

> <r_qp_ACxDN^.5/SA>
   0.0068165

> <r_qp_glob>
   0.8098043

> <r_qp_QPpolrz>
    38.945

> <r_qp_QPlogPC16>
    11.350

> <r_qp_QPlogPoct>
    19.055

> <r_qp_QPlogPw>
     9.870

> <r_qp_QPlogPo/w>
     4.492

> <r_qp_QPlogS>
    -6.097

> <r_qp_CIQPlogS>
    -5.261

> <r_qp_QPlogHERG>
    -5.847

> <r_qp_QPPCaco>
  2399.605

> <r_qp_QPlogBB>
    -0.217

> <r_qp_QPPMDCK>
  1274.196

> <r_qp_QPlogKp>
    -1.610

> <r_qp_IP(eV)>
     8.011

> <r_qp_EA(eV)>
     0.513

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.790

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    59.910

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00630822965268978

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,592012
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.3214   -1.7152    0.0833 C   0  0  0  0  0  0
   -2.2630   -0.8024    0.0146 C   0  0  0  0  0  0
   -0.8980   -1.2086    0.0099 C   0  0  0  0  0  0
   -0.6119   -2.5839    0.0842 C   0  0  0  0  0  0
   -1.6632   -3.4962    0.1535 C   0  0  0  0  0  0
   -2.9874   -3.0677    0.1519 C   0  0  0  0  0  0
   -0.0918   -0.0154   -0.0742 C   0  0  0  0  0  0
   -0.9755    1.0722   -0.1006 C   0  0  0  0  0  0
   -2.2601    0.5701   -0.0639 N   0  0  0  0  0  0
   -0.6931    2.4833   -0.2596 C   0  0  0  0  0  0
   -1.6223    3.3070    0.2662 N   0  0  0  0  0  0
    0.3306    2.8772   -0.8199 O   0  0  0  0  0  0
   -1.5830    4.7707    0.2357 C   0  0  0  0  0  0
   -1.7945    5.4023   -1.1663 C   0  0  0  0  0  0
   -1.7982    6.9439   -1.1560 C   0  0  0  0  0  0
   -2.7624    7.5184   -0.1056 C   0  0  0  0  0  0
   -2.4533    6.9642    1.2941 C   0  0  0  0  0  0
   -2.4662    5.4232    1.3265 C   0  0  0  0  0  0
   -4.3536   -1.3970    0.0839 H   0  0  0  0  0  0
    0.4085   -2.9372    0.0909 H   0  0  0  0  0  0
   -1.4475   -4.5532    0.2100 H   0  0  0  0  0  0
   -3.7771   -3.8027    0.2068 H   0  0  0  0  0  0
   -3.0684    1.1740   -0.1020 H   0  0  0  0  0  0
   -2.4556    2.8970    0.6610 H   0  0  0  0  0  0
   -0.5650    5.0509    0.5191 H   0  0  0  0  0  0
   -1.0290    5.0545   -1.8612 H   0  0  0  0  0  0
   -2.7547    5.0667   -1.5616 H   0  0  0  0  0  0
   -0.7884    7.3045   -0.9538 H   0  0  0  0  0  0
   -2.0608    7.3200   -2.1456 H   0  0  0  0  0  0
   -2.6982    8.6072   -0.0969 H   0  0  0  0  0  0
   -3.7905    7.2749   -0.3783 H   0  0  0  0  0  0
   -1.4750    7.3239    1.6167 H   0  0  0  0  0  0
   -3.1716    7.3561    2.0151 H   0  0  0  0  0  0
   -3.4978    5.0957    1.1873 H   0  0  0  0  0  0
   -2.1566    5.0822    2.3156 H   0  0  0  0  0  0
    4.8887    1.1506    0.5701 C   0  0  0  0  0  0
    3.6019    0.4684    0.1727 C   0  0  0  0  0  0
    2.2931    0.8553    0.5028 C   0  0  0  0  0  0
    1.3697    0.0145   -0.1099 C   0  0  0  0  0  0
    2.1106   -0.8739   -0.8450 N   0  0  0  0  0  0
    3.4445   -0.5996   -0.7006 C   0  0  0  0  0  0
    1.7277   -1.6088   -1.4222 H   0  0  0  0  0  0
    4.7406    2.2166    0.7456 H   0  0  0  0  0  0
    5.6418    1.0769   -0.2148 H   0  0  0  0  0  0
    5.3144    0.7218    1.4772 H   0  0  0  0  0  0
    2.0394    1.6858    1.1452 H   0  0  0  0  0  0
    4.1750   -1.1921   -1.2313 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 41  2  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 46  1  0  0  0
 39 40  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 41 47  1  0  0  0
M  END
> <s_m_entry_id>
7897

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34133.5312052772

> <r_psp_Prime_Solv_GB>
-5186.41366271547

> <r_psp_Prime_Coulomb>
-26480.6709809645

> <r_psp_Prime_vdW>
-4064.43952489215

> <r_psp_Prime_Covalent>
4418.3352497798

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.98849921412

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.101253283144

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.690739864047

> <r_psp_Prime_Bond_SGB>
49965.5420381455

> <r_psp_Prime_Angle_Covalent>
2225.26420805169

> <r_psp_Prime_Angle_SGB>
-21649.825132179

> <r_psp_Prime_Torsion_Covalent>
1725.38030186406

> <r_psp_Prime_NB14_LJ>
4236.1966834784

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25547.5192526478

> <r_psp_Prime_NB14_SGB>
-15619.4645065398

> <r_psp_Prime_NBShort_LJ>
-7885.68682401603

> <r_psp_Prime_NBShort_Lipo>
-2173.98849921412

> <r_psp_Prime_NBShort_Elec>
-53044.5375105691

> <r_psp_Prime_NBShort_SGB>
18017.3887359708

> <r_psp_Prime_NBLong_LJ>
-414.94938435453

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.34727695672

> <r_psp_Prime_NBLong_SGB>
-1161.16964601166

> <r_psp_Prime_Self_SGB>
-34738.8851521013

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
821

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKFtuSF1bY0hdMylbY0hdYzNbQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
31.019045

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,592012-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1725

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.78174829955368

> <r_i_glide_ligand_efficiency>
-0.36590617914807

> <r_i_glide_ligand_efficiency_sa>
-1.05545605818016

> <r_i_glide_ligand_efficiency_ln>
-2.1018753362549

> <r_i_glide_gscore>
-8.78174829955368

> <r_i_glide_evdw>
-40.6864967346191

> <r_i_glide_ecoul>
-0.900523245334625

> <r_i_glide_energy>
-41.5870199799538

> <r_i_glide_einternal>
1.0899293422699

> <r_i_glide_emodel>
-60.5255072963717

> <i_i_glide_confnum>
37

> <i_i_glide_posenum>
256

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
592012

> <s_rge_R1_s_m_title>
592012

> <s_rge_R1_s_m_entry_id>
17428

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.750

> <s_rge_R1_s_m_smiles>
[*]c1cc(C)c[nH]1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
609

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
750

> <r_rge_R1_r_sd_MW>
81.1158

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
15.79

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.757

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1cc[nH]c1

> <i_rge_R1_i_sd_canvasUID>
691

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1cc[nH]c1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
fc997acc061275a818481faed29aa45ccd66d98d6df886c8731f8c41

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-44.5381405008084

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.90747814438146

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.74922227254501

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00364819996275401

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.2952554980984

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
31.1670183492624

> <r_psp_MMGBSA_dG_Bind_vdW>
-51.2479992800781

> <r_psp_Lig_Strain_Energy>
4.61664969529734

> <r_psp_Lig_Strain_Coulomb>
0.240292038011425

> <r_psp_Lig_Strain_Covalent>
3.74942314065766

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.102727033529175

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.375101660651708

> <r_psp_Lig_Strain_vdW>
0.899309143750784

> <r_psp_Ligand_Energy>
6.25797595743795

> <r_psp_Ligand_Coulomb>
-15.8476888771385

> <r_psp_Ligand_Covalent>
24.1795016858463

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.1686113785379

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.0289007021454

> <r_psp_Ligand_vdW>
10.1236752294134

> <r_psp_Complex_Energy>
-34133.5312052772

> <r_psp_Complex_Coulomb>
-26480.6709809645

> <r_psp_Complex_Covalent>
4418.3352497798

> <r_psp_Complex_Hbond>
-550.101253283144

> <r_psp_Complex_Lipo>
-2173.98849921412

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5186.41366271547

> <r_psp_Complex_vdW>
-4064.43952489215

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.1547901960585

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.14777018243331

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00364819996252663

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.3979825316228

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
31.5421200099154

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-52.1473084238332

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.85575585420035

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.78363378130052

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.6600207439403

> <r_i_glide_lipo>
-5.2248612404659

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.11099829893985

> <r_i_glide_erotb>
0.723514563383224

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
591

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   321.421

> <r_qp_dipole>
     6.676

> <r_qp_SASA>
   643.446

> <r_qp_FOSA>
   329.560

> <r_qp_FISA>
    61.091

> <r_qp_PISA>
   252.795

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1106.279

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0402835

> <r_qp_ACxDN^.5/SA>
   0.0067296

> <r_qp_glob>
   0.8039506

> <r_qp_QPpolrz>
    39.249

> <r_qp_QPlogPC16>
    11.367

> <r_qp_QPlogPoct>
    18.832

> <r_qp_QPlogPw>
     9.818

> <r_qp_QPlogPo/w>
     4.567

> <r_qp_QPlogS>
    -6.244

> <r_qp_CIQPlogS>
    -5.261

> <r_qp_QPlogHERG>
    -5.910

> <r_qp_QPPCaco>
  2609.592

> <r_qp_QPlogBB>
    -0.187

> <r_qp_QPPMDCK>
  1395.134

> <r_qp_QPlogKp>
    -1.563

> <r_qp_IP(eV)>
     7.961

> <r_qp_EA(eV)>
     0.511

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.813

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    59.358

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00501663998009428

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,592196
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.3181   -1.6982    0.0355 C   0  0  0  0  0  0
   -2.2558   -0.7894   -0.0258 C   0  0  0  0  0  0
   -0.8903   -1.1968   -0.0193 C   0  0  0  0  0  0
   -0.6137   -2.5745    0.0692 C   0  0  0  0  0  0
   -1.6684   -3.4832    0.1325 C   0  0  0  0  0  0
   -2.9905   -3.0509    0.1137 C   0  0  0  0  0  0
   -0.0769   -0.0027   -0.0953 C   0  0  0  0  0  0
   -0.9691    1.0829   -0.1363 C   0  0  0  0  0  0
   -2.2526    0.5815   -0.1038 N   0  0  0  0  0  0
   -0.7026    2.4932   -0.3237 C   0  0  0  0  0  0
   -1.5976    3.3164    0.2586 N   0  0  0  0  0  0
    0.2768    2.8856   -0.9598 O   0  0  0  0  0  0
   -1.5680    4.7797    0.2128 C   0  0  0  0  0  0
   -1.8832    5.3979   -1.1756 C   0  0  0  0  0  0
   -1.8916    6.9393   -1.1783 C   0  0  0  0  0  0
   -2.7794    7.5207   -0.0662 C   0  0  0  0  0  0
   -2.3711    6.9781    1.3129 C   0  0  0  0  0  0
   -2.3747    5.4373    1.3584 C   0  0  0  0  0  0
   -4.3490   -1.3757    0.0258 H   0  0  0  0  0  0
    0.4022   -2.9378    0.0977 H   0  0  0  0  0  0
   -1.4568   -4.5404    0.2001 H   0  0  0  0  0  0
   -3.7833   -3.7829    0.1646 H   0  0  0  0  0  0
   -3.0605    1.1851   -0.1521 H   0  0  0  0  0  0
   -2.3996    2.9057    0.7134 H   0  0  0  0  0  0
   -0.5334    5.0672    0.4196 H   0  0  0  0  0  0
   -1.1691    5.0464   -1.9214 H   0  0  0  0  0  0
   -2.8683    5.0560   -1.4973 H   0  0  0  0  0  0
   -0.8710    7.3048   -1.0532 H   0  0  0  0  0  0
   -2.2259    7.3058   -2.1497 H   0  0  0  0  0  0
   -2.7158    8.6095   -0.0708 H   0  0  0  0  0  0
   -3.8239    7.2745   -0.2636 H   0  0  0  0  0  0
   -1.3741    7.3437    1.5641 H   0  0  0  0  0  0
   -3.0392    7.3725    2.0795 H   0  0  0  0  0  0
   -3.4120    5.1040    1.2956 H   0  0  0  0  0  0
   -1.9941    5.1055    2.3257 H   0  0  0  0  0  0
    4.0404    2.1940    1.3299 C   0  0  0  0  0  0
    3.3932    1.0527    0.5700 C   0  0  0  0  0  0
    4.1440    0.0782   -0.0939 C   0  0  0  0  0  0
    3.5437   -0.9344   -0.7722 N   0  0  0  0  0  0
    2.1845   -0.9600   -0.7794 C   0  0  0  0  0  0
    1.4231    0.0166   -0.1226 C   0  0  0  0  0  0
    2.0344    1.0229    0.5639 N   0  0  0  0  0  0
    5.1283    2.1519    1.2667 H   0  0  0  0  0  0
    3.7608    2.1573    2.3834 H   0  0  0  0  0  0
    3.7166    3.1529    0.9236 H   0  0  0  0  0  0
    5.2240    0.0949   -0.0932 H   0  0  0  0  0  0
    1.7230   -1.7610   -1.3371 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 42  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 38 46  1  0  0  0
 39 40  2  0  0  0
 40 41  1  0  0  0
 40 47  1  0  0  0
 41 42  2  0  0  0
M  END
> <s_m_entry_id>
7626

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34110.9563660713

> <r_psp_Prime_Solv_GB>
-5190.68931147975

> <r_psp_Prime_Coulomb>
-26474.8454786257

> <r_psp_Prime_vdW>
-4043.71084120712

> <r_psp_Prime_Covalent>
4421.49268274952

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.83106502232

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.119818498361

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.939907039317

> <r_psp_Prime_Bond_SGB>
49966.5037256607

> <r_psp_Prime_Angle_Covalent>
2226.19636714227

> <r_psp_Prime_Angle_SGB>
-21652.5729521204

> <r_psp_Prime_Torsion_Covalent>
1726.35640856793

> <r_psp_Prime_NB14_LJ>
4249.76622102865

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25565.2375252446

> <r_psp_Prime_NB14_SGB>
-15623.3263679212

> <r_psp_Prime_NBShort_LJ>
-7878.70432011875

> <r_psp_Prime_NBShort_Lipo>
-2176.83106502232

> <r_psp_Prime_NBShort_Elec>
-53056.8076793687

> <r_psp_Prime_NBShort_SGB>
18023.8166003511

> <r_psp_Prime_NBLong_LJ>
-414.772742117017

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.72467549843

> <r_psp_Prime_NBLong_SGB>
-1167.26688689175

> <r_psp_Prime_Self_SGB>
-34737.8434305582

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
550

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11jMVtjSF1uW2NIXWMobjEpLWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
46.619312

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,592196-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1159

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.68825414778647

> <r_i_glide_ligand_efficiency>
-0.347530165911459

> <r_i_glide_ligand_efficiency_sa>
-1.01618436859884

> <r_i_glide_ligand_efficiency_ln>
-2.05937659899196

> <r_i_glide_gscore>
-8.68825414778647

> <r_i_glide_evdw>
-40.4103088378906

> <r_i_glide_ecoul>
-0.434974163770676

> <r_i_glide_energy>
-40.8452830016613

> <r_i_glide_einternal>
3.37365865707397

> <r_i_glide_emodel>
-58.3783668863343

> <i_i_glide_confnum>
39

> <i_i_glide_posenum>
391

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
592196

> <s_rge_R1_s_m_title>
592196

> <s_rge_R1_s_m_entry_id>
16922

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.497

> <s_rge_R1_s_m_smiles>
[*]c1cncc(n1)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
383

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
497

> <r_rge_R1_r_sd_MW>
94.1145

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
25.78

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.1886

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1cnccn1

> <i_rge_R1_i_sd_canvasUID>
441

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1cnccn1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
e0959d74a97ac4408a4c28eefa9a73c85eb4c919893f84a213cdfba2

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-43.9814087713748

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.46217132314268

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.31703904030564

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0222134151797491

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.8406009918781

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
25.4839722690022

> <r_psp_MMGBSA_dG_Bind_vdW>
-42.4574343503987

> <r_psp_Lig_Strain_Energy>
7.60729188001262

> <r_psp_Lig_Strain_Coulomb>
-1.44047127176956

> <r_psp_Lig_Strain_Covalent>
4.31723990841681

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.031394454710671

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.173223074878166

> <r_psp_Lig_Strain_vdW>
4.58869462319785

> <r_psp_Ligand_Energy>
28.2760834338961

> <r_psp_Ligand_Coulomb>
-9.46749335955112

> <r_psp_Ligand_Covalent>
26.7691178878031

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.46583169295961

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.62150338616574

> <r_psp_Ligand_vdW>
22.0617939847695

> <r_psp_Complex_Energy>
-34110.9563660713

> <r_psp_Complex_Coulomb>
-26474.8454786257

> <r_psp_Complex_Covalent>
4421.49268274952

> <r_psp_Complex_Hbond>
-550.119818498361

> <r_psp_Complex_Lipo>
-2176.83106502232

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.68931147975

> <r_psp_Complex_vdW>
-4043.71084120712

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-51.5887006513367

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.02170005141306

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0222134151795217

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.8092065371625

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
25.3107491941264

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-47.0461289736013

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.75925635085499

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.63888452628249

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.4249118952793

> <r_i_glide_lipo>
-5.16804991521623

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.10902628297505

> <r_i_glide_erotb>
0.67458361686494

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
724

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   334.420

> <r_qp_dipole>
     7.128

> <r_qp_SASA>
   650.121

> <r_qp_FOSA>
   319.905

> <r_qp_FISA>
    80.243

> <r_qp_PISA>
   249.973

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1129.399

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0449870

> <r_qp_ACxDN^.5/SA>
   0.0108765

> <r_qp_glob>
   0.8067441

> <r_qp_QPpolrz>
    40.148

> <r_qp_QPlogPC16>
    11.480

> <r_qp_QPlogPoct>
    19.214

> <r_qp_QPlogPw>
    10.943

> <r_qp_QPlogPo/w>
     3.848

> <r_qp_QPlogS>
    -5.877

> <r_qp_CIQPlogS>
    -4.832

> <r_qp_QPlogHERG>
    -5.851

> <r_qp_QPPCaco>
  1717.738

> <r_qp_QPlogBB>
    -0.379

> <r_qp_QPPMDCK>
   887.791

> <r_qp_QPlogKp>
    -1.926

> <r_qp_IP(eV)>
     8.453

> <r_qp_EA(eV)>
     0.690

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.576

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    69.852

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00526142302239022

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,592198
                    3D
 Structure written by MMmdl.
 46 49  0  0  1  0            999 V2000
   -3.2624   -1.7332    0.2041 C   0  0  0  0  0  0
   -2.2148   -0.8100    0.1103 C   0  0  0  0  0  0
   -0.8505   -1.2118    0.0343 C   0  0  0  0  0  0
   -0.5481   -2.5842    0.0573 C   0  0  0  0  0  0
   -1.5905   -3.5046    0.1528 C   0  0  0  0  0  0
   -2.9164   -3.0848    0.2237 C   0  0  0  0  0  0
   -0.0791   -0.0035   -0.0520 C   0  0  0  0  0  0
   -0.9492    1.0913   -0.0275 C   0  0  0  0  0  0
   -2.2253    0.5690    0.0617 N   0  0  0  0  0  0
   -0.6694    2.5054   -0.1742 C   0  0  0  0  0  0
   -1.6349    3.3255    0.2878 N   0  0  0  0  0  0
    0.3863    2.9033   -0.6692 O   0  0  0  0  0  0
   -1.6005    4.7892    0.2558 C   0  0  0  0  0  0
   -1.7073    5.4187   -1.1593 C   0  0  0  0  0  0
   -1.7137    6.9604   -1.1508 C   0  0  0  0  0  0
   -2.7539    7.5357   -0.1761 C   0  0  0  0  0  0
   -2.5524    6.9815    1.2434 C   0  0  0  0  0  0
   -2.5659    5.4404    1.2756 C   0  0  0  0  0  0
   -4.2957   -1.4228    0.2577 H   0  0  0  0  0  0
    0.4752   -2.9257    0.0052 H   0  0  0  0  0  0
   -1.3667   -4.5612    0.1724 H   0  0  0  0  0  0
   -3.6982   -3.8269    0.2954 H   0  0  0  0  0  0
   -3.0414    1.1632    0.0737 H   0  0  0  0  0  0
   -2.4903    2.9128    0.6290 H   0  0  0  0  0  0
   -0.6077    5.0734    0.6143 H   0  0  0  0  0  0
   -0.8911    5.0722   -1.7943 H   0  0  0  0  0  0
   -2.6341    5.0808   -1.6257 H   0  0  0  0  0  0
   -0.7222    7.3222   -0.8738 H   0  0  0  0  0  0
   -1.9013    7.3356   -2.1577 H   0  0  0  0  0  0
   -2.6883    8.6243   -0.1625 H   0  0  0  0  0  0
   -3.7589    7.2941   -0.5256 H   0  0  0  0  0  0
   -1.6017    7.3418    1.6400 H   0  0  0  0  0  0
   -3.3241    7.3726    1.9077 H   0  0  0  0  0  0
   -3.5833    5.1112    1.0580 H   0  0  0  0  0  0
   -2.3329    5.1000    2.2858 H   0  0  0  0  0  0
    4.4082    1.1179    1.1558 C   0  0  0  0  0  0
    3.2857    0.5073    0.3504 C   0  0  0  0  0  0
    3.3561   -0.2444   -0.8316 C   0  0  0  0  0  0
    2.0507   -0.5523   -1.1612 C   0  0  0  0  0  0
    1.2921    0.0227   -0.1761 N   0  0  0  0  0  0
    2.0370    0.6550    0.7434 N   0  0  0  0  0  0
    5.3839    0.9084    0.7169 H   0  0  0  0  0  0
    4.4286    0.7349    2.1765 H   0  0  0  0  0  0
    4.3143    2.2024    1.2190 H   0  0  0  0  0  0
    4.2476   -0.5220   -1.3743 H   0  0  0  0  0  0
    1.6041   -1.1032   -1.9761 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 41  2  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 45  1  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 40 41  1  0  0  0
M  END
> <s_m_entry_id>
7847

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34133.6898837844

> <r_psp_Prime_Solv_GB>
-5192.24357898314

> <r_psp_Prime_Coulomb>
-26490.3422675687

> <r_psp_Prime_vdW>
-4052.13385592125

> <r_psp_Prime_Covalent>
4420.95163560205

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.56390199678

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.105292110986

> <r_psp_Prime_Packing>
-55.8447312452616

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.567356277576

> <r_psp_Prime_Bond_SGB>
49975.9326829745

> <r_psp_Prime_Angle_Covalent>
2226.32494905614

> <r_psp_Prime_Angle_SGB>
-21658.3497757785

> <r_psp_Prime_Torsion_Covalent>
1727.05933026834

> <r_psp_Prime_NB14_LJ>
4236.58682059149

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25563.0920650073

> <r_psp_Prime_NB14_SGB>
-15624.436508169

> <r_psp_Prime_NBShort_LJ>
-7873.67957288492

> <r_psp_Prime_NBShort_Lipo>
-2173.56390199678

> <r_psp_Prime_NBShort_Elec>
-53070.072880378

> <r_psp_Prime_NBShort_SGB>
18025.4031568853

> <r_psp_Prime_NBLong_LJ>
-415.041103627816

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.63854780199

> <r_psp_Prime_NBLong_SGB>
-1167.71167889403

> <r_psp_Prime_Self_SGB>
-34743.0814560015

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
771

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1uKG4zKVtjSF1bY0hdYzNbQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0001

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0001

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
33.830832

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,592198-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1731

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.67167757103984

> <r_i_glide_ligand_efficiency>
-0.361319898793327

> <r_i_glide_ligand_efficiency_sa>
-1.0422269364523

> <r_i_glide_ligand_efficiency_ln>
-2.07553036010493

> <r_i_glide_gscore>
-8.67167757103984

> <r_i_glide_evdw>
-39.2637367248535

> <r_i_glide_ecoul>
-0.679309189319611

> <r_i_glide_energy>
-39.9430459141731

> <r_i_glide_einternal>
1.06048655509949

> <r_i_glide_emodel>
-56.4630478796531

> <i_i_glide_confnum>
12

> <i_i_glide_posenum>
344

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
592198

> <s_rge_R1_s_m_title>
592198

> <s_rge_R1_s_m_entry_id>
17434

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.751

> <s_rge_R1_s_m_smiles>
[*]n(n1)ccc1C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
610

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
751

> <r_rge_R1_r_sd_MW>
82.1038

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
28.68

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.086

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1cc[nH]n1

> <i_rge_R1_i_sd_canvasUID>
692

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1cc[nH]n1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
79269c220885ff3c7a0e6622d1e23bab0d49558704bc857a8e382111

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-37.1055932970776

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-2.6475395006928

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.98129648313716

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00768702780510466

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.4229284917124

> <r_psp_MMGBSA_dG_Bind_Packing>
-8.88180527383042e-005

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
19.2115634525853

> <r_psp_MMGBSA_dG_Bind_vdW>
-38.2202093944484

> <r_psp_Lig_Strain_Energy>
7.05834138647468

> <r_psp_Lig_Strain_Coulomb>
0.231828555145686

> <r_psp_Lig_Strain_Covalent>
5.98149735124845

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0380587233132437

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.0545469029426755

> <r_psp_Lig_Strain_vdW>
0.828527300451075

> <r_psp_Ligand_Energy>
-1.33324975349616

> <r_psp_Ligand_Coulomb>
-28.7789141249722

> <r_psp_Ligand_Covalent>
24.5638132975072

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.61634116759132

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-4.90336207313194

> <r_psp_Ligand_vdW>
9.4015543146921

> <r_psp_Complex_Energy>
-34133.6898837844

> <r_psp_Complex_Coulomb>
-26490.3422675687

> <r_psp_Complex_Covalent>
4420.95163560205

> <r_psp_Complex_Hbond>
-550.105292110986

> <r_psp_Complex_Lipo>
-2173.56390199678

> <r_psp_Complex_Packing>
-55.8447312452616

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5192.24357898314

> <r_psp_Complex_vdW>
-4052.13385592125

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-44.1639346835

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-2.87936805587742

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00768702780487729

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.3848697683939

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-8.88180527880422e-005

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
19.157016549645

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-39.0487366949042

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.54606638737823

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.31909958106735

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.88107114071995

> <r_i_glide_lipo>
-4.76594084891149

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.56026353199794

> <r_i_glide_erotb>
0.719610024510208

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
757

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   322.409

> <r_qp_dipole>
     7.776

> <r_qp_SASA>
   640.857

> <r_qp_FOSA>
   329.855

> <r_qp_FISA>
    59.274

> <r_qp_PISA>
   251.728

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1102.807

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0548245

> <r_qp_ACxDN^.5/SA>
   0.0077236

> <r_qp_glob>
   0.8055081

> <r_qp_QPpolrz>
    39.100

> <r_qp_QPlogPC16>
    11.085

> <r_qp_QPlogPoct>
    18.060

> <r_qp_QPlogPw>
     9.313

> <r_qp_QPlogPo/w>
     4.413

> <r_qp_QPlogS>
    -6.172

> <r_qp_CIQPlogS>
    -5.071

> <r_qp_QPlogHERG>
    -5.880

> <r_qp_QPPCaco>
  2715.199

> <r_qp_QPlogBB>
    -0.166

> <r_qp_QPPMDCK>
  1456.258

> <r_qp_QPlogKp>
    -1.533

> <r_qp_IP(eV)>
     8.480

> <r_qp_EA(eV)>
     0.795

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.764

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    63.126

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00635569895084035

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,592198
                    3D
 Structure written by MMmdl.
 46 49  0  0  1  0            999 V2000
   -3.3042    1.7210    0.2979 C   0  0  0  0  0  0
   -2.2496    0.8082    0.1836 C   0  0  0  0  0  0
   -0.8855    1.2132    0.1432 C   0  0  0  0  0  0
   -0.5947    2.5863    0.2330 C   0  0  0  0  0  0
   -1.6416    3.4988    0.3497 C   0  0  0  0  0  0
   -2.9661    3.0717    0.3800 C   0  0  0  0  0  0
   -0.0854    0.0213    0.0133 C   0  0  0  0  0  0
   -0.9677   -1.0678    0.0123 C   0  0  0  0  0  0
   -2.2503   -0.5634    0.0883 N   0  0  0  0  0  0
   -0.6841   -2.4806   -0.1492 C   0  0  0  0  0  0
   -1.6566   -3.3079    0.2857 N   0  0  0  0  0  0
    0.3803   -2.8740   -0.6285 O   0  0  0  0  0  0
   -1.6207   -4.7715    0.2424 C   0  0  0  0  0  0
   -2.6229   -5.4296    1.2219 C   0  0  0  0  0  0
   -2.6117   -6.9705    1.1779 C   0  0  0  0  0  0
   -2.7623   -7.5132   -0.2522 C   0  0  0  0  0  0
   -1.6874   -6.9315   -1.1842 C   0  0  0  0  0  0
   -1.6796   -5.3897   -1.1801 C   0  0  0  0  0  0
   -4.3362    1.4033    0.3249 H   0  0  0  0  0  0
    0.4268    2.9364    0.2129 H   0  0  0  0  0  0
   -1.4222    4.5544    0.4178 H   0  0  0  0  0  0
   -3.7527    3.8064    0.4710 H   0  0  0  0  0  0
   -3.0606   -1.1654    0.0709 H   0  0  0  0  0  0
   -2.5250   -2.8996    0.5980 H   0  0  0  0  0  0
   -0.6412   -5.0584    0.6342 H   0  0  0  0  0  0
   -2.4263   -5.0977    2.2424 H   0  0  0  0  0  0
   -3.6311   -5.0966    0.9701 H   0  0  0  0  0  0
   -1.6772   -7.3366    1.6061 H   0  0  0  0  0  0
   -3.4085   -7.3651    1.8097 H   0  0  0  0  0  0
   -2.6979   -8.6020   -0.2452 H   0  0  0  0  0  0
   -3.7537   -7.2678   -0.6361 H   0  0  0  0  0  0
   -0.7068   -7.2972   -0.8752 H   0  0  0  0  0  0
   -1.8393   -7.2979   -2.2001 H   0  0  0  0  0  0
   -2.5899   -5.0472   -1.6748 H   0  0  0  0  0  0
   -0.8424   -5.0392   -1.7849 H   0  0  0  0  0  0
    1.8449    1.6654   -2.0769 C   0  0  0  0  0  0
    2.2126    0.7088   -0.9632 C   0  0  0  0  0  0
    1.3726   -0.0017   -0.0780 C   0  0  0  0  0  0
    2.2407   -0.7386    0.7109 C   0  0  0  0  0  0
    3.4923   -0.4285    0.2651 N   0  0  0  0  0  0
    3.4845    0.4467   -0.7418 N   0  0  0  0  0  0
    4.3500   -0.8074    0.6404 H   0  0  0  0  0  0
    0.7707    1.6954   -2.2583 H   0  0  0  0  0  0
    2.3125    1.3860   -3.0214 H   0  0  0  0  0  0
    2.1594    2.6844   -1.8507 H   0  0  0  0  0  0
    2.0865   -1.4338    1.5230 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 41  2  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
M  END
> <s_m_entry_id>
7458

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34122.5328019154

> <r_psp_Prime_Solv_GB>
-5188.24935888491

> <r_psp_Prime_Coulomb>
-26470.1658489962

> <r_psp_Prime_vdW>
-4060.96196951612

> <r_psp_Prime_Covalent>
4419.04916504401

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.73466734309

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.217588231551

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.538275511289

> <r_psp_Prime_Bond_SGB>
49976.2125658719

> <r_psp_Prime_Angle_Covalent>
2225.20282914073

> <r_psp_Prime_Angle_SGB>
-21652.9298723968

> <r_psp_Prime_Torsion_Covalent>
1725.30806039198

> <r_psp_Prime_NB14_LJ>
4236.19058742358

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25574.8028052303

> <r_psp_Prime_NB14_SGB>
-15632.6358725581

> <r_psp_Prime_NBShort_LJ>
-7882.24256212465

> <r_psp_Prime_NBShort_Lipo>
-2175.73466734309

> <r_psp_Prime_NBShort_Elec>
-53064.6665472953

> <r_psp_Prime_NBShort_SGB>
18030.6005351122

> <r_psp_Prime_NBLong_LJ>
-414.909994815056

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.69789306875

> <r_psp_Prime_NBLong_SGB>
-1163.00821662554

> <r_psp_Prime_Self_SGB>
-34746.4884982885

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
382

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKGMzW0NIM10pW2NIXVtuSF1uMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0001

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0001

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.086073

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,592198-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1729

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-7.77739153034104

> <r_i_glide_ligand_efficiency>
-0.324057980430877

> <r_i_glide_ligand_efficiency_sa>
-0.934744965072014

> <r_i_glide_ligand_efficiency_ln>
-1.86148667445325

> <r_i_glide_gscore>
-7.77739153034104

> <r_i_glide_evdw>
-41.6182060241699

> <r_i_glide_ecoul>
-0.886505663394928

> <r_i_glide_energy>
-42.5047116875648

> <r_i_glide_einternal>
1.18614947795868

> <r_i_glide_emodel>
-61.376839792057

> <i_i_glide_confnum>
23

> <i_i_glide_posenum>
1

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
592198

> <s_rge_R1_s_m_title>
592198

> <s_rge_R1_s_m_entry_id>
17432

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.751

> <s_rge_R1_s_m_smiles>
[*]c1c(C)n[nH]c1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
610

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
751

> <r_rge_R1_r_sd_MW>
82.1038

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
28.68

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.086

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1cc[nH]n1

> <i_rge_R1_i_sd_canvasUID>
692

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1cc[nH]n1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
b8e6e283179a5fc45cd9306edda7ba85dfb0b9dd65be171826d5b814

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-39.1974152782495

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-0.0625513009690621

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.27403982711621

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.119983148370466

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.4965082695749

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
29.6875994957618

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.4800118821199

> <r_psp_Lig_Strain_Energy>
3.28884835006566

> <r_psp_Lig_Strain_Coulomb>
-2.37254187087996

> <r_psp_Lig_Strain_Covalent>
2.27424069522925

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0438456232172553

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
1.08527219094198

> <r_psp_Lig_Strain_vdW>
2.25803171155713

> <r_psp_Ligand_Energy>
11.915654096631

> <r_psp_Ligand_Coulomb>
-11.1874837522248

> <r_psp_Ligand_Covalent>
26.3685993954792

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.7135267360304

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.3851780180821

> <r_psp_Ligand_vdW>
9.83324320748918

> <r_psp_Complex_Energy>
-34122.5328019154

> <r_psp_Complex_Coulomb>
-26470.1658489962

> <r_psp_Complex_Covalent>
4419.04916504401

> <r_psp_Complex_Hbond>
-550.217588231551

> <r_psp_Complex_Lipo>
-2175.73466734309

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.24935888491

> <r_psp_Complex_vdW>
-4060.96196951612

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-42.4862636282633

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
2.30999056986911

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.119983148370238

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.5403538927872

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.6023273048213

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.7380435936816

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.63322563659373

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.4498384548906

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.38174012827049

> <r_i_glide_lipo>
-3.96122661256709

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.32188879156642

> <r_i_glide_erotb>
0.719610024510208

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2078

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   322.409

> <r_qp_dipole>
     7.258

> <r_qp_SASA>
   625.706

> <r_qp_FOSA>
   312.286

> <r_qp_FISA>
   112.166

> <r_qp_PISA>
   201.254

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1080.069

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0487797

> <r_qp_ACxDN^.5/SA>
   0.0110726

> <r_qp_glob>
   0.8136334

> <r_qp_QPpolrz>
    37.708

> <r_qp_QPlogPC16>
    11.107

> <r_qp_QPlogPoct>
    19.421

> <r_qp_QPlogPw>
    11.250

> <r_qp_QPlogPo/w>
     3.444

> <r_qp_QPlogS>
    -5.556

> <r_qp_CIQPlogS>
    -4.784

> <r_qp_QPlogHERG>
    -5.507

> <r_qp_QPPCaco>
   855.516

> <r_qp_QPlogBB>
    -0.687

> <r_qp_QPPMDCK>
   417.923

> <r_qp_QPlogKp>
    -2.686

> <r_qp_IP(eV)>
     8.176

> <r_qp_EA(eV)>
     0.411

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.524

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    78.110

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00184632204426463

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,592198
                    3D
 Structure written by MMmdl.
 46 49  0  0  1  0            999 V2000
   -3.2217    1.5951    0.0679 C   0  0  0  0  0  0
   -2.1701    0.6723    0.0445 C   0  0  0  0  0  0
   -0.8042    1.0631    0.1022 C   0  0  0  0  0  0
   -0.5066    2.4347    0.1903 C   0  0  0  0  0  0
   -1.5500    3.3584    0.2166 C   0  0  0  0  0  0
   -2.8775    2.9439    0.1551 C   0  0  0  0  0  0
    0.0011   -0.1319    0.0479 C   0  0  0  0  0  0
   -0.8920   -1.2133   -0.0188 C   0  0  0  0  0  0
   -2.1736   -0.6985   -0.0303 N   0  0  0  0  0  0
   -0.6098   -2.6383   -0.0785 C   0  0  0  0  0  0
   -1.6943   -3.4414   -0.0533 N   0  0  0  0  0  0
    0.5418   -3.0704   -0.1293 O   0  0  0  0  0  0
   -1.6801   -4.9048   -0.1116 C   0  0  0  0  0  0
   -2.9720   -5.5438    0.4531 C   0  0  0  0  0  0
   -2.9844   -7.0833    0.3790 C   0  0  0  0  0  0
   -2.6581   -7.5987   -1.0316 C   0  0  0  0  0  0
   -1.3159   -7.0402   -1.5311 C   0  0  0  0  0  0
   -1.2679   -5.5000   -1.4847 C   0  0  0  0  0  0
   -4.2558    1.2867    0.0219 H   0  0  0  0  0  0
    0.5175    2.7744    0.2376 H   0  0  0  0  0  0
   -1.3258    4.4130    0.2847 H   0  0  0  0  0  0
   -3.6615    3.6867    0.1760 H   0  0  0  0  0  0
   -2.9861   -1.2951   -0.0814 H   0  0  0  0  0  0
   -2.6065   -3.0116   -0.0816 H   0  0  0  0  0  0
   -0.9008   -5.2285    0.5833 H   0  0  0  0  0  0
   -3.1258   -5.2319    1.4873 H   0  0  0  0  0  0
   -3.8262   -5.1760   -0.1179 H   0  0  0  0  0  0
   -2.2582   -7.4850    1.0878 H   0  0  0  0  0  0
   -3.9569   -7.4614    0.6963 H   0  0  0  0  0  0
   -2.6307   -8.6890   -1.0325 H   0  0  0  0  0  0
   -3.4544   -7.3116   -1.7202 H   0  0  0  0  0  0
   -0.5074   -7.4439   -0.9195 H   0  0  0  0  0  0
   -1.1265   -7.3858   -2.5481 H   0  0  0  0  0  0
   -1.9464   -5.1199   -2.2501 H   0  0  0  0  0  0
   -0.2658   -5.1682   -1.7595 H   0  0  0  0  0  0
    1.5242   -0.1274    0.0795 C   0  0  0  0  0  0
    2.0506    0.1824    1.4667 C   0  0  0  0  0  0
    2.7408    1.3222    1.9089 C   0  0  0  0  0  0
    3.0035    1.1124    3.2482 C   0  0  0  0  0  0
    2.4729   -0.1186    3.5131 N   0  0  0  0  0  0
    1.9020   -0.6877    2.4466 N   0  0  0  0  0  0
    2.4994   -0.5759    4.4132 H   0  0  0  0  0  0
    1.9508   -1.0632   -0.2762 H   0  0  0  0  0  0
    1.8970    0.6116   -0.6307 H   0  0  0  0  0  0
    3.0076    2.1881    1.3213 H   0  0  0  0  0  0
    3.5004    1.6955    4.0095 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 41  2  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 45  1  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
M  END
> <s_m_entry_id>
7518

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34120.2205866152

> <r_psp_Prime_Solv_GB>
-5190.17003247704

> <r_psp_Prime_Coulomb>
-26468.4839902689

> <r_psp_Prime_vdW>
-4063.05477114086

> <r_psp_Prime_Covalent>
4422.56696979725

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2174.57976766605

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.246460872095

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.752851677986

> <r_psp_Prime_Bond_SGB>
49968.8315372287

> <r_psp_Prime_Angle_Covalent>
2228.17711885159

> <r_psp_Prime_Angle_SGB>
-21648.2675451696

> <r_psp_Prime_Torsion_Covalent>
1726.63699926767

> <r_psp_Prime_NB14_LJ>
4236.45523484228

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25574.3202722054

> <r_psp_Prime_NB14_SGB>
-15627.8418409587

> <r_psp_Prime_NBShort_LJ>
-7884.9595590553

> <r_psp_Prime_NBShort_Lipo>
-2174.57976766605

> <r_psp_Prime_NBShort_Elec>
-53059.2033776588

> <r_psp_Prime_NBShort_SGB>
18024.7516721984

> <r_psp_Prime_NBLong_LJ>
-414.550446927831

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.39911518451

> <r_psp_Prime_NBLong_SGB>
-1165.65008834912

> <r_psp_Prime_Self_SGB>
-34741.9937674267

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
442

> <i_lp_mmshare_version>
53156

> <s_epik_input>
bjFbbkhdW2NIXVtjSF1jMVtDSDJdYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0001

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0001

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
38.10312

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,592198-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1728

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.13415743528034

> <r_i_glide_ligand_efficiency>
-0.338923226470014

> <r_i_glide_ligand_efficiency_sa>
-0.97762375445151

> <r_i_glide_ligand_efficiency_ln>
-1.94687712642585

> <r_i_glide_gscore>
-8.13415743528034

> <r_i_glide_evdw>
-44.9682960510254

> <r_i_glide_ecoul>
-0.614832639694214

> <r_i_glide_energy>
-45.5831286907196

> <r_i_glide_einternal>
4.76970672607422

> <r_i_glide_emodel>
-63.5614608099994

> <i_i_glide_confnum>
64

> <i_i_glide_posenum>
379

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
592198

> <s_rge_R1_s_m_title>
592198

> <s_rge_R1_s_m_entry_id>
17431

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.751

> <s_rge_R1_s_m_smiles>
[*]Cc1cc[nH]n1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
610

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
751

> <r_rge_R1_r_sd_MW>
82.1038

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
28.68

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.086

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1cc[nH]n1

> <i_rge_R1_i_sd_canvasUID>
692

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1cc[nH]n1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
57969cfa6444826ea81e7711e42b3950a8dfd5049954b06fcdafe5d1

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-43.3332848451246

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-2.98177631331055

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.17895415024577

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.148855788913693

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.3970670332974

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.3434270860689

> <r_psp_MMGBSA_dG_Bind_vdW>
-50.3279669458288

> <r_psp_Lig_Strain_Energy>
7.1770888480012

> <r_psp_Lig_Strain_Coulomb>
1.53905854192141

> <r_psp_Lig_Strain_Covalent>
4.17915501835883

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0716654795194358

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.421690308595231

> <r_psp_Lig_Strain_vdW>
1.80890011679676

> <r_psp_Ligand_Energy>
18.3637389637016

> <r_psp_Ligand_Coulomb>
-6.58640001256189

> <r_psp_Ligand_Covalent>
27.9814898255923

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.65806829527765

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.9616792005146

> <r_psp_Ligand_vdW>
10.5883966464634

> <r_psp_Complex_Energy>
-34120.2205866152

> <r_psp_Complex_Coulomb>
-26468.4839902689

> <r_psp_Complex_Covalent>
4422.56696979725

> <r_psp_Complex_Hbond>
-550.246460872095

> <r_psp_Complex_Lipo>
-2174.57976766605

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.17003247704

> <r_psp_Complex_vdW>
-4063.05477114086

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.510373693076

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.52083485527328

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.148855788913465

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.468732512812

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.765117394666

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-52.1368670626302

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.80555353521352

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.70833030282029

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.3716434983117

> <r_i_glide_lipo>
-4.69155781957467

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.97894191348089

> <r_i_glide_erotb>
0.89951253063776

> <r_i_glide_esite>
-0.0225305343571339

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1696

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   322.409

> <r_qp_dipole>
     5.000

> <r_qp_SASA>
   621.255

> <r_qp_FOSA>
   269.724

> <r_qp_FISA>
    99.573

> <r_qp_PISA>
   251.958

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1081.508

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0231201

> <r_qp_ACxDN^.5/SA>
   0.0111520

> <r_qp_glob>
   0.8201914

> <r_qp_QPpolrz>
    36.966

> <r_qp_QPlogPC16>
    11.394

> <r_qp_QPlogPoct>
    18.787

> <r_qp_QPlogPw>
    11.057

> <r_qp_QPlogPo/w>
     3.604

> <r_qp_QPlogS>
    -5.154

> <r_qp_CIQPlogS>
    -4.784

> <r_qp_QPlogHERG>
    -5.643

> <r_qp_QPPCaco>
  1126.292

> <r_qp_QPlogBB>
    -0.664

> <r_qp_QPPMDCK>
   562.573

> <r_qp_QPlogKp>
    -2.083

> <r_qp_IP(eV)>
     8.257

> <r_qp_EA(eV)>
     0.277

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.447

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    78.484

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0186667030831006

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,595053
                    3D
 Structure written by MMmdl.
 52 54  0  0  1  0            999 V2000
   -3.4103   -1.6909    0.9865 C   0  0  0  0  0  0
   -2.4533   -0.7782    0.5291 C   0  0  0  0  0  0
   -1.1253   -1.1669    0.1907 C   0  0  0  0  0  0
   -0.7740   -2.5238    0.3105 C   0  0  0  0  0  0
   -1.7266   -3.4355    0.7616 C   0  0  0  0  0  0
   -3.0144   -3.0241    1.0931 C   0  0  0  0  0  0
   -0.4315    0.0326   -0.2152 C   0  0  0  0  0  0
   -1.3511    1.0892   -0.1806 C   0  0  0  0  0  0
   -2.5332    0.5794    0.3109 N   0  0  0  0  0  0
   -1.1936    2.5044   -0.4473 C   0  0  0  0  0  0
   -0.1065    2.8288   -1.1726 N   0  0  0  0  0  0
   -2.0224    3.3280   -0.0533 O   0  0  0  0  0  0
    0.2903    4.1802   -1.5708 C   0  0  0  0  0  0
    0.7628    5.0918   -0.4069 C   0  0  0  0  0  0
    1.2237    6.4897   -0.8645 C   0  0  0  0  0  0
    2.2513    6.4222   -2.0057 C   0  0  0  0  0  0
    1.7137    5.6062   -3.1921 C   0  0  0  0  0  0
    1.2672    4.1923   -2.7717 C   0  0  0  0  0  0
   -4.4138   -1.3863    1.2452 H   0  0  0  0  0  0
    0.2216   -2.8611    0.0627 H   0  0  0  0  0  0
   -1.4606   -4.4779    0.8577 H   0  0  0  0  0  0
   -3.7263   -3.7580    1.4416 H   0  0  0  0  0  0
   -3.3398    1.1685    0.4611 H   0  0  0  0  0  0
    0.5593    2.0986   -1.3762 H   0  0  0  0  0  0
   -0.6129    4.6578   -1.9597 H   0  0  0  0  0  0
   -0.0287    5.2059    0.3348 H   0  0  0  0  0  0
    1.6012    4.6098    0.0988 H   0  0  0  0  0  0
    0.3564    7.0643   -1.1939 H   0  0  0  0  0  0
    1.6435    7.0358   -0.0189 H   0  0  0  0  0  0
    2.5085    7.4299   -2.3340 H   0  0  0  0  0  0
    3.1764    5.9737   -1.6406 H   0  0  0  0  0  0
    0.8700    6.1330   -3.6405 H   0  0  0  0  0  0
    2.4754    5.5377   -3.9699 H   0  0  0  0  0  0
    2.1619    3.6278   -2.5052 H   0  0  0  0  0  0
    0.8189    3.6868   -3.6285 H   0  0  0  0  0  0
    0.8954    0.0825   -0.6133 N   0  0  0  0  0  0
    1.9360   -0.3085    0.1558 C   0  0  0  0  0  0
    1.7934   -0.8107    1.2750 O   0  0  0  0  0  0
    3.3628   -0.1451   -0.4502 C   0  0  0  0  0  0
    3.6716   -1.3863   -1.3214 C   0  0  0  0  0  0
    4.4259   -0.0532    0.6773 C   0  0  0  0  0  0
    3.4744    1.1368   -1.3208 C   0  0  0  0  0  0
    1.0970    0.5471   -1.4863 H   0  0  0  0  0  0
    4.6754   -1.3342   -1.7456 H   0  0  0  0  0  0
    2.9763   -1.4793   -2.1576 H   0  0  0  0  0  0
    3.6143   -2.3126   -0.7466 H   0  0  0  0  0  0
    4.4417   -0.9484    1.3017 H   0  0  0  0  0  0
    4.2450    0.7994    1.3340 H   0  0  0  0  0  0
    5.4312    0.0632    0.2700 H   0  0  0  0  0  0
    4.4905    1.2788   -1.6914 H   0  0  0  0  0  0
    3.2119    2.0325   -0.7548 H   0  0  0  0  0  0
    2.8245    1.1008   -2.1967 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 38  2  0  0  0
 37 39  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
 40 44  1  0  0  0
 40 45  1  0  0  0
 40 46  1  0  0  0
 41 47  1  0  0  0
 41 48  1  0  0  0
 41 49  1  0  0  0
 42 50  1  0  0  0
 42 51  1  0  0  0
 42 52  1  0  0  0
M  END
> <s_m_entry_id>
7770

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34023.5785854316

> <r_psp_Prime_Solv_GB>
-5195.06356301618

> <r_psp_Prime_Coulomb>
-26466.9363022679

> <r_psp_Prime_vdW>
-3993.85304159684

> <r_psp_Prime_Covalent>
4459.77156486107

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.2329600379

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.30263833259

> <r_psp_Prime_Packing>
-57.5537534808786

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
470.380932774394

> <r_psp_Prime_Bond_SGB>
49970.8115721896

> <r_psp_Prime_Angle_Covalent>
2244.49052081931

> <r_psp_Prime_Angle_SGB>
-21651.939977365

> <r_psp_Prime_Torsion_Covalent>
1744.90011126737

> <r_psp_Prime_NB14_LJ>
4245.29746412884

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25610.3576669492

> <r_psp_Prime_NB14_SGB>
-15631.6115256394

> <r_psp_Prime_NBShort_LJ>
-7824.23380584586

> <r_psp_Prime_NBShort_Lipo>
-2179.2329600379

> <r_psp_Prime_NBShort_Elec>
-53095.1169316676

> <r_psp_Prime_NBShort_SGB>
18023.84579904

> <r_psp_Prime_NBLong_LJ>
-414.916699879828

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.82296245051

> <r_psp_Prime_NBLong_SGB>
-1167.13348725565

> <r_psp_Prime_Self_SGB>
-34739.0359439858

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
694

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtOSF1DKD1PKUMoW0NIM10pKFtDSDNdKVtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
43.009887

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,595053-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2092

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-1.07091726235282

> <r_i_glide_ligand_efficiency>
-0.0428366904941129

> <r_i_glide_ligand_efficiency_sa>
-0.125255242716727

> <r_i_glide_ligand_efficiency_ln>
-0.253839483978242

> <r_i_glide_gscore>
-1.07091726235282

> <r_i_glide_evdw>
-4.74417495727539

> <r_i_glide_ecoul>
-2.0289568901062

> <r_i_glide_energy>
-6.77313184738159

> <r_i_glide_einternal>
17.42502784729

> <r_i_glide_emodel>
12.5175074125505

> <i_i_glide_confnum>
27

> <i_i_glide_posenum>
246

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
595053

> <s_rge_R1_s_m_title>
595053

> <s_rge_R1_s_m_entry_id>
17709

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.878

> <s_rge_R1_s_m_smiles>
[*]NC(=O)C(C)(C)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
722

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
878

> <r_rge_R1_r_sd_MW>
101.1469

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
43.09

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.6828

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NC(=O)C(C)(C)C

> <i_rge_R1_i_sd_canvasUID>
819

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NC(=O)C(C)(C)C

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
0efd325f1cd2c4a6ea93bb5995d2ade5c4938d4bf5bed999006278f6

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
29.5686242265292

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-8.30609365751661

> <r_psp_MMGBSA_dG_Bind_Covalent>
27.9966299056941

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.205033249409212

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.5708839254144

> <r_psp_MMGBSA_dG_Bind_Packing>
-1.70911105366967

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
22.7165702813663

> <r_psp_MMGBSA_dG_Bind_vdW>
15.6465459255542

> <r_psp_Lig_Strain_Energy>
39.6561963908616

> <r_psp_Lig_Strain_Coulomb>
0.00535701196081106

> <r_psp_Lig_Strain_Covalent>
27.9968307738087

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0298096496012685

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.843540495440351

> <r_psp_Lig_Strain_vdW>
12.5273587501337

> <r_psp_Ligand_Energy>
42.1038310757163

> <r_psp_Ligand_Coulomb>
0.285605332610416

> <r_psp_Ligand_Covalent>
41.3684091339668

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.13744377500146

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.2283529349543

> <r_psp_Ligand_vdW>
13.8156133190949

> <r_psp_Complex_Energy>
-34023.5785854316

> <r_psp_Complex_Coulomb>
-26466.9363022679

> <r_psp_Complex_Covalent>
4459.77156486107

> <r_psp_Complex_Hbond>
-550.30263833259

> <r_psp_Complex_Lipo>
-2179.2329600379

> <r_psp_Complex_Packing>
-57.5537534808786

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5195.06356301618

> <r_psp_Complex_vdW>
-3993.85304159684

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-10.0875721642806

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-8.31145066951649

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.00020086811400688

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.205033249408984

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.5410742758081

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-1.70911105366972

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
23.5601107768089

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
3.1191871754163

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
1.18274496906117

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
1.77411745359175

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
7.0086500418516

> <r_i_glide_lipo>
-3.66789197402799

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
2.40324483405083

> <r_i_glide_erotb>
0.812706224514551

> <r_i_glide_esite>
-0.0774240655105179

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2477

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   341.452

> <r_qp_dipole>
     6.673

> <r_qp_SASA>
   626.023

> <r_qp_FOSA>
   371.141

> <r_qp_FISA>
    85.414

> <r_qp_PISA>
   169.467

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1143.647

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0389330

> <r_qp_ACxDN^.5/SA>
   0.0090362

> <r_qp_glob>
   0.8448303

> <r_qp_QPpolrz>
    38.665

> <r_qp_QPlogPC16>
    11.102

> <r_qp_QPlogPoct>
    18.051

> <r_qp_QPlogPw>
     8.946

> <r_qp_QPlogPo/w>
     4.217

> <r_qp_QPlogS>
    -5.435

> <r_qp_CIQPlogS>
    -4.974

> <r_qp_QPlogHERG>
    -4.851

> <r_qp_QPPCaco>
  1534.322

> <r_qp_QPlogBB>
    -0.475

> <r_qp_QPPMDCK>
   785.785

> <r_qp_QPlogKp>
    -2.113

> <r_qp_IP(eV)>
     8.258

> <r_qp_EA(eV)>
     0.565

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.720

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    79.558

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00968005262990965

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,713748
                    3D
 Structure written by MMmdl.
 44 47  0  0  1  0            999 V2000
   -3.2930    1.7108    0.2450 C   0  0  0  0  0  0
   -2.2375    0.7974    0.1473 C   0  0  0  0  0  0
   -0.8744    1.2039    0.0816 C   0  0  0  0  0  0
   -0.5860    2.5795    0.1270 C   0  0  0  0  0  0
   -1.6341    3.4926    0.2256 C   0  0  0  0  0  0
   -2.9572    3.0640    0.2821 C   0  0  0  0  0  0
   -0.0745    0.0100   -0.0201 C   0  0  0  0  0  0
   -0.9540   -1.0800    0.0100 C   0  0  0  0  0  0
   -2.2366   -0.5765    0.0903 N   0  0  0  0  0  0
   -0.6667   -2.4944   -0.1289 C   0  0  0  0  0  0
   -1.6419   -3.3181    0.3070 N   0  0  0  0  0  0
    0.4003   -2.8914   -0.5998 O   0  0  0  0  0  0
   -1.6119   -4.7813    0.2619 C   0  0  0  0  0  0
   -2.6120   -5.4363    1.2456 C   0  0  0  0  0  0
   -2.6183   -6.9768    1.1919 C   0  0  0  0  0  0
   -2.7844   -7.5085   -0.2407 C   0  0  0  0  0  0
   -1.7075   -6.9345   -1.1755 C   0  0  0  0  0  0
   -1.6827   -5.3934   -1.1631 C   0  0  0  0  0  0
   -4.3240    1.3922    0.2912 H   0  0  0  0  0  0
    0.4337    2.9326    0.0864 H   0  0  0  0  0  0
   -1.4163    4.5501    0.2592 H   0  0  0  0  0  0
   -3.7446    3.7998    0.3574 H   0  0  0  0  0  0
   -3.0457   -1.1803    0.0973 H   0  0  0  0  0  0
   -2.5069   -2.9071    0.6250 H   0  0  0  0  0  0
   -0.6317   -5.0754    0.6468 H   0  0  0  0  0  0
   -2.4026   -5.1133    2.2666 H   0  0  0  0  0  0
   -3.6194   -5.0926    1.0048 H   0  0  0  0  0  0
   -1.6858   -7.3567    1.6121 H   0  0  0  0  0  0
   -3.4156   -7.3660    1.8263 H   0  0  0  0  0  0
   -2.7343   -8.5980   -0.2407 H   0  0  0  0  0  0
   -3.7749   -7.2476   -0.6170 H   0  0  0  0  0  0
   -0.7292   -7.3131   -0.8748 H   0  0  0  0  0  0
   -1.8701   -7.2930   -2.1928 H   0  0  0  0  0  0
   -2.5922   -5.0402   -1.6519 H   0  0  0  0  0  0
   -0.8444   -5.0484   -1.7699 H   0  0  0  0  0  0
    1.8341    2.3087   -2.8869 N   0  0  0  0  0  0
    2.0455    1.5617   -2.0290 C   0  0  0  0  0  0
    2.3099    0.6234   -0.9500 C   0  0  0  0  0  0
    3.5650    0.1680   -0.5306 C   0  0  0  0  0  0
    3.3546   -0.7154    0.5109 C   0  0  0  0  0  0
    2.0277   -0.8267    0.7565 O   0  0  0  0  0  0
    1.3817   -0.0205   -0.1284 C   0  0  0  0  0  0
    4.5224    0.4503   -0.9435 H   0  0  0  0  0  0
    4.0104   -1.3047    1.1346 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  3  0  0  0
 37 38  1  0  0  0
 38 42  2  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 39 43  1  0  0  0
 40 41  1  0  0  0
 40 44  1  0  0  0
 41 42  1  0  0  0
M  END
> <s_m_entry_id>
7531

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34112.3844152879

> <r_psp_Prime_Solv_GB>
-5193.519373319

> <r_psp_Prime_Coulomb>
-26452.8902642976

> <r_psp_Prime_vdW>
-4065.63053147104

> <r_psp_Prime_Covalent>
4419.85910256239

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.85320118647

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.097613588664

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.973192801259

> <r_psp_Prime_Bond_SGB>
49973.0348977622

> <r_psp_Prime_Angle_Covalent>
2223.58976654507

> <r_psp_Prime_Angle_SGB>
-21652.3101059106

> <r_psp_Prime_Torsion_Covalent>
1728.29614321606

> <r_psp_Prime_NB14_LJ>
4236.10405151989

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25581.4123773005

> <r_psp_Prime_NB14_SGB>
-15628.9644830687

> <r_psp_Prime_NBShort_LJ>
-7886.50426445803

> <r_psp_Prime_NBShort_Lipo>
-2173.85320118647

> <r_psp_Prime_NBShort_Elec>
-53055.4078601978

> <r_psp_Prime_NBShort_SGB>
18022.9318472335

> <r_psp_Prime_NBLong_LJ>
-415.230318532895

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1021.10521859977

> <r_psp_Prime_NBLong_SGB>
-1165.94801391014

> <r_psp_Prime_Self_SGB>
-34742.2635154253

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
455

> <i_lp_mmshare_version>
53156

> <s_epik_input>
TiNDYzFbY0hdW2NIXW9jMS1jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.231326

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,713748-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1177

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.47361296781438

> <r_i_glide_ligand_efficiency>
-0.338944518712575

> <r_i_glide_ligand_efficiency_sa>
-0.991079783922204

> <r_i_glide_ligand_efficiency_ln>
-2.00850020706146

> <r_i_glide_gscore>
-8.47361296781438

> <r_i_glide_evdw>
-46.650146484375

> <r_i_glide_ecoul>
1.00232923030853

> <r_i_glide_energy>
-45.6478172540665

> <r_i_glide_einternal>
0.935429513454437

> <r_i_glide_emodel>
-68.5272289568413

> <i_i_glide_confnum>
37

> <i_i_glide_posenum>
146

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
713748

> <s_rge_R1_s_m_title>
713748

> <s_rge_R1_s_m_entry_id>
16943

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.509

> <s_rge_R1_s_m_smiles>
[*]c1c(C#N)cco1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
393

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
509

> <r_rge_R1_r_sd_MW>
93.0834

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
36.93

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.4481

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
N#Cc1ccoc1

> <i_rge_R1_i_sd_canvasUID>
453

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
N#Cc1ccoc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
5d637eb082a306bf47aca9760553df1ac35fb343c21dcedda656f383

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-40.0083373264497

> <r_psp_MMGBSA_dG_Bind_Coulomb>
4.94809882461414

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.57366730576541

> <r_psp_MMGBSA_dG_Bind_Hbond>
-8.50548326525313e-006

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.0914487120399

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
25.145409758793

> <r_psp_MMGBSA_dG_Bind_vdW>
-51.5840559980065

> <r_psp_Lig_Strain_Energy>
5.43142794054521

> <r_psp_Lig_Strain_Coulomb>
-1.38714703112081

> <r_psp_Lig_Strain_Covalent>
3.57386817387912

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.00636231390136421

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
1.2080804313232

> <r_psp_Lig_Strain_vdW>
2.04298868036512

> <r_psp_Ligand_Energy>
22.8749627723315

> <r_psp_Ligand_Coulomb>
1.07745082080834

> <r_psp_Ligand_Covalent>
25.8789094352177

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.23712013695398

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.1130027151981

> <r_psp_Ligand_vdW>
9.26872536845756

> <r_psp_Complex_Energy>
-34112.3844152879

> <r_psp_Complex_Coulomb>
-26452.8902642976

> <r_psp_Complex_Covalent>
4419.85910256239

> <r_psp_Complex_Hbond>
-550.097613588664

> <r_psp_Complex_Lipo>
-2173.85320118647

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5193.519373319

> <r_psp_Complex_vdW>
-4065.63053147104

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-45.4397652669431

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
6.33524585569467

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-8.50548303787946e-006

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.0850863981332

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
23.9373293274712

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-53.627044678376

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.60033349305799

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.40050023958698

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.48317489948867

> <r_i_glide_lipo>
-4.21127032928528

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.75846468426115

> <r_i_glide_erotb>
0.678279985404529

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1121

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   333.389

> <r_qp_dipole>
     9.416

> <r_qp_SASA>
   627.126

> <r_qp_FOSA>
   237.638

> <r_qp_FISA>
   109.792

> <r_qp_PISA>
   279.696

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1088.466

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0814597

> <r_qp_ACxDN^.5/SA>
   0.0101478

> <r_qp_glob>
   0.8159941

> <r_qp_QPpolrz>
    38.151

> <r_qp_QPlogPC16>
    11.500

> <r_qp_QPlogPoct>
    18.933

> <r_qp_QPlogPw>
    10.578

> <r_qp_QPlogPo/w>
     3.623

> <r_qp_QPlogS>
    -6.468

> <r_qp_CIQPlogS>
    -5.932

> <r_qp_QPlogHERG>
    -5.843

> <r_qp_QPPCaco>
   901.036

> <r_qp_QPlogBB>
    -0.717

> <r_qp_QPPMDCK>
   442.009

> <r_qp_QPlogKp>
    -2.270

> <r_qp_IP(eV)>
     8.505

> <r_qp_EA(eV)>
     0.818

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.517

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    81.640

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000610224981720229

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,713748
                    3D
 Structure written by MMmdl.
 44 47  0  0  1  0            999 V2000
   -3.3120    1.7086    0.2711 C   0  0  0  0  0  0
   -2.2537    0.8009    0.1544 C   0  0  0  0  0  0
   -0.8922    1.2126    0.0923 C   0  0  0  0  0  0
   -0.6088    2.5887    0.1593 C   0  0  0  0  0  0
   -1.6597    3.4963    0.2772 C   0  0  0  0  0  0
   -2.9810    3.0621    0.3318 C   0  0  0  0  0  0
   -0.0866    0.0227   -0.0280 C   0  0  0  0  0  0
   -0.9643   -1.0704   -0.0102 C   0  0  0  0  0  0
   -2.2484   -0.5714    0.0747 N   0  0  0  0  0  0
   -0.6765   -2.4836   -0.1614 C   0  0  0  0  0  0
   -1.6458   -3.3100    0.2822 N   0  0  0  0  0  0
    0.3872   -2.8773   -0.6420 O   0  0  0  0  0  0
   -1.6113   -4.7733    0.2433 C   0  0  0  0  0  0
   -2.6095   -5.4259    1.2305 C   0  0  0  0  0  0
   -2.6066   -6.9667    1.1880 C   0  0  0  0  0  0
   -2.7711   -7.5089   -0.2408 C   0  0  0  0  0  0
   -1.6972   -6.9361   -1.1797 C   0  0  0  0  0  0
   -1.6791   -5.3946   -1.1778 C   0  0  0  0  0  0
   -4.3417    1.3854    0.3153 H   0  0  0  0  0  0
    0.4098    2.9456    0.1202 H   0  0  0  0  0  0
   -1.4457    4.5539    0.3277 H   0  0  0  0  0  0
   -3.7705    3.7935    0.4245 H   0  0  0  0  0  0
   -3.0557   -1.1775    0.0731 H   0  0  0  0  0  0
   -2.5112   -2.9008    0.6014 H   0  0  0  0  0  0
   -0.6303   -5.0616    0.6301 H   0  0  0  0  0  0
   -2.4040   -5.0941    2.2494 H   0  0  0  0  0  0
   -3.6181   -5.0890    0.9851 H   0  0  0  0  0  0
   -1.6708   -7.3374    1.6092 H   0  0  0  0  0  0
   -3.4005   -7.3564    1.8264 H   0  0  0  0  0  0
   -2.7167   -8.5984   -0.2335 H   0  0  0  0  0  0
   -3.7628   -7.2548   -0.6184 H   0  0  0  0  0  0
   -0.7171   -7.3076   -0.8762 H   0  0  0  0  0  0
   -1.8579   -7.3028   -2.1944 H   0  0  0  0  0  0
   -2.5897   -5.0480   -1.6689 H   0  0  0  0  0  0
   -0.8422   -5.0503   -1.7867 H   0  0  0  0  0  0
    1.5155    2.2233   -3.0290 N   0  0  0  0  0  0
    1.8229    1.5333   -2.1526 C   0  0  0  0  0  0
    2.2089    0.6665   -1.0498 C   0  0  0  0  0  0
    1.3753    0.0002   -0.1284 C   0  0  0  0  0  0
    2.2265   -0.7106    0.7092 C   0  0  0  0  0  0
    3.5206   -0.5177    0.3618 O   0  0  0  0  0  0
    3.5073    0.3181   -0.7037 C   0  0  0  0  0  0
    2.0553   -1.3632    1.5526 H   0  0  0  0  0  0
    4.4744    0.5734   -1.1119 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  3  0  0  0
 37 38  1  0  0  0
 38 42  2  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 40 41  1  0  0  0
 40 43  1  0  0  0
 41 42  1  0  0  0
 42 44  1  0  0  0
M  END
> <s_m_entry_id>
7488

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34112.888060082

> <r_psp_Prime_Solv_GB>
-5192.91832461693

> <r_psp_Prime_Coulomb>
-26457.2339206321

> <r_psp_Prime_vdW>
-4064.393949602

> <r_psp_Prime_Covalent>
4421.93922182009

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.92916467607

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.099388387419

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
469.060186051181

> <r_psp_Prime_Bond_SGB>
49968.9510182764

> <r_psp_Prime_Angle_Covalent>
2225.01180969118

> <r_psp_Prime_Angle_SGB>
-21650.4351118

> <r_psp_Prime_Torsion_Covalent>
1727.86722607774

> <r_psp_Prime_NB14_LJ>
4236.27447675145

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25569.3616263573

> <r_psp_Prime_NB14_SGB>
-15625.2079521669

> <r_psp_Prime_NBShort_LJ>
-7885.49564725748

> <r_psp_Prime_NBShort_Lipo>
-2173.92916467607

> <r_psp_Prime_NBShort_Elec>
-53046.5841868803

> <r_psp_Prime_NBShort_SGB>
18019.8537032931

> <r_psp_Prime_NBLong_LJ>
-415.172779095975

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.98863989094

> <r_psp_Prime_NBLong_SGB>
-1165.80495271389

> <r_psp_Prime_Self_SGB>
-34740.2750295056

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
412

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKGMzQyNOKVtjSF1vW2NIXTMpYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
36.185395

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,713748-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1175

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.38781769656663

> <r_i_glide_ligand_efficiency>
-0.335512707862665

> <r_i_glide_ligand_efficiency_sa>
-0.981045108133644

> <r_i_glide_ligand_efficiency_ln>
-1.98816415669894

> <r_i_glide_gscore>
-8.38781769656663

> <r_i_glide_evdw>
-48.725959777832

> <r_i_glide_ecoul>
0.812024712562561

> <r_i_glide_energy>
-47.9139350652695

> <r_i_glide_einternal>
2.70328760147095

> <r_i_glide_emodel>
-70.2521450524979

> <i_i_glide_confnum>
27

> <i_i_glide_posenum>
35

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
713748

> <s_rge_R1_s_m_title>
713748

> <s_rge_R1_s_m_entry_id>
16941

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.509

> <s_rge_R1_s_m_smiles>
[*]c1c(C#N)coc1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
393

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
509

> <r_rge_R1_r_sd_MW>
93.0834

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
36.93

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.4481

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
N#Cc1ccoc1

> <i_rge_R1_i_sd_canvasUID>
453

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
N#Cc1ccoc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
bb76ed76a185cbd97c0be5678f876f0f269f9f80785efc06742f78be

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-40.6719551176866

> <r_psp_MMGBSA_dG_Bind_Coulomb>
3.68372065400763

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.47161367195986

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00178330423807438

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.0796104089914

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
24.3587241409459

> <r_psp_MMGBSA_dG_Bind_vdW>
-51.1046198712834

> <r_psp_Lig_Strain_Energy>
6.42418409528028

> <r_psp_Lig_Strain_Coulomb>
-2.1709593925379

> <r_psp_Lig_Strain_Covalent>
4.47181454007225

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.105936002868548

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
1.21075063387399

> <r_psp_Lig_Strain_vdW>
2.80664231100343

> <r_psp_Ligand_Energy>
23.034935769534

> <r_psp_Ligand_Coulomb>
-2.00182734307391

> <r_psp_Ligand_Covalent>
27.0610823267247

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.32492192959539

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.7252683952901

> <r_psp_Ligand_vdW>
10.0258711107686

> <r_psp_Complex_Energy>
-34112.888060082

> <r_psp_Complex_Coulomb>
-26457.2339206321

> <r_psp_Complex_Covalent>
4421.93922182009

> <r_psp_Complex_Hbond>
-550.099388387419

> <r_psp_Complex_Lipo>
-2173.92916467607

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5192.91832461693

> <r_psp_Complex_vdW>
-4064.393949602

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-47.0961392129175

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
5.85468004650829

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00178330423784701

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.1855464118548

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
23.1479735070734

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-53.9112621822915

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.62687820470746

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.4403173070612

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.64047220303224

> <r_i_glide_lipo>
-3.96900672832477

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.78259667163917

> <r_i_glide_erotb>
0.678279985404529

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1254

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   333.389

> <r_qp_dipole>
     8.819

> <r_qp_SASA>
   615.493

> <r_qp_FOSA>
   239.828

> <r_qp_FISA>
   109.508

> <r_qp_PISA>
   266.156

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1074.691

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0723654

> <r_qp_ACxDN^.5/SA>
   0.0103396

> <r_qp_glob>
   0.8243871

> <r_qp_QPpolrz>
    37.471

> <r_qp_QPlogPC16>
    11.275

> <r_qp_QPlogPoct>
    18.574

> <r_qp_QPlogPw>
    10.456

> <r_qp_QPlogPo/w>
     3.528

> <r_qp_QPlogS>
    -6.267

> <r_qp_CIQPlogS>
    -5.932

> <r_qp_QPlogHERG>
    -5.643

> <r_qp_QPPCaco>
   906.638

> <r_qp_QPlogBB>
    -0.692

> <r_qp_QPPMDCK>
   444.980

> <r_qp_QPlogKp>
    -2.312

> <r_qp_IP(eV)>
     8.462

> <r_qp_EA(eV)>
     0.610

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.486

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    82.404

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000879623483033182

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,715188
                    3D
 Structure written by MMmdl.
 49 52  0  0  1  0            999 V2000
   -3.3089   -1.4472   -0.2226 C   0  0  0  0  0  0
   -2.1676   -0.6393   -0.1690 C   0  0  0  0  0  0
   -0.8563   -1.1803   -0.0388 C   0  0  0  0  0  0
   -0.7069   -2.5758    0.0366 C   0  0  0  0  0  0
   -1.8427   -3.3816   -0.0143 C   0  0  0  0  0  0
   -3.1132   -2.8262   -0.1412 C   0  0  0  0  0  0
    0.0519   -0.0654   -0.0292 C   0  0  0  0  0  0
   -0.7053    1.1102   -0.1104 C   0  0  0  0  0  0
   -2.0245    0.7305   -0.2315 N   0  0  0  0  0  0
   -0.2978    2.4947   -0.2078 C   0  0  0  0  0  0
    0.9361    2.7456    0.2669 N   0  0  0  0  0  0
   -1.0442    3.3567   -0.6760 O   0  0  0  0  0  0
    1.6298    4.0321    0.2459 C   0  0  0  0  0  0
    2.7906    4.0984    1.2681 C   0  0  0  0  0  0
    3.5743    5.4251    1.2342 C   0  0  0  0  0  0
    4.0339    5.7924   -0.1860 C   0  0  0  0  0  0
    2.8463    5.8349   -1.1610 C   0  0  0  0  0  0
    2.0490    4.5161   -1.1681 C   0  0  0  0  0  0
   -4.3006   -1.0311   -0.3228 H   0  0  0  0  0  0
    0.2722   -3.0217    0.1331 H   0  0  0  0  0  0
   -1.7359   -4.4550    0.0445 H   0  0  0  0  0  0
   -3.9708   -3.4821   -0.1788 H   0  0  0  0  0  0
   -2.7627    1.4112   -0.3401 H   0  0  0  0  0  0
    1.4841    1.9591    0.5843 H   0  0  0  0  0  0
    0.9130    4.7757    0.6041 H   0  0  0  0  0  0
    2.4151    3.9265    2.2781 H   0  0  0  0  0  0
    3.4945    3.2932    1.0509 H   0  0  0  0  0  0
    2.9470    6.2255    1.6297 H   0  0  0  0  0  0
    4.4375    5.3615    1.8982 H   0  0  0  0  0  0
    4.5406    6.7581   -0.1746 H   0  0  0  0  0  0
    4.7691    5.0650   -0.5342 H   0  0  0  0  0  0
    2.1821    6.6559   -0.8858 H   0  0  0  0  0  0
    3.2009    6.0581   -2.1682 H   0  0  0  0  0  0
    2.6748    3.7499   -1.6289 H   0  0  0  0  0  0
    1.1727    4.6336   -1.8072 H   0  0  0  0  0  0
    1.6869   -0.6437    2.3128 O   0  0  0  0  0  0
    2.1226   -0.4053    1.1847 C   0  0  0  0  0  0
    3.4029   -0.1877    0.8146 N   0  0  0  0  0  0
    4.4325    0.2624    1.7453 C   0  0  0  0  0  0
    3.6431   -0.2731   -0.6082 C   0  0  0  0  0  0
    2.2420   -0.1847   -1.1561 C   0  0  0  0  0  0
    1.4255   -0.2004    0.0428 N   0  0  0  0  0  0
    4.0869    0.2650    2.7803 H   0  0  0  0  0  0
    4.7512    1.2737    1.4915 H   0  0  0  0  0  0
    5.3023   -0.3918    1.6824 H   0  0  0  0  0  0
    4.2655    0.5545   -0.9506 H   0  0  0  0  0  0
    4.1241   -1.2183   -0.8628 H   0  0  0  0  0  0
    2.0813    0.7413   -1.7103 H   0  0  0  0  0  0
    1.9861   -1.0213   -1.8075 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  2  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 39 43  1  0  0  0
 39 44  1  0  0  0
 39 45  1  0  0  0
 40 41  1  0  0  0
 40 46  1  0  0  0
 40 47  1  0  0  0
 41 42  1  0  0  0
 41 48  1  0  0  0
 41 49  1  0  0  0
M  END
> <s_m_entry_id>
7538

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34116.9575557517

> <r_psp_Prime_Solv_GB>
-5187.46953694834

> <r_psp_Prime_Coulomb>
-26455.5511091881

> <r_psp_Prime_vdW>
-4062.0167543487

> <r_psp_Prime_Covalent>
4407.03075433623

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2172.59216356524

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.106212050011

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.086771799092

> <r_psp_Prime_Bond_SGB>
49975.9322293565

> <r_psp_Prime_Angle_Covalent>
2222.59998112621

> <r_psp_Prime_Angle_SGB>
-21649.3689114977

> <r_psp_Prime_Torsion_Covalent>
1716.34400141093

> <r_psp_Prime_NB14_LJ>
4238.40433926588

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25617.645749932

> <r_psp_Prime_NB14_SGB>
-15639.9132804837

> <r_psp_Prime_NBShort_LJ>
-7884.96896619566

> <r_psp_Prime_NBShort_Lipo>
-2172.59216356524

> <r_psp_Prime_NBShort_Elec>
-53090.8356687084

> <r_psp_Prime_NBShort_SGB>
18032.3248021944

> <r_psp_Prime_NBLong_LJ>
-415.452127418923

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.6388095883

> <r_psp_Prime_NBLong_SGB>
-1161.82212985049

> <r_psp_Prime_Self_SGB>
-34744.6222466673

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
462

> <i_lp_mmshare_version>
53156

> <s_epik_input>
Tz1DMU4oW0NIM10pW0NIMl1bQ0gyXU4xYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
22.009841

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,715188-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1179

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-9.12670444915821

> <r_i_glide_ligand_efficiency>
-0.365068177966328

> <r_i_glide_ligand_efficiency_sa>
-1.06746582688525

> <r_i_glide_ligand_efficiency_ln>
-2.16330245971232

> <r_i_glide_gscore>
-9.12670444915821

> <r_i_glide_evdw>
-43.2623825073242

> <r_i_glide_ecoul>
-1.96014964580536

> <r_i_glide_energy>
-45.2225321531296

> <r_i_glide_einternal>
3.80566692352295

> <r_i_glide_emodel>
-64.5042617781956

> <i_i_glide_confnum>
38

> <i_i_glide_posenum>
338

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
715188

> <s_rge_R1_s_m_title>
715188

> <s_rge_R1_s_m_entry_id>
16945

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.510

> <s_rge_R1_s_m_smiles>
O=C1N([*])CCN1C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
394

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
510

> <r_rge_R1_r_sd_MW>
100.1191

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
32.34

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.1132

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
O=C1N(C)CCN1

> <i_rge_R1_i_sd_canvasUID>
454

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
O=C1N(C)CCN1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
60fabf98ed1f7ab85f6c14d4feaf1300bb83c6fb7b5f371ac31ea23f

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-43.0647980589201

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-7.00096690639475

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.22245379481592

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00860696682991602

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.7275598604156

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
31.3548597426343

> <r_psp_MMGBSA_dG_Bind_vdW>
-48.9049778626368

> <r_psp_Lig_Strain_Energy>
4.34857432080477

> <r_psp_Lig_Strain_Coulomb>
0.000858253442956425

> <r_psp_Lig_Strain_Covalent>
2.22265466292872

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.107355318123166

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.209240414186027

> <r_psp_Lig_Strain_vdW>
1.80846567212381

> <r_psp_Ligand_Energy>
21.3582830410275

> <r_psp_Ligand_Coulomb>
10.3656716613165

> <r_psp_Ligand_Covalent>
14.4017747200044

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.33997136733965

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.2726163283824

> <r_psp_Ligand_vdW>
10.2034243554288

> <r_psp_Complex_Energy>
-34116.9575557517

> <r_psp_Complex_Coulomb>
-26455.5511091881

> <r_psp_Complex_Covalent>
4407.03075433623

> <r_psp_Complex_Hbond>
-550.106212050011

> <r_psp_Complex_Lipo>
-2172.59216356524

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.46953694834

> <r_psp_Complex_vdW>
-4062.0167543487

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-47.4133723796695

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-7.00182515987763

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00860696682968864

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.8349151785337

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
31.1456193284503

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.7134435347648

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.72259192235681

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.58388788353521

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.2076476878211

> <r_i_glide_lipo>
-3.94945917357973

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-3.37375360042378

> <r_i_glide_erotb>
0.653649897082324

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
214

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   340.424

> <r_qp_dipole>
     4.902

> <r_qp_SASA>
   600.555

> <r_qp_FOSA>
   336.535

> <r_qp_FISA>
    97.288

> <r_qp_PISA>
   166.733

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1094.887

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0219481

> <r_qp_ACxDN^.5/SA>
   0.0105968

> <r_qp_glob>
   0.8554439

> <r_qp_QPpolrz>
    37.971

> <r_qp_QPlogPC16>
    10.732

> <r_qp_QPlogPoct>
    17.988

> <r_qp_QPlogPw>
     9.881

> <r_qp_QPlogPo/w>
     3.639

> <r_qp_QPlogS>
    -5.172

> <r_qp_CIQPlogS>
    -4.942

> <r_qp_QPlogHERG>
    -4.666

> <r_qp_QPPCaco>
  1183.915

> <r_qp_QPlogBB>
    -0.443

> <r_qp_QPPMDCK>
   593.746

> <r_qp_QPlogKp>
    -2.533

> <r_qp_IP(eV)>
     8.472

> <r_qp_EA(eV)>
     0.557

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.598

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    78.954

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
8

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00671274764233564

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,715188
                    3D
 Structure written by MMmdl.
 49 52  0  0  1  0            999 V2000
   -3.2500    1.7024    0.0650 C   0  0  0  0  0  0
   -2.1918    0.7870    0.0463 C   0  0  0  0  0  0
   -0.8269    1.1888    0.0489 C   0  0  0  0  0  0
   -0.5405    2.5650    0.0874 C   0  0  0  0  0  0
   -1.5900    3.4815    0.1077 C   0  0  0  0  0  0
   -2.9150    3.0558    0.0945 C   0  0  0  0  0  0
   -0.0160   -0.0033    0.0064 C   0  0  0  0  0  0
   -0.9035   -1.0898    0.0279 C   0  0  0  0  0  0
   -2.1885   -0.5858    0.0338 N   0  0  0  0  0  0
   -0.6065   -2.5120    0.0603 C   0  0  0  0  0  0
   -1.6802   -3.3271   -0.0036 N   0  0  0  0  0  0
    0.5507   -2.9281    0.1276 O   0  0  0  0  0  0
   -1.6508   -4.7913    0.0161 C   0  0  0  0  0  0
   -1.1963   -5.4246    1.3590 C   0  0  0  0  0  0
   -1.2261   -6.9661    1.3570 C   0  0  0  0  0  0
   -2.5751   -7.5244    0.8763 C   0  0  0  0  0  0
   -2.9467   -6.9677   -0.5075 C   0  0  0  0  0  0
   -2.9513   -5.4266   -0.5334 C   0  0  0  0  0  0
   -4.2823    1.3848    0.0616 H   0  0  0  0  0  0
    0.4796    2.9173    0.1021 H   0  0  0  0  0  0
   -1.3712    4.5389    0.1340 H   0  0  0  0  0  0
   -3.7038    3.7937    0.1114 H   0  0  0  0  0  0
   -2.9979   -1.1889    0.0420 H   0  0  0  0  0  0
   -2.5977   -2.9090    0.0326 H   0  0  0  0  0  0
   -0.8867   -5.0849   -0.7084 H   0  0  0  0  0  0
   -0.1907   -5.0917    1.6189 H   0  0  0  0  0  0
   -1.8580   -5.0769    2.1539 H   0  0  0  0  0  0
   -0.4299   -7.3404    0.7114 H   0  0  0  0  0  0
   -1.0046   -7.3421    2.3568 H   0  0  0  0  0  0
   -2.5351   -8.6138    0.8405 H   0  0  0  0  0  0
   -3.3549   -7.2701    1.5961 H   0  0  0  0  0  0
   -2.2367   -7.3379   -1.2488 H   0  0  0  0  0  0
   -3.9240   -7.3466   -0.8095 H   0  0  0  0  0  0
   -3.7930   -5.0865    0.0725 H   0  0  0  0  0  0
   -3.1372   -5.0846   -1.5527 H   0  0  0  0  0  0
    2.2888    2.2769   -1.6378 O   0  0  0  0  0  0
    2.2973    1.1197   -2.0547 C   0  0  0  0  0  0
    2.0770   -0.0214   -1.3542 N   0  0  0  0  0  0
    1.5086   -0.0099   -0.0002 C   0  0  0  0  0  0
    1.9976   -1.2114   -2.1817 C   0  0  0  0  0  0
    2.4597   -0.6948   -3.5145 C   0  0  0  0  0  0
    2.2788    0.7270   -3.3417 N   0  0  0  0  0  0
    1.8892    0.8533    0.5483 H   0  0  0  0  0  0
    1.9042   -0.8725    0.5352 H   0  0  0  0  0  0
    2.6509   -1.9937   -1.7937 H   0  0  0  0  0  0
    0.9743   -1.5844   -2.2313 H   0  0  0  0  0  0
    3.5108   -0.9242   -3.6988 H   0  0  0  0  0  0
    1.8691   -1.0615   -4.3546 H   0  0  0  0  0  0
    2.6589    1.3297   -4.0571 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  2  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 39 43  1  0  0  0
 39 44  1  0  0  0
 40 41  1  0  0  0
 40 45  1  0  0  0
 40 46  1  0  0  0
 41 42  1  0  0  0
 41 47  1  0  0  0
 41 48  1  0  0  0
 42 49  1  0  0  0
M  END
> <s_m_entry_id>
7444

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34135.3229660212

> <r_psp_Prime_Solv_GB>
-5194.89630932359

> <r_psp_Prime_Coulomb>
-26470.7036027998

> <r_psp_Prime_vdW>
-4066.21342417498

> <r_psp_Prime_Covalent>
4416.09891488262

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.06336707343

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.292643544435

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.609852452136

> <r_psp_Prime_Bond_SGB>
49979.7907146664

> <r_psp_Prime_Angle_Covalent>
2226.30813963029

> <r_psp_Prime_Angle_SGB>
-21657.8018823872

> <r_psp_Prime_Torsion_Covalent>
1722.1809228002

> <r_psp_Prime_NB14_LJ>
4237.69610273971

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25578.4802497061

> <r_psp_Prime_NB14_SGB>
-15627.7297630371

> <r_psp_Prime_NBShort_LJ>
-7888.79055133083

> <r_psp_Prime_NBShort_Lipo>
-2173.06336707343

> <r_psp_Prime_NBShort_Elec>
-53066.4883758456

> <r_psp_Prime_NBShort_SGB>
18025.5300713528

> <r_psp_Prime_NBLong_LJ>
-415.118975583856

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.30452333972

> <r_psp_Prime_NBLong_SGB>
-1168.54253976594

> <r_psp_Prime_Self_SGB>
-34746.1429101527

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
368

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdTihDMz1PKVtDSDJdW0NIMl1bTkhdMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0001

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0001

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
29.660359

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,715188-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1178

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.51796824735566

> <r_i_glide_ligand_efficiency>
-0.340718729894226

> <r_i_glide_ligand_efficiency_sa>
-0.996267608883122

> <r_i_glide_ligand_efficiency_ln>
-2.01901373753321

> <r_i_glide_gscore>
-8.51796824735566

> <r_i_glide_evdw>
-46.9705238342285

> <r_i_glide_ecoul>
-0.789689838886261

> <r_i_glide_energy>
-47.7602136731148

> <r_i_glide_einternal>
4.31042909622192

> <r_i_glide_emodel>
-68.9681152615097

> <i_i_glide_confnum>
58

> <i_i_glide_posenum>
32

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
715188

> <s_rge_R1_s_m_title>
715188

> <s_rge_R1_s_m_entry_id>
16944

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.510

> <s_rge_R1_s_m_smiles>
[*]CN(C1=O)CCN1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
394

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
510

> <r_rge_R1_r_sd_MW>
100.1191

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
32.34

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.1132

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
O=C1N(C)CCN1

> <i_rge_R1_i_sd_canvasUID>
454

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
O=C1N(C)CCN1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
f1afb00e0772fd9c23efbf9078a3bae2d5d54764c65da9e9799c3fb5

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-45.2168769609052

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-0.120772779813706

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.39724206107348

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.195038461253944

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.0951982457477

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
25.1906153914861

> <r_psp_MMGBSA_dG_Bind_vdW>
-53.3937249265755

> <r_psp_Lig_Strain_Energy>
8.65481222704656

> <r_psp_Lig_Strain_Coulomb>
3.25721210608372

> <r_psp_Lig_Strain_Covalent>
4.39744292918563

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.210519303568736

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.23094838774051

> <r_psp_Lig_Strain_vdW>
2.02058627594895

> <r_psp_Ligand_Energy>
5.14495167353948

> <r_psp_Ligand_Coulomb>
-11.6670160770003

> <r_psp_Ligand_Covalent>
21.2951470001421

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.44353649019787

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-13.5351443524871

> <r_psp_Ligand_vdW>
10.4955015930828

> <r_psp_Complex_Energy>
-34135.3229660212

> <r_psp_Complex_Coulomb>
-26470.7036027998

> <r_psp_Complex_Covalent>
4416.09891488262

> <r_psp_Complex_Hbond>
-550.292643544435

> <r_psp_Complex_Lipo>
-2173.06336707343

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5194.89630932359

> <r_psp_Complex_vdW>
-4066.21342417498

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-53.8716891879012

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.37798488593762

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.195038461253716

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.3057175493113

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
26.4215637792286

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-55.414311202529

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.80867507843621

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.71301261765431

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.717754880192

> <r_i_glide_lipo>
-4.44920846005513

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.39152869919278

> <r_i_glide_erotb>
0.817062371352904

> <r_i_glide_esite>
-0.0273137919162918

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1044

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   340.424

> <r_qp_dipole>
     7.904

> <r_qp_SASA>
   622.373

> <r_qp_FOSA>
   353.653

> <r_qp_FISA>
   105.826

> <r_qp_PISA>
   162.894

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1103.419

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0566150

> <r_qp_ACxDN^.5/SA>
   0.0125234

> <r_qp_glob>
   0.8297390

> <r_qp_QPpolrz>
    36.992

> <r_qp_QPlogPC16>
    11.031

> <r_qp_QPlogPoct>
    19.453

> <r_qp_QPlogPw>
    10.989

> <r_qp_QPlogPo/w>
     3.416

> <r_qp_QPlogS>
    -5.051

> <r_qp_CIQPlogS>
    -4.839

> <r_qp_QPlogHERG>
    -5.064

> <r_qp_QPPCaco>
   982.548

> <r_qp_QPlogBB>
    -0.702

> <r_qp_QPPMDCK>
   485.384

> <r_qp_QPlogKp>
    -2.512

> <r_qp_IP(eV)>
     8.413

> <r_qp_EA(eV)>
     0.470

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.436

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    89.087

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
8

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00931564327547495

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,716391
                    3D
 Structure written by MMmdl.
 46 49  0  0  1  0            999 V2000
   -3.3005    1.7201    0.2349 C   0  0  0  0  0  0
   -2.2413    0.8089    0.1576 C   0  0  0  0  0  0
   -0.8779    1.2180    0.1304 C   0  0  0  0  0  0
   -0.5929    2.5936    0.1930 C   0  0  0  0  0  0
   -1.6448    3.5044    0.2715 C   0  0  0  0  0  0
   -2.9683    3.0735    0.2907 C   0  0  0  0  0  0
   -0.0730    0.0268    0.0425 C   0  0  0  0  0  0
   -0.9507   -1.0650    0.0401 C   0  0  0  0  0  0
   -2.2360   -0.5646    0.0906 N   0  0  0  0  0  0
   -0.6579   -2.4779   -0.1032 C   0  0  0  0  0  0
   -1.6388   -3.3061    0.3108 N   0  0  0  0  0  0
    0.4174   -2.8701   -0.5590 O   0  0  0  0  0  0
   -1.6057   -4.7692    0.2575 C   0  0  0  0  0  0
   -2.6189   -5.4317    1.2224 C   0  0  0  0  0  0
   -2.6153   -6.9721    1.1641 C   0  0  0  0  0  0
   -2.7513   -7.5023   -0.2726 C   0  0  0  0  0  0
   -1.6639   -6.9167   -1.1878 C   0  0  0  0  0  0
   -1.6534   -5.3754   -1.1709 C   0  0  0  0  0  0
   -4.3318    1.3995    0.2527 H   0  0  0  0  0  0
    0.4271    2.9473    0.1842 H   0  0  0  0  0  0
   -1.4298    4.5620    0.3190 H   0  0  0  0  0  0
   -3.7586    3.8074    0.3522 H   0  0  0  0  0  0
   -3.0437   -1.1700    0.0729 H   0  0  0  0  0  0
   -2.5063   -2.8982    0.6259 H   0  0  0  0  0  0
   -0.6300   -5.0623    0.6542 H   0  0  0  0  0  0
   -2.4279   -5.1104    2.2475 H   0  0  0  0  0  0
   -3.6238   -5.0917    0.9666 H   0  0  0  0  0  0
   -1.6888   -7.3473    1.6013 H   0  0  0  0  0  0
   -3.4225   -7.3666    1.7827 H   0  0  0  0  0  0
   -2.6907   -8.5914   -0.2743 H   0  0  0  0  0  0
   -3.7374   -7.2506   -0.6660 H   0  0  0  0  0  0
   -0.6876   -7.2868   -0.8711 H   0  0  0  0  0  0
   -1.8050   -7.2750   -2.2083 H   0  0  0  0  0  0
   -2.5593   -5.0280   -1.6704 H   0  0  0  0  0  0
   -0.8108   -5.0207   -1.7658 H   0  0  0  0  0  0
    2.0564    1.6506   -1.9413 C   0  0  0  0  0  0
    2.3184    0.6909   -0.8032 C   0  0  0  0  0  0
    3.5597    0.1879   -0.3931 C   0  0  0  0  0  0
    3.3378   -0.7070    0.6346 C   0  0  0  0  0  0
    2.0092   -0.8183    0.8594 O   0  0  0  0  0  0
    1.3834    0.0051   -0.0233 C   0  0  0  0  0  0
    2.7988    1.5439   -2.7326 H   0  0  0  0  0  0
    2.0816    2.6893   -1.6125 H   0  0  0  0  0  0
    1.0890    1.4703   -2.4107 H   0  0  0  0  0  0
    4.5219    0.4582   -0.8022 H   0  0  0  0  0  0
    3.9839   -1.3170    1.2484 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 41  2  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 45  1  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 40 41  1  0  0  0
M  END
> <s_m_entry_id>
7896

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34123.465947986

> <r_psp_Prime_Solv_GB>
-5190.76464206161

> <r_psp_Prime_Coulomb>
-26462.7022229858

> <r_psp_Prime_vdW>
-4063.94354120234

> <r_psp_Prime_Covalent>
4416.11149323585

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.81673606713

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.097764917454

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.790626648128

> <r_psp_Prime_Bond_SGB>
49972.6363308034

> <r_psp_Prime_Angle_Covalent>
2224.69663603233

> <r_psp_Prime_Angle_SGB>
-21654.2660910835

> <r_psp_Prime_Torsion_Covalent>
1723.6242305554

> <r_psp_Prime_NB14_LJ>
4236.14976538088

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25580.0780479324

> <r_psp_Prime_NB14_SGB>
-15628.9441229581

> <r_psp_Prime_NBShort_LJ>
-7885.05446270425

> <r_psp_Prime_NBShort_Lipo>
-2175.81673606713

> <r_psp_Prime_NBShort_Elec>
-53061.57186524

> <r_psp_Prime_NBShort_SGB>
18025.606063913

> <r_psp_Prime_NBLong_LJ>
-415.038843878966

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.79159432176

> <r_psp_Prime_NBLong_SGB>
-1164.17078416201

> <r_psp_Prime_Self_SGB>
-34741.6260385746

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
820

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11jMVtjSF1bY0hdb2MxLWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
29.845926

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,716391-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1738

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-7.98112507918966

> <r_i_glide_ligand_efficiency>
-0.332546878299569

> <r_i_glide_ligand_efficiency_sa>
-0.959231183653085

> <r_i_glide_ligand_efficiency_ln>
-1.91024946141611

> <r_i_glide_gscore>
-7.98112507918966

> <r_i_glide_evdw>
-39.9715118408203

> <r_i_glide_ecoul>
0.25368469953537

> <r_i_glide_energy>
-39.7178271412849

> <r_i_glide_einternal>
1.11604332923889

> <r_i_glide_emodel>
-58.0402212891422

> <i_i_glide_confnum>
30

> <i_i_glide_posenum>
271

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
716391

> <s_rge_R1_s_m_title>
716391

> <s_rge_R1_s_m_entry_id>
17440

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.753

> <s_rge_R1_s_m_smiles>
[*]c1c(C)cco1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
612

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
753

> <r_rge_R1_r_sd_MW>
82.1005

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
13.14

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.0554

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1ccoc1

> <i_rge_R1_i_sd_canvasUID>
694

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1ccoc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
6df2f22002bb3f7d76e624c986e0c824273d80f8da100e53c064c9db

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-39.1494648483495

> <r_psp_MMGBSA_dG_Bind_Coulomb>
4.20154679944244

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.4962308160666

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.000159834273176784

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.7553423497088

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
26.9245770455873

> <r_psp_MMGBSA_dG_Bind_vdW>
-50.0163173253773

> <r_psp_Lig_Strain_Energy>
4.62938493687564

> <r_psp_Lig_Strain_Coulomb>
-1.1294964934169

> <r_psp_Lig_Strain_Covalent>
3.49643168417959

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.04583912843765

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.775238127488549

> <r_psp_Lig_Strain_vdW>
1.53305074706205

> <r_psp_Ligand_Energy>
10.9345575961271

> <r_psp_Ligand_Coulomb>
-7.98795584223772

> <r_psp_Ligand_Covalent>
22.208736598377

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.53676137993785

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.1374387446047

> <r_psp_Ligand_vdW>
9.38797696453034

> <r_psp_Complex_Energy>
-34123.465947986

> <r_psp_Complex_Coulomb>
-26462.7022229858

> <r_psp_Complex_Covalent>
4416.11149323585

> <r_psp_Complex_Hbond>
-550.097764917454

> <r_psp_Complex_Lipo>
-2175.81673606713

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.76464206161

> <r_psp_Complex_vdW>
-4063.94354120234

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-43.7788497851725

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
5.33104329281923

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.000159834272949411

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.7095032212665

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
26.1493389181005

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-51.5493680724439

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.63122770201456

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.44684155302184

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.37026339009354

> <r_i_glide_lipo>
-4.40230931640954

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.33791588789403

> <r_i_glide_erotb>
0.719623012224615

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1867

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   322.406

> <r_qp_dipole>
     6.155

> <r_qp_SASA>
   611.927

> <r_qp_FOSA>
   309.619

> <r_qp_FISA>
    44.000

> <r_qp_PISA>
   258.308

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1076.545

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0351914

> <r_qp_ACxDN^.5/SA>
   0.0069333

> <r_qp_glob>
   0.8301447

> <r_qp_QPpolrz>
    38.112

> <r_qp_QPlogPC16>
    10.783

> <r_qp_QPlogPoct>
    17.197

> <r_qp_QPlogPw>
     8.691

> <r_qp_QPlogPo/w>
     4.563

> <r_qp_QPlogS>
    -5.807

> <r_qp_CIQPlogS>
    -5.249

> <r_qp_QPlogHERG>
    -5.512

> <r_qp_QPPCaco>
  3790.086

> <r_qp_QPlogBB>
     0.017

> <r_qp_QPPMDCK>
  2088.339

> <r_qp_QPlogKp>
    -1.228

> <r_qp_IP(eV)>
     8.124

> <r_qp_EA(eV)>
     0.553

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.787

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    55.855

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0297364911923124

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,718825
                    3D
 Structure written by MMmdl.
 45 48  0  0  1  0            999 V2000
   -3.2833   -1.6904    0.1648 C   0  0  0  0  0  0
   -2.2276   -0.7751    0.0885 C   0  0  0  0  0  0
   -0.8631   -1.1787    0.0471 C   0  0  0  0  0  0
   -0.5737   -2.5547    0.0920 C   0  0  0  0  0  0
   -1.6221   -3.4696    0.1704 C   0  0  0  0  0  0
   -2.9466   -3.0431    0.2046 C   0  0  0  0  0  0
   -0.0604    0.0169   -0.0335 C   0  0  0  0  0  0
   -0.9455    1.1053   -0.0240 C   0  0  0  0  0  0
   -2.2280    0.5983    0.0331 N   0  0  0  0  0  0
   -0.6686    2.5215   -0.1656 C   0  0  0  0  0  0
   -1.6387    3.3373    0.2956 N   0  0  0  0  0  0
    0.3838    2.9275   -0.6602 O   0  0  0  0  0  0
   -1.6189    4.8013    0.2593 C   0  0  0  0  0  0
   -1.7135    5.4250   -1.1592 C   0  0  0  0  0  0
   -1.7439    6.9662   -1.1564 C   0  0  0  0  0  0
   -2.8100    7.5280   -0.2025 C   0  0  0  0  0  0
   -2.6229    6.9838    1.2227 C   0  0  0  0  0  0
   -2.6084    5.4428    1.2623 C   0  0  0  0  0  0
   -4.3154   -1.3730    0.1926 H   0  0  0  0  0  0
    0.4470   -2.9063    0.0692 H   0  0  0  0  0  0
   -1.4040   -4.5271    0.2057 H   0  0  0  0  0  0
   -3.7341   -3.7802    0.2647 H   0  0  0  0  0  0
   -3.0384    1.2001    0.0244 H   0  0  0  0  0  0
   -2.4940    2.9191    0.6302 H   0  0  0  0  0  0
   -0.6348    5.0982    0.6314 H   0  0  0  0  0  0
   -0.8829    5.0894   -1.7812 H   0  0  0  0  0  0
   -2.6283    5.0719   -1.6381 H   0  0  0  0  0  0
   -0.7633    7.3447   -0.8638 H   0  0  0  0  0  0
   -1.9198    7.3349   -2.1676 H   0  0  0  0  0  0
   -2.7639    8.6177   -0.1935 H   0  0  0  0  0  0
   -3.8044    7.2670   -0.5682 H   0  0  0  0  0  0
   -1.6870    7.3641    1.6352 H   0  0  0  0  0  0
   -3.4144    7.3627    1.8705 H   0  0  0  0  0  0
   -3.6170    5.0956    1.0319 H   0  0  0  0  0  0
   -2.3845    5.1116    2.2774 H   0  0  0  0  0  0
    5.7587   -1.4463   -1.6478 N   0  0  0  0  0  0
    4.7761   -1.0168   -1.2134 C   0  0  0  0  0  0
    3.5430   -0.4776   -0.6678 C   0  0  0  0  0  0
    2.2113   -0.7986   -0.8946 C   0  0  0  0  0  0
    1.3990    0.0325   -0.1045 C   0  0  0  0  0  0
    2.2703    0.8526    0.6041 C   0  0  0  0  0  0
    3.5566    0.5380    0.2515 N   0  0  0  0  0  0
    4.3871    0.9833    0.6147 H   0  0  0  0  0  0
    1.8568   -1.5626   -1.5712 H   0  0  0  0  0  0
    2.0826    1.6343    1.3255 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  3  0  0  0
 37 38  1  0  0  0
 38 42  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 39 44  1  0  0  0
 40 41  2  0  0  0
 41 42  1  0  0  0
 41 45  1  0  0  0
 42 43  1  0  0  0
M  END
> <s_m_entry_id>
7448

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34123.0807236928

> <r_psp_Prime_Solv_GB>
-5185.63116767684

> <r_psp_Prime_Coulomb>
-26473.4824564939

> <r_psp_Prime_vdW>
-4064.84777423905

> <r_psp_Prime_Covalent>
4419.10707992741

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2171.87233937026

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.101531852571

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.671344546149

> <r_psp_Prime_Bond_SGB>
49966.0528411417

> <r_psp_Prime_Angle_Covalent>
2224.78109643144

> <r_psp_Prime_Angle_SGB>
-21650.8876368059

> <r_psp_Prime_Torsion_Covalent>
1726.65463894982

> <r_psp_Prime_NB14_LJ>
4236.19853680333

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25560.6179199083

> <r_psp_Prime_NB14_SGB>
-15618.620692543

> <r_psp_Prime_NBShort_LJ>
-7886.12003498414

> <r_psp_Prime_NBShort_Lipo>
-2171.87233937026

> <r_psp_Prime_NBShort_Elec>
-53050.1686669723

> <r_psp_Prime_NBShort_SGB>
18017.3653740389

> <r_psp_Prime_NBLong_LJ>
-414.926276058248

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.06829057018

> <r_psp_Prime_NBLong_SGB>
-1160.40567670797

> <r_psp_Prime_Self_SGB>
-34739.1353768006

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
372

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKFtjSF1bbkhdMylbY0hdYzNDI04pYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_epik_Ionization_Penalty>
  0.1786

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.1786

> <r_epik_State_Penalty>
  0.1681

> <r_epik_Charging_Adjusted_Penalty>
0.168106036908039

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
33.684178

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,718825-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1181

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-9.09456622330282

> <r_i_glide_ligand_efficiency>
-0.363782648932113

> <r_i_glide_ligand_efficiency_sa>
-1.06370691719025

> <r_i_glide_ligand_efficiency_ln>
-2.15568473707968

> <r_i_glide_gscore>
-9.26266622330282

> <r_i_glide_evdw>
-48.2077598571777

> <r_i_glide_ecoul>
-0.516600251197815

> <r_i_glide_energy>
-48.7243601083755

> <r_i_glide_einternal>
3.91131973266602

> <r_i_glide_emodel>
-71.3571800652427

> <i_i_glide_confnum>
13

> <i_i_glide_posenum>
143

> <r_i_glide_eff_state_penalty>
0.1681

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
718825

> <s_rge_R1_s_m_title>
718825

> <s_rge_R1_s_m_entry_id>
16947

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.511

> <s_rge_R1_s_m_smiles>
[*]c1cc(C#N)[nH]c1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
395

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
511

> <r_rge_R1_r_sd_MW>
92.0987

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
39.58

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.5782

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
N#Cc1ccc[nH]1

> <i_rge_R1_i_sd_canvasUID>
455

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
N#Cc1ccc[nH]1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
73815604e8a1483efab2588f5c6564bf4182dbda80322a8d1b97185d

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-38.5299872089818

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-1.73899153871025

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.5710907794728

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00392676938963632

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.2880439112341

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
33.7013523581672

> <r_psp_MMGBSA_dG_Bind_vdW>
-51.7714681271941

> <r_psp_Lig_Strain_Energy>
4.03794981850572

> <r_psp_Lig_Strain_Coulomb>
1.1225157943295

> <r_psp_Lig_Strain_Covalent>
1.57129164758491

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.00222560897837853

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.0375171927304052

> <r_psp_Lig_Strain_vdW>
1.30439957488247

> <r_psp_Ligand_Energy>
10.7003042500143

> <r_psp_Ligand_Coulomb>
-12.8276510121774

> <r_psp_Ligand_Covalent>
27.1294633265238

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.05966312154375

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.780739672419

> <r_psp_Ligand_vdW>
10.2388947296307

> <r_psp_Complex_Energy>
-34123.0807236928

> <r_psp_Complex_Coulomb>
-26473.4824564939

> <r_psp_Complex_Covalent>
4419.10707992741

> <r_psp_Complex_Hbond>
-550.101531852571

> <r_psp_Complex_Lipo>
-2171.87233937026

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5185.63116767684

> <r_psp_Complex_vdW>
-4064.84777423905

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-42.5679370274374

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-2.86150733307659

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00392676938940895

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.2902695202079

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
33.6638351654383

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-53.0758677020808

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.54119948835927

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.31179923253891

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.13276161907075

> <r_i_glide_lipo>
-4.96868662187607

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.48794033183514

> <r_i_glide_erotb>
0.68183876094695

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
231

> <i_qp_#stars>
2

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   332.404

> <r_qp_dipole>
    10.761

> <r_qp_SASA>
   647.417

> <r_qp_FOSA>
   239.687

> <r_qp_FISA>
   148.462

> <r_qp_PISA>
   259.268

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1107.836

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.1045229

> <r_qp_ACxDN^.5/SA>
   0.0107013

> <r_qp_glob>
   0.7997694

> <r_qp_QPpolrz>
    38.731

> <r_qp_QPlogPC16>
    12.045

> <r_qp_QPlogPoct>
    20.736

> <r_qp_QPlogPw>
    11.723

> <r_qp_QPlogPo/w>
     3.426

> <r_qp_QPlogS>
    -6.768

> <r_qp_CIQPlogS>
    -5.980

> <r_qp_QPlogHERG>
    -6.008

> <r_qp_QPPCaco>
   387.290

> <r_qp_QPlogBB>
    -1.165

> <r_qp_QPPMDCK>
   177.446

> <r_qp_QPlogKp>
    -3.054

> <r_qp_IP(eV)>
     8.230

> <r_qp_EA(eV)>
     0.507

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.546

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
    93.325

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    87.126

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
5.00634339487357e-005

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,718825
                    3D
 Structure written by MMmdl.
 45 48  0  0  1  0            999 V2000
   -3.3061    1.7124   -0.2547 C   0  0  0  0  0  0
   -2.2497    0.8015   -0.1435 C   0  0  0  0  0  0
   -0.8866    1.2095   -0.0904 C   0  0  0  0  0  0
   -0.5995    2.5846   -0.1615 C   0  0  0  0  0  0
   -1.6484    3.4951   -0.2743 C   0  0  0  0  0  0
   -2.9714    3.0649   -0.3193 C   0  0  0  0  0  0
   -0.0841    0.0175    0.0267 C   0  0  0  0  0  0
   -0.9647   -1.0728    0.0162 C   0  0  0  0  0  0
   -2.2479   -0.5708   -0.0624 N   0  0  0  0  0  0
   -0.6792   -2.4858    0.1708 C   0  0  0  0  0  0
   -1.6450   -3.3125   -0.2802 N   0  0  0  0  0  0
    0.3799   -2.8793    0.6616 O   0  0  0  0  0  0
   -1.6102   -4.7759   -0.2391 C   0  0  0  0  0  0
   -1.6947   -5.3952    1.1820 C   0  0  0  0  0  0
   -1.7104   -6.9368    1.1852 C   0  0  0  0  0  0
   -2.7718   -7.5128    0.2341 C   0  0  0  0  0  0
   -2.5925   -6.9716   -1.1933 C   0  0  0  0  0  0
   -2.5957   -5.4307   -1.2374 C   0  0  0  0  0  0
   -4.3370    1.3924   -0.2921 H   0  0  0  0  0  0
    0.4203    2.9385   -0.1301 H   0  0  0  0  0  0
   -1.4318    4.5519   -0.3279 H   0  0  0  0  0  0
   -3.7593    3.7986   -0.4073 H   0  0  0  0  0  0
   -3.0569   -1.1748   -0.0559 H   0  0  0  0  0  0
   -2.5079   -2.9035   -0.6064 H   0  0  0  0  0  0
   -0.6242   -5.0643   -0.6131 H   0  0  0  0  0  0
   -0.8652   -5.0492    1.8001 H   0  0  0  0  0  0
   -2.6113   -5.0493    1.6622 H   0  0  0  0  0  0
   -0.7264   -7.3070    0.8935 H   0  0  0  0  0  0
   -1.8823   -7.3030    2.1981 H   0  0  0  0  0  0
   -2.7147   -8.6020    0.2288 H   0  0  0  0  0  0
   -3.7685   -7.2609    0.6001 H   0  0  0  0  0  0
   -1.6529   -7.3427   -1.6059 H   0  0  0  0  0  0
   -3.3803   -7.3618   -1.8388 H   0  0  0  0  0  0
   -3.6074   -5.0939   -1.0048 H   0  0  0  0  0  0
   -2.3782   -5.0997   -2.2541 H   0  0  0  0  0  0
    1.6618    2.2898    3.0024 N   0  0  0  0  0  0
    1.8992    1.5739    2.1251 C   0  0  0  0  0  0
    2.1972    0.6748    1.0213 C   0  0  0  0  0  0
    1.3769   -0.0088    0.1178 C   0  0  0  0  0  0
    2.2323   -0.7450   -0.7198 C   0  0  0  0  0  0
    3.5392   -0.5094   -0.3300 C   0  0  0  0  0  0
    3.4994    0.3557    0.7296 N   0  0  0  0  0  0
    4.3071    0.7057    1.2252 H   0  0  0  0  0  0
    1.9216   -1.3879   -1.5304 H   0  0  0  0  0  0
    4.4821   -0.8773   -0.7066 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  3  0  0  0
 37 38  1  0  0  0
 38 42  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 40 41  2  0  0  0
 40 44  1  0  0  0
 41 42  1  0  0  0
 41 45  1  0  0  0
 42 43  1  0  0  0
M  END
> <s_m_entry_id>
7472

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34116.7315356087

> <r_psp_Prime_Solv_GB>
-5190.6192786004

> <r_psp_Prime_Coulomb>
-26467.962324747

> <r_psp_Prime_vdW>
-4060.98392593102

> <r_psp_Prime_Covalent>
4420.98253415366

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2171.79785612653

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.098150369893

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
469.010119671516

> <r_psp_Prime_Bond_SGB>
49971.3933086561

> <r_psp_Prime_Angle_Covalent>
2224.59444139791

> <r_psp_Prime_Angle_SGB>
-21650.8620055533

> <r_psp_Prime_Torsion_Covalent>
1727.37797308424

> <r_psp_Prime_NB14_LJ>
4235.55189389909

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25563.9768354005

> <r_psp_Prime_NB14_SGB>
-15623.6007801522

> <r_psp_Prime_NBShort_LJ>
-7881.80019883113

> <r_psp_Prime_NBShort_Lipo>
-2171.79785612653

> <r_psp_Prime_NBShort_Elec>
-53053.1073970579

> <r_psp_Prime_NBShort_SGB>
18021.1365020832

> <r_psp_Prime_NBLong_LJ>
-414.735620998977

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1021.16823691039

> <r_psp_Prime_NBLong_SGB>
-1165.75979368778

> <r_psp_Prime_Self_SGB>
-34742.9265099464

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
396

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKGMzQyNOKVtjSF1bY0hdW25IXTMpYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_epik_Ionization_Penalty>
  0.1786

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.1786

> <r_epik_State_Penalty>
  0.1681

> <r_epik_Charging_Adjusted_Penalty>
0.168106036908039

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.825744

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,718825-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1180

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.63603795881686

> <r_i_glide_ligand_efficiency>
-0.345441518352674

> <r_i_glide_ligand_efficiency_sa>
-1.01007712609463

> <r_i_glide_ligand_efficiency_ln>
-2.04699979741325

> <r_i_glide_gscore>
-8.80413795881686

> <r_i_glide_evdw>
-44.5037498474121

> <r_i_glide_ecoul>
-1.15235495567322

> <r_i_glide_energy>
-45.6561048030853

> <r_i_glide_einternal>
3.82955980300903

> <r_i_glide_emodel>
-68.0489514018001

> <i_i_glide_confnum>
9

> <i_i_glide_posenum>
317

> <r_i_glide_eff_state_penalty>
0.1681

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
718825

> <s_rge_R1_s_m_title>
718825

> <s_rge_R1_s_m_entry_id>
16946

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.511

> <s_rge_R1_s_m_smiles>
[*]c1c(C#N)[nH]cc1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
395

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
511

> <r_rge_R1_r_sd_MW>
92.0987

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
39.58

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.5782

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
N#Cc1ccc[nH]1

> <i_rge_R1_i_sd_canvasUID>
455

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
N#Cc1ccc[nH]1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
0ff1740d1b25b0071cc0cabc68eb71a89a3625dfadc7f24514a918c1

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-39.5599536492664

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.29101699830426

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.73477075869232

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.000545286712394955

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.1661997558936

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
29.3565258250264

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.1934881920006

> <r_psp_Lig_Strain_Energy>
5.88283814170128

> <r_psp_Lig_Strain_Coulomb>
-1.58964798002154

> <r_psp_Lig_Strain_Covalent>
3.73497162680404

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.00605192919670827

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.824598297981566

> <r_psp_Lig_Strain_vdW>
2.91896812613395

> <r_psp_Ligand_Energy>
18.0794587743825

> <r_psp_Ligand_Coulomb>
-3.7554938056572

> <r_psp_Ligand_Covalent>
26.8412375735582

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.10702403315248

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-13.42402406284

> <r_psp_Ligand_vdW>
9.52476310247388

> <r_psp_Complex_Energy>
-34116.7315356087

> <r_psp_Complex_Coulomb>
-26467.962324747

> <r_psp_Complex_Covalent>
4420.98253415366

> <r_psp_Complex_Hbond>
-550.098150369893

> <r_psp_Complex_Lipo>
-2171.79785612653

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.6192786004

> <r_psp_Complex_vdW>
-4060.98392593102

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-45.4427917909197

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.70136901832302

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.000545286712167581

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.1601478266916

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.5319275270467

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.1124563181388

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.58239814597066

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.37359721895598

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.37689453102172

> <r_i_glide_lipo>
-4.58177375945113

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.50616222459109

> <r_i_glide_erotb>
0.68183876094695

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
819

> <i_qp_#stars>
2

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   332.404

> <r_qp_dipole>
     6.437

> <r_qp_SASA>
   639.893

> <r_qp_FOSA>
   239.829

> <r_qp_FISA>
   137.462

> <r_qp_PISA>
   262.602

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1103.187

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0375574

> <r_qp_ACxDN^.5/SA>
   0.0108271

> <r_qp_glob>
   0.8069079

> <r_qp_QPpolrz>
    38.577

> <r_qp_QPlogPC16>
    11.943

> <r_qp_QPlogPoct>
    19.742

> <r_qp_QPlogPw>
    11.653

> <r_qp_QPlogPo/w>
     3.481

> <r_qp_QPlogS>
    -6.638

> <r_qp_CIQPlogS>
    -5.980

> <r_qp_QPlogHERG>
    -5.909

> <r_qp_QPPCaco>
   492.438

> <r_qp_QPlogBB>
    -1.025

> <r_qp_QPPMDCK>
   230.048

> <r_qp_QPlogKp>
    -2.840

> <r_qp_IP(eV)>
     8.245

> <r_qp_EA(eV)>
     0.455

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.538

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
    95.516

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    87.271

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0001106626388498

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,718825
                    3D
 Structure written by MMmdl.
 45 48  0  0  1  0            999 V2000
   -3.2620   -1.7449    0.3755 C   0  0  0  0  0  0
   -2.2159   -0.8243    0.2474 C   0  0  0  0  0  0
   -0.8571   -1.2298    0.1198 C   0  0  0  0  0  0
   -0.5575   -2.6028    0.1220 C   0  0  0  0  0  0
   -1.5983   -3.5207    0.2501 C   0  0  0  0  0  0
   -2.9193   -3.0977    0.3740 C   0  0  0  0  0  0
   -0.0867   -0.0232    0.0133 C   0  0  0  0  0  0
   -0.9486    1.0749    0.0764 C   0  0  0  0  0  0
   -2.2229    0.5552    0.2074 N   0  0  0  0  0  0
   -0.6591    2.4914   -0.0428 C   0  0  0  0  0  0
   -1.6695    3.3130    0.3088 N   0  0  0  0  0  0
    0.4437    2.8914   -0.4186 O   0  0  0  0  0  0
   -1.6331    4.7771    0.2815 C   0  0  0  0  0  0
   -1.5414    5.4083   -1.1341 C   0  0  0  0  0  0
   -1.5551    6.9498   -1.1264 C   0  0  0  0  0  0
   -2.7264    7.5195   -0.3108 C   0  0  0  0  0  0
   -2.7258    6.9661    1.1231 C   0  0  0  0  0  0
   -2.7362    5.4248    1.1534 C   0  0  0  0  0  0
   -4.2916   -1.4323    0.4699 H   0  0  0  0  0  0
    0.4621   -2.9463    0.0257 H   0  0  0  0  0  0
   -1.3771   -4.5781    0.2527 H   0  0  0  0  0  0
   -3.7000   -3.8381    0.4700 H   0  0  0  0  0  0
   -3.0360    1.1513    0.2558 H   0  0  0  0  0  0
   -2.5642    2.9018    0.5291 H   0  0  0  0  0  0
   -0.7021    5.0619    0.7785 H   0  0  0  0  0  0
   -0.6425    5.0664   -1.6489 H   0  0  0  0  0  0
   -2.3923    5.0680   -1.7262 H   0  0  0  0  0  0
   -0.6148    7.3157   -0.7111 H   0  0  0  0  0  0
   -1.5990    7.3244   -2.1497 H   0  0  0  0  0  0
   -2.6697    8.6085   -0.2894 H   0  0  0  0  0  0
   -3.6697    7.2723   -0.8005 H   0  0  0  0  0  0
   -1.8435    7.3312    1.6511 H   0  0  0  0  0  0
   -3.5863    7.3534    1.6700 H   0  0  0  0  0  0
   -3.7108    5.0917    0.7927 H   0  0  0  0  0  0
   -2.6484    5.0855    2.1867 H   0  0  0  0  0  0
    0.9008   -1.3220   -3.4507 N   0  0  0  0  0  0
    1.3925   -0.9082   -2.4889 C   0  0  0  0  0  0
    2.0111   -0.3876   -1.2748 C   0  0  0  0  0  0
    3.3567   -0.1797   -0.9942 C   0  0  0  0  0  0
    3.4601    0.3452    0.2944 C   0  0  0  0  0  0
    2.1738    0.4519    0.7909 C   0  0  0  0  0  0
    1.2836    0.0051   -0.1602 N   0  0  0  0  0  0
    4.1823   -0.3850   -1.6601 H   0  0  0  0  0  0
    4.3712    0.6187    0.8059 H   0  0  0  0  0  0
    1.8132    0.8120    1.7437 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  3  0  0  0
 37 38  1  0  0  0
 38 42  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 39 43  1  0  0  0
 40 41  2  0  0  0
 40 44  1  0  0  0
 41 42  1  0  0  0
 41 45  1  0  0  0
M  END
> <s_m_entry_id>
7678

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34126.0265093846

> <r_psp_Prime_Solv_GB>
-5190.45481193996

> <r_psp_Prime_Coulomb>
-26476.4351340517

> <r_psp_Prime_vdW>
-4060.21011079916

> <r_psp_Prime_Covalent>
4419.31618981056

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2171.88169335508

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.108415061699

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.122637486039

> <r_psp_Prime_Bond_SGB>
49987.5426563925

> <r_psp_Prime_Angle_Covalent>
2222.9735886462

> <r_psp_Prime_Angle_SGB>
-21657.2543720175

> <r_psp_Prime_Torsion_Covalent>
1729.21996367832

> <r_psp_Prime_NB14_LJ>
4238.41068107659

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25562.1605079797

> <r_psp_Prime_NB14_SGB>
-15630.7694874117

> <r_psp_Prime_NBShort_LJ>
-7883.52431566762

> <r_psp_Prime_NBShort_Lipo>
-2171.88169335508

> <r_psp_Prime_NBShort_Elec>
-53057.9831580094

> <r_psp_Prime_NBShort_SGB>
18027.44085229

> <r_psp_Prime_NBLong_LJ>
-415.096476208127

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.38751597797

> <r_psp_Prime_NBLong_SGB>
-1164.32911731929

> <r_psp_Prime_Self_SGB>
-34753.085343874

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
602

> <i_lp_mmshare_version>
53156

> <s_epik_input>
TiNDYzFbY0hdW2NIXVtjSF1uMS1jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
32.909148

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,718825-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1183

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.96033859205107

> <r_i_glide_ligand_efficiency>
-0.358413543682043

> <r_i_glide_ligand_efficiency_sa>
-1.04800755821756

> <r_i_glide_ligand_efficiency_ln>
-2.1238687659955

> <r_i_glide_gscore>
-8.96033859205107

> <r_i_glide_evdw>
-40.5055160522461

> <r_i_glide_ecoul>
-1.7199672460556

> <r_i_glide_energy>
-42.2254832983017

> <r_i_glide_einternal>
1.58255100250244

> <r_i_glide_emodel>
-66.1602521301847

> <i_i_glide_confnum>
37

> <i_i_glide_posenum>
368

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
718825

> <s_rge_R1_s_m_title>
718825

> <s_rge_R1_s_m_entry_id>
16949

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.511

> <s_rge_R1_s_m_smiles>
[*]n1cccc1C#N

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
395

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
511

> <r_rge_R1_r_sd_MW>
92.0987

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
39.58

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.5782

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
N#Cc1ccc[nH]1

> <i_rge_R1_i_sd_canvasUID>
455

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
N#Cc1ccc[nH]1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
0ac179cec7019ce074d773fd1222b5b0252a593c649b60cca131785a

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-42.1724013048297

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-7.5226002247

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.69335527616022

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0108099785177274

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.3735723340287

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.1177322314288

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.0765062750929

> <r_psp_Lig_Strain_Energy>
6.06702963705555

> <r_psp_Lig_Strain_Coulomb>
-0.720477464808994

> <r_psp_Lig_Strain_Covalent>
4.69355614427331

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.00525637809883417

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.150170976524322

> <r_psp_Lig_Strain_vdW>
1.93852360296809

> <r_psp_Ligand_Energy>
11.3969326540049

> <r_psp_Ligand_Coulomb>
-9.99671988404908

> <r_psp_Ligand_Covalent>
24.2163087129909

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-0.98348868356711

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.0207638087941

> <r_psp_Ligand_vdW>
10.1815963174243

> <r_psp_Complex_Energy>
-34126.0265093846

> <r_psp_Complex_Coulomb>
-26476.4351340517

> <r_psp_Complex_Covalent>
4419.31618981056

> <r_psp_Complex_Hbond>
-550.108415061699

> <r_psp_Complex_Lipo>
-2171.88169335508

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.45481193996

> <r_psp_Complex_vdW>
-4060.21011079916

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.2394309418378

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.80212275993108

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0108099785175

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.3788287121224

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
27.9675612549063

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.0150298780654

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.68689605219319

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.53034407828978

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.99612291412895

> <r_i_glide_lipo>
-4.57057929322226

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.78832717025512

> <r_i_glide_erotb>
0.68183876094695

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
353

> <i_qp_#stars>
2

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   332.404

> <r_qp_dipole>
    10.517

> <r_qp_SASA>
   641.040

> <r_qp_FOSA>
   239.771

> <r_qp_FISA>
   108.414

> <r_qp_PISA>
   292.855

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1110.817

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0995770

> <r_qp_ACxDN^.5/SA>
   0.0088245

> <r_qp_glob>
   0.8091740

> <r_qp_QPpolrz>
    39.171

> <r_qp_QPlogPC16>
    11.799

> <r_qp_QPlogPoct>
    19.262

> <r_qp_QPlogPw>
    10.199

> <r_qp_QPlogPo/w>
     3.978

> <r_qp_QPlogS>
    -6.861

> <r_qp_CIQPlogS>
    -6.092

> <r_qp_QPlogHERG>
    -6.016

> <r_qp_QPPCaco>
   928.558

> <r_qp_QPlogBB>
    -0.721

> <r_qp_QPPMDCK>
   456.621

> <r_qp_QPlogKp>
    -2.198

> <r_qp_IP(eV)>
     8.842

> <r_qp_EA(eV)>
     1.036

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.658

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    75.629

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000290246083846082

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,721016
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
   -3.3842    1.6390   -0.2085 C   0  0  0  0  0  0
   -2.2848    0.7763   -0.1380 C   0  0  0  0  0  0
   -0.9448    1.2449   -0.0498 C   0  0  0  0  0  0
   -0.7258    2.6338   -0.0284 C   0  0  0  0  0  0
   -1.8169    3.4979   -0.0978 C   0  0  0  0  0  0
   -3.1164    3.0076   -0.1867 C   0  0  0  0  0  0
   -0.0755    0.0946   -0.0034 C   0  0  0  0  0  0
   -0.9070   -1.0348   -0.0438 C   0  0  0  0  0  0
   -2.2124   -0.5947   -0.1367 N   0  0  0  0  0  0
   -0.5430   -2.4409   -0.0405 C   0  0  0  0  0  0
   -1.5760   -3.3045    0.0495 N   0  0  0  0  0  0
    0.6315   -2.8042   -0.1008 O   0  0  0  0  0  0
   -1.4730   -4.7656    0.0542 C   0  0  0  0  0  0
   -2.7230   -5.4575    0.6502 C   0  0  0  0  0  0
   -2.6431   -6.9967    0.6414 C   0  0  0  0  0  0
   -2.2815   -7.5529   -0.7452 C   0  0  0  0  0  0
   -0.9753   -6.9353   -1.2696 C   0  0  0  0  0  0
   -1.0234   -5.3948   -1.2921 C   0  0  0  0  0  0
   -4.3976    1.2716   -0.2775 H   0  0  0  0  0  0
    0.2757    3.0328    0.0370 H   0  0  0  0  0  0
   -1.6518    4.5654   -0.0844 H   0  0  0  0  0  0
   -3.9385    3.7064   -0.2407 H   0  0  0  0  0  0
   -2.9885   -1.2377   -0.1926 H   0  0  0  0  0  0
   -2.5136   -2.9322    0.0263 H   0  0  0  0  0  0
   -0.6748   -5.0093    0.7602 H   0  0  0  0  0  0
   -2.8946   -5.1125    1.6712 H   0  0  0  0  0  0
   -3.5983   -5.1669    0.0668 H   0  0  0  0  0  0
   -1.8966   -7.3234    1.3673 H   0  0  0  0  0  0
   -3.5923   -7.4185    0.9744 H   0  0  0  0  0  0
   -2.1865   -8.6382   -0.6966 H   0  0  0  0  0  0
   -3.0920   -7.3481   -1.4464 H   0  0  0  0  0  0
   -0.1446   -7.2600   -0.6411 H   0  0  0  0  0  0
   -0.7618   -7.3134   -2.2702 H   0  0  0  0  0  0
   -1.7234   -5.0926   -2.0728 H   0  0  0  0  0  0
   -0.0434   -5.0152   -1.5844 H   0  0  0  0  0  0
    1.4447    0.1756    0.0817 C   0  0  0  0  0  0
    2.0770    0.3524   -1.2280 N   0  0  0  0  0  0
    1.9180    1.5260   -1.8649 N   0  0  0  0  0  0
    2.5900    1.3999   -2.9843 C   0  0  0  0  0  0
    3.2043    0.1510   -3.0929 C   0  0  0  0  0  0
    2.8561   -0.5347   -1.9438 C   0  0  0  0  0  0
    3.1885   -1.7830   -1.4994 N   0  0  0  0  0  0
    1.7544    1.0095    0.7136 H   0  0  0  0  0  0
    1.8753   -0.7024    0.5613 H   0  0  0  0  0  0
    2.6422    2.1995   -3.7085 H   0  0  0  0  0  0
    3.8216   -0.2050   -3.9043 H   0  0  0  0  0  0
    3.8825   -2.3291   -1.9888 H   0  0  0  0  0  0
    2.5299   -2.3140   -0.9464 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 39 45  1  0  0  0
 40 41  2  0  0  0
 40 46  1  0  0  0
 41 42  1  0  0  0
 42 47  1  0  0  0
 42 48  1  0  0  0
M  END
> <s_m_entry_id>
7548

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34128.4390809388

> <r_psp_Prime_Solv_GB>
-5190.21768707811

> <r_psp_Prime_Coulomb>
-26470.464569484

> <r_psp_Prime_vdW>
-4066.03512033046

> <r_psp_Prime_Covalent>
4417.17217840112

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2171.76990292134

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.871445538372

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.485426850737

> <r_psp_Prime_Bond_SGB>
49991.5384771734

> <r_psp_Prime_Angle_Covalent>
2224.53636614087

> <r_psp_Prime_Angle_SGB>
-21662.4629860456

> <r_psp_Prime_Torsion_Covalent>
1725.15038540951

> <r_psp_Prime_NB14_LJ>
4237.17695212049

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25582.1897732664

> <r_psp_Prime_NB14_SGB>
-15626.2284256376

> <r_psp_Prime_NBShort_LJ>
-7888.06359761688

> <r_psp_Prime_NBShort_Lipo>
-2171.76990292134

> <r_psp_Prime_NBShort_Elec>
-53072.1509253684

> <r_psp_Prime_NBShort_SGB>
18025.6256320919

> <r_psp_Prime_NBLong_LJ>
-415.148474834076

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.49658261793

> <r_psp_Prime_NBLong_SGB>
-1164.25962624767

> <r_psp_Prime_Self_SGB>
-34754.4307584126

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
472

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W05IMl1jMVtjSF1bY0hdbm4xW0NIMl1jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0019

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0019

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
31.810344

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,721016-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1188

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.4184162665171

> <r_i_glide_ligand_efficiency>
-0.336736650660684

> <r_i_glide_ligand_efficiency_sa>
-0.984623938581768

> <r_i_glide_ligand_efficiency_ln>
-1.99541693474235

> <r_i_glide_gscore>
-8.4184162665171

> <r_i_glide_evdw>
-43.0375289916992

> <r_i_glide_ecoul>
-1.49678766727448

> <r_i_glide_energy>
-44.5343166589737

> <r_i_glide_einternal>
3.21168804168701

> <r_i_glide_emodel>
-65.1731652279379

> <i_i_glide_confnum>
58

> <i_i_glide_posenum>
192

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
721016

> <s_rge_R1_s_m_title>
721016

> <s_rge_R1_s_m_entry_id>
16954

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.513

> <s_rge_R1_s_m_smiles>
[*]Cn1nccc1N

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
397

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
513

> <r_rge_R1_r_sd_MW>
97.1185

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
43.84

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.1955

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cn1nccc1N

> <i_rge_R1_i_sd_canvasUID>
457

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cn1nccc1N

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
4ba8db4dbc18c5ccdfd96ea74128e6f68b5e4a8fac7a6bd013af3f87

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-40.5226780656376

> <r_psp_MMGBSA_dG_Bind_Coulomb>
5.94721988818856

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.34856257861338

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.773840455191248

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.1341791089117

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
25.5532149976016

> <r_psp_MMGBSA_dG_Bind_vdW>
-53.463655965842

> <r_psp_Lig_Strain_Energy>
5.94341534240129

> <r_psp_Lig_Strain_Coulomb>
4.06897660970679

> <r_psp_Lig_Strain_Covalent>
2.34876344672683

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0159119309173341

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.48607035809516

> <r_psp_Lig_Strain_vdW>
0.995833713145533

> <r_psp_Ligand_Energy>
7.3346378606725

> <r_psp_Ligand_Coulomb>
-17.4959754292274

> <r_psp_Ligand_Covalent>
24.4170900011002

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.11109147494694

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.21912171312653

> <r_psp_Ligand_vdW>
10.7437364768731

> <r_psp_Complex_Energy>
-34128.4390809388

> <r_psp_Complex_Coulomb>
-26470.464569484

> <r_psp_Complex_Covalent>
4417.17217840112

> <r_psp_Complex_Hbond>
-550.871445538372

> <r_psp_Complex_Lipo>
-2171.76990292134

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.21768707811

> <r_psp_Complex_vdW>
-4066.03512033046

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-46.4660934079875

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
1.87824327843919

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.773840455191021

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.150091039824

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
27.0392853556987

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-54.4594896789922

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.6209071226255

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.43136068393826

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.60508906822436

> <r_i_glide_lipo>
-4.29020227093243

> <r_i_glide_hbond>
-0.215334917362168

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.366467716714

> <r_i_glide_erotb>
0.829983238167626

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1205

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   337.424

> <r_qp_dipole>
     8.535

> <r_qp_SASA>
   619.854

> <r_qp_FOSA>
   266.280

> <r_qp_FISA>
    83.038

> <r_qp_PISA>
   270.536

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1101.322

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0661392

> <r_qp_ACxDN^.5/SA>
   0.0129063

> <r_qp_glob>
   0.8320551

> <r_qp_QPpolrz>
    37.294

> <r_qp_QPlogPC16>
    11.838

> <r_qp_QPlogPoct>
    20.910

> <r_qp_QPlogPw>
    12.311

> <r_qp_QPlogPo/w>
     3.647

> <r_qp_QPlogS>
    -4.739

> <r_qp_CIQPlogS>
    -4.951

> <r_qp_QPlogHERG>
    -5.540

> <r_qp_QPPCaco>
  1616.050

> <r_qp_QPlogBB>
    -0.537

> <r_qp_QPPMDCK>
   831.123

> <r_qp_QPlogKp>
    -1.617

> <r_qp_IP(eV)>
     7.932

> <r_qp_EA(eV)>
     0.567

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.353

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    88.132

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.148806081566194

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,721016
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
   -3.4573   -1.6826    0.2077 C   0  0  0  0  0  0
   -2.3589   -0.8165    0.1698 C   0  0  0  0  0  0
   -1.0125   -1.2807    0.1154 C   0  0  0  0  0  0
   -0.7948   -2.6714    0.0699 C   0  0  0  0  0  0
   -1.8858   -3.5372    0.1053 C   0  0  0  0  0  0
   -3.1870   -3.0499    0.1762 C   0  0  0  0  0  0
   -0.1604   -0.1103    0.1093 C   0  0  0  0  0  0
   -0.9981    1.0104    0.1010 C   0  0  0  0  0  0
   -2.3001    0.5569    0.1639 N   0  0  0  0  0  0
   -0.6363    2.4173    0.0738 C   0  0  0  0  0  0
   -1.6734    3.2781    0.0085 N   0  0  0  0  0  0
    0.5422    2.7769    0.0937 O   0  0  0  0  0  0
   -1.5752    4.7390   -0.0124 C   0  0  0  0  0  0
   -2.8496    5.4214   -0.5668 C   0  0  0  0  0  0
   -2.7807    6.9615   -0.5667 C   0  0  0  0  0  0
   -2.3710    7.5264    0.8029 C   0  0  0  0  0  0
   -1.0410    6.9201    1.2777 C   0  0  0  0  0  0
   -1.0792    5.3797    1.3117 C   0  0  0  0  0  0
   -4.4729   -1.3176    0.2523 H   0  0  0  0  0  0
    0.2040   -3.0755    0.0046 H   0  0  0  0  0  0
   -1.7193   -4.6041    0.0755 H   0  0  0  0  0  0
   -4.0094   -3.7498    0.2001 H   0  0  0  0  0  0
   -3.0845    1.1917    0.1883 H   0  0  0  0  0  0
   -2.6083    2.9043    0.0741 H   0  0  0  0  0  0
   -0.8049    4.9804   -0.7497 H   0  0  0  0  0  0
   -3.0546    5.0716   -1.5798 H   0  0  0  0  0  0
   -3.7022    5.1280    0.0481 H   0  0  0  0  0  0
   -2.0653    7.2912   -1.3218 H   0  0  0  0  0  0
   -3.7455    7.3747   -0.8641 H   0  0  0  0  0  0
   -2.2859    8.6124    0.7474 H   0  0  0  0  0  0
   -3.1522    7.3174    1.5355 H   0  0  0  0  0  0
   -0.2388    7.2453    0.6133 H   0  0  0  0  0  0
   -0.7894    7.3056    2.2665 H   0  0  0  0  0  0
   -1.7478    5.0787    2.1198 H   0  0  0  0  0  0
   -0.0869    5.0071    1.5692 H   0  0  0  0  0  0
    4.1249   -0.6076   -0.5995 C   0  0  0  0  0  0
    3.3503   -1.1985    0.4850 N   0  0  0  0  0  0
    3.9427   -2.1148    1.2674 N   0  0  0  0  0  0
    3.0100   -2.4910    2.1091 C   0  0  0  0  0  0
    1.7956   -1.8445    1.8728 C   0  0  0  0  0  0
    2.0170   -1.0122    0.7842 C   0  0  0  0  0  0
    1.2186   -0.1398    0.0812 N   0  0  0  0  0  0
    3.7849    0.4114   -0.7861 H   0  0  0  0  0  0
    3.9896   -1.2047   -1.5017 H   0  0  0  0  0  0
    5.1848   -0.5784   -0.3402 H   0  0  0  0  0  0
    3.2018   -3.2226    2.8802 H   0  0  0  0  0  0
    0.8729   -1.9733    2.4189 H   0  0  0  0  0  0
    1.6834    0.6351   -0.3705 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 40 41  2  0  0  0
 40 47  1  0  0  0
 41 42  1  0  0  0
 42 48  1  0  0  0
M  END
> <s_m_entry_id>
7905

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34122.8545904147

> <r_psp_Prime_Solv_GB>
-5190.73313171856

> <r_psp_Prime_Coulomb>
-26475.3825991981

> <r_psp_Prime_vdW>
-4056.24915391663

> <r_psp_Prime_Covalent>
4420.52980242317

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2174.54019169328

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.226782323679

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.116984082412

> <r_psp_Prime_Bond_SGB>
49969.3580641132

> <r_psp_Prime_Angle_Covalent>
2224.14037367266

> <r_psp_Prime_Angle_SGB>
-21651.3607427172

> <r_psp_Prime_Torsion_Covalent>
1729.27244466811

> <r_psp_Prime_NB14_LJ>
4238.91788434918

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25571.5438937595

> <r_psp_Prime_NB14_SGB>
-15624.0793354942

> <r_psp_Prime_NBShort_LJ>
-7880.44904668099

> <r_psp_Prime_NBShort_Lipo>
-2174.54019169328

> <r_psp_Prime_NBShort_Elec>
-53066.7062168028

> <r_psp_Prime_NBShort_SGB>
18022.9160607216

> <r_psp_Prime_NBLong_LJ>
-414.717991584823

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.77972384525

> <r_psp_Prime_NBLong_SGB>
-1166.31034944327

> <r_psp_Prime_Self_SGB>
-34741.2568288987

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
829

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11uMW5bY0hdW2NIXWMxW05IXWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0002

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0002

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
38.240159

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,721016-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1191

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.1530908052194

> <r_i_glide_ligand_efficiency>
-0.326123632208776

> <r_i_glide_ligand_efficiency_sa>
-0.953591284405705

> <r_i_glide_ligand_efficiency_ln>
-1.93252684925234

> <r_i_glide_gscore>
-8.1530908052194

> <r_i_glide_evdw>
-42.127025604248

> <r_i_glide_ecoul>
-0.812915086746216

> <r_i_glide_energy>
-42.9399406909943

> <r_i_glide_einternal>
5.70619869232178

> <r_i_glide_emodel>
-58.0705193590072

> <i_i_glide_confnum>
64

> <i_i_glide_posenum>
274

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
721016

> <s_rge_R1_s_m_title>
721016

> <s_rge_R1_s_m_entry_id>
16957

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.513

> <s_rge_R1_s_m_smiles>
[*]Nc1ccnn1C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
397

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
513

> <r_rge_R1_r_sd_MW>
97.1185

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
43.84

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.1955

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cn1nccc1N

> <i_rge_R1_i_sd_canvasUID>
457

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cn1nccc1N

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
154e19eef22482eae4f7778d6a9956478e5f7fc18df6f18650268d71

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-44.1197168289873

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.79874935967018

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.83766711884709

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.129177240497938

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.5422083424746

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
26.0009396793157

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.4881886844246

> <r_psp_Lig_Strain_Energy>
5.07577571973846

> <r_psp_Lig_Strain_Coulomb>
-1.25284159843895

> <r_psp_Lig_Strain_Covalent>
2.83786798696019

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.031599765165407

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.305081481605725

> <r_psp_Lig_Strain_vdW>
3.21726761477691

> <r_psp_Ligand_Energy>
16.5161671481277

> <r_psp_Ligand_Coulomb>
-11.6680358954624

> <r_psp_Ligand_Covalent>
27.2856094829177

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.47335101332518

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.1822910352823

> <r_psp_Ligand_vdW>
12.5542356092799

> <r_psp_Complex_Energy>
-34122.8545904147

> <r_psp_Complex_Coulomb>
-26475.3825991981

> <r_psp_Complex_Covalent>
4420.52980242317

> <r_psp_Complex_Hbond>
-550.226782323679

> <r_psp_Complex_Lipo>
-2174.54019169328

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.73313171856

> <r_psp_Complex_vdW>
-4056.24915391663

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.1954925486789

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.54590776127225

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.129177240497711

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.5106085773041

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
25.6958581977124

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.7054562992062

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.76478867315949

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.64718300973924

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.4576950496915

> <r_i_glide_lipo>
-4.4703489195824

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.28443658058028

> <r_i_glide_erotb>
0.829983238167626

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1662

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   337.424

> <r_qp_dipole>
     8.473

> <r_qp_SASA>
   656.377

> <r_qp_FOSA>
   323.285

> <r_qp_FISA>
    86.636

> <r_qp_PISA>
   246.456

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1132.867

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0633645

> <r_qp_ACxDN^.5/SA>
   0.0064637

> <r_qp_glob>
   0.8006898

> <r_qp_QPpolrz>
    38.969

> <r_qp_QPlogPC16>
    11.538

> <r_qp_QPlogPoct>
    17.909

> <r_qp_QPlogPw>
     8.566

> <r_qp_QPlogPo/w>
     4.601

> <r_qp_QPlogS>
    -6.276

> <r_qp_CIQPlogS>
    -5.554

> <r_qp_QPlogHERG>
    -5.932

> <r_qp_QPPCaco>
  1493.922

> <r_qp_QPlogBB>
    -0.579

> <r_qp_QPPMDCK>
   763.445

> <r_qp_QPlogKp>
    -1.864

> <r_qp_IP(eV)>
     7.672

> <r_qp_EA(eV)>
     0.567

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.845

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    76.981

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00244198345401478

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,725480
                    3D
 Structure written by MMmdl.
 52 54  0  0  1  0            999 V2000
    3.1126   -4.4723   -1.6130 C   0  0  0  0  0  0
    2.7876   -3.4688   -0.6935 C   0  0  0  0  0  0
    2.2877   -2.1976   -1.0892 C   0  0  0  0  0  0
    2.1132   -1.9474   -2.4615 C   0  0  0  0  0  0
    2.4330   -2.9440   -3.3819 C   0  0  0  0  0  0
    2.9223   -4.1781   -2.9631 C   0  0  0  0  0  0
    2.0689   -1.4173    0.1026 C   0  0  0  0  0  0
    2.4178   -2.2378    1.1870 C   0  0  0  0  0  0
    2.8565   -3.4439    0.6775 N   0  0  0  0  0  0
    2.3839   -1.9434    2.6097 C   0  0  0  0  0  0
    2.6407   -2.9916    3.4196 N   0  0  0  0  0  0
    2.1165   -0.8186    3.0328 O   0  0  0  0  0  0
    2.6777   -2.9554    4.8830 C   0  0  0  0  0  0
    2.4889   -4.3508    5.5256 C   0  0  0  0  0  0
    2.5521   -4.3374    7.0656 C   0  0  0  0  0  0
    3.8108   -3.6274    7.5894 C   0  0  0  0  0  0
    3.9179   -2.2006    7.0280 C   0  0  0  0  0  0
    3.8748   -2.1731    5.4874 C   0  0  0  0  0  0
    3.4935   -5.4338   -1.3014 H   0  0  0  0  0  0
    1.7359   -0.9954   -2.8046 H   0  0  0  0  0  0
    2.3002   -2.7558   -4.4373 H   0  0  0  0  0  0
    3.1617   -4.9271   -3.7038 H   0  0  0  0  0  0
    3.1742   -4.1912    1.2773 H   0  0  0  0  0  0
    2.9157   -3.8654    2.9970 H   0  0  0  0  0  0
    1.7897   -2.3991    5.1950 H   0  0  0  0  0  0
    1.5401   -4.7862    5.2082 H   0  0  0  0  0  0
    3.2776   -5.0140    5.1662 H   0  0  0  0  0  0
    1.6654   -3.8376    7.4586 H   0  0  0  0  0  0
    2.5168   -5.3588    7.4463 H   0  0  0  0  0  0
    3.7950   -3.5981    8.6796 H   0  0  0  0  0  0
    4.6980   -4.1989    7.3119 H   0  0  0  0  0  0
    3.0997   -1.5958    7.4220 H   0  0  0  0  0  0
    4.8371   -1.7312    7.3809 H   0  0  0  0  0  0
    4.8035   -2.6118    5.1187 H   0  0  0  0  0  0
    3.8616   -1.1353    5.1519 H   0  0  0  0  0  0
   -2.8417   -1.7111    0.2733 N   0  0  0  0  0  0
   -2.3093   -0.6188    0.8269 C   0  0  0  0  0  0
   -2.9995    0.3332    1.1851 O   0  0  0  0  0  0
   -0.7857   -0.5989    1.0151 C   0  0  0  0  0  0
    0.0069    0.1053   -0.1246 C   0  0  2  0  0  0
    1.5387    0.0121    0.0931 C   0  0  0  0  0  0
   -0.4041    1.5808   -0.3325 C   0  0  0  0  0  0
   -3.8397   -1.7712    0.1335 H   0  0  0  0  0  0
   -2.2523   -2.4806   -0.0082 H   0  0  0  0  0  0
   -0.5733   -0.1000    1.9623 H   0  0  0  0  0  0
   -0.4307   -1.6211    1.1535 H   0  0  0  0  0  0
   -0.2104   -0.4232   -1.0551 H   0  0  0  0  0  0
    1.7981    0.5456    1.0060 H   0  0  0  0  0  0
    2.0497    0.5742   -0.6901 H   0  0  0  0  0  0
   -0.2675    2.1631    0.5795 H   0  0  0  0  0  0
   -1.4479    1.6735   -0.6324 H   0  0  0  0  0  0
    0.1896    2.0519   -1.1167 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  2  0  0  0
 37 39  1  0  0  0
 39 40  1  0  0  0
 39 45  1  0  0  0
 39 46  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 47  1  0  0  0
 41 48  1  0  0  0
 41 49  1  0  0  0
 42 50  1  0  0  0
 42 51  1  0  0  0
 42 52  1  0  0  0
M  END
> <s_m_entry_id>
7139

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34164.3047796207

> <r_psp_Prime_Solv_GB>
-5185.30974166817

> <r_psp_Prime_Coulomb>
-26525.5356562171

> <r_psp_Prime_vdW>
-4054.75561084635

> <r_psp_Prime_Covalent>
4422.25205669452

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2174.02557640691

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.677717189167

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
469.03561308431

> <r_psp_Prime_Bond_SGB>
50001.4304940845

> <r_psp_Prime_Angle_Covalent>
2228.21546739106

> <r_psp_Prime_Angle_SGB>
-21681.2819769319

> <r_psp_Prime_Torsion_Covalent>
1725.00097621915

> <r_psp_Prime_NB14_LJ>
4239.84725473598

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25501.7160613103

> <r_psp_Prime_NB14_SGB>
-15606.5065780754

> <r_psp_Prime_NBShort_LJ>
-7879.04128948643

> <r_psp_Prime_NBShort_Lipo>
-2174.02557640691

> <r_psp_Prime_NBShort_Elec>
-53046.472306015

> <r_psp_Prime_NBShort_SGB>
18017.2983793746

> <r_psp_Prime_NBLong_LJ>
-415.561576095893

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.22058848766

> <r_psp_Prime_NBLong_SGB>
-1159.8730269602

> <r_psp_Prime_Self_SGB>
-34756.3770331598

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
63

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NASF0oW0NIM10pW0NIMl1DKD1PKVtOSDJdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
28.227412

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,725480-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2122

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.9542327133461

> <r_i_glide_ligand_efficiency>
-0.318169308533844

> <r_i_glide_ligand_efficiency_sa>
-0.930332700909673

> <r_i_glide_ligand_efficiency_ln>
-1.88539152218224

> <r_i_glide_gscore>
-7.9542327133461

> <r_i_glide_evdw>
-40.1067237854004

> <r_i_glide_ecoul>
-2.45872044563293

> <r_i_glide_energy>
-42.5654442310333

> <r_i_glide_einternal>
7.37818765640259

> <r_i_glide_emodel>
-57.3272991716883

> <i_i_glide_confnum>
32

> <i_i_glide_posenum>
194

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
725480

> <s_rge_R1_s_m_title>
725480

> <s_rge_R1_s_m_entry_id>
17742

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.889

> <s_rge_R1_s_m_smiles>
[*]CC(C)CC(=O)N

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
733

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
889

> <r_rge_R1_r_sd_MW>
101.1469

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
43.09

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.5114

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NC(=O)CC(C)C

> <i_rge_R1_i_sd_canvasUID>
830

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NC(=O)CC(C)C

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
4aaaf5f822190120ca463320079cd36b332e0434f399a46dea51df83

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-31.5725533040095

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-9.27368489079527

> <r_psp_MMGBSA_dG_Bind_Covalent>
10.1663595659957

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.580112105985791

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.8216347653051

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
33.1738046425617

> <r_psp_MMGBSA_dG_Bind_vdW>
-43.2372857503824

> <r_psp_Lig_Strain_Energy>
11.9449392880964

> <r_psp_Lig_Strain_Coulomb>
-1.15564892774221

> <r_psp_Lig_Strain_Covalent>
10.166560434108

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.191463132161208

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.345126805485108

> <r_psp_Lig_Strain_vdW>
3.08769145505449

> <r_psp_Ligand_Energy>
-37.4811855829396

> <r_psp_Ligand_Coulomb>
-57.3461573833094

> <r_psp_Ligand_Covalent>
21.6791713071176

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.67930930412642

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.9317659481422

> <r_psp_Ligand_vdW>
11.7968757455209

> <r_psp_Complex_Energy>
-34164.3047796207

> <r_psp_Complex_Coulomb>
-26525.5356562171

> <r_psp_Complex_Covalent>
4422.25205669452

> <r_psp_Complex_Hbond>
-550.677717189167

> <r_psp_Complex_Lipo>
-2174.02557640691

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5185.30974166817

> <r_psp_Complex_vdW>
-4054.75561084635

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-43.5174925920583

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-8.11803596309255

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.580112105985563

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.0130978974612

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
33.5189314480485

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.3249772054414

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.26290213216038

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.89435319824057

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-7.4836412861229

> <r_i_glide_lipo>
-4.00194165237483

> <r_i_glide_hbond>
-0.0865787911942072

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.46681548307956

> <r_i_glide_erotb>
0.975247469417461

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1904

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
1

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   341.452

> <r_qp_dipole>
    10.890

> <r_qp_SASA>
   664.841

> <r_qp_FOSA>
   349.307

> <r_qp_FISA>
   145.629

> <r_qp_PISA>
   169.904

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1165.591

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.1017366

> <r_qp_ACxDN^.5/SA>
   0.0150412

> <r_qp_glob>
   0.8056472

> <r_qp_QPpolrz>
    38.263

> <r_qp_QPlogPC16>
    12.183

> <r_qp_QPlogPoct>
    22.306

> <r_qp_QPlogPw>
    15.618

> <r_qp_QPlogPo/w>
     2.497

> <r_qp_QPlogS>
    -3.914

> <r_qp_CIQPlogS>
    -3.769

> <r_qp_QPlogHERG>
    -4.113

> <r_qp_QPPCaco>
   211.496

> <r_qp_QPlogBB>
    -1.294

> <r_qp_QPPMDCK>
   189.714

> <r_qp_QPlogKp>
    -3.029

> <r_qp_IP(eV)>
     8.544

> <r_qp_EA(eV)>
     0.579

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.001

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    83.187

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
    36.381

> <r_qp_PSA>
    99.395

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0389362985035185

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,728153
                    3D
 Structure written by MMmdl.
 44 47  0  0  1  0            999 V2000
   -3.3438    1.7603    0.0247 C   0  0  0  0  0  0
   -2.2015    0.9551   -0.0460 C   0  0  0  0  0  0
   -2.2582   -0.4687   -0.0317 C   0  0  0  0  0  0
   -3.5246   -1.0765    0.0678 C   0  0  0  0  0  0
   -4.6650   -0.2790    0.1394 C   0  0  0  0  0  0
   -4.5730    1.1089    0.1174 C   0  0  0  0  0  0
   -0.8998   -0.9640   -0.1174 C   0  0  0  0  0  0
   -0.0712    0.1703   -0.1751 C   0  0  0  0  0  0
   -0.8736    1.2902   -0.1415 N   0  0  0  0  0  0
    1.3587    0.2623   -0.3749 C   0  0  0  0  0  0
    1.9418    1.3174    0.2284 N   0  0  0  0  0  0
    1.9720   -0.5747   -1.0385 O   0  0  0  0  0  0
    3.3671    1.6497    0.1798 C   0  0  0  0  0  0
    3.8752    2.1541   -1.1974 C   0  0  0  0  0  0
    5.3664    2.5454   -1.2016 C   0  0  0  0  0  0
    5.7222    3.5087   -0.0576 C   0  0  0  0  0  0
    5.3117    2.9295    1.3057 C   0  0  0  0  0  0
    3.8178    2.5534    1.3528 C   0  0  0  0  0  0
   -3.2862    2.8387    0.0101 H   0  0  0  0  0  0
   -3.6251   -2.1510    0.0916 H   0  0  0  0  0  0
   -5.6365   -0.7456    0.2142 H   0  0  0  0  0  0
   -5.4777    1.6963    0.1754 H   0  0  0  0  0  0
   -0.4890    2.2219   -0.1989 H   0  0  0  0  0  0
    1.3505    1.9805    0.7072 H   0  0  0  0  0  0
    3.9017    0.7114    0.3498 H   0  0  0  0  0  0
    3.7046    1.3999   -1.9668 H   0  0  0  0  0  0
    3.2973    3.0340   -1.4844 H   0  0  0  0  0  0
    5.9754    1.6441   -1.1159 H   0  0  0  0  0  0
    5.6275    2.9961   -2.1598 H   0  0  0  0  0  0
    6.7929    3.7163   -0.0662 H   0  0  0  0  0  0
    5.2237    4.4664   -0.2152 H   0  0  0  0  0  0
    5.9135    2.0445    1.5183 H   0  0  0  0  0  0
    5.5380    3.6456    2.0966 H   0  0  0  0  0  0
    3.2404    3.4788    1.3271 H   0  0  0  0  0  0
    3.5985    2.0701    2.3062 H   0  0  0  0  0  0
    0.1793   -5.0417   -0.0548 C   0  0  0  0  0  0
    0.9821   -4.0640    0.5376 C   0  0  0  0  0  0
    0.6537   -2.7457    0.5265 N   0  0  0  0  0  0
   -0.5052   -2.4137   -0.1067 C   0  0  0  0  0  0
   -1.3554   -3.2922   -0.7052 N   0  0  0  0  0  0
   -0.9947   -4.6022   -0.6710 C   0  0  0  0  0  0
    0.4527   -6.0863   -0.0361 H   0  0  0  0  0  0
    1.9041   -4.3289    1.0336 H   0  0  0  0  0  0
   -1.6656   -5.3018   -1.1474 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 41  1  0  0  0
 36 37  2  0  0  0
 36 42  1  0  0  0
 37 38  1  0  0  0
 37 43  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 40 41  2  0  0  0
 41 44  1  0  0  0
M  END
> <s_m_entry_id>
7489

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34099.2709901344

> <r_psp_Prime_Solv_GB>
-5189.93565948811

> <r_psp_Prime_Coulomb>
-26463.1577608254

> <r_psp_Prime_vdW>
-4048.24803071047

> <r_psp_Prime_Covalent>
4422.09288431578

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.6721490446

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.097740393987

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.495932873754

> <r_psp_Prime_Bond_SGB>
49972.5580792724

> <r_psp_Prime_Angle_Covalent>
2222.24916167516

> <r_psp_Prime_Angle_SGB>
-21653.3588581777

> <r_psp_Prime_Torsion_Covalent>
1731.34778976686

> <r_psp_Prime_NB14_LJ>
4248.30471535772

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25573.3319438214

> <r_psp_Prime_NB14_SGB>
-15627.7911869175

> <r_psp_Prime_NBShort_LJ>
-7881.91730485007

> <r_psp_Prime_NBShort_Lipo>
-2173.6721490446

> <r_psp_Prime_NBShort_Elec>
-53055.1525085738

> <r_psp_Prime_NBShort_SGB>
18025.1662159845

> <r_psp_Prime_NBLong_LJ>
-414.635441218126

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.66280392697

> <r_psp_Prime_NBLong_SGB>
-1164.33342905458

> <r_psp_Prime_Self_SGB>
-34742.1764805953

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
413

> <i_lp_mmshare_version>
53156

> <s_epik_input>
bjFbY0hdW2NIXVtjSF1uYzEtYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
48.978259

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,728153-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1741

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.15783184024344

> <r_i_glide_ligand_efficiency>
-0.339909660010143

> <r_i_glide_ligand_efficiency_sa>
-0.980469121147271

> <r_i_glide_ligand_efficiency_ln>
-1.95254349788118

> <r_i_glide_gscore>
-8.15783184024344

> <r_i_glide_evdw>
-42.4504432678223

> <r_i_glide_ecoul>
0.145420223474503

> <r_i_glide_energy>
-42.3050230443478

> <r_i_glide_einternal>
1.30575299263

> <r_i_glide_emodel>
-61.7812330999539

> <i_i_glide_confnum>
31

> <i_i_glide_posenum>
150

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
728153

> <s_rge_R1_s_m_title>
728153

> <s_rge_R1_s_m_entry_id>
17443

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.754

> <s_rge_R1_s_m_smiles>
[*]c1ncccn1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
613

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
754

> <r_rge_R1_r_sd_MW>
80.088

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
25.78

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.0513

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
c1cncnc1

> <i_rge_R1_i_sd_canvasUID>
695

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
c1cncnc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
653afc239c5a0f783d35a3f1aa72a4433293e8a97db0a27b2ebaee03

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-34.6905958005882

> <r_psp_MMGBSA_dG_Bind_Coulomb>
3.01356667602886

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.48736723884849

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.000135310806172129

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.9477074077686

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
27.9967220210947

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.2404090178898

> <r_psp_Lig_Strain_Energy>
4.91666565488215

> <r_psp_Lig_Strain_Coulomb>
-0.87708565350551

> <r_psp_Lig_Strain_Covalent>
3.48756810696106

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.000779259764555285

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.572663521261461

> <r_psp_Lig_Strain_vdW>
1.73429893992965

> <r_psp_Ligand_Energy>
30.6706463999963

> <r_psp_Ligand_Coulomb>
-7.25551355846228

> <r_psp_Ligand_Covalent>
28.1989912555174

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.19980929935573

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.380601146615

> <r_psp_Ligand_vdW>
22.3075791489119

> <r_psp_Complex_Energy>
-34099.2709901344

> <r_psp_Complex_Coulomb>
-26463.1577608254

> <r_psp_Complex_Covalent>
4422.09288431578

> <r_psp_Complex_Hbond>
-550.097740393987

> <r_psp_Complex_Lipo>
-2173.6721490446

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.93565948811

> <r_psp_Complex_vdW>
-4048.24803071047

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-39.6072614554214

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
3.89065232949361

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.000135310805944755

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.9469281479992

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
27.4240584998352

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.9747079578242

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.44544149169117

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.16816223753676

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.30305142279586

> <r_i_glide_lipo>
-4.3732123447756

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.41152061343536

> <r_i_glide_erotb>
0.727610247837467

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1653

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   320.393

> <r_qp_dipole>
     4.922

> <r_qp_SASA>
   627.091

> <r_qp_FOSA>
   237.380

> <r_qp_FISA>
    67.836

> <r_qp_PISA>
   321.875

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1075.412

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0225247

> <r_qp_ACxDN^.5/SA>
   0.0101484

> <r_qp_glob>
   0.8095021

> <r_qp_QPpolrz>
    38.674

> <r_qp_QPlogPC16>
    11.370

> <r_qp_QPlogPoct>
    18.173

> <r_qp_QPlogPw>
    10.800

> <r_qp_QPlogPo/w>
     3.535

> <r_qp_QPlogS>
    -5.213

> <r_qp_CIQPlogS>
    -4.735

> <r_qp_QPlogHERG>
    -6.149

> <r_qp_QPPCaco>
  2252.246

> <r_qp_QPlogBB>
    -0.247

> <r_qp_QPPMDCK>
  1189.833

> <r_qp_QPlogKp>
    -1.444

> <r_qp_IP(eV)>
     8.349

> <r_qp_EA(eV)>
     0.634

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.522

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    67.427

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0270311465339041

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,728153
                    3D
 Structure written by MMmdl.
 44 47  0  0  1  0            999 V2000
   -3.3531    1.7645    0.0257 C   0  0  0  0  0  0
   -2.2094    0.9605   -0.0363 C   0  0  0  0  0  0
   -2.2651   -0.4634   -0.0166 C   0  0  0  0  0  0
   -3.5301   -1.0728    0.0879 C   0  0  0  0  0  0
   -4.6715   -0.2761    0.1528 C   0  0  0  0  0  0
   -4.5815    1.1119    0.1196 C   0  0  0  0  0  0
   -0.9074   -0.9563   -0.1005 C   0  0  0  0  0  0
   -0.0778    0.1769   -0.1560 C   0  0  0  0  0  0
   -0.8810    1.2965   -0.1268 N   0  0  0  0  0  0
    1.3529    0.2654   -0.3529 C   0  0  0  0  0  0
    1.9354    1.3306    0.2339 N   0  0  0  0  0  0
    1.9685   -0.5850   -0.9974 O   0  0  0  0  0  0
    3.3622    1.6566    0.1872 C   0  0  0  0  0  0
    3.8774    2.1428   -1.1937 C   0  0  0  0  0  0
    5.3718    2.5221   -1.1968 C   0  0  0  0  0  0
    5.7307    3.4965   -0.0632 C   0  0  0  0  0  0
    5.3096    2.9383    1.3057 C   0  0  0  0  0  0
    3.8129    2.5723    1.3508 C   0  0  0  0  0  0
   -3.2971    2.8431    0.0052 H   0  0  0  0  0  0
   -3.6290   -2.1468    0.1268 H   0  0  0  0  0  0
   -5.6422   -0.7433    0.2330 H   0  0  0  0  0  0
   -5.4872    1.6984    0.1720 H   0  0  0  0  0  0
   -0.4965    2.2281   -0.1855 H   0  0  0  0  0  0
    1.3438    2.0052    0.6959 H   0  0  0  0  0  0
    3.8924    0.7181    0.3706 H   0  0  0  0  0  0
    3.7031    1.3821   -1.9557 H   0  0  0  0  0  0
    3.3063    3.0235   -1.4917 H   0  0  0  0  0  0
    5.9729    1.6169   -1.0973 H   0  0  0  0  0  0
    5.6406    2.9585   -2.1595 H   0  0  0  0  0  0
    6.8034    3.6944   -0.0696 H   0  0  0  0  0  0
    5.2415    4.4565   -0.2346 H   0  0  0  0  0  0
    5.9051    2.0526    1.5331 H   0  0  0  0  0  0
    5.5367    3.6638    2.0878 H   0  0  0  0  0  0
    3.2410    3.5008    1.3110 H   0  0  0  0  0  0
    3.5864    2.1026    2.3092 H   0  0  0  0  0  0
   -1.2781   -3.3737   -0.7892 C   0  0  0  0  0  0
   -0.5165   -2.4048   -0.1210 C   0  0  0  0  0  0
    0.6043   -2.7387    0.5790 N   0  0  0  0  0  0
    0.9524   -4.0510    0.5826 C   0  0  0  0  0  0
    0.2844   -5.0578   -0.0360 N   0  0  0  0  0  0
   -0.8330   -4.6965   -0.7193 C   0  0  0  0  0  0
   -2.1638   -3.1180   -1.3513 H   0  0  0  0  0  0
    1.8438   -4.3177    1.1304 H   0  0  0  0  0  0
   -1.3725   -5.4882   -1.2178 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 41  1  0  0  0
 36 37  2  0  0  0
 36 42  1  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 39 43  1  0  0  0
 40 41  2  0  0  0
 41 44  1  0  0  0
M  END
> <s_m_entry_id>
7330

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34112.3200629455

> <r_psp_Prime_Solv_GB>
-5187.83932958666

> <r_psp_Prime_Coulomb>
-26474.7272842901

> <r_psp_Prime_vdW>
-4048.38827839814

> <r_psp_Prime_Covalent>
4418.54473374731

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.53526128386

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.122109146435

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.391276892472

> <r_psp_Prime_Bond_SGB>
49969.57593525

> <r_psp_Prime_Angle_Covalent>
2222.19197115126

> <r_psp_Prime_Angle_SGB>
-21652.6286253261

> <r_psp_Prime_Torsion_Covalent>
1727.96148570358

> <r_psp_Prime_NB14_LJ>
4247.85227454448

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25568.4216859904

> <r_psp_Prime_NB14_SGB>
-15625.6035746148

> <r_psp_Prime_NBShort_LJ>
-7881.6486740364

> <r_psp_Prime_NBShort_Lipo>
-2173.53526128386

> <r_psp_Prime_NBShort_Elec>
-53061.2707339157

> <r_psp_Prime_NBShort_SGB>
18024.8843413884

> <r_psp_Prime_NBLong_LJ>
-414.591878906217

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.12176363515

> <r_psp_Prime_NBLong_SGB>
-1163.93066070476

> <r_psp_Prime_Self_SGB>
-34740.1367455794

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
254

> <i_lp_mmshare_version>
53156

> <s_epik_input>
bjFbY0hdbltjSF1bY0hdYzEtYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
47.322205

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,728153-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1740

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.9119222358733

> <r_i_glide_ligand_efficiency>
-0.371330093161387

> <r_i_glide_ligand_efficiency_sa>
-1.07110133347377

> <r_i_glide_ligand_efficiency_ln>
-2.1330319325089

> <r_i_glide_gscore>
-8.9119222358733

> <r_i_glide_evdw>
-43.9119644165039

> <r_i_glide_ecoul>
-1.74443316459656

> <r_i_glide_energy>
-45.6563975811005

> <r_i_glide_einternal>
2.13892221450806

> <r_i_glide_emodel>
-67.8635096207169

> <i_i_glide_confnum>
71

> <i_i_glide_posenum>
333

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
728153

> <s_rge_R1_s_m_title>
728153

> <s_rge_R1_s_m_entry_id>
17442

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.754

> <s_rge_R1_s_m_smiles>
[*]c1ccncn1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
613

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
754

> <r_rge_R1_r_sd_MW>
80.088

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
25.78

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.0513

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
c1cncnc1

> <i_rge_R1_i_sd_canvasUID>
695

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
c1cncnc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
0010eac93b22c192a403de6394e858d38b9e9963699726c1d2bf8260

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-41.9873087029046

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.81604993821747

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.19180865605904

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0245040632538576

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.745513525605

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
29.5932894730777

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.1863393048729

> <r_psp_Lig_Strain_Energy>
4.12318538794705

> <r_psp_Lig_Strain_Coulomb>
0.611339140731218

> <r_psp_Lig_Strain_Covalent>
2.19200952417134

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.00641535142876215

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.0178533903186064

> <r_psp_Lig_Strain_vdW>
1.30839868415465

> <r_psp_Ligand_Energy>
24.9182864912258

> <r_psp_Ligand_Coulomb>
-10.9954204089235

> <r_psp_Ligand_Covalent>
25.9463992698457

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.26511542077

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.8808386971506

> <r_psp_Ligand_vdW>
22.1132617482241

> <r_psp_Complex_Energy>
-34112.3200629455

> <r_psp_Complex_Coulomb>
-26474.7272842901

> <r_psp_Complex_Covalent>
4418.54473374731

> <r_psp_Complex_Hbond>
-550.122109146435

> <r_psp_Complex_Lipo>
-2173.53526128386

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.83932958666

> <r_psp_Complex_vdW>
-4048.38827839814

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-46.1104940907971

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.4273890789882

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0245040632536302

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.7390981741714

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
29.5754360827614

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.4947379890323

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.74947119595436

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.62420679393153

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.0494896446578

> <r_i_glide_lipo>
-4.50855666574714

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.67371262244895

> <r_i_glide_erotb>
0.727610247837467

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
415

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   320.393

> <r_qp_dipole>
     7.917

> <r_qp_SASA>
   621.510

> <r_qp_FOSA>
   237.551

> <r_qp_FISA>
    87.245

> <r_qp_PISA>
   296.714

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1069.364

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0586089

> <r_qp_ACxDN^.5/SA>
   0.0113772

> <r_qp_glob>
   0.8137059

> <r_qp_QPpolrz>
    38.191

> <r_qp_QPlogPC16>
    11.272

> <r_qp_QPlogPoct>
    18.839

> <r_qp_QPlogPw>
    11.240

> <r_qp_QPlogPo/w>
     3.197

> <r_qp_QPlogS>
    -4.920

> <r_qp_CIQPlogS>
    -4.557

> <r_qp_QPlogHERG>
    -5.961

> <r_qp_QPPCaco>
  1474.193

> <r_qp_QPlogBB>
    -0.436

> <r_qp_QPPMDCK>
   752.554

> <r_qp_QPlogKp>
    -1.890

> <r_qp_IP(eV)>
     8.564

> <r_qp_EA(eV)>
     0.761

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.424

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    70.726

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.016991278307153

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,816564
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
   -3.2139    1.6490    0.0620 C   0  0  0  0  0  0
   -2.1614    0.7279    0.0169 C   0  0  0  0  0  0
   -0.7953    1.1217    0.0466 C   0  0  0  0  0  0
   -0.4979    2.4935    0.1264 C   0  0  0  0  0  0
   -1.5422    3.4152    0.1737 C   0  0  0  0  0  0
   -2.8699    2.9984    0.1415 C   0  0  0  0  0  0
    0.0098   -0.0716   -0.0173 C   0  0  0  0  0  0
   -0.8811   -1.1545   -0.0648 C   0  0  0  0  0  0
   -2.1639   -0.6433   -0.0577 N   0  0  0  0  0  0
   -0.5923   -2.5773   -0.1320 C   0  0  0  0  0  0
   -1.6678   -3.3876   -0.0425 N   0  0  0  0  0  0
    0.5590   -2.9996   -0.2417 O   0  0  0  0  0  0
   -1.6459   -4.8515   -0.0825 C   0  0  0  0  0  0
   -2.9198   -5.4895    0.5227 C   0  0  0  0  0  0
   -2.9238   -7.0302    0.4752 C   0  0  0  0  0  0
   -2.6225   -7.5704   -0.9321 C   0  0  0  0  0  0
   -1.2983   -7.0079   -1.4739 C   0  0  0  0  0  0
   -1.2634   -5.4666   -1.4556 C   0  0  0  0  0  0
   -4.2482    1.3388    0.0392 H   0  0  0  0  0  0
    0.5259    2.8360    0.1527 H   0  0  0  0  0  0
   -1.3179    4.4699    0.2366 H   0  0  0  0  0  0
   -3.6540    3.7405    0.1798 H   0  0  0  0  0  0
   -2.9759   -1.2420   -0.0946 H   0  0  0  0  0  0
   -2.5835   -2.9644   -0.0304 H   0  0  0  0  0  0
   -0.8469   -5.1582    0.5979 H   0  0  0  0  0  0
   -3.0520   -5.1609    1.5548 H   0  0  0  0  0  0
   -3.7891   -5.1366   -0.0349 H   0  0  0  0  0  0
   -2.1818   -7.4151    1.1766 H   0  0  0  0  0  0
   -3.8878   -7.4080    0.8181 H   0  0  0  0  0  0
   -2.5812   -8.6602   -0.9101 H   0  0  0  0  0  0
   -3.4373   -7.3088   -1.6090 H   0  0  0  0  0  0
   -0.4712   -7.3938   -0.8758 H   0  0  0  0  0  0
   -1.1304   -7.3697   -2.4891 H   0  0  0  0  0  0
   -1.9649   -5.1058   -2.2093 H   0  0  0  0  0  0
   -0.2719   -5.1316   -1.7627 H   0  0  0  0  0  0
    1.5315   -0.0683   -0.0079 C   0  0  0  0  0  0
    2.0634    0.0384    1.3438 N   0  0  0  0  0  0
    2.5729    1.1518    1.9612 C   0  0  0  0  0  0
    2.9505    0.7535    3.2318 C   0  0  0  0  0  0
    2.6271   -0.6106    3.2560 C   0  0  0  0  0  0
    2.0998   -1.0433    2.1330 N   0  0  0  0  0  0
    3.5104    1.5071    4.2209 N   0  0  0  0  0  0
    1.9625   -0.9563   -0.4691 H   0  0  0  0  0  0
    1.9253    0.7634   -0.5939 H   0  0  0  0  0  0
    2.6158    2.1043    1.4537 H   0  0  0  0  0  0
    2.7795   -1.2774    4.0920 H   0  0  0  0  0  0
    3.3853    1.2657    5.1936 H   0  0  0  0  0  0
    3.8692    2.4322    4.0332 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 45  1  0  0  0
 39 40  1  0  0  0
 39 42  1  0  0  0
 40 41  2  0  0  0
 40 46  1  0  0  0
 42 47  1  0  0  0
 42 48  1  0  0  0
M  END
> <s_m_entry_id>
7163

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34135.7855210703

> <r_psp_Prime_Solv_GB>
-5183.11449733302

> <r_psp_Prime_Coulomb>
-26495.7271690238

> <r_psp_Prime_vdW>
-4055.63085683536

> <r_psp_Prime_Covalent>
4421.74492476041

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.86176216655

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.943625762276

> <r_psp_Prime_Packing>
-55.8446431493322

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.9207269346

> <r_psp_Prime_Bond_SGB>
49990.094578619

> <r_psp_Prime_Angle_Covalent>
2227.30616205631

> <r_psp_Prime_Angle_SGB>
-21667.4045549509

> <r_psp_Prime_Torsion_Covalent>
1727.5180357695

> <r_psp_Prime_NB14_LJ>
4237.61283563923

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25535.6944962073

> <r_psp_Prime_NB14_SGB>
-15611.260821447

> <r_psp_Prime_NBShort_LJ>
-7878.60881169212

> <r_psp_Prime_NBShort_Lipo>
-2175.86176216655

> <r_psp_Prime_NBShort_Elec>
-53042.7437914236

> <r_psp_Prime_NBShort_SGB>
18014.3112445655

> <r_psp_Prime_NBLong_LJ>
-414.634880782472

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1011.32212619251

> <r_psp_Prime_NBLong_SGB>
-1155.89052444331

> <r_psp_Prime_Self_SGB>
-34752.9644196764

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
87

> <i_lp_mmshare_version>
53156

> <s_epik_input>
bjFbY0hdYyhbTkgyXSlbY0hdbjFbQ0gyXWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0004

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0004

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
30.234404

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,816564-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1195

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-9.14562477518417

> <r_i_glide_ligand_efficiency>
-0.365824991007367

> <r_i_glide_ligand_efficiency_sa>
-1.06967876163938

> <r_i_glide_ligand_efficiency_ln>
-2.16778714397689

> <r_i_glide_gscore>
-9.14562477518417

> <r_i_glide_evdw>
-37.435188293457

> <r_i_glide_ecoul>
-2.52054810523987

> <r_i_glide_energy>
-39.9557363986969

> <r_i_glide_einternal>
0.985478937625885

> <r_i_glide_emodel>
-63.4262803200408

> <i_i_glide_confnum>
78

> <i_i_glide_posenum>
38

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
816564

> <s_rge_R1_s_m_title>
816564

> <s_rge_R1_s_m_entry_id>
16961

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.515

> <s_rge_R1_s_m_smiles>
[*]Cn(c1)ncc1N

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
399

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
515

> <r_rge_R1_r_sd_MW>
97.1185

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
43.84

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.7373

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cn(c1)ncc1N

> <i_rge_R1_i_sd_canvasUID>
459

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cn(c1)ncc1N

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
2cee1250a88204faaab141bb22edd8340594b4356b95b949ed1f866d

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-32.653725193115

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.46313059562817

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.72100463262177

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.846020679094636

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.8585811967878

> <r_psp_MMGBSA_dG_Bind_Packing>
-7.22123260743501e-007

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
34.344277481785

> <r_psp_MMGBSA_dG_Bind_vdW>
-42.5512741138045

> <r_psp_Lig_Strain_Energy>
8.73903115345055

> <r_psp_Lig_Strain_Coulomb>
-0.37638380535444

> <r_psp_Lig_Strain_Covalent>
6.72120550073543

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.00291842423017297

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.370325355892192

> <r_psp_Lig_Strain_vdW>
2.02680252640758

> <r_psp_Ligand_Energy>
-7.88075514336055

> <r_psp_Ligand_Coulomb>
-30.3482244851736

> <r_psp_Ligand_Covalent>
24.6173943063764

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.47854863228028

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.9069944522141

> <r_psp_Ligand_vdW>
10.2356181199309

> <r_psp_Complex_Energy>
-34135.7855210703

> <r_psp_Complex_Coulomb>
-26495.7271690238

> <r_psp_Complex_Covalent>
4421.74492476041

> <r_psp_Complex_Hbond>
-550.943625762276

> <r_psp_Complex_Lipo>
-2175.86176216655

> <r_psp_Complex_Packing>
-55.8446431493322

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5183.11449733302

> <r_psp_Complex_vdW>
-4055.63085683536

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-41.3927563465186

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.08674679031174

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.846020679094408

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.8556627725525

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-7.22123310481493e-007

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
33.9739521258944

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-44.5780766402163

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.3061490077246

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.9592235115869

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-7.73991142394789

> <r_i_glide_lipo>
-5.14311744891801

> <r_i_glide_hbond>
-0.0549801934521002

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.52647133964556

> <r_i_glide_erotb>
0.829983238167626

> <r_i_glide_esite>
-0.00119740087729131

> <i_psp_ExecuteFunction_Internal_Entry_Index>
201

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   337.424

> <r_qp_dipole>
     6.439

> <r_qp_SASA>
   642.334

> <r_qp_FOSA>
   270.487

> <r_qp_FISA>
   124.194

> <r_qp_PISA>
   247.653

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1118.490

> <r_qp_donorHB>
     3.500

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0370680

> <r_qp_ACxDN^.5/SA>
   0.0145627

> <r_qp_glob>
   0.8112576

> <r_qp_QPpolrz>
    37.763

> <r_qp_QPlogPC16>
    12.007

> <r_qp_QPlogPoct>
    20.581

> <r_qp_QPlogPw>
    12.743

> <r_qp_QPlogPo/w>
     2.657

> <r_qp_QPlogS>
    -3.788

> <r_qp_CIQPlogS>
    -3.640

> <r_qp_QPlogHERG>
    -6.493

> <r_qp_QPPCaco>
   164.086

> <r_qp_QPlogBB>
    -0.597

> <r_qp_QPPMDCK>
    77.592

> <r_qp_QPlogKp>
    -4.519

> <r_qp_IP(eV)>
     7.553

> <r_qp_EA(eV)>
     0.550

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.300

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    82.148

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    91.312

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00166580104376954

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,816564
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
   -3.2950    1.7244    0.2660 C   0  0  0  0  0  0
   -2.2395    0.8132    0.1499 C   0  0  0  0  0  0
   -0.8756    1.2200    0.1008 C   0  0  0  0  0  0
   -0.5872    2.5941    0.1836 C   0  0  0  0  0  0
   -1.6354    3.5049    0.3026 C   0  0  0  0  0  0
   -2.9589    3.0759    0.3416 C   0  0  0  0  0  0
   -0.0738    0.0283   -0.0259 C   0  0  0  0  0  0
   -0.9571   -1.0609   -0.0254 C   0  0  0  0  0  0
   -2.2395   -0.5585    0.0583 N   0  0  0  0  0  0
   -0.6748   -2.4716   -0.2010 C   0  0  0  0  0  0
   -1.6229   -3.3023    0.2777 N   0  0  0  0  0  0
    0.3664   -2.8595   -0.7330 O   0  0  0  0  0  0
   -1.5859   -4.7652    0.2267 C   0  0  0  0  0  0
   -2.5344   -5.4278    1.2551 C   0  0  0  0  0  0
   -2.5292   -6.9683    1.2014 C   0  0  0  0  0  0
   -2.7566   -7.5018   -0.2221 C   0  0  0  0  0  0
   -1.7297   -6.9186   -1.2058 C   0  0  0  0  0  0
   -1.7164   -5.3771   -1.1942 C   0  0  0  0  0  0
   -4.3263    1.4051    0.2985 H   0  0  0  0  0  0
    0.4333    2.9464    0.1569 H   0  0  0  0  0  0
   -1.4179    4.5611    0.3655 H   0  0  0  0  0  0
   -3.7465    3.8095    0.4337 H   0  0  0  0  0  0
   -3.0493   -1.1613    0.0450 H   0  0  0  0  0  0
   -2.4724   -2.8973    0.6416 H   0  0  0  0  0  0
   -0.5870   -5.0530    0.5650 H   0  0  0  0  0  0
   -2.2812   -5.1020    2.2653 H   0  0  0  0  0  0
   -3.5544   -5.0917    1.0611 H   0  0  0  0  0  0
   -1.5746   -7.3388    1.5780 H   0  0  0  0  0  0
   -3.2925   -7.3645    1.8722 H   0  0  0  0  0  0
   -2.6966   -8.5908   -0.2247 H   0  0  0  0  0  0
   -3.7656   -7.2505   -0.5525 H   0  0  0  0  0  0
   -0.7355   -7.2893   -0.9514 H   0  0  0  0  0  0
   -1.9373   -7.2789   -2.2142 H   0  0  0  0  0  0
   -2.6493   -5.0304   -1.6409 H   0  0  0  0  0  0
   -0.9089   -5.0259   -1.8380 H   0  0  0  0  0  0
    4.4256   -1.2695    1.0380 C   0  0  0  0  0  0
    3.3714   -0.5551    0.3410 N   0  0  0  0  0  0
    3.4925    0.3362   -0.6891 C   0  0  0  0  0  0
    2.2057    0.7243   -1.0170 C   0  0  0  0  0  0
    1.3894    0.0030   -0.1180 C   0  0  0  0  0  0
    2.0990   -0.7569    0.6924 N   0  0  0  0  0  0
    1.8346    1.5963   -2.0006 N   0  0  0  0  0  0
    5.3995   -0.9725    0.6471 H   0  0  0  0  0  0
    4.2949   -2.3427    0.8926 H   0  0  0  0  0  0
    4.3818   -1.0379    2.1030 H   0  0  0  0  0  0
    4.4590    0.6020   -1.0912 H   0  0  0  0  0  0
    0.8638    1.8119   -2.1766 H   0  0  0  0  0  0
    2.5161    2.0488   -2.5926 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 46  1  0  0  0
 39 40  1  0  0  0
 39 42  1  0  0  0
 40 41  2  0  0  0
 42 47  1  0  0  0
 42 48  1  0  0  0
M  END
> <s_m_entry_id>
7201

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34141.321245767

> <r_psp_Prime_Solv_GB>
-5182.01794405738

> <r_psp_Prime_Coulomb>
-26497.6107694366

> <r_psp_Prime_vdW>
-4064.5763060837

> <r_psp_Prime_Covalent>
4423.88568624828

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2174.46142231541

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.287956134631

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.089228437992

> <r_psp_Prime_Bond_SGB>
49991.6218955373

> <r_psp_Prime_Angle_Covalent>
2224.5258092591

> <r_psp_Prime_Angle_SGB>
-21667.1324204549

> <r_psp_Prime_Torsion_Covalent>
1731.2706485512

> <r_psp_Prime_NB14_LJ>
4236.88418957145

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25553.6083418249

> <r_psp_Prime_NB14_SGB>
-15620.9277573614

> <r_psp_Prime_NBShort_LJ>
-7885.79473323983

> <r_psp_Prime_NBShort_Lipo>
-2174.46142231541

> <r_psp_Prime_NBShort_Elec>
-53068.7278885983

> <r_psp_Prime_NBShort_SGB>
18025.5336531947

> <r_psp_Prime_NBLong_LJ>
-415.665762415322

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.50877733677

> <r_psp_Prime_NBLong_SGB>
-1157.70169918891

> <r_psp_Prime_Self_SGB>
-34753.4116157841

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
125

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKG4zKWMoW05IMl0pW2NIXW4zW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0005

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0005

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.62258

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,816564-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1197

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.21220631527411

> <r_i_glide_ligand_efficiency>
-0.328488252610964

> <r_i_glide_ligand_efficiency_sa>
-0.960505476398426

> <r_i_glide_ligand_efficiency_ln>
-1.94653899668418

> <r_i_glide_gscore>
-8.21220631527411

> <r_i_glide_evdw>
-42.4443550109863

> <r_i_glide_ecoul>
-1.99726450443268

> <r_i_glide_energy>
-44.441619515419

> <r_i_glide_einternal>
2.31817197799683

> <r_i_glide_emodel>
-62.2714152462037

> <i_i_glide_confnum>
37

> <i_i_glide_posenum>
393

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
816564

> <s_rge_R1_s_m_title>
816564

> <s_rge_R1_s_m_entry_id>
16963

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.515

> <s_rge_R1_s_m_smiles>
[*]c1c(N)cn(n1)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
399

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
515

> <r_rge_R1_r_sd_MW>
97.1185

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
43.84

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.7373

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cn(c1)ncc1N

> <i_rge_R1_i_sd_canvasUID>
459

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cn(c1)ncc1N

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
eb345319571be70f6390188b830b08a288a4276a09b89d5f7c3e7b75

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-40.6911213890999

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-7.95538207232676

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.08115943264966

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.190351051450079

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.3757094014768

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
36.5332839005287

> <r_psp_MMGBSA_dG_Bind_vdW>
-50.7841221969375

> <r_psp_Lig_Strain_Energy>
4.52975697307028

> <r_psp_Lig_Strain_Coulomb>
-0.547854669722671

> <r_psp_Lig_Strain_Covalent>
4.08136030076386

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0490787563246826

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.103261283378004

> <r_psp_Lig_Strain_vdW>
0.843911302326443

> <r_psp_Ligand_Energy>
-5.37908364412195

> <r_psp_Ligand_Coulomb>
-30.7395734212981

> <r_psp_Ligand_Covalent>
29.3980009942249

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.56108057645131

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.9994475953234

> <r_psp_Ligand_vdW>
9.52301695472593

> <r_psp_Complex_Energy>
-34141.321245767

> <r_psp_Complex_Coulomb>
-26497.6107694366

> <r_psp_Complex_Covalent>
4423.88568624828

> <r_psp_Complex_Hbond>
-550.287956134631

> <r_psp_Complex_Lipo>
-2174.46142231541

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5182.01794405738

> <r_psp_Complex_vdW>
-4064.5763060837

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-45.2208783621172

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-7.40752740264361

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.190351051449852

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.4247881577967

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
36.4300226171526

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-51.6280334992684

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.62764485556399

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.44146728334599

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.64501518372399

> <r_i_glide_lipo>
-3.95623662608436

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.49814885350963

> <r_i_glide_erotb>
0.6639865905341

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1565

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   337.424

> <r_qp_dipole>
     3.830

> <r_qp_SASA>
   650.540

> <r_qp_FOSA>
   329.117

> <r_qp_FISA>
   107.633

> <r_qp_PISA>
   213.790

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1125.022

> <r_qp_donorHB>
     3.500

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0130368

> <r_qp_ACxDN^.5/SA>
   0.0143790

> <r_qp_glob>
   0.8041397

> <r_qp_QPpolrz>
    38.985

> <r_qp_QPlogPC16>
    11.717

> <r_qp_QPlogPoct>
    20.582

> <r_qp_QPlogPw>
    12.861

> <r_qp_QPlogPo/w>
     2.766

> <r_qp_QPlogS>
    -4.251

> <r_qp_CIQPlogS>
    -3.640

> <r_qp_QPlogHERG>
    -6.447

> <r_qp_QPPCaco>
   235.569

> <r_qp_QPlogBB>
    -0.329

> <r_qp_QPPMDCK>
   114.700

> <r_qp_QPlogKp>
    -4.525

> <r_qp_IP(eV)>
     7.366

> <r_qp_EA(eV)>
     0.271

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.396

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    85.600

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    88.629

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000565960008859946

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,816564
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
   -3.2907    1.7131    0.4088 C   0  0  0  0  0  0
   -2.2429    0.7979    0.2602 C   0  0  0  0  0  0
   -0.8797    1.2004    0.1819 C   0  0  0  0  0  0
   -0.5811    2.5718    0.2641 C   0  0  0  0  0  0
   -1.6218    3.4864    0.4144 C   0  0  0  0  0  0
   -2.9461    3.0627    0.4844 C   0  0  0  0  0  0
   -0.0881    0.0080    0.0271 C   0  0  0  0  0  0
   -0.9700   -1.0787    0.0385 C   0  0  0  0  0  0
   -2.2493   -0.5739    0.1580 N   0  0  0  0  0  0
   -0.6863   -2.4874   -0.1501 C   0  0  0  0  0  0
   -1.6513   -3.3247    0.2816 N   0  0  0  0  0  0
    0.3711   -2.8683   -0.6542 O   0  0  0  0  0  0
   -1.6173   -4.7863    0.1979 C   0  0  0  0  0  0
   -2.5952   -5.4708    1.1837 C   0  0  0  0  0  0
   -2.5896   -7.0096    1.0945 C   0  0  0  0  0  0
   -2.7799   -7.5094   -0.3465 C   0  0  0  0  0  0
   -1.7262   -6.9044   -1.2882 C   0  0  0  0  0  0
   -1.7123   -5.3637   -1.2401 C   0  0  0  0  0  0
   -4.3224    1.3982    0.4651 H   0  0  0  0  0  0
    0.4407    2.9180    0.2129 H   0  0  0  0  0  0
   -1.3978    4.5412    0.4783 H   0  0  0  0  0  0
   -3.7273    3.7997    0.6011 H   0  0  0  0  0  0
   -3.0605   -1.1748    0.1612 H   0  0  0  0  0  0
   -2.5109   -2.9250    0.6272 H   0  0  0  0  0  0
   -0.6287   -5.0851    0.5561 H   0  0  0  0  0  0
   -2.3705   -5.1691    2.2080 H   0  0  0  0  0  0
   -3.6090   -5.1288    0.9687 H   0  0  0  0  0  0
   -1.6455   -7.3905    1.4874 H   0  0  0  0  0  0
   -3.3707   -7.4201    1.7355 H   0  0  0  0  0  0
   -2.7215   -8.5982   -0.3734 H   0  0  0  0  0  0
   -3.7796   -7.2479   -0.6969 H   0  0  0  0  0  0
   -0.7394   -7.2816   -1.0147 H   0  0  0  0  0  0
   -1.9053   -7.2409   -2.3101 H   0  0  0  0  0  0
   -2.6332   -5.0049   -1.7028 H   0  0  0  0  0  0
   -0.8880   -4.9984   -1.8542 H   0  0  0  0  0  0
    1.5719    1.3447   -2.2462 C   0  0  0  0  0  0
    2.0765    0.5729   -1.1182 N   0  0  0  0  0  0
    1.3702   -0.0238   -0.0950 C   0  0  0  0  0  0
    2.3392   -0.6120    0.7145 C   0  0  0  0  0  0
    3.5508   -0.2870    0.0945 C   0  0  0  0  0  0
    3.4007    0.4298   -0.9925 N   0  0  0  0  0  0
    2.1615   -1.3332    1.8604 N   0  0  0  0  0  0
    0.5225    1.1103   -2.4258 H   0  0  0  0  0  0
    2.1391    1.1039   -3.1466 H   0  0  0  0  0  0
    1.6724    2.4083   -2.0285 H   0  0  0  0  0  0
    4.5319   -0.5716    0.4447 H   0  0  0  0  0  0
    2.9429   -1.7188    2.3709 H   0  0  0  0  0  0
    1.2399   -1.5211    2.2283 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 39 42  1  0  0  0
 40 41  2  0  0  0
 40 46  1  0  0  0
 42 47  1  0  0  0
 42 48  1  0  0  0
M  END
> <s_m_entry_id>
7209

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34135.9780510143

> <r_psp_Prime_Solv_GB>
-5191.89980803143

> <r_psp_Prime_Coulomb>
-26486.7531663087

> <r_psp_Prime_vdW>
-4057.8222411733

> <r_psp_Prime_Covalent>
4420.77894947162

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.369043132

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.66020785288

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.472293363124

> <r_psp_Prime_Bond_SGB>
49985.979997292

> <r_psp_Prime_Angle_Covalent>
2225.29700253409

> <r_psp_Prime_Angle_SGB>
-21657.9413211999

> <r_psp_Prime_Torsion_Covalent>
1728.0096535744

> <r_psp_Prime_NB14_LJ>
4239.48750421065

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25587.7585143296

> <r_psp_Prime_NB14_SGB>
-15632.6274093921

> <r_psp_Prime_NBShort_LJ>
-7882.47496684557

> <r_psp_Prime_NBShort_Lipo>
-2173.369043132

> <r_psp_Prime_NBShort_Elec>
-53093.1722680754

> <r_psp_Prime_NBShort_SGB>
18031.0704919371

> <r_psp_Prime_NBLong_LJ>
-414.834778538376

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.66058743706

> <r_psp_Prime_NBLong_SGB>
-1166.29690357539

> <r_psp_Prime_Self_SGB>
-34752.0846630932

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
133

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKG4zW0NIM10pYyhbY0hdbjMpW05IMl0pYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0006

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0006

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.399939

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,816564-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1196

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.45613922449333

> <r_i_glide_ligand_efficiency>
-0.338245568979733

> <r_i_glide_ligand_efficiency_sa>
-0.989036042507449

> <r_i_glide_ligand_efficiency_ln>
-2.00435840624854

> <r_i_glide_gscore>
-8.45613922449333

> <r_i_glide_evdw>
-42.8963966369629

> <r_i_glide_ecoul>
-1.22931122779846

> <r_i_glide_energy>
-44.1257078647614

> <r_i_glide_einternal>
1.24632406234741

> <r_i_glide_emodel>
-63.3583056930075

> <i_i_glide_confnum>
17

> <i_i_glide_posenum>
313

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
816564

> <s_rge_R1_s_m_title>
816564

> <s_rge_R1_s_m_entry_id>
16962

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.515

> <s_rge_R1_s_m_smiles>
[*]c1c(N)cnn1C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
399

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
515

> <r_rge_R1_r_sd_MW>
97.1185

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
43.84

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.7373

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cn(c1)ncc1N

> <i_rge_R1_i_sd_canvasUID>
459

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cn(c1)ncc1N

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
042d3f497de8b462864d9f786880b36136d6ad26d30c5c0477811386

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-44.5620149276947

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.4620524481943

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.91192398981002

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.562602769698742

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.2960351821484

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
23.986496298181

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.1397448155581

> <r_psp_Lig_Strain_Energy>
6.20717949263167

> <r_psp_Lig_Strain_Coulomb>
2.57886063344815

> <r_psp_Lig_Strain_Covalent>
2.9121248579225

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0542497570866669

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.24572863567269

> <r_psp_Lig_Strain_vdW>
1.90767287984704

> <r_psp_Ligand_Energy>
3.83500464722997

> <r_psp_Ligand_Coulomb>
-23.3752999175315

> <r_psp_Ligand_Covalent>
27.4604996604018

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.54837561237402

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.33452396701765

> <r_psp_Ligand_vdW>
10.6327044837513

> <r_psp_Complex_Energy>
-34135.9780510143

> <r_psp_Complex_Coulomb>
-26486.7531663087

> <r_psp_Complex_Covalent>
4420.77894947162

> <r_psp_Complex_Hbond>
-550.66020785288

> <r_psp_Complex_Lipo>
-2173.369043132

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5191.89980803143

> <r_psp_Complex_vdW>
-4057.8222411733

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.7691944202743

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-7.04091308168063

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.562602769698515

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.3502849392303

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
25.2322249338549

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-47.0474176954099

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.78248059710779

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.67372089566168

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.5625329536896

> <r_i_glide_lipo>
-4.31409341816451

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.47681588084501

> <r_i_glide_erotb>
0.6639865905341

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1150

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   337.424

> <r_qp_dipole>
     9.736

> <r_qp_SASA>
   637.048

> <r_qp_FOSA>
   306.818

> <r_qp_FISA>
   119.659

> <r_qp_PISA>
   210.571

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1111.834

> <r_qp_donorHB>
     3.500

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0852600

> <r_qp_ACxDN^.5/SA>
   0.0132152

> <r_qp_glob>
   0.8147414

> <r_qp_QPpolrz>
    38.426

> <r_qp_QPlogPC16>
    11.650

> <r_qp_QPlogPoct>
    21.200

> <r_qp_QPlogPw>
    12.395

> <r_qp_QPlogPo/w>
     2.785

> <r_qp_QPlogS>
    -4.141

> <r_qp_CIQPlogS>
    -3.804

> <r_qp_QPlogHERG>
    -6.260

> <r_qp_QPPCaco>
   181.165

> <r_qp_QPlogBB>
    -0.421

> <r_qp_QPPMDCK>
    86.356

> <r_qp_QPlogKp>
    -4.758

> <r_qp_IP(eV)>
     7.325

> <r_qp_EA(eV)>
     0.582

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.441

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    83.669

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    90.800

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000426599322476293

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,818218
                    3D
 Structure written by MMmdl.
 49 52  0  0  1  0            999 V2000
   -3.2889    1.6494    0.0107 C   0  0  0  0  0  0
   -2.2269    0.7386   -0.0159 C   0  0  0  0  0  0
   -0.8651    1.1461    0.0338 C   0  0  0  0  0  0
   -0.5825    2.5211    0.1137 C   0  0  0  0  0  0
   -1.6363    3.4327    0.1406 C   0  0  0  0  0  0
   -2.9592    3.0024    0.0900 C   0  0  0  0  0  0
   -0.0472   -0.0391   -0.0171 C   0  0  0  0  0  0
   -0.9269   -1.1307   -0.0729 C   0  0  0  0  0  0
   -2.2149   -0.6329   -0.0868 N   0  0  0  0  0  0
   -0.6214   -2.5502   -0.1246 C   0  0  0  0  0  0
   -1.6889   -3.3729   -0.0554 N   0  0  0  0  0  0
    0.5371   -2.9601   -0.2024 O   0  0  0  0  0  0
   -1.6428   -4.8365   -0.0852 C   0  0  0  0  0  0
   -2.9082   -5.4952    0.5151 C   0  0  0  0  0  0
   -2.8787   -7.0360    0.4783 C   0  0  0  0  0  0
   -2.5584   -7.5787   -0.9239 C   0  0  0  0  0  0
   -1.2423   -6.9928   -1.4605 C   0  0  0  0  0  0
   -1.2393   -5.4514   -1.4520 C   0  0  0  0  0  0
   -4.3198    1.3288   -0.0264 H   0  0  0  0  0  0
    0.4380    2.8726    0.1547 H   0  0  0  0  0  0
   -1.4230    4.4899    0.2015 H   0  0  0  0  0  0
   -3.7510    3.7368    0.1134 H   0  0  0  0  0  0
   -3.0201   -1.2399   -0.1342 H   0  0  0  0  0  0
   -2.6105   -2.9626   -0.0701 H   0  0  0  0  0  0
   -0.8438   -5.1257    0.6028 H   0  0  0  0  0  0
   -3.0542   -5.1622    1.5438 H   0  0  0  0  0  0
   -3.7808   -5.1639   -0.0503 H   0  0  0  0  0  0
   -2.1305   -7.3984    1.1850 H   0  0  0  0  0  0
   -3.8347   -7.4332    0.8214 H   0  0  0  0  0  0
   -2.4960   -8.6674   -0.8958 H   0  0  0  0  0  0
   -3.3740   -7.3364   -1.6068 H   0  0  0  0  0  0
   -0.4120   -7.3563   -0.8531 H   0  0  0  0  0  0
   -1.0580   -7.3574   -2.4719 H   0  0  0  0  0  0
   -1.9418   -5.1088   -2.2133 H   0  0  0  0  0  0
   -0.2525   -5.0980   -1.7537 H   0  0  0  0  0  0
    1.4754   -0.0219    0.0149 C   0  0  0  0  0  0
    2.0066    0.0712    1.4325 C   0  0  0  0  0  0
    2.8183    1.0647    2.0007 C   0  0  0  0  0  0
    3.0362    0.6761    3.3082 C   0  0  0  0  0  0
    2.3617   -0.5078    3.4399 N   0  0  0  0  0  0
    1.7452   -0.8784    2.3104 N   0  0  0  0  0  0
    2.2632   -1.3561    4.6140 C   0  0  0  0  0  0
    1.9015   -0.8912   -0.4837 H   0  0  0  0  0  0
    1.8420    0.8181   -0.5760 H   0  0  0  0  0  0
    3.1944    1.9528    1.5149 H   0  0  0  0  0  0
    3.5905    1.1113    4.1270 H   0  0  0  0  0  0
    2.8129   -0.9102    5.4439 H   0  0  0  0  0  0
    2.6858   -2.3365    4.3911 H   0  0  0  0  0  0
    1.2158   -1.4668    4.8974 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 41  2  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 45  1  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 42 47  1  0  0  0
 42 48  1  0  0  0
 42 49  1  0  0  0
M  END
> <s_m_entry_id>
7908

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34124.1297765562

> <r_psp_Prime_Solv_GB>
-5190.13010518857

> <r_psp_Prime_Coulomb>
-26475.945441855

> <r_psp_Prime_vdW>
-4058.67705070601

> <r_psp_Prime_Covalent>
4422.52854088184

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.55558061765

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.097605083181

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.423615546435

> <r_psp_Prime_Bond_SGB>
49970.5642328752

> <r_psp_Prime_Angle_Covalent>
2226.25882103094

> <r_psp_Prime_Angle_SGB>
-21653.76077686

> <r_psp_Prime_Torsion_Covalent>
1728.84610430446

> <r_psp_Prime_NB14_LJ>
4239.04739463595

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25569.9089028366

> <r_psp_Prime_NB14_SGB>
-15625.4950008353

> <r_psp_Prime_NBShort_LJ>
-7882.60043455208

> <r_psp_Prime_NBShort_Lipo>
-2175.55558061765

> <r_psp_Prime_NBShort_Elec>
-53065.2719489525

> <r_psp_Prime_NBShort_SGB>
18022.6899178868

> <r_psp_Prime_NBLong_LJ>
-415.124010789878

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.4176042609

> <r_psp_Prime_NBLong_SGB>
-1163.53727753098

> <r_psp_Prime_Self_SGB>
-34740.5912007243

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
832

> <i_lp_mmshare_version>
53156

> <s_epik_input>
bjFuKFtDSDNdKVtjSF1bY0hdYzFbQ0gyXWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0006

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0006

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
37.878699

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,818218-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1199

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.67623017554718

> <r_i_glide_ligand_efficiency>
-0.347049207021887

> <r_i_glide_ligand_efficiency_sa>
-1.01477803627589

> <r_i_glide_ligand_efficiency_ln>
-2.05652655724188

> <r_i_glide_gscore>
-8.67623017554718

> <r_i_glide_evdw>
-43.6814346313477

> <r_i_glide_ecoul>
-0.392254233360291

> <r_i_glide_energy>
-44.0736888647079

> <r_i_glide_einternal>
3.66568851470947

> <r_i_glide_emodel>
-64.2863888518506

> <i_i_glide_confnum>
56

> <i_i_glide_posenum>
269

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
818218

> <s_rge_R1_s_m_title>
818218

> <s_rge_R1_s_m_entry_id>
16965

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.516

> <s_rge_R1_s_m_smiles>
[*]Cc1ccn(n1)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
400

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
516

> <r_rge_R1_r_sd_MW>
96.1304

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
17.82

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.2919

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1ccn(n1)C

> <i_rge_R1_i_sd_canvasUID>
460

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1ccn(n1)C

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
573791434f8bb8808fbed9e1e771f2910d600887ae77bf3b29236a9a

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-38.113131236285

> <r_psp_MMGBSA_dG_Bind_Coulomb>
1.77010668221556

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.76230037621917

> <r_psp_MMGBSA_dG_Bind_Hbond>
-2.27373675443232e-013

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.1192994551252

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
25.9164948042117

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.4427336437125

> <r_psp_Lig_Strain_Energy>
5.54755713810452

> <r_psp_Lig_Strain_Coulomb>
-0.249321976573441

> <r_psp_Lig_Strain_Covalent>
2.76250124433034

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0846454950811524

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.064023915835449

> <r_psp_Lig_Strain_vdW>
3.05499944959332

> <r_psp_Ligand_Energy>
9.2343954139224

> <r_psp_Ligand_Coulomb>
-18.7997345942412

> <r_psp_Ligand_Covalent>
29.3597146842096

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.91164882504857

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.4948196301897

> <r_psp_Ligand_vdW>
10.0808837791923

> <r_psp_Complex_Energy>
-34124.1297765562

> <r_psp_Complex_Coulomb>
-26475.945441855

> <r_psp_Complex_Covalent>
4422.52854088184

> <r_psp_Complex_Hbond>
-550.097605083181

> <r_psp_Complex_Lipo>
-2175.55558061765

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.13010518857

> <r_psp_Complex_vdW>
-4058.67705070601

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-43.660688374337

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
2.01942865874662

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.0346539600387

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
25.8524708883788

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.4977330933102

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.5245252494514

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.2867878741771

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.03395426137617

> <r_i_glide_lipo>
-4.68742127501264

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.58020440528002

> <r_i_glide_erotb>
0.834305371316917

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
748

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   336.436

> <r_qp_dipole>
     4.881

> <r_qp_SASA>
   666.001

> <r_qp_FOSA>
   364.682

> <r_qp_FISA>
    50.711

> <r_qp_PISA>
   250.608

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1155.923

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0206083

> <r_qp_ACxDN^.5/SA>
   0.0084938

> <r_qp_glob>
   0.7997908

> <r_qp_QPpolrz>
    39.931

> <r_qp_QPlogPC16>
    11.540

> <r_qp_QPlogPoct>
    18.030

> <r_qp_QPlogPw>
     9.358

> <r_qp_QPlogPo/w>
     4.608

> <r_qp_QPlogS>
    -6.138

> <r_qp_CIQPlogS>
    -5.173

> <r_qp_QPlogHERG>
    -5.967

> <r_qp_QPPCaco>
  3273.488

> <r_qp_QPlogBB>
    -0.206

> <r_qp_QPPMDCK>
  1782.443

> <r_qp_QPlogKp>
    -1.187

> <r_qp_IP(eV)>
     8.230

> <r_qp_EA(eV)>
     0.242

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.733

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    64.367

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0159041645930357

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,818218
                    3D
 Structure written by MMmdl.
 49 52  0  0  1  0            999 V2000
   -3.2629    1.6465   -0.0521 C   0  0  0  0  0  0
   -2.2043    0.7316   -0.0586 C   0  0  0  0  0  0
   -0.8422    1.1330    0.0213 C   0  0  0  0  0  0
   -0.5558    2.5064    0.1128 C   0  0  0  0  0  0
   -1.6065    3.4221    0.1226 C   0  0  0  0  0  0
   -2.9299    2.9978    0.0414 C   0  0  0  0  0  0
   -0.0288   -0.0560   -0.0140 C   0  0  0  0  0  0
   -0.9117   -1.1438   -0.0898 C   0  0  0  0  0  0
   -2.1965   -0.6396   -0.1341 N   0  0  0  0  0  0
   -0.6136   -2.5646   -0.1495 C   0  0  0  0  0  0
   -1.6837   -3.3808   -0.0506 N   0  0  0  0  0  0
    0.5399   -2.9800   -0.2617 O   0  0  0  0  0  0
   -1.6537   -4.8448   -0.0827 C   0  0  0  0  0  0
   -2.9283   -5.4867    0.5174 C   0  0  0  0  0  0
   -2.9268   -7.0276    0.4739 C   0  0  0  0  0  0
   -2.6133   -7.5692   -0.9301 C   0  0  0  0  0  0
   -1.2837   -7.0072   -1.4578 C   0  0  0  0  0  0
   -1.2561   -5.4659   -1.4490 C   0  0  0  0  0  0
   -4.2939    1.3301   -0.1132 H   0  0  0  0  0  0
    0.4647    2.8541    0.1769 H   0  0  0  0  0  0
   -1.3910    4.4782    0.1947 H   0  0  0  0  0  0
   -3.7195    3.7350    0.0521 H   0  0  0  0  0  0
   -3.0028   -1.2428   -0.2033 H   0  0  0  0  0  0
   -2.6019   -2.9631   -0.0329 H   0  0  0  0  0  0
   -0.8579   -5.1428    0.6050 H   0  0  0  0  0  0
   -3.0679   -5.1559    1.5477 H   0  0  0  0  0  0
   -3.7957   -5.1398   -0.0466 H   0  0  0  0  0  0
   -2.1877   -7.4077    1.1810 H   0  0  0  0  0  0
   -3.8915   -7.4086    0.8112 H   0  0  0  0  0  0
   -2.5742   -8.6588   -0.9080 H   0  0  0  0  0  0
   -3.4211   -7.3056   -1.6148 H   0  0  0  0  0  0
   -0.4639   -7.3855   -0.8448 H   0  0  0  0  0  0
   -1.0998   -7.3759   -2.4676 H   0  0  0  0  0  0
   -1.9523   -5.1131   -2.2116 H   0  0  0  0  0  0
   -0.2634   -5.1285   -1.7495 H   0  0  0  0  0  0
    2.4681   -1.4386    4.5919 C   0  0  0  0  0  0
    2.4092   -0.5155    3.3978 C   0  0  0  0  0  0
    2.8389    0.8150    3.2884 C   0  0  0  0  0  0
    2.5551    1.1976    1.9919 C   0  0  0  0  0  0
    1.9755    0.0977    1.4171 N   0  0  0  0  0  0
    1.8979   -0.9418    2.2622 N   0  0  0  0  0  0
    1.4920   -0.0454    0.0505 C   0  0  0  0  0  0
    2.9138   -0.9531    5.4604 H   0  0  0  0  0  0
    3.0618   -2.3294    4.3845 H   0  0  0  0  0  0
    1.4746   -1.7756    4.8897 H   0  0  0  0  0  0
    3.2980    1.4165    4.0589 H   0  0  0  0  0  0
    2.7006    2.1168    1.4436 H   0  0  0  0  0  0
    1.9460   -0.9419   -0.3703 H   0  0  0  0  0  0
    1.9008    0.7735   -0.5429 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 41  2  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 46  1  0  0  0
 39 40  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 42 48  1  0  0  0
 42 49  1  0  0  0
M  END
> <s_m_entry_id>
7899

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34133.5540429826

> <r_psp_Prime_Solv_GB>
-5194.1799158506

> <r_psp_Prime_Coulomb>
-26472.1378481643

> <r_psp_Prime_vdW>
-4063.9573801948

> <r_psp_Prime_Covalent>
4416.97446405368

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.9011838093

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.099645029719

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.327660817664

> <r_psp_Prime_Bond_SGB>
49973.1850606815

> <r_psp_Prime_Angle_Covalent>
2224.75440847986

> <r_psp_Prime_Angle_SGB>
-21656.2072016365

> <r_psp_Prime_Torsion_Covalent>
1724.89239475615

> <r_psp_Prime_NB14_LJ>
4236.80620729985

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25570.1213357921

> <r_psp_Prime_NB14_SGB>
-15624.9329976481

> <r_psp_Prime_NBShort_LJ>
-7885.5022958679

> <r_psp_Prime_NBShort_Lipo>
-2173.9011838093

> <r_psp_Prime_NBShort_Elec>
-53062.3894241074

> <r_psp_Prime_NBShort_SGB>
18023.4005384805

> <r_psp_Prime_NBLong_LJ>
-415.261291626753

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1020.13024015105

> <r_psp_Prime_NBLong_SGB>
-1167.1824106363

> <r_psp_Prime_Self_SGB>
-34742.4429050917

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
823

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11jMVtjSF1bY0hdbihuMSlbQ0gyXWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0006

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0006

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
32.454699

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,818218-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1202

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.35083632240699

> <r_i_glide_ligand_efficiency>
-0.33403345289628

> <r_i_glide_ligand_efficiency_sa>
-0.976719740377234

> <r_i_glide_ligand_efficiency_ln>
-1.97939846278075

> <r_i_glide_gscore>
-8.35083632240699

> <r_i_glide_evdw>
-42.8262786865234

> <r_i_glide_ecoul>
-0.49014139175415

> <r_i_glide_energy>
-43.3164200782776

> <r_i_glide_einternal>
2.09680438041687

> <r_i_glide_emodel>
-63.6745962727469

> <i_i_glide_confnum>
32

> <i_i_glide_posenum>
271

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
818218

> <s_rge_R1_s_m_title>
818218

> <s_rge_R1_s_m_entry_id>
16968

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.516

> <s_rge_R1_s_m_smiles>
[*]Cn(n1)ccc1C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
400

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
516

> <r_rge_R1_r_sd_MW>
96.1304

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
17.82

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.2919

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1ccn(n1)C

> <i_rge_R1_i_sd_canvasUID>
460

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1ccn(n1)C

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
a796f2670858c8cca1869abcd3d5d227839220d71d2d1cbd0cdbd34e

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-44.6499118440624

> <r_psp_MMGBSA_dG_Bind_Coulomb>
4.48573257033422

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.93119932135778

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00203994653804784

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.0993566739639

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
21.0703970677305

> <r_psp_MMGBSA_dG_Bind_vdW>
-50.0358441829017

> <r_psp_Lig_Strain_Energy>
3.7057598680524

> <r_psp_Lig_Strain_Coulomb>
-0.0612648703337797

> <r_psp_Lig_Strain_Covalent>
1.93140018947028

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.119546134705497

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.124447652953933

> <r_psp_Lig_Strain_vdW>
2.07961833657532

> <r_psp_Ligand_Energy>
6.34690959527074

> <r_psp_Ligand_Coulomb>
-17.7077667916354

> <r_psp_Ligand_Covalent>
24.6367389109084

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.27719479785733

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-8.69853255574102

> <r_psp_Ligand_vdW>
9.39366482959615

> <r_psp_Complex_Energy>
-34133.5540429826

> <r_psp_Complex_Coulomb>
-26472.1378481643

> <r_psp_Complex_Covalent>
4416.97446405368

> <r_psp_Complex_Hbond>
-550.099645029719

> <r_psp_Complex_Lipo>
-2173.9011838093

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5194.1799158506

> <r_psp_Complex_vdW>
-4063.9573801948

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.3556717120664

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
4.54699744062964

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00203994653782047

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.9798105392533

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
21.1948447206869

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-52.1154625194813

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.7859964737625

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.67899471064375

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.5833671569268

> <r_i_glide_lipo>
-4.55329902379363

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.41700752684099

> <r_i_glide_erotb>
0.834305371316917

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1306

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   336.436

> <r_qp_dipole>
     6.737

> <r_qp_SASA>
   663.387

> <r_qp_FOSA>
   365.994

> <r_qp_FISA>
    53.017

> <r_qp_PISA>
   244.375

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1153.338

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0393508

> <r_qp_ACxDN^.5/SA>
   0.0085272

> <r_qp_glob>
   0.8017444

> <r_qp_QPpolrz>
    39.768

> <r_qp_QPlogPC16>
    11.486

> <r_qp_QPlogPoct>
    18.239

> <r_qp_QPlogPw>
     9.325

> <r_qp_QPlogPo/w>
     4.569

> <r_qp_QPlogS>
    -6.092

> <r_qp_CIQPlogS>
    -5.173

> <r_qp_QPlogHERG>
    -5.905

> <r_qp_QPPCaco>
  3112.721

> <r_qp_QPlogBB>
    -0.227

> <r_qp_QPPMDCK>
  1688.014

> <r_qp_QPlogKp>
    -1.252

> <r_qp_IP(eV)>
     8.625

> <r_qp_EA(eV)>
     0.596

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.726

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    64.807

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0152489972991695

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,818220
                    3D
 Structure written by MMmdl.
 49 52  0  0  1  0            999 V2000
   -3.3572    1.6618    0.0740 C   0  0  0  0  0  0
   -2.2873    0.7608    0.0347 C   0  0  0  0  0  0
   -0.9295    1.1839    0.0009 C   0  0  0  0  0  0
   -0.6593    2.5635    0.0031 C   0  0  0  0  0  0
   -1.7215    3.4652    0.0410 C   0  0  0  0  0  0
   -3.0400    3.0203    0.0763 C   0  0  0  0  0  0
   -0.1021    0.0054   -0.0325 C   0  0  0  0  0  0
   -0.9699   -1.0952   -0.0269 C   0  0  0  0  0  0
   -2.2629   -0.6128    0.0140 N   0  0  0  0  0  0
   -0.6435   -2.5085   -0.0964 C   0  0  0  0  0  0
   -1.6927   -3.3502    0.0154 N   0  0  0  0  0  0
    0.5174   -2.8943   -0.2399 O   0  0  0  0  0  0
   -1.6274   -4.8124   -0.0455 C   0  0  0  0  0  0
   -2.8722   -5.5001    0.5664 C   0  0  0  0  0  0
   -2.8289   -7.0394    0.4935 C   0  0  0  0  0  0
   -2.5285   -7.5475   -0.9258 C   0  0  0  0  0  0
   -1.2287   -6.9365   -1.4728 C   0  0  0  0  0  0
   -1.2430   -5.3956   -1.4323 C   0  0  0  0  0  0
   -4.3849    1.3303    0.0978 H   0  0  0  0  0  0
    0.3574    2.9267   -0.0259 H   0  0  0  0  0  0
   -1.5187    4.5263    0.0424 H   0  0  0  0  0  0
   -3.8386    3.7473    0.1043 H   0  0  0  0  0  0
   -3.0619   -1.2295    0.0179 H   0  0  0  0  0  0
   -2.6202   -2.9545    0.0465 H   0  0  0  0  0  0
   -0.8109   -5.1035    0.6204 H   0  0  0  0  0  0
   -2.9998   -5.1932    1.6057 H   0  0  0  0  0  0
   -3.7602   -5.1666    0.0269 H   0  0  0  0  0  0
   -2.0661   -7.4114    1.1792 H   0  0  0  0  0  0
   -3.7760   -7.4533    0.8420 H   0  0  0  0  0  0
   -2.4551   -8.6358   -0.9232 H   0  0  0  0  0  0
   -3.3586   -7.2979   -1.5885 H   0  0  0  0  0  0
   -0.3832   -7.3037   -0.8889 H   0  0  0  0  0  0
   -1.0602   -7.2780   -2.4949 H   0  0  0  0  0  0
   -1.9642   -5.0462   -2.1729 H   0  0  0  0  0  0
   -0.2662   -5.0256   -1.7461 H   0  0  0  0  0  0
    4.4534   -0.0565   -0.6843 C   0  0  0  0  0  0
    3.3611   -0.0255   -1.7299 C   0  0  0  0  0  0
    3.4024   -0.0230   -3.1143 C   0  0  0  0  0  0
    2.0733    0.0149   -3.5353 C   0  0  0  0  0  0
    1.2379    0.0389   -2.5263 N   0  0  0  0  0  0
    2.0157    0.0085   -1.4267 N   0  0  0  0  0  0
    1.4239    0.0277   -0.0812 C   0  0  0  0  0  0
    5.4456   -0.0706   -1.1358 H   0  0  0  0  0  0
    4.3771   -0.9396   -0.0496 H   0  0  0  0  0  0
    4.4103    0.8154   -0.0313 H   0  0  0  0  0  0
    4.2826   -0.0456   -3.7395 H   0  0  0  0  0  0
    1.7286    0.0266   -4.5588 H   0  0  0  0  0  0
    1.8069    0.9138    0.4264 H   0  0  0  0  0  0
    1.8401   -0.8188    0.4647 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 41  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 38 46  1  0  0  0
 39 40  2  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
 42 48  1  0  0  0
 42 49  1  0  0  0
M  END
> <s_m_entry_id>
7970

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34121.5505797096

> <r_psp_Prime_Solv_GB>
-5194.28443395883

> <r_psp_Prime_Coulomb>
-26467.9702423522

> <r_psp_Prime_vdW>
-4055.90656191575

> <r_psp_Prime_Covalent>
4418.79642813612

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.43762814312

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.495607488279

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.456568841818

> <r_psp_Prime_Bond_SGB>
49966.7937165441

> <r_psp_Prime_Angle_Covalent>
2225.67853121288

> <r_psp_Prime_Angle_SGB>
-21649.1778537404

> <r_psp_Prime_Torsion_Covalent>
1725.66132808143

> <r_psp_Prime_NB14_LJ>
4238.5813275928

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25583.2379146531

> <r_psp_Prime_NB14_SGB>
-15628.6280223756

> <r_psp_Prime_NBShort_LJ>
-7879.42313658958

> <r_psp_Prime_NBShort_Lipo>
-2175.43762814312

> <r_psp_Prime_NBShort_Elec>
-53068.6503527292

> <r_psp_Prime_NBShort_SGB>
18023.9555515983

> <r_psp_Prime_NBLong_LJ>
-415.064752918966

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.44219572388

> <r_psp_Prime_NBLong_SGB>
-1168.7516506938

> <r_psp_Prime_Self_SGB>
-34738.4761752914

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
894

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11jMVtjSF1bY0hdbm4xW0NIMl1jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0007

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0007

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
33.635476

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,818220-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1206

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.50534430852592

> <r_i_glide_ligand_efficiency>
-0.340213772341037

> <r_i_glide_ligand_efficiency_sa>
-0.994791104042136

> <r_i_glide_ligand_efficiency_ln>
-2.01602148572165

> <r_i_glide_gscore>
-8.50534430852592

> <r_i_glide_evdw>
-43.2638130187988

> <r_i_glide_ecoul>
-0.898249804973602

> <r_i_glide_energy>
-44.1620628237724

> <r_i_glide_einternal>
5.63075590133667

> <r_i_glide_emodel>
-63.8464341356267

> <i_i_glide_confnum>
26

> <i_i_glide_posenum>
52

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
818220

> <s_rge_R1_s_m_title>
818220

> <s_rge_R1_s_m_entry_id>
16972

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.517

> <s_rge_R1_s_m_smiles>
[*]Cn1nccc1C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
401

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
517

> <r_rge_R1_r_sd_MW>
96.1304

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
17.82

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.2919

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1ccnn1C

> <i_rge_R1_i_sd_canvasUID>
461

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1ccnn1C

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
ce04c546f575ec384d096ccee98aea564aa8034d16d3df9318708bdf

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-44.1472420737264

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.36622545837236

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.70502113699604

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.398002405097827

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.531556722286

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
23.131645759534

> <r_psp_MMGBSA_dG_Bind_vdW>
-42.6881243843918

> <r_psp_Lig_Strain_Energy>
7.8199435787639

> <r_psp_Lig_Strain_Coulomb>
-1.08749455131596

> <r_psp_Lig_Strain_Covalent>
4.70522200510812

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.162093669765462

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.590475762801589

> <r_psp_Lig_Strain_vdW>
3.77383403193556

> <r_psp_Ligand_Energy>
17.847703097881

> <r_psp_Ligand_Coulomb>
-3.68820295084009

> <r_psp_Ligand_Covalent>
23.6848811777162

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.38143908335152

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.8642993557774

> <r_psp_Ligand_vdW>
10.0967633101337

> <r_psp_Complex_Energy>
-34121.5505797096

> <r_psp_Complex_Coulomb>
-26467.9702423522

> <r_psp_Complex_Covalent>
4418.79642813612

> <r_psp_Complex_Hbond>
-550.495607488279

> <r_psp_Complex_Lipo>
-2175.43762814312

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5194.28443395883

> <r_psp_Complex_vdW>
-4055.90656191575

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-51.9671856524365

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.27873090709909

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.3980024050976

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.3694630525156

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
22.5411699967335

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.461958416332

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.76588968294906

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.64883452442358

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.4642193575597

> <r_i_glide_lipo>
-4.94511557537441

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.03960393476165

> <r_i_glide_erotb>
0.834305371316917

> <r_i_glide_esite>
-0.0570020480207974

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1064

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   336.436

> <r_qp_dipole>
     5.907

> <r_qp_SASA>
   665.262

> <r_qp_FOSA>
   338.065

> <r_qp_FISA>
    54.294

> <r_qp_PISA>
   272.903

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1155.530

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0301919

> <r_qp_ACxDN^.5/SA>
   0.0074403

> <r_qp_glob>
   0.8004979

> <r_qp_QPpolrz>
    40.128

> <r_qp_QPlogPC16>
    11.718

> <r_qp_QPlogPoct>
    18.017

> <r_qp_QPlogPw>
     9.040

> <r_qp_QPlogPo/w>
     4.803

> <r_qp_QPlogS>
    -6.281

> <r_qp_CIQPlogS>
    -5.353

> <r_qp_QPlogHERG>
    -6.062

> <r_qp_QPPCaco>
  3027.149

> <r_qp_QPlogBB>
    -0.242

> <r_qp_QPPMDCK>
  1637.912

> <r_qp_QPlogKp>
    -1.175

> <r_qp_IP(eV)>
     8.508

> <r_qp_EA(eV)>
     0.516

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.819

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    64.958

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0117903933152903

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,818220
                    3D
 Structure written by MMmdl.
 49 52  0  0  1  0            999 V2000
   -3.3340    1.7280   -0.2070 C   0  0  0  0  0  0
   -2.2672    0.8254   -0.1350 C   0  0  0  0  0  0
   -0.9062    1.2436   -0.1440 C   0  0  0  0  0  0
   -0.6322    2.6197   -0.2403 C   0  0  0  0  0  0
   -1.6917    3.5219   -0.3152 C   0  0  0  0  0  0
   -3.0123    3.0821   -0.2975 C   0  0  0  0  0  0
   -0.0902    0.0591   -0.0484 C   0  0  0  0  0  0
   -0.9618   -1.0378   -0.0154 C   0  0  0  0  0  0
   -2.2512   -0.5464   -0.0443 N   0  0  0  0  0  0
   -0.6600   -2.4471    0.1387 C   0  0  0  0  0  0
   -1.6288   -3.2825   -0.2881 N   0  0  0  0  0  0
    0.4129   -2.8298    0.6074 O   0  0  0  0  0  0
   -1.5817   -4.7454   -0.2440 C   0  0  0  0  0  0
   -1.6337   -5.3617    1.1800 C   0  0  0  0  0  0
   -1.6402   -6.9032    1.1873 C   0  0  0  0  0  0
   -2.7157   -7.4884    0.2582 C   0  0  0  0  0  0
   -2.5664   -6.9499   -1.1736 C   0  0  0  0  0  0
   -2.5816   -5.4095   -1.2216 C   0  0  0  0  0  0
   -4.3631    1.4001   -0.1962 H   0  0  0  0  0  0
    0.3856    2.9797   -0.2582 H   0  0  0  0  0  0
   -1.4854    4.5797   -0.3890 H   0  0  0  0  0  0
   -3.8087    3.8095   -0.3569 H   0  0  0  0  0  0
   -3.0544   -1.1564    0.0013 H   0  0  0  0  0  0
   -2.5004   -2.8811   -0.6002 H   0  0  0  0  0  0
   -0.6012   -5.0273   -0.6371 H   0  0  0  0  0  0
   -0.7938   -5.0095    1.7801 H   0  0  0  0  0  0
   -2.5423   -5.0199    1.6782 H   0  0  0  0  0  0
   -0.6596   -7.2681    0.8776 H   0  0  0  0  0  0
   -1.7908   -7.2678    2.2043 H   0  0  0  0  0  0
   -2.6508   -8.5772    0.2543 H   0  0  0  0  0  0
   -3.7070   -7.2421    0.6421 H   0  0  0  0  0  0
   -1.6317   -7.3156   -1.6015 H   0  0  0  0  0  0
   -3.3631   -7.3477   -1.8035 H   0  0  0  0  0  0
   -3.5911   -5.0796   -0.9706 H   0  0  0  0  0  0
   -2.3860   -5.0797   -2.2433 H   0  0  0  0  0  0
    1.9592    1.7540    1.9421 C   0  0  0  0  0  0
    2.2206    0.7730    0.8177 C   0  0  0  0  0  0
    1.3704    0.0478   -0.0132 C   0  0  0  0  0  0
    2.2283   -0.7089   -0.8224 C   0  0  0  0  0  0
    3.4949   -0.5041   -0.5583 N   0  0  0  0  0  0
    3.4891    0.4111    0.4184 N   0  0  0  0  0  0
    4.7641    0.8310    0.9831 C   0  0  0  0  0  0
    0.9038    1.7969    2.2106 H   0  0  0  0  0  0
    2.2643    2.7651    1.6719 H   0  0  0  0  0  0
    2.5022    1.4831    2.8478 H   0  0  0  0  0  0
    1.9205   -1.4035   -1.5902 H   0  0  0  0  0  0
    4.6828    1.8451    1.3750 H   0  0  0  0  0  0
    5.5420    0.8163    0.2176 H   0  0  0  0  0  0
    5.0387    0.1528    1.7915 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 41  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 39 46  1  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
 42 47  1  0  0  0
 42 48  1  0  0  0
 42 49  1  0  0  0
M  END
> <s_m_entry_id>
7874

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34129.1972187138

> <r_psp_Prime_Solv_GB>
-5188.50321539795

> <r_psp_Prime_Coulomb>
-26477.046779017

> <r_psp_Prime_vdW>
-4060.11369051237

> <r_psp_Prime_Covalent>
4419.48026551883

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.66326164084

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.098003676895

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.42536939067

> <r_psp_Prime_Bond_SGB>
49966.3172664217

> <r_psp_Prime_Angle_Covalent>
2225.00156770505

> <r_psp_Prime_Angle_SGB>
-21650.5543890867

> <r_psp_Prime_Torsion_Covalent>
1727.05332842311

> <r_psp_Prime_NB14_LJ>
4239.37566927354

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25579.2109158504

> <r_psp_Prime_NB14_SGB>
-15628.3929984101

> <r_psp_Prime_NBShort_LJ>
-7884.49421528004

> <r_psp_Prime_NBShort_Lipo>
-2176.66326164084

> <r_psp_Prime_NBShort_Elec>
-53074.1627138118

> <r_psp_Prime_NBShort_SGB>
18025.5685899954

> <r_psp_Prime_NBLong_LJ>
-414.995144505867

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.90501894437

> <r_psp_Prime_NBLong_SGB>
-1163.12333350936

> <r_psp_Prime_Self_SGB>
-34738.3183508089

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
798

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKGMzW0NIM10pW2NIXW5uM1tDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0005

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0005

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.062472

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,818220-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1204

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.50048793757549

> <r_i_glide_ligand_efficiency>
-0.340019517503019

> <r_i_glide_ligand_efficiency_sa>
-0.994223099450649

> <r_i_glide_ligand_efficiency_ln>
-2.0148703802727

> <r_i_glide_gscore>
-8.50048793757549

> <r_i_glide_evdw>
-42.4344825744629

> <r_i_glide_ecoul>
-0.810429096221924

> <r_i_glide_energy>
-43.2449116706848

> <r_i_glide_einternal>
3.00792074203491

> <r_i_glide_emodel>
-62.1481820458881

> <i_i_glide_confnum>
4

> <i_i_glide_posenum>
186

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
818220

> <s_rge_R1_s_m_title>
818220

> <s_rge_R1_s_m_entry_id>
16970

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.517

> <s_rge_R1_s_m_smiles>
[*]c1c(C)n(C)nc1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
401

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
517

> <r_rge_R1_r_sd_MW>
96.1304

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
17.82

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.2919

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1ccnn1C

> <i_rge_R1_i_sd_canvasUID>
461

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1ccnn1C

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
549eecb3afce25713b6f4a98898d77bba0eabfb724bc3b7cbdc6f61a

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-44.8530622231265

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.42367545853631

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.09500837408086

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.000398593713612172

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.0031465981606

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.384410504148

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.9052604508579

> <r_psp_Lig_Strain_Energy>
6.90351139146

> <r_psp_Lig_Strain_Coulomb>
0.253737268372447

> <r_psp_Lig_Strain_Covalent>
3.09520924219429

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.192849102024377

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.673052453439794

> <r_psp_Lig_Strain_vdW>
2.6886633254291

> <r_psp_Ligand_Energy>
10.9068842431307

> <r_psp_Ligand_Coulomb>
-12.7072896154761

> <r_psp_Ligand_Covalent>
25.9787313233415

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.13548270520211

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.3358455395102

> <r_psp_Ligand_vdW>
10.1067707799776

> <r_psp_Complex_Energy>
-34129.1972187138

> <r_psp_Complex_Coulomb>
-26477.046779017

> <r_psp_Complex_Covalent>
4419.48026551883

> <r_psp_Complex_Hbond>
-550.098003676895

> <r_psp_Complex_Lipo>
-2176.66326164084

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.50321539795

> <r_psp_Complex_vdW>
-4060.11369051237

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-51.7565736145334

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.67741272694911

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.000398593713384798

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.19599570018

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
27.7113580507103

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.5939237762918

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.79412248892506

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.69118373338759

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.6315198846905

> <r_i_glide_lipo>
-4.50662658930371

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.41801715216888

> <r_i_glide_erotb>
0.667444297053534

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1071

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   336.436

> <r_qp_dipole>
     6.055

> <r_qp_SASA>
   655.329

> <r_qp_FOSA>
   382.182

> <r_qp_FISA>
    74.469

> <r_qp_PISA>
   198.677

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1142.752

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0320843

> <r_qp_ACxDN^.5/SA>
   0.0075531

> <r_qp_glob>
   0.8066288

> <r_qp_QPpolrz>
    40.192

> <r_qp_QPlogPC16>
    11.208

> <r_qp_QPlogPoct>
    18.134

> <r_qp_QPlogPw>
     9.090

> <r_qp_QPlogPo/w>
     4.498

> <r_qp_QPlogS>
    -6.429

> <r_qp_CIQPlogS>
    -5.353

> <r_qp_QPlogHERG>
    -5.608

> <r_qp_QPPCaco>
  1948.542

> <r_qp_QPlogBB>
    -0.320

> <r_qp_QPPMDCK>
  1017.401

> <r_qp_QPlogKp>
    -2.000

> <r_qp_IP(eV)>
     8.143

> <r_qp_EA(eV)>
     0.402

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.872

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    65.434

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00125185024183188

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,818278
                    3D
 Structure written by MMmdl.
 49 52  0  0  1  0            999 V2000
   -3.2988   -1.7103   -0.1288 C   0  0  0  0  0  0
   -2.2329   -0.8092   -0.0300 C   0  0  0  0  0  0
   -0.8717   -1.2285   -0.0068 C   0  0  0  0  0  0
   -0.5984   -2.6057   -0.0959 C   0  0  0  0  0  0
   -1.6570   -3.5062   -0.1984 C   0  0  0  0  0  0
   -2.9770   -3.0646   -0.2131 C   0  0  0  0  0  0
   -0.0553   -0.0444    0.1047 C   0  0  0  0  0  0
   -0.9313    1.0517    0.1311 C   0  0  0  0  0  0
   -2.2190    0.5618    0.0653 N   0  0  0  0  0  0
   -0.6429    2.4583    0.3189 C   0  0  0  0  0  0
   -1.5467    3.2951   -0.2297 N   0  0  0  0  0  0
    0.3631    2.8370    0.9208 O   0  0  0  0  0  0
   -1.4962    4.7576   -0.1849 C   0  0  0  0  0  0
   -2.3317    5.4254   -1.3035 C   0  0  0  0  0  0
   -2.3079    6.9660   -1.2585 C   0  0  0  0  0  0
   -2.6633    7.5135    0.1334 C   0  0  0  0  0  0
   -1.7464    6.9210    1.2157 C   0  0  0  0  0  0
   -1.7572    5.3795    1.2130 C   0  0  0  0  0  0
   -4.3275   -1.3813   -0.1418 H   0  0  0  0  0  0
    0.4182   -2.9698   -0.0891 H   0  0  0  0  0  0
   -1.4500   -4.5640   -0.2684 H   0  0  0  0  0  0
   -3.7727   -3.7908   -0.2931 H   0  0  0  0  0  0
   -3.0224    1.1725    0.0968 H   0  0  0  0  0  0
   -2.3697    2.8959   -0.6560 H   0  0  0  0  0  0
   -0.4656    5.0316   -0.4258 H   0  0  0  0  0  0
   -1.9863    5.0893   -2.2826 H   0  0  0  0  0  0
   -3.3704    5.1048   -1.2076 H   0  0  0  0  0  0
   -1.3154    7.3196   -1.5429 H   0  0  0  0  0  0
   -2.9965    7.3681   -2.0026 H   0  0  0  0  0  0
   -2.5854    8.6014    0.1357 H   0  0  0  0  0  0
   -3.7036    7.2809    0.3655 H   0  0  0  0  0  0
   -0.7261    7.2739    1.0564 H   0  0  0  0  0  0
   -2.0438    7.2911    2.1975 H   0  0  0  0  0  0
   -2.7355    5.0501    1.5669 H   0  0  0  0  0  0
   -1.0231    5.0189    1.9347 H   0  0  0  0  0  0
    4.3946    2.8317   -0.2254 C   0  0  0  0  0  0
    4.4764    1.3886   -0.7536 C   0  0  0  0  0  0
    3.4074    0.5603   -0.2070 N   0  0  0  0  0  0
    3.5254   -0.5178    0.6304 C   0  0  0  0  0  0
    2.2289   -0.9279    0.8741 C   0  0  0  0  0  0
    1.4087   -0.0418    0.1590 C   0  0  0  0  0  0
    2.1292    0.8434   -0.4995 N   0  0  0  0  0  0
    5.2068    3.4375   -0.6275 H   0  0  0  0  0  0
    4.4683    2.8603    0.8625 H   0  0  0  0  0  0
    3.4570    3.3118   -0.5089 H   0  0  0  0  0  0
    4.4028    1.3684   -1.8419 H   0  0  0  0  0  0
    5.4359    0.9415   -0.4897 H   0  0  0  0  0  0
    4.4877   -0.8755    0.9662 H   0  0  0  0  0  0
    1.9134   -1.7513    1.4977 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 46  1  0  0  0
 37 47  1  0  0  0
 38 42  1  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 49  1  0  0  0
 41 42  2  0  0  0
M  END
> <s_m_entry_id>
7900

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34127.4239058466

> <r_psp_Prime_Solv_GB>
-5185.54025839688

> <r_psp_Prime_Coulomb>
-26477.2240063895

> <r_psp_Prime_vdW>
-4065.87205559097

> <r_psp_Prime_Covalent>
4423.41042416387

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.84723517821

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.098240467342

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.086390594369

> <r_psp_Prime_Bond_SGB>
49969.0620841347

> <r_psp_Prime_Angle_Covalent>
2223.34104366398

> <r_psp_Prime_Angle_SGB>
-21652.718219996

> <r_psp_Prime_Torsion_Covalent>
1732.98298990552

> <r_psp_Prime_NB14_LJ>
4238.16996211966

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25570.5533379682

> <r_psp_Prime_NB14_SGB>
-15624.7245471623

> <r_psp_Prime_NBShort_LJ>
-7888.71977634767

> <r_psp_Prime_NBShort_Lipo>
-2175.84723517821

> <r_psp_Prime_NBShort_Elec>
-53065.5141844236

> <r_psp_Prime_NBShort_SGB>
18022.9789078585

> <r_psp_Prime_NBLong_LJ>
-415.322241362956

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.7368400659

> <r_psp_Prime_NBLong_SGB>
-1159.97534902414

> <r_psp_Prime_Self_SGB>
-34740.1631342076

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
824

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11bQ0gyXW4xW2NIXVtjSF1jKG4xKS1jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0001

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0001

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.895507

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,818278-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1210

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-9.22787682274909

> <r_i_glide_ligand_efficiency>
-0.369115072909964

> <r_i_glide_ligand_efficiency_sa>
-1.07929901947243

> <r_i_glide_ligand_efficiency_ln>
-2.18728334414473

> <r_i_glide_gscore>
-9.22787682274909

> <r_i_glide_evdw>
-40.3850784301758

> <r_i_glide_ecoul>
-1.62150001525879

> <r_i_glide_energy>
-42.0065784454346

> <r_i_glide_einternal>
3.88742280006409

> <r_i_glide_emodel>
-61.5259740672451

> <i_i_glide_confnum>
24

> <i_i_glide_posenum>
216

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
818278

> <s_rge_R1_s_m_title>
818278

> <s_rge_R1_s_m_entry_id>
16976

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.518

> <s_rge_R1_s_m_smiles>
[*]c1ccn(n1)CC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
402

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
518

> <r_rge_R1_r_sd_MW>
96.1304

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
17.82

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.3581

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CCn1cccn1

> <i_rge_R1_i_sd_canvasUID>
462

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CCn1cccn1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
f48eb11c7acfc0cb56d9805d69dac8a14f111c209bb27955505ffe11

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-35.0454635699643

> <r_psp_MMGBSA_dG_Bind_Coulomb>
3.14667110734445

> <r_psp_MMGBSA_dG_Bind_Covalent>
7.40802252701542

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.000635384161000729

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.7404876519827

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
27.6609690898531

> <r_psp_MMGBSA_dG_Bind_vdW>
-51.5200032579369

> <r_psp_Lig_Strain_Energy>
17.3652745951683

> <r_psp_Lig_Strain_Coulomb>
9.60549725954544

> <r_psp_Lig_Strain_Covalent>
7.40822339513072

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
2.031383263705

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-4.68338623815009

> <r_psp_Lig_Strain_vdW>
3.00355691493726

> <r_psp_Ligand_Energy>
2.87259845717195

> <r_psp_Ligand_Coulomb>
-21.4548635538421

> <r_psp_Ligand_Covalent>
25.5958758154409

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-3.58211518874588

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-6.64944712413856

> <r_psp_Ligand_vdW>
8.96314850845759

> <r_psp_Complex_Energy>
-34127.4239058466

> <r_psp_Complex_Coulomb>
-26477.2240063895

> <r_psp_Complex_Covalent>
4423.41042416387

> <r_psp_Complex_Hbond>
-550.098240467342

> <r_psp_Complex_Lipo>
-2175.84723517821

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5185.54025839688

> <r_psp_Complex_vdW>
-4065.87205559097

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-52.4107381650829

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.45882615224036

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.00020086811400688

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.000635384160773356

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.7718709156825

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
32.3443553280049

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-54.5235601728791

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.40181854279857

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.10272781419786

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.30682509387656

> <r_i_glide_lipo>
-5.0645089891771

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.56833320682791

> <r_i_glide_erotb>
0.667444297053534

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
146

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   336.436

> <r_qp_dipole>
     3.520

> <r_qp_SASA>
   659.722

> <r_qp_FOSA>
   359.523

> <r_qp_FISA>
    52.735

> <r_qp_PISA>
   247.464

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1152.358

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0107509

> <r_qp_ACxDN^.5/SA>
   0.0085746

> <r_qp_glob>
   0.8057417

> <r_qp_QPpolrz>
    40.400

> <r_qp_QPlogPC16>
    11.492

> <r_qp_QPlogPoct>
    18.121

> <r_qp_QPlogPw>
     9.556

> <r_qp_QPlogPo/w>
     4.570

> <r_qp_QPlogS>
    -6.190

> <r_qp_CIQPlogS>
    -5.173

> <r_qp_QPlogHERG>
    -5.855

> <r_qp_QPPCaco>
  3131.927

> <r_qp_QPlogBB>
    -0.159

> <r_qp_QPPMDCK>
  1699.275

> <r_qp_QPlogKp>
    -1.332

> <r_qp_IP(eV)>
     8.103

> <r_qp_EA(eV)>
     0.292

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.768

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    61.744

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.01012080414228

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,818278
                    3D
 Structure written by MMmdl.
 49 52  0  0  1  0            999 V2000
   -3.3750    1.8179    0.5174 C   0  0  0  0  0  0
   -2.2956    0.9363    0.3904 C   0  0  0  0  0  0
   -0.9446    1.3819    0.3489 C   0  0  0  0  0  0
   -0.6908    2.7613    0.4444 C   0  0  0  0  0  0
   -1.7630    3.6424    0.5710 C   0  0  0  0  0  0
   -3.0748    3.1773    0.6058 C   0  0  0  0  0  0
   -0.1126    0.2160    0.2082 C   0  0  0  0  0  0
   -0.9585   -0.8989    0.1873 C   0  0  0  0  0  0
   -2.2556   -0.4345    0.2807 N   0  0  0  0  0  0
   -0.6211   -2.2985    0.0062 C   0  0  0  0  0  0
   -1.6100   -3.1688    0.2973 N   0  0  0  0  0  0
    0.4975   -2.6456   -0.3757 O   0  0  0  0  0  0
   -1.5301   -4.6267    0.1787 C   0  0  0  0  0  0
   -2.6112   -5.3612    1.0084 C   0  0  0  0  0  0
   -2.5563   -6.8962    0.8792 C   0  0  0  0  0  0
   -2.5432   -7.3562   -0.5873 C   0  0  0  0  0  0
   -1.3909   -6.7010   -1.3656 C   0  0  0  0  0  0
   -1.4224   -5.1625   -1.2745 C   0  0  0  0  0  0
   -4.3976    1.4715    0.5467 H   0  0  0  0  0  0
    0.3211    3.1382    0.4183 H   0  0  0  0  0  0
   -1.5737    4.7036    0.6432 H   0  0  0  0  0  0
   -3.8815    3.8890    0.7044 H   0  0  0  0  0  0
   -3.0473   -1.0605    0.2635 H   0  0  0  0  0  0
   -2.5158   -2.7981    0.5429 H   0  0  0  0  0  0
   -0.5895   -4.9152    0.6551 H   0  0  0  0  0  0
   -2.5295   -5.0872    2.0613 H   0  0  0  0  0  0
   -3.5965   -5.0344    0.6718 H   0  0  0  0  0  0
   -1.6635   -7.2692    1.3834 H   0  0  0  0  0  0
   -3.4049   -7.3420    1.3996 H   0  0  0  0  0  0
   -2.4544   -8.4424   -0.6349 H   0  0  0  0  0  0
   -3.4944   -7.1063   -1.0599 H   0  0  0  0  0  0
   -0.4394   -7.0648   -0.9749 H   0  0  0  0  0  0
   -1.4261   -7.0104   -2.4110 H   0  0  0  0  0  0
   -2.2838   -4.8097   -1.8440 H   0  0  0  0  0  0
   -0.5350   -4.7618   -1.7659 H   0  0  0  0  0  0
    1.5894    0.3687   -3.2894 C   0  0  0  0  0  0
    1.5857    1.3926   -2.1429 C   0  0  0  0  0  0
    2.0747    0.7854   -0.9064 N   0  0  0  0  0  0
    1.3426    0.2308    0.1237 C   0  0  0  0  0  0
    2.3004   -0.2860    0.9811 C   0  0  0  0  0  0
    3.5325   -0.0027    0.3905 C   0  0  0  0  0  0
    3.4001    0.6298   -0.7504 N   0  0  0  0  0  0
    1.2089    0.8151   -4.2083 H   0  0  0  0  0  0
    0.9597   -0.4908   -3.0545 H   0  0  0  0  0  0
    2.5955    0.0003   -3.4940 H   0  0  0  0  0  0
    2.2160    2.2493   -2.3873 H   0  0  0  0  0  0
    0.5796    1.7785   -1.9825 H   0  0  0  0  0  0
    2.1276   -0.8074    1.9110 H   0  0  0  0  0  0
    4.5027   -0.2659    0.7852 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 46  1  0  0  0
 37 47  1  0  0  0
 38 42  1  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 41 42  2  0  0  0
 41 49  1  0  0  0
M  END
> <s_m_entry_id>
7921

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34119.8511517992

> <r_psp_Prime_Solv_GB>
-5189.21481034264

> <r_psp_Prime_Coulomb>
-26468.3823345247

> <r_psp_Prime_vdW>
-4061.26756408506

> <r_psp_Prime_Covalent>
4419.43457648803

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2174.06627033495

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.10221501233

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.191068456307

> <r_psp_Prime_Bond_SGB>
49967.4827431914

> <r_psp_Prime_Angle_Covalent>
2223.12368002528

> <r_psp_Prime_Angle_SGB>
-21649.1388036724

> <r_psp_Prime_Torsion_Covalent>
1729.11982800645

> <r_psp_Prime_NB14_LJ>
4237.55688382543

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25587.2180006652

> <r_psp_Prime_NB14_SGB>
-15629.097140332

> <r_psp_Prime_NBShort_LJ>
-7884.0783269223

> <r_psp_Prime_NBShort_Lipo>
-2174.06627033495

> <r_psp_Prime_NBShort_Elec>
-53073.7704761553

> <r_psp_Prime_NBShort_SGB>
18026.4682104815

> <r_psp_Prime_NBLong_LJ>
-414.746120988188

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.17014096529

> <r_psp_Prime_NBLong_SGB>
-1165.17645407867

> <r_psp_Prime_Self_SGB>
-34739.7533659325

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
845

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKFtjSF1bY0hdbjMpbjNbQ0gyXVtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0001

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0001

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.36556

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,818278-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1208

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-9.02622196103432

> <r_i_glide_ligand_efficiency>
-0.361048878441373

> <r_i_glide_ligand_efficiency_sa>
-1.0557133237917

> <r_i_glide_ligand_efficiency_ln>
-2.13948509880978

> <r_i_glide_gscore>
-9.02622196103432

> <r_i_glide_evdw>
-39.6482810974121

> <r_i_glide_ecoul>
-1.2264016866684

> <r_i_glide_energy>
-40.8746827840805

> <r_i_glide_einternal>
2.94226121902466

> <r_i_glide_emodel>
-59.8819215105633

> <i_i_glide_confnum>
27

> <i_i_glide_posenum>
193

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
818278

> <s_rge_R1_s_m_title>
818278

> <s_rge_R1_s_m_entry_id>
16974

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.518

> <s_rge_R1_s_m_smiles>
[*]c1ccnn1CC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
402

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
518

> <r_rge_R1_r_sd_MW>
96.1304

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
17.82

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.3581

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CCn1cccn1

> <i_rge_R1_i_sd_canvasUID>
462

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CCn1cccn1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
873e2a70dcc6b872d611e2918302436fcd1f79db20e5e7e4a590f36d

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-43.8425549481035

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.56913927910136

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.04480845191028

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00460992914929648

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.5362846370904

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.1707429775415

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.9480725321323

> <r_psp_Lig_Strain_Energy>
5.86805323702562

> <r_psp_Lig_Strain_Coulomb>
0.668824085890428

> <r_psp_Lig_Strain_Covalent>
3.04500932002222

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.516868291262177

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.288731293560801

> <r_psp_Lig_Strain_vdW>
1.34862024629008

> <r_psp_Ligand_Energy>
19.2424438826577

> <r_psp_Ligand_Coulomb>
-2.89738130264749

> <r_psp_Ligand_Covalent>
25.9832422147132

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.0053533603829

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.8337729575891

> <r_psp_Ligand_vdW>
8.99570928856387

> <r_psp_Complex_Energy>
-34119.8511517992

> <r_psp_Complex_Coulomb>
-26468.3823345247

> <r_psp_Complex_Covalent>
4419.43457648803

> <r_psp_Complex_Hbond>
-550.10221501233

> <r_psp_Complex_Lipo>
-2174.06627033495

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.21481034264

> <r_psp_Complex_vdW>
-4061.26756408506

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.7106081850798

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-7.23796336503074

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0046099291490691

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.0531529283476

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
27.8820116839825

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.2966927784269

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.75370219792414

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.63055329688621

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.3919993780507

> <r_i_glide_lipo>
-5.11328545352095

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.41400649669604

> <r_i_glide_erotb>
0.667444297053534

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
292

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   336.436

> <r_qp_dipole>
     9.474

> <r_qp_SASA>
   651.694

> <r_qp_FOSA>
   343.148

> <r_qp_FISA>
    61.341

> <r_qp_PISA>
   247.205

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1143.250

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0785104

> <r_qp_ACxDN^.5/SA>
   0.0075952

> <r_qp_glob>
   0.8113638

> <r_qp_QPpolrz>
    40.033

> <r_qp_QPlogPC16>
    11.460

> <r_qp_QPlogPoct>
    18.714

> <r_qp_QPlogPw>
     9.101

> <r_qp_QPlogPo/w>
     4.651

> <r_qp_QPlogS>
    -6.202

> <r_qp_CIQPlogS>
    -5.353

> <r_qp_QPlogHERG>
    -5.763

> <r_qp_QPPCaco>
  2595.379

> <r_qp_QPlogBB>
    -0.239

> <r_qp_QPPMDCK>
  1386.922

> <r_qp_QPlogKp>
    -1.491

> <r_qp_IP(eV)>
     8.570

> <r_qp_EA(eV)>
     0.672

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.833

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    64.870

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00682225383163027

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,838034
                    3D
 Structure written by MMmdl.
 43 46  0  0  1  0            999 V2000
   -3.3329    1.7348   -0.2201 C   0  0  0  0  0  0
   -2.1902    0.9333   -0.1189 C   0  0  0  0  0  0
   -2.2529   -0.4869   -0.0425 C   0  0  0  0  0  0
   -3.5176   -1.1008   -0.0824 C   0  0  0  0  0  0
   -4.6582   -0.3068   -0.1860 C   0  0  0  0  0  0
   -4.5642    1.0804   -0.2517 C   0  0  0  0  0  0
   -0.9003   -0.9738    0.0594 C   0  0  0  0  0  0
   -0.0561    0.1451    0.0170 C   0  0  0  0  0  0
   -0.8573    1.2659   -0.0686 N   0  0  0  0  0  0
    1.3867    0.2161    0.1483 C   0  0  0  0  0  0
    1.9424    1.3617   -0.2968 N   0  0  0  0  0  0
    2.0381   -0.7173    0.6190 O   0  0  0  0  0  0
    3.3683    1.6939   -0.2635 C   0  0  0  0  0  0
    3.7470    2.8237   -1.2519 C   0  0  0  0  0  0
    5.2394    3.2073   -1.2142 C   0  0  0  0  0  0
    5.7281    3.5020    0.2128 C   0  0  0  0  0  0
    5.4457    2.3189    1.1527 C   0  0  0  0  0  0
    3.9580    1.9146    1.1556 C   0  0  0  0  0  0
   -3.2741    2.8120   -0.2737 H   0  0  0  0  0  0
   -3.6113   -2.1757   -0.0356 H   0  0  0  0  0  0
   -5.6311   -0.7753   -0.2164 H   0  0  0  0  0  0
   -5.4692    1.6647   -0.3312 H   0  0  0  0  0  0
   -0.4686    2.1975   -0.0842 H   0  0  0  0  0  0
    1.3289    2.0961   -0.6170 H   0  0  0  0  0  0
    3.8915    0.8159   -0.6515 H   0  0  0  0  0  0
    3.4741    2.5413   -2.2699 H   0  0  0  0  0  0
    3.1687    3.7158   -1.0054 H   0  0  0  0  0  0
    5.8318    2.3951   -1.6384 H   0  0  0  0  0  0
    5.4150    4.0744   -1.8522 H   0  0  0  0  0  0
    6.7965    3.7216    0.2019 H   0  0  0  0  0  0
    5.2356    4.3987    0.5922 H   0  0  0  0  0  0
    6.0503    1.4634    0.8477 H   0  0  0  0  0  0
    5.7635    2.5666    2.1662 H   0  0  0  0  0  0
    3.3962    2.7089    1.6497 H   0  0  0  0  0  0
    3.8368    1.0175    1.7641 H   0  0  0  0  0  0
   -2.1439   -3.3272    2.2632 Cl  0  0  0  0  0  0
   -0.9711   -3.4068    1.0084 C   0  0  0  0  0  0
   -0.2349   -4.5303    0.6125 C   0  0  0  0  0  0
    0.5970   -4.2772   -0.3688 N   0  0  0  0  0  0
    0.4084   -2.9798   -0.6218 N   0  0  0  0  0  0
   -0.5317   -2.3816    0.1786 C   0  0  0  0  0  0
    0.9281   -2.4992   -1.3417 H   0  0  0  0  0  0
   -0.3108   -5.5172    1.0445 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 41  2  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 43  1  0  0  0
 39 40  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
M  END
> <s_m_entry_id>
7632

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34127.4868381245

> <r_psp_Prime_Solv_GB>
-5195.10230034514

> <r_psp_Prime_Coulomb>
-26470.2368491357

> <r_psp_Prime_vdW>
-4058.14994585742

> <r_psp_Prime_Covalent>
4416.18257836669

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.78638298512

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.141404180316

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.188196283369

> <r_psp_Prime_Bond_SGB>
49965.4835578359

> <r_psp_Prime_Angle_Covalent>
2223.80318595461

> <r_psp_Prime_Angle_SGB>
-21649.347688148

> <r_psp_Prime_Torsion_Covalent>
1724.1911961287

> <r_psp_Prime_NB14_LJ>
4237.0676361873

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25571.9838133614

> <r_psp_Prime_NB14_SGB>
-15626.2748022052

> <r_psp_Prime_NBShort_LJ>
-7880.32183833906

> <r_psp_Prime_NBShort_Lipo>
-2173.78638298512

> <r_psp_Prime_NBShort_Elec>
-53063.733866592

> <r_psp_Prime_NBShort_SGB>
18021.1281630812

> <r_psp_Prime_NBLong_LJ>
-414.895743705659

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1021.51320409486

> <r_psp_Prime_NBLong_SGB>
-1168.1430907542

> <r_psp_Prime_Self_SGB>
-34737.9484401548

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
556

> <i_lp_mmshare_version>
53156

> <s_epik_input>
Q2xjMVtjSF1uW25IXWMxLWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
32.869449

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,838034-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1744

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.12750625155411

> <r_i_glide_ligand_efficiency>
-0.338646093814754

> <r_i_glide_ligand_efficiency_sa>
-0.976824365546424

> <r_i_glide_ligand_efficiency_ln>
-1.94528519295723

> <r_i_glide_gscore>
-8.12750625155411

> <r_i_glide_evdw>
-44.6259765625

> <r_i_glide_ecoul>
-0.851156532764435

> <r_i_glide_energy>
-45.4771330952644

> <r_i_glide_einternal>
1.82047653198242

> <r_i_glide_emodel>
-65.1877661679631

> <i_i_glide_confnum>
75

> <i_i_glide_posenum>
135

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
838034

> <s_rge_R1_s_m_title>
838034

> <s_rge_R1_s_m_entry_id>
17448

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.756

> <s_rge_R1_s_m_smiles>
[*]c1c(Cl)cn[nH]1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
615

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
756

> <r_rge_R1_r_sd_MW>
102.5223

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
28.68

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.4678

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Clc1cn[nH]c1

> <i_rge_R1_i_sd_canvasUID>
697

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Clc1cn[nH]c1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
eb37a42c03a93a13594c98abfa58d66c753de263261c239e7ad9ac2e

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-42.539931328196

> <r_psp_MMGBSA_dG_Bind_Coulomb>
5.17232625416364

> <r_psp_MMGBSA_dG_Bind_Covalent>
0.267774885033759

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0437990971348654

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.6872774694925

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
19.9757461333611

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.2247020340405

> <r_psp_Lig_Strain_Energy>
4.17065298083178

> <r_psp_Lig_Strain_Coulomb>
1.33771826657929

> <r_psp_Lig_Strain_Covalent>
0.267975753146903

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.00223501405434323

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.404635056549921

> <r_psp_Lig_Strain_vdW>
2.97182903170985

> <r_psp_Ligand_Energy>
10.3041339374609

> <r_psp_Ligand_Coulomb>
-16.4933614468342

> <r_psp_Ligand_Covalent>
25.5082776602425

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.57447317814558

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-8.5262661159086

> <r_psp_Ligand_vdW>
11.3899570181069

> <r_psp_Complex_Energy>
-34127.4868381245

> <r_psp_Complex_Coulomb>
-26470.2368491357

> <r_psp_Complex_Covalent>
4416.18257836669

> <r_psp_Complex_Hbond>
-550.141404180316

> <r_psp_Complex_Lipo>
-2173.78638298512

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5195.10230034514

> <r_psp_Complex_vdW>
-4058.14994585742

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-46.7105843089739

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
3.83460798754459

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.043799097134638

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.6850424554332

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
20.3803811899124

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.1965310657547

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.77249713867483

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.65874570801225

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.18175759709

> <r_i_glide_lipo>
-4.03929850939214

> <r_i_glide_hbond>
-0.00627327991907141

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.36850844971352

> <r_i_glide_erotb>
0.645546295510291

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1704

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   342.827

> <r_qp_dipole>
    10.515

> <r_qp_SASA>
   621.941

> <r_qp_FOSA>
   239.834

> <r_qp_FISA>
   103.758

> <r_qp_PISA>
   220.213

> <r_qp_WPSA>
    58.136

> <r_qp_volume>
  1069.134

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.1034131

> <r_qp_ACxDN^.5/SA>
   0.0097472

> <r_qp_glob>
   0.8130247

> <r_qp_QPpolrz>
    37.452

> <r_qp_QPlogPC16>
    11.484

> <r_qp_QPlogPoct>
    20.083

> <r_qp_QPlogPw>
    10.840

> <r_qp_QPlogPo/w>
     3.860

> <r_qp_QPlogS>
    -5.868

> <r_qp_CIQPlogS>
    -5.356

> <r_qp_QPlogHERG>
    -5.608

> <r_qp_QPPCaco>
  1027.934

> <r_qp_QPlogBB>
    -0.461

> <r_qp_QPPMDCK>
  1061.090

> <r_qp_QPlogKp>
    -2.464

> <r_qp_IP(eV)>
     8.513

> <r_qp_EA(eV)>
     0.793

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.569

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    76.887

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00159718388195485

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,838034
                    3D
 Structure written by MMmdl.
 43 46  0  0  1  0            999 V2000
   -3.3489    1.7508    0.2008 C   0  0  0  0  0  0
   -2.2090    0.9452    0.1007 C   0  0  0  0  0  0
   -2.2757   -0.4760    0.0473 C   0  0  0  0  0  0
   -3.5412   -1.0865    0.1096 C   0  0  0  0  0  0
   -4.6788   -0.2883    0.2132 C   0  0  0  0  0  0
   -4.5809    1.0995    0.2561 C   0  0  0  0  0  0
   -0.9249   -0.9679   -0.0608 C   0  0  0  0  0  0
   -0.0788    0.1501   -0.0397 C   0  0  0  0  0  0
   -0.8759    1.2743    0.0325 N   0  0  0  0  0  0
    1.3622    0.2146   -0.1854 C   0  0  0  0  0  0
    1.9282    1.3451    0.2843 N   0  0  0  0  0  0
    2.0019   -0.7102   -0.6885 O   0  0  0  0  0  0
    3.3554    1.6705    0.2490 C   0  0  0  0  0  0
    3.9360    1.9283   -1.1678 C   0  0  0  0  0  0
    5.4256    2.3255   -1.1635 C   0  0  0  0  0  0
    5.7196    3.4810   -0.1935 C   0  0  0  0  0  0
    5.2411    3.1477    1.2285 C   0  0  0  0  0  0
    3.7476    2.7688    1.2671 C   0  0  0  0  0  0
   -3.2874    2.8285    0.2367 H   0  0  0  0  0  0
   -3.6372   -2.1618    0.0784 H   0  0  0  0  0  0
   -5.6526   -0.7537    0.2609 H   0  0  0  0  0  0
   -5.4839    1.6872    0.3356 H   0  0  0  0  0  0
   -0.4847    2.2049    0.0293 H   0  0  0  0  0  0
    1.3218    2.0715    0.6346 H   0  0  0  0  0  0
    3.8769    0.7788    0.6071 H   0  0  0  0  0  0
    3.8061    1.0491   -1.8003 H   0  0  0  0  0  0
    3.3747    2.7387   -1.6355 H   0  0  0  0  0  0
    6.0280    1.4590   -0.8853 H   0  0  0  0  0  0
    5.7386    2.5994   -2.1719 H   0  0  0  0  0  0
    6.7887    3.6967   -0.1848 H   0  0  0  0  0  0
    5.2267    4.3891   -0.5439 H   0  0  0  0  0  0
    5.8332    2.3211    1.6246 H   0  0  0  0  0  0
    5.4249    3.9951    1.8902 H   0  0  0  0  0  0
    3.1712    3.6702    1.0519 H   0  0  0  0  0  0
    3.4823    2.4573    2.2786 H   0  0  0  0  0  0
   -2.1365   -3.0904   -2.3791 Cl  0  0  0  0  0  0
   -1.0251   -3.3257   -1.0876 C   0  0  0  0  0  0
   -0.5539   -2.3800   -0.1544 C   0  0  0  0  0  0
    0.3095   -2.9120    0.6874 N   0  0  0  0  0  0
    0.4088   -4.1907    0.3182 N   0  0  0  0  0  0
   -0.3802   -4.5019   -0.7523 C   0  0  0  0  0  0
    1.0150   -4.8412    0.7972 H   0  0  0  0  0  0
   -0.4035   -5.4988   -1.1669 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 41  2  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 41 43  1  0  0  0
M  END
> <s_m_entry_id>
7563

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34122.3703742994

> <r_psp_Prime_Solv_GB>
-5187.5518395806

> <r_psp_Prime_Coulomb>
-26474.5108481559

> <r_psp_Prime_vdW>
-4062.45103314032

> <r_psp_Prime_Covalent>
4421.69985936128

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2172.64558053314

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.65839826324

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.606939567279

> <r_psp_Prime_Bond_SGB>
49971.8525497827

> <r_psp_Prime_Angle_Covalent>
2224.26305443457

> <r_psp_Prime_Angle_SGB>
-21650.8399672541

> <r_psp_Prime_Torsion_Covalent>
1729.82986535943

> <r_psp_Prime_NB14_LJ>
4236.49330486262

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25581.3646057799

> <r_psp_Prime_NB14_SGB>
-15631.5505198494

> <r_psp_Prime_NBShort_LJ>
-7884.03049796695

> <r_psp_Prime_NBShort_Lipo>
-2172.64558053314

> <r_psp_Prime_NBShort_Elec>
-53073.8437230293

> <r_psp_Prime_NBShort_SGB>
18028.8827682878

> <r_psp_Prime_NBLong_LJ>
-414.913840035984

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.96826909357

> <r_psp_Prime_NBLong_SGB>
-1163.01449316854

> <r_psp_Prime_Self_SGB>
-34742.8821773789

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
487

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKGMzQ2wpbltuSF1bY0hdMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.141271

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,838034-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1742

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-9.35528402825489

> <r_i_glide_ligand_efficiency>
-0.389803501177287

> <r_i_glide_ligand_efficiency_sa>
-1.12438786296341

> <r_i_glide_ligand_efficiency_ln>
-2.2391487539728

> <r_i_glide_gscore>
-9.35528402825489

> <r_i_glide_evdw>
-46.1208915710449

> <r_i_glide_ecoul>
-3.32224225997925

> <r_i_glide_energy>
-49.4431338310242

> <r_i_glide_einternal>
2.93275380134583

> <r_i_glide_emodel>
-73.7063818816018

> <i_i_glide_confnum>
62

> <i_i_glide_posenum>
26

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
838034

> <s_rge_R1_s_m_title>
838034

> <s_rge_R1_s_m_entry_id>
17446

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.756

> <s_rge_R1_s_m_smiles>
[*]c1c(Cl)c[nH]n1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
615

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
756

> <r_rge_R1_r_sd_MW>
102.5223

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
28.68

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.4678

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Clc1cn[nH]c1

> <i_rge_R1_i_sd_canvasUID>
697

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Clc1cn[nH]c1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
399b509c3993cb6a1cdd250822e3b46c52bb56121bb8ce33bf9b4920

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-45.269483001648

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-10.8764195173972

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.85943119637159

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.560793180058909

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.837204795012

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
32.4795907726602

> <r_psp_MMGBSA_dG_Bind_vdW>
-48.3340874781356

> <r_psp_Lig_Strain_Energy>
3.59436445605455

> <r_psp_Lig_Strain_Coulomb>
-0.110164524725221

> <r_psp_Lig_Strain_Covalent>
2.85963206448497

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.055081516985769

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.205760889370509

> <r_psp_Lig_Strain_vdW>
0.584054509938504

> <r_psp_Ligand_Energy>
18.1501494360018

> <r_psp_Ligand_Coulomb>
-4.71861469548447

> <r_psp_Ligand_Covalent>
28.4339023434951

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.2837434006448

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-13.4796499906697

> <r_psp_Ligand_vdW>
9.1982551793057

> <r_psp_Complex_Energy>
-34122.3703742994

> <r_psp_Complex_Coulomb>
-26474.5108481559

> <r_psp_Complex_Covalent>
4421.69985936128

> <r_psp_Complex_Hbond>
-550.65839826324

> <r_psp_Complex_Lipo>
-2172.64558053314

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.5518395806

> <r_psp_Complex_vdW>
-4062.45103314032

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.8638474576583

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-10.7662549927118

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.560793180058681

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.8922863119924

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
32.2738298832919

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.9181419880788

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.886228458402

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.829342687603

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.8350645635119

> <r_i_glide_lipo>
-4.03006847092147

> <r_i_glide_hbond>
-0.32

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.84638093529458

> <r_i_glide_erotb>
0.645546295510291

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
94

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   342.827

> <r_qp_dipole>
     4.041

> <r_qp_SASA>
   619.485

> <r_qp_FOSA>
   237.654

> <r_qp_FISA>
   103.149

> <r_qp_PISA>
   220.812

> <r_qp_WPSA>
    57.871

> <r_qp_volume>
  1067.927

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0152883

> <r_qp_ACxDN^.5/SA>
   0.0111838

> <r_qp_glob>
   0.8156335

> <r_qp_QPpolrz>
    37.409

> <r_qp_QPlogPC16>
    11.472

> <r_qp_QPlogPoct>
    19.136

> <r_qp_QPlogPw>
    11.327

> <r_qp_QPlogPo/w>
     3.676

> <r_qp_QPlogS>
    -5.702

> <r_qp_CIQPlogS>
    -5.186

> <r_qp_QPlogHERG>
    -5.568

> <r_qp_QPPCaco>
  1041.700

> <r_qp_QPlogBB>
    -0.449

> <r_qp_QPPMDCK>
  1072.867

> <r_qp_QPlogKp>
    -2.451

> <r_qp_IP(eV)>
     8.239

> <r_qp_EA(eV)>
     0.350

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.494

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    77.092

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00241312354906372

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,851326
                    3D
 Structure written by MMmdl.
 43 45  0  0  1  0            999 V2000
   -3.3230   -1.4199    0.0113 C   0  0  0  0  0  0
   -2.1932   -0.5950   -0.0205 C   0  0  0  0  0  0
   -0.8666   -1.1153   -0.0295 C   0  0  0  0  0  0
   -0.6925   -2.5098    0.0065 C   0  0  0  0  0  0
   -1.8166   -3.3332    0.0409 C   0  0  0  0  0  0
   -3.1012   -2.7968    0.0413 C   0  0  0  0  0  0
    0.0238    0.0158   -0.0745 C   0  0  0  0  0  0
   -0.7578    1.1732   -0.0530 C   0  0  0  0  0  0
   -2.0773    0.7776   -0.0467 N   0  0  0  0  0  0
   -0.3757    2.5667   -0.1034 C   0  0  0  0  0  0
    0.9448    2.7924    0.0305 N   0  0  0  0  0  0
   -1.2143    3.4599   -0.2425 O   0  0  0  0  0  0
    1.6060    4.0976   -0.0000 C   0  0  0  0  0  0
    3.0240    4.0670    0.6194 C   0  0  0  0  0  0
    3.7454    5.4288    0.5826 C   0  0  0  0  0  0
    3.7430    6.0522   -0.8227 C   0  0  0  0  0  0
    2.3148    6.1706   -1.3788 C   0  0  0  0  0  0
    1.5691    4.8216   -1.3727 C   0  0  0  0  0  0
   -4.3254   -1.0178    0.0161 H   0  0  0  0  0  0
    0.2952   -2.9458    0.0126 H   0  0  0  0  0  0
   -1.6896   -4.4056    0.0692 H   0  0  0  0  0  0
   -3.9490   -3.4658    0.0690 H   0  0  0  0  0  0
   -2.8314    1.4496   -0.0535 H   0  0  0  0  0  0
    1.5559    1.9890    0.0690 H   0  0  0  0  0  0
    1.0330    4.7386    0.6750 H   0  0  0  0  0  0
    2.9775    3.7121    1.6502 H   0  0  0  0  0  0
    3.6345    3.3508    0.0663 H   0  0  0  0  0  0
    3.2613    6.1120    1.2822 H   0  0  0  0  0  0
    4.7711    5.3134    0.9346 H   0  0  0  0  0  0
    4.2122    7.0363   -0.7925 H   0  0  0  0  0  0
    4.3496    5.4440   -1.4955 H   0  0  0  0  0  0
    1.7545    6.8935   -0.7837 H   0  0  0  0  0  0
    2.3441    6.5727   -2.3923 H   0  0  0  0  0  0
    2.0319    4.1774   -2.1220 H   0  0  0  0  0  0
    0.5391    4.9857   -1.6917 H   0  0  0  0  0  0
    4.1189   -0.8155   -0.3674 F   0  0  0  0  0  0
    3.4189   -0.3032   -1.3797 C   0  0  0  0  0  0
    3.9580   -0.7264   -2.5226 F   0  0  0  0  0  0
    1.9216   -0.6233   -1.2882 C   0  0  0  0  0  0
    1.3935   -0.0259   -0.1085 O   0  0  0  0  0  0
    3.5777    0.7756   -1.3511 H   0  0  0  0  0  0
    1.4169   -0.2350   -2.1765 H   0  0  0  0  0  0
    1.7732   -1.7035   -1.2763 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 41  1  0  0  0
 39 40  1  0  0  0
 39 42  1  0  0  0
 39 43  1  0  0  0
M  END
> <s_m_entry_id>
7766

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34103.4083348996

> <r_psp_Prime_Solv_GB>
-5189.94999667267

> <r_psp_Prime_Coulomb>
-26455.0325580336

> <r_psp_Prime_vdW>
-4056.15314092741

> <r_psp_Prime_Covalent>
4414.50403801999

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2170.39954160866

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.124601689728

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.80919719496

> <r_psp_Prime_Bond_SGB>
49968.380291822

> <r_psp_Prime_Angle_Covalent>
2221.05757736098

> <r_psp_Prime_Angle_SGB>
-21648.1539966316

> <r_psp_Prime_Torsion_Covalent>
1726.63726346405

> <r_psp_Prime_NB14_LJ>
4236.97427357065

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25562.8383773596

> <r_psp_Prime_NB14_SGB>
-15622.6646807162

> <r_psp_Prime_NBShort_LJ>
-7878.72269560513

> <r_psp_Prime_NBShort_Lipo>
-2170.39954160866

> <r_psp_Prime_NBShort_Elec>
-53035.2965161495

> <r_psp_Prime_NBShort_SGB>
18018.6305324543

> <r_psp_Prime_NBLong_LJ>
-414.40471889293

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.42558075636

> <r_psp_Prime_NBLong_SGB>
-1165.96926933942

> <r_psp_Prime_Self_SGB>
-34740.1728742617

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
690

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE9bQ0gyXVtDSF0oRilGKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
31.187632

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,851326-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2481

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-7.93095602313437

> <r_i_glide_ligand_efficiency>
-0.344824174918886

> <r_i_glide_ligand_efficiency_sa>
-0.980634083881455

> <r_i_glide_ligand_efficiency_ln>
-1.91777708032714

> <r_i_glide_gscore>
-7.93095602313437

> <r_i_glide_evdw>
-35.9305076599121

> <r_i_glide_ecoul>
-1.30744731426239

> <r_i_glide_energy>
-37.2379549741745

> <r_i_glide_einternal>
2.55439066886902

> <r_i_glide_emodel>
-54.0668744786749

> <i_i_glide_confnum>
127

> <i_i_glide_posenum>
192

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
851326

> <s_rge_R1_s_m_title>
851326

> <s_rge_R1_s_m_entry_id>
18053

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.1036

> <s_rge_R1_s_m_smiles>
[*]OCC(F)F

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
859

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
1036

> <r_rge_R1_r_sd_MW>
82.0494

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
5

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.1551

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
FC(F)CO

> <i_rge_R1_i_sd_canvasUID>
977

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
FC(F)CO

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
4c119b9973f12f77e0abad7af049ba4c26d06e11e9e807cf6c058364

> <i_psp_number_heavy_atoms>
23

> <r_psp_MMGBSA_dG_Bind>
-39.9746129974737

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.8577687048346

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.64688017932167

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0269966065471863

> <r_psp_MMGBSA_dG_Bind_Lipo>
-18.8608071329522

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
27.9904097532881

> <r_psp_MMGBSA_dG_Bind_vdW>
-43.8663304856645

> <r_psp_Lig_Strain_Energy>
2.53498595126734

> <r_psp_Lig_Strain_Coulomb>
-0.681333435479276

> <r_psp_Lig_Strain_Covalent>
1.64708104743454

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
5.57969749281906e-005

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.471901910571958

> <r_psp_Lig_Strain_vdW>
1.09728063176524

> <r_psp_Ligand_Energy>
31.8173188316965

> <r_psp_Ligand_Coulomb>
10.7410246142835

> <r_psp_Ligand_Covalent>
22.4506320192586

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.014102138225

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.3886260633639

> <r_psp_Ligand_vdW>
11.0283903997433

> <r_psp_Complex_Energy>
-34103.4083348996

> <r_psp_Complex_Coulomb>
-26455.0325580336

> <r_psp_Complex_Covalent>
4414.50403801999

> <r_psp_Complex_Hbond>
-550.124601689728

> <r_psp_Complex_Lipo>
-2170.39954160866

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.94999667267

> <r_psp_Complex_vdW>
-4056.15314092741

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-42.5095989486945

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.17643526939719

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0269966065469589

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-18.8608629299224

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
27.5185078427185

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-44.9636111174345

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.73802665206408

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.60703997809611

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.66622389253962

> <r_i_glide_lipo>
-4.07705868574667

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.7610354341724

> <r_i_glide_erotb>
0.899780576919658

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1931

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   322.354

> <r_qp_dipole>
     1.474

> <r_qp_SASA>
   581.797

> <r_qp_FOSA>
   251.670

> <r_qp_FISA>
    63.780

> <r_qp_PISA>
   177.744

> <r_qp_WPSA>
    88.603

> <r_qp_volume>
  1017.529

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0021363

> <r_qp_ACxDN^.5/SA>
   0.0079000

> <r_qp_glob>
   0.8409272

> <r_qp_QPpolrz>
    33.697

> <r_qp_QPlogPC16>
     9.231

> <r_qp_QPlogPoct>
    15.695

> <r_qp_QPlogPw>
     8.041

> <r_qp_QPlogPo/w>
     4.206

> <r_qp_QPlogS>
    -5.262

> <r_qp_CIQPlogS>
    -4.859

> <r_qp_QPlogHERG>
    -4.954

> <r_qp_QPPCaco>
  2460.809

> <r_qp_QPlogBB>
    -0.061

> <r_qp_QPPMDCK>
  4003.385

> <r_qp_QPlogKp>
    -1.685

> <r_qp_IP(eV)>
     8.598

> <r_qp_EA(eV)>
     0.711

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.506

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
    88.603

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    57.038

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.0364333137058876

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,881802
                    3D
 Structure written by MMmdl.
 51 53  0  0  1  0            999 V2000
   -2.8547   -3.9119   -1.3308 C   0  0  0  0  0  0
   -2.1027   -3.0449   -0.5303 C   0  0  0  0  0  0
   -1.2704   -2.0282   -1.0793 C   0  0  0  0  0  0
   -1.2043   -1.8949   -2.4772 C   0  0  0  0  0  0
   -1.9567   -2.7537   -3.2763 C   0  0  0  0  0  0
   -2.7623   -3.7390   -2.7120 C   0  0  0  0  0  0
   -0.6423   -1.3571    0.0299 C   0  0  0  0  0  0
   -1.1581   -1.9151    1.2116 C   0  0  0  0  0  0
   -1.9775   -2.9585    0.8390 N   0  0  0  0  0  0
   -0.8643   -1.6480    2.6018 C   0  0  0  0  0  0
   -0.4277   -0.3996    2.8486 N   0  0  0  0  0  0
   -1.0434   -2.5002    3.4743 O   0  0  0  0  0  0
   -0.0301    0.1364    4.1496 C   0  0  0  0  0  0
    1.2596   -0.4888    4.7459 C   0  0  0  0  0  0
    1.6888    0.1385    6.0871 C   0  0  0  0  0  0
    1.7636    1.6722    6.0181 C   0  0  0  0  0  0
    0.4370    2.2737    5.5272 C   0  0  0  0  0  0
   -0.0041    1.6837    4.1735 C   0  0  0  0  0  0
   -3.4829   -4.6821   -0.9078 H   0  0  0  0  0  0
   -0.5788   -1.1402   -2.9308 H   0  0  0  0  0  0
   -1.9125   -2.6552   -4.3512 H   0  0  0  0  0  0
   -3.3301   -4.3883   -3.3624 H   0  0  0  0  0  0
   -2.4312   -3.5444    1.5252 H   0  0  0  0  0  0
   -0.2284    0.1929    2.0552 H   0  0  0  0  0  0
   -0.8309   -0.1289    4.8447 H   0  0  0  0  0  0
    1.1356   -1.5638    4.8813 H   0  0  0  0  0  0
    2.0760   -0.3527    4.0346 H   0  0  0  0  0  0
    0.9806   -0.1534    6.8641 H   0  0  0  0  0  0
    2.6549   -0.2661    6.3915 H   0  0  0  0  0  0
    2.0139    2.0763    6.9999 H   0  0  0  0  0  0
    2.5719    1.9706    5.3486 H   0  0  0  0  0  0
   -0.3402    2.0905    6.2709 H   0  0  0  0  0  0
    0.5289    3.3574    5.4464 H   0  0  0  0  0  0
    0.6948    2.0354    3.4123 H   0  0  0  0  0  0
   -0.9846    2.0821    3.9086 H   0  0  0  0  0  0
   -0.2860    0.9614   -0.5591 C   0  0  0  0  0  0
    0.2753   -0.3260   -0.1372 N   0  0  0  0  0  0
    1.5707   -0.3909    0.2948 C   0  0  0  0  0  0
    2.0655    0.5902    0.8604 O   0  0  0  0  0  0
    2.3557   -1.4613   -0.0406 N   0  0  0  0  0  0
    1.9234   -2.7543   -0.5824 C   0  0  0  0  0  0
    3.8195   -1.3431   -0.0534 C   0  0  0  0  0  0
    0.3496    1.4294   -1.3120 H   0  0  0  0  0  0
   -0.3657    1.6407    0.2909 H   0  0  0  0  0  0
   -1.2810    0.8485   -0.9925 H   0  0  0  0  0  0
    1.0249   -3.1334   -0.1019 H   0  0  0  0  0  0
    2.6836   -3.5191   -0.4171 H   0  0  0  0  0  0
    1.7517   -2.6808   -1.6568 H   0  0  0  0  0  0
    4.1881   -0.3918    0.3328 H   0  0  0  0  0  0
    4.1940   -1.4494   -1.0722 H   0  0  0  0  0  0
    4.2652   -2.1334    0.5518 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 40  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 41 46  1  0  0  0
 41 47  1  0  0  0
 41 48  1  0  0  0
 42 49  1  0  0  0
 42 50  1  0  0  0
 42 51  1  0  0  0
M  END
> <s_m_entry_id>
7407

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34064.4797616123

> <r_psp_Prime_Solv_GB>
-5197.17113635237

> <r_psp_Prime_Coulomb>
-26452.4698069516

> <r_psp_Prime_vdW>
-4030.53727916706

> <r_psp_Prime_Covalent>
4435.81027545566

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.75899142003

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.100289189336

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
469.577530025429

> <r_psp_Prime_Bond_SGB>
49981.4530371257

> <r_psp_Prime_Angle_Covalent>
2227.60417984752

> <r_psp_Prime_Angle_SGB>
-21650.5826569862

> <r_psp_Prime_Torsion_Covalent>
1738.62856558271

> <r_psp_Prime_NB14_LJ>
4247.33369147358

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25624.3729339435

> <r_psp_Prime_NB14_SGB>
-15644.692274226

> <r_psp_Prime_NBShort_LJ>
-7863.04821001005

> <r_psp_Prime_NBShort_Lipo>
-2173.75899142003

> <r_psp_Prime_NBShort_Elec>
-53092.7808853201

> <r_psp_Prime_NBShort_SGB>
18035.3233663753

> <r_psp_Prime_NBLong_LJ>
-414.822760630599

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1015.93814442503

> <r_psp_Prime_NBLong_SGB>
-1169.88684060939

> <r_psp_Prime_Self_SGB>
-34748.7857680317

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
331

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oW0NIM10pQyg9TylOKFtDSDNdKVtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
51.2918

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,881802-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2130

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-7.28565161249171

> <r_i_glide_ligand_efficiency>
-0.291426064499668

> <r_i_glide_ligand_efficiency_sa>
-0.852134981060291

> <r_i_glide_ligand_efficiency_ln>
-1.72691776552094

> <r_i_glide_gscore>
-7.28565161249171

> <r_i_glide_evdw>
-32.5887260437012

> <r_i_glide_ecoul>
-1.32176339626312

> <r_i_glide_energy>
-33.9104894399643

> <r_i_glide_einternal>
7.22328424453735

> <r_i_glide_emodel>
-40.5741028408682

> <i_i_glide_confnum>
71

> <i_i_glide_posenum>
307

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
881802

> <s_rge_R1_s_m_title>
881802

> <s_rge_R1_s_m_entry_id>
17748

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.891

> <s_rge_R1_s_m_smiles>
[*]N(C)C(=O)N(C)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
735

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
891

> <r_rge_R1_r_sd_MW>
102.135

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
32.34

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.2946

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CNC(=O)N(C)C

> <i_rge_R1_i_sd_canvasUID>
832

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CNC(=O)N(C)C

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
c017600a4b21f5ee43db057dc54b5a636d739251f8963db9738f4985

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-18.072390203939

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.08554647988785

> <r_psp_MMGBSA_dG_Bind_Covalent>
10.5172457062317

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00268410615490211

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.2503533411036

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
22.3523846806393

> <r_psp_MMGBSA_dG_Bind_vdW>
-23.6034366635768

> <r_psp_Lig_Strain_Energy>
18.4379152801467

> <r_psp_Lig_Strain_Coulomb>
0.03138347231274

> <r_psp_Lig_Strain_Covalent>
10.5174465743457

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.00670760472903043

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.076718025995504

> <r_psp_Lig_Strain_vdW>
7.97251086421284

> <r_psp_Ligand_Energy>
48.8436693254773

> <r_psp_Ligand_Coulomb>
12.5315534713188

> <r_psp_Ligand_Covalent>
34.886503928018

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.98400574144265

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.9717406704213

> <r_psp_Ligand_vdW>
16.3813583380044

> <r_psp_Complex_Energy>
-34064.4797616123

> <r_psp_Complex_Coulomb>
-26452.4698069516

> <r_psp_Complex_Covalent>
4435.81027545566

> <r_psp_Complex_Hbond>
-550.100289189336

> <r_psp_Complex_Lipo>
-2173.75899142003

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5197.17113635237

> <r_psp_Complex_vdW>
-4030.53727916706

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-36.5103054840365

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.11692995224075

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00268410615467474

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.2436457363697

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
22.4291027066365

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-31.5759475277941

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-0.72289560815756

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.08434341223634

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-4.28369806416466

> <r_i_glide_lipo>
-3.58283537836588

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.68366694814744

> <r_i_glide_erotb>
0.808551525646142

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2344

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
1

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   342.440

> <r_qp_dipole>
     4.461

> <r_qp_SASA>
   613.368

> <r_qp_FOSA>
   390.830

> <r_qp_FISA>
    70.684

> <r_qp_PISA>
   151.854

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1123.092

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0177167

> <r_qp_ACxDN^.5/SA>
   0.0103754

> <r_qp_glob>
   0.8518978

> <r_qp_QPpolrz>
    38.316

> <r_qp_QPlogPC16>
    10.694

> <r_qp_QPlogPoct>
    17.858

> <r_qp_QPlogPw>
    10.318

> <r_qp_QPlogPo/w>
     3.354

> <r_qp_QPlogS>
    -4.823

> <r_qp_CIQPlogS>
    -4.171

> <r_qp_QPlogHERG>
    -3.278

> <r_qp_QPPCaco>
  1689.823

> <r_qp_QPlogBB>
    -0.267

> <r_qp_QPPMDCK>
  1112.461

> <r_qp_QPlogKp>
    -1.999

> <r_qp_IP(eV)>
     8.513

> <r_qp_EA(eV)>
     0.706

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.306

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
    12.281

> <r_qp_PSA>
    74.929

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0515184579262285

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,881802
                    3D
 Structure written by MMmdl.
 51 53  0  0  1  0            999 V2000
   -1.6954    4.6302    1.6987 C   0  0  0  0  0  0
   -1.2962    3.6157    0.8213 C   0  0  0  0  0  0
   -0.9181    2.3187    1.2689 C   0  0  0  0  0  0
   -0.9505    2.0539    2.6491 C   0  0  0  0  0  0
   -1.3487    3.0605    3.5270 C   0  0  0  0  0  0
   -1.7124    4.3197    3.0584 C   0  0  0  0  0  0
   -0.5610    1.5402    0.1104 C   0  0  0  0  0  0
   -0.7558    2.3677   -1.0032 C   0  0  0  0  0  0
   -1.1728    3.6019   -0.5470 N   0  0  0  0  0  0
   -0.5072    2.0764   -2.4027 C   0  0  0  0  0  0
   -1.0197    2.9694   -3.2745 N   0  0  0  0  0  0
    0.1170    1.0725   -2.7500 O   0  0  0  0  0  0
   -0.8912    2.9139   -4.7324 C   0  0  0  0  0  0
   -1.9630    3.7567   -5.4656 C   0  0  0  0  0  0
   -1.8281    3.7313   -7.0009 C   0  0  0  0  0  0
   -0.4049    4.0783   -7.4659 C   0  0  0  0  0  0
    0.6347    3.1539   -6.8123 C   0  0  0  0  0  0
    0.5424    3.1638   -5.2735 C   0  0  0  0  0  0
   -1.9788    5.6120    1.3487 H   0  0  0  0  0  0
   -0.6659    1.0847    3.0316 H   0  0  0  0  0  0
   -1.3732    2.8613    4.5884 H   0  0  0  0  0  0
   -2.0145    5.0763    3.7678 H   0  0  0  0  0  0
   -1.3545    4.3697   -1.1766 H   0  0  0  0  0  0
   -1.4649    3.7962   -2.9050 H   0  0  0  0  0  0
   -1.1247    1.8848   -5.0174 H   0  0  0  0  0  0
   -2.9631    3.4203   -5.1875 H   0  0  0  0  0  0
   -1.8770    4.7953   -5.1413 H   0  0  0  0  0  0
   -2.0966    2.7403   -7.3700 H   0  0  0  0  0  0
   -2.5430    4.4238   -7.4470 H   0  0  0  0  0  0
   -0.3395    4.0020   -8.5520 H   0  0  0  0  0  0
   -0.1803    5.1168   -7.2179 H   0  0  0  0  0  0
    0.4897    2.1352   -7.1755 H   0  0  0  0  0  0
    1.6382    3.4457   -7.1246 H   0  0  0  0  0  0
    0.8843    4.1391   -4.9236 H   0  0  0  0  0  0
    1.2373    2.4247   -4.8731 H   0  0  0  0  0  0
   -0.1017    0.0917    0.1534 C   0  0  0  0  0  0
    1.3411   -0.0127   -0.0544 N   0  0  0  0  0  0
    2.2817    0.0341    0.9110 C   0  0  0  0  0  0
    1.9800    0.1323    2.1035 O   0  0  0  0  0  0
    3.5710   -0.0469    0.4814 N   0  0  0  0  0  0
    4.0082   -0.1304   -0.9197 C   0  0  0  0  0  0
    4.6974   -0.0394    1.4190 C   0  0  0  0  0  0
   -0.4034   -0.4132    1.0730 H   0  0  0  0  0  0
   -0.5802   -0.4794   -0.6424 H   0  0  0  0  0  0
    1.6415   -0.1180   -1.0125 H   0  0  0  0  0  0
    3.1898   -0.1388   -1.6396 H   0  0  0  0  0  0
    4.5911   -1.0388   -1.0755 H   0  0  0  0  0  0
    4.6456    0.7208   -1.1611 H   0  0  0  0  0  0
    4.3905    0.0228    2.4638 H   0  0  0  0  0  0
    5.3496    0.8104    1.2156 H   0  0  0  0  0  0
    5.2866   -0.9497    1.3032 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 45  1  0  0  0
 38 39  2  0  0  0
 38 40  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 41 46  1  0  0  0
 41 47  1  0  0  0
 41 48  1  0  0  0
 42 49  1  0  0  0
 42 50  1  0  0  0
 42 51  1  0  0  0
M  END
> <s_m_entry_id>
7416

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34126.2592015852

> <r_psp_Prime_Solv_GB>
-5188.07351682327

> <r_psp_Prime_Coulomb>
-26479.7647783519

> <r_psp_Prime_vdW>
-4060.7714570308

> <r_psp_Prime_Covalent>
4422.16802413269

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.06433662533

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.500602899055

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.927770915382

> <r_psp_Prime_Bond_SGB>
49973.614508743

> <r_psp_Prime_Angle_Covalent>
2227.16049336032

> <r_psp_Prime_Angle_SGB>
-21655.6763249745

> <r_psp_Prime_Torsion_Covalent>
1727.07975985699

> <r_psp_Prime_NB14_LJ>
4241.89117044125

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25585.9917932249

> <r_psp_Prime_NB14_SGB>
-15625.151279643

> <r_psp_Prime_NBShort_LJ>
-7887.66977160097

> <r_psp_Prime_NBShort_Lipo>
-2173.06433662533

> <r_psp_Prime_NBShort_Elec>
-53081.324025397

> <r_psp_Prime_NBShort_SGB>
18022.095593275

> <r_psp_Prime_NBLong_LJ>
-414.992855871087

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1015.56745382014

> <r_psp_Prime_NBLong_SGB>
-1162.22236988529

> <r_psp_Prime_Self_SGB>
-34740.7336443385

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
340

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW05IXUMoPU8pTihbQ0gzXSlbQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF0zW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTM=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
37.924147

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,881802-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2129

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.84618599232425

> <r_i_glide_ligand_efficiency>
-0.31384743969297

> <r_i_glide_ligand_efficiency_sa>
-0.917695479770287

> <r_i_glide_ligand_efficiency_ln>
-1.85978121140111

> <r_i_glide_gscore>
-7.84618599232425

> <r_i_glide_evdw>
-44.7149963378906

> <r_i_glide_ecoul>
-1.79092693328857

> <r_i_glide_energy>
-46.5059232711792

> <r_i_glide_einternal>
5.09233999252319

> <r_i_glide_emodel>
-65.6924417323944

> <i_i_glide_confnum>
41

> <i_i_glide_posenum>
175

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
881802

> <s_rge_R1_s_m_title>
881802

> <s_rge_R1_s_m_entry_id>
17747

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.891

> <s_rge_R1_s_m_smiles>
[*]CNC(=O)N(C)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
735

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
891

> <r_rge_R1_r_sd_MW>
102.135

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
32.34

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.2946

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CNC(=O)N(C)C

> <i_rge_R1_i_sd_canvasUID>
832

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CNC(=O)N(C)C

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
e20a3ac57fff65713ff1b2ad977ab67a0ad7819e319e3c783d1f6243

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-41.5960020930215

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-2.95967838509023

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.06833121748423

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.402997815874301

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.2666022742796

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
30.2503283810629

> <r_psp_MMGBSA_dG_Bind_vdW>
-53.2853832162323

> <r_psp_Lig_Strain_Energy>
12.7135546453882

> <r_psp_Lig_Strain_Coulomb>
7.37287121644088

> <r_psp_Lig_Strain_Covalent>
6.06853208559555

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.139887537291789

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-3.11371928828703

> <r_psp_Lig_Strain_vdW>
2.24598309434699

> <r_psp_Ligand_Energy>
10.5878412415955

> <r_psp_Ligand_Coulomb>
-17.8892860237969

> <r_psp_Ligand_Covalent>
25.6931670937937

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.27310201357112

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.772064841748

> <r_psp_Ligand_vdW>
15.8291270269179

> <r_psp_Complex_Energy>
-34126.2592015852

> <r_psp_Complex_Coulomb>
-26479.7647783519

> <r_psp_Complex_Covalent>
4422.16802413269

> <r_psp_Complex_Hbond>
-550.500602899055

> <r_psp_Complex_Lipo>
-2173.06433662533

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.07351682327

> <r_psp_Complex_vdW>
-4060.7714570308

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-54.3095567383571

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-10.3325496015714

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.402997815874073

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.4064898115666

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
33.3640476693517

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-55.531366310584

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.66384008372086

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.49576012558129

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.8594990276399

> <r_i_glide_lipo>
-4.11994105964313

> <r_i_glide_hbond>
-0.0117475862889177

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.1187574675719

> <r_i_glide_erotb>
0.970261830775371

> <r_i_glide_esite>
-0.0616128527078486

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2005

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
1

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   342.440

> <r_qp_dipole>
     8.133

> <r_qp_SASA>
   667.679

> <r_qp_FOSA>
   425.779

> <r_qp_FISA>
    76.694

> <r_qp_PISA>
   165.207

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1167.136

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0566775

> <r_qp_ACxDN^.5/SA>
   0.0116736

> <r_qp_glob>
   0.8029304

> <r_qp_QPpolrz>
    39.564

> <r_qp_QPlogPC16>
    11.454

> <r_qp_QPlogPoct>
    20.127

> <r_qp_QPlogPw>
    12.195

> <r_qp_QPlogPo/w>
     3.373

> <r_qp_QPlogS>
    -5.252

> <r_qp_CIQPlogS>
    -4.068

> <r_qp_QPlogHERG>
    -4.134

> <r_qp_QPPCaco>
  1351.900

> <r_qp_QPlogBB>
    -0.471

> <r_qp_QPPMDCK>
   965.360

> <r_qp_QPlogKp>
    -1.967

> <r_qp_IP(eV)>
     8.369

> <r_qp_EA(eV)>
     0.426

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.263

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
    17.295

> <r_qp_PSA>
    86.640

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0206845600717265

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,881802
                    3D
 Structure written by MMmdl.
 51 53  0  0  1  0            999 V2000
    3.2465    4.7478   -1.7626 C   0  0  0  0  0  0
    2.8934    3.6564   -0.9611 C   0  0  0  0  0  0
    2.3191    2.4670   -1.4928 C   0  0  0  0  0  0
    2.1075    2.3925   -2.8809 C   0  0  0  0  0  0
    2.4565    3.4774   -3.6832 C   0  0  0  0  0  0
    3.0128    4.6284   -3.1325 C   0  0  0  0  0  0
    2.0741    1.5653   -0.3947 C   0  0  0  0  0  0
    2.5241    2.2183    0.7583 C   0  0  0  0  0  0
    3.0049    3.4581    0.3937 N   0  0  0  0  0  0
    2.6094    1.7151    2.1094 C   0  0  0  0  0  0
    2.5095    2.6573    3.0682 N   0  0  0  0  0  0
    2.7715    0.5161    2.3390 O   0  0  0  0  0  0
    2.5449    2.4152    4.5121 C   0  0  0  0  0  0
    2.8471    3.6940    5.3303 C   0  0  0  0  0  0
    2.8649    3.4657    6.8545 C   0  0  0  0  0  0
    1.5965    2.7530    7.3500 C   0  0  0  0  0  0
    1.3767    1.4274    6.6041 C   0  0  0  0  0  0
    1.3397    1.6137    5.0746 C   0  0  0  0  0  0
    3.6829    5.6452   -1.3491 H   0  0  0  0  0  0
    1.6754    1.5086   -3.3262 H   0  0  0  0  0  0
    2.2926    3.4248   -4.7496 H   0  0  0  0  0  0
    3.2722    5.4501   -3.7841 H   0  0  0  0  0  0
    3.3977    4.0978    1.0690 H   0  0  0  0  0  0
    2.2720    3.5970    2.7866 H   0  0  0  0  0  0
    3.4159    1.7787    4.6887 H   0  0  0  0  0  0
    3.8006    4.1241    5.0198 H   0  0  0  0  0  0
    2.0791    4.4392    5.1157 H   0  0  0  0  0  0
    3.7403    2.8708    7.1200 H   0  0  0  0  0  0
    2.9803    4.4195    7.3710 H   0  0  0  0  0  0
    1.6689    2.5682    8.4225 H   0  0  0  0  0  0
    0.7309    3.4022    7.2092 H   0  0  0  0  0  0
    2.1762    0.7314    6.8624 H   0  0  0  0  0  0
    0.4504    0.9610    6.9416 H   0  0  0  0  0  0
    0.4179    2.1399    4.8221 H   0  0  0  0  0  0
    1.2827    0.6321    4.6041 H   0  0  0  0  0  0
   -0.4702   -1.1540    3.0246 C   0  0  0  0  0  0
    0.0576   -0.7194    1.7383 N   0  0  0  0  0  0
   -0.6811   -0.1712    0.7549 C   0  0  0  0  0  0
   -1.9018   -0.0292    0.8718 O   0  0  0  0  0  0
   -0.0019    0.1766   -0.3751 N   0  0  0  0  0  0
    1.4682    0.1741   -0.5349 C   0  0  0  0  0  0
   -0.7115    0.7662   -1.5185 C   0  0  0  0  0  0
    0.3348   -1.5596    3.6370 H   0  0  0  0  0  0
   -1.2249   -1.9304    2.8935 H   0  0  0  0  0  0
   -0.9189   -0.3173    3.5613 H   0  0  0  0  0  0
    1.0524   -0.8242    1.6002 H   0  0  0  0  0  0
    1.7087   -0.2595   -1.5063 H   0  0  0  0  0  0
    1.9321   -0.5106    0.1741 H   0  0  0  0  0  0
   -1.7959    0.6702   -1.4514 H   0  0  0  0  0  0
   -0.4029    0.2780   -2.4434 H   0  0  0  0  0  0
   -0.4791    1.8278   -1.6037 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 46  1  0  0  0
 38 39  2  0  0  0
 38 40  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 41 47  1  0  0  0
 41 48  1  0  0  0
 42 49  1  0  0  0
 42 50  1  0  0  0
 42 51  1  0  0  0
M  END
> <s_m_entry_id>
7264

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34126.0311409015

> <r_psp_Prime_Solv_GB>
-5200.94795905481

> <r_psp_Prime_Coulomb>
-26477.9282330984

> <r_psp_Prime_vdW>
-4052.24423014568

> <r_psp_Prime_Covalent>
4425.31957347964

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.60525442125

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.372503673423

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.058710002015

> <r_psp_Prime_Bond_SGB>
49982.0375229844

> <r_psp_Prime_Angle_Covalent>
2225.93465870076

> <r_psp_Prime_Angle_SGB>
-21657.2510035418

> <r_psp_Prime_Torsion_Covalent>
1731.32620477686

> <r_psp_Prime_NB14_LJ>
4244.30107204873

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25595.0712268187

> <r_psp_Prime_NB14_SGB>
-15635.0755347754

> <r_psp_Prime_NBShort_LJ>
-7881.55383321063

> <r_psp_Prime_NBShort_Lipo>
-2173.60525442125

> <r_psp_Prime_NBShort_Elec>
-53091.2096029737

> <r_psp_Prime_NBShort_SGB>
18030.509374025

> <r_psp_Prime_NBLong_LJ>
-414.991468983782

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.21014305667

> <r_psp_Prime_NBLong_SGB>
-1173.25576710619

> <r_psp_Prime_Self_SGB>
-34747.9125506408

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
188

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdTihbQ0gzXSlDKD1PKVtOSF1bQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF0zW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTM=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
41.529509

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,881802-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2131

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-8.08276533651399

> <r_i_glide_ligand_efficiency>
-0.32331061346056

> <r_i_glide_ligand_efficiency_sa>
-0.945365967696822

> <r_i_glide_ligand_efficiency_ln>
-1.91585760568492

> <r_i_glide_gscore>
-8.08276533651399

> <r_i_glide_evdw>
-45.72802734375

> <r_i_glide_ecoul>
-1.25144922733307

> <r_i_glide_energy>
-46.9794765710831

> <r_i_glide_einternal>
3.99202823638916

> <r_i_glide_emodel>
-67.4312784844466

> <i_i_glide_confnum>
139

> <i_i_glide_posenum>
223

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
881802

> <s_rge_R1_s_m_title>
881802

> <s_rge_R1_s_m_entry_id>
17749

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.891

> <s_rge_R1_s_m_smiles>
[*]CN(C)C(=O)NC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
735

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
891

> <r_rge_R1_r_sd_MW>
102.135

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
32.34

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.2946

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CNC(=O)N(C)C

> <i_rge_R1_i_sd_canvasUID>
832

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CNC(=O)N(C)C

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
51961bb7df70ceb9970e3f550cd4306f5af66718cef4d41854cfef02

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-43.6174274542791

> <r_psp_MMGBSA_dG_Bind_Coulomb>
0.477340548102802

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.40990395295648

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.274898590242174

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.4935039835591

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
18.0432474300051

> <r_psp_MMGBSA_dG_Bind_vdW>
-44.779516811448

> <r_psp_Lig_Strain_Energy>
13.232974869776

> <r_psp_Lig_Strain_Coulomb>
4.32943724359088

> <r_psp_Lig_Strain_Covalent>
4.41010482106707

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0212738735663718

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.116309623590126

> <r_psp_Lig_Strain_vdW>
4.58846855514185

> <r_psp_Ligand_Energy>
12.8373272866136

> <r_psp_Ligand_Coulomb>
-19.4897597034747

> <r_psp_Ligand_Covalent>
30.5031437052757

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.58711810021484

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.4394261222293

> <r_psp_Ligand_vdW>
15.8504875072567

> <r_psp_Complex_Energy>
-34126.0311409015

> <r_psp_Complex_Coulomb>
-26477.9282330984

> <r_psp_Complex_Covalent>
4425.31957347964

> <r_psp_Complex_Hbond>
-550.372503673423

> <r_psp_Complex_Lipo>
-2173.60525442125

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5200.94795905481

> <r_psp_Complex_vdW>
-4052.24423014568

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-56.8504023240021

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.85209669552933

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868109459407

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.274898590241946

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.5147778571204

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
18.1595570535965

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.3679853665944

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.74469709817116

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.61704564725675

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.3386374154877

> <r_i_glide_lipo>
-4.44070138528894

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.10530327601215

> <r_i_glide_erotb>
0.970261830775371

> <r_i_glide_esite>
-0.0329037547008175

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1750

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
1

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   342.440

> <r_qp_dipole>
     8.669

> <r_qp_SASA>
   612.152

> <r_qp_FOSA>
   363.082

> <r_qp_FISA>
    90.065

> <r_qp_PISA>
   159.005

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1117.691

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0672316

> <r_qp_ACxDN^.5/SA>
   0.0127325

> <r_qp_glob>
   0.8508512

> <r_qp_QPpolrz>
    37.526

> <r_qp_QPlogPC16>
    11.056

> <r_qp_QPlogPoct>
    19.783

> <r_qp_QPlogPw>
    13.012

> <r_qp_QPlogPo/w>
     2.998

> <r_qp_QPlogS>
    -3.903

> <r_qp_CIQPlogS>
    -4.068

> <r_qp_QPlogHERG>
    -3.329

> <r_qp_QPPCaco>
   807.644

> <r_qp_QPlogBB>
    -0.507

> <r_qp_QPPMDCK>
   704.105

> <r_qp_QPlogKp>
    -2.235

> <r_qp_IP(eV)>
     8.669

> <r_qp_EA(eV)>
     0.669

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.165

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    96.532

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
    29.472

> <r_qp_PSA>
    82.848

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.249346291855234

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,883760
                    3D
 Structure written by MMmdl.
 53 55  0  0  1  0            999 V2000
    5.0289   -0.7064   -3.7231 C   0  0  0  0  0  0
    4.0004   -0.9937   -2.8187 C   0  0  0  0  0  0
    3.3319    0.0189   -2.0738 C   0  0  0  0  0  0
    3.7226    1.3569   -2.2609 C   0  0  0  0  0  0
    4.7452    1.6465   -3.1623 C   0  0  0  0  0  0
    5.3819    0.6346   -3.8754 C   0  0  0  0  0  0
    2.3454   -0.6350   -1.2540 C   0  0  0  0  0  0
    2.4245   -2.0078   -1.5204 C   0  0  0  0  0  0
    3.4318   -2.1905   -2.4465 N   0  0  0  0  0  0
    1.7139   -3.1055   -0.9007 C   0  0  0  0  0  0
    1.6463   -4.2277   -1.6454 N   0  0  0  0  0  0
    1.2282   -3.0012    0.2262 O   0  0  0  0  0  0
    0.9816   -5.4742   -1.2589 C   0  0  0  0  0  0
   -0.5630   -5.3857   -1.1232 C   0  0  0  0  0  0
   -1.2307   -6.7283   -0.7658 C   0  0  0  0  0  0
   -0.7929   -7.8668   -1.7009 C   0  0  0  0  0  0
    0.7374   -8.0071   -1.7274 C   0  0  0  0  0  0
    1.4377   -6.6873   -2.1061 C   0  0  0  0  0  0
    5.5324   -1.4808   -4.2827 H   0  0  0  0  0  0
    3.2388    2.1534   -1.7148 H   0  0  0  0  0  0
    5.0495    2.6725   -3.3096 H   0  0  0  0  0  0
    6.1711    0.8957   -4.5652 H   0  0  0  0  0  0
    3.6918   -3.1091   -2.7746 H   0  0  0  0  0  0
    1.9799   -4.1860   -2.5969 H   0  0  0  0  0  0
    1.3419   -5.7044   -0.2528 H   0  0  0  0  0  0
   -0.8405   -4.6442   -0.3731 H   0  0  0  0  0  0
   -0.9803   -5.0450   -2.0719 H   0  0  0  0  0  0
   -0.9814   -6.9911    0.2634 H   0  0  0  0  0  0
   -2.3157   -6.6212   -0.7952 H   0  0  0  0  0  0
   -1.2469   -8.8057   -1.3818 H   0  0  0  0  0  0
   -1.1618   -7.6760   -2.7098 H   0  0  0  0  0  0
    1.0875   -8.3326   -0.7466 H   0  0  0  0  0  0
    1.0254   -8.7931   -2.4269 H   0  0  0  0  0  0
    1.2194   -6.4849   -3.1560 H   0  0  0  0  0  0
    2.5182   -6.8181   -2.0276 H   0  0  0  0  0  0
   -2.2645    0.9585   -0.4258 C   0  0  0  0  0  0
   -0.7666    1.2120   -0.1804 C   0  0  0  0  0  0
   -0.2959    2.4752   -0.9299 C   0  0  0  0  0  0
    0.0643   -0.0463   -0.5432 C   0  0  0  0  0  0
    1.5206    0.0807   -0.4141 N   0  0  0  0  0  0
    2.0155    0.3340    0.9358 C   0  0  0  0  0  0
   -2.4713    0.7718   -1.4803 H   0  0  0  0  0  0
   -2.8663    1.8141   -0.1174 H   0  0  0  0  0  0
   -2.6169    0.0942    0.1384 H   0  0  0  0  0  0
   -0.6651    1.4019    0.8881 H   0  0  0  0  0  0
   -0.3689    2.3472   -2.0106 H   0  0  0  0  0  0
    0.7412    2.7172   -0.6957 H   0  0  0  0  0  0
   -0.8961    3.3440   -0.6576 H   0  0  0  0  0  0
   -0.2786   -0.9191    0.0129 H   0  0  0  0  0  0
   -0.1479   -0.2594   -1.5929 H   0  0  0  0  0  0
    2.9817    0.8397    0.9216 H   0  0  0  0  0  0
    2.0216   -0.5747    1.5386 H   0  0  0  0  0  0
    1.3556    1.0186    1.4647 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 45  1  0  0  0
 38 46  1  0  0  0
 38 47  1  0  0  0
 38 48  1  0  0  0
 39 40  1  0  0  0
 39 49  1  0  0  0
 39 50  1  0  0  0
 40 41  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
 41 53  1  0  0  0
M  END
> <s_m_entry_id>
7805

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34119.1893554465

> <r_psp_Prime_Solv_GB>
-5192.9452117359

> <r_psp_Prime_Coulomb>
-26470.8158263296

> <r_psp_Prime_vdW>
-4052.4651349722

> <r_psp_Prime_Covalent>
4421.81083727128

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.27702582096

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.24445987151

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.867118124115

> <r_psp_Prime_Bond_SGB>
49966.6991666293

> <r_psp_Prime_Angle_Covalent>
2225.95099917457

> <r_psp_Prime_Angle_SGB>
-21650.9737056432

> <r_psp_Prime_Torsion_Covalent>
1727.99271997259

> <r_psp_Prime_NB14_LJ>
4239.22874547291

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25551.993444669

> <r_psp_Prime_NB14_SGB>
-15622.7820633401

> <r_psp_Prime_NBShort_LJ>
-7876.77226868471

> <r_psp_Prime_NBShort_Lipo>
-2178.27702582096

> <r_psp_Prime_NBShort_Elec>
-53040.4938711341

> <r_psp_Prime_NBShort_SGB>
18019.6845055151

> <r_psp_Prime_NBLong_LJ>
-414.921611760396

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.68460013544

> <r_psp_Prime_NBLong_SGB>
-1167.5044751209

> <r_psp_Prime_Self_SGB>
-34738.068639776

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
729

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oW0NIM10pW0NIMl1bQ0hdKFtDSDNdKVtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0113

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0113

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
37.223685

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,883760-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2396

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-7.70454415060661

> <r_i_glide_ligand_efficiency>
-0.321022672941942

> <r_i_glide_ligand_efficiency_sa>
-0.925989623237955

> <r_i_glide_ligand_efficiency_ln>
-1.84405095373436

> <r_i_glide_gscore>
-7.70454415060661

> <r_i_glide_evdw>
-32.2734794616699

> <r_i_glide_ecoul>
-1.02233564853668

> <r_i_glide_energy>
-33.2958151102066

> <r_i_glide_einternal>
5.12916278839111

> <r_i_glide_emodel>
-45.0575230812417

> <i_i_glide_confnum>
105

> <i_i_glide_posenum>
216

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
883760

> <s_rge_R1_s_m_title>
883760

> <s_rge_R1_s_m_entry_id>
17972

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.995

> <s_rge_R1_s_m_smiles>
[*]N(C)CC(C)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
822

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
995

> <r_rge_R1_r_sd_MW>
87.1634

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
12.03

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.976

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(C)CNC

> <i_rge_R1_i_sd_canvasUID>
936

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(C)CNC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
d8b9dcd542445deb6930d3278df4e87094d8f572603e784994282689

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-44.5476202924183

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.42454836398974

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.98588108183048

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.146854788329051

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.6268446773679

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
20.7596274772795

> <r_psp_MMGBSA_dG_Bind_vdW>
-41.0948810217565

> <r_psp_Lig_Strain_Energy>
8.65386701300108

> <r_psp_Lig_Strain_Coulomb>
0.93549888336133

> <r_psp_Lig_Strain_Covalent>
4.98608194994124

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0945083216040508

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.964319131199161

> <r_psp_Lig_Strain_vdW>
3.79111363250168

> <r_psp_Ligand_Energy>
20.6093055797433

> <r_psp_Ligand_Coulomb>
-8.47546402264845

> <r_psp_Ligand_Covalent>
26.4184303680414

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.12554880611412

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-7.15305885058592

> <r_psp_Ligand_vdW>
11.9449468910504

> <r_psp_Complex_Energy>
-34119.1893554465

> <r_psp_Complex_Coulomb>
-26470.8158263296

> <r_psp_Complex_Covalent>
4421.81083727128

> <r_psp_Complex_Hbond>
-550.24445987151

> <r_psp_Complex_Lipo>
-2178.27702582096

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5192.9452117359

> <r_psp_Complex_vdW>
-4052.4651349722

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-53.2014873053631

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.36004724739178

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.146854788328824

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.5323363557591

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
21.7239466084811

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-44.885994654263

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.85615084551743

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.78422626827614

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.6622896930719

> <r_i_glide_lipo>
-4.52725026680204

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.23320824902608

> <r_i_glide_erotb>
0.875131956688716

> <r_i_glide_esite>
-0.0521932711032053

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2131

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   327.469

> <r_qp_dipole>
     5.712

> <r_qp_SASA>
   658.650

> <r_qp_FOSA>
   454.362

> <r_qp_FISA>
    44.974

> <r_qp_PISA>
   159.314

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1167.864

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0279405

> <r_qp_ACxDN^.5/SA>
   0.0075150

> <r_qp_glob>
   0.8142766

> <r_qp_QPpolrz>
    38.895

> <r_qp_QPlogPC16>
    10.960

> <r_qp_QPlogPoct>
    17.350

> <r_qp_QPlogPw>
     7.968

> <r_qp_QPlogPo/w>
     4.292

> <r_qp_QPlogS>
    -4.781

> <r_qp_CIQPlogS>
    -3.825

> <r_qp_QPlogHERG>
    -6.023

> <r_qp_QPPCaco>
   925.355

> <r_qp_QPlogBB>
     0.208

> <r_qp_QPPMDCK>
   503.284

> <r_qp_QPlogKp>
    -3.370

> <r_qp_IP(eV)>
     8.030

> <r_qp_EA(eV)>
     0.374

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.816

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    50.484

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00231710280421602

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,889061
                    3D
 Structure written by MMmdl.
 52 54  0  0  1  0            999 V2000
    3.0814   -4.5917   -1.6577 C   0  0  0  0  0  0
    2.7576   -3.5691   -0.7590 C   0  0  0  0  0  0
    2.3062   -2.2885   -1.1834 C   0  0  0  0  0  0
    2.1789   -2.0498   -2.5632 C   0  0  0  0  0  0
    2.4990   -3.0654   -3.4626 C   0  0  0  0  0  0
    2.9409   -4.3074   -3.0159 C   0  0  0  0  0  0
    2.0740   -1.4905   -0.0058 C   0  0  0  0  0  0
    2.3694   -2.3064    1.0960 C   0  0  0  0  0  0
    2.7812   -3.5330    0.6137 N   0  0  0  0  0  0
    2.2708   -1.9971    2.5124 C   0  0  0  0  0  0
    2.6218   -2.9982    3.3465 N   0  0  0  0  0  0
    1.8711   -0.9013    2.9074 O   0  0  0  0  0  0
    2.6064   -2.9408    4.8097 C   0  0  0  0  0  0
    2.5442   -4.3410    5.4667 C   0  0  0  0  0  0
    2.5509   -4.3035    7.0076 C   0  0  0  0  0  0
    3.7081   -3.4581    7.5635 C   0  0  0  0  0  0
    3.6869   -2.0354    6.9819 C   0  0  0  0  0  0
    3.6951   -2.0321    5.4403 C   0  0  0  0  0  0
    3.4229   -5.5607   -1.3243 H   0  0  0  0  0  0
    1.8373   -1.0928   -2.9288 H   0  0  0  0  0  0
    2.4027   -2.8865   -4.5235 H   0  0  0  0  0  0
    3.1802   -5.0717   -3.7409 H   0  0  0  0  0  0
    3.0483   -4.2859    1.2307 H   0  0  0  0  0  0
    3.0187   -3.8347    2.9461 H   0  0  0  0  0  0
    1.6550   -2.4778    5.0850 H   0  0  0  0  0  0
    1.6587   -4.8786    5.1242 H   0  0  0  0  0  0
    3.4107   -4.9207    5.1441 H   0  0  0  0  0  0
    1.6031   -3.8959    7.3625 H   0  0  0  0  0  0
    2.6098   -5.3185    7.4025 H   0  0  0  0  0  0
    3.6487   -3.4158    8.6517 H   0  0  0  0  0  0
    4.6596   -3.9374    7.3277 H   0  0  0  0  0  0
    2.7973   -1.5132    7.3382 H   0  0  0  0  0  0
    4.5397   -1.4689    7.3580 H   0  0  0  0  0  0
    4.6757   -2.3777    5.1091 H   0  0  0  0  0  0
    3.5875   -1.0056    5.0872 H   0  0  0  0  0  0
   -4.2604    1.4804    0.7499 C   0  0  0  0  0  0
   -2.7661    1.3274    1.0150 C   0  0  0  0  0  0
   -2.3774    1.0028    2.1368 O   0  0  0  0  0  0
   -1.9461    1.5647   -0.0233 N   0  0  0  0  0  0
   -0.4878    1.4695    0.0187 C   0  0  0  0  0  0
    0.0427    0.0228    0.0145 C   0  0  0  0  0  0
    1.5790   -0.0531   -0.0299 C   0  0  0  0  0  0
   -4.4578    1.7879   -0.2778 H   0  0  0  0  0  0
   -4.6856    2.2296    1.4179 H   0  0  0  0  0  0
   -4.7711    0.5337    0.9272 H   0  0  0  0  0  0
   -2.3512    1.8359   -0.9072 H   0  0  0  0  0  0
   -0.0910    1.9982   -0.8487 H   0  0  0  0  0  0
   -0.0880    2.0171    0.8749 H   0  0  0  0  0  0
   -0.3145   -0.4953    0.9061 H   0  0  0  0  0  0
   -0.3713   -0.5134   -0.8410 H   0  0  0  0  0  0
    1.9946    0.5174    0.8005 H   0  0  0  0  0  0
    1.9425    0.4562   -0.9234 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  2  0  0  0
 37 39  1  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 40 41  1  0  0  0
 40 47  1  0  0  0
 40 48  1  0  0  0
 41 42  1  0  0  0
 41 49  1  0  0  0
 41 50  1  0  0  0
 42 51  1  0  0  0
 42 52  1  0  0  0
M  END
> <s_m_entry_id>
7345

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34152.2873229242

> <r_psp_Prime_Solv_GB>
-5187.6079024093

> <r_psp_Prime_Coulomb>
-26503.3178936782

> <r_psp_Prime_vdW>
-4057.51078607572

> <r_psp_Prime_Covalent>
4418.55481454653

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.56342011025

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.589601209716

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.92830475681

> <r_psp_Prime_Bond_SGB>
49980.6466031145

> <r_psp_Prime_Angle_Covalent>
2224.00443090038

> <r_psp_Prime_Angle_SGB>
-21670.9636741431

> <r_psp_Prime_Torsion_Covalent>
1727.62207888935

> <r_psp_Prime_NB14_LJ>
4241.86037134173

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25528.55215628

> <r_psp_Prime_NB14_SGB>
-15603.7522064375

> <r_psp_Prime_NBShort_LJ>
-7884.55471258149

> <r_psp_Prime_NBShort_Lipo>
-2175.56342011025

> <r_psp_Prime_NBShort_Elec>
-53051.8297441025

> <r_psp_Prime_NBShort_SGB>
18012.8115018061

> <r_psp_Prime_NBLong_LJ>
-414.81644483596

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.95969414429

> <r_psp_Prime_NBLong_SGB>
-1162.24021487821

> <r_psp_Prime_Self_SGB>
-34744.109911871

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
269

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11DKD1PKVtOSF1bQ0gyXVtDSDJdW0NIMl1jKGMoYzEyKVtjSF1bY0hdW2NIXVtjSF0xKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
30.20214

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,889061-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2140

> <i_i_glide_rotatable_bonds>
8

> <r_i_docking_score>
-8.26796259850881

> <r_i_glide_ligand_efficiency>
-0.330718503940352

> <r_i_glide_ligand_efficiency_sa>
-0.967026770839232

> <r_i_glide_ligand_efficiency_ln>
-1.95975490669178

> <r_i_glide_gscore>
-8.26796259850881

> <r_i_glide_evdw>
-43.7145462036133

> <r_i_glide_ecoul>
-2.16301560401917

> <r_i_glide_energy>
-45.8775618076324

> <r_i_glide_einternal>
6.75250339508057

> <r_i_glide_emodel>
-64.4888699560817

> <i_i_glide_confnum>
127

> <i_i_glide_posenum>
393

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
889061

> <s_rge_R1_s_m_title>
889061

> <s_rge_R1_s_m_entry_id>
17757

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.894

> <s_rge_R1_s_m_smiles>
[*]CCCNC(=O)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
738

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
894

> <r_rge_R1_r_sd_MW>
101.1469

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
29.1

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.2463

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(=O)NCCC

> <i_rge_R1_i_sd_canvasUID>
835

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(=O)NCCC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
67dd8e09b942b7eff04ba15b2dd31ed01ec8e180cb9f8296e08b9dcb

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-39.1218440523953

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.96530091706882

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.08350936923216

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.491996126535128

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.1398360446392

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
30.9023400727983

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.5105604060882

> <r_psp_Lig_Strain_Energy>
8.99543098142502

> <r_psp_Lig_Strain_Coulomb>
-0.216731076897837

> <r_psp_Lig_Strain_Covalent>
6.08371023734547

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.00864221536971543

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.05861213602537

> <r_psp_Lig_Strain_vdW>
4.17842174163304

> <r_psp_Ligand_Energy>
-17.9144381380162

> <r_psp_Ligand_Coulomb>
-38.4367788181248

> <r_psp_Ligand_Covalent>
22.0647793558932

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.89895172813522

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.9584621195098

> <r_psp_Ligand_vdW>
12.3149751718604

> <r_psp_Complex_Energy>
-34152.2873229242

> <r_psp_Complex_Coulomb>
-26503.3178936782

> <r_psp_Complex_Covalent>
4418.55481454653

> <r_psp_Complex_Hbond>
-550.589601209716

> <r_psp_Complex_Lipo>
-2175.56342011025

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.6079024093

> <r_psp_Complex_vdW>
-4057.51078607572

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.1172750337719

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.74856984021244

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.4919961265349

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.1484782600037

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
31.9609522088249

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.6889821477262

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.56487376209581

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.34731064314372

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.27304942747811

> <r_i_glide_lipo>
-4.31599546649427

> <r_i_glide_hbond>
-0.244576533040361

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.33499966251101

> <r_i_glide_erotb>
1.13778871432037

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1456

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
1

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   341.452

> <r_qp_dipole>
     5.864

> <r_qp_SASA>
   694.673

> <r_qp_FOSA>
   418.217

> <r_qp_FISA>
   101.292

> <r_qp_PISA>
   175.164

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1202.113

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0286085

> <r_qp_ACxDN^.5/SA>
   0.0124667

> <r_qp_glob>
   0.7870727

> <r_qp_QPpolrz>
    39.775

> <r_qp_QPlogPC16>
    12.065

> <r_qp_QPlogPoct>
    20.098

> <r_qp_QPlogPw>
    13.541

> <r_qp_QPlogPo/w>
     3.234

> <r_qp_QPlogS>
    -4.811

> <r_qp_CIQPlogS>
    -3.879

> <r_qp_QPlogHERG>
    -4.438

> <r_qp_QPPCaco>
   617.686

> <r_qp_QPlogBB>
    -0.888

> <r_qp_QPPMDCK>
   540.202

> <r_qp_QPlogKp>
    -2.193

> <r_qp_IP(eV)>
     8.401

> <r_qp_EA(eV)>
     0.419

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.180

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    95.834

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
    30.726

> <r_qp_PSA>
    88.908

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0338279151909343

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,889864
                    3D
 Structure written by MMmdl.
 54 56  0  0  1  0            999 V2000
    7.0903   -0.6390    0.0012 C   0  0  0  0  0  0
    5.8484   -1.2835    0.0014 C   0  0  0  0  0  0
    4.6095   -0.5762   -0.0090 C   0  0  0  0  0  0
    4.6579    0.8325   -0.0224 C   0  0  0  0  0  0
    5.8931    1.4772   -0.0232 C   0  0  0  0  0  0
    7.0812    0.7545   -0.0113 C   0  0  0  0  0  0
    3.5572   -1.5725   -0.0018 C   0  0  0  0  0  0
    4.1745   -2.8288    0.0060 C   0  0  0  0  0  0
    5.5384   -2.6225    0.0111 N   0  0  0  0  0  0
    3.5591   -4.1461    0.0130 C   0  0  0  0  0  0
    4.4214   -5.1840    0.0033 N   0  0  0  0  0  0
    2.3339   -4.2801    0.0242 O   0  0  0  0  0  0
    4.0699   -6.6064    0.0032 C   0  0  0  0  0  0
    4.5386   -7.3371   -1.2796 C   0  0  0  0  0  0
    4.2591   -8.8531   -1.2668 C   0  0  0  0  0  0
    4.8021   -9.5324    0.0006 C   0  0  0  0  0  0
    4.2605   -8.8551    1.2695 C   0  0  0  0  0  0
    4.5396   -7.3390    1.2846 C   0  0  0  0  0  0
    8.0202   -1.1884    0.0107 H   0  0  0  0  0  0
    3.7586    1.4273   -0.0319 H   0  0  0  0  0  0
    5.9289    2.5568   -0.0325 H   0  0  0  0  0  0
    8.0206    1.2879   -0.0114 H   0  0  0  0  0  0
    6.1931   -3.3907    0.0204 H   0  0  0  0  0  0
    5.4097   -4.9812   -0.0024 H   0  0  0  0  0  0
    2.9815   -6.7053    0.0034 H   0  0  0  0  0  0
    4.0649   -6.8924   -2.1562 H   0  0  0  0  0  0
    5.6140   -7.1940   -1.3983 H   0  0  0  0  0  0
    3.1834   -9.0226   -1.3350 H   0  0  0  0  0  0
    4.6949   -9.3178   -2.1522 H   0  0  0  0  0  0
    4.5353  -10.5901   -0.0002 H   0  0  0  0  0  0
    5.8925   -9.4919    0.0000 H   0  0  0  0  0  0
    3.1847   -9.0249    1.3386 H   0  0  0  0  0  0
    4.6971   -9.3212    2.1537 H   0  0  0  0  0  0
    5.6152   -7.1960    1.4025 H   0  0  0  0  0  0
    4.0667   -6.8956    2.1622 H   0  0  0  0  0  0
   -0.1230   -0.2445    2.4910 O   0  0  0  0  0  0
   -0.5363   -0.8559    1.2828 C   0  0  0  0  0  0
   -0.0268   -0.1090    0.0148 C   0  0  0  0  0  0
   -0.5345   -0.8595   -1.2416 C   0  0  0  0  0  0
   -0.6028    1.3276   -0.0172 C   0  0  0  0  0  0
    1.5266   -0.0170   -0.0114 C   0  0  0  0  0  0
    2.2059   -1.3054   -0.0033 N   0  0  0  0  0  0
   -0.4513   -0.7678    3.2258 H   0  0  0  0  0  0
   -0.1879   -1.8897    1.2925 H   0  0  0  0  0  0
   -1.6262   -0.9044    1.2877 H   0  0  0  0  0  0
   -0.1789   -0.3902   -2.1601 H   0  0  0  0  0  0
   -1.6244   -0.8753   -1.2861 H   0  0  0  0  0  0
   -0.1987   -1.8972   -1.2579 H   0  0  0  0  0  0
   -0.3104    1.8569   -0.9253 H   0  0  0  0  0  0
   -0.2532    1.9227    0.8274 H   0  0  0  0  0  0
   -1.6931    1.3237    0.0193 H   0  0  0  0  0  0
    1.8398    0.5255   -0.9046 H   0  0  0  0  0  0
    1.8696    0.5554    0.8513 H   0  0  0  0  0  0
    1.5529   -2.0764   -0.0041 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
 40 51  1  0  0  0
 41 42  1  0  0  0
 41 52  1  0  0  0
 41 53  1  0  0  0
 42 54  1  0  0  0
M  END
> <s_m_entry_id>
7556

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34101.0545117144

> <r_psp_Prime_Solv_GB>
-5184.57131857984

> <r_psp_Prime_Coulomb>
-26462.4622802228

> <r_psp_Prime_vdW>
-4045.28562686384

> <r_psp_Prime_Covalent>
4414.92523802739

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.8265177932

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.581472294585

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.138116214886

> <r_psp_Prime_Bond_SGB>
49979.1540085861

> <r_psp_Prime_Angle_Covalent>
2225.33838443759

> <r_psp_Prime_Angle_SGB>
-21650.0532602885

> <r_psp_Prime_Torsion_Covalent>
1722.44873737491

> <r_psp_Prime_NB14_LJ>
4244.70992247646

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25593.0698785229

> <r_psp_Prime_NB14_SGB>
-15629.271429695

> <r_psp_Prime_NBShort_LJ>
-7875.06544944227

> <r_psp_Prime_NBShort_Lipo>
-2176.8265177932

> <r_psp_Prime_NBShort_Elec>
-53074.5953398103

> <r_psp_Prime_NBShort_SGB>
18023.7646936936

> <r_psp_Prime_NBLong_LJ>
-414.930099898026

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.06318106468

> <r_psp_Prime_NBLong_SGB>
-1159.31724013254

> <r_psp_Prime_Self_SGB>
-34748.8480907434

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
480

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtOSF1bQ0gyXUMoW0NIM10pKFtDSDNdKVtDSDJdW09IXSljKFtuSF0yKUMoPU8pW05IXVtDSF0zW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTM=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
37.195344

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,889864-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2144

> <i_i_glide_rotatable_bonds>
8

> <r_i_docking_score>
-7.79712568736878

> <r_i_glide_ligand_efficiency>
-0.311885027494751

> <r_i_glide_ligand_efficiency_sa>
-0.911957351699167

> <r_i_glide_ligand_efficiency_ln>
-1.84815244890797

> <r_i_glide_gscore>
-7.79712568736878

> <r_i_glide_evdw>
-39.2710151672363

> <r_i_glide_ecoul>
-3.51956486701965

> <r_i_glide_energy>
-42.790580034256

> <r_i_glide_einternal>
5.04213857650757

> <r_i_glide_emodel>
-57.3820832656759

> <i_i_glide_confnum>
243

> <i_i_glide_posenum>
217

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
889864

> <s_rge_R1_s_m_title>
889864

> <s_rge_R1_s_m_entry_id>
17760

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.895

> <s_rge_R1_s_m_smiles>
[*]NCC(C)(C)CO

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
739

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
895

> <r_rge_R1_r_sd_MW>
103.1628

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
46.25

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.2728

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCC(C)(C)CN

> <i_rge_R1_i_sd_canvasUID>
836

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCC(C)(C)CN

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
6b937da792ab9b69ef087b514faf08de5530a0b26fbc97c37a7c2a4b

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-33.7516889124454

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.35641421557011

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.37159814386541

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.483867211403776

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.3751128655722

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
31.5228866475609

> <r_psp_MMGBSA_dG_Bind_vdW>
-37.4307794112283

> <r_psp_Lig_Strain_Energy>
8.60814468680181

> <r_psp_Lig_Strain_Coulomb>
1.73096801103971

> <r_psp_Lig_Strain_Covalent>
2.37179901197915

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0799653735705572

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.557772176978432

> <r_psp_Lig_Strain_vdW>
5.14311521433196

> <r_psp_Ligand_Energy>
27.9482179318077

> <r_psp_Ligand_Coulomb>
1.80994793577549

> <r_psp_Ligand_Covalent>
22.1471140621105

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.9267725901519

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.54242486480851

> <r_psp_Ligand_vdW>
15.4603533888822

> <r_psp_Complex_Energy>
-34101.0545117144

> <r_psp_Complex_Coulomb>
-26462.4622802228

> <r_psp_Complex_Covalent>
4414.92523802739

> <r_psp_Complex_Hbond>
-550.581472294585

> <r_psp_Complex_Lipo>
-2176.8265177932

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5184.57131857984

> <r_psp_Complex_vdW>
-4045.28562686384

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-42.3598335991992

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-7.08738222664761

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.483867211403549

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.2951474919964

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
32.0806588245414

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-42.5738946255647

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.35006755649782

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.02510133474672

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.00016172874673

> <r_i_glide_lipo>
-4.34858279424258

> <r_i_glide_hbond>
-0.32

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.7630263580372

> <r_i_glide_erotb>
1.12596895332577

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2055

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   343.468

> <r_qp_dipole>
     3.392

> <r_qp_SASA>
   683.953

> <r_qp_FOSA>
   415.782

> <r_qp_FISA>
    94.666

> <r_qp_PISA>
   173.506

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1198.309

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0096032

> <r_qp_ACxDN^.5/SA>
   0.0106361

> <r_qp_glob>
   0.7977209

> <r_qp_QPpolrz>
    38.965

> <r_qp_QPlogPC16>
    11.948

> <r_qp_QPlogPoct>
    19.098

> <r_qp_QPlogPw>
    10.176

> <r_qp_QPlogPo/w>
     3.661

> <r_qp_QPlogS>
    -4.478

> <r_qp_CIQPlogS>
    -3.783

> <r_qp_QPlogHERG>
    -6.359

> <r_qp_QPPCaco>
   312.670

> <r_qp_QPlogBB>
    -0.452

> <r_qp_QPPMDCK>
   155.768

> <r_qp_QPlogKp>
    -4.044

> <r_qp_IP(eV)>
     7.255

> <r_qp_EA(eV)>
     0.112

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.583

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    93.036

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    79.636

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0010329883324631

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,889864
                    3D
 Structure written by MMmdl.
 55 57  0  0  1  0            999 V2000
    3.4695    3.6935    2.9322 C   0  0  0  0  0  0
    3.0445    2.4109    2.5688 C   0  0  0  0  0  0
    2.4358    2.1294    1.3135 C   0  0  0  0  0  0
    2.2697    3.1890    0.4035 C   0  0  0  0  0  0
    2.6903    4.4687    0.7607 C   0  0  0  0  0  0
    3.2754    4.7123    1.9997 C   0  0  0  0  0  0
    2.1174    0.7219    1.2795 C   0  0  0  0  0  0
    2.5516    0.1919    2.5041 C   0  0  0  0  0  0
    3.1048    1.2167    3.2431 N   0  0  0  0  0  0
    2.5485   -1.1844    2.9570 C   0  0  0  0  0  0
    2.6193   -1.3438    4.2945 N   0  0  0  0  0  0
    2.4851   -2.1244    2.1644 O   0  0  0  0  0  0
    2.5964   -2.6248    5.0038 C   0  0  0  0  0  0
    3.1560   -2.5287    6.4441 C   0  0  0  0  0  0
    3.1153   -3.8632    7.2148 C   0  0  0  0  0  0
    1.7224   -4.5130    7.1796 C   0  0  0  0  0  0
    1.2339   -4.7025    5.7347 C   0  0  0  0  0  0
    1.2438   -3.3844    4.9361 C   0  0  0  0  0  0
    3.9312    3.8950    3.8876 H   0  0  0  0  0  0
    1.8228    3.0213   -0.5650 H   0  0  0  0  0  0
    2.5630    5.2847    0.0644 H   0  0  0  0  0  0
    3.5915    5.7163    2.2430 H   0  0  0  0  0  0
    3.5029    1.0590    4.1576 H   0  0  0  0  0  0
    2.5803   -0.5202    4.8764 H   0  0  0  0  0  0
    3.3112   -3.2698    4.4857 H   0  0  0  0  0  0
    4.1808   -2.1545    6.4265 H   0  0  0  0  0  0
    2.5641   -1.8030    7.0047 H   0  0  0  0  0  0
    3.8460   -4.5506    6.7855 H   0  0  0  0  0  0
    3.4232   -3.7029    8.2489 H   0  0  0  0  0  0
    1.7471   -5.4749    7.6931 H   0  0  0  0  0  0
    1.0132   -3.8912    7.7282 H   0  0  0  0  0  0
    1.8698   -5.4328    5.2315 H   0  0  0  0  0  0
    0.2291   -5.1272    5.7356 H   0  0  0  0  0  0
    0.4592   -2.7418    5.3389 H   0  0  0  0  0  0
    0.9751   -3.5968    3.9006 H   0  0  0  0  0  0
   -0.1487   -2.1048   -1.2618 O   0  0  0  0  0  0
   -0.6225   -0.7753   -1.1489 C   0  0  0  0  0  0
   -0.1231   -0.0418    0.1391 C   0  0  2  0  0  0
    1.4433    0.0133    0.1032 C   0  0  0  0  0  0
   -0.5991   -0.8248    1.3962 C   0  0  0  0  0  0
   -0.6742    1.4245    0.1673 C   0  0  0  0  0  0
   -2.2094    1.5239    0.1931 N   0  3  0  0  0  0
   -0.4620   -2.4769   -2.0897 H   0  0  0  0  0  0
   -0.3145   -0.2310   -2.0429 H   0  0  0  0  0  0
   -1.7113   -0.8237   -1.1823 H   0  0  0  0  0  0
    1.7600    0.4920   -0.8249 H   0  0  0  0  0  0
    1.8394   -0.9974    0.0136 H   0  0  0  0  0  0
   -0.3661   -0.2914    2.3184 H   0  0  0  0  0  0
   -0.1271   -1.8056    1.4619 H   0  0  0  0  0  0
   -1.6755   -0.9979    1.3872 H   0  0  0  0  0  0
   -0.3806    1.9723    1.0631 H   0  0  0  0  0  0
   -0.3884    1.9996   -0.7144 H   0  0  0  0  0  0
   -2.4944    2.4927    0.2148 H   0  0  0  0  0  0
   -2.5721    1.0595    1.0134 H   0  0  0  0  0  0
   -2.6011    1.0873   -0.6290 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
 41 42  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
 42 53  1  0  0  0
 42 54  1  0  0  0
 42 55  1  0  0  0
M  CHG  1  42   1
M  END
> <s_m_entry_id>
7099

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34113.2563132485

> <r_psp_Prime_Solv_GB>
-5254.27051935458

> <r_psp_Prime_Coulomb>
-26411.9319877464

> <r_psp_Prime_vdW>
-4047.95108332492

> <r_psp_Prime_Covalent>
4424.88856211951

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.64385218854

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-551.094898765974

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
469.711532586006

> <r_psp_Prime_Bond_SGB>
49976.8316647691

> <r_psp_Prime_Angle_Covalent>
2228.86607701357

> <r_psp_Prime_Angle_SGB>
-21652.0886805741

> <r_psp_Prime_Torsion_Covalent>
1726.31095251993

> <r_psp_Prime_NB14_LJ>
4241.99584130498

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25602.7510071264

> <r_psp_Prime_NB14_SGB>
-15632.084291943

> <r_psp_Prime_NBShort_LJ>
-7875.13167235024

> <r_psp_Prime_NBShort_Lipo>
-2176.64385218854

> <r_psp_Prime_NBShort_Elec>
-53068.1555006044

> <r_psp_Prime_NBShort_SGB>
18000.2367560194

> <r_psp_Prime_NBLong_LJ>
-414.815252279669

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1053.47250573153

> <r_psp_Prime_NBLong_SGB>
-1200.62559652733

> <r_psp_Prime_Self_SGB>
-34746.5403710987

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
23

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NAXShbQ0gzXSkoW0NIMl1bT0hdKVtDSDJdW05IMl0pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0006

> <r_epik_Ionization_Penalty_Charging>
  0.0006

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.000630490417299738

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
40.220451

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,889864-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2143

> <i_i_glide_rotatable_bonds>
8

> <r_i_docking_score>
-7.72604928808226

> <r_i_glide_ligand_efficiency>
-0.30904197152329

> <r_i_glide_ligand_efficiency_sa>
-0.903644205616803

> <r_i_glide_ligand_efficiency_ln>
-1.83130521228925

> <r_i_glide_gscore>
-7.72604928808226

> <r_i_glide_evdw>
-34.2768783569336

> <r_i_glide_ecoul>
-4.92891454696655

> <r_i_glide_energy>
-39.2057929039001

> <r_i_glide_einternal>
6.49497175216675

> <r_i_glide_emodel>
-53.3551508874792

> <i_i_glide_confnum>
201

> <i_i_glide_posenum>
15

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
889864

> <s_rge_R1_s_m_title>
889864

> <s_rge_R1_s_m_entry_id>
17759

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.895

> <s_rge_R1_s_m_smiles>
[*]CC(C)(CN)CO

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
739

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
895

> <r_rge_R1_r_sd_MW>
103.1628

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
46.25

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.2728

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCC(C)(C)CN

> <i_rge_R1_i_sd_canvasUID>
836

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCC(C)(C)CN

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
d61ab544347c767902e1eae324b1d8025e20e8aec9b88983059d6b60

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-44.5586564117475

> <r_psp_MMGBSA_dG_Bind_Coulomb>
37.5498442627395

> <r_psp_MMGBSA_dG_Bind_Covalent>
7.97124384681501

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.997293682793384

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.3266188343068

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-25.1810490438747

> <r_psp_MMGBSA_dG_Bind_vdW>
-39.5747829602346

> <r_psp_Lig_Strain_Energy>
10.5455983249325

> <r_psp_Lig_Strain_Coulomb>
-0.0297250407118312

> <r_psp_Lig_Strain_Covalent>
7.97144471492746

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.00689809382081652

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.947711216642062

> <r_psp_Lig_Strain_vdW>
3.5584879611797

> <r_psp_Ligand_Energy>
26.5533838970533

> <r_psp_Ligand_Coulomb>
9.43398193382767

> <r_psp_Ligand_Covalent>
26.5107924512872

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.79260101674915

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-22.5376899481128

> <r_psp_Ligand_vdW>
14.9389004768004

> <r_psp_Complex_Energy>
-34113.2563132485

> <r_psp_Complex_Coulomb>
-26411.9319877464

> <r_psp_Complex_Covalent>
4424.88856211951

> <r_psp_Complex_Hbond>
-551.094898765974

> <r_psp_Complex_Lipo>
-2176.64385218854

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5254.27051935458

> <r_psp_Complex_vdW>
-4047.95108332492

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-55.1042547366305

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
37.5795693034124

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.997293682793156

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.3197207404814

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-24.2333378272306

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-43.1332709214189

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.7823462564699

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.67351938470485

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.5617368847635

> <r_i_glide_lipo>
-3.79220892187181

> <r_i_glide_hbond>
-0.32

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.12076931461714

> <r_i_glide_erotb>
0.960110048298352

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2111

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
8

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   343.468

> <r_qp_dipole>
     4.243

> <r_qp_SASA>
   643.636

> <r_qp_FOSA>
   337.430

> <r_qp_FISA>
   145.223

> <r_qp_PISA>
   160.983

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1152.900

> <r_qp_donorHB>
     5.000

> <r_qp_accptHB>
     5.200

> <r_qp_dip^2/V>
   0.0156137

> <r_qp_ACxDN^.5/SA>
   0.0180654

> <r_qp_glob>
   0.8261380

> <r_qp_QPpolrz>
    36.386

> <r_qp_QPlogPC16>
    12.217

> <r_qp_QPlogPoct>
    22.025

> <r_qp_QPlogPw>
    14.031

> <r_qp_QPlogPo/w>
     2.243

> <r_qp_QPlogS>
    -2.967

> <r_qp_CIQPlogS>
    -3.218

> <r_qp_QPlogHERG>
    -5.839

> <r_qp_QPPCaco>
   103.670

> <r_qp_QPlogBB>
    -0.939

> <r_qp_QPPMDCK>
    47.236

> <r_qp_QPlogKp>
    -4.923

> <r_qp_IP(eV)>
     8.361

> <r_qp_EA(eV)>
     0.382

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.094

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    76.152

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    93.326

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00441787225368642

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,891553
                    3D
 Structure written by MMmdl.
 45 48  0  0  1  0            999 V2000
   -3.2948   -1.7095    0.0769 C   0  0  0  0  0  0
   -2.2420   -0.7914   -0.0055 C   0  0  0  0  0  0
   -0.8742   -1.1883   -0.0126 C   0  0  0  0  0  0
   -0.5811   -2.5619    0.0743 C   0  0  0  0  0  0
   -1.6264   -3.4796    0.1592 C   0  0  0  0  0  0
   -2.9529   -3.0589    0.1596 C   0  0  0  0  0  0
   -0.0732    0.0099   -0.1077 C   0  0  0  0  0  0
   -0.9691    1.0902   -0.1447 C   0  0  0  0  0  0
   -2.2493    0.5798   -0.0969 N   0  0  0  0  0  0
   -0.7049    2.5014   -0.3299 C   0  0  0  0  0  0
   -1.6119    3.3221    0.2375 N   0  0  0  0  0  0
    0.2854    2.8972   -0.9464 O   0  0  0  0  0  0
   -1.5813    4.7856    0.1999 C   0  0  0  0  0  0
   -1.8702    5.4120   -1.1902 C   0  0  0  0  0  0
   -1.8756    6.9537   -1.1834 C   0  0  0  0  0  0
   -2.7814    7.5310   -0.0835 C   0  0  0  0  0  0
   -2.3999    6.9787    1.2990 C   0  0  0  0  0  0
   -2.4085    5.4377    1.3340 C   0  0  0  0  0  0
   -4.3286   -1.3969    0.0780 H   0  0  0  0  0  0
    0.4409   -2.9106    0.0772 H   0  0  0  0  0  0
   -1.4039   -4.5346    0.2258 H   0  0  0  0  0  0
   -3.7382   -3.7978    0.2260 H   0  0  0  0  0  0
   -3.0623    1.1771   -0.1392 H   0  0  0  0  0  0
   -2.4229    2.9092    0.6735 H   0  0  0  0  0  0
   -0.5507    5.0706    0.4280 H   0  0  0  0  0  0
   -1.1438    5.0631   -1.9253 H   0  0  0  0  0  0
   -2.8499    5.0738   -1.5309 H   0  0  0  0  0  0
   -0.8567    7.3156   -1.0375 H   0  0  0  0  0  0
   -2.1915    7.3272   -2.1583 H   0  0  0  0  0  0
   -2.7146    8.6196   -0.0798 H   0  0  0  0  0  0
   -3.8230    7.2893   -0.3006 H   0  0  0  0  0  0
   -1.4071    7.3407    1.5710 H   0  0  0  0  0  0
   -3.0812    7.3699    2.0557 H   0  0  0  0  0  0
   -3.4453    5.1079    1.2489 H   0  0  0  0  0  0
   -2.0478    5.0986    2.3062 H   0  0  0  0  0  0
    4.4659    1.4082    0.7032 C   0  0  0  0  0  0
    3.3466    0.6273    0.2108 N   0  0  0  0  0  0
    3.3394   -0.4982   -0.5612 C   0  0  0  0  0  0
    2.1074   -0.8783   -0.7793 N   0  0  0  0  0  0
    1.3979    0.0421   -0.1337 C   0  0  0  0  0  0
    2.0914    0.9739    0.4952 N   0  0  0  0  0  0
    5.4039    0.9664    0.3656 H   0  0  0  0  0  0
    4.4480    1.4239    1.7937 H   0  0  0  0  0  0
    4.3926    2.4275    0.3221 H   0  0  0  0  0  0
    4.2555   -0.9551   -0.9059 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 45  1  0  0  0
 39 40  1  0  0  0
 40 41  2  0  0  0
M  END
> <s_m_entry_id>
7434

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34122.8210373962

> <r_psp_Prime_Solv_GB>
-5185.81818209912

> <r_psp_Prime_Coulomb>
-26483.3792030179

> <r_psp_Prime_vdW>
-4061.05239015661

> <r_psp_Prime_Covalent>
4427.09466167859

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.30395626736

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.109433546277

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.763252986779

> <r_psp_Prime_Bond_SGB>
49971.2914889156

> <r_psp_Prime_Angle_Covalent>
2225.62229286682

> <r_psp_Prime_Angle_SGB>
-21654.8992938335

> <r_psp_Prime_Torsion_Covalent>
1733.70911582499

> <r_psp_Prime_NB14_LJ>
4238.17035111778

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25562.4516621641

> <r_psp_Prime_NB14_SGB>
-15625.7334834848

> <r_psp_Prime_NBShort_LJ>
-7884.52044295929

> <r_psp_Prime_NBShort_Lipo>
-2173.30395626736

> <r_psp_Prime_NBShort_Elec>
-53063.728525798

> <r_psp_Prime_NBShort_SGB>
18025.0672448151

> <r_psp_Prime_NBLong_LJ>
-414.702298315102

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.89766061608

> <r_psp_Prime_NBLong_SGB>
-1160.55017249015

> <r_psp_Prime_Self_SGB>
-34740.9939660214

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
358

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKG4zKW5bY0hdbjNbQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
37.473569

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,891553-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1750

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.04583277776483

> <r_i_glide_ligand_efficiency>
-0.335243032406868

> <r_i_glide_ligand_efficiency_sa>
-0.967008237850314

> <r_i_glide_ligand_efficiency_ln>
-1.92573698292795

> <r_i_glide_gscore>
-8.04583277776483

> <r_i_glide_evdw>
-39.6830024719238

> <r_i_glide_ecoul>
-2.29284334182739

> <r_i_glide_energy>
-41.9758458137512

> <r_i_glide_einternal>
1.39359927177429

> <r_i_glide_emodel>
-60.8098765419071

> <i_i_glide_confnum>
44

> <i_i_glide_posenum>
278

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
891553

> <s_rge_R1_s_m_title>
891553

> <s_rge_R1_s_m_entry_id>
17454

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.760

> <s_rge_R1_s_m_smiles>
[*]c1ncn(n1)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
619

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
760

> <r_rge_R1_r_sd_MW>
83.0919

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
30.71

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.8885

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cn1cncn1

> <i_rge_R1_i_sd_canvasUID>
701

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cn1cncn1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
240791f8c1187fbdace99ea7ec4f71c5196215624c2370f1a590eec6

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-35.0097382430831

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.6355287886945

> <r_psp_MMGBSA_dG_Bind_Covalent>
8.18999799541234

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0118284630956396

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.9382548409235

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
32.8048884364725

> <r_psp_MMGBSA_dG_Bind_vdW>
-49.4190125821642

> <r_psp_Lig_Strain_Energy>
10.0355789580437

> <r_psp_Lig_Strain_Coulomb>
2.10483060510842

> <r_psp_Lig_Strain_Covalent>
8.19019886352651

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.240646017603356

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.703439432716323

> <r_psp_Lig_Strain_vdW>
0.203342904521715

> <r_psp_Ligand_Energy>
7.43974158068906

> <r_psp_Ligand_Coulomb>
-18.8278602861617

> <r_psp_Ligand_Covalent>
28.4981378617657

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.84106908895931

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.0712901730021

> <r_psp_Ligand_vdW>
11.6818232670465

> <r_psp_Complex_Energy>
-34122.8210373962

> <r_psp_Complex_Coulomb>
-26483.3792030179

> <r_psp_Complex_Covalent>
4427.09466167859

> <r_psp_Complex_Hbond>
-550.109433546277

> <r_psp_Complex_Lipo>
-2173.30395626736

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5185.81818209912

> <r_psp_Complex_vdW>
-4061.05239015661

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-45.0453172010748

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-7.74035939384339

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0118284630954122

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.1789008585215

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
33.5083278691909

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.6223554866901

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.4587390934618

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.1881086401927

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.37943685377733

> <r_i_glide_lipo>
-3.15462944567256

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-3.27886390267183

> <r_i_glide_erotb>
0.715737195449853

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1800

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   323.397

> <r_qp_dipole>
     3.949

> <r_qp_SASA>
   634.157

> <r_qp_FOSA>
   330.217

> <r_qp_FISA>
    74.885

> <r_qp_PISA>
   229.055

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1087.616

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0143390

> <r_qp_ACxDN^.5/SA>
   0.0122654

> <r_qp_glob>
   0.8065265

> <r_qp_QPpolrz>
    38.276

> <r_qp_QPlogPC16>
    10.885

> <r_qp_QPlogPoct>
    18.337

> <r_qp_QPlogPw>
    11.218

> <r_qp_QPlogPo/w>
     3.406

> <r_qp_QPlogS>
    -5.452

> <r_qp_CIQPlogS>
    -4.378

> <r_qp_QPlogHERG>
    -5.755

> <r_qp_QPPCaco>
  1930.939

> <r_qp_QPlogBB>
    -0.325

> <r_qp_QPPMDCK>
  1007.470

> <r_qp_QPlogKp>
    -1.901

> <r_qp_IP(eV)>
     8.171

> <r_qp_EA(eV)>
     0.304

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.382

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    75.350

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0143583153985109

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,892017
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.3159   -1.6944    0.0161 C   0  0  0  0  0  0
   -2.2568   -0.7820   -0.0476 C   0  0  0  0  0  0
   -0.8896   -1.1830   -0.0245 C   0  0  0  0  0  0
   -0.6080   -2.5588    0.0791 C   0  0  0  0  0  0
   -1.6592   -3.4712    0.1442 C   0  0  0  0  0  0
   -2.9831   -3.0449    0.1118 C   0  0  0  0  0  0
   -0.0788    0.0139   -0.1082 C   0  0  0  0  0  0
   -0.9770    1.0937   -0.1679 C   0  0  0  0  0  0
   -2.2584    0.5875   -0.1427 N   0  0  0  0  0  0
   -0.7175    2.5032   -0.3642 C   0  0  0  0  0  0
   -1.6036    3.3243    0.2342 N   0  0  0  0  0  0
    0.2479    2.8960   -1.0208 O   0  0  0  0  0  0
   -1.5801    4.7876    0.1860 C   0  0  0  0  0  0
   -1.9330    5.4019   -1.1948 C   0  0  0  0  0  0
   -1.9525    6.9435   -1.1995 C   0  0  0  0  0  0
   -2.8110    7.5228   -0.0636 C   0  0  0  0  0  0
   -2.3607    6.9844    1.3038 C   0  0  0  0  0  0
   -2.3595    5.4439    1.3510 C   0  0  0  0  0  0
   -4.3479   -1.3765   -0.0054 H   0  0  0  0  0  0
    0.4100   -2.9168    0.1109 H   0  0  0  0  0  0
   -1.4428   -4.5267    0.2213 H   0  0  0  0  0  0
   -3.7730   -3.7797    0.1636 H   0  0  0  0  0  0
   -3.0681    1.1872   -0.2056 H   0  0  0  0  0  0
   -2.3938    2.9115    0.7068 H   0  0  0  0  0  0
   -0.5418    5.0790    0.3666 H   0  0  0  0  0  0
   -1.2343    5.0543   -1.9570 H   0  0  0  0  0  0
   -2.9232    5.0528   -1.4921 H   0  0  0  0  0  0
   -0.9313    7.3161   -1.1049 H   0  0  0  0  0  0
   -2.3176    7.3052   -2.1615 H   0  0  0  0  0  0
   -2.7523    8.6119   -0.0718 H   0  0  0  0  0  0
   -3.8598    7.2720   -0.2301 H   0  0  0  0  0  0
   -1.3576    7.3530    1.5245 H   0  0  0  0  0  0
   -3.0069    7.3782    2.0892 H   0  0  0  0  0  0
   -3.3972    5.1082    1.3150 H   0  0  0  0  0  0
   -1.9540    5.1139    2.3086 H   0  0  0  0  0  0
    5.6552    0.0911   -0.0340 C   0  0  0  0  0  0
    4.1391    0.0748   -0.0490 C   0  0  0  0  0  0
    3.3835    1.0852    0.5545 C   0  0  0  0  0  0
    2.0251    1.0830    0.5462 N   0  0  0  0  0  0
    1.4231    0.0438   -0.0948 C   0  0  0  0  0  0
    2.0689   -0.9883   -0.7032 N   0  0  0  0  0  0
    3.4272   -0.9544   -0.6731 C   0  0  0  0  0  0
    6.0487    0.9905    0.4412 H   0  0  0  0  0  0
    6.0408    0.0470   -1.0530 H   0  0  0  0  0  0
    6.0364   -0.7809    0.4982 H   0  0  0  0  0  0
    3.8581    1.9154    1.0571 H   0  0  0  0  0  0
    3.9394   -1.7711   -1.1605 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 42  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 38 46  1  0  0  0
 39 40  2  0  0  0
 40 41  1  0  0  0
 41 42  2  0  0  0
 42 47  1  0  0  0
M  END
> <s_m_entry_id>
7751

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34117.0582485237

> <r_psp_Prime_Solv_GB>
-5188.55384089212

> <r_psp_Prime_Coulomb>
-26474.6070796123

> <r_psp_Prime_vdW>
-4055.26046539081

> <r_psp_Prime_Covalent>
4423.51508547352

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.80047975514

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.098934359309

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.043688504951

> <r_psp_Prime_Bond_SGB>
49968.4371665561

> <r_psp_Prime_Angle_Covalent>
2221.49019084796

> <r_psp_Prime_Angle_SGB>
-21651.2670814968

> <r_psp_Prime_Torsion_Covalent>
1733.98120612061

> <r_psp_Prime_NB14_LJ>
4248.09440785486

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25569.0397984879

> <r_psp_Prime_NB14_SGB>
-15627.0060098231

> <r_psp_Prime_NBShort_LJ>
-7888.47612056076

> <r_psp_Prime_NBShort_Lipo>
-2175.80047975514

> <r_psp_Prime_NBShort_Elec>
-53061.3882958154

> <r_psp_Prime_NBShort_SGB>
18024.8637146647

> <r_psp_Prime_NBLong_LJ>
-414.878752684916

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.7414177152

> <r_psp_Prime_NBLong_SGB>
-1163.72070240787

> <r_psp_Prime_Self_SGB>
-34739.8609283852

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
675

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKG5bY0hdMyluW2NIXWMzW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
46.293224

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,892017-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1249

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-9.04763637545445

> <r_i_glide_ligand_efficiency>
-0.361905455018178

> <r_i_glide_ligand_efficiency_sa>
-1.05821796889373

> <r_i_glide_ligand_efficiency_ln>
-2.14456095676556

> <r_i_glide_gscore>
-9.04763637545445

> <r_i_glide_evdw>
-43.2220497131348

> <r_i_glide_ecoul>
-2.12144303321838

> <r_i_glide_energy>
-45.3434927463531

> <r_i_glide_einternal>
5.62963008880615

> <r_i_glide_emodel>
-65.1778075800988

> <i_i_glide_confnum>
24

> <i_i_glide_posenum>
93

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
892017

> <s_rge_R1_s_m_title>
892017

> <s_rge_R1_s_m_entry_id>
17007

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.531

> <s_rge_R1_s_m_smiles>
c1nc([*])ncc1C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
415

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
531

> <r_rge_R1_r_sd_MW>
94.1145

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
25.78

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.5375

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1cncnc1

> <i_rge_R1_i_sd_canvasUID>
475

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1cncnc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
33f12564c16dbee6793d75006cac8d937e8f2163c9ff58fd945a6b86

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-42.2180661011007

> <r_psp_MMGBSA_dG_Bind_Coulomb>
2.74812396632115

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.90722081461172

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00132927612764888

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.7779804815868

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
24.1219891097335

> <r_psp_MMGBSA_dG_Bind_vdW>
-53.2160902339456

> <r_psp_Lig_Strain_Energy>
12.8658388402258

> <r_psp_Lig_Strain_Coulomb>
9.80005993740606

> <r_psp_Lig_Strain_Covalent>
6.90742168272609

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
1.19388968894472

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-5.61275034675509

> <r_psp_Lig_Strain_vdW>
0.577217877904062

> <r_psp_Ligand_Energy>
20.410858311157

> <r_psp_Ligand_Coulomb>
-18.4393896356264

> <r_psp_Ligand_Covalent>
26.2013388374971

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.49786693607012

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-6.12404963926735

> <r_psp_Ligand_vdW>
21.2708256846237

> <r_psp_Complex_Energy>
-34117.0582485237

> <r_psp_Complex_Coulomb>
-26474.6070796123

> <r_psp_Complex_Covalent>
4423.51508547352

> <r_psp_Complex_Hbond>
-550.098934359309

> <r_psp_Complex_Lipo>
-2175.80047975514

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.55384089212

> <r_psp_Complex_vdW>
-4055.26046539081

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-55.0839049412753

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-7.0519359711252

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00132927612742151

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.9718701705269

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
29.7347394564904

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-53.7933081118545

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.68872264404403

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.53308396606604

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.0069468393087

> <r_i_glide_lipo>
-4.64495040774483

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.59795064393506

> <r_i_glide_erotb>
0.67458361686494

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
273

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   334.420

> <r_qp_dipole>
     4.449

> <r_qp_SASA>
   658.598

> <r_qp_FOSA>
   326.513

> <r_qp_FISA>
    67.905

> <r_qp_PISA>
   264.180

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1134.980

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0174404

> <r_qp_ACxDN^.5/SA>
   0.0096629

> <r_qp_glob>
   0.7989814

> <r_qp_QPpolrz>
    40.507

> <r_qp_QPlogPC16>
    11.553

> <r_qp_QPlogPoct>
    18.624

> <r_qp_QPlogPw>
    10.484

> <r_qp_QPlogPo/w>
     4.176

> <r_qp_QPlogS>
    -6.179

> <r_qp_CIQPlogS>
    -5.012

> <r_qp_QPlogHERG>
    -6.045

> <r_qp_QPPCaco>
  2248.831

> <r_qp_QPlogBB>
    -0.266

> <r_qp_QPPMDCK>
  1187.883

> <r_qp_QPlogKp>
    -1.648

> <r_qp_IP(eV)>
     8.310

> <r_qp_EA(eV)>
     0.605

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.674

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    67.471

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00498213728215484

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,911169
                    3D
 Structure written by MMmdl.
 42 44  0  0  1  0            999 V2000
   -3.3174    1.6197   -0.0219 C   0  0  0  0  0  0
   -2.2405    0.7261   -0.0205 C   0  0  0  0  0  0
   -0.8854    1.1571    0.0028 C   0  0  0  0  0  0
   -0.6259    2.5388    0.0280 C   0  0  0  0  0  0
   -1.6946    3.4334    0.0295 C   0  0  0  0  0  0
   -3.0104    2.9800    0.0040 C   0  0  0  0  0  0
   -0.0478   -0.0162   -0.0084 C   0  0  0  0  0  0
   -0.9102   -1.1233   -0.0218 C   0  0  0  0  0  0
   -2.2062   -0.6466   -0.0365 N   0  0  0  0  0  0
   -0.5825   -2.5398   -0.0197 C   0  0  0  0  0  0
   -1.6429   -3.3746   -0.0121 N   0  0  0  0  0  0
    0.5850   -2.9312   -0.0207 O   0  0  0  0  0  0
   -1.5988   -4.8392   -0.0070 C   0  0  0  0  0  0
   -2.2138   -5.4512    1.2763 C   0  0  0  0  0  0
   -2.2628   -6.9922    1.2671 C   0  0  0  0  0  0
   -2.9335   -7.5447   -0.0008 C   0  0  0  0  0  0
   -2.2591   -6.9993   -1.2699 C   0  0  0  0  0  0
   -2.2106   -5.4587   -1.2881 C   0  0  0  0  0  0
   -4.3429    1.2812   -0.0404 H   0  0  0  0  0  0
    0.3884    2.9093    0.0480 H   0  0  0  0  0  0
   -1.4990    4.4955    0.0507 H   0  0  0  0  0  0
   -3.8144    3.7015    0.0052 H   0  0  0  0  0  0
   -3.0019   -1.2677   -0.0505 H   0  0  0  0  0  0
   -2.5665   -2.9691   -0.0067 H   0  0  0  0  0  0
   -0.5558   -5.1660   -0.0041 H   0  0  0  0  0  0
   -1.6574   -5.1156    2.1528 H   0  0  0  0  0  0
   -3.2344   -5.0826    1.3933 H   0  0  0  0  0  0
   -1.2477   -7.3855    1.3396 H   0  0  0  0  0  0
   -2.7897   -7.3517    2.1519 H   0  0  0  0  0  0
   -2.8950   -8.6348    0.0023 H   0  0  0  0  0  0
   -3.9912   -7.2765   -0.0030 H   0  0  0  0  0  0
   -1.2436   -7.3926   -1.3369 H   0  0  0  0  0  0
   -2.7831   -7.3640   -2.1542 H   0  0  0  0  0  0
   -3.2307   -5.0907   -1.4096 H   0  0  0  0  0  0
   -1.6522   -5.1280   -2.1652 H   0  0  0  0  0  0
    3.3897    0.1593    1.3822 F   0  0  0  0  0  0
    2.0591    0.1030    1.4311 C   0  0  0  0  0  0
    1.6435    1.1911    2.0803 F   0  0  0  0  0  0
    1.7353   -0.9638    2.1623 F   0  0  0  0  0  0
    1.4754    0.0234    0.0078 C   0  0  0  0  0  0
    1.8986   -0.8415   -0.5017 H   0  0  0  0  0  0
    1.8270    0.8797   -0.5691 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
M  END
> <s_m_entry_id>
7915

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34115.1470330938

> <r_psp_Prime_Solv_GB>
-5192.59115458645

> <r_psp_Prime_Coulomb>
-26461.0928961176

> <r_psp_Prime_vdW>
-4055.24434954179

> <r_psp_Prime_Covalent>
4408.9328724589

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2168.77931023977

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.119661079521

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.153306234762

> <r_psp_Prime_Bond_SGB>
49975.8581937177

> <r_psp_Prime_Angle_Covalent>
2222.27082496742

> <r_psp_Prime_Angle_SGB>
-21654.6501281699

> <r_psp_Prime_Torsion_Covalent>
1719.50874125672

> <r_psp_Prime_NB14_LJ>
4236.75955944685

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25590.194201258

> <r_psp_Prime_NB14_SGB>
-15631.7966285746

> <r_psp_Prime_NBShort_LJ>
-7877.47039795849

> <r_psp_Prime_NBShort_Lipo>
-2168.77931023977

> <r_psp_Prime_NBShort_Elec>
-53069.8363872028

> <r_psp_Prime_NBShort_SGB>
18026.8140883739

> <r_psp_Prime_NBLong_LJ>
-414.533511030149

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.54928982717

> <r_psp_Prime_NBLong_SGB>
-1166.47958387092

> <r_psp_Prime_Self_SGB>
-34742.3370960626

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
839

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdQyhGKShGKUYpYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
29.716705

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,911169-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2485

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.60361153250376

> <r_i_glide_ligand_efficiency>
-0.374070066630598

> <r_i_glide_ligand_efficiency_sa>
-1.06380550952978

> <r_i_glide_ligand_efficiency_ln>
-2.0804312817956

> <r_i_glide_gscore>
-8.60361153250376

> <r_i_glide_evdw>
-36.4879608154297

> <r_i_glide_ecoul>
-1.13104391098022

> <r_i_glide_energy>
-37.6190047264099

> <r_i_glide_einternal>
3.49012613296509

> <r_i_glide_emodel>
-56.1171712839359

> <i_i_glide_confnum>
70

> <i_i_glide_posenum>
108

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
911169

> <s_rge_R1_s_m_title>
911169

> <s_rge_R1_s_m_entry_id>
18057

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.1040

> <s_rge_R1_s_m_smiles>
[*]CC(F)(F)F

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
863

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
1040

> <r_rge_R1_r_sd_MW>
84.0404

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
5

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
0

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.4392

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
FC(F)(F)C

> <i_rge_R1_i_sd_canvasUID>
981

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
FC(F)(F)C

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
810557b5f73990ef601cb0f9c7ca4d2c03fc5fbdf576844475fb6bd1

> <i_psp_number_heavy_atoms>
23

> <r_psp_MMGBSA_dG_Bind>
-41.3157368233442

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.49260800126649

> <r_psp_MMGBSA_dG_Bind_Covalent>
0.611142827522599

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0220559963401001

> <r_psp_MMGBSA_dG_Bind_Lipo>
-17.4704310990101

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
22.2149467129775

> <r_psp_MMGBSA_dG_Bind_vdW>
-43.1567312671355

> <r_psp_Lig_Strain_Energy>
1.54275345274779

> <r_psp_Lig_Strain_Coulomb>
-0.12162466704627

> <r_psp_Lig_Strain_Covalent>
0.611343695634297

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.00600371927489352

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.284897189971886

> <r_psp_Lig_Strain_vdW>
1.34393533340658

> <r_psp_Ligand_Energy>
21.4197444633162

> <r_psp_Ligand_Coulomb>
1.31552582662339

> <r_psp_Ligand_Covalent>
17.9152038099701

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-0.784246803279063

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-8.25432093683537

> <r_psp_Ligand_vdW>
11.2275825668372

> <r_psp_Complex_Energy>
-34115.1470330938

> <r_psp_Complex_Coulomb>
-26461.0928961176

> <r_psp_Complex_Covalent>
4408.9328724589

> <r_psp_Complex_Hbond>
-550.119661079521

> <r_psp_Complex_Lipo>
-2168.77931023977

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5192.59115458645

> <r_psp_Complex_vdW>
-4055.24434954179

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-42.8584902760413

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.37098333426184

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0220559963398728

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-17.4644273797303

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
22.4998439029514

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-44.5006666005465

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.79633638362366

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.69450457543549

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.99051979427361

> <r_i_glide_lipo>
-4.06977685121388

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-3.25182887956152

> <r_i_glide_erotb>
0.71204882569016

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
887

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   324.345

> <r_qp_dipole>
     8.199

> <r_qp_SASA>
   592.770

> <r_qp_FOSA>
   272.430

> <r_qp_FISA>
    47.461

> <r_qp_PISA>
   170.675

> <r_qp_WPSA>
   102.205

> <r_qp_volume>
  1014.781

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0662410

> <r_qp_ACxDN^.5/SA>
   0.0059644

> <r_qp_glob>
   0.8238730

> <r_qp_QPpolrz>
    34.161

> <r_qp_QPlogPC16>
     8.914

> <r_qp_QPlogPoct>
    16.280

> <r_qp_QPlogPw>
     7.395

> <r_qp_QPlogPo/w>
     4.624

> <r_qp_QPlogS>
    -5.891

> <r_qp_CIQPlogS>
    -5.167

> <r_qp_QPlogHERG>
    -5.196

> <r_qp_QPPCaco>
  3514.233

> <r_qp_QPlogBB>
     0.167

> <r_qp_QPPMDCK>
  6985.651

> <r_qp_QPlogKp>
    -1.505

> <r_qp_IP(eV)>
     8.668

> <r_qp_EA(eV)>
     0.676

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.657

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
   102.205

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    47.663

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.0130245346246855

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,912148
                    3D
 Structure written by MMmdl.
 45 47  0  0  1  0            999 V2000
   -3.2765    1.6837   -0.2080 C   0  0  0  0  0  0
   -2.2314    0.7569   -0.1243 C   0  0  0  0  0  0
   -0.8657    1.1466   -0.0339 C   0  0  0  0  0  0
   -0.5624    2.5193   -0.0266 C   0  0  0  0  0  0
   -1.5999    3.4464   -0.1108 C   0  0  0  0  0  0
   -2.9265    3.0339   -0.2001 C   0  0  0  0  0  0
   -0.0690   -0.0522    0.0356 C   0  0  0  0  0  0
   -0.9631   -1.1293   -0.0192 C   0  0  0  0  0  0
   -2.2419   -0.6168   -0.1013 N   0  0  0  0  0  0
   -0.6830   -2.5478    0.0869 C   0  0  0  0  0  0
   -1.6791   -3.3586   -0.3260 N   0  0  0  0  0  0
    0.3954   -2.9609    0.5155 O   0  0  0  0  0  0
   -1.6594   -4.8228   -0.3008 C   0  0  0  0  0  0
   -1.6792   -5.4556    1.1170 C   0  0  0  0  0  0
   -1.7121   -6.9967    1.1070 C   0  0  0  0  0  0
   -2.8270   -7.5515    0.2058 C   0  0  0  0  0  0
   -2.7143   -6.9975   -1.2234 C   0  0  0  0  0  0
   -2.7025   -5.4563   -1.2530 C   0  0  0  0  0  0
   -4.3101    1.3775   -0.2748 H   0  0  0  0  0  0
    0.4609    2.8576    0.0432 H   0  0  0  0  0  0
   -1.3717    4.5022   -0.1069 H   0  0  0  0  0  0
   -3.7050    3.7801   -0.2633 H   0  0  0  0  0  0
   -3.0551   -1.2143   -0.1313 H   0  0  0  0  0  0
   -2.5499   -2.9368   -0.6126 H   0  0  0  0  0  0
   -0.6971   -5.1184   -0.7268 H   0  0  0  0  0  0
   -0.8165   -5.1247    1.6965 H   0  0  0  0  0  0
   -2.5668   -5.1046    1.6456 H   0  0  0  0  0  0
   -0.7481   -7.3749    0.7630 H   0  0  0  0  0  0
   -1.8369   -7.3707    2.1240 H   0  0  0  0  0  0
   -2.7824   -8.6412    0.1866 H   0  0  0  0  0  0
   -3.8006   -7.2926    0.6245 H   0  0  0  0  0  0
   -1.8005   -7.3738   -1.6857 H   0  0  0  0  0  0
   -3.5377   -7.3730   -1.8321 H   0  0  0  0  0  0
   -3.6970   -5.1104   -0.9659 H   0  0  0  0  0  0
   -2.5332   -5.1181   -2.2765 H   0  0  0  0  0  0
    3.7815    0.1795    3.0630 F   0  0  0  0  0  0
    3.4462    0.0645    1.7785 C   0  0  0  0  0  0
    3.9879   -1.0645    1.3209 F   0  0  0  0  0  0
    4.0124    1.0782    1.1229 F   0  0  0  0  0  0
    1.9163    0.0678    1.6101 C   0  0  0  0  0  0
    1.4467   -0.0709    0.1489 C   0  0  0  0  0  0
    1.4933   -0.7449    2.2031 H   0  0  0  0  0  0
    1.5167    0.9906    2.0339 H   0  0  0  0  0  0
    1.8577   -0.9857   -0.2786 H   0  0  0  0  0  0
    1.8751    0.7328   -0.4513 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 41 44  1  0  0  0
 41 45  1  0  0  0
M  END
> <s_m_entry_id>
8037

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34117.2569749858

> <r_psp_Prime_Solv_GB>
-5189.382358029

> <r_psp_Prime_Coulomb>
-26469.5438256645

> <r_psp_Prime_vdW>
-4056.19002255819

> <r_psp_Prime_Covalent>
4414.79088509466

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2170.54527961024

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.133840230925

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.496766619862

> <r_psp_Prime_Bond_SGB>
49968.9382099332

> <r_psp_Prime_Angle_Covalent>
2222.87012958698

> <r_psp_Prime_Angle_SGB>
-21654.5285305667

> <r_psp_Prime_Torsion_Covalent>
1724.42398888782

> <r_psp_Prime_NB14_LJ>
4237.5073101892

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25564.4057182495

> <r_psp_Prime_NB14_SGB>
-15620.2850513143

> <r_psp_Prime_NBShort_LJ>
-7879.23204837459

> <r_psp_Prime_NBShort_Lipo>
-2170.54527961024

> <r_psp_Prime_NBShort_Elec>
-53052.0700849031

> <r_psp_Prime_NBShort_SGB>
18018.4244670729

> <r_psp_Prime_NBLong_LJ>
-414.465284372794

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.12054098905

> <r_psp_Prime_NBLong_SGB>
-1164.81893049172

> <r_psp_Prime_Self_SGB>
-34737.1125226625

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
961

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NIMl1DKEYpKEYpRiljKFtuSF0yKUMoPU8pW05IXVtDSF0zW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTM=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
30.956498

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,912148-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2398

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.33861035717028

> <r_i_glide_ligand_efficiency>
-0.347442098215428

> <r_i_glide_ligand_efficiency_sa>
-1.00219643265413

> <r_i_glide_ligand_efficiency_ln>
-1.99581209236738

> <r_i_glide_gscore>
-8.33861035717028

> <r_i_glide_evdw>
-37.5880432128906

> <r_i_glide_ecoul>
-0.827759385108948

> <r_i_glide_energy>
-38.4158025979996

> <r_i_glide_einternal>
6.43344640731812

> <r_i_glide_emodel>
-54.8978669338167

> <i_i_glide_confnum>
178

> <i_i_glide_posenum>
65

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
912148

> <s_rge_R1_s_m_title>
912148

> <s_rge_R1_s_m_entry_id>
17974

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.997

> <s_rge_R1_s_m_smiles>
[*]CCC(F)(F)F

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
824

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
997

> <r_rge_R1_r_sd_MW>
98.067

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
0

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.9957

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
FC(F)(F)CC

> <i_rge_R1_i_sd_canvasUID>
938

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
FC(F)(F)CC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
60cbc58285a9aff8969bb82613b54396cb441ddb6a46b6fd1765cea0

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-37.5633036759536

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-2.86937763543392

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.68326124596024

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0362351477443781

> <r_psp_MMGBSA_dG_Bind_Lipo>
-19.0823953456497

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
25.7884630707113

> <r_psp_MMGBSA_dG_Bind_vdW>
-44.0470198637108

> <r_psp_Lig_Strain_Energy>
6.73204148256781

> <r_psp_Lig_Strain_Coulomb>
1.37195549636642

> <r_psp_Lig_Strain_Covalent>
2.68346211407322

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0344690529126369

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.255723314649984

> <r_psp_Lig_Strain_vdW>
2.9668162396908

> <r_psp_Ligand_Energy>
15.5573694239883

> <r_psp_Ligand_Coulomb>
-7.75863408608406

> <r_psp_Ligand_Covalent>
21.7010980272944

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-0.938251927114024

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-8.61904073711845

> <r_psp_Ligand_vdW>
11.1721981470105

> <r_psp_Complex_Energy>
-34117.2569749858

> <r_psp_Complex_Coulomb>
-26469.5438256645

> <r_psp_Complex_Covalent>
4414.79088509466

> <r_psp_Complex_Hbond>
-550.133840230925

> <r_psp_Complex_Lipo>
-2170.54527961024

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.382358029

> <r_psp_Complex_vdW>
-4056.19002255819

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-44.295345158469

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.24133313183847

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0362351477441507

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-19.047926292732

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
26.044186385363

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-47.013836103406

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.56513765316474

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.3477064797471

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.99062223734571

> <r_i_glide_lipo>
-4.3698087570566

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.79110125363934

> <r_i_glide_erotb>
0.825865721936535

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1329

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   338.372

> <r_qp_dipole>
     9.142

> <r_qp_SASA>
   624.881

> <r_qp_FOSA>
   290.127

> <r_qp_FISA>
    46.091

> <r_qp_PISA>
   172.576

> <r_qp_WPSA>
   116.086

> <r_qp_volume>
  1074.975

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0777452

> <r_qp_ACxDN^.5/SA>
   0.0056579

> <r_qp_glob>
   0.8121449

> <r_qp_QPpolrz>
    35.946

> <r_qp_QPlogPC16>
     9.408

> <r_qp_QPlogPoct>
    17.065

> <r_qp_QPlogPw>
     7.260

> <r_qp_QPlogPo/w>
     5.068

> <r_qp_QPlogS>
    -6.367

> <r_qp_CIQPlogS>
    -5.454

> <r_qp_QPlogHERG>
    -5.395

> <r_qp_QPPCaco>
  3620.897

> <r_qp_QPlogBB>
     0.141

> <r_qp_QPPMDCK>
  8595.737

> <r_qp_QPlogKp>
    -1.377

> <r_qp_IP(eV)>
     8.611

> <r_qp_EA(eV)>
     0.613

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.776

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
   116.086

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    48.666

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00610285142890297

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,915666
                    3D
 Structure written by MMmdl.
 43 45  0  0  1  0            999 V2000
   -3.3312   -1.6630    0.1392 C   0  0  0  0  0  0
   -2.2807   -0.7569   -0.0459 C   0  0  0  0  0  0
   -0.9135   -1.1587   -0.0446 C   0  0  0  0  0  0
   -0.6164   -2.5176    0.1664 C   0  0  0  0  0  0
   -1.6609   -3.4219    0.3489 C   0  0  0  0  0  0
   -2.9874   -3.0007    0.3333 C   0  0  0  0  0  0
   -0.1290    0.0344   -0.2618 C   0  0  0  0  0  0
   -1.0176    1.1082   -0.4030 C   0  0  0  0  0  0
   -2.2905    0.6066   -0.2403 N   0  0  0  0  0  0
   -0.7794    2.5267   -0.5672 C   0  0  0  0  0  0
    0.4419    2.8399   -1.0390 N   0  0  0  0  0  0
   -1.6456    3.3611   -0.2960 O   0  0  0  0  0  0
    0.9429    4.1863   -1.3164 C   0  0  0  0  0  0
    2.4889    4.2500   -1.3666 C   0  0  0  0  0  0
    3.0407    5.6538   -1.6835 C   0  0  0  0  0  0
    2.3977    6.2610   -2.9408 C   0  0  0  0  0  0
    0.8653    6.2903   -2.8235 C   0  0  0  0  0  0
    0.2742    4.8989   -2.5223 C   0  0  0  0  0  0
   -4.3647   -1.3494    0.1368 H   0  0  0  0  0  0
    0.4062   -2.8642    0.1844 H   0  0  0  0  0  0
   -1.4379   -4.4670    0.5068 H   0  0  0  0  0  0
   -3.7714   -3.7296    0.4793 H   0  0  0  0  0  0
   -3.1028    1.2058   -0.2743 H   0  0  0  0  0  0
    1.0447    2.0807   -1.3208 H   0  0  0  0  0  0
    0.6799    4.7925   -0.4455 H   0  0  0  0  0  0
    2.9122    3.9015   -0.4232 H   0  0  0  0  0  0
    2.8449    3.5700   -2.1424 H   0  0  0  0  0  0
    2.8615    6.3124   -0.8321 H   0  0  0  0  0  0
    4.1234    5.6069   -1.8065 H   0  0  0  0  0  0
    2.7775    7.2706   -3.1018 H   0  0  0  0  0  0
    2.6876    5.6814   -3.8186 H   0  0  0  0  0  0
    0.5773    6.9829   -2.0311 H   0  0  0  0  0  0
    0.4308    6.6858   -3.7424 H   0  0  0  0  0  0
    0.4035    4.2803   -3.4119 H   0  0  0  0  0  0
   -0.8000    4.9973   -2.3608 H   0  0  0  0  0  0
    1.2569    0.0844   -0.2720 N   0  0  0  0  0  0
    2.0350   -0.6392   -1.1052 C   0  0  0  0  0  0
    1.5956   -1.4196   -1.9536 O   0  0  0  0  0  0
    3.5503   -0.3983   -1.0181 C   0  0  0  0  0  0
    3.8999    0.1032    0.1696 F   0  0  0  0  0  0
    4.2153   -1.5331   -1.2418 F   0  0  0  0  0  0
    1.6935    0.8031    0.2871 H   0  0  0  0  0  0
    3.8603    0.3168   -1.7803 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 37 38  2  0  0  0
 37 39  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 43  1  0  0  0
M  END
> <s_m_entry_id>
7574

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34088.0673643111

> <r_psp_Prime_Solv_GB>
-5191.54574361789

> <r_psp_Prime_Coulomb>
-26442.9799136518

> <r_psp_Prime_vdW>
-4054.98121828202

> <r_psp_Prime_Covalent>
4416.40569572414

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2168.60156436026

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.112086135727

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.556958902913

> <r_psp_Prime_Bond_SGB>
49972.7168654092

> <r_psp_Prime_Angle_Covalent>
2222.91703599499

> <r_psp_Prime_Angle_SGB>
-21645.2989221936

> <r_psp_Prime_Torsion_Covalent>
1725.93170082624

> <r_psp_Prime_NB14_LJ>
4239.17398229172

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25608.207941606

> <r_psp_Prime_NB14_SGB>
-15631.5966732351

> <r_psp_Prime_NBShort_LJ>
-7879.70090501036

> <r_psp_Prime_NBShort_Lipo>
-2168.60156436026

> <r_psp_Prime_NBShort_Elec>
-53070.9739913937

> <r_psp_Prime_NBShort_SGB>
18023.9972420217

> <r_psp_Prime_NBLong_LJ>
-414.454295563386

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.78613613583

> <r_psp_Prime_NBLong_SGB>
-1167.37501289188

> <r_psp_Prime_Self_SGB>
-34743.9892427282

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
498

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtOSF1DKD1PKVtDSF0oRilGKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
38.736771

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,915666-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2399

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.21494034957622

> <r_i_glide_ligand_efficiency>
-0.342289181232343

> <r_i_glide_ligand_efficiency_sa>
-0.987332848060509

> <r_i_glide_ligand_efficiency_ln>
-1.96621218470325

> <r_i_glide_gscore>
-8.21494034957622

> <r_i_glide_evdw>
-43.2323989868164

> <r_i_glide_ecoul>
-1.08718454837799

> <r_i_glide_energy>
-44.3195835351944

> <r_i_glide_einternal>
2.34012794494629

> <r_i_glide_emodel>
-65.4425420306292

> <i_i_glide_confnum>
33

> <i_i_glide_posenum>
266

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
915666

> <s_rge_R1_s_m_title>
915666

> <s_rge_R1_s_m_entry_id>
17975

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.998

> <s_rge_R1_s_m_smiles>
[*]NC(=O)C(F)F

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
825

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
998

> <r_rge_R1_r_sd_MW>
95.0481

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
43.09

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.2642

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NC(=O)C(F)F

> <i_rge_R1_i_sd_canvasUID>
939

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NC(=O)C(F)F

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
0560b52a974ae42f09fd9a19100198fbc6f8f8e4311a6487d24e2bbe

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-40.0150084818888

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-1.94502769761311

> <r_psp_MMGBSA_dG_Bind_Covalent>
0.511770942312978

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0144810525461025

> <r_psp_MMGBSA_dG_Bind_Lipo>
-17.2413460856233

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
24.7676022784353

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.0935268667549

> <r_psp_Lig_Strain_Energy>
2.68785574456479

> <r_psp_Lig_Strain_Coulomb>
1.47600955619217

> <r_psp_Lig_Strain_Covalent>
0.511971810425376

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.00557591107888011

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.465470191338397

> <r_psp_Lig_Strain_vdW>
1.15976865820679

> <r_psp_Ligand_Energy>
47.198684904556

> <r_psp_Ligand_Coulomb>
17.8809279887982

> <r_psp_Ligand_Covalent>
25.4873989604189

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-0.835585937153634

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.76156553373275

> <r_psp_Ligand_vdW>
14.4275094262253

> <r_psp_Complex_Energy>
-34088.0673643111

> <r_psp_Complex_Coulomb>
-26442.9799136518

> <r_psp_Complex_Covalent>
4416.40569572414

> <r_psp_Complex_Hbond>
-550.112086135727

> <r_psp_Complex_Lipo>
-2168.60156436026

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5191.54574361789

> <r_psp_Complex_vdW>
-4054.98121828202

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-42.7028642264049

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.42103725384732

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0144810525458752

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-17.246921996697

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
25.2330724697749

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-47.2532955249662

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.6672920200787

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.50093803011805

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.57742769880884

> <r_i_glide_lipo>
-3.91621138635402

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.81311012716128

> <r_i_glide_erotb>
0.839078795536596

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1559

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   335.353

> <r_qp_dipole>
     3.265

> <r_qp_SASA>
   587.392

> <r_qp_FOSA>
   233.611

> <r_qp_FISA>
   100.852

> <r_qp_PISA>
   173.765

> <r_qp_WPSA>
    79.162

> <r_qp_volume>
  1032.014

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0103276

> <r_qp_ACxDN^.5/SA>
   0.0096305

> <r_qp_glob>
   0.8408034

> <r_qp_QPpolrz>
    34.880

> <r_qp_QPlogPC16>
     9.665

> <r_qp_QPlogPoct>
    16.795

> <r_qp_QPlogPw>
     9.236

> <r_qp_QPlogPo/w>
     3.715

> <r_qp_QPlogS>
    -5.270

> <r_qp_CIQPlogS>
    -4.851

> <r_qp_QPlogHERG>
    -4.937

> <r_qp_QPPCaco>
  1095.260

> <r_qp_QPlogBB>
    -0.374

> <r_qp_QPPMDCK>
  1481.546

> <r_qp_QPlogKp>
    -2.478

> <r_qp_IP(eV)>
     8.488

> <r_qp_EA(eV)>
     0.766

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.465

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
    79.162

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    84.952

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00599026283295275

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,916455
                    3D
 Structure written by MMmdl.
 48 50  0  0  1  0            999 V2000
   -3.3835    1.5491   -0.0862 C   0  0  0  0  0  0
   -2.2763    0.6937   -0.0710 C   0  0  0  0  0  0
   -0.9380    1.1717   -0.0019 C   0  0  0  0  0  0
   -0.7285    2.5610    0.0561 C   0  0  0  0  0  0
   -1.8281    3.4173    0.0420 C   0  0  0  0  0  0
   -3.1257    2.9186   -0.0284 C   0  0  0  0  0  0
   -0.0598    0.0286   -0.0143 C   0  0  0  0  0  0
   -0.8827   -1.1069   -0.0633 C   0  0  0  0  0  0
   -2.1933   -0.6766   -0.1145 N   0  0  0  0  0  0
   -0.5026   -2.5091   -0.0934 C   0  0  0  0  0  0
   -1.5261   -3.3853   -0.0091 N   0  0  0  0  0  0
    0.6747   -2.8530   -0.2027 O   0  0  0  0  0  0
   -1.4051   -4.8460   -0.0236 C   0  0  0  0  0  0
   -0.7872   -5.4681   -1.3060 C   0  0  0  0  0  0
   -0.7318   -7.0081   -1.2776 C   0  0  0  0  0  0
   -0.0781   -7.5422    0.0073 C   0  0  0  0  0  0
   -0.7959   -7.0104    1.2585 C   0  0  0  0  0  0
   -0.8611   -5.4706    1.2876 C   0  0  0  0  0  0
   -4.3956    1.1755   -0.1398 H   0  0  0  0  0  0
    0.2706    2.9674    0.1100 H   0  0  0  0  0  0
   -1.6718    4.4855    0.0853 H   0  0  0  0  0  0
   -3.9546    3.6112   -0.0388 H   0  0  0  0  0  0
   -2.9647   -1.3255   -0.1722 H   0  0  0  0  0  0
   -2.3799   -3.0352    0.3996 H   0  0  0  0  0  0
   -2.4468   -5.1691   -0.0673 H   0  0  0  0  0  0
   -1.3399   -5.1418   -2.1880 H   0  0  0  0  0  0
    0.2364   -5.1119   -1.4261 H   0  0  0  0  0  0
   -1.7434   -7.4077   -1.3618 H   0  0  0  0  0  0
   -0.1890   -7.3746   -2.1499 H   0  0  0  0  0  0
   -0.0920   -8.6329    0.0057 H   0  0  0  0  0  0
    0.9729   -7.2497    0.0343 H   0  0  0  0  0  0
   -1.8088   -7.4148    1.2913 H   0  0  0  0  0  0
   -0.2963   -7.3762    2.1564 H   0  0  0  0  0  0
    0.1498   -5.0997    1.4628 H   0  0  0  0  0  0
   -1.4662   -5.1516    2.1375 H   0  0  0  0  0  0
    1.4610    0.1138    0.0375 C   0  0  0  0  0  0
    2.0226    0.1064    1.4772 C   0  0  0  0  0  0
    1.6095    1.2010    2.1225 F   0  0  0  0  0  0
    1.5556   -0.9507    2.1483 F   0  0  0  0  0  0
    3.5685    0.0654    1.4353 C   0  0  0  0  0  0
    4.1725    0.0554    2.8475 N   0  3  0  0  0  0
    1.9079   -0.7028   -0.5290 H   0  0  0  0  0  0
    1.8004    1.0131   -0.4784 H   0  0  0  0  0  0
    3.9544   -0.8411    0.9672 H   0  0  0  0  0  0
    4.0045    0.9413    0.9534 H   0  0  0  0  0  0
    5.1806    0.0203    2.7970 H   0  0  0  0  0  0
    3.8418   -0.7517    3.3573 H   0  0  0  0  0  0
    3.8980    0.8894    3.3471 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 40 41  1  0  0  0
 40 44  1  0  0  0
 40 45  1  0  0  0
 41 46  1  0  0  0
 41 47  1  0  0  0
 41 48  1  0  0  0
M  CHG  1  41   1
M  END
> <s_m_entry_id>
7271

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34115.047585889

> <r_psp_Prime_Solv_GB>
-5261.36850618132

> <r_psp_Prime_Coulomb>
-26405.5730429318

> <r_psp_Prime_vdW>
-4045.39097477283

> <r_psp_Prime_Covalent>
4415.79193235087

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2171.4530872069

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.801373159432

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.244796545982

> <r_psp_Prime_Bond_SGB>
49976.4433750716

> <r_psp_Prime_Angle_Covalent>
2225.30420432378

> <r_psp_Prime_Angle_SGB>
-21653.8580762528

> <r_psp_Prime_Torsion_Covalent>
1723.24293148111

> <r_psp_Prime_NB14_LJ>
4240.72146768049

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25601.8618444942

> <r_psp_Prime_NB14_SGB>
-15635.0171545308

> <r_psp_Prime_NBShort_LJ>
-7871.37899675912

> <r_psp_Prime_NBShort_Lipo>
-2171.4530872069

> <r_psp_Prime_NBShort_Elec>
-53066.3969859858

> <r_psp_Prime_NBShort_SGB>
18005.9496163294

> <r_psp_Prime_NBLong_LJ>
-414.733445694203

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1058.96209855982

> <r_psp_Prime_NBLong_SGB>
-1211.15744544917

> <r_psp_Prime_Self_SGB>
-34743.7288213495

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
195

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdQyhGKShGKVtDSDJdW05IMl0pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_epik_Ionization_Penalty>
  0.2843

> <r_epik_Ionization_Penalty_Charging>
  0.2843

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.2770

> <r_epik_Charging_Adjusted_Penalty>
0.561274438668782

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
30.172005

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,916455-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2400

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-7.23299526689674

> <r_i_glide_ligand_efficiency>
-0.301374802787364

> <r_i_glide_ligand_efficiency_sa>
-0.869315358722201

> <r_i_glide_ligand_efficiency_ln>
-1.73118766789426

> <r_i_glide_gscore>
-7.50999526689674

> <r_i_glide_evdw>
-32.3960571289062

> <r_i_glide_ecoul>
-1.30844902992249

> <r_i_glide_energy>
-33.7045061588287

> <r_i_glide_einternal>
8.05281066894531

> <r_i_glide_emodel>
-42.2828355136435

> <i_i_glide_confnum>
123

> <i_i_glide_posenum>
236

> <r_i_glide_eff_state_penalty>
0.277

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
916455

> <s_rge_R1_s_m_title>
916455

> <s_rge_R1_s_m_entry_id>
17976

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.999

> <s_rge_R1_s_m_smiles>
[*]CC(F)(F)CN

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
826

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
999

> <r_rge_R1_r_sd_MW>
95.0912

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.02

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.1954

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(F)(F)CN

> <i_rge_R1_i_sd_canvasUID>
940

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(F)(F)CN

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
163721f19651fab2bd480c6ade4b8165c2d669f374cf920b800c7240

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-34.7731444438468

> <r_psp_MMGBSA_dG_Bind_Coulomb>
48.67127229986

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.33014212595572

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.703768076251436

> <r_psp_MMGBSA_dG_Bind_Lipo>
-19.9077527107925

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-34.4476211658575

> <r_psp_MMGBSA_dG_Bind_vdW>
-34.7154169166606

> <r_psp_Lig_Strain_Energy>
6.98676082295431

> <r_psp_Lig_Strain_Coulomb>
-2.73934282565038

> <r_psp_Lig_Strain_Covalent>
6.33034299406887

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0478358911459673

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.830491393761903

> <r_psp_Lig_Strain_vdW>
2.61310515191992

> <r_psp_Ligand_Energy>
14.9765992886655

> <r_psp_Ligand_Coulomb>
4.67149871134362

> <r_psp_Ligand_Covalent>
19.0552644035011

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.02070215862395

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-20.3691046528721

> <r_psp_Ligand_vdW>
12.6396429853167

> <r_psp_Complex_Energy>
-34115.047585889

> <r_psp_Complex_Coulomb>
-26405.5730429318

> <r_psp_Complex_Covalent>
4415.79193235087

> <r_psp_Complex_Hbond>
-550.801373159432

> <r_psp_Complex_Lipo>
-2171.4530872069

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5261.36850618132

> <r_psp_Complex_vdW>
-4045.39097477283

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-41.7599052667501

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
51.4106151254709

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.703768076251208

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-19.8599168196415

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-35.2781125596175

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-37.3285220685852

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.44888101849362

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.17332152774043

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.32280910103807

> <r_i_glide_lipo>
-4.20546983831712

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.29440239015238

> <r_i_glide_erotb>
0.834442816874977

> <r_i_glide_esite>
-0.0284956443685297

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2357

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   335.396

> <r_qp_dipole>
     6.043

> <r_qp_SASA>
   619.394

> <r_qp_FOSA>
   303.662

> <r_qp_FISA>
   103.833

> <r_qp_PISA>
   170.601

> <r_qp_WPSA>
    41.298

> <r_qp_volume>
  1078.217

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0338657

> <r_qp_ACxDN^.5/SA>
   0.0113014

> <r_qp_glob>
   0.8209859

> <r_qp_QPpolrz>
    34.773

> <r_qp_QPlogPC16>
    10.779

> <r_qp_QPlogPoct>
    19.380

> <r_qp_QPlogPw>
    11.073

> <r_qp_QPlogPo/w>
     3.038

> <r_qp_QPlogS>
    -3.629

> <r_qp_CIQPlogS>
    -3.722

> <r_qp_QPlogHERG>
    -5.968

> <r_qp_QPPCaco>
   255.948

> <r_qp_QPlogBB>
    -0.325

> <r_qp_QPPMDCK>
   211.223

> <r_qp_QPlogKp>
    -4.319

> <r_qp_IP(eV)>
     8.522

> <r_qp_EA(eV)>
     0.552

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.308

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    87.837

> <r_qp_SAfluorine>
    41.298

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    73.525

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00378218707180395

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,918631
                    3D
 Structure written by MMmdl.
 44 47  0  0  1  0            999 V2000
   -3.2876   -1.6945    0.1167 C   0  0  0  0  0  0
   -2.2316   -0.7789    0.0489 C   0  0  0  0  0  0
   -0.8661   -1.1815    0.0242 C   0  0  0  0  0  0
   -0.5769   -2.5572    0.0795 C   0  0  0  0  0  0
   -1.6256   -3.4724    0.1495 C   0  0  0  0  0  0
   -2.9506   -3.0468    0.1662 C   0  0  0  0  0  0
   -0.0621    0.0140   -0.0530 C   0  0  0  0  0  0
   -0.9499    1.1010   -0.0581 C   0  0  0  0  0  0
   -2.2325    0.5942   -0.0112 N   0  0  0  0  0  0
   -0.6767    2.5153   -0.2159 C   0  0  0  0  0  0
   -1.6223    3.3333    0.2900 N   0  0  0  0  0  0
    0.3498    2.9164   -0.7660 O   0  0  0  0  0  0
   -1.6034    4.7969    0.2435 C   0  0  0  0  0  0
   -1.7834    5.4097   -1.1713 C   0  0  0  0  0  0
   -1.8114    6.9509   -1.1795 C   0  0  0  0  0  0
   -2.8125    7.5237   -0.1632 C   0  0  0  0  0  0
   -2.5387    6.9881    1.2512 C   0  0  0  0  0  0
   -2.5295    5.4475    1.2997 C   0  0  0  0  0  0
   -4.3202   -1.3778    0.1317 H   0  0  0  0  0  0
    0.4440   -2.9088    0.0714 H   0  0  0  0  0  0
   -1.4070   -4.5295    0.1927 H   0  0  0  0  0  0
   -3.7384   -3.7841    0.2203 H   0  0  0  0  0  0
   -3.0431    1.1958   -0.0326 H   0  0  0  0  0  0
   -2.4564    2.9171    0.6766 H   0  0  0  0  0  0
   -0.5984    5.0950    0.5536 H   0  0  0  0  0  0
   -0.9931    5.0670   -1.8403 H   0  0  0  0  0  0
   -2.7264    5.0551   -1.5903 H   0  0  0  0  0  0
   -0.8130    7.3295   -0.9549 H   0  0  0  0  0  0
   -2.0527    7.3110   -2.1804 H   0  0  0  0  0  0
   -2.7607    8.6132   -0.1647 H   0  0  0  0  0  0
   -3.8294    7.2657   -0.4633 H   0  0  0  0  0  0
   -1.5767    7.3661    1.6013 H   0  0  0  0  0  0
   -3.2856    7.3754    1.9452 H   0  0  0  0  0  0
   -3.5515    5.1035    1.1322 H   0  0  0  0  0  0
   -2.2467    5.1210    2.3018 H   0  0  0  0  0  0
    5.6150   -1.4274   -1.4851 N   0  0  0  0  0  0
    4.6385   -0.9702   -1.0638 C   0  0  0  0  0  0
    3.5048   -0.4401   -0.5743 N   0  0  0  0  0  0
    2.2186   -0.8234   -0.8428 C   0  0  0  0  0  0
    1.4019    0.0262   -0.1032 C   0  0  0  0  0  0
    2.1320    0.8854    0.5958 N   0  0  0  0  0  0
    3.3795    0.6031    0.3050 C   0  0  0  0  0  0
    2.0043   -1.6380   -1.5191 H   0  0  0  0  0  0
    4.2590    1.1012    0.6858 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  3  0  0  0
 37 38  1  0  0  0
 38 42  1  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 39 43  1  0  0  0
 40 41  1  0  0  0
 41 42  2  0  0  0
 42 44  1  0  0  0
M  END
> <s_m_entry_id>
7295

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34114.1474903876

> <r_psp_Prime_Solv_GB>
-5189.67611763707

> <r_psp_Prime_Coulomb>
-26463.9374450658

> <r_psp_Prime_vdW>
-4063.35476196138

> <r_psp_Prime_Covalent>
4419.23895499531

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2170.06454509591

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.101041635261

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.884602444606

> <r_psp_Prime_Bond_SGB>
49968.3241897562

> <r_psp_Prime_Angle_Covalent>
2224.91190280028

> <r_psp_Prime_Angle_SGB>
-21649.3826298135

> <r_psp_Prime_Torsion_Covalent>
1726.44244975043

> <r_psp_Prime_NB14_LJ>
4236.43204699127

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25583.2616813857

> <r_psp_Prime_NB14_SGB>
-15623.7475852639

> <r_psp_Prime_NBShort_LJ>
-7884.86262261368

> <r_psp_Prime_NBShort_Lipo>
-2170.06454509591

> <r_psp_Prime_NBShort_Elec>
-53065.8440348199

> <r_psp_Prime_NBShort_SGB>
18019.9132209263

> <r_psp_Prime_NBLong_LJ>
-414.924186338977

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.64490836841

> <r_psp_Prime_NBLong_SGB>
-1164.49364144967

> <r_psp_Prime_Self_SGB>
-34740.2896717925

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
219

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKG5bY0hdMylbY0hdbjNDI04pYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0001

> <r_epik_Ionization_Penalty_Charging>
  0.0001

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
6.28100804825367e-005

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
37.621645

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,918631-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1251

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-9.31057468015942

> <r_i_glide_ligand_efficiency>
-0.372422987206377

> <r_i_glide_ligand_efficiency_sa>
-1.08897141954125

> <r_i_glide_ligand_efficiency_ln>
-2.20688521460578

> <r_i_glide_gscore>
-9.31057468015942

> <r_i_glide_evdw>
-46.8801956176758

> <r_i_glide_ecoul>
-0.877562463283539

> <r_i_glide_energy>
-47.7577580809593

> <r_i_glide_einternal>
2.74096059799194

> <r_i_glide_emodel>
-71.6185143971933

> <i_i_glide_confnum>
47

> <i_i_glide_posenum>
385

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
918631

> <s_rge_R1_s_m_title>
918631

> <s_rge_R1_s_m_entry_id>
17009

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.532

> <s_rge_R1_s_m_smiles>
[*]c1cn(C#N)cn1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
416

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
532

> <r_rge_R1_r_sd_MW>
93.0867

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
41.61

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.2266

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
N#Cn1ccnc1

> <i_rge_R1_i_sd_canvasUID>
476

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
N#Cn1ccnc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
731ffe7cdb7532fa41cc307c43fa712d692726c1e9ee15c40459833e

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-42.851097039289

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.59944209950481

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.07152832532574

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00343655208018845

> <r_psp_MMGBSA_dG_Bind_Lipo>
-18.5763613368053

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.0839057005605

> <r_psp_MMGBSA_dG_Bind_vdW>
-50.8272910766882

> <r_psp_Lig_Strain_Energy>
3.43864686599156

> <r_psp_Lig_Strain_Coulomb>
-0.394510670019194

> <r_psp_Lig_Strain_Covalent>
2.07172919343827

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.00199873545830853

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.398021391073456

> <r_psp_Lig_Strain_vdW>
1.36140821604074

> <r_psp_Ligand_Energy>
23.9546473854476

> <r_psp_Ligand_Coulomb>
-1.4221890232603

> <r_psp_Ligand_Covalent>
26.7609008485757

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-0.963551421621673

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.2082429750451

> <r_psp_Ligand_vdW>
10.787729956799

> <r_psp_Complex_Energy>
-34114.1474903876

> <r_psp_Complex_Coulomb>
-26463.9374450658

> <r_psp_Complex_Covalent>
4419.23895499531

> <r_psp_Complex_Hbond>
-550.101041635261

> <r_psp_Complex_Lipo>
-2170.06454509591

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.67611763707

> <r_psp_Complex_vdW>
-4063.35476196138

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-46.2897439052249

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.2049314295291

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00343655207996107

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-18.5783600722584

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
27.6858843094888

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-52.1886992927334

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.71404388157156

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.57106582235734

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.1569941420657

> <r_i_glide_lipo>
-4.28975392263517

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-3.22344471399125

> <r_i_glide_erotb>
0.678268106843321

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
112

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   333.392

> <r_qp_dipole>
     8.011

> <r_qp_SASA>
   643.862

> <r_qp_FOSA>
   237.560

> <r_qp_FISA>
   138.508

> <r_qp_PISA>
   267.793

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1101.962

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0582418

> <r_qp_ACxDN^.5/SA>
   0.0120805

> <r_qp_glob>
   0.8013400

> <r_qp_QPpolrz>
    38.578

> <r_qp_QPlogPC16>
    11.749

> <r_qp_QPlogPoct>
    19.373

> <r_qp_QPlogPw>
    11.717

> <r_qp_QPlogPo/w>
     3.097

> <r_qp_QPlogS>
    -5.455

> <r_qp_CIQPlogS>
    -4.572

> <r_qp_QPlogHERG>
    -6.024

> <r_qp_QPPCaco>
   481.311

> <r_qp_QPlogBB>
    -1.055

> <r_qp_QPPMDCK>
   224.435

> <r_qp_QPlogKp>
    -2.841

> <r_qp_IP(eV)>
     8.354

> <r_qp_EA(eV)>
     0.605

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.373

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    93.089

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    88.363

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00168883586956839

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,970002
                    3D
 Structure written by MMmdl.
 50 53  0  0  1  0            999 V2000
   -3.3460    1.8405    0.4513 C   0  0  0  0  0  0
   -2.2647    0.9597    0.3386 C   0  0  0  0  0  0
   -0.9122    1.4033    0.3444 C   0  0  0  0  0  0
   -0.6594    2.7798    0.4772 C   0  0  0  0  0  0
   -1.7337    3.6599    0.5932 C   0  0  0  0  0  0
   -3.0465    3.1970    0.5790 C   0  0  0  0  0  0
   -0.0784    0.2388    0.2006 C   0  0  0  0  0  0
   -0.9254   -0.8742    0.1468 C   0  0  0  0  0  0
   -2.2239   -0.4088    0.2059 N   0  0  0  0  0  0
   -0.5861   -2.2724   -0.0368 C   0  0  0  0  0  0
   -1.5769   -3.1420    0.2492 N   0  0  0  0  0  0
    0.5355   -2.6189   -0.4101 O   0  0  0  0  0  0
   -1.4953   -4.6003    0.1432 C   0  0  0  0  0  0
   -2.5973   -5.3277    0.9510 C   0  0  0  0  0  0
   -2.5347   -6.8640    0.8405 C   0  0  0  0  0  0
   -2.4792   -7.3413   -0.6198 C   0  0  0  0  0  0
   -1.3103   -6.6890   -1.3751 C   0  0  0  0  0  0
   -1.3510   -5.1499   -1.3014 C   0  0  0  0  0  0
   -4.3694    1.4955    0.4434 H   0  0  0  0  0  0
    0.3535    3.1549    0.4892 H   0  0  0  0  0  0
   -1.5452    4.7186    0.6954 H   0  0  0  0  0  0
   -3.8547    3.9078    0.6709 H   0  0  0  0  0  0
   -3.0156   -1.0330    0.1559 H   0  0  0  0  0  0
   -2.4848   -2.7696    0.4837 H   0  0  0  0  0  0
   -0.5667   -4.8825    0.6462 H   0  0  0  0  0  0
   -2.5463   -5.0403    2.0025 H   0  0  0  0  0  0
   -3.5732   -5.0070    0.5827 H   0  0  0  0  0  0
   -1.6548   -7.2280    1.3734 H   0  0  0  0  0  0
   -3.3959   -7.3065    1.3427 H   0  0  0  0  0  0
   -2.3828   -8.4273   -0.6524 H   0  0  0  0  0  0
   -3.4187   -7.1026   -1.1207 H   0  0  0  0  0  0
   -0.3672   -7.0439   -0.9564 H   0  0  0  0  0  0
   -1.3167   -7.0098   -2.4173 H   0  0  0  0  0  0
   -2.2001   -4.8066   -1.8945 H   0  0  0  0  0  0
   -0.4540   -4.7506   -1.7760 H   0  0  0  0  0  0
    1.1746    0.2623   -3.1255 C   0  0  0  0  0  0
    1.5942    1.3608   -2.1362 C   0  0  0  0  0  0
    2.1137    0.7739   -0.9032 N   0  0  0  0  0  0
    1.3805    0.2496    0.1484 C   0  0  0  0  0  0
    2.2816   -0.2511    1.0813 C   0  0  0  0  0  0
    3.5735   -0.0314    0.6064 C   0  0  0  0  0  0
    3.4491    0.5948   -0.6196 C   0  0  0  0  0  0
    0.8013    0.6996   -4.0516 H   0  0  0  0  0  0
    0.3817   -0.3640   -2.7150 H   0  0  0  0  0  0
    2.0139   -0.3857   -3.3807 H   0  0  0  0  0  0
    2.3648    1.9964   -2.5747 H   0  0  0  0  0  0
    0.7523    2.0088   -1.8950 H   0  0  0  0  0  0
    2.0236   -0.7316    2.0135 H   0  0  0  0  0  0
    4.4945   -0.3072    1.0983 H   0  0  0  0  0  0
    4.2017    0.9243   -1.3210 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 46  1  0  0  0
 37 47  1  0  0  0
 38 42  1  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 41 42  2  0  0  0
 41 49  1  0  0  0
 42 50  1  0  0  0
M  END
> <s_m_entry_id>
8060

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34105.5607120978

> <r_psp_Prime_Solv_GB>
-5188.13419948677

> <r_psp_Prime_Coulomb>
-26454.2366128246

> <r_psp_Prime_vdW>
-4064.03962581666

> <r_psp_Prime_Covalent>
4423.35027313546

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.15040803454

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.097605083181

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.213178446629

> <r_psp_Prime_Bond_SGB>
49968.9550170644

> <r_psp_Prime_Angle_Covalent>
2224.92443198865

> <r_psp_Prime_Angle_SGB>
-21648.7641032056

> <r_psp_Prime_Torsion_Covalent>
1730.21266270018

> <r_psp_Prime_NB14_LJ>
4237.00617387983

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25592.5638959943

> <r_psp_Prime_NB14_SGB>
-15630.3525593948

> <r_psp_Prime_NBShort_LJ>
-7886.22774453789

> <r_psp_Prime_NBShort_Lipo>
-2176.15040803454

> <r_psp_Prime_NBShort_Elec>
-53065.3417461946

> <r_psp_Prime_NBShort_SGB>
18024.6639884874

> <r_psp_Prime_NBLong_LJ>
-414.818055158595

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.5412373757

> <r_psp_Prime_NBLong_SGB>
-1161.91067163233

> <r_psp_Prime_Self_SGB>
-34740.7258708059

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
984

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKG4zW0NIMl1bQ0gzXSlbY0hdW2NIXVtjSF0zKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
36.268197

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,970002-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1255

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.33953787192977

> <r_i_glide_ligand_efficiency>
-0.333581514877191

> <r_i_glide_ligand_efficiency_sa>
-0.975398265594263

> <r_i_glide_ligand_efficiency_ln>
-1.97672039143041

> <r_i_glide_gscore>
-8.33953787192977

> <r_i_glide_evdw>
-41.7321472167969

> <r_i_glide_ecoul>
0.0421041287481785

> <r_i_glide_energy>
-41.6900430880487

> <r_i_glide_einternal>
1.61198842525482

> <r_i_glide_emodel>
-61.6338000716938

> <i_i_glide_confnum>
23

> <i_i_glide_posenum>
10

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
970002

> <s_rge_R1_s_m_title>
970002

> <s_rge_R1_s_m_entry_id>
17013

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.534

> <s_rge_R1_s_m_smiles>
[*]c1cccn1CC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
418

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
534

> <r_rge_R1_r_sd_MW>
95.1424

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
4.93

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.1138

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CCn1cccc1

> <i_rge_R1_i_sd_canvasUID>
478

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CCn1cccc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
a92a7208295c508f925ec25a8d57fe00c604e4680783e2eb67944f53

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-35.7599058068809

> <r_psp_MMGBSA_dG_Bind_Coulomb>
5.64372609070415

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.43044539117909

> <r_psp_MMGBSA_dG_Bind_Hbond>
-2.27373675443232e-013

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.8122310428384

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
27.725039518702

> <r_psp_MMGBSA_dG_Bind_vdW>
-49.746885764529

> <r_psp_Lig_Strain_Energy>
6.80451842289429

> <r_psp_Lig_Strain_Coulomb>
0.601078448506726

> <r_psp_Lig_Strain_Covalent>
4.43064625929114

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0598434405803783

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.01230582561799

> <r_psp_Lig_Strain_vdW>
2.84494298129477

> <r_psp_Ligand_Energy>
25.4502344428684

> <r_psp_Ligand_Coulomb>
-0.96452497225529

> <r_psp_Ligand_Covalent>
28.5133019228753

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.81354465422628

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.307458642885

> <r_psp_Ligand_vdW>
9.02246078935968

> <r_psp_Complex_Energy>
-34105.5607120978

> <r_psp_Complex_Coulomb>
-26454.2366128246

> <r_psp_Complex_Covalent>
4423.35027313546

> <r_psp_Complex_Hbond>
-550.097605083181

> <r_psp_Complex_Lipo>
-2176.15040803454

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.13419948677

> <r_psp_Complex_vdW>
-4064.03962581666

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-42.5644242297203

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
5.04264764215623

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.7523876022533

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.7373453443224

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-52.5918287458285

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.43039623227523

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.14559434841285

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.47616931413192

> <r_i_glide_lipo>
-4.38466004301209

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.54551532274612

> <r_i_glide_erotb>
0.670929235356062

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1327

> <i_qp_#stars>
2

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   335.448

> <r_qp_dipole>
     6.963

> <r_qp_SASA>
   655.156

> <r_qp_FOSA>
   336.988

> <r_qp_FISA>
    38.639

> <r_qp_PISA>
   279.529

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1152.419

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0420730

> <r_qp_ACxDN^.5/SA>
   0.0053965

> <r_qp_glob>
   0.8113850

> <r_qp_QPpolrz>
    40.709

> <r_qp_QPlogPC16>
    11.616

> <r_qp_QPlogPoct>
    17.854

> <r_qp_QPlogPw>
     8.190

> <r_qp_QPlogPo/w>
     5.295

> <r_qp_QPlogS>
    -6.571

> <r_qp_CIQPlogS>
    -5.694

> <r_qp_QPlogHERG>
    -5.917

> <r_qp_QPPCaco>
  4260.749

> <r_qp_QPlogBB>
    -0.009

> <r_qp_QPPMDCK>
  2370.008

> <r_qp_QPlogKp>
    -0.959

> <r_qp_IP(eV)>
     8.167

> <r_qp_EA(eV)>
     0.476

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     1.032

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    50.404

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00989671040383837

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,970002
                    3D
 Structure written by MMmdl.
 50 53  0  0  1  0            999 V2000
   -3.0750    1.5802   -0.7878 C   0  0  0  0  0  0
   -2.0647    0.7057   -0.3721 C   0  0  0  0  0  0
   -0.7604    1.1525   -0.0196 C   0  0  0  0  0  0
   -0.4822    2.5282   -0.0990 C   0  0  0  0  0  0
   -1.4845    3.4029   -0.5146 C   0  0  0  0  0  0
   -2.7521    2.9356   -0.8501 C   0  0  0  0  0  0
    0.0129   -0.0011    0.3636 C   0  0  0  0  0  0
   -0.8252   -1.1127    0.2010 C   0  0  0  0  0  0
   -2.0612   -0.6584   -0.2102 N   0  0  0  0  0  0
   -0.5499   -2.5092    0.4705 C   0  0  0  0  0  0
   -1.3350   -3.3792   -0.1967 N   0  0  0  0  0  0
    0.3580   -2.8558    1.2267 O   0  0  0  0  0  0
   -1.2505   -4.8391   -0.1230 C   0  0  0  0  0  0
   -1.6474   -5.4550    1.2459 C   0  0  0  0  0  0
   -1.5904   -6.9951    1.2693 C   0  0  0  0  0  0
   -2.3662   -7.6257    0.1020 C   0  0  0  0  0  0
   -1.8755   -7.0831   -1.2499 C   0  0  0  0  0  0
   -1.9356   -5.5442   -1.3186 C   0  0  0  0  0  0
   -4.0623    1.2309   -1.0519 H   0  0  0  0  0  0
    0.4950    2.9089    0.1587 H   0  0  0  0  0  0
   -1.2753    4.4609   -0.5769 H   0  0  0  0  0  0
   -3.5050    3.6421   -1.1676 H   0  0  0  0  0  0
   -2.8349   -1.2875   -0.3682 H   0  0  0  0  0  0
   -2.0996   -3.0104   -0.7422 H   0  0  0  0  0  0
   -0.1915   -5.0824   -0.2435 H   0  0  0  0  0  0
   -1.0095   -5.0664    2.0407 H   0  0  0  0  0  0
   -2.6679   -5.1524    1.4854 H   0  0  0  0  0  0
   -0.5485   -7.3169    1.2255 H   0  0  0  0  0  0
   -1.9811   -7.3653    2.2179 H   0  0  0  0  0  0
   -2.2591   -8.7108    0.1279 H   0  0  0  0  0  0
   -3.4319   -7.4206    0.2157 H   0  0  0  0  0  0
   -0.8489   -7.4118   -1.4199 H   0  0  0  0  0  0
   -2.4680   -7.5129   -2.0585 H   0  0  0  0  0  0
   -2.9874   -5.2539   -1.3426 H   0  0  0  0  0  0
   -1.4931   -5.2084   -2.2578 H   0  0  0  0  0  0
    1.4716    0.0518    0.8025 C   0  0  0  0  0  0
    2.4658    0.0904   -0.3795 C   0  0  0  0  0  0
    2.3240   -1.0706   -1.2523 N   0  0  0  0  0  0
    2.8224   -2.3312   -1.0143 C   0  0  0  0  0  0
    2.4259   -3.1757   -2.0396 C   0  0  0  0  0  0
    1.6542   -2.4193   -2.9239 C   0  0  0  0  0  0
    1.5955   -1.1296   -2.4188 C   0  0  0  0  0  0
    1.6351    0.9339    1.4227 H   0  0  0  0  0  0
    1.7308   -0.7810    1.4547 H   0  0  0  0  0  0
    2.3279    0.9936   -0.9760 H   0  0  0  0  0  0
    3.4931    0.1149   -0.0135 H   0  0  0  0  0  0
    3.4098   -2.5227   -0.1284 H   0  0  0  0  0  0
    2.6607   -4.2258   -2.1311 H   0  0  0  0  0  0
    1.1819   -2.7757   -3.8273 H   0  0  0  0  0  0
    1.0900   -0.2487   -2.7863 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 45  1  0  0  0
 37 46  1  0  0  0
 38 42  1  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 41 42  2  0  0  0
 41 49  1  0  0  0
 42 50  1  0  0  0
M  END
> <s_m_entry_id>
8001

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34121.1982047469

> <r_psp_Prime_Solv_GB>
-5184.36285342287

> <r_psp_Prime_Coulomb>
-26469.6976442873

> <r_psp_Prime_vdW>
-4063.66208043094

> <r_psp_Prime_Covalent>
4419.27270678756

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.35832935514

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.137403911221

> <r_psp_Prime_Packing>
-55.8447085665993

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.765108452837

> <r_psp_Prime_Bond_SGB>
49964.5769986701

> <r_psp_Prime_Angle_Covalent>
2225.11534150921

> <r_psp_Prime_Angle_SGB>
-21648.5327562442

> <r_psp_Prime_Torsion_Covalent>
1726.39225682551

> <r_psp_Prime_NB14_LJ>
4237.7088020174

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25557.5547134223

> <r_psp_Prime_NB14_SGB>
-15616.7770222894

> <r_psp_Prime_NBShort_LJ>
-7886.40885027777

> <r_psp_Prime_NBShort_Lipo>
-2176.35832935514

> <r_psp_Prime_NBShort_Elec>
-53046.0809489563

> <r_psp_Prime_NBShort_SGB>
18013.5232024837

> <r_psp_Prime_NBLong_LJ>
-414.962032170571

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.82859124668

> <r_psp_Prime_NBLong_SGB>
-1158.49707317447

> <r_psp_Prime_Self_SGB>
-34738.6562028686

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
925

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1uMVtDSDJdW0NIMl1jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
31.210764

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,970002-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1254

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.78059730714611

> <r_i_glide_ligand_efficiency>
-0.351223892285844

> <r_i_glide_ligand_efficiency_sa>
-1.02698489002606

> <r_i_glide_ligand_efficiency_ln>
-2.08126469506137

> <r_i_glide_gscore>
-8.78059730714611

> <r_i_glide_evdw>
-44.387882232666

> <r_i_glide_ecoul>
-1.16027283668518

> <r_i_glide_energy>
-45.5481550693512

> <r_i_glide_einternal>
2.92387175559998

> <r_i_glide_emodel>
-66.8996749244397

> <i_i_glide_confnum>
17

> <i_i_glide_posenum>
394

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
970002

> <s_rge_R1_s_m_title>
970002

> <s_rge_R1_s_m_entry_id>
17012

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.534

> <s_rge_R1_s_m_smiles>
[*]CCn1cccc1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
418

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
534

> <r_rge_R1_r_sd_MW>
95.1424

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
4.93

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.1138

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CCn1cccc1

> <i_rge_R1_i_sd_canvasUID>
478

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CCn1cccc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
452af77bf72b0764339e88b6ab144ef948f42393c2373198bd5d0d9c

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-42.2701996929536

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-2.98548986321111

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.33167779497489

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0397988280404888

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.2509859433812

> <r_psp_MMGBSA_dG_Bind_Packing>
-6.61393904124452e-005

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
32.1563381336164

> <r_psp_MMGBSA_dG_Bind_vdW>
-50.4818748474299

> <r_psp_Lig_Strain_Energy>
7.84307477337751

> <r_psp_Lig_Strain_Coulomb>
1.87601562668331

> <r_psp_Lig_Strain_Covalent>
3.33187866308698

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0231892230025961

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.843913637451934

> <r_psp_Lig_Strain_vdW>
3.50228334406176

> <r_psp_Ligand_Energy>
16.3230356798525

> <r_psp_Ligand_Coulomb>
-7.79634048112636

> <r_psp_Ligand_Covalent>
25.5345031711726

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.58271107427694

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.96741119389335

> <r_psp_Ligand_vdW>
10.1349952579765

> <r_psp_Complex_Energy>
-34121.1982047469

> <r_psp_Complex_Coulomb>
-26469.6976442873

> <r_psp_Complex_Covalent>
4419.27270678756

> <r_psp_Complex_Hbond>
-550.137403911221

> <r_psp_Complex_Lipo>
-2176.35832935514

> <r_psp_Complex_Packing>
-55.8447085665993

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5184.36285342287

> <r_psp_Complex_vdW>
-4063.66208043094

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.1132744662827

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.86150548993464

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0397988280402615

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.2277967203736

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-6.61393904621832e-005

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
33.0002517710709

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-53.9841581914961

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.69080798771814

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.53621198157722

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.0193040628955

> <r_i_glide_lipo>
-5.12461982733807

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.26893629570605

> <r_i_glide_erotb>
1.00639385303409

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
593

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   335.448

> <r_qp_dipole>
     5.281

> <r_qp_SASA>
   608.110

> <r_qp_FOSA>
   282.786

> <r_qp_FISA>
    39.958

> <r_qp_PISA>
   285.366

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1118.275

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0249436

> <r_qp_ACxDN^.5/SA>
   0.0069768

> <r_qp_glob>
   0.8568051

> <r_qp_QPpolrz>
    38.114

> <r_qp_QPlogPC16>
    11.383

> <r_qp_QPlogPoct>
    17.089

> <r_qp_QPlogPw>
     8.177

> <r_qp_QPlogPo/w>
     4.897

> <r_qp_QPlogS>
    -5.250

> <r_qp_CIQPlogS>
    -5.513

> <r_qp_QPlogHERG>
    -5.210

> <r_qp_QPPCaco>
  4139.801

> <r_qp_QPlogBB>
    -0.101

> <r_qp_QPPMDCK>
  2297.375

> <r_qp_QPlogKp>
    -0.771

> <r_qp_IP(eV)>
     8.493

> <r_qp_EA(eV)>
     0.497

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.782

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    47.579

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.319691790107247

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,972576
                    3D
 Structure written by MMmdl.
 54 57  0  0  1  0            999 V2000
   -3.7301   -1.5691    0.2177 C   0  0  0  0  0  0
   -2.5991   -0.7455    0.1989 C   0  0  0  0  0  0
   -1.2717   -1.2581    0.2585 C   0  0  0  0  0  0
   -1.1039   -2.6538    0.3271 C   0  0  0  0  0  0
   -2.2271   -3.4781    0.3477 C   0  0  0  0  0  0
   -3.5108   -2.9439    0.2957 C   0  0  0  0  0  0
   -0.3663   -0.1316    0.2248 C   0  0  0  0  0  0
   -1.1637    1.0188    0.1403 C   0  0  0  0  0  0
   -2.4841    0.6206    0.1165 N   0  0  0  0  0  0
   -0.7528    2.4045    0.0070 C   0  0  0  0  0  0
   -1.7097    3.3136    0.2850 N   0  0  0  0  0  0
    0.3957    2.7058   -0.3215 O   0  0  0  0  0  0
   -1.5575    4.7680    0.2089 C   0  0  0  0  0  0
   -1.3949    5.3352   -1.2272 C   0  0  0  0  0  0
   -1.2935    6.8725   -1.2777 C   0  0  0  0  0  0
   -2.4322    7.5581   -0.5061 C   0  0  0  0  0  0
   -2.4930    7.0642    0.9479 C   0  0  0  0  0  0
   -2.6194    5.5305    1.0378 C   0  0  0  0  0  0
   -4.7319   -1.1677    0.1721 H   0  0  0  0  0  0
   -0.1183   -3.0916    0.3632 H   0  0  0  0  0  0
   -2.0996   -4.5493    0.4037 H   0  0  0  0  0  0
   -4.3592   -3.6124    0.3128 H   0  0  0  0  0  0
   -3.2398    1.2856    0.0404 H   0  0  0  0  0  0
   -2.6390    2.9801    0.4930 H   0  0  0  0  0  0
   -0.6145    4.9999    0.7109 H   0  0  0  0  0  0
   -0.5158    4.9070   -1.7105 H   0  0  0  0  0  0
   -2.2590    5.0367   -1.8230 H   0  0  0  0  0  0
   -0.3354    7.1836   -0.8582 H   0  0  0  0  0  0
   -1.2924    7.2096   -2.3150 H   0  0  0  0  0  0
   -2.2966    8.6401   -0.5259 H   0  0  0  0  0  0
   -3.3837    7.3598   -1.0021 H   0  0  0  0  0  0
   -1.5929    7.3836    1.4755 H   0  0  0  0  0  0
   -3.3299    7.5355    1.4650 H   0  0  0  0  0  0
   -3.6120    5.2573    0.6757 H   0  0  0  0  0  0
   -2.5694    5.2269    2.0846 H   0  0  0  0  0  0
    1.5104    0.8774    2.4825 C   0  0  0  0  0  0
    1.7874   -0.2964    1.5138 C   0  0  0  0  0  0
    1.5419   -1.6323    2.2602 C   0  0  0  0  0  0
    3.2376   -0.2325    0.9997 C   0  0  0  0  0  0
    3.2138   -0.9507   -0.3435 C   0  0  0  0  0  0
    1.7643   -0.8034   -0.8121 C   0  0  0  0  0  0
    1.0080   -0.1791    0.2714 N   0  0  0  0  0  0
    2.1396    0.8220    3.3717 H   0  0  0  0  0  0
    0.4709    0.8847    2.8130 H   0  0  0  0  0  0
    1.6950    1.8430    2.0099 H   0  0  0  0  0  0
    2.1665   -1.7139    3.1507 H   0  0  0  0  0  0
    1.7587   -2.4964    1.6317 H   0  0  0  0  0  0
    0.5043   -1.7248    2.5824 H   0  0  0  0  0  0
    3.5340    0.8067    0.8414 H   0  0  0  0  0  0
    3.9655   -0.6282    1.7095 H   0  0  0  0  0  0
    3.9224   -0.5064   -1.0433 H   0  0  0  0  0  0
    3.4694   -2.0029   -0.2114 H   0  0  0  0  0  0
    1.7023   -0.2083   -1.7240 H   0  0  0  0  0  0
    1.3614   -1.7924   -1.0337 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 38 46  1  0  0  0
 38 47  1  0  0  0
 38 48  1  0  0  0
 39 40  1  0  0  0
 39 49  1  0  0  0
 39 50  1  0  0  0
 40 41  1  0  0  0
 40 51  1  0  0  0
 40 52  1  0  0  0
 41 42  1  0  0  0
 41 53  1  0  0  0
 41 54  1  0  0  0
M  END
> <s_m_entry_id>
7813

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34127.6281293296

> <r_psp_Prime_Solv_GB>
-5189.35822346957

> <r_psp_Prime_Coulomb>
-26491.3106232529

> <r_psp_Prime_vdW>
-4048.68745162842

> <r_psp_Prime_Covalent>
4427.3930432084

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.30788372234

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.104456477185

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
470.409663511364

> <r_psp_Prime_Bond_SGB>
49968.7419229467

> <r_psp_Prime_Angle_Covalent>
2233.06823618383

> <r_psp_Prime_Angle_SGB>
-21658.3181993243

> <r_psp_Prime_Torsion_Covalent>
1723.91514351321

> <r_psp_Prime_NB14_LJ>
4241.19364314157

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25531.2260348593

> <r_psp_Prime_NB14_SGB>
-15612.9915157912

> <r_psp_Prime_NBShort_LJ>
-7875.03941070062

> <r_psp_Prime_NBShort_Lipo>
-2179.30788372234

> <r_psp_Prime_NBShort_Elec>
-53040.8786191459

> <r_psp_Prime_NBShort_SGB>
18016.3872701576

> <r_psp_Prime_NBLong_LJ>
-414.841684069371

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.34196103374

> <r_psp_Prime_NBLong_SGB>
-1164.37932216127

> <r_psp_Prime_Self_SGB>
-34738.7983792972

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
737

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11DMShbQ0gzXSlbQ0gyXVtDSDJdW0NIMl1OMWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0286

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0286

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.213102

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,972576-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1260

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.75296681867208

> <r_i_glide_ligand_efficiency>
-0.350118672746883

> <r_i_glide_ligand_efficiency_sa>
-1.02375320849299

> <r_i_glide_ligand_efficiency_ln>
-2.07471544127411

> <r_i_glide_gscore>
-8.75296681867208

> <r_i_glide_evdw>
-42.703929901123

> <r_i_glide_ecoul>
-0.89349228143692

> <r_i_glide_energy>
-43.59742218256

> <r_i_glide_einternal>
5.27452707290649

> <r_i_glide_emodel>
-62.1659151223173

> <i_i_glide_confnum>
34

> <i_i_glide_posenum>
20

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
972576

> <s_rge_R1_s_m_title>
972576

> <s_rge_R1_s_m_entry_id>
17017

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.536

> <s_rge_R1_s_m_smiles>
[*]N1CCCC1(C)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
420

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
536

> <r_rge_R1_r_sd_MW>
99.1741

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
12.03

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.8277

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC1(C)CCCN1

> <i_rge_R1_i_sd_canvasUID>
480

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC1(C)CCCN1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
fb3b35db413770553b29031f3d49c193db9ace14fd07bf4594410ba5

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-23.3004398351986

> <r_psp_MMGBSA_dG_Bind_Coulomb>
4.97070103917213

> <r_psp_MMGBSA_dG_Bind_Covalent>
11.3718298514204

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00685139400445678

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.0824260135582

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
21.3027028791403

> <r_psp_MMGBSA_dG_Bind_vdW>
-35.8563961972618

> <r_psp_Lig_Strain_Energy>
28.3982680226614

> <r_psp_Lig_Strain_Coulomb>
8.69770670230798

> <r_psp_Lig_Strain_Covalent>
11.3720307195327

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
1.7018748413691

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-3.25104098082824

> <r_psp_Lig_Strain_vdW>
9.87769674027982

> <r_psp_Ligand_Energy>
-9.07664876057014

> <r_psp_Ligand_Coulomb>
-37.3655103490477

> <r_psp_Ligand_Covalent>
25.6146875355718

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-3.70082537130501

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-4.10914598611853

> <r_psp_Ligand_vdW>
10.4841454103293

> <r_psp_Complex_Energy>
-34127.6281293296

> <r_psp_Complex_Coulomb>
-26491.3106232529

> <r_psp_Complex_Covalent>
4427.3930432084

> <r_psp_Complex_Hbond>
-550.104456477185

> <r_psp_Complex_Lipo>
-2179.30788372234

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.35822346957

> <r_psp_Complex_vdW>
-4048.68745162842

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-51.6987078578095

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.72700566317872

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00685139400422941

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.7843008549225

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
24.5537438599704

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-45.7340929375459

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-0.932017593407945

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.39802639011192

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-5.52290249877799

> <r_i_glide_lipo>
-5.01526039311281

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.12536501323593

> <r_i_glide_erotb>
0.656878924948355

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
623

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
2

> <r_qp_mol_MW>
   339.480

> <r_qp_dipole>
     5.512

> <r_qp_SASA>
   648.502

> <r_qp_FOSA>
   455.584

> <r_qp_FISA>
    38.131

> <r_qp_PISA>
   154.787

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1163.742

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0261104

> <r_qp_ACxDN^.5/SA>
   0.0076326

> <r_qp_glob>
   0.8250711

> <r_qp_QPpolrz>
    40.613

> <r_qp_QPlogPC16>
    10.839

> <r_qp_QPlogPoct>
    18.027

> <r_qp_QPlogPw>
     8.528

> <r_qp_QPlogPo/w>
     4.312

> <r_qp_QPlogS>
    -5.088

> <r_qp_CIQPlogS>
    -4.107

> <r_qp_QPlogHERG>
    -5.827

> <r_qp_QPPCaco>
  1074.487

> <r_qp_QPlogBB>
     0.468

> <r_qp_QPPMDCK>
   591.500

> <r_qp_QPlogKp>
    -3.548

> <r_qp_IP(eV)>
     8.091

> <r_qp_EA(eV)>
     0.382

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.937

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    49.508

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000785001008936792

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,1011894
                    3D
 Structure written by MMmdl.
 54 57  0  0  1  0            999 V2000
   -3.2139   -1.5765   -0.2260 C   0  0  0  0  0  0
   -2.0811   -0.7679   -0.0828 C   0  0  0  0  0  0
   -0.7568   -1.2752   -0.2121 C   0  0  0  0  0  0
   -0.5888   -2.6434   -0.4911 C   0  0  0  0  0  0
   -1.7152   -3.4505   -0.6396 C   0  0  0  0  0  0
   -2.9977   -2.9251   -0.5094 C   0  0  0  0  0  0
    0.1468   -0.1764    0.0150 C   0  0  0  0  0  0
   -0.6408    0.9720    0.2006 C   0  0  0  0  0  0
   -1.9590    0.5732    0.1988 N   0  0  0  0  0  0
   -0.2762    2.3353    0.5049 C   0  0  0  0  0  0
    0.8949    2.7260   -0.0278 N   0  0  0  0  0  0
   -1.0153    3.0711    1.1622 O   0  0  0  0  0  0
    1.5233    4.0366    0.1357 C   0  0  0  0  0  0
    2.0188    4.3473    1.5736 C   0  0  0  0  0  0
    2.7303    5.7086    1.7010 C   0  0  0  0  0  0
    3.8429    5.8848    0.6554 C   0  0  0  0  0  0
    3.3039    5.6817   -0.7696 C   0  0  0  0  0  0
    2.6004    4.3206   -0.9392 C   0  0  0  0  0  0
   -4.2147   -1.1833   -0.1237 H   0  0  0  0  0  0
    0.3993   -3.0687   -0.5895 H   0  0  0  0  0  0
   -1.5914   -4.5017   -0.8561 H   0  0  0  0  0  0
   -3.8480   -3.5805   -0.6284 H   0  0  0  0  0  0
   -2.7103    1.2278    0.3630 H   0  0  0  0  0  0
    1.4575    2.0238   -0.4859 H   0  0  0  0  0  0
    0.7432    4.7752   -0.0658 H   0  0  0  0  0  0
    1.1885    4.3130    2.2800 H   0  0  0  0  0  0
    2.7225    3.5709    1.8782 H   0  0  0  0  0  0
    1.9980    6.5091    1.5865 H   0  0  0  0  0  0
    3.1433    5.8182    2.7046 H   0  0  0  0  0  0
    4.2858    6.8773    0.7475 H   0  0  0  0  0  0
    4.6459    5.1721    0.8500 H   0  0  0  0  0  0
    2.6022    6.4825   -1.0078 H   0  0  0  0  0  0
    4.1182    5.7695   -1.4899 H   0  0  0  0  0  0
    3.3644    3.5430   -0.8848 H   0  0  0  0  0  0
    2.1618    4.2635   -1.9366 H   0  0  0  0  0  0
    2.1708   -0.2319   -1.2704 C   0  0  0  0  0  0
    1.5156   -0.3667    0.0304 N   0  0  0  0  0  0
    2.3317    0.0433    1.1905 C   0  0  0  0  0  0
    1.6863   -0.2526    2.5724 C   0  0  0  0  0  0
    2.7301   -0.9963    3.4150 C   0  0  0  0  0  0
    4.0655   -0.6786    2.7519 C   0  0  0  0  0  0
    3.7190   -0.6337    1.2654 C   0  0  0  0  0  0
    1.7360   -0.9036   -2.0117 H   0  0  0  0  0  0
    3.2158   -0.5323   -1.2122 H   0  0  0  0  0  0
    2.1981    0.8053   -1.6057 H   0  0  0  0  0  0
    2.5089    1.1168    1.1340 H   0  0  0  0  0  0
    1.4167    0.6878    3.0555 H   0  0  0  0  0  0
    0.7712   -0.8433    2.5108 H   0  0  0  0  0  0
    2.7075   -0.6976    4.4636 H   0  0  0  0  0  0
    2.5432   -2.0709    3.3764 H   0  0  0  0  0  0
    4.4329    0.2934    3.0859 H   0  0  0  0  0  0
    4.8311   -1.4212    2.9795 H   0  0  0  0  0  0
    3.6882   -1.6463    0.8576 H   0  0  0  0  0  0
    4.4744   -0.0771    0.7092 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 38 42  1  0  0  0
 38 39  1  0  0  0
 38 46  1  0  0  0
 39 40  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
 41 42  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
 42 53  1  0  0  0
 42 54  1  0  0  0
M  END
> <s_m_entry_id>
7735

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34100.8597729036

> <r_psp_Prime_Solv_GB>
-5186.59535094128

> <r_psp_Prime_Coulomb>
-26471.3271893377

> <r_psp_Prime_vdW>
-4049.73425325896

> <r_psp_Prime_Covalent>
4431.56363280052

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.3922279232

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.121850255442

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.444156489832

> <r_psp_Prime_Bond_SGB>
49966.4807877799

> <r_psp_Prime_Angle_Covalent>
2225.14723635941

> <r_psp_Prime_Angle_SGB>
-21650.566864404

> <r_psp_Prime_Torsion_Covalent>
1738.97223995128

> <r_psp_Prime_NB14_LJ>
4242.21118408835

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25561.1074033394

> <r_psp_Prime_NB14_SGB>
-15621.5407214243

> <r_psp_Prime_NBShort_LJ>
-7877.24332745781

> <r_psp_Prime_NBShort_Lipo>
-2178.3922279232

> <r_psp_Prime_NBShort_Elec>
-53050.9554981977

> <r_psp_Prime_NBShort_SGB>
18019.7107522179

> <r_psp_Prime_NBLong_LJ>
-414.702109889506

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.52090552061

> <r_psp_Prime_NBLong_SGB>
-1162.08412847274

> <r_psp_Prime_Self_SGB>
-34738.5951766381

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
659

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIMl0xW0NIMl1bQ0gyXVtDSDJdW0NIXTFOKFtDSDNdKWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0113

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0113

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
44.568623

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,1011894-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1264

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-7.85705780553183

> <r_i_glide_ligand_efficiency>
-0.314282312221273

> <r_i_glide_ligand_efficiency_sa>
-0.918967054755543

> <r_i_glide_ligand_efficiency_ln>
-1.86235815693326

> <r_i_glide_gscore>
-7.85705780553183

> <r_i_glide_evdw>
-38.6867752075195

> <r_i_glide_ecoul>
-0.717703640460968

> <r_i_glide_energy>
-39.4044788479805

> <r_i_glide_einternal>
9.77280139923096

> <r_i_glide_emodel>
-46.3737820122238

> <i_i_glide_confnum>
297

> <i_i_glide_posenum>
303

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
1011894

> <s_rge_R1_s_m_title>
1011894

> <s_rge_R1_s_m_entry_id>
17021

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.539

> <s_rge_R1_s_m_smiles>
[*]N(C)C1CCCC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
423

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
539

> <r_rge_R1_r_sd_MW>
99.1741

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
12.03

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.1863

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CNC1CCCC1

> <i_rge_R1_i_sd_canvasUID>
483

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CNC1CCCC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
6466e81f4862d343a5c5773f2a7282031933c999be153e2a4988f783

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-34.9404267400387

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-1.72878507595669

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.76401494123456

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0242451722606347

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.3098425067215

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
26.3417599737695

> <r_psp_MMGBSA_dG_Bind_vdW>
-38.9833289000194

> <r_psp_Lig_Strain_Energy>
11.1313992408857

> <r_psp_Lig_Strain_Coulomb>
2.20461824567097

> <r_psp_Lig_Strain_Covalent>
4.7642158093502

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.16787688460242

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.768171086609698

> <r_psp_Lig_Strain_vdW>
4.76285938787176

> <r_psp_Ligand_Energy>
29.3316945702714

> <r_psp_Ligand_Coulomb>
-10.6825903187041

> <r_psp_Ligand_Covalent>
36.3930920378803

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.55775307899405

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-6.38533055245908

> <r_psp_Ligand_vdW>
12.5642764825484

> <r_psp_Complex_Energy>
-34100.8597729036

> <r_psp_Complex_Coulomb>
-26471.3271893377

> <r_psp_Complex_Covalent>
4431.56363280052

> <r_psp_Complex_Hbond>
-550.121850255442

> <r_psp_Complex_Lipo>
-2178.3922279232

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5186.59535094128

> <r_psp_Complex_vdW>
-4049.73425325896

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-46.0718259808782

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.93340332166918

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.00020086811400688

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0242451722604073

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.4777193913192

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
27.1099310603813

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-43.7461882878956

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.39761706960155

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.09642560440232

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.28192821748439

> <r_i_glide_lipo>
-4.61067019867279

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.02549195659936

> <r_i_glide_erotb>
0.821098656185444

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1995

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   339.480

> <r_qp_dipole>
     3.659

> <r_qp_SASA>
   632.530

> <r_qp_FOSA>
   414.146

> <r_qp_FISA>
    57.481

> <r_qp_PISA>
   160.903

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1153.337

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0116078

> <r_qp_ACxDN^.5/SA>
   0.0078253

> <r_qp_glob>
   0.8408552

> <r_qp_QPpolrz>
    38.971

> <r_qp_QPlogPC16>
    10.930

> <r_qp_QPlogPoct>
    17.349

> <r_qp_QPlogPw>
     8.221

> <r_qp_QPlogPo/w>
     4.126

> <r_qp_QPlogS>
    -4.479

> <r_qp_CIQPlogS>
    -4.042

> <r_qp_QPlogHERG>
    -5.601

> <r_qp_QPPCaco>
   704.218

> <r_qp_QPlogBB>
     0.179

> <r_qp_QPPMDCK>
   374.644

> <r_qp_QPlogKp>
    -3.691

> <r_qp_IP(eV)>
     8.194

> <r_qp_EA(eV)>
     0.404

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.830

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    47.858

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
11

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00229523373537816

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,1011894
                    3D
 Structure written by MMmdl.
 55 58  0  0  1  0            999 V2000
   -3.3342    1.7108   -0.0111 C   0  0  0  0  0  0
   -2.2835    0.7865   -0.0239 C   0  0  0  0  0  0
   -0.9163    1.1803   -0.0729 C   0  0  0  0  0  0
   -0.6179    2.5534   -0.1124 C   0  0  0  0  0  0
   -1.6613    3.4774   -0.1032 C   0  0  0  0  0  0
   -2.9888    3.0616   -0.0531 C   0  0  0  0  0  0
   -0.1131   -0.0161   -0.0634 C   0  0  0  0  0  0
   -1.0059   -1.0949   -0.0370 C   0  0  0  0  0  0
   -2.2879   -0.5873    0.0090 N   0  0  0  0  0  0
   -0.7090   -2.5113    0.0371 C   0  0  0  0  0  0
   -1.7193   -3.3260   -0.3297 N   0  0  0  0  0  0
    0.3982   -2.9168    0.3946 O   0  0  0  0  0  0
   -1.6807   -4.7901   -0.3348 C   0  0  0  0  0  0
   -1.6352   -5.4491    1.0701 C   0  0  0  0  0  0
   -1.6502   -6.9903    1.0325 C   0  0  0  0  0  0
   -2.7911   -7.5437    0.1636 C   0  0  0  0  0  0
   -2.7412   -6.9609   -1.2577 C   0  0  0  0  0  0
   -2.7537   -5.4197   -1.2562 C   0  0  0  0  0  0
   -4.3688    1.4027    0.0282 H   0  0  0  0  0  0
    0.4057    2.8962   -0.1495 H   0  0  0  0  0  0
   -1.4369    4.5338   -0.1347 H   0  0  0  0  0  0
   -3.7720    3.8058   -0.0467 H   0  0  0  0  0  0
   -3.0981   -1.1876    0.0603 H   0  0  0  0  0  0
   -2.6110   -2.9115   -0.5565 H   0  0  0  0  0  0
   -0.7335   -5.0658   -0.8061 H   0  0  0  0  0  0
   -0.7535   -5.1172    1.6200 H   0  0  0  0  0  0
   -2.5047   -5.1197    1.6408 H   0  0  0  0  0  0
   -0.6953   -7.3504    0.6463 H   0  0  0  0  0  0
   -1.7325   -7.3838    2.0462 H   0  0  0  0  0  0
   -2.7317   -8.6319    0.1206 H   0  0  0  0  0  0
   -3.7518   -7.3080    0.6243 H   0  0  0  0  0  0
   -1.8398   -7.3140   -1.7615 H   0  0  0  0  0  0
   -3.5811   -7.3378   -1.8428 H   0  0  0  0  0  0
   -3.7405   -5.0949   -0.9218 H   0  0  0  0  0  0
   -2.6322   -5.0587   -2.2786 H   0  0  0  0  0  0
    1.4035   -0.0403   -0.1018 C   0  0  0  0  0  0
    1.9079   -0.0909    1.3481 N   0  3  0  0  0  0
    3.4351   -0.1803    1.4940 C   0  0  0  0  0  0
    4.0180    0.0284    2.8930 C   0  0  0  0  0  0
    5.4836   -0.4069    2.7714 C   0  0  0  0  0  0
    5.5443   -1.3998    1.5978 C   0  0  0  0  0  0
    4.1326   -1.4513    0.9951 C   0  0  0  0  0  0
    1.8176   -0.9258   -0.5847 H   0  0  0  0  0  0
    1.8526    0.8511   -0.5417 H   0  0  0  0  0  0
    3.7918    0.6486    0.8777 H   0  0  0  0  0  0
    3.9206    1.0578    3.2412 H   0  0  0  0  0  0
    3.5111   -0.6190    3.6112 H   0  0  0  0  0  0
    6.1146    0.4577    2.5593 H   0  0  0  0  0  0
    5.8481   -0.8494    3.6995 H   0  0  0  0  0  0
    6.2657   -1.0589    0.8533 H   0  0  0  0  0  0
    5.8675   -2.3890    1.9254 H   0  0  0  0  0  0
    3.6151   -2.3333    1.3774 H   0  0  0  0  0  0
    4.1527   -1.5219   -0.0933 H   0  0  0  0  0  0
    1.5861    0.7346    1.8331 H   0  0  0  0  0  0
    1.4967   -0.8904    1.8090 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 54  1  0  0  0
 37 55  1  0  0  0
 38 42  1  0  0  0
 38 39  1  0  0  0
 38 45  1  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
M  CHG  1  37   1
M  END
> <s_m_entry_id>
7719

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34103.2494846763

> <r_psp_Prime_Solv_GB>
-5287.64599839875

> <r_psp_Prime_Coulomb>
-26383.7013260695

> <r_psp_Prime_vdW>
-4043.24399008767

> <r_psp_Prime_Covalent>
4444.72184197123

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2186.93625224419

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.191225859891

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.883989582149

> <r_psp_Prime_Bond_SGB>
49953.87630305

> <r_psp_Prime_Angle_Covalent>
2234.46575159157

> <r_psp_Prime_Angle_SGB>
-21644.0044702202

> <r_psp_Prime_Torsion_Covalent>
1742.37210079751

> <r_psp_Prime_NB14_LJ>
4237.94543853151

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25576.2749224709

> <r_psp_Prime_NB14_SGB>
-15621.6776159823

> <r_psp_Prime_NBShort_LJ>
-7865.79299686393

> <r_psp_Prime_NBShort_Lipo>
-2186.93625224419

> <r_psp_Prime_NBShort_Elec>
-53030.6433163688

> <r_psp_Prime_NBShort_SGB>
17983.359776995

> <r_psp_Prime_NBLong_LJ>
-415.396431755259

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1070.6670678284

> <r_psp_Prime_NBLong_SGB>
-1231.01554196985

> <r_psp_Prime_Self_SGB>
-34728.1844502714

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
643

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIMl0xW0NIMl1bQ0gyXVtDSDJdW0NIXTFbTkhdW0NIMl1jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0013

> <r_epik_Ionization_Penalty_Charging>
  0.0013

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.00132810092561143

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
48.618798

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,1011894-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1263

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-7.51719356696808

> <r_i_glide_ligand_efficiency>
-0.300687742678723

> <r_i_glide_ligand_efficiency_sa>
-0.87921629231241

> <r_i_glide_ligand_efficiency_ln>
-1.78180014748429

> <r_i_glide_gscore>
-7.51719356696808

> <r_i_glide_evdw>
-30.8500957489014

> <r_i_glide_ecoul>
0.136614814400673

> <r_i_glide_energy>
-30.7134809345007

> <r_i_glide_einternal>
4.33624887466431

> <r_i_glide_emodel>
-30.8235606175736

> <i_i_glide_confnum>
442

> <i_i_glide_posenum>
272

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
1011894

> <s_rge_R1_s_m_title>
1011894

> <s_rge_R1_s_m_entry_id>
17020

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.539

> <s_rge_R1_s_m_smiles>
[*]CNC1CCCC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
423

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
539

> <r_rge_R1_r_sd_MW>
99.1741

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
12.03

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.1863

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CNC1CCCC1

> <i_rge_R1_i_sd_canvasUID>
483

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CNC1CCCC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
23594ce58557d1a9cce625a27ad26964849dc625c39ebf34e175c94a

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-38.5779447882596

> <r_psp_MMGBSA_dG_Bind_Coulomb>
68.5608569533106

> <r_psp_MMGBSA_dG_Bind_Covalent>
17.0474664568828

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0936207767102815

> <r_psp_MMGBSA_dG_Bind_Lipo>
-32.0653920242275

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-64.4042405919954

> <r_psp_MMGBSA_dG_Bind_vdW>
-27.6230148054315

> <r_psp_Lig_Strain_Energy>
25.2672614751438

> <r_psp_Lig_Strain_Coulomb>
2.34996428270888

> <r_psp_Lig_Strain_Covalent>
17.0476673249971

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.137136575472271

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.225094230272774

> <r_psp_Lig_Strain_vdW>
6.23186067318277

> <r_psp_Ligand_Energy>
30.579500845712

> <r_psp_Ligand_Coulomb>
6.65363092017561

> <r_psp_Ligand_Covalent>
37.2678496929395

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-4.34622788248396

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-16.689977444166

> <r_psp_Ligand_vdW>
7.6942255592469

> <r_psp_Complex_Energy>
-34103.2494846763

> <r_psp_Complex_Coulomb>
-26383.7013260695

> <r_psp_Complex_Covalent>
4444.72184197123

> <r_psp_Complex_Hbond>
-550.191225859891

> <r_psp_Complex_Lipo>
-2186.93625224419

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5287.64599839875

> <r_psp_Complex_vdW>
-4043.24399008767

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-63.8452062633514

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
66.2108926705623

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.00020086811400688

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0936207767100541

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-31.9282554487504

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-64.179146361721

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-33.8548754786184

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.54311779153039

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.31467668729558

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.14412900253228

> <r_i_glide_lipo>
-4.99527051467481

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.88861070257611

> <r_i_glide_erotb>
0.980153526610582

> <r_i_glide_esite>
-0.091453311042778

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2253

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   339.480

> <r_qp_dipole>
     6.681

> <r_qp_SASA>
   688.394

> <r_qp_FOSA>
   461.155

> <r_qp_FISA>
    50.735

> <r_qp_PISA>
   176.504

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1202.790

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0371053

> <r_qp_ACxDN^.5/SA>
   0.0100643

> <r_qp_glob>
   0.7945499

> <r_qp_QPpolrz>
    40.457

> <r_qp_QPlogPC16>
    11.709

> <r_qp_QPlogPoct>
    19.731

> <r_qp_QPlogPw>
    10.153

> <r_qp_QPlogPo/w>
     4.069

> <r_qp_QPlogS>
    -4.936

> <r_qp_CIQPlogS>
    -3.747

> <r_qp_QPlogHERG>
    -6.424

> <r_qp_QPPCaco>
   815.983

> <r_qp_QPlogBB>
     0.125

> <r_qp_QPPMDCK>
   439.306

> <r_qp_QPlogKp>
    -3.415

> <r_qp_IP(eV)>
     8.378

> <r_qp_EA(eV)>
     0.424

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.709

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    62.394

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
11

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0015132010959712

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,1012211
                    3D
 Structure written by MMmdl.
 57 59  0  0  1  0            999 V2000
   -3.2601    1.8746   -1.0205 C   0  0  0  0  0  0
   -2.2336    0.9580   -0.7675 C   0  0  0  0  0  0
   -0.8939    1.3581   -0.4857 C   0  0  0  0  0  0
   -0.6052    2.7363   -0.4770 C   0  0  0  0  0  0
   -1.6250    3.6517   -0.7288 C   0  0  0  0  0  0
   -2.9230    3.2268   -0.9928 C   0  0  0  0  0  0
   -0.1313    0.1462   -0.2768 C   0  0  0  0  0  0
   -1.0049   -0.9342   -0.4476 C   0  0  0  0  0  0
   -2.2487   -0.4169   -0.7418 N   0  0  0  0  0  0
   -0.7176   -2.3559   -0.4211 C   0  0  0  0  0  0
   -1.7980   -3.1568   -0.3222 N   0  0  0  0  0  0
    0.4389   -2.7765   -0.4876 O   0  0  0  0  0  0
   -1.7753   -4.6194   -0.2540 C   0  0  0  0  0  0
   -1.1762   -5.2051    1.0531 C   0  0  0  0  0  0
   -1.2174   -6.7447    1.1171 C   0  0  0  0  0  0
   -2.6162   -7.3051    0.8149 C   0  0  0  0  0  0
   -3.1369   -6.7997   -0.5400 C   0  0  0  0  0  0
   -3.1333   -5.2610   -0.6290 C   0  0  0  0  0  0
   -4.2710    1.5589   -1.2330 H   0  0  0  0  0  0
    0.3896    3.1001   -0.2745 H   0  0  0  0  0  0
   -1.4052    4.7095   -0.7191 H   0  0  0  0  0  0
   -3.6889    3.9645   -1.1845 H   0  0  0  0  0  0
   -3.0428   -1.0137   -0.9227 H   0  0  0  0  0  0
   -2.6995   -2.7272   -0.1772 H   0  0  0  0  0  0
   -1.1001   -4.9487   -1.0483 H   0  0  0  0  0  0
   -0.1452   -4.8742    1.1838 H   0  0  0  0  0  0
   -1.7414   -4.8184    1.9028 H   0  0  0  0  0  0
   -0.5026   -7.1538    0.4014 H   0  0  0  0  0  0
   -0.8870   -7.0830    2.0999 H   0  0  0  0  0  0
   -2.5891   -8.3955    0.8191 H   0  0  0  0  0  0
   -3.3077   -7.0136    1.6071 H   0  0  0  0  0  0
   -2.5177   -7.2083   -1.3401 H   0  0  0  0  0  0
   -4.1447   -7.1789   -0.7147 H   0  0  0  0  0  0
   -3.9004   -4.8863    0.0510 H   0  0  0  0  0  0
   -3.4280   -4.9591   -1.6353 H   0  0  0  0  0  0
    0.7912   -0.6518    2.4176 C   0  0  0  0  0  0
    1.7119    0.2317    1.5358 C   0  0  0  0  0  0
    1.5631    1.7150    1.9468 C   0  0  0  0  0  0
    3.1718   -0.2406    1.7464 C   0  0  0  0  0  0
    1.3277    0.0259    0.0275 N   0  3  2  0  0  0
    2.2162    0.7429   -1.0265 C   0  0  0  0  0  0
    1.9066    0.2535   -2.4537 C   0  0  0  0  0  0
    1.0711   -0.5861    3.4698 H   0  0  0  0  0  0
    0.8504   -1.7045    2.1374 H   0  0  0  0  0  0
   -0.2558   -0.3520    2.3578 H   0  0  0  0  0  0
    0.5275    2.0493    1.9034 H   0  0  0  0  0  0
    2.1630    2.3813    1.3270 H   0  0  0  0  0  0
    1.8900    1.8656    2.9766 H   0  0  0  0  0  0
    3.4256   -0.2714    2.8068 H   0  0  0  0  0  0
    3.9001    0.4261    1.2852 H   0  0  0  0  0  0
    3.3347   -1.2441    1.3497 H   0  0  0  0  0  0
    2.0651    1.8140   -0.9114 H   0  0  0  0  0  0
    3.2473    0.5023   -0.7783 H   0  0  0  0  0  0
    2.5951    0.7026   -3.1698 H   0  0  0  0  0  0
    0.8974    0.5197   -2.7691 H   0  0  0  0  0  0
    2.0094   -0.8294   -2.5338 H   0  0  0  0  0  0
    1.5760   -0.9438   -0.1134 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 38 46  1  0  0  0
 38 47  1  0  0  0
 38 48  1  0  0  0
 39 49  1  0  0  0
 39 50  1  0  0  0
 39 51  1  0  0  0
 40 41  1  0  0  0
 40 57  1  0  0  0
 41 42  1  0  0  0
 41 52  1  0  0  0
 41 53  1  0  0  0
 42 54  1  0  0  0
 42 55  1  0  0  0
 42 56  1  0  0  0
M  CHG  1  40   1
M  END
> <s_m_entry_id>
7869

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34114.749201546

> <r_psp_Prime_Solv_GB>
-5319.7987372472

> <r_psp_Prime_Coulomb>
-26371.8361704299

> <r_psp_Prime_vdW>
-4031.32906953665

> <r_psp_Prime_Covalent>
4434.60236605636

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2180.03643238008

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.098624020972

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
470.853181292473

> <r_psp_Prime_Bond_SGB>
49970.5861236155

> <r_psp_Prime_Angle_Covalent>
2232.22924514868

> <r_psp_Prime_Angle_SGB>
-21655.0510277865

> <r_psp_Prime_Torsion_Covalent>
1731.51993961521

> <r_psp_Prime_NB14_LJ>
4243.66517082929

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25572.9833689676

> <r_psp_Prime_NB14_SGB>
-15624.3151709697

> <r_psp_Prime_NBShort_LJ>
-7860.22169149289

> <r_psp_Prime_NBShort_Lipo>
-2180.03643238008

> <r_psp_Prime_NBShort_Elec>
-53036.8573347788

> <r_psp_Prime_NBShort_SGB>
17980.7734493867

> <r_psp_Prime_NBLong_LJ>
-414.772548873048

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1092.03779538139

> <r_psp_Prime_NBLong_SGB>
-1252.07132512193

> <r_psp_Prime_Self_SGB>
-34739.7207863713

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
793

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oQyhbQ0gzXSkoW0NIM10pW0NIM10pW0NIMl1bQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF0zW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTM=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_epik_Ionization_Penalty>
  0.0047

> <r_epik_Ionization_Penalty_Charging>
  0.0047

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.1449

> <r_epik_Charging_Adjusted_Penalty>
0.149576085809897

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
37.852792

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,1012211-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2147

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.29087396681353

> <r_i_glide_ligand_efficiency>
-0.331634958672541

> <r_i_glide_ligand_efficiency_sa>
-0.969706500729546

> <r_i_glide_ligand_efficiency_ln>
-1.96518558757831

> <r_i_glide_gscore>
-8.43577396681353

> <r_i_glide_evdw>
-31.1424083709717

> <r_i_glide_ecoul>
-1.14792633056641

> <r_i_glide_energy>
-32.2903347015381

> <r_i_glide_einternal>
2.89855265617371

> <r_i_glide_emodel>
-39.8124200303086

> <i_i_glide_confnum>
24

> <i_i_glide_posenum>
232

> <r_i_glide_eff_state_penalty>
0.1449

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
1012211

> <s_rge_R1_s_m_title>
1012211

> <s_rge_R1_s_m_entry_id>
17768

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.899

> <s_rge_R1_s_m_smiles>
CCN([*])C(C)(C)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
742

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
899

> <r_rge_R1_r_sd_MW>
101.19

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
12.03

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.0643

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(C)(C)NCC

> <i_rge_R1_i_sd_canvasUID>
840

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(C)(C)NCC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
4596d1997fac6f7cb5e5436a20504b8a24fde75f591afa03cf3834d6

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-36.7017874426456

> <r_psp_MMGBSA_dG_Bind_Coulomb>
91.0072382449798

> <r_psp_MMGBSA_dG_Bind_Covalent>
13.9583961213948

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00101893779094553

> <r_psp_MMGBSA_dG_Bind_Lipo>
-27.1188029011946

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-93.1418530065448

> <r_psp_MMGBSA_dG_Bind_vdW>
-21.4057469633972

> <r_psp_Lig_Strain_Energy>
24.691607416244

> <r_psp_Lig_Strain_Coulomb>
0.504820673510828

> <r_psp_Lig_Strain_Covalent>
13.9585969895076

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0356959569225035

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.24202801257138

> <r_psp_Lig_Strain_vdW>
11.5059137227195

> <r_psp_Ligand_Energy>
17.2036266304886

> <r_psp_Ligand_Coulomb>
-3.92759473183568

> <r_psp_Ligand_Covalent>
30.2374441135587

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.39299714140458

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-20.1051038780673

> <r_psp_Ligand_vdW>
13.3918782682375

> <r_psp_Complex_Energy>
-34114.749201546

> <r_psp_Complex_Coulomb>
-26371.8361704299

> <r_psp_Complex_Covalent>
4434.60236605636

> <r_psp_Complex_Hbond>
-550.098624020972

> <r_psp_Complex_Lipo>
-2180.03643238008

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5319.7987372472

> <r_psp_Complex_vdW>
-4031.32906953665

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-61.3933948588383

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
90.5024175714316

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00101893779071816

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-27.083106944267

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-91.8998249939714

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-32.9116606861212

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.46807149770582

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.20210724655874

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.6994234877231

> <r_i_glide_lipo>
-5.20467877904667

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.14841618346459

> <r_i_glide_erotb>
0.646630363831278

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1410

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   341.495

> <r_qp_dipole>
     5.673

> <r_qp_SASA>
   650.153

> <r_qp_FOSA>
   469.184

> <r_qp_FISA>
    37.875

> <r_qp_PISA>
   143.094

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1189.469

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0270545

> <r_qp_ACxDN^.5/SA>
   0.0076132

> <r_qp_glob>
   0.8350609

> <r_qp_QPpolrz>
    39.605

> <r_qp_QPlogPC16>
    10.997

> <r_qp_QPlogPoct>
    17.614

> <r_qp_QPlogPw>
     7.789

> <r_qp_QPlogPo/w>
     4.467

> <r_qp_QPlogS>
    -4.629

> <r_qp_CIQPlogS>
    -4.107

> <r_qp_QPlogHERG>
    -5.609

> <r_qp_QPPCaco>
  1080.514

> <r_qp_QPlogBB>
     0.299

> <r_qp_QPPMDCK>
   595.087

> <r_qp_QPlogKp>
    -3.296

> <r_qp_IP(eV)>
     8.275

> <r_qp_EA(eV)>
     0.360

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.883

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    49.981

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00405559754041617

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,1972048
                    3D
 Structure written by MMmdl.
 45 48  0  0  1  0            999 V2000
   -3.2066    1.6713   -0.1670 C   0  0  0  0  0  0
   -2.1772    0.7282   -0.0731 C   0  0  0  0  0  0
   -0.8064    1.0964    0.0269 C   0  0  0  0  0  0
   -0.4811    2.4640    0.0336 C   0  0  0  0  0  0
   -1.5027    3.4074   -0.0604 C   0  0  0  0  0  0
   -2.8350    3.0159   -0.1591 C   0  0  0  0  0  0
   -0.0287   -0.1146    0.1061 C   0  0  0  0  0  0
   -0.9394   -1.1774    0.0433 C   0  0  0  0  0  0
   -2.2095   -0.6451   -0.0465 N   0  0  0  0  0  0
   -0.6856   -2.5996    0.1571 C   0  0  0  0  0  0
   -1.6733   -3.3932   -0.3057 N   0  0  0  0  0  0
    0.3657   -3.0303    0.6330 O   0  0  0  0  0  0
   -1.6745   -4.8577   -0.2905 C   0  0  0  0  0  0
   -1.7737   -5.4987    1.1201 C   0  0  0  0  0  0
   -1.8265   -7.0391    1.0981 C   0  0  0  0  0  0
   -2.9024   -7.5728    0.1392 C   0  0  0  0  0  0
   -2.7095   -7.0125   -1.2793 C   0  0  0  0  0  0
   -2.6762   -5.4716   -1.2986 C   0  0  0  0  0  0
   -4.2445    1.3814   -0.2416 H   0  0  0  0  0  0
    0.5471    2.7855    0.1116 H   0  0  0  0  0  0
   -1.2571    4.4593   -0.0558 H   0  0  0  0  0  0
   -3.6010    3.7741   -0.2298 H   0  0  0  0  0  0
   -3.0316   -1.2303   -0.0787 H   0  0  0  0  0  0
   -2.5257   -2.9575   -0.6248 H   0  0  0  0  0  0
   -0.6961   -5.1638   -0.6706 H   0  0  0  0  0  0
   -0.9365   -5.1831    1.7439 H   0  0  0  0  0  0
   -2.6819   -5.1393    1.6065 H   0  0  0  0  0  0
   -0.8520   -7.4283    0.7987 H   0  0  0  0  0  0
   -2.0061   -7.4174    2.1052 H   0  0  0  0  0  0
   -2.8723   -8.6629    0.1163 H   0  0  0  0  0  0
   -3.8920   -7.3013    0.5099 H   0  0  0  0  0  0
   -1.7778   -7.3986   -1.6963 H   0  0  0  0  0  0
   -3.5053   -7.3737   -1.9320 H   0  0  0  0  0  0
   -3.6795   -5.1147   -1.0600 H   0  0  0  0  0  0
   -2.4513   -5.1294   -2.3100 H   0  0  0  0  0  0
    1.4876   -0.1539    0.2309 C   0  0  0  0  0  0
    1.9544    0.1468    1.6404 C   0  0  0  0  0  0
    1.3322    0.3744    2.8519 C   0  0  0  0  0  0
    2.3753    0.5837    3.7464 C   0  0  0  0  0  0
    3.5546    0.5007    3.1764 N   0  0  0  0  0  0
    3.2976    0.2200    1.8325 O   0  0  0  0  0  0
    1.8888   -1.1144   -0.0902 H   0  0  0  0  0  0
    1.9263    0.5666   -0.4599 H   0  0  0  0  0  0
    0.2722    0.3853    3.0566 H   0  0  0  0  0  0
    2.2726    0.7936    4.8008 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 37 41  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 38 44  1  0  0  0
 39 40  2  0  0  0
 39 45  1  0  0  0
 40 41  1  0  0  0
M  END
> <s_m_entry_id>
7589

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34120.723582197

> <r_psp_Prime_Solv_GB>
-5194.23925090491

> <r_psp_Prime_Coulomb>
-26463.6966207166

> <r_psp_Prime_vdW>
-4064.28897006084

> <r_psp_Prime_Covalent>
4419.50810248488

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2171.65603379707

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.098275214819

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.166730005564

> <r_psp_Prime_Bond_SGB>
49981.5132386316

> <r_psp_Prime_Angle_Covalent>
2223.77322382567

> <r_psp_Prime_Angle_SGB>
-21658.3621451715

> <r_psp_Prime_Torsion_Covalent>
1728.56814865365

> <r_psp_Prime_NB14_LJ>
4235.81859855601

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25578.961081091

> <r_psp_Prime_NB14_SGB>
-15629.9225440888

> <r_psp_Prime_NBShort_LJ>
-7885.13843292421

> <r_psp_Prime_NBShort_Lipo>
-2171.65603379707

> <r_psp_Prime_NBShort_Elec>
-53062.7126233838

> <r_psp_Prime_NBShort_SGB>
18027.7242948425

> <r_psp_Prime_NBLong_LJ>
-414.96913569264

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1020.05492157623

> <r_psp_Prime_NBLong_SGB>
-1167.60301464127

> <r_psp_Prime_Self_SGB>
-34747.5890804775

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
513

> <i_lp_mmshare_version>
53156

> <s_epik_input>
bzFuW2NIXVtjSF1jMVtDSDJdYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.37316

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,1972048-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1400

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-7.55721434402015

> <r_i_glide_ligand_efficiency>
-0.31488393100084

> <r_i_glide_ligand_efficiency_sa>
-0.908282427403147

> <r_i_glide_ligand_efficiency_ln>
-1.80878817049392

> <r_i_glide_gscore>
-7.55721434402015

> <r_i_glide_evdw>
-42.3802642822266

> <r_i_glide_ecoul>
-0.128515958786011

> <r_i_glide_energy>
-42.5087802410126

> <r_i_glide_einternal>
2.63248419761658

> <r_i_glide_emodel>
-60.453509349282

> <i_i_glide_confnum>
37

> <i_i_glide_posenum>
292

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
1972048

> <s_rge_R1_s_m_title>
1972048

> <s_rge_R1_s_m_entry_id>
17133

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.594

> <s_rge_R1_s_m_smiles>
[*]Cc1ccno1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
471

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
594

> <r_rge_R1_r_sd_MW>
83.0886

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.03

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.3844

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1ccno1

> <i_rge_R1_i_sd_canvasUID>
536

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1ccno1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
b8d6614661a4f3f258f4f9544518e50b501903665b6ae6d5661149a0

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-41.7428737188166

> <r_psp_MMGBSA_dG_Bind_Coulomb>
5.11319388058837

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.721232378899

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0006701316381168

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.0717787147596

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
22.1082035394702

> <r_psp_MMGBSA_dG_Bind_vdW>
-50.6130546712834

> <r_psp_Lig_Strain_Energy>
2.100429733307

> <r_psp_Lig_Strain_Coulomb>
0.187583856429818

> <r_psp_Lig_Strain_Covalent>
1.7214332470118

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0336309391628238

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.367444997772694

> <r_psp_Lig_Strain_vdW>
0.525226688475257

> <r_psp_Ligand_Energy>
16.2703322556456

> <r_psp_Ligand_Coulomb>
-9.89400065423141

> <r_psp_Ligand_Covalent>
27.3803442845722

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.05962274483458

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.79567408179385

> <r_psp_Ligand_vdW>
9.63928545193327

> <r_psp_Complex_Energy>
-34120.723582197

> <r_psp_Complex_Coulomb>
-26463.6966207166

> <r_psp_Complex_Covalent>
4419.50810248488

> <r_psp_Complex_Hbond>
-550.098275214819

> <r_psp_Complex_Lipo>
-2171.65603379707

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5194.23925090491

> <r_psp_Complex_vdW>
-4064.28897006084

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-43.8433034520713

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
4.92561002411821

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.000670131637889426

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.1054096539174

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
22.4756485372454

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-51.1382813597634

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.73928640495069

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.60892960742603

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.990985136575

> <r_i_glide_lipo>
-4.09366183086991

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.21994950251256

> <r_i_glide_erotb>
0.894687597291551

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2237

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   323.394

> <r_qp_dipole>
    10.741

> <r_qp_SASA>
   626.309

> <r_qp_FOSA>
   272.064

> <r_qp_FISA>
   108.400

> <r_qp_PISA>
   245.844

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1081.949

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.1066274

> <r_qp_ACxDN^.5/SA>
   0.0090320

> <r_qp_glob>
   0.8137935

> <r_qp_QPpolrz>
    36.925

> <r_qp_QPlogPC16>
    11.186

> <r_qp_QPlogPoct>
    18.473

> <r_qp_QPlogPw>
     9.623

> <r_qp_QPlogPo/w>
     3.744

> <r_qp_QPlogS>
    -5.440

> <r_qp_CIQPlogS>
    -4.912

> <r_qp_QPlogHERG>
    -5.717

> <r_qp_QPPCaco>
   928.835

> <r_qp_QPlogBB>
    -0.769

> <r_qp_QPPMDCK>
   456.768

> <r_qp_QPlogKp>
    -2.267

> <r_qp_IP(eV)>
     8.676

> <r_qp_EA(eV)>
     0.666

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.541

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    76.237

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00634875648252526

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,1972048
                    3D
 Structure written by MMmdl.
 45 48  0  0  1  0            999 V2000
   -3.2976    1.7198    0.2487 C   0  0  0  0  0  0
   -2.2430    0.8061    0.1448 C   0  0  0  0  0  0
   -0.8779    1.2096    0.1155 C   0  0  0  0  0  0
   -0.5869    2.5827    0.2068 C   0  0  0  0  0  0
   -1.6342    3.4959    0.3136 C   0  0  0  0  0  0
   -2.9592    3.0702    0.3321 C   0  0  0  0  0  0
   -0.0777    0.0164   -0.0053 C   0  0  0  0  0  0
   -0.9620   -1.0712   -0.0146 C   0  0  0  0  0  0
   -2.2445   -0.5655    0.0511 N   0  0  0  0  0  0
   -0.6806   -2.4840   -0.1767 C   0  0  0  0  0  0
   -1.6472   -3.3094    0.2745 N   0  0  0  0  0  0
    0.3768   -2.8785   -0.6701 O   0  0  0  0  0  0
   -1.6126   -4.7729    0.2365 C   0  0  0  0  0  0
   -2.5960   -5.4248    1.2386 C   0  0  0  0  0  0
   -2.5941   -6.9655    1.1982 C   0  0  0  0  0  0
   -2.7785   -7.5089   -0.2276 C   0  0  0  0  0  0
   -1.7165   -6.9383   -1.1809 C   0  0  0  0  0  0
   -1.6980   -5.3967   -1.1828 C   0  0  0  0  0  0
   -4.3302    1.4034    0.2675 H   0  0  0  0  0  0
    0.4347    2.9325    0.1971 H   0  0  0  0  0  0
   -1.4147    4.5512    0.3836 H   0  0  0  0  0  0
   -3.7460    3.8059    0.4153 H   0  0  0  0  0  0
   -3.0551   -1.1666    0.0282 H   0  0  0  0  0  0
   -2.5100   -2.8996    0.6000 H   0  0  0  0  0  0
   -0.6263   -5.0604    0.6102 H   0  0  0  0  0  0
   -2.3755   -5.0918    2.2541 H   0  0  0  0  0  0
   -3.6081   -5.0881    1.0081 H   0  0  0  0  0  0
   -1.6528   -7.3363    1.6071 H   0  0  0  0  0  0
   -3.3795   -7.3538    1.8480 H   0  0  0  0  0  0
   -2.7255   -8.5984   -0.2210 H   0  0  0  0  0  0
   -3.7747   -7.2530   -0.5920 H   0  0  0  0  0  0
   -0.7330   -7.3097   -0.8887 H   0  0  0  0  0  0
   -1.8898   -7.3074   -2.1925 H   0  0  0  0  0  0
   -2.6140   -5.0505   -1.6642 H   0  0  0  0  0  0
   -0.8678   -5.0546   -1.8019 H   0  0  0  0  0  0
    2.0190    1.7410   -1.9972 C   0  0  0  0  0  0
    2.2237    0.7172   -0.9062 C   0  0  0  0  0  0
    1.3812   -0.0107   -0.0821 C   0  0  0  0  0  0
    2.2651   -0.7838    0.6721 C   0  0  0  0  0  0
    3.5266   -0.5752    0.3799 N   0  0  0  0  0  0
    3.5114    0.3866   -0.6289 O   0  0  0  0  0  0
    0.9652    1.8720   -2.2423 H   0  0  0  0  0  0
    2.5257    1.4501   -2.9172 H   0  0  0  0  0  0
    2.4081    2.7171   -1.7078 H   0  0  0  0  0  0
    1.9815   -1.4948    1.4340 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 41  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 39 45  1  0  0  0
 40 41  1  0  0  0
M  END
> <s_m_entry_id>
7549

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34122.7862264744

> <r_psp_Prime_Solv_GB>
-5193.61153188862

> <r_psp_Prime_Coulomb>
-26470.3408637312

> <r_psp_Prime_vdW>
-4061.43554053596

> <r_psp_Prime_Covalent>
4419.48993558032

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2170.53724138435

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.098450527019

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.059222918294

> <r_psp_Prime_Bond_SGB>
49979.3301103203

> <r_psp_Prime_Angle_Covalent>
2222.0425851209

> <r_psp_Prime_Angle_SGB>
-21655.7080936116

> <r_psp_Prime_Torsion_Covalent>
1730.38812754113

> <r_psp_Prime_NB14_LJ>
4236.77810506664

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25577.3796443858

> <r_psp_Prime_NB14_SGB>
-15633.1238424634

> <r_psp_Prime_NBShort_LJ>
-7883.33287424591

> <r_psp_Prime_NBShort_Lipo>
-2170.53724138435

> <r_psp_Prime_NBShort_Elec>
-53066.2608742021

> <r_psp_Prime_NBShort_SGB>
18030.0588995349

> <r_psp_Prime_NBLong_LJ>
-414.880771356695

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.5403660851

> <r_psp_Prime_NBLong_SGB>
-1167.06684665125

> <r_psp_Prime_Self_SGB>
-34747.1017590175

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
473

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKGMzW0NIM10pW2NIXW5vMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
32.675332

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,1972048-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1401

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.26107153895009

> <r_i_glide_ligand_efficiency>
-0.344211314122921

> <r_i_glide_ligand_efficiency_sa>
-0.992877238725655

> <r_i_glide_ligand_efficiency_ln>
-1.97725349514277

> <r_i_glide_gscore>
-8.26107153895009

> <r_i_glide_evdw>
-39.8496627807617

> <r_i_glide_ecoul>
-1.42968380451202

> <r_i_glide_energy>
-41.2793465852737

> <r_i_glide_einternal>
3.50222706794739

> <r_i_glide_emodel>
-55.778429364668

> <i_i_glide_confnum>
5

> <i_i_glide_posenum>
241

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
1972048

> <s_rge_R1_s_m_title>
1972048

> <s_rge_R1_s_m_entry_id>
17134

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.594

> <s_rge_R1_s_m_smiles>
[*]c1c(C)onc1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
471

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
594

> <r_rge_R1_r_sd_MW>
83.0886

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.03

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.3844

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1ccno1

> <i_rge_R1_i_sd_canvasUID>
536

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1ccno1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
7b883225931bede153e84a48a9bf2ed585c62419b939fe035be38c1f

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-43.1594176072031

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.64652865432072

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.00405866636811

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.000845443838329629

> <r_psp_MMGBSA_dG_Bind_Lipo>
-18.9925657617696

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
23.5645319231971

> <r_psp_MMGBSA_dG_Bind_vdW>
-48.088068336755

> <r_psp_Lig_Strain_Energy>
5.76015456662419

> <r_psp_Lig_Strain_Coulomb>
0.364275789136549

> <r_psp_Lig_Strain_Covalent>
5.00425953448032

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0753522769276621

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.257940680227549

> <r_psp_Lig_Strain_vdW>
0.57420764630719

> <r_psp_Ligand_Energy>
15.6242318666354

> <r_psp_Ligand_Coulomb>
-6.77852113385525

> <r_psp_Ligand_Covalent>
24.0793510925388

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.02004328510212

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.6242834492298

> <r_psp_Ligand_vdW>
9.96772864228381

> <r_psp_Complex_Energy>
-34122.7862264744

> <r_psp_Complex_Coulomb>
-26470.3408637312

> <r_psp_Complex_Covalent>
4419.48993558032

> <r_psp_Complex_Hbond>
-550.098450527019

> <r_psp_Complex_Lipo>
-2170.53724138435

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5193.61153188862

> <r_psp_Complex_vdW>
-4061.43554053596

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.9195721737779

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.01080444349645

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.000845443838102256

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-19.0679180386919

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
23.8224726034268

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.6622759830666

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.79830906696679

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.69746360045019

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.3300290900294

> <r_i_glide_lipo>
-4.57491021460377

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.19497569246467

> <r_i_glide_erotb>
0.715750077833241

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1473

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   323.394

> <r_qp_dipole>
     9.950

> <r_qp_SASA>
   620.744

> <r_qp_FOSA>
   313.423

> <r_qp_FISA>
   106.855

> <r_qp_PISA>
   200.466

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1073.231

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0922422

> <r_qp_ACxDN^.5/SA>
   0.0091130

> <r_qp_glob>
   0.8166721

> <r_qp_QPpolrz>
    37.427

> <r_qp_QPlogPC16>
    10.772

> <r_qp_QPlogPoct>
    18.446

> <r_qp_QPlogPw>
     9.732

> <r_qp_QPlogPo/w>
     3.649

> <r_qp_QPlogS>
    -5.668

> <r_qp_CIQPlogS>
    -4.912

> <r_qp_QPlogHERG>
    -5.454

> <r_qp_QPPCaco>
   960.704

> <r_qp_QPlogBB>
    -0.625

> <r_qp_QPPMDCK>
   473.730

> <r_qp_QPlogKp>
    -2.591

> <r_qp_IP(eV)>
     8.465

> <r_qp_EA(eV)>
     0.669

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.604

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    75.204

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00178255646667015

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,1972048
                    3D
 Structure written by MMmdl.
 45 48  0  0  1  0            999 V2000
   -3.3028   -1.7001    0.1175 C   0  0  0  0  0  0
   -2.2464   -0.7851    0.0484 C   0  0  0  0  0  0
   -0.8804   -1.1877    0.0410 C   0  0  0  0  0  0
   -0.5915   -2.5626    0.1133 C   0  0  0  0  0  0
   -1.6406   -3.4771    0.1852 C   0  0  0  0  0  0
   -2.9658   -3.0516    0.1863 C   0  0  0  0  0  0
   -0.0760    0.0070   -0.0391 C   0  0  0  0  0  0
   -0.9638    1.0936   -0.0635 C   0  0  0  0  0  0
   -2.2468    0.5873   -0.0274 N   0  0  0  0  0  0
   -0.6873    2.5064   -0.2250 C   0  0  0  0  0  0
   -1.6359    3.3270    0.2702 N   0  0  0  0  0  0
    0.3472    2.9037   -0.7627 O   0  0  0  0  0  0
   -1.6072    4.7906    0.2362 C   0  0  0  0  0  0
   -1.7583    5.4184   -1.1752 C   0  0  0  0  0  0
   -1.7778    6.9600   -1.1668 C   0  0  0  0  0  0
   -2.7967    7.5271   -0.1653 C   0  0  0  0  0  0
   -2.5532    6.9763    1.2487 C   0  0  0  0  0  0
   -2.5491    5.4353    1.2817 C   0  0  0  0  0  0
   -4.3357   -1.3839    0.1193 H   0  0  0  0  0  0
    0.4297   -2.9140    0.1175 H   0  0  0  0  0  0
   -1.4223   -4.5336    0.2423 H   0  0  0  0  0  0
   -3.7536   -3.7885    0.2425 H   0  0  0  0  0  0
   -3.0567    1.1890   -0.0633 H   0  0  0  0  0  0
   -2.4814    2.9134    0.6342 H   0  0  0  0  0  0
   -0.6060    5.0797    0.5670 H   0  0  0  0  0  0
   -0.9573    5.0783   -1.8327 H   0  0  0  0  0  0
   -2.6953    5.0730   -1.6148 H   0  0  0  0  0  0
   -0.7823    7.3303   -0.9167 H   0  0  0  0  0  0
   -1.9956    7.3325   -2.1684 H   0  0  0  0  0  0
   -2.7407    8.6163   -0.1545 H   0  0  0  0  0  0
   -3.8085    7.2767   -0.4881 H   0  0  0  0  0  0
   -1.5978    7.3480    1.6224 H   0  0  0  0  0  0
   -3.3136    7.3581    1.9312 H   0  0  0  0  0  0
   -3.5689    5.0964    1.0920 H   0  0  0  0  0  0
   -2.2853    5.0981    2.2851 H   0  0  0  0  0  0
    4.8696   -0.8867   -0.9451 C   0  0  0  0  0  0
    3.4969   -0.4334   -0.5154 C   0  0  0  0  0  0
    2.2110   -0.8214   -0.8185 C   0  0  0  0  0  0
    1.3880    0.0206   -0.0709 C   0  0  0  0  0  0
    2.0962    0.8634    0.6517 N   0  0  0  0  0  0
    3.4365    0.5876    0.3755 O   0  0  0  0  0  0
    4.8186   -1.6973   -1.6721 H   0  0  0  0  0  0
    5.4543   -1.2484   -0.0993 H   0  0  0  0  0  0
    5.4337   -0.0756   -1.4055 H   0  0  0  0  0  0
    1.9068   -1.6062   -1.4950 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 41  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 38 45  1  0  0  0
 39 40  2  0  0  0
 40 41  1  0  0  0
M  END
> <s_m_entry_id>
7627

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34148.5868272085

> <r_psp_Prime_Solv_GB>
-5189.30711193038

> <r_psp_Prime_Coulomb>
-26496.2759571861

> <r_psp_Prime_vdW>
-4063.0757507892

> <r_psp_Prime_Covalent>
4418.69241978477

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2172.15874138285

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.209151717197

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.681373475278

> <r_psp_Prime_Bond_SGB>
49980.6525493578

> <r_psp_Prime_Angle_Covalent>
2225.06875662108

> <r_psp_Prime_Angle_SGB>
-21666.4230055178

> <r_psp_Prime_Torsion_Covalent>
1725.94228968841

> <r_psp_Prime_NB14_LJ>
4236.08714269866

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25536.6161224823

> <r_psp_Prime_NB14_SGB>
-15617.0268276134

> <r_psp_Prime_NBShort_LJ>
-7884.28521044747

> <r_psp_Prime_NBShort_Lipo>
-2172.15874138285

> <r_psp_Prime_NBShort_Elec>
-53048.6535925193

> <r_psp_Prime_NBShort_SGB>
18022.0943131492

> <r_psp_Prime_NBLong_LJ>
-414.877683040397

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1015.76151285085

> <r_psp_Prime_NBLong_SGB>
-1164.79603767406

> <r_psp_Prime_Self_SGB>
-34743.8081036321

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
551

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKG5vMylbY0hdYzNbQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
31.351134

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,1972048-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1402

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.3847296920479

> <r_i_glide_ligand_efficiency>
-0.349363737168662

> <r_i_glide_ligand_efficiency_sa>
-1.00773939855744

> <r_i_glide_ligand_efficiency_ln>
-2.00685056548197

> <r_i_glide_gscore>
-8.3847296920479

> <r_i_glide_evdw>
-40.3712348937988

> <r_i_glide_ecoul>
-1.85140752792358

> <r_i_glide_energy>
-42.2226424217224

> <r_i_glide_einternal>
3.18517208099365

> <r_i_glide_emodel>
-60.5618274060571

> <i_i_glide_confnum>
37

> <i_i_glide_posenum>
202

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
1972048

> <s_rge_R1_s_m_title>
1972048

> <s_rge_R1_s_m_entry_id>
17135

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.594

> <s_rge_R1_s_m_smiles>
[*]c1cc(C)on1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
471

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
594

> <r_rge_R1_r_sd_MW>
83.0886

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.03

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.3844

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1ccno1

> <i_rge_R1_i_sd_canvasUID>
536

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1ccno1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
a6d8fcb42aa504621cb69bf548a3c6dd8f0e0df4b93877e27c9dd81d

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-44.5114029226097

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-7.27882899515316

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.26100600059272

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.111546634015895

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.5888624187096

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
29.3781747790244

> <r_psp_MMGBSA_dG_Bind_vdW>
-50.1713456542602

> <r_psp_Lig_Strain_Energy>
5.56434800992054

> <r_psp_Lig_Strain_Coulomb>
1.37870519334888

> <r_psp_Lig_Strain_Covalent>
4.26120686870465

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0352655205421921

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.735479959107806

> <r_psp_Lig_Strain_vdW>
0.624650386432554

> <r_psp_Ligand_Energy>
-8.82438355210937

> <r_psp_Ligand_Coulomb>
-30.0813142479458

> <r_psp_Ligand_Covalent>
24.0248879627656

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.04524662665795

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.1335063468164

> <r_psp_Ligand_vdW>
10.4107957065452

> <r_psp_Complex_Energy>
-34148.5868272085

> <r_psp_Complex_Coulomb>
-26496.2759571861

> <r_psp_Complex_Covalent>
4418.69241978477

> <r_psp_Complex_Hbond>
-550.209151717197

> <r_psp_Complex_Lipo>
-2172.15874138285

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.30711193038

> <r_psp_Complex_vdW>
-4063.0757507892

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.0757509324758

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-8.65753418854365

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.111546634015667

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.6241279392466

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
30.1136547381338

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.795996040697

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.85464178844207

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.78196268266311

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.6536212145699

> <r_i_glide_lipo>
-4.81045881707607

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.99374807892659

> <r_i_glide_erotb>
0.715750077833241

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1259

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   323.394

> <r_qp_dipole>
     6.045

> <r_qp_SASA>
   635.094

> <r_qp_FOSA>
   334.520

> <r_qp_FISA>
    91.635

> <r_qp_PISA>
   208.938

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1087.653

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0336012

> <r_qp_ACxDN^.5/SA>
   0.0089071

> <r_qp_glob>
   0.8053548

> <r_qp_QPpolrz>
    38.085

> <r_qp_QPlogPC16>
    10.862

> <r_qp_QPlogPoct>
    17.771

> <r_qp_QPlogPw>
     9.720

> <r_qp_QPlogPo/w>
     3.849

> <r_qp_QPlogS>
    -5.919

> <r_qp_CIQPlogS>
    -4.912

> <r_qp_QPlogHERG>
    -5.678

> <r_qp_QPPCaco>
  1339.435

> <r_qp_QPlogBB>
    -0.499

> <r_qp_QPPMDCK>
   678.481

> <r_qp_QPlogKp>
    -2.280

> <r_qp_IP(eV)>
     8.488

> <r_qp_EA(eV)>
     0.568

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.637

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    73.255

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00204197720606231

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,2721018
                    3D
 Structure written by MMmdl.
 42 45  0  0  1  0            999 V2000
   -3.3291    1.7352    0.2294 C   0  0  0  0  0  0
   -2.1858    0.9376    0.1073 C   0  0  0  0  0  0
   -2.2475   -0.4805   -0.0019 C   0  0  0  0  0  0
   -3.5117   -1.0966    0.0223 C   0  0  0  0  0  0
   -4.6527   -0.3060    0.1455 C   0  0  0  0  0  0
   -4.5596    1.0791    0.2464 C   0  0  0  0  0  0
   -0.8936   -0.9630   -0.1172 C   0  0  0  0  0  0
   -0.0512    0.1551   -0.0492 C   0  0  0  0  0  0
   -0.8533    1.2730    0.0621 N   0  0  0  0  0  0
    1.3921    0.2276   -0.1762 C   0  0  0  0  0  0
    1.9475    1.3668    0.2855 N   0  0  0  0  0  0
    2.0438   -0.6991   -0.6595 O   0  0  0  0  0  0
    3.3738    1.6981    0.2588 C   0  0  0  0  0  0
    3.9648    1.9402   -1.1563 C   0  0  0  0  0  0
    5.4527    2.3429   -1.1465 C   0  0  0  0  0  0
    5.7357    3.5109   -0.1882 C   0  0  0  0  0  0
    5.2459    3.1941    1.2337 C   0  0  0  0  0  0
    3.7531    2.8115    1.2652 C   0  0  0  0  0  0
   -3.2713    2.8109    0.3088 H   0  0  0  0  0  0
   -3.6050   -2.1699   -0.0523 H   0  0  0  0  0  0
   -5.6255   -0.7755    0.1633 H   0  0  0  0  0  0
   -5.4649    1.6608    0.3410 H   0  0  0  0  0  0
   -0.4653    2.2041    0.1003 H   0  0  0  0  0  0
    1.3340    2.0979    0.6132 H   0  0  0  0  0  0
    3.8959    0.8136    0.6336 H   0  0  0  0  0  0
    3.8430    1.0528   -1.7789 H   0  0  0  0  0  0
    3.4044    2.7427   -1.6384 H   0  0  0  0  0  0
    6.0571    1.4826   -0.8547 H   0  0  0  0  0  0
    5.7707    2.6068   -2.1557 H   0  0  0  0  0  0
    6.8042    3.7293   -0.1737 H   0  0  0  0  0  0
    5.2439    4.4136   -0.5542 H   0  0  0  0  0  0
    5.8370    2.3741    1.6444 H   0  0  0  0  0  0
    5.4226    4.0503    1.8860 H   0  0  0  0  0  0
    3.1756    3.7078    1.0331 H   0  0  0  0  0  0
    3.4800    2.5128    2.2786 H   0  0  0  0  0  0
    0.3765   -3.1142    0.5009 C   0  0  0  0  0  0
    0.4633   -4.4196    0.0171 C   0  0  0  0  0  0
   -0.2558   -4.7539   -1.0290 N   0  0  0  0  0  0
   -1.1417   -3.3774   -1.5177 S   0  0  0  0  0  0
   -0.5085   -2.3630   -0.2558 C   0  0  0  0  0  0
    0.9274   -2.7387    1.3504 H   0  0  0  0  0  0
    1.0942   -5.1783    0.4561 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 40  2  0  0  0
 36 37  1  0  0  0
 36 41  1  0  0  0
 37 38  2  0  0  0
 37 42  1  0  0  0
 38 39  1  0  0  0
 39 40  1  0  0  0
M  END
> <s_m_entry_id>
7733

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34113.9209922145

> <r_psp_Prime_Solv_GB>
-5194.17185250859

> <r_psp_Prime_Coulomb>
-26466.964736193

> <r_psp_Prime_vdW>
-4050.29722227638

> <r_psp_Prime_Covalent>
4423.49441590489

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.4917852421

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.098691610177

> <r_psp_Prime_Packing>
-58.9832287288913

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.573078385823

> <r_psp_Prime_Bond_SGB>
49973.2081207117

> <r_psp_Prime_Angle_Covalent>
2226.42400620024

> <r_psp_Prime_Angle_SGB>
-21654.3166807068

> <r_psp_Prime_Torsion_Covalent>
1729.49733131883

> <r_psp_Prime_NB14_LJ>
4235.8081678992

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25576.3344599838

> <r_psp_Prime_NB14_SGB>
-15628.8055164524

> <r_psp_Prime_NBShort_LJ>
-7870.93890395289

> <r_psp_Prime_NBShort_Lipo>
-2176.4917852421

> <r_psp_Prime_NBShort_Elec>
-53059.6339683563

> <r_psp_Prime_NBShort_SGB>
18024.3411097374

> <r_psp_Prime_NBLong_LJ>
-415.166486222688

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.33477217955

> <r_psp_Prime_NBLong_SGB>
-1167.29970531969

> <r_psp_Prime_Self_SGB>
-34741.2991804788

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
657

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jM1tjSF1bY0hdbnMzKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.303995

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,2721018-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1773

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.20396373544246

> <r_i_glide_ligand_efficiency>
-0.35669407545402

> <r_i_glide_ligand_efficiency_sa>
-1.01439050203217

> <r_i_glide_ligand_efficiency_ln>
-1.9837928206603

> <r_i_glide_gscore>
-8.20396373544246

> <r_i_glide_evdw>
-38.6921653747559

> <r_i_glide_ecoul>
-0.359167367219925

> <r_i_glide_energy>
-39.0513327419758

> <r_i_glide_einternal>
5.41399335861206

> <r_i_glide_emodel>
-49.9269350360916

> <i_i_glide_confnum>
47

> <i_i_glide_posenum>
147

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
2721018

> <s_rge_R1_s_m_title>
2721018

> <s_rge_R1_s_m_entry_id>
17478

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.772

> <s_rge_R1_s_m_smiles>
[*]c1ccns1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
630

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
772

> <r_rge_R1_r_sd_MW>
85.1276

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
5

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
41.13

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.66

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
c1cnsc1

> <i_rge_R1_i_sd_canvasUID>
713

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
c1cnsc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
7af5ea87bae5f9bde95295c76a47c4a9a055a814f3a6543dc5479ecc

> <i_psp_number_heavy_atoms>
23

> <r_psp_MMGBSA_dG_Bind>
-40.8710211788348

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.26645887355699

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.95396868702846

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00108652699634604

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.7229415895081

> <r_psp_MMGBSA_dG_Bind_Packing>
-3.13858630168239

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
22.6910257305017

> <r_psp_MMGBSA_dG_Bind_vdW>
-37.3869423045408

> <r_psp_Lig_Strain_Energy>
7.19933132940216

> <r_psp_Lig_Strain_Coulomb>
0.13089669419923

> <r_psp_Lig_Strain_Covalent>
6.95416955513974

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0739604353740206

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.0417985515793475

> <r_psp_Lig_Strain_vdW>
0.230024067016602

> <r_psp_Ligand_Energy>
22.2010696980925

> <r_psp_Ligand_Coulomb>
-2.782463376405

> <r_psp_Ligand_Covalent>
26.1339213964569

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.24421131511199

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.3110978765005

> <r_psp_Ligand_vdW>
10.4049208696531

> <r_psp_Complex_Energy>
-34113.9209922145

> <r_psp_Complex_Coulomb>
-26466.964736193

> <r_psp_Complex_Covalent>
4423.49441590489

> <r_psp_Complex_Hbond>
-550.098691610177

> <r_psp_Complex_Lipo>
-2176.4917852421

> <r_psp_Complex_Packing>
-58.9832287288913

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5194.17185250859

> <r_psp_Complex_vdW>
-4050.29722227638

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.0703525081844

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.39735556779851

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00108652699611866

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.6489811541292

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-3.13858630168244

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
22.7328242820822

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-37.6169663715618

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.7770009208189

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.66550138122836

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.88298351897271

> <r_i_glide_lipo>
-4.54675948149999

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.37657347316537

> <r_i_glide_erotb>
0.707852593043687

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1583

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   325.428

> <r_qp_dipole>
     9.898

> <r_qp_SASA>
   613.001

> <r_qp_FOSA>
   239.806

> <r_qp_FISA>
    81.374

> <r_qp_PISA>
   252.044

> <r_qp_WPSA>
    39.777

> <r_qp_volume>
  1052.302

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0931056

> <r_qp_ACxDN^.5/SA>
   0.0080746

> <r_qp_glob>
   0.8162020

> <r_qp_QPpolrz>
    37.082

> <r_qp_QPlogPC16>
    11.030

> <r_qp_QPlogPoct>
    18.215

> <r_qp_QPlogPw>
     9.412

> <r_qp_QPlogPo/w>
     4.098

> <r_qp_QPlogS>
    -5.853

> <r_qp_CIQPlogS>
    -5.132

> <r_qp_QPlogHERG>
    -5.708

> <r_qp_QPPCaco>
  1675.835

> <r_qp_QPlogBB>
    -0.274

> <r_qp_QPPMDCK>
  1427.627

> <r_qp_QPlogKp>
    -1.939

> <r_qp_IP(eV)>
     8.577

> <r_qp_EA(eV)>
     0.894

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.632

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    63.197

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.00525335594386396

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,2721018
                    3D
 Structure written by MMmdl.
 42 45  0  0  1  0            999 V2000
   -3.3420    1.7444    0.1592 C   0  0  0  0  0  0
   -2.1990    0.9413    0.0759 C   0  0  0  0  0  0
   -2.2613   -0.4805    0.0296 C   0  0  0  0  0  0
   -3.5266   -1.0935    0.0760 C   0  0  0  0  0  0
   -4.6674   -0.2973    0.1598 C   0  0  0  0  0  0
   -4.5733    1.0907    0.1997 C   0  0  0  0  0  0
   -0.9076   -0.9716   -0.0551 C   0  0  0  0  0  0
   -0.0660    0.1514   -0.0455 C   0  0  0  0  0  0
   -0.8664    1.2737    0.0179 N   0  0  0  0  0  0
    1.3732    0.2247   -0.2003 C   0  0  0  0  0  0
    1.9394    1.3447    0.2936 N   0  0  0  0  0  0
    2.0105   -0.6826   -0.7370 O   0  0  0  0  0  0
    3.3649    1.6762    0.2472 C   0  0  0  0  0  0
    3.9220    1.9791   -1.1701 C   0  0  0  0  0  0
    5.4112    2.3781   -1.1774 C   0  0  0  0  0  0
    5.7216    3.5017   -0.1752 C   0  0  0  0  0  0
    5.2641    3.1239    1.2427 C   0  0  0  0  0  0
    3.7710    2.7442    1.2918 C   0  0  0  0  0  0
   -3.2836    2.8224    0.1914 H   0  0  0  0  0  0
   -3.6213   -2.1689    0.0499 H   0  0  0  0  0  0
   -5.6406   -0.7647    0.1956 H   0  0  0  0  0  0
   -5.4785    1.6765    0.2648 H   0  0  0  0  0  0
   -0.4775    2.2053    0.0097 H   0  0  0  0  0  0
    1.3348    2.0585    0.6721 H   0  0  0  0  0  0
    3.8944    0.7760    0.5702 H   0  0  0  0  0  0
    3.7834    1.1199   -1.8276 H   0  0  0  0  0  0
    3.3517    2.8024   -1.6032 H   0  0  0  0  0  0
    6.0184    1.5038   -0.9373 H   0  0  0  0  0  0
    5.7071    2.6844   -2.1816 H   0  0  0  0  0  0
    6.7910    3.7158   -0.1761 H   0  0  0  0  0  0
    5.2251    4.4214   -0.4888 H   0  0  0  0  0  0
    5.8620    2.2853    1.6032 H   0  0  0  0  0  0
    5.4590    3.9499    1.9276 H   0  0  0  0  0  0
    3.1915    3.6514    1.1120 H   0  0  0  0  0  0
    3.5197    2.4027    2.2973 H   0  0  0  0  0  0
   -1.1441   -3.3000   -1.0001 C   0  0  0  0  0  0
   -0.5380   -2.3883   -0.1244 C   0  0  0  0  0  0
    0.4007   -2.8610    0.6723 N   0  0  0  0  0  0
    0.6159   -4.5278    0.3656 S   0  0  0  0  0  0
   -0.6061   -4.5641   -0.8550 C   0  0  0  0  0  0
   -1.9257   -3.0488   -1.7021 H   0  0  0  0  0  0
   -0.8537   -5.4734   -1.3824 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 40  2  0  0  0
 36 37  1  0  0  0
 36 41  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 39 40  1  0  0  0
 40 42  1  0  0  0
M  END
> <s_m_entry_id>
7781

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34122.1636258102

> <r_psp_Prime_Solv_GB>
-5190.9866974199

> <r_psp_Prime_Coulomb>
-26474.9345268605

> <r_psp_Prime_vdW>
-4061.0619914854

> <r_psp_Prime_Covalent>
4422.95894530379

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2171.78335791078

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.103463449855

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.420355851249

> <r_psp_Prime_Bond_SGB>
49975.0445662888

> <r_psp_Prime_Angle_Covalent>
2227.25515139928

> <r_psp_Prime_Angle_SGB>
-21656.0543841593

> <r_psp_Prime_Torsion_Covalent>
1727.28343805326

> <r_psp_Prime_NB14_LJ>
4236.75475675267

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25569.8575923997

> <r_psp_Prime_NB14_SGB>
-15626.2302251432

> <r_psp_Prime_NBShort_LJ>
-7883.02812220335

> <r_psp_Prime_NBShort_Lipo>
-2171.78335791078

> <r_psp_Prime_NBShort_Elec>
-53064.0460249425

> <r_psp_Prime_NBShort_SGB>
18024.4434308866

> <r_psp_Prime_NBLong_LJ>
-414.788626034711

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.25390568228

> <r_psp_Prime_NBLong_SGB>
-1165.53129470127

> <r_psp_Prime_Self_SGB>
-34742.6587905915

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
705

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jM1tjSF1bY0hdc24zKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.488613

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,2721018-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1772

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.61459219127261

> <r_i_glide_ligand_efficiency>
-0.37454748657707

> <r_i_glide_ligand_efficiency_sa>
-1.06516322834966

> <r_i_glide_ligand_efficiency_ln>
-2.08308650465301

> <r_i_glide_gscore>
-8.61459219127261

> <r_i_glide_evdw>
-45.6751365661621

> <r_i_glide_ecoul>
-1.03378057479858

> <r_i_glide_energy>
-46.7089171409607

> <r_i_glide_einternal>
3.42394137382507

> <r_i_glide_emodel>
-60.1942870621545

> <i_i_glide_confnum>
62

> <i_i_glide_posenum>
372

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
2721018

> <s_rge_R1_s_m_title>
2721018

> <s_rge_R1_s_m_entry_id>
17477

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.772

> <s_rge_R1_s_m_smiles>
[*]c1ccsn1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
630

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
772

> <r_rge_R1_r_sd_MW>
85.1276

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
5

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
41.13

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.66

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
c1cnsc1

> <i_rge_R1_i_sd_canvasUID>
713

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
c1cnsc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
caff4090c1b8bb986ad76eed89b9c4cc3510d4abf15e4fd8417d2b93

> <i_psp_number_heavy_atoms>
23

> <r_psp_MMGBSA_dG_Bind>
-41.95760171445

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.98092741672372

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.51839883489902

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00585836667357853

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.0073422519918

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
26.2745927883761

> <r_psp_MMGBSA_dG_Bind_vdW>
-48.7564653022418

> <r_psp_Lig_Strain_Energy>
7.8608546214992

> <r_psp_Lig_Strain_Coulomb>
-0.221595490288223

> <r_psp_Lig_Strain_Covalent>
6.51859970301019

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.121565328666278

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.293406375875733

> <r_psp_Lig_Strain_vdW>
1.14887870423523

> <r_psp_Ligand_Energy>
15.0450166380052

> <r_psp_Ligand_Coulomb>
-10.037785500819

> <r_psp_Ligand_Covalent>
26.0340206474787

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.25138332130666

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.7095098456817

> <r_psp_Ligand_vdW>
11.0096746583339

> <r_psp_Complex_Energy>
-34122.1636258102

> <r_psp_Complex_Coulomb>
-26474.9345268605

> <r_psp_Complex_Covalent>
4422.95894530379

> <r_psp_Complex_Hbond>
-550.103463449855

> <r_psp_Complex_Lipo>
-2171.78335791078

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.9866974199

> <r_psp_Complex_vdW>
-4061.0619914854

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.8184563359027

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.75933192647426

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00585836667335116

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.128907580653

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
25.9811864125022

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.9053440064818

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.82424355280217

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.73636532920326

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.145728545052

> <r_i_glide_lipo>
-4.64142921806032

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.24219165172808

> <r_i_glide_erotb>
0.707852593043687

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
862

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   325.428

> <r_qp_dipole>
     6.846

> <r_qp_SASA>
   608.456

> <r_qp_FOSA>
   237.596

> <r_qp_FISA>
    65.541

> <r_qp_PISA>
   248.562

> <r_qp_WPSA>
    56.758

> <r_qp_volume>
  1048.061

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0447213

> <r_qp_ACxDN^.5/SA>
   0.0081349

> <r_qp_glob>
   0.8200876

> <r_qp_QPpolrz>
    36.879

> <r_qp_QPlogPC16>
    10.976

> <r_qp_QPlogPoct>
    17.494

> <r_qp_QPlogPw>
     9.275

> <r_qp_QPlogPo/w>
     4.243

> <r_qp_QPlogS>
    -5.847

> <r_qp_CIQPlogS>
    -5.132

> <r_qp_QPlogHERG>
    -5.629

> <r_qp_QPPCaco>
  2367.983

> <r_qp_QPlogBB>
    -0.067

> <r_qp_QPPMDCK>
  2569.975

> <r_qp_QPlogKp>
    -1.660

> <r_qp_IP(eV)>
     8.474

> <r_qp_EA(eV)>
     0.682

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.623

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    60.967

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.0101402977066568

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,2722146
                    3D
 Structure written by MMmdl.
 44 47  0  0  1  0            999 V2000
   -3.3583    1.7355    0.2939 C   0  0  0  0  0  0
   -2.2970    0.8300    0.1867 C   0  0  0  0  0  0
   -0.9358    1.2454    0.1461 C   0  0  0  0  0  0
   -0.6545    2.6205    0.2302 C   0  0  0  0  0  0
   -1.7086    3.5257    0.3398 C   0  0  0  0  0  0
   -3.0300    3.0891    0.3692 C   0  0  0  0  0  0
   -0.1271    0.0595    0.0226 C   0  0  0  0  0  0
   -1.0003   -1.0357    0.0240 C   0  0  0  0  0  0
   -2.2870   -0.5423    0.0990 N   0  0  0  0  0  0
   -0.7023   -2.4440   -0.1423 C   0  0  0  0  0  0
   -1.6584   -3.2836    0.3052 N   0  0  0  0  0  0
    0.3575   -2.8222   -0.6438 O   0  0  0  0  0  0
   -1.6095   -4.7459    0.2460 C   0  0  0  0  0  0
   -2.5759   -5.4240    1.2470 C   0  0  0  0  0  0
   -2.5517   -6.9641    1.1852 C   0  0  0  0  0  0
   -2.7382   -7.4929   -0.2461 C   0  0  0  0  0  0
   -1.6961   -6.8905   -1.2021 C   0  0  0  0  0  0
   -1.7037   -5.3490   -1.1814 C   0  0  0  0  0  0
   -4.3881    1.4105    0.3207 H   0  0  0  0  0  0
    0.3644    2.9778    0.2135 H   0  0  0  0  0  0
   -1.4973    4.5831    0.4043 H   0  0  0  0  0  0
   -3.8220    3.8189    0.4548 H   0  0  0  0  0  0
   -3.0919   -1.1515    0.0847 H   0  0  0  0  0  0
   -2.5188   -2.8867    0.6520 H   0  0  0  0  0  0
   -0.6159   -5.0275    0.6050 H   0  0  0  0  0  0
   -2.3513   -5.1017    2.2649 H   0  0  0  0  0  0
   -3.5944   -5.0978    1.0295 H   0  0  0  0  0  0
   -1.6023   -7.3259    1.5834 H   0  0  0  0  0  0
   -3.3263   -7.3725    1.8355 H   0  0  0  0  0  0
   -2.6639   -8.5810   -0.2533 H   0  0  0  0  0  0
   -3.7423   -7.2526   -0.5994 H   0  0  0  0  0  0
   -0.7032   -7.2489   -0.9255 H   0  0  0  0  0  0
   -1.8743   -7.2475   -2.2173 H   0  0  0  0  0  0
   -2.6322   -5.0114   -1.6448 H   0  0  0  0  0  0
   -0.8884   -4.9828   -1.8067 H   0  0  0  0  0  0
    1.6920    1.5681   -2.0962 C   0  0  0  0  0  0
    2.0960    0.7029   -0.9992 N   0  0  0  0  0  0
    1.3323    0.0413   -0.0617 C   0  0  0  0  0  0
    2.1180   -0.6244    0.7514 N   0  0  0  0  0  0
    3.4168   -0.3543    0.3297 N   0  0  0  0  0  0
    3.3947    0.4885   -0.7643 N   0  0  0  0  0  0
    0.6551    1.3679   -2.3674 H   0  0  0  0  0  0
    2.3227    1.3842   -2.9672 H   0  0  0  0  0  0
    1.7923    2.6096   -1.7898 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 40 41  2  0  0  0
M  END
> <s_m_entry_id>
7189

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34117.6895410622

> <r_psp_Prime_Solv_GB>
-5190.9446865151

> <r_psp_Prime_Coulomb>
-26474.0015532881

> <r_psp_Prime_vdW>
-4057.24283510715

> <r_psp_Prime_Covalent>
4421.5771081062

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2170.59848806016

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.226552210335

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.329615840162

> <r_psp_Prime_Bond_SGB>
49973.7515777244

> <r_psp_Prime_Angle_Covalent>
2224.40426084003

> <r_psp_Prime_Angle_SGB>
-21654.4787375297

> <r_psp_Prime_Torsion_Covalent>
1729.84323142601

> <r_psp_Prime_NB14_LJ>
4237.24367469958

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25586.3282074426

> <r_psp_Prime_NB14_SGB>
-15632.7088712709

> <r_psp_Prime_NBShort_LJ>
-7879.76365928057

> <r_psp_Prime_NBShort_Lipo>
-2170.59848806016

> <r_psp_Prime_NBShort_Elec>
-53077.9377049811

> <r_psp_Prime_NBShort_SGB>
18031.8520433409

> <r_psp_Prime_NBLong_LJ>
-414.722850526165

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.60794425037

> <r_psp_Prime_NBLong_SGB>
-1166.15008343485

> <r_psp_Prime_Self_SGB>
-34743.210615345

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
113

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKG4zW0NIM10pbm5uMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
37.144446

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,2722146-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1423

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.07407247153264

> <r_i_glide_ligand_efficiency>
-0.33641968631386

> <r_i_glide_ligand_efficiency_sa>
-0.970402295030238

> <r_i_glide_ligand_efficiency_ln>
-1.9324960374817

> <r_i_glide_gscore>
-8.07407247153264

> <r_i_glide_evdw>
-40.2793922424316

> <r_i_glide_ecoul>
-1.69131541252136

> <r_i_glide_energy>
-41.970707654953

> <r_i_glide_einternal>
2.42050051689148

> <r_i_glide_emodel>
-60.7714248681584

> <i_i_glide_confnum>
28

> <i_i_glide_posenum>
155

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
2722146

> <s_rge_R1_s_m_title>
2722146

> <s_rge_R1_s_m_entry_id>
17155

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.605

> <s_rge_R1_s_m_smiles>
[*]c1nnnn1C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
481

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
605

> <r_rge_R1_r_sd_MW>
84.08

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
3

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
43.6

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.2225

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cn1cnnn1

> <i_rge_R1_i_sd_canvasUID>
547

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cn1cnnn1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
270b30932f728933a186a4b498597ac79f7411d97860657c5821ff3e

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-37.7415627693408

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-8.09177316700516

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.14619009975559

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.128947127154333

> <r_psp_MMGBSA_dG_Bind_Lipo>
-18.9636797103208

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
30.9022642136815

> <r_psp_MMGBSA_dG_Bind_vdW>
-43.6056170782072

> <r_psp_Lig_Strain_Energy>
3.24537310127509

> <r_psp_Lig_Strain_Coulomb>
-0.43646480202095

> <r_psp_Lig_Strain_Covalent>
2.14639096786871

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0161353504390005

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.104787268821141

> <r_psp_Lig_Strain_vdW>
1.4467950170452

> <r_psp_Ligand_Energy>
15.3030624409749

> <r_psp_Ligand_Coulomb>
-6.99396617805683

> <r_psp_Ligand_Covalent>
29.0243921850355

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.11017601235853

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-15.2951703661923

> <r_psp_Ligand_vdW>
9.67798281254701

> <r_psp_Complex_Energy>
-34117.6895410622

> <r_psp_Complex_Coulomb>
-26474.0015532881

> <r_psp_Complex_Covalent>
4421.5771081062

> <r_psp_Complex_Hbond>
-550.226552210335

> <r_psp_Complex_Lipo>
-2170.59848806016

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.9446865151

> <r_psp_Complex_vdW>
-4057.24283510715

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-40.9869358705691

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-7.65530836502148

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.128947127154106

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-18.9475443598767

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
30.7974769448629

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-45.0524120952573

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.5725651153892

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.3588476730838

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.03328781817005

> <r_i_glide_lipo>
-3.73352019545791

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.78478108384526

> <r_i_glide_erotb>
0.711895731770319

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1766

> <i_qp_#stars>
2

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   324.385

> <r_qp_dipole>
    12.791

> <r_qp_SASA>
   616.314

> <r_qp_FOSA>
   308.639

> <r_qp_FISA>
   142.871

> <r_qp_PISA>
   164.803

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1064.567

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.1536764

> <r_qp_ACxDN^.5/SA>
   0.0126205

> <r_qp_glob>
   0.8181108

> <r_qp_QPpolrz>
    36.740

> <r_qp_QPlogPC16>
    10.691

> <r_qp_QPlogPoct>
    19.982

> <r_qp_QPlogPw>
    11.201

> <r_qp_QPlogPo/w>
     2.726

> <r_qp_QPlogS>
    -5.149

> <r_qp_CIQPlogS>
    -4.397

> <r_qp_QPlogHERG>
    -5.261

> <r_qp_QPPCaco>
   437.577

> <r_qp_QPlogBB>
    -0.980

> <r_qp_QPPMDCK>
   202.476

> <r_qp_QPlogKp>
    -3.380

> <r_qp_IP(eV)>
     8.926

> <r_qp_EA(eV)>
     0.968

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.330

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    90.177

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   100.174

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.000958818961363275

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,2722737
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.3706   -1.8111    0.0500 C   0  0  0  0  0  0
   -2.2953   -0.9167    0.0044 C   0  0  0  0  0  0
   -0.9493   -1.3546   -0.1502 C   0  0  0  0  0  0
   -0.6920   -2.7316   -0.2569 C   0  0  0  0  0  0
   -1.7624   -3.6229   -0.2117 C   0  0  0  0  0  0
   -3.0706   -3.1692   -0.0623 C   0  0  0  0  0  0
   -0.1420   -0.1696   -0.1547 C   0  0  0  0  0  0
   -0.9662    0.9476   -0.0038 C   0  0  0  0  0  0
   -2.2562    0.4605    0.0947 N   0  0  0  0  0  0
   -0.6132    2.3500    0.1080 C   0  0  0  0  0  0
   -1.6503    3.2084    0.0308 N   0  0  0  0  0  0
    0.5549    2.7066    0.2698 O   0  0  0  0  0  0
   -1.5606    4.6685    0.1022 C   0  0  0  0  0  0
   -0.8579    5.3440   -1.1064 C   0  0  0  0  0  0
   -0.8299    6.8832   -1.0258 C   0  0  0  0  0  0
   -2.2199    7.4796   -0.7525 C   0  0  0  0  0  0
   -2.8448    6.8756    0.5153 C   0  0  0  0  0  0
   -2.9110    5.3368    0.4568 C   0  0  0  0  0  0
   -4.3903   -1.4750    0.1683 H   0  0  0  0  0  0
    0.3178   -3.0972   -0.3727 H   0  0  0  0  0  0
   -1.5752   -4.6837   -0.2945 H   0  0  0  0  0  0
   -3.8750   -3.8896   -0.0312 H   0  0  0  0  0  0
   -3.0458    1.0756    0.2258 H   0  0  0  0  0  0
   -2.5592    2.8365   -0.2010 H   0  0  0  0  0  0
   -0.9226    4.8894    0.9620 H   0  0  0  0  0  0
    0.1641    4.9773   -1.2098 H   0  0  0  0  0  0
   -1.3856    5.0658   -2.0199 H   0  0  0  0  0  0
   -0.1437    7.1902   -0.2347 H   0  0  0  0  0  0
   -0.4258    7.2938   -1.9519 H   0  0  0  0  0  0
   -2.1464    8.5631   -0.6502 H   0  0  0  0  0  0
   -2.8726    7.2963   -1.6074 H   0  0  0  0  0  0
   -2.2607    7.1792    1.3856 H   0  0  0  0  0  0
   -3.8452    7.2829    0.6661 H   0  0  0  0  0  0
   -3.6486    5.0641   -0.2999 H   0  0  0  0  0  0
   -3.2809    4.9562    1.4101 H   0  0  0  0  0  0
    1.2353    0.2712    2.8161 O   0  0  0  0  0  0
    1.7975   -0.8400    2.1500 C   0  0  0  0  0  0
    2.1543   -0.4632    0.7253 C   0  0  0  0  0  0
    3.3726   -0.3347    0.0758 C   0  0  0  0  0  0
    3.0730    0.0276   -1.2395 C   0  0  0  0  0  0
    1.7812    0.1190   -1.4450 N   0  0  0  0  0  0
    1.2299   -0.1749   -0.2581 N   0  0  0  0  0  0
    1.0257    0.0153    3.7171 H   0  0  0  0  0  0
    2.6770   -1.1636    2.7068 H   0  0  0  0  0  0
    1.0891   -1.6681    2.1829 H   0  0  0  0  0  0
    4.3545   -0.4808    0.5012 H   0  0  0  0  0  0
    3.7880    0.2161   -2.0267 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 42  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 40 41  2  0  0  0
 40 47  1  0  0  0
 41 42  1  0  0  0
M  END
> <s_m_entry_id>
7397

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34117.0291519136

> <r_psp_Prime_Solv_GB>
-5191.90595022031

> <r_psp_Prime_Coulomb>
-26468.8307332876

> <r_psp_Prime_vdW>
-4057.90473811939

> <r_psp_Prime_Covalent>
4419.82328248896

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2171.84300242668

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.115476361045

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.080496114662

> <r_psp_Prime_Bond_SGB>
49982.683379163

> <r_psp_Prime_Angle_Covalent>
2222.81441897505

> <r_psp_Prime_Angle_SGB>
-21651.4022641072

> <r_psp_Prime_Torsion_Covalent>
1729.92836739925

> <r_psp_Prime_NB14_LJ>
4236.96146598529

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25593.4143792719

> <r_psp_Prime_NB14_SGB>
-15635.4101356134

> <r_psp_Prime_NBShort_LJ>
-7880.03733462068

> <r_psp_Prime_NBShort_Lipo>
-2171.84300242668

> <r_psp_Prime_NBShort_Elec>
-53081.551710018

> <r_psp_Prime_NBShort_SGB>
18030.5648656887

> <r_psp_Prime_NBLong_LJ>
-414.828869483999

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.30659745852

> <r_psp_Prime_NBLong_SGB>
-1167.11416859231

> <r_psp_Prime_Self_SGB>
-34751.227626759

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
321

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W09IXVtDSDJdYzFbY0hdW2NIXW5uMS1jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.401333

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,2722737-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
160

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.60089244293949

> <r_i_glide_ligand_efficiency>
-0.34403569771758

> <r_i_glide_ligand_efficiency_sa>
-1.00596648162528

> <r_i_glide_ligand_efficiency_ln>
-2.03866925692419

> <r_i_glide_gscore>
-8.60089244293949

> <r_i_glide_evdw>
-42.8270835876465

> <r_i_glide_ecoul>
-2.19266295433044

> <r_i_glide_energy>
-45.0197465419769

> <r_i_glide_einternal>
2.62248635292053

> <r_i_glide_emodel>
-66.9444511001917

> <i_i_glide_confnum>
115

> <i_i_glide_posenum>
330

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
2722737

> <s_rge_R1_s_m_title>
2722737

> <s_rge_R1_s_m_entry_id>
16086

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.104

> <s_rge_R1_s_m_smiles>
[*]n1nccc1CO

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
47

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
104

> <r_rge_R1_r_sd_MW>
98.1032

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
48.91

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.586

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCc1ccn[nH]1

> <i_rge_R1_i_sd_canvasUID>
52

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCc1ccn[nH]1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
09f871643de679825c8db081eea79af0d96a7b94ffe4bc421745e844

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-41.2489247382327

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.42247720126034

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.07838334582266

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0178712778638328

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.2279292002549

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
26.4024727357428

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.0615031403245

> <r_psp_Lig_Strain_Energy>
3.68850106330973

> <r_psp_Lig_Strain_Coulomb>
1.54341844742806

> <r_psp_Lig_Strain_Covalent>
2.07858421393642

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0064423121711259

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.231950233900449

> <r_psp_Lig_Strain_vdW>
-0.17189414412627

> <r_psp_Ligand_Energy>
19.4708135584211

> <r_psp_Ligand_Coulomb>
-5.49244214332104

> <r_psp_Ligand_Covalent>
27.3383733217285

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.09044088894677

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.7566425934617

> <r_psp_Ligand_vdW>
10.4719658624221

> <r_psp_Complex_Energy>
-34117.0291519136

> <r_psp_Complex_Coulomb>
-26468.8307332876

> <r_psp_Complex_Covalent>
4419.82328248896

> <r_psp_Complex_Hbond>
-550.115476361045

> <r_psp_Complex_Lipo>
-2171.84300242668

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5191.90595022031

> <r_psp_Complex_vdW>
-4057.90473811939

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-44.9374258014868

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.9658956487292

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0178712778636054

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.2343715124211

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
26.1705225018441

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-44.8896089962027

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.64995698952931

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.47493548429397

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.77723129348595

> <r_i_glide_lipo>
-4.54052324481025

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.41582463192006

> <r_i_glide_erotb>
0.825709056322713

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
890

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   338.408

> <r_qp_dipole>
     8.458

> <r_qp_SASA>
   629.740

> <r_qp_FOSA>
   280.268

> <r_qp_FISA>
    97.156

> <r_qp_PISA>
   252.317

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1106.561

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.200

> <r_qp_dip^2/V>
   0.0646564

> <r_qp_ACxDN^.5/SA>
   0.0143022

> <r_qp_glob>
   0.8215873

> <r_qp_QPpolrz>
    37.972

> <r_qp_QPlogPC16>
    11.623

> <r_qp_QPlogPoct>
    20.357

> <r_qp_QPlogPw>
    12.245

> <r_qp_QPlogPo/w>
     3.340

> <r_qp_QPlogS>
    -5.002

> <r_qp_CIQPlogS>
    -4.693

> <r_qp_QPlogHERG>
    -5.622

> <r_qp_QPPCaco>
  1187.333

> <r_qp_QPlogBB>
    -0.637

> <r_qp_QPPMDCK>
   595.599

> <r_qp_QPlogKp>
    -2.037

> <r_qp_IP(eV)>
     8.712

> <r_qp_EA(eV)>
     0.722

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.335

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    87.481

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0309408400123253

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,2722737
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.3518    1.7555    0.2444 C   0  0  0  0  0  0
   -2.2908    0.8475    0.1549 C   0  0  0  0  0  0
   -0.9463    1.2586   -0.0682 C   0  0  0  0  0  0
   -0.6841    2.6326   -0.2145 C   0  0  0  0  0  0
   -1.7383    3.5401   -0.1283 C   0  0  0  0  0  0
   -3.0419    3.1075    0.0977 C   0  0  0  0  0  0
   -0.1306    0.0711   -0.0926 C   0  0  0  0  0  0
   -0.9890   -1.0217    0.0867 C   0  0  0  0  0  0
   -2.2662   -0.5241    0.2511 N   0  0  0  0  0  0
   -0.6681   -2.4309    0.2043 C   0  0  0  0  0  0
   -1.7075   -3.2690    0.0131 N   0  0  0  0  0  0
    0.4731   -2.8116    0.4687 O   0  0  0  0  0  0
   -1.6474   -4.7315    0.0597 C   0  0  0  0  0  0
   -3.0334   -5.3847    0.2806 C   0  0  0  0  0  0
   -2.9953   -6.9253    0.3078 C   0  0  0  0  0  0
   -2.2749   -7.5097   -0.9178 C   0  0  0  0  0  0
   -0.8570   -6.9325   -1.0569 C   0  0  0  0  0  0
   -0.8517   -5.3915   -1.0988 C   0  0  0  0  0  0
   -4.3684    1.4339    0.4175 H   0  0  0  0  0  0
    0.3206    2.9869   -0.3921 H   0  0  0  0  0  0
   -1.5413    4.5965   -0.2387 H   0  0  0  0  0  0
   -3.8347    3.8387    0.1592 H   0  0  0  0  0  0
   -3.0549   -1.1303    0.4236 H   0  0  0  0  0  0
   -2.5847   -2.8757   -0.2938 H   0  0  0  0  0  0
   -1.0908   -4.9823    0.9666 H   0  0  0  0  0  0
   -3.4786   -5.0197    1.2075 H   0  0  0  0  0  0
   -3.6988   -5.0829   -0.5302 H   0  0  0  0  0  0
   -2.4911   -7.2583    1.2165 H   0  0  0  0  0  0
   -4.0107   -7.3201    0.3642 H   0  0  0  0  0  0
   -2.2278   -8.5965   -0.8378 H   0  0  0  0  0  0
   -2.8497   -7.2944   -1.8199 H   0  0  0  0  0  0
   -0.2458   -7.2720   -0.2193 H   0  0  0  0  0  0
   -0.3826   -7.3277   -1.9560 H   0  0  0  0  0  0
   -1.2910   -5.0807   -2.0480 H   0  0  0  0  0  0
    0.1816   -5.0419   -1.1006 H   0  0  0  0  0  0
    2.9606    1.2102    2.6803 O   0  0  0  0  0  0
    2.2313    1.7258    1.5861 C   0  0  0  0  0  0
    2.2884    0.7563    0.4236 C   0  0  0  0  0  0
    1.3164    0.0549   -0.2845 C   0  0  0  0  0  0
    2.0361   -0.6779   -1.2407 C   0  0  0  0  0  0
    3.3293   -0.4716   -1.1812 N   0  0  0  0  0  0
    3.4682    0.3980   -0.1785 N   0  0  0  0  0  0
    4.3753    0.7388    0.1057 H   0  0  0  0  0  0
    2.8874    1.8247    3.4144 H   0  0  0  0  0  0
    1.2075    1.9024    1.9156 H   0  0  0  0  0  0
    2.6421    2.6986    1.3155 H   0  0  0  0  0  0
    1.6091   -1.3489   -1.9715 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 45  1  0  0  0
 37 46  1  0  0  0
 38 42  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 40 41  2  0  0  0
 40 47  1  0  0  0
 41 42  1  0  0  0
 42 43  1  0  0  0
M  END
> <s_m_entry_id>
7148

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34120.6748227439

> <r_psp_Prime_Solv_GB>
-5191.30429900812

> <r_psp_Prime_Coulomb>
-26466.8976894741

> <r_psp_Prime_vdW>
-4061.47338927879

> <r_psp_Prime_Covalent>
4421.07748412648

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.72309385841

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.10130126348

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.110235553647

> <r_psp_Prime_Bond_SGB>
49980.7256794547

> <r_psp_Prime_Angle_Covalent>
2223.11186544957

> <r_psp_Prime_Angle_SGB>
-21648.7989532728

> <r_psp_Prime_Torsion_Covalent>
1730.85538312326

> <r_psp_Prime_NB14_LJ>
4237.87170688165

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25578.883168761

> <r_psp_Prime_NB14_SGB>
-15630.9939203005

> <r_psp_Prime_NBShort_LJ>
-7884.63413733566

> <r_psp_Prime_NBShort_Lipo>
-2175.72309385841

> <r_psp_Prime_NBShort_Elec>
-53063.3737566132

> <r_psp_Prime_NBShort_SGB>
18026.7080188598

> <r_psp_Prime_NBLong_LJ>
-414.710958824787

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.59289837812

> <r_psp_Prime_NBLong_SGB>
-1165.97462523021

> <r_psp_Prime_Self_SGB>
-34752.9704985191

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
72

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKGMzW0NIMl1bT0hdKVtjSF1uW25IXTMpYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
33.522949

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,2722737-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
158

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.5810791618077

> <r_i_glide_ligand_efficiency>
-0.343243166472308

> <r_i_glide_ligand_efficiency_sa>
-1.00364910620851

> <r_i_glide_ligand_efficiency_ln>
-2.03397291553984

> <r_i_glide_gscore>
-8.5810791618077

> <r_i_glide_evdw>
-44.6095008850098

> <r_i_glide_ecoul>
-0.771809756755829

> <r_i_glide_energy>
-45.3813106417656

> <r_i_glide_einternal>
1.62948262691498

> <r_i_glide_emodel>
-66.6179367719243

> <i_i_glide_confnum>
151

> <i_i_glide_posenum>
304

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
2722737

> <s_rge_R1_s_m_title>
2722737

> <s_rge_R1_s_m_entry_id>
16084

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.104

> <s_rge_R1_s_m_smiles>
[*]c1c(CO)[nH]nc1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
47

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
104

> <r_rge_R1_r_sd_MW>
98.1032

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
48.91

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.586

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCc1ccn[nH]1

> <i_rge_R1_i_sd_canvasUID>
52

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCc1ccn[nH]1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
543db2c4cf7503de0c0224132fe5f2590d299302373099815f93baf0

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-42.9399558425503

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.6736679115711

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.56098491854209

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00369618029856156

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.4011387376581

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
27.2476035095251

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.6700414409966

> <r_psp_Lig_Strain_Energy>
6.92404736027089

> <r_psp_Lig_Strain_Coulomb>
-0.238029891262421

> <r_psp_Lig_Strain_Covalent>
5.56118578665608

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.133987595184471

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.366336215570243

> <r_psp_Lig_Strain_vdW>
1.83324008526304

> <r_psp_Ligand_Energy>
17.5161738324115

> <r_psp_Ligand_Coulomb>
-3.30820761947921

> <r_psp_Ligand_Covalent>
25.1099733865263

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.7973227832723

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.0001221550583

> <r_psp_Ligand_vdW>
9.51185300369495

> <r_psp_Complex_Energy>
-34120.6748227439

> <r_psp_Complex_Coulomb>
-26466.8976894741

> <r_psp_Complex_Covalent>
4421.07748412648

> <r_psp_Complex_Hbond>
-550.10130126348

> <r_psp_Complex_Lipo>
-2175.72309385841

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5191.30429900812

> <r_psp_Complex_vdW>
-4061.47338927879

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.8640032027688

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.43563802034987

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00369618029833418

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.5351263328375

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
27.6139397250972

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.5032815262643

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.71759823370201

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.57639735055302

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.1780563413221

> <r_i_glide_lipo>
-4.97517612017697

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.08536559018958

> <r_i_glide_erotb>
0.825709056322713

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
929

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   338.408

> <r_qp_dipole>
     7.247

> <r_qp_SASA>
   630.401

> <r_qp_FOSA>
   271.315

> <r_qp_FISA>
   165.659

> <r_qp_PISA>
   193.427

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1100.082

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     5.200

> <r_qp_dip^2/V>
   0.0477434

> <r_qp_ACxDN^.5/SA>
   0.0164974

> <r_qp_glob>
   0.8175193

> <r_qp_QPpolrz>
    37.150

> <r_qp_QPlogPC16>
    11.853

> <r_qp_QPlogPoct>
    21.519

> <r_qp_QPlogPw>
    13.777

> <r_qp_QPlogPo/w>
     2.552

> <r_qp_QPlogS>
    -4.832

> <r_qp_CIQPlogS>
    -4.587

> <r_qp_QPlogHERG>
    -5.407

> <r_qp_QPPCaco>
   266.044

> <r_qp_QPlogBB>
    -1.330

> <r_qp_QPPMDCK>
   118.248

> <r_qp_QPlogKp>
    -3.507

> <r_qp_IP(eV)>
     8.233

> <r_qp_EA(eV)>
     0.456

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.227

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    85.289

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   101.106

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0015495209164874

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,2722737
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.3205   -1.6978    0.0948 C   0  0  0  0  0  0
   -2.2590   -0.7872    0.0456 C   0  0  0  0  0  0
   -0.8953   -1.1968    0.0394 C   0  0  0  0  0  0
   -0.6140   -2.5742    0.0920 C   0  0  0  0  0  0
   -1.6679   -3.4844    0.1435 C   0  0  0  0  0  0
   -2.9909   -3.0522    0.1434 C   0  0  0  0  0  0
   -0.0844   -0.0053   -0.0195 C   0  0  0  0  0  0
   -0.9663    1.0866   -0.0355 C   0  0  0  0  0  0
   -2.2520    0.5861   -0.0102 N   0  0  0  0  0  0
   -0.6822    2.5002   -0.1827 C   0  0  0  0  0  0
   -1.6384    3.3232    0.2948 N   0  0  0  0  0  0
    0.3630    2.8969   -0.6998 O   0  0  0  0  0  0
   -1.6062    4.7868    0.2530 C   0  0  0  0  0  0
   -1.7383    5.4060   -1.1644 C   0  0  0  0  0  0
   -1.7465    6.9476   -1.1675 C   0  0  0  0  0  0
   -2.7706    7.5290   -0.1795 C   0  0  0  0  0  0
   -2.5455    6.9846    1.2402 C   0  0  0  0  0  0
   -2.5567    5.4437    1.2830 C   0  0  0  0  0  0
   -4.3516   -1.3760    0.0957 H   0  0  0  0  0  0
    0.4053   -2.9311    0.0956 H   0  0  0  0  0  0
   -1.4545   -4.5426    0.1843 H   0  0  0  0  0  0
   -3.7829   -3.7858    0.1825 H   0  0  0  0  0  0
   -3.0590    1.1920   -0.0430 H   0  0  0  0  0  0
   -2.4869    2.9118    0.6543 H   0  0  0  0  0  0
   -0.6078    5.0743    0.5935 H   0  0  0  0  0  0
   -0.9336    5.0553   -1.8117 H   0  0  0  0  0  0
   -2.6732    5.0641   -1.6113 H   0  0  0  0  0  0
   -0.7508    7.3133   -0.9115 H   0  0  0  0  0  0
   -1.9530    7.3144   -2.1736 H   0  0  0  0  0  0
   -2.7059    8.6178   -0.1747 H   0  0  0  0  0  0
   -3.7808    7.2842   -0.5110 H   0  0  0  0  0  0
   -1.5893    7.3489    1.6192 H   0  0  0  0  0  0
   -3.3071    7.3792    1.9136 H   0  0  0  0  0  0
   -3.5768    5.1117    1.0826 H   0  0  0  0  0  0
   -2.3083    5.1100    2.2916 H   0  0  0  0  0  0
    5.5684   -1.5700    0.1094 O   0  0  0  0  0  0
    4.8594   -0.9987   -0.9704 C   0  0  0  0  0  0
    3.5147   -0.4951   -0.4955 C   0  0  0  0  0  0
    2.2101   -0.8508   -0.7926 C   0  0  0  0  0  0
    1.3805   -0.0021   -0.0445 C   0  0  0  0  0  0
    2.0940    0.8344    0.6783 N   0  0  0  0  0  0
    3.3660    0.5364    0.3949 N   0  0  0  0  0  0
    4.1342    1.0360    0.8185 H   0  0  0  0  0  0
    6.4102   -1.8973   -0.2163 H   0  0  0  0  0  0
    5.4587   -0.1953   -1.3995 H   0  0  0  0  0  0
    4.7495   -1.7539   -1.7491 H   0  0  0  0  0  0
    1.8947   -1.6293   -1.4715 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 45  1  0  0  0
 37 46  1  0  0  0
 38 42  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 39 47  1  0  0  0
 40 41  2  0  0  0
 41 42  1  0  0  0
 42 43  1  0  0  0
M  END
> <s_m_entry_id>
7198

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34130.3990427327

> <r_psp_Prime_Solv_GB>
-5185.58752653871

> <r_psp_Prime_Coulomb>
-26482.0978120384

> <r_psp_Prime_vdW>
-4064.5773294416

> <r_psp_Prime_Covalent>
4423.07179651102

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.90518534555

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-551.050451891897

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.199008847422

> <r_psp_Prime_Bond_SGB>
49975.2480900992

> <r_psp_Prime_Angle_Covalent>
2223.15590269798

> <r_psp_Prime_Angle_SGB>
-21650.4493338309

> <r_psp_Prime_Torsion_Covalent>
1732.71688496562

> <r_psp_Prime_NB14_LJ>
4236.57117447454

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25578.9734102378

> <r_psp_Prime_NB14_SGB>
-15627.2181081846

> <r_psp_Prime_NBShort_LJ>
-7886.37404431541

> <r_psp_Prime_NBShort_Lipo>
-2173.90518534555

> <r_psp_Prime_NBShort_Elec>
-53080.084530454

> <r_psp_Prime_NBShort_SGB>
18024.4191240047

> <r_psp_Prime_NBLong_LJ>
-414.77445960073

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.01330817776

> <r_psp_Prime_NBLong_SGB>
-1160.85301240137

> <r_psp_Prime_Self_SGB>
-34746.7342862258

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
122

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKG5bbkhdMylbY0hdYzNbQ0gyXVtPSF0pYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.622781

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,2722737-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
159

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.81185059598847

> <r_i_glide_ligand_efficiency>
-0.352474023839539

> <r_i_glide_ligand_efficiency_sa>
-1.03064029686024

> <r_i_glide_ligand_efficiency_ln>
-2.0886726611025

> <r_i_glide_gscore>
-8.81185059598847

> <r_i_glide_evdw>
-47.7188911437988

> <r_i_glide_ecoul>
-3.56213116645813

> <r_i_glide_energy>
-51.281022310257

> <r_i_glide_einternal>
2.43272256851196

> <r_i_glide_emodel>
-74.7066176629553

> <i_i_glide_confnum>
292

> <i_i_glide_posenum>
336

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
2722737

> <s_rge_R1_s_m_title>
2722737

> <s_rge_R1_s_m_entry_id>
16085

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.104

> <s_rge_R1_s_m_smiles>
[*]c1cc([nH]n1)CO

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
47

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
104

> <r_rge_R1_r_sd_MW>
98.1032

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
48.91

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.586

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCc1ccn[nH]1

> <i_rge_R1_i_sd_canvasUID>
52

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCc1ccn[nH]1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
a2fe6810a7ceb3d6fb49afa080412cb5006ee56eed8b1a79d9255a2e

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-44.7765004810863

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-13.6645123711351

> <r_psp_MMGBSA_dG_Bind_Covalent>
7.39363423470877

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.952846808715776

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.0146731426889

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
35.8064609271096

> <r_psp_MMGBSA_dG_Bind_vdW>
-51.3445633202632

> <r_psp_Lig_Strain_Energy>
7.608478818566

> <r_psp_Lig_Strain_Coulomb>
-0.97798716098746

> <r_psp_Lig_Strain_Covalent>
7.39383510282275

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.00791250366475604

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.603411106434407

> <r_psp_Lig_Strain_vdW>
0.581307266631516

> <r_psp_Ligand_Energy>
9.62849848218957

> <r_psp_Ligand_Coulomb>
-9.51748572425808

> <r_psp_Ligand_Covalent>
25.2716364549046

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.36587986537705

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-14.8422071032346

> <r_psp_Ligand_vdW>
10.0824347201547

> <r_psp_Complex_Energy>
-34130.3990427327

> <r_psp_Complex_Coulomb>
-26482.0978120384

> <r_psp_Complex_Covalent>
4423.07179651102

> <r_psp_Complex_Hbond>
-551.050451891897

> <r_psp_Complex_Lipo>
-2173.90518534555

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5185.58752653871

> <r_psp_Complex_vdW>
-4064.5773294416

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-52.384979299597

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-12.6865252101852

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.952846808715549

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.0225856463485

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
35.2030498206768

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-51.9258705868992

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.79106001924345

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.68659002886518

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.6133724574567

> <r_i_glide_lipo>
-4.66480705819948

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.05248836195304

> <r_i_glide_erotb>
0.825709056322713

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
551

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   338.408

> <r_qp_dipole>
     1.771

> <r_qp_SASA>
   649.126

> <r_qp_FOSA>
   294.595

> <r_qp_FISA>
   149.538

> <r_qp_PISA>
   204.993

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1114.976

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     5.200

> <r_qp_dip^2/V>
   0.0028135

> <r_qp_ACxDN^.5/SA>
   0.0160215

> <r_qp_glob>
   0.8010868

> <r_qp_QPpolrz>
    37.857

> <r_qp_QPlogPC16>
    11.967

> <r_qp_QPlogPoct>
    21.028

> <r_qp_QPlogPw>
    13.791

> <r_qp_QPlogPo/w>
     2.753

> <r_qp_QPlogS>
    -5.139

> <r_qp_CIQPlogS>
    -4.587

> <r_qp_QPlogHERG>
    -5.728

> <r_qp_QPPCaco>
   378.295

> <r_qp_QPlogBB>
    -1.231

> <r_qp_QPPMDCK>
   172.996

> <r_qp_QPlogKp>
    -3.169

> <r_qp_IP(eV)>
     8.136

> <r_qp_EA(eV)>
     0.307

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.250

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    89.203

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    99.146

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00166259731513856

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,2722737
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.2080   -1.2873    0.8760 C   0  0  0  0  0  0
   -2.0784   -0.5309    0.5447 C   0  0  0  0  0  0
   -0.9043   -1.1147   -0.0119 C   0  0  0  0  0  0
   -0.8894   -2.5006   -0.2462 C   0  0  0  0  0  0
   -2.0134   -3.2562    0.0832 C   0  0  0  0  0  0
   -3.1446   -2.6597    0.6334 C   0  0  0  0  0  0
    0.0385   -0.0456   -0.2142 C   0  0  0  0  0  0
   -0.5687    1.1414    0.2056 C   0  0  0  0  0  0
   -1.8330    0.8206    0.6491 N   0  0  0  0  0  0
   -0.0833    2.5035    0.2043 C   0  0  0  0  0  0
    1.2028    2.6432   -0.1665 N   0  0  0  0  0  0
   -0.8103    3.4462    0.5256 O   0  0  0  0  0  0
    1.9591    3.8951   -0.2131 C   0  0  0  0  0  0
    2.2220    4.5550    1.1677 C   0  0  0  0  0  0
    3.0785    5.8339    1.0923 C   0  0  0  0  0  0
    4.3721    5.6225    0.2900 C   0  0  0  0  0  0
    4.0696    5.0879   -1.1189 C   0  0  0  0  0  0
    3.2354    3.7927   -1.0831 C   0  0  0  0  0  0
   -4.0946   -0.8375    1.2982 H   0  0  0  0  0  0
   -0.0225   -2.9798   -0.6763 H   0  0  0  0  0  0
   -2.0078   -4.3221   -0.0925 H   0  0  0  0  0  0
   -3.9979   -3.2765    0.8752 H   0  0  0  0  0  0
   -2.4654    1.5258    0.9996 H   0  0  0  0  0  0
    1.7310    1.8015   -0.3477 H   0  0  0  0  0  0
    1.3286    4.6084   -0.7500 H   0  0  0  0  0  0
    1.2809    4.7884    1.6668 H   0  0  0  0  0  0
    2.7470    3.8415    1.8035 H   0  0  0  0  0  0
    2.4944    6.6322    0.6317 H   0  0  0  0  0  0
    3.3182    6.1778    2.0993 H   0  0  0  0  0  0
    4.9244    6.5605    0.2214 H   0  0  0  0  0  0
    5.0213    4.9218    0.8176 H   0  0  0  0  0  0
    3.5314    5.8484   -1.6869 H   0  0  0  0  0  0
    5.0020    4.9122   -1.6568 H   0  0  0  0  0  0
    3.8722    3.0025   -0.6828 H   0  0  0  0  0  0
    2.9754    3.5031   -2.1024 H   0  0  0  0  0  0
    1.2989   -0.1664   -0.7440 O   0  0  0  0  0  0
    2.2051   -0.9209    0.0581 C   0  0  0  0  0  0
    2.8009   -0.0470    1.1421 C   0  0  0  0  0  0
    2.3811    0.3062    2.4138 C   0  0  0  0  0  0
    3.3575    1.1766    2.9079 C   0  0  0  0  0  0
    4.3222    1.3839    2.0432 N   0  0  0  0  0  0
    3.9750    0.6443    0.9842 N   0  0  0  0  0  0
    4.5423    0.6157    0.1492 H   0  0  0  0  0  0
    1.7681   -1.8307    0.4723 H   0  0  0  0  0  0
    2.9862   -1.2801   -0.6124 H   0  0  0  0  0  0
    1.4817   -0.0190    2.9156 H   0  0  0  0  0  0
    3.3534    1.6518    3.8778 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 42  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 40 41  2  0  0  0
 40 47  1  0  0  0
 41 42  1  0  0  0
 42 43  1  0  0  0
M  END
> <s_m_entry_id>
7393

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34123.8618492154

> <r_psp_Prime_Solv_GB>
-5189.63615853976

> <r_psp_Prime_Coulomb>
-26469.436525163

> <r_psp_Prime_vdW>
-4065.8040710285

> <r_psp_Prime_Covalent>
4421.99619955494

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2174.11258276591

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.615535929575

> <r_psp_Prime_Packing>
-55.8452837833408

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.039247971005

> <r_psp_Prime_Bond_SGB>
49964.661632844

> <r_psp_Prime_Angle_Covalent>
2222.17938192113

> <r_psp_Prime_Angle_SGB>
-21645.2478967969

> <r_psp_Prime_Torsion_Covalent>
1732.77756966281

> <r_psp_Prime_NB14_LJ>
4236.7000151352

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25557.7715703712

> <r_psp_Prime_NB14_SGB>
-15621.6740898053

> <r_psp_Prime_NBShort_LJ>
-7887.52930801015

> <r_psp_Prime_NBShort_Lipo>
-2174.11258276591

> <r_psp_Prime_NBShort_Elec>
-53045.5574695702

> <r_psp_Prime_NBShort_SGB>
18015.0467296241

> <r_psp_Prime_NBLong_LJ>
-414.974778153557

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.34937403609

> <r_psp_Prime_NBLong_SGB>
-1162.48535277527

> <r_psp_Prime_Self_SGB>
-34739.9371816304

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
317

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W25IXTFuW2NIXVtjSF1jMVtDSDJdT2MoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0007

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0007

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
29.449948

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,2722737-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
157

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-9.46556038078785

> <r_i_glide_ligand_efficiency>
-0.378622415231514

> <r_i_glide_ligand_efficiency_sa>
-1.10709865703407

> <r_i_glide_ligand_efficiency_ln>
-2.24362147020138

> <r_i_glide_gscore>
-9.46556038078785

> <r_i_glide_evdw>
-47.7358322143555

> <r_i_glide_ecoul>
-2.63172793388367

> <r_i_glide_energy>
-50.3675601482391

> <r_i_glide_einternal>
3.95308923721313

> <r_i_glide_emodel>
-76.8526150967077

> <i_i_glide_confnum>
86

> <i_i_glide_posenum>
391

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
2722737

> <s_rge_R1_s_m_title>
2722737

> <s_rge_R1_s_m_entry_id>
16083

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.104

> <s_rge_R1_s_m_smiles>
[*]OCc1ccn[nH]1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
47

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
104

> <r_rge_R1_r_sd_MW>
98.1032

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
48.91

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.586

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCc1ccn[nH]1

> <i_rge_R1_i_sd_canvasUID>
52

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCc1ccn[nH]1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
daa0a4e26fcbef2e1099b3b6d5c836aa4099e7c24eb0295cf2e3b6ad

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-45.0667604123519

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-1.28537145139489

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.07450762003646

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.517930846394279

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.3066712956684

> <r_psp_MMGBSA_dG_Bind_Packing>
-0.000641356131851012

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
27.8716979293085

> <r_psp_MMGBSA_dG_Bind_vdW>
-53.9023510120228

> <r_psp_Lig_Strain_Energy>
11.1496853457773

> <r_psp_Lig_Strain_Coulomb>
8.68314796312756

> <r_psp_Lig_Strain_Covalent>
5.07470848815012

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0562088989112388

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-2.18721806647289

> <r_psp_Lig_Strain_vdW>
-0.477161937938742

> <r_psp_Ligand_Energy>
16.4559519307021

> <r_psp_Ligand_Coulomb>
-9.23533976856499

> <r_psp_Ligand_Covalent>
26.5151661134949

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.28127913276187

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.9560761064792

> <r_psp_Ligand_vdW>
11.4134808250133

> <r_psp_Complex_Energy>
-34123.8618492154

> <r_psp_Complex_Coulomb>
-26469.436525163

> <r_psp_Complex_Covalent>
4421.99619955494

> <r_psp_Complex_Hbond>
-550.615535929575

> <r_psp_Complex_Lipo>
-2174.11258276591

> <r_psp_Complex_Packing>
-55.8452837833408

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.63615853976

> <r_psp_Complex_vdW>
-4065.8040710285

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-56.2164457580802

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-9.96851941456407

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.517930846394052

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.3628801945747

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-0.00064135613190075

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
30.0589159957826

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-53.4251890740884

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.80267041649407

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.70400562474111

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.6821727595549

> <r_i_glide_lipo>
-4.74640236621059

> <r_i_glide_hbond>
-0.32

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.6084580813642

> <r_i_glide_erotb>
0.990850867587256

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
64

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   338.408

> <r_qp_dipole>
     4.702

> <r_qp_SASA>
   570.468

> <r_qp_FOSA>
   232.620

> <r_qp_FISA>
    95.747

> <r_qp_PISA>
   242.101

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1045.126

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.250

> <r_qp_dip^2/V>
   0.0211503

> <r_qp_ACxDN^.5/SA>
   0.0129038

> <r_qp_glob>
   0.8730650

> <r_qp_QPpolrz>
    34.774

> <r_qp_QPlogPC16>
    11.069

> <r_qp_QPlogPoct>
    18.232

> <r_qp_QPlogPw>
    10.867

> <r_qp_QPlogPo/w>
     3.337

> <r_qp_QPlogS>
    -4.073

> <r_qp_CIQPlogS>
    -5.014

> <r_qp_QPlogHERG>
    -4.741

> <r_qp_QPPCaco>
  1224.428

> <r_qp_QPlogBB>
    -0.575

> <r_qp_QPPMDCK>
   615.737

> <r_qp_QPlogKp>
    -1.951

> <r_qp_IP(eV)>
     8.483

> <r_qp_EA(eV)>
     0.602

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.308

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    85.631

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.319816468980021

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,2725829
                    3D
 Structure written by MMmdl.
 50 53  0  0  1  0            999 V2000
   -3.2341    1.6302    0.3683 C   0  0  0  0  0  0
   -2.1671    0.7293    0.2781 C   0  0  0  0  0  0
   -0.8177    1.1502    0.1141 C   0  0  0  0  0  0
   -0.5553    2.5299    0.0419 C   0  0  0  0  0  0
   -1.6145    3.4315    0.1276 C   0  0  0  0  0  0
   -2.9240    2.9876    0.2879 C   0  0  0  0  0  0
    0.0107   -0.0295    0.0615 C   0  0  0  0  0  0
   -0.8550   -1.1261    0.1763 C   0  0  0  0  0  0
   -2.1387   -0.6428    0.3246 N   0  0  0  0  0  0
   -0.5362   -2.5382    0.2350 C   0  0  0  0  0  0
   -1.5627   -3.3627   -0.0606 N   0  0  0  0  0  0
    0.5875   -2.9317    0.5477 O   0  0  0  0  0  0
   -1.5061   -4.8265   -0.0881 C   0  0  0  0  0  0
   -0.7897   -5.4285   -1.3240 C   0  0  0  0  0  0
   -0.8048   -6.9697   -1.3566 C   0  0  0  0  0  0
   -0.3257   -7.5888   -0.0333 C   0  0  0  0  0  0
   -1.1452   -7.0655    1.1578 C   0  0  0  0  0  0
   -1.1296   -5.5268    1.2466 C   0  0  0  0  0  0
   -4.2544    1.2994    0.4948 H   0  0  0  0  0  0
    0.4540    2.8942   -0.0791 H   0  0  0  0  0  0
   -1.4162    4.4918    0.0702 H   0  0  0  0  0  0
   -3.7206    3.7144    0.3531 H   0  0  0  0  0  0
   -2.9279   -1.2599    0.4503 H   0  0  0  0  0  0
   -2.3151   -2.9576   -0.5975 H   0  0  0  0  0  0
   -2.5546   -5.0975   -0.2241 H   0  0  0  0  0  0
   -1.2354   -5.0443   -2.2427 H   0  0  0  0  0  0
    0.2524   -5.1051   -1.3197 H   0  0  0  0  0  0
   -1.8172   -7.3159   -1.5705 H   0  0  0  0  0  0
   -0.1839   -7.3279   -2.1787 H   0  0  0  0  0  0
   -0.3981   -8.6758   -0.0846 H   0  0  0  0  0  0
    0.7303   -7.3592    0.1181 H   0  0  0  0  0  0
   -2.1760   -7.4116    1.0670 H   0  0  0  0  0  0
   -0.7637   -7.4927    2.0862 H   0  0  0  0  0  0
   -0.1227   -5.2306    1.5422 H   0  0  0  0  0  0
   -1.8001   -5.2036    2.0440 H   0  0  0  0  0  0
    4.9628   -1.2255    0.1412 N   0  0  0  0  0  0
    4.2716   -0.9371   -0.7408 C   0  0  0  0  0  0
    3.3930   -0.5693   -1.8647 C   0  0  1  0  0  0
    2.2096   -1.4652   -2.1983 C   0  0  0  0  0  0
    1.9730   -0.1046   -1.5917 C   0  0  1  0  0  0
    1.5245   -0.0123   -0.1097 C   0  0  0  0  0  0
    1.4684    1.0382   -2.4923 C   0  0  0  0  0  0
    3.9308   -0.1313   -2.7058 H   0  0  0  0  0  0
    1.9561   -1.6298   -3.2456 H   0  0  0  0  0  0
    2.0459   -2.3600   -1.5984 H   0  0  0  0  0  0
    1.9414    0.8952    0.3282 H   0  0  0  0  0  0
    1.9727   -0.8170    0.4717 H   0  0  0  0  0  0
    0.3843    1.0058   -2.6016 H   0  0  0  0  0  0
    1.8941    0.9807   -3.4947 H   0  0  0  0  0  0
    1.7377    2.0108   -2.0805 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  3  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 43  1  0  0  0
 39 40  1  0  0  0
 39 44  1  0  0  0
 39 45  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 41 46  1  0  0  0
 41 47  1  0  0  0
 42 48  1  0  0  0
 42 49  1  0  0  0
 42 50  1  0  0  0
M  END
> <s_m_entry_id>
7702

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34120.2829148886

> <r_psp_Prime_Solv_GB>
-5186.33201640242

> <r_psp_Prime_Coulomb>
-26463.3419835225

> <r_psp_Prime_vdW>
-4060.05482863641

> <r_psp_Prime_Covalent>
4412.85767591901

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.04583425059

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.113394008126

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.510587968714

> <r_psp_Prime_Bond_SGB>
49966.4167176704

> <r_psp_Prime_Angle_Covalent>
2223.28852614691

> <r_psp_Prime_Angle_SGB>
-21650.377416509

> <r_psp_Prime_Torsion_Covalent>
1722.05856180339

> <r_psp_Prime_NB14_LJ>
4238.08700162163

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25571.9409393288

> <r_psp_Prime_NB14_SGB>
-15620.0962241927

> <r_psp_Prime_NBShort_LJ>
-7883.34381924533

> <r_psp_Prime_NBShort_Lipo>
-2177.04583425059

> <r_psp_Prime_NBShort_Elec>
-53050.4301473996

> <r_psp_Prime_NBShort_SGB>
18017.5437059118

> <r_psp_Prime_NBLong_LJ>
-414.798011012708

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1015.14722454836

> <r_psp_Prime_NBLong_SGB>
-1161.59752350929

> <r_psp_Prime_Self_SGB>
-34738.2212757736

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
626

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NAQF0zKFtDSDNdKVtDQEBIXShDI04pW0NIMl0zKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
29.089895

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,2725829-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
162

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.55651220827126

> <r_i_glide_ligand_efficiency>
-0.34226048833085

> <r_i_glide_ligand_efficiency_sa>
-1.00077573789501

> <r_i_glide_ligand_efficiency_ln>
-2.02814981133951

> <r_i_glide_gscore>
-8.55651220827126

> <r_i_glide_evdw>
-41.1329574584961

> <r_i_glide_ecoul>
0.0420688688755035

> <r_i_glide_energy>
-41.0908885896206

> <r_i_glide_einternal>
2.58234715461731

> <r_i_glide_emodel>
-58.4774127904435

> <i_i_glide_confnum>
65

> <i_i_glide_posenum>
173

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
2725829

> <s_rge_R1_s_m_title>
2725829

> <s_rge_R1_s_m_entry_id>
16087

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.105

> <s_rge_R1_s_m_smiles>
[*]CC1(C)[C@H](C#N)C1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
48

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
105

> <r_rge_R1_r_sd_MW>
95.1424

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
23.79

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.2604

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
N#C[C@H](C1)C1(C)C

> <i_rge_R1_i_sd_canvasUID>
53

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
N#C[C@H](C1)C1(C)C

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
de766d7e433e35ef82d74bf216cc30fa36ffcbbad11275a1661cf387

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-41.6180415813142

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-2.78753842536389

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.81236861136131

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0157889249445589

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.6650005959523

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
30.1881891397406

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.1502713860536

> <r_psp_Lig_Strain_Energy>
4.31079120633888

> <r_psp_Lig_Strain_Coulomb>
0.526570133054641

> <r_psp_Lig_Strain_Covalent>
2.81256947947543

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0616959455232766

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.96701850809535

> <r_psp_Lig_Strain_vdW>
2.0003660474274

> <r_psp_Ligand_Energy>
16.5861674265531

> <r_psp_Ligand_Coulomb>
-1.63863115408923

> <r_psp_Ligand_Covalent>
19.638781486242

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.8562013171605

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.96842517957003

> <r_psp_Ligand_vdW>
10.4106435911309

> <r_psp_Complex_Energy>
-34120.2829148886

> <r_psp_Complex_Coulomb>
-26463.3419835225

> <r_psp_Complex_Covalent>
4412.85767591901

> <r_psp_Complex_Hbond>
-550.113394008126

> <r_psp_Complex_Lipo>
-2177.04583425059

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5186.33201640242

> <r_psp_Complex_vdW>
-4060.05482863641

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-45.9288327875984

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.31410855845752

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0157889249443315

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.603304650424

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
31.1552076478383

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.1506374334858

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.66472166325257

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.49708249487885

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.86472304683543

> <r_i_glide_lipo>
-4.77631164271163

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.56852456716123

> <r_i_glide_erotb>
0.838661544195077

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
973

> <s_rge_R1_s_st_Chirality_1>
3_R_2_5_4_8

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   335.448

> <r_qp_dipole>
    10.476

> <r_qp_SASA>
   631.499

> <r_qp_FOSA>
   351.718

> <r_qp_FISA>
   107.662

> <r_qp_PISA>
   172.119

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1139.426

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0963118

> <r_qp_ACxDN^.5/SA>
   0.0089578

> <r_qp_glob>
   0.8354420

> <r_qp_QPpolrz>
    37.879

> <r_qp_QPlogPC16>
    11.228

> <r_qp_QPlogPoct>
    18.607

> <r_qp_QPlogPw>
     8.908

> <r_qp_QPlogPo/w>
     4.035

> <r_qp_QPlogS>
    -6.368

> <r_qp_CIQPlogS>
    -5.659

> <r_qp_QPlogHERG>
    -5.016

> <r_qp_QPPCaco>
   943.925

> <r_qp_QPlogBB>
    -0.766

> <r_qp_QPPMDCK>
   464.794

> <r_qp_QPlogKp>
    -2.417

> <r_qp_IP(eV)>
     8.508

> <r_qp_EA(eV)>
     0.534

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.662

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    71.270

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000549978615204046

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,2726601
                    3D
 Structure written by MMmdl.
 45 48  0  0  1  0            999 V2000
   -3.3182   -1.7026    0.0974 C   0  0  0  0  0  0
   -2.2581   -0.7924    0.0217 C   0  0  0  0  0  0
   -0.8945   -1.2018   -0.0029 C   0  0  0  0  0  0
   -0.6113   -2.5783    0.0617 C   0  0  0  0  0  0
   -1.6641   -3.4881    0.1407 C   0  0  0  0  0  0
   -2.9871   -3.0562    0.1562 C   0  0  0  0  0  0
   -0.0858   -0.0104   -0.0909 C   0  0  0  0  0  0
   -0.9677    1.0803   -0.0963 C   0  0  0  0  0  0
   -2.2526    0.5804   -0.0463 N   0  0  0  0  0  0
   -0.6871    2.4925   -0.2542 C   0  0  0  0  0  0
   -1.6150    3.3144    0.2771 N   0  0  0  0  0  0
    0.3306    2.8884   -0.8238 O   0  0  0  0  0  0
   -1.5833    4.7781    0.2437 C   0  0  0  0  0  0
   -1.7832    5.4073   -1.1612 C   0  0  0  0  0  0
   -1.7991    6.9489   -1.1537 C   0  0  0  0  0  0
   -2.7787    7.5177   -0.1149 C   0  0  0  0  0  0
   -2.4817    6.9672    1.2891 C   0  0  0  0  0  0
   -2.4823    5.4263    1.3242 C   0  0  0  0  0  0
   -4.3494   -1.3816    0.1117 H   0  0  0  0  0  0
    0.4079   -2.9351    0.0545 H   0  0  0  0  0  0
   -1.4506   -4.5458    0.1917 H   0  0  0  0  0  0
   -3.7781   -3.7893    0.2168 H   0  0  0  0  0  0
   -3.0600    1.1862   -0.0687 H   0  0  0  0  0  0
   -2.4431    2.9023    0.6804 H   0  0  0  0  0  0
   -0.5697    5.0636    0.5370 H   0  0  0  0  0  0
   -1.0073    5.0651   -1.8473 H   0  0  0  0  0  0
   -2.7364    5.0645   -1.5664 H   0  0  0  0  0  0
   -0.7945    7.3185   -0.9424 H   0  0  0  0  0  0
   -2.0546    7.3211   -2.1465 H   0  0  0  0  0  0
   -2.7215    8.6069   -0.1069 H   0  0  0  0  0  0
   -3.8017    7.2675   -0.3997 H   0  0  0  0  0  0
   -1.5101    7.3347    1.6230 H   0  0  0  0  0  0
   -3.2118    7.3540    2.0011 H   0  0  0  0  0  0
   -3.5102    5.0910    1.1755 H   0  0  0  0  0  0
   -2.1800    5.0896    2.3169 H   0  0  0  0  0  0
    4.6293    1.1664    0.5446 C   0  0  0  0  0  0
    3.3775    0.4472    0.0942 C   0  0  0  0  0  0
    2.1693    0.8537    0.4617 N   0  0  0  0  0  0
    1.3768    0.0027   -0.1433 C   0  0  0  0  0  0
    2.1383   -0.8829   -0.8523 N   0  0  0  0  0  0
    3.4309   -0.5980   -0.7060 N   0  0  0  0  0  0
    1.7977   -1.6452   -1.4201 H   0  0  0  0  0  0
    4.4374    2.1493    0.9767 H   0  0  0  0  0  0
    5.2834    1.3470   -0.3091 H   0  0  0  0  0  0
    5.2318    0.5612    1.2220 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 41  2  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
M  END
> <s_m_entry_id>
7288

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34136.2369809194

> <r_psp_Prime_Solv_GB>
-5189.26318363749

> <r_psp_Prime_Coulomb>
-26483.5586184499

> <r_psp_Prime_vdW>
-4064.39083718167

> <r_psp_Prime_Covalent>
4419.49113057855

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2172.15391219783

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.109026043414

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.763243859641

> <r_psp_Prime_Bond_SGB>
49967.6084393933

> <r_psp_Prime_Angle_Covalent>
2224.93973541997

> <r_psp_Prime_Angle_SGB>
-21652.8374240895

> <r_psp_Prime_Torsion_Covalent>
1726.78815129895

> <r_psp_Prime_NB14_LJ>
4236.52147333556

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25557.0444188614

> <r_psp_Prime_NB14_SGB>
-15622.7862608805

> <r_psp_Prime_NBShort_LJ>
-7885.82431065522

> <r_psp_Prime_NBShort_Lipo>
-2172.15391219783

> <r_psp_Prime_NBShort_Elec>
-53057.8801674987

> <r_psp_Prime_NBShort_SGB>
18021.7853970267

> <r_psp_Prime_NBLong_LJ>
-415.087999862009

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.27713018731

> <r_psp_Prime_NBLong_SGB>
-1163.94124054152

> <r_psp_Prime_Self_SGB>
-34739.0920945459

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
212

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKFtuSF1uMyluYzNbQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0011

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0011

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
31.336806

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,2726601-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1425

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.4643655838219

> <r_i_glide_ligand_efficiency>
-0.352681899325912

> <r_i_glide_ligand_efficiency_sa>
-1.01731063443831

> <r_i_glide_ligand_efficiency_ln>
-2.02591108863645

> <r_i_glide_gscore>
-8.4643655838219

> <r_i_glide_evdw>
-38.868709564209

> <r_i_glide_ecoul>
-2.01716637611389

> <r_i_glide_energy>
-40.8858759403229

> <r_i_glide_einternal>
1.58857190608978

> <r_i_glide_emodel>
-59.7818916311198

> <i_i_glide_confnum>
37

> <i_i_glide_posenum>
177

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
2726601

> <s_rge_R1_s_m_title>
2726601

> <s_rge_R1_s_m_entry_id>
17157

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.606

> <s_rge_R1_s_m_smiles>
[*]c1nc(C)n[nH]1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
482

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
606

> <r_rge_R1_r_sd_MW>
83.0919

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
41.57

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.8336

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1nc[nH]n1

> <i_rge_R1_i_sd_canvasUID>
548

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1nc[nH]n1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
851b71f214dbe8d1c6393a3d443dfcc1ef46893d0988cabb79c08cd7

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-43.8022533486219

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-8.9262814736685

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.88000911535801

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0114209602326127

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.6160968511954

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
31.1285155615242

> <r_psp_MMGBSA_dG_Bind_vdW>
-51.2569787403149

> <r_psp_Lig_Strain_Energy>
5.8540126878832

> <r_psp_Lig_Strain_Coulomb>
-0.546999906159328

> <r_psp_Lig_Strain_Covalent>
5.88020998347099

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.022756798350011

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.0623773526687046

> <r_psp_Lig_Strain_vdW>
0.560423164890238

> <r_psp_Ligand_Energy>
2.81631316306574

> <r_psp_Ligand_Coulomb>
-15.716523033277

> <r_psp_Ligand_Covalent>
23.2045956417849

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.01318300915888

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-13.8399188364204

> <r_psp_Ligand_vdW>
10.1813424001372

> <r_psp_Complex_Energy>
-34136.2369809194

> <r_psp_Complex_Coulomb>
-26483.5586184499

> <r_psp_Complex_Covalent>
4419.49113057855

> <r_psp_Complex_Hbond>
-550.109026043414

> <r_psp_Complex_Lipo>
-2172.15391219783

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.26318363749

> <r_psp_Complex_vdW>
-4064.39083718167

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.656266036458

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-8.37928156754788

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0114209602323854

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.6388536495406

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
31.1908929141946

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-51.8174019052099

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.82509388952591

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.73764083428887

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.483889180761

> <r_i_glide_lipo>
-4.10310318804838

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.83098915659584

> <r_i_glide_erotb>
0.715737195449853

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1134

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   323.397

> <r_qp_dipole>
     9.471

> <r_qp_SASA>
   631.669

> <r_qp_FOSA>
   332.341

> <r_qp_FISA>
   110.094

> <r_qp_PISA>
   189.234

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1080.496

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0830214

> <r_qp_ACxDN^.5/SA>
   0.0137101

> <r_qp_glob>
   0.8061658

> <r_qp_QPpolrz>
    37.610

> <r_qp_QPlogPC16>
    11.009

> <r_qp_QPlogPoct>
    20.337

> <r_qp_QPlogPw>
    12.153

> <r_qp_QPlogPo/w>
     3.077

> <r_qp_QPlogS>
    -5.409

> <r_qp_CIQPlogS>
    -4.471

> <r_qp_QPlogHERG>
    -5.571

> <r_qp_QPPCaco>
   895.117

> <r_qp_QPlogBB>
    -0.686

> <r_qp_QPPMDCK>
   438.872

> <r_qp_QPlogKp>
    -2.690

> <r_qp_IP(eV)>
     8.633

> <r_qp_EA(eV)>
     0.782

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.372

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    89.042

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00257305420570292

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,2727334
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
   -3.4140    1.7980    0.4612 C   0  0  0  0  0  0
   -2.3304    0.9198    0.3488 C   0  0  0  0  0  0
   -0.9806    1.3698    0.3168 C   0  0  0  0  0  0
   -0.7326    2.7507    0.4090 C   0  0  0  0  0  0
   -1.8092    3.6285    0.5219 C   0  0  0  0  0  0
   -3.1195    3.1589    0.5466 C   0  0  0  0  0  0
   -0.1424    0.2064    0.1887 C   0  0  0  0  0  0
   -0.9858   -0.9111    0.1653 C   0  0  0  0  0  0
   -2.2850   -0.4511    0.2454 N   0  0  0  0  0  0
   -0.6461   -2.3085   -0.0211 C   0  0  0  0  0  0
   -1.6137   -3.1827    0.3241 N   0  0  0  0  0  0
    0.4545   -2.6493   -0.4577 O   0  0  0  0  0  0
   -1.5332   -4.6404    0.2066 C   0  0  0  0  0  0
   -2.5689   -5.3757    1.0918 C   0  0  0  0  0  0
   -2.5185   -6.9109    0.9619 C   0  0  0  0  0  0
   -2.5789   -7.3733   -0.5027 C   0  0  0  0  0  0
   -1.4678   -6.7186   -1.3388 C   0  0  0  0  0  0
   -1.4959   -5.1801   -1.2488 C   0  0  0  0  0  0
   -4.4355    1.4477    0.4819 H   0  0  0  0  0  0
    0.2780    3.1317    0.3910 H   0  0  0  0  0  0
   -1.6245    4.6906    0.5913 H   0  0  0  0  0  0
   -3.9295    3.8682    0.6346 H   0  0  0  0  0  0
   -3.0744   -1.0799    0.2209 H   0  0  0  0  0  0
   -2.5047   -2.8155    0.6233 H   0  0  0  0  0  0
   -0.5685   -4.9242    0.6357 H   0  0  0  0  0  0
   -2.4348   -5.0994    2.1388 H   0  0  0  0  0  0
   -3.5706   -5.0514    0.8049 H   0  0  0  0  0  0
   -1.6002   -7.2818    1.4203 H   0  0  0  0  0  0
   -3.3389   -7.3570    1.5254 H   0  0  0  0  0  0
   -2.4912   -8.4593   -0.5538 H   0  0  0  0  0  0
   -3.5530   -7.1247   -0.9267 H   0  0  0  0  0  0
   -0.4971   -7.0811   -0.9961 H   0  0  0  0  0  0
   -1.5552   -7.0294   -2.3806 H   0  0  0  0  0  0
   -2.3846   -4.8298   -1.7759 H   0  0  0  0  0  0
   -0.6336   -4.7802   -1.7837 H   0  0  0  0  0  0
    1.8238    0.6126   -3.3137 C   0  0  0  0  0  0
    1.6405    1.5182   -2.0853 C   0  0  0  0  0  0
    2.0640    0.8343   -0.8663 N   0  0  0  0  0  0
    1.3156    0.2296    0.1148 C   0  0  0  0  0  0
    2.1155   -0.3452    0.9799 N   0  0  0  0  0  0
    3.3129   -0.0701    0.4881 C   0  0  0  0  0  0
    3.3627    0.6265   -0.6255 N   0  0  0  0  0  0
    1.4859    1.1166   -4.2194 H   0  0  0  0  0  0
    1.2492   -0.3095   -3.2148 H   0  0  0  0  0  0
    2.8704    0.3421   -3.4592 H   0  0  0  0  0  0
    2.2228    2.4352   -2.1889 H   0  0  0  0  0  0
    0.5966    1.8136   -1.9877 H   0  0  0  0  0  0
    4.2129   -0.4123    0.9775 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 46  1  0  0  0
 37 47  1  0  0  0
 38 42  1  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 40 41  1  0  0  0
 41 42  2  0  0  0
 41 48  1  0  0  0
M  END
> <s_m_entry_id>
7611

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34115.8932659999

> <r_psp_Prime_Solv_GB>
-5189.35177838508

> <r_psp_Prime_Coulomb>
-26467.1027951374

> <r_psp_Prime_vdW>
-4059.67943615025

> <r_psp_Prime_Covalent>
4422.04004389898

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.38943450553

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.157331733113

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.62534008103

> <r_psp_Prime_Bond_SGB>
49967.1084513783

> <r_psp_Prime_Angle_Covalent>
2226.55952693639

> <r_psp_Prime_Angle_SGB>
-21649.789150314

> <r_psp_Prime_Torsion_Covalent>
1727.85517688156

> <r_psp_Prime_NB14_LJ>
4237.16220476817

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25591.8610444842

> <r_psp_Prime_NB14_SGB>
-15629.4414094425

> <r_psp_Prime_NBShort_LJ>
-7882.10985168125

> <r_psp_Prime_NBShort_Lipo>
-2175.38943450553

> <r_psp_Prime_NBShort_Elec>
-53075.84394227

> <r_psp_Prime_NBShort_SGB>
18029.4941406455

> <r_psp_Prime_NBLong_LJ>
-414.731789237167

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.88010264836

> <r_psp_Prime_NBLong_SGB>
-1167.14911949603

> <r_psp_Prime_Self_SGB>
-34739.5746911564

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
535

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKG5bY0hdbjMpbjNbQ0gyXVtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
36.903715

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,2727334-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
166

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-9.34095344457223

> <r_i_glide_ligand_efficiency>
-0.373638137782889

> <r_i_glide_ligand_efficiency_sa>
-1.09252454137776

> <r_i_glide_ligand_efficiency_ln>
-2.21408589214973

> <r_i_glide_gscore>
-9.34095344457223

> <r_i_glide_evdw>
-42.2210159301758

> <r_i_glide_ecoul>
-1.9400520324707

> <r_i_glide_energy>
-44.1610679626465

> <r_i_glide_einternal>
4.20637130737305

> <r_i_glide_emodel>
-66.2173253040269

> <i_i_glide_confnum>
31

> <i_i_glide_posenum>
238

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
2727334

> <s_rge_R1_s_m_title>
2727334

> <s_rge_R1_s_m_entry_id>
16089

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.106

> <s_rge_R1_s_m_smiles>
[*]c1ncnn1CC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
49

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
106

> <r_rge_R1_r_sd_MW>
97.1185

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
30.71

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.5397

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CCn1cncn1

> <i_rge_R1_i_sd_canvasUID>
54

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CCn1cncn1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
b16e51cf46c205392b82d7c548bfe5633b04bafb9147ee311306288a

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-42.1765649737281

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-7.15881570257261

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.57230817395885

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0597266499319176

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.7106344938438

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
29.4175551846374

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.2372514858957

> <r_psp_Lig_Strain_Energy>
6.32803363481104

> <r_psp_Lig_Strain_Coulomb>
3.04664526603669

> <r_psp_Lig_Strain_Covalent>
3.57250904207012

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.453752003462297

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.36350792264275

> <r_psp_Lig_Strain_vdW>
0.618635245884715

> <r_psp_Ligand_Energy>
21.5343397076393

> <r_psp_Ligand_Coulomb>
-1.02816549177784

> <r_psp_Ligand_Covalent>
28.0612099036101

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.15416767420261

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.2175532071244

> <r_psp_Ligand_vdW>
8.87301617713398

> <r_psp_Complex_Energy>
-34115.8932659999

> <r_psp_Complex_Coulomb>
-26467.1027951374

> <r_psp_Complex_Covalent>
4422.04004389898

> <r_psp_Complex_Hbond>
-550.157331733113

> <r_psp_Complex_Lipo>
-2175.38943450553

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.35177838508

> <r_psp_Complex_vdW>
-4059.67943615025

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.5045986084951

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-10.2054609686493

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0597266499316902

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.1643864973012

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
30.7810631072825

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-45.8558867317847

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.68706259894912

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.53059389842369

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.99710982843296

> <r_i_glide_lipo>
-4.32609711708833

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-3.2767843166386

> <r_i_glide_erotb>
0.6639865905341

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
101

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   337.424

> <r_qp_dipole>
     9.749

> <r_qp_SASA>
   646.170

> <r_qp_FOSA>
   347.711

> <r_qp_FISA>
    82.770

> <r_qp_PISA>
   215.688

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1132.012

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0839634

> <r_qp_ACxDN^.5/SA>
   0.0109431

> <r_qp_glob>
   0.8129285

> <r_qp_QPpolrz>
    39.283

> <r_qp_QPlogPC16>
    11.280

> <r_qp_QPlogPoct>
    19.394

> <r_qp_QPlogPw>
    10.497

> <r_qp_QPlogPo/w>
     3.811

> <r_qp_QPlogS>
    -5.646

> <r_qp_CIQPlogS>
    -4.832

> <r_qp_QPlogHERG>
    -5.588

> <r_qp_QPPCaco>
  1625.505

> <r_qp_QPlogBB>
    -0.452

> <r_qp_QPPMDCK>
   836.379

> <r_qp_QPlogKp>
    -1.997

> <r_qp_IP(eV)>
     8.689

> <r_qp_EA(eV)>
     0.731

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.544

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    78.614

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00766774519259698

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,2727334
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
   -3.2781   -1.7143    0.1282 C   0  0  0  0  0  0
   -2.2201   -0.8031    0.0358 C   0  0  0  0  0  0
   -0.8568   -1.2110   -0.0233 C   0  0  0  0  0  0
   -0.5735   -2.5887    0.0199 C   0  0  0  0  0  0
   -1.6242   -3.4996    0.1135 C   0  0  0  0  0  0
   -2.9462   -3.0682    0.1660 C   0  0  0  0  0  0
   -0.0487   -0.0172   -0.1134 C   0  0  0  0  0  0
   -0.9350    1.0718   -0.0983 C   0  0  0  0  0  0
   -2.2175    0.5696   -0.0225 N   0  0  0  0  0  0
   -0.6639    2.4855   -0.2631 C   0  0  0  0  0  0
   -1.5795    3.3053    0.2924 N   0  0  0  0  0  0
    0.3365    2.8849   -0.8605 O   0  0  0  0  0  0
   -1.5511    4.7690    0.2538 C   0  0  0  0  0  0
   -1.7923    5.3930   -1.1471 C   0  0  0  0  0  0
   -1.8041    6.9345   -1.1448 C   0  0  0  0  0  0
   -2.7487    7.5107   -0.0777 C   0  0  0  0  0  0
   -2.4116    6.9628    1.3183 C   0  0  0  0  0  0
   -2.4182    5.4219    1.3574 C   0  0  0  0  0  0
   -4.3085   -1.3929    0.1698 H   0  0  0  0  0  0
    0.4451   -2.9451   -0.0182 H   0  0  0  0  0  0
   -1.4090   -4.5578    0.1459 H   0  0  0  0  0  0
   -3.7356   -3.8020    0.2378 H   0  0  0  0  0  0
   -3.0262    1.1740   -0.0256 H   0  0  0  0  0  0
   -2.3964    2.8918    0.7170 H   0  0  0  0  0  0
   -0.5293    5.0559    0.5168 H   0  0  0  0  0  0
   -1.0385    5.0463   -1.8549 H   0  0  0  0  0  0
   -2.7579    5.0504   -1.5223 H   0  0  0  0  0  0
   -0.7921    7.3019   -0.9669 H   0  0  0  0  0  0
   -2.0898    7.3032   -2.1306 H   0  0  0  0  0  0
   -2.6860    8.5994   -0.0747 H   0  0  0  0  0  0
   -3.7813    7.2646   -0.3296 H   0  0  0  0  0  0
   -1.4287    7.3269    1.6212 H   0  0  0  0  0  0
   -3.1180    7.3550    2.0509 H   0  0  0  0  0  0
   -3.4507    5.0896    1.2375 H   0  0  0  0  0  0
   -2.0904    5.0853    2.3421 H   0  0  0  0  0  0
    4.6840    1.1749    2.1278 C   0  0  0  0  0  0
    4.5459    1.2932    0.6008 C   0  0  0  0  0  0
    3.3884    0.5551    0.1119 N   0  0  0  0  0  0
    3.3389   -0.5320   -0.7129 C   0  0  0  0  0  0
    2.0961   -0.8915   -0.9029 N   0  0  0  0  0  0
    1.4203    0.0015   -0.1873 C   0  0  0  0  0  0
    2.1452    0.8940    0.4620 N   0  0  0  0  0  0
    5.5671    1.7097    2.4775 H   0  0  0  0  0  0
    4.7844    0.1341    2.4380 H   0  0  0  0  0  0
    3.8200    1.5973    2.6425 H   0  0  0  0  0  0
    4.4385    2.3361    0.2987 H   0  0  0  0  0  0
    5.4386    0.9059    0.1079 H   0  0  0  0  0  0
    4.2369   -0.9800   -1.1126 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 46  1  0  0  0
 37 47  1  0  0  0
 38 42  1  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 41 42  2  0  0  0
M  END
> <s_m_entry_id>
7613

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34123.6707601288

> <r_psp_Prime_Solv_GB>
-5185.6151258569

> <r_psp_Prime_Coulomb>
-26476.2293985384

> <r_psp_Prime_vdW>
-4063.1220628821

> <r_psp_Prime_Covalent>
4422.94243494835

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.22683754531

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.167236266878

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.73266461856

> <r_psp_Prime_Bond_SGB>
49971.5876185494

> <r_psp_Prime_Angle_Covalent>
2225.25217919043

> <r_psp_Prime_Angle_SGB>
-21654.2013847008

> <r_psp_Prime_Torsion_Covalent>
1729.95759113935

> <r_psp_Prime_NB14_LJ>
4237.7815506977

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25571.6837675142

> <r_psp_Prime_NB14_SGB>
-15626.6727675782

> <r_psp_Prime_NBShort_LJ>
-7886.03079779663

> <r_psp_Prime_NBShort_Lipo>
-2175.22683754531

> <r_psp_Prime_NBShort_Elec>
-53064.9367619661

> <r_psp_Prime_NBShort_SGB>
18025.804397737

> <r_psp_Prime_NBLong_LJ>
-414.872815783165

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.02359591354

> <r_psp_Prime_NBLong_SGB>
-1160.9134578113

> <r_psp_Prime_Self_SGB>
-34741.2195320531

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
537

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11bQ0gyXW4xW2NIXW5jKG4xKS1jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
36.926764

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,2727334-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
167

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.71347139702962

> <r_i_glide_ligand_efficiency>
-0.348538855881185

> <r_i_glide_ligand_efficiency_sa>
-1.01913379595951

> <r_i_glide_ligand_efficiency_ln>
-2.06535384276256

> <r_i_glide_gscore>
-8.71347139702962

> <r_i_glide_evdw>
-42.2377853393555

> <r_i_glide_ecoul>
-1.90381634235382

> <r_i_glide_energy>
-44.1416016817093

> <r_i_glide_einternal>
1.42177641391754

> <r_i_glide_emodel>
-63.7296302131716

> <i_i_glide_confnum>
57

> <i_i_glide_posenum>
295

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
2727334

> <s_rge_R1_s_m_title>
2727334

> <s_rge_R1_s_m_entry_id>
16090

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.106

> <s_rge_R1_s_m_smiles>
[*]c1ncn(n1)CC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
49

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
106

> <r_rge_R1_r_sd_MW>
97.1185

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
30.71

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.5397

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CCn1cncn1

> <i_rge_R1_i_sd_canvasUID>
54

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CCn1cncn1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
46117bc630396d3f428bba58151f3528318a2d27d7b0016a0eff2590

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-42.1919793957568

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.42006317483902

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.810486243573

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0696311836974246

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.9914000174963

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
33.3214380891122

> <r_psp_MMGBSA_dG_Bind_vdW>
-50.8428093523148

> <r_psp_Lig_Strain_Energy>
5.92840953846155

> <r_psp_Lig_Strain_Coulomb>
1.0594126697434

> <r_psp_Lig_Strain_Covalent>
4.81068711168459

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0716779529983969

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.399674764521833

> <r_psp_Lig_Strain_vdW>
0.386306568556952

> <r_psp_Ligand_Energy>
13.77226000076

> <r_psp_Ligand_Coulomb>
-10.8935214205582

> <r_psp_Ligand_Covalent>
27.7254228833639

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.71080519033008

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.3847835834228

> <r_psp_Ligand_vdW>
11.0359473117072

> <r_psp_Complex_Energy>
-34123.6707601288

> <r_psp_Complex_Coulomb>
-26476.2293985384

> <r_psp_Complex_Covalent>
4422.94243494835

> <r_psp_Complex_Hbond>
-550.167236266878

> <r_psp_Complex_Lipo>
-2175.22683754531

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5185.6151258569

> <r_psp_Complex_vdW>
-4063.1220628821

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.1203889341632

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-7.47947584462236

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0696311836971972

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.0630779704898

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
33.7211128536355

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-51.2291159208762

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.68767917583027

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.53151876374541

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.0007635083867

> <r_i_glide_lipo>
-3.7541910866376

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-3.22580518260527

> <r_i_glide_erotb>
0.6639865905341

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
675

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   337.424

> <r_qp_dipole>
     4.063

> <r_qp_SASA>
   663.709

> <r_qp_FOSA>
   371.739

> <r_qp_FISA>
    67.416

> <r_qp_PISA>
   224.554

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1146.752

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0143989

> <r_qp_ACxDN^.5/SA>
   0.0117193

> <r_qp_glob>
   0.7983016

> <r_qp_QPpolrz>
    39.957

> <r_qp_QPlogPC16>
    11.386

> <r_qp_QPlogPoct>
    18.830

> <r_qp_QPlogPw>
    10.987

> <r_qp_QPlogPo/w>
     3.814

> <r_qp_QPlogS>
    -5.795

> <r_qp_CIQPlogS>
    -4.651

> <r_qp_QPlogHERG>
    -5.867

> <r_qp_QPPCaco>
  2272.953

> <r_qp_QPlogBB>
    -0.323

> <r_qp_QPPMDCK>
  1201.661

> <r_qp_QPlogKp>
    -1.683

> <r_qp_IP(eV)>
     8.169

> <r_qp_EA(eV)>
     0.302

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.487

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    74.047

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0112385915923331

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,2735831
                    3D
 Structure written by MMmdl.
 44 47  0  0  1  0            999 V2000
   -3.3447    1.7590    0.0265 C   0  0  0  0  0  0
   -2.2021    0.9542   -0.0445 C   0  0  0  0  0  0
   -2.2583   -0.4697   -0.0306 C   0  0  0  0  0  0
   -3.5246   -1.0780    0.0682 C   0  0  0  0  0  0
   -4.6651   -0.2807    0.1400 C   0  0  0  0  0  0
   -4.5734    1.1072    0.1188 C   0  0  0  0  0  0
   -0.8997   -0.9647   -0.1160 C   0  0  0  0  0  0
   -0.0716    0.1701   -0.1731 C   0  0  0  0  0  0
   -0.8743    1.2898   -0.1400 N   0  0  0  0  0  0
    1.3581    0.2624   -0.3727 C   0  0  0  0  0  0
    1.9410    1.3190    0.2283 N   0  0  0  0  0  0
    1.9721   -0.5764   -1.0337 O   0  0  0  0  0  0
    3.3664    1.6502    0.1802 C   0  0  0  0  0  0
    3.8762    2.1508   -1.1976 C   0  0  0  0  0  0
    5.3677    2.5409   -1.2011 C   0  0  0  0  0  0
    5.7232    3.5063   -0.0587 C   0  0  0  0  0  0
    5.3105    2.9304    1.3054 C   0  0  0  0  0  0
    3.8164    2.5562    1.3515 C   0  0  0  0  0  0
   -3.2879    2.8375    0.0132 H   0  0  0  0  0  0
   -3.6252   -2.1526    0.0914 H   0  0  0  0  0  0
   -5.6363   -0.7476    0.2145 H   0  0  0  0  0  0
   -5.4786    1.6941    0.1772 H   0  0  0  0  0  0
   -0.4899    2.2216   -0.1981 H   0  0  0  0  0  0
    1.3501    1.9832    0.7061 H   0  0  0  0  0  0
    3.9006    0.7120    0.3530 H   0  0  0  0  0  0
    3.7057    1.3952   -1.9658 H   0  0  0  0  0  0
    3.2990    3.0303   -1.4874 H   0  0  0  0  0  0
    5.9760    1.6392   -1.1135 H   0  0  0  0  0  0
    5.6304    2.9893   -2.1600 H   0  0  0  0  0  0
    6.7942    3.7125   -0.0662 H   0  0  0  0  0  0
    5.2260    4.4642   -0.2184 H   0  0  0  0  0  0
    5.9109    2.0451    1.5202 H   0  0  0  0  0  0
    5.5366    3.6476    2.0954 H   0  0  0  0  0  0
    3.2400    3.4824    1.3233 H   0  0  0  0  0  0
    3.5958    2.0754    2.3058 H   0  0  0  0  0  0
    0.5218   -6.3466   -0.0365 F   0  0  0  0  0  0
    0.1799   -5.0388   -0.0583 C   0  0  0  0  0  0
    0.9838   -4.0652    0.5377 C   0  0  0  0  0  0
    0.6543   -2.7467    0.5281 N   0  0  0  0  0  0
   -0.5044   -2.4145   -0.1064 C   0  0  0  0  0  0
   -1.3537   -3.2921   -0.7084 N   0  0  0  0  0  0
   -0.9934   -4.6024   -0.6765 C   0  0  0  0  0  0
    1.9054   -4.3327    1.0333 H   0  0  0  0  0  0
   -1.6623   -5.3026   -1.1546 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 42  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 38 43  1  0  0  0
 39 40  2  0  0  0
 40 41  1  0  0  0
 41 42  2  0  0  0
 42 44  1  0  0  0
M  END
> <s_m_entry_id>
7728

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34111.1662546353

> <r_psp_Prime_Solv_GB>
-5189.2503852968

> <r_psp_Prime_Coulomb>
-26476.1204755717

> <r_psp_Prime_vdW>
-4052.78752863632

> <r_psp_Prime_Covalent>
4426.47638351959

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.13361145929

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.098103203212

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.199208475585

> <r_psp_Prime_Bond_SGB>
49970.7219733292

> <r_psp_Prime_Angle_Covalent>
2221.56709462504

> <r_psp_Prime_Angle_SGB>
-21653.3960684686

> <r_psp_Prime_Torsion_Covalent>
1736.71008041896

> <r_psp_Prime_NB14_LJ>
4247.52845491848

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25571.4666626843

> <r_psp_Prime_NB14_SGB>
-15627.8599913208

> <r_psp_Prime_NBShort_LJ>
-7885.51505403764

> <r_psp_Prime_NBShort_Lipo>
-2173.13361145929

> <r_psp_Prime_NBShort_Elec>
-53065.2051800477

> <r_psp_Prime_NBShort_SGB>
18024.8124501118

> <r_psp_Prime_NBLong_LJ>
-414.800929517165

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.61804179169

> <r_psp_Prime_NBLong_SGB>
-1163.0066072062

> <r_psp_Prime_Self_SGB>
-34740.5221417422

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
652

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKG5bY0hdMyluW2NIXWMzRiljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
48.473229

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,2735831-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
169

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-9.1800007237832

> <r_i_glide_ligand_efficiency>
-0.367200028951328

> <r_i_glide_ligand_efficiency_sa>
-1.07369939697393

> <r_i_glide_ligand_efficiency_ln>
-2.17593527395891

> <r_i_glide_gscore>
-9.1800007237832

> <r_i_glide_evdw>
-46.9070129394531

> <r_i_glide_ecoul>
-1.52693748474121

> <r_i_glide_energy>
-48.4339504241943

> <r_i_glide_einternal>
7.78494310379028

> <r_i_glide_emodel>
-68.654181843708

> <i_i_glide_confnum>
31

> <i_i_glide_posenum>
398

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
2735831

> <s_rge_R1_s_m_title>
2735831

> <s_rge_R1_s_m_entry_id>
16092

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.107

> <s_rge_R1_s_m_smiles>
[*]c1ncc(F)cn1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
50

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
107

> <r_rge_R1_r_sd_MW>
98.0784

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
25.78

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.2568

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Fc1cncnc1

> <i_rge_R1_i_sd_canvasUID>
55

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Fc1cncnc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
7c2175af8c8682ed0c3505fbce263669084235c0150a2eb6132d2ef0

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-44.1939184053117

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.33644010154967

> <r_psp_MMGBSA_dG_Bind_Covalent>
7.96305985776053

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.000498120030670179

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.4116062626954

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
27.3852181443599

> <r_psp_MMGBSA_dG_Bind_vdW>
-51.793651923063

> <r_psp_Lig_Strain_Energy>
6.65210841596161

> <r_psp_Lig_Strain_Coulomb>
0.192440437075035

> <r_psp_Lig_Strain_Covalent>
7.96326072587414

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.00419048949488809

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.449447602196713

> <r_psp_Lig_Strain_vdW>
-1.05833563428578

> <r_psp_Ligand_Energy>
28.2787045038008

> <r_psp_Ligand_Coulomb>
-10.8682215271591

> <r_psp_Ligand_Covalent>
28.1067978404199

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.19737285911909

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.0838230785698

> <r_psp_Ligand_vdW>
22.3213241282289

> <r_psp_Complex_Energy>
-34111.1662546353

> <r_psp_Complex_Coulomb>
-26476.1204755717

> <r_psp_Complex_Covalent>
4426.47638351959

> <r_psp_Complex_Hbond>
-550.098103203212

> <r_psp_Complex_Lipo>
-2173.13361145929

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.2503852968

> <r_psp_Complex_vdW>
-4052.78752863632

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.846026821222

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.52888053866263

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.000498120030442806

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.4157967521855

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
27.8346657465581

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.7353162887821

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.76775673621247

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.6516351043187

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.4752830469222

> <r_i_glide_lipo>
-4.25570138053232

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-3.01056116323986

> <r_i_glide_erotb>
0.660653089672813

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
181

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   338.384

> <r_qp_dipole>
     6.938

> <r_qp_SASA>
   634.272

> <r_qp_FOSA>
   237.369

> <r_qp_FISA>
    67.843

> <r_qp_PISA>
   281.369

> <r_qp_WPSA>
    47.691

> <r_qp_volume>
  1089.822

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0441732

> <r_qp_ACxDN^.5/SA>
   0.0100335

> <r_qp_glob>
   0.8074700

> <r_qp_QPpolrz>
    38.864

> <r_qp_QPlogPC16>
    10.917

> <r_qp_QPlogPoct>
    18.703

> <r_qp_QPlogPw>
    10.558

> <r_qp_QPlogPo/w>
     4.090

> <r_qp_QPlogS>
    -5.962

> <r_qp_CIQPlogS>
    -5.091

> <r_qp_QPlogHERG>
    -5.989

> <r_qp_QPPCaco>
  2251.863

> <r_qp_QPlogBB>
    -0.134

> <r_qp_QPPMDCK>
  2170.981

> <r_qp_QPlogKp>
    -1.587

> <r_qp_IP(eV)>
     8.468

> <r_qp_EA(eV)>
     0.839

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.559

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
    47.691

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    67.426

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00955577458315632

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,2735851
                    3D
 Structure written by MMmdl.
 49 52  0  0  1  0            999 V2000
   -3.2565   -1.7002   -0.1363 C   0  0  0  0  0  0
   -2.2060   -0.7778   -0.0772 C   0  0  0  0  0  0
   -0.8373   -1.1707   -0.0838 C   0  0  0  0  0  0
   -0.5392   -2.5437   -0.1575 C   0  0  0  0  0  0
   -1.5827   -3.4657   -0.2172 C   0  0  0  0  0  0
   -2.9107   -3.0494   -0.2065 C   0  0  0  0  0  0
   -0.0410    0.0301   -0.0137 C   0  0  0  0  0  0
   -0.9363    1.1097    0.0272 C   0  0  0  0  0  0
   -2.2158    0.5943    0.0011 N   0  0  0  0  0  0
   -0.6693    2.5233    0.1970 C   0  0  0  0  0  0
   -1.6269    3.3399   -0.2871 N   0  0  0  0  0  0
    0.3628    2.9249    0.7363 O   0  0  0  0  0  0
   -1.6140    4.8029   -0.2320 C   0  0  0  0  0  0
   -2.5641    5.4544   -1.2661 C   0  0  0  0  0  0
   -2.5815    6.9946   -1.2077 C   0  0  0  0  0  0
   -2.8299    7.5197    0.2152 C   0  0  0  0  0  0
   -1.8017    6.9490    1.2050 C   0  0  0  0  0  0
   -1.7670    5.4081    1.1896 C   0  0  0  0  0  0
   -4.2914   -1.3911   -0.1286 H   0  0  0  0  0  0
    0.4843   -2.8874   -0.1706 H   0  0  0  0  0  0
   -1.3576   -4.5207   -0.2735 H   0  0  0  0  0  0
   -3.6945   -3.7912   -0.2539 H   0  0  0  0  0  0
   -3.0298    1.1898    0.0481 H   0  0  0  0  0  0
   -2.4637    2.9217   -0.6656 H   0  0  0  0  0  0
   -0.6164    5.1069   -0.5603 H   0  0  0  0  0  0
   -2.2985    5.1360   -2.2754 H   0  0  0  0  0  0
   -3.5807    5.1034   -1.0809 H   0  0  0  0  0  0
   -1.6286    7.3803   -1.5736 H   0  0  0  0  0  0
   -3.3444    7.3814   -1.8847 H   0  0  0  0  0  0
   -2.7883    8.6096    0.2223 H   0  0  0  0  0  0
   -3.8374    7.2501    0.5359 H   0  0  0  0  0  0
   -0.8108    7.3332    0.9569 H   0  0  0  0  0  0
   -2.0194    7.3043    2.2129 H   0  0  0  0  0  0
   -2.6994    5.0474    1.6270 H   0  0  0  0  0  0
   -0.9609    5.0660    1.8402 H   0  0  0  0  0  0
    5.0975   -2.2858    0.1480 C   0  0  0  0  0  0
    4.7960   -0.9673    0.8763 C   0  0  0  0  0  0
    3.5474   -0.3913    0.4015 N   0  0  0  0  0  0
    2.2711   -0.7894    0.7029 C   0  0  0  0  0  0
    1.4229    0.0562   -0.0042 C   0  0  0  0  0  0
    2.1216    0.9255   -0.7208 N   0  0  0  0  0  0
    3.3798    0.6523   -0.4731 C   0  0  0  0  0  0
    6.0374   -2.7134    0.4972 H   0  0  0  0  0  0
    5.1846   -2.1340   -0.9287 H   0  0  0  0  0  0
    4.3149   -3.0259    0.3202 H   0  0  0  0  0  0
    4.7149   -1.1228    1.9530 H   0  0  0  0  0  0
    5.5983   -0.2459    0.7143 H   0  0  0  0  0  0
    2.0851   -1.6122    1.3776 H   0  0  0  0  0  0
    4.2398    1.1579   -0.8869 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 46  1  0  0  0
 37 47  1  0  0  0
 38 42  1  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 41 42  2  0  0  0
 42 49  1  0  0  0
M  END
> <s_m_entry_id>
7808

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34139.4180986965

> <r_psp_Prime_Solv_GB>
-5186.38213731258

> <r_psp_Prime_Coulomb>
-26486.071079169

> <r_psp_Prime_vdW>
-4066.37811321949

> <r_psp_Prime_Covalent>
4421.65598325284

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.88062136264

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.109596898108

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.361628708197

> <r_psp_Prime_Bond_SGB>
49972.1442251608

> <r_psp_Prime_Angle_Covalent>
2224.87430118786

> <r_psp_Prime_Angle_SGB>
-21656.9036012562

> <r_psp_Prime_Torsion_Covalent>
1729.42005335678

> <r_psp_Prime_NB14_LJ>
4237.33517493052

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25553.4227790296

> <r_psp_Prime_NB14_SGB>
-15620.1801839595

> <r_psp_Prime_NBShort_LJ>
-7888.94244862713

> <r_psp_Prime_NBShort_Lipo>
-2175.88062136264

> <r_psp_Prime_NBShort_Elec>
-53057.7512810913

> <r_psp_Prime_NBShort_SGB>
18022.7000324821

> <r_psp_Prime_NBLong_LJ>
-414.770839522875

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.25742289277

> <r_psp_Prime_NBLong_SGB>
-1162.15458902159

> <r_psp_Prime_Self_SGB>
-34741.9880207182

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
732

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKG5bY0hdMylbY0hdbjNbQ0gyXVtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.2822

> <r_epik_Ionization_Penalty_Charging>
  0.2822

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.2748

> <r_epik_Charging_Adjusted_Penalty>
0.557004266249294

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.263097

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,2735851-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
172

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-9.19087041089125

> <r_i_glide_ligand_efficiency>
-0.36763481643565

> <r_i_glide_ligand_efficiency_sa>
-1.07497072328907

> <r_i_glide_ligand_efficiency_ln>
-2.17851171554175

> <r_i_glide_gscore>
-9.46567041089125

> <r_i_glide_evdw>
-43.6377449035645

> <r_i_glide_ecoul>
-1.65607726573944

> <r_i_glide_energy>
-45.2938221693039

> <r_i_glide_einternal>
3.74889922142029

> <r_i_glide_emodel>
-66.6778078899231

> <i_i_glide_confnum>
19

> <i_i_glide_posenum>
149

> <r_i_glide_eff_state_penalty>
0.2748

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
2735851

> <s_rge_R1_s_m_title>
2735851

> <s_rge_R1_s_m_entry_id>
16095

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.108

> <s_rge_R1_s_m_smiles>
[*]c1cn(cn1)CC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
51

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
108

> <r_rge_R1_r_sd_MW>
96.1304

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
17.82

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.0896

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CCn1ccnc1

> <i_rge_R1_i_sd_canvasUID>
56

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CCn1ccnc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
855c51176c8adc5c41efdbc3d2dd4f5c9b131faf1a5de2c43902b17f

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-38.8901200178443

> <r_psp_MMGBSA_dG_Bind_Coulomb>
4.62331397275557

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.35376679594356

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0119918149271143

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.2697237886182

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
27.5958504277287

> <r_psp_MMGBSA_dG_Bind_vdW>
-52.1813356106481

> <r_psp_Lig_Strain_Energy>
14.6361130014971

> <r_psp_Lig_Strain_Coulomb>
11.8023700813008

> <r_psp_Lig_Strain_Covalent>
3.35396766405662

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
1.52215807712048

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-4.26504313854969

> <r_psp_Lig_Strain_vdW>
2.22266031756888

> <r_psp_Ligand_Energy>
-5.27693794487004

> <r_psp_Ligand_Coulomb>
-31.7785791987448

> <r_psp_Ligand_Covalent>
27.8956906354831

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-3.08626523654277

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-7.4262073777183

> <r_psp_Ligand_vdW>
9.11842323265271

> <r_psp_Complex_Energy>
-34139.4180986965

> <r_psp_Complex_Coulomb>
-26486.071079169

> <r_psp_Complex_Covalent>
4421.65598325284

> <r_psp_Complex_Hbond>
-550.109596898108

> <r_psp_Complex_Lipo>
-2175.88062136264

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5186.38213731258

> <r_psp_Complex_vdW>
-4066.37811321949

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-53.5262330192927

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-7.17905610858361

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0119918149268869

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.7918818657336

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
31.8608935662805

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-54.4039959282218

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.55560480071377

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.33340720107066

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.21812388708057

> <r_i_glide_lipo>
-4.83768662953721

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.86512924336843

> <r_i_glide_erotb>
0.667444297053534

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
172

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   336.436

> <r_qp_dipole>
     2.582

> <r_qp_SASA>
   666.531

> <r_qp_FOSA>
   368.626

> <r_qp_FISA>
    64.479

> <r_qp_PISA>
   233.426

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1156.119

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0057660

> <r_qp_ACxDN^.5/SA>
   0.0095479

> <r_qp_glob>
   0.7992450

> <r_qp_QPpolrz>
    40.417

> <r_qp_QPlogPC16>
    11.519

> <r_qp_QPlogPoct>
    18.338

> <r_qp_QPlogPw>
    10.050

> <r_qp_QPlogPo/w>
     4.297

> <r_qp_QPlogS>
    -6.155

> <r_qp_CIQPlogS>
    -4.992

> <r_qp_QPlogHERG>
    -5.894

> <r_qp_QPPCaco>
  2423.527

> <r_qp_QPlogBB>
    -0.290

> <r_qp_QPPMDCK>
  1287.931

> <r_qp_QPlogKp>
    -1.598

> <r_qp_IP(eV)>
     7.994

> <r_qp_EA(eV)>
     0.233

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.688

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    61.529

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00595408019972863

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,2735851
                    3D
 Structure written by MMmdl.
 49 52  0  0  1  0            999 V2000
   -3.3526    1.8464    0.3809 C   0  0  0  0  0  0
   -2.2684    0.9651    0.3037 C   0  0  0  0  0  0
   -0.9169    1.4108    0.3274 C   0  0  0  0  0  0
   -0.6680    2.7898    0.4409 C   0  0  0  0  0  0
   -1.7452    3.6704    0.5208 C   0  0  0  0  0  0
   -3.0572    3.2054    0.4900 C   0  0  0  0  0  0
   -0.0794    0.2452    0.2201 C   0  0  0  0  0  0
   -0.9233   -0.8694    0.1624 C   0  0  0  0  0  0
   -2.2234   -0.4055    0.1935 N   0  0  0  0  0  0
   -0.5782   -2.2680   -0.0063 C   0  0  0  0  0  0
   -1.5698   -3.1389    0.2722 N   0  0  0  0  0  0
    0.5482   -2.6129   -0.3670 O   0  0  0  0  0  0
   -1.4851   -4.5968    0.1604 C   0  0  0  0  0  0
   -2.5715   -5.3311    0.9833 C   0  0  0  0  0  0
   -2.5092   -6.8663    0.8601 C   0  0  0  0  0  0
   -2.4856   -7.3317   -0.6048 C   0  0  0  0  0  0
   -1.3307   -6.6755   -1.3783 C   0  0  0  0  0  0
   -1.3650   -5.1369   -1.2904 C   0  0  0  0  0  0
   -4.3753    1.4995    0.3591 H   0  0  0  0  0  0
    0.3439    3.1667    0.4653 H   0  0  0  0  0  0
   -1.5596    4.7311    0.6078 H   0  0  0  0  0  0
   -3.8679    3.9166    0.5531 H   0  0  0  0  0  0
   -3.0135   -1.0313    0.1368 H   0  0  0  0  0  0
   -2.4793   -2.7688    0.5043 H   0  0  0  0  0  0
   -0.5480   -4.8812    0.6464 H   0  0  0  0  0  0
   -2.5013   -5.0518    2.0357 H   0  0  0  0  0  0
   -3.5545   -5.0089    0.6356 H   0  0  0  0  0  0
   -1.6167   -7.2330    1.3697 H   0  0  0  0  0  0
   -3.3580   -7.3143    1.3786 H   0  0  0  0  0  0
   -2.3924   -8.4175   -0.6483 H   0  0  0  0  0  0
   -3.4348   -7.0865   -1.0839 H   0  0  0  0  0  0
   -0.3803   -7.0374   -0.9829 H   0  0  0  0  0  0
   -1.3603   -6.9866   -2.4235 H   0  0  0  0  0  0
   -2.2227   -4.7872   -1.8672 H   0  0  0  0  0  0
   -0.4743   -4.7357   -1.7757 H   0  0  0  0  0  0
    1.3247    0.2757   -3.0908 C   0  0  0  0  0  0
    1.7007    1.3710   -2.0808 C   0  0  0  0  0  0
    2.1456    0.7778   -0.8245 N   0  0  0  0  0  0
    1.3778    0.2574    0.1950 C   0  0  0  0  0  0
    2.3060   -0.2332    1.1068 C   0  0  0  0  0  0
    3.5539   -0.0441    0.7197 N   0  0  0  0  0  0
    3.4455    0.5534   -0.4402 C   0  0  0  0  0  0
    1.0030    0.7146   -4.0353 H   0  0  0  0  0  0
    0.5068   -0.3441   -2.7211 H   0  0  0  0  0  0
    2.1711   -0.3789   -3.3018 H   0  0  0  0  0  0
    2.5012    1.9994   -2.4737 H   0  0  0  0  0  0
    0.8511    2.0240   -1.8828 H   0  0  0  0  0  0
    2.0738   -0.7245    2.0403 H   0  0  0  0  0  0
    4.2594    0.8562   -1.0826 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 46  1  0  0  0
 37 47  1  0  0  0
 38 42  1  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 41 42  2  0  0  0
 42 49  1  0  0  0
M  END
> <s_m_entry_id>
7821

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34114.6214565276

> <r_psp_Prime_Solv_GB>
-5191.01224585926

> <r_psp_Prime_Coulomb>
-26459.0963563891

> <r_psp_Prime_vdW>
-4065.60781243284

> <r_psp_Prime_Covalent>
4423.40778136858

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.96220378128

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.098085446184

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.069850917238

> <r_psp_Prime_Bond_SGB>
49969.6534989491

> <r_psp_Prime_Angle_Covalent>
2225.15649914054

> <r_psp_Prime_Angle_SGB>
-21651.4917411952

> <r_psp_Prime_Torsion_Covalent>
1730.1814313108

> <r_psp_Prime_NB14_LJ>
4236.85274977431

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25579.4748356299

> <r_psp_Prime_NB14_SGB>
-15628.3497306737

> <r_psp_Prime_NBShort_LJ>
-7887.15871142652

> <r_psp_Prime_NBShort_Lipo>
-2175.96220378128

> <r_psp_Prime_NBShort_Elec>
-53057.9498555714

> <r_psp_Prime_NBShort_SGB>
18023.0956874434

> <r_psp_Prime_NBLong_LJ>
-415.301850780623

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.37866355242

> <r_psp_Prime_NBLong_SGB>
-1163.03910388262

> <r_psp_Prime_Self_SGB>
-34740.8808565002

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
745

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKG4zW0NIMl1bQ0gzXSlbY0hdbltjSF0zKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.3605

> <r_epik_Ionization_Penalty_Charging>
  0.3605

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.3573

> <r_epik_Charging_Adjusted_Penalty>
0.71776123208894

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
36.038582

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,2735851-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
171

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-7.96461348698076

> <r_i_glide_ligand_efficiency>
-0.31858453947923

> <r_i_glide_ligand_efficiency_sa>
-0.931546843558136

> <r_i_glide_ligand_efficiency_ln>
-1.88785207662033

> <r_i_glide_gscore>
-8.32191348698076

> <r_i_glide_evdw>
-42.6647262573242

> <r_i_glide_ecoul>
0.0833229124546051

> <r_i_glide_energy>
-42.5814033448696

> <r_i_glide_einternal>
1.46278429031372

> <r_i_glide_emodel>
-63.033920159072

> <i_i_glide_confnum>
30

> <i_i_glide_posenum>
399

> <r_i_glide_eff_state_penalty>
0.3573

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
2735851

> <s_rge_R1_s_m_title>
2735851

> <s_rge_R1_s_m_entry_id>
16094

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.108

> <s_rge_R1_s_m_smiles>
[*]c1cncn1CC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
51

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
108

> <r_rge_R1_r_sd_MW>
96.1304

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
17.82

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.0896

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CCn1ccnc1

> <i_rge_R1_i_sd_canvasUID>
56

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CCn1ccnc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
fbb9475e660dbe8367e1054ea8fb1e2cbea2582a654ff29eb721aa97

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-39.0026829151102

> <r_psp_MMGBSA_dG_Bind_Coulomb>
4.86542804653436

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.25960119417687

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.000480363002793638

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.7173128340314

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
27.0478874213995

> <r_psp_MMGBSA_dG_Bind_vdW>
-51.4578063800946

> <r_psp_Lig_Strain_Energy>
5.31926405944604

> <r_psp_Lig_Strain_Coulomb>
-1.10250540425787

> <r_psp_Lig_Strain_Covalent>
4.25980206228936

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0397119679801361

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.073247878009397

> <r_psp_Lig_Strain_vdW>
2.12843149138528

> <r_psp_Ligand_Energy>
19.6322671212952

> <r_psp_Ligand_Coulomb>
-5.04597049260865

> <r_psp_Ligand_Covalent>
28.7416543529937

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.72025860977161

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.5083529180657

> <r_psp_Ligand_vdW>
9.16519478874751

> <r_psp_Complex_Energy>
-34114.6214565276

> <r_psp_Complex_Coulomb>
-26459.0963563891

> <r_psp_Complex_Covalent>
4423.40778136858

> <r_psp_Complex_Hbond>
-550.098085446184

> <r_psp_Complex_Lipo>
-2175.96220378128

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5191.01224585926

> <r_psp_Complex_vdW>
-4065.60781243284

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-44.3219469745018

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
5.96793345075275

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.000480363002566264

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.6776008660463

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
26.9746395433922

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-53.5862378714842

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.56010731660441

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.34016097490661

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.24480466697041

> <r_i_glide_lipo>
-3.8761273641199

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.99249254391637

> <r_i_glide_erotb>
0.667444297053534

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1890

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   336.436

> <r_qp_dipole>
     9.293

> <r_qp_SASA>
   647.608

> <r_qp_FOSA>
   337.955

> <r_qp_FISA>
    71.657

> <r_qp_PISA>
   237.996

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1138.621

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0758526

> <r_qp_ACxDN^.5/SA>
   0.0087350

> <r_qp_glob>
   0.8142769

> <r_qp_QPpolrz>
    39.760

> <r_qp_QPlogPC16>
    11.423

> <r_qp_QPlogPoct>
    18.899

> <r_qp_QPlogPw>
     9.591

> <r_qp_QPlogPo/w>
     4.346

> <r_qp_QPlogS>
    -5.977

> <r_qp_CIQPlogS>
    -5.173

> <r_qp_QPlogHERG>
    -5.672

> <r_qp_QPPCaco>
  2071.948

> <r_qp_QPlogBB>
    -0.338

> <r_qp_QPPMDCK>
  1087.222

> <r_qp_QPlogKp>
    -1.714

> <r_qp_IP(eV)>
     8.415

> <r_qp_EA(eV)>
     0.610

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.735

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    64.382

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00686534797604473

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,2735851
                    3D
 Structure written by MMmdl.
 49 52  0  0  1  0            999 V2000
   -3.3701    1.8611    0.4159 C   0  0  0  0  0  0
   -2.2855    0.9811    0.3278 C   0  0  0  0  0  0
   -0.9345    1.4286    0.3449 C   0  0  0  0  0  0
   -0.6862    2.8072    0.4622 C   0  0  0  0  0  0
   -1.7638    3.6862    0.5523 C   0  0  0  0  0  0
   -3.0752    3.2199    0.5284 C   0  0  0  0  0  0
   -0.0961    0.2652    0.2273 C   0  0  0  0  0  0
   -0.9389   -0.8504    0.1662 C   0  0  0  0  0  0
   -2.2394   -0.3888    0.2096 N   0  0  0  0  0  0
   -0.5919   -2.2459   -0.0196 C   0  0  0  0  0  0
   -1.5735   -3.1229    0.2747 N   0  0  0  0  0  0
    0.5280   -2.5832   -0.4070 O   0  0  0  0  0  0
   -1.4825   -4.5801    0.1577 C   0  0  0  0  0  0
   -2.5535   -5.3229    0.9929 C   0  0  0  0  0  0
   -2.4809   -6.8576    0.8679 C   0  0  0  0  0  0
   -2.4693   -7.3221   -0.5974 C   0  0  0  0  0  0
   -1.3286   -6.6559   -1.3834 C   0  0  0  0  0  0
   -1.3765   -5.1177   -1.2950 C   0  0  0  0  0  0
   -4.3926    1.5136    0.3985 H   0  0  0  0  0  0
    0.3255    3.1853    0.4818 H   0  0  0  0  0  0
   -1.5786    4.7469    0.6419 H   0  0  0  0  0  0
   -3.8859    3.9303    0.5996 H   0  0  0  0  0  0
   -3.0289   -1.0154    0.1534 H   0  0  0  0  0  0
   -2.4798   -2.7580    0.5262 H   0  0  0  0  0  0
   -0.5373   -4.8590    0.6309 H   0  0  0  0  0  0
   -2.4725   -5.0434    2.0444 H   0  0  0  0  0  0
   -3.5433   -5.0078    0.6580 H   0  0  0  0  0  0
   -1.5805   -7.2179    1.3681 H   0  0  0  0  0  0
   -3.3207   -7.3126    1.3946 H   0  0  0  0  0  0
   -2.3677   -8.4071   -0.6433 H   0  0  0  0  0  0
   -3.4258   -7.0842   -1.0656 H   0  0  0  0  0  0
   -0.3706   -7.0088   -0.9982 H   0  0  0  0  0  0
   -1.3665   -6.9677   -2.4278 H   0  0  0  0  0  0
   -2.2449   -4.7760   -1.8602 H   0  0  0  0  0  0
   -0.4965   -4.7078   -1.7922 H   0  0  0  0  0  0
    1.2205    0.2361   -3.0959 C   0  0  0  0  0  0
    1.6244    1.3529   -2.1213 C   0  0  0  0  0  0
    2.1020    0.7889   -0.8635 N   0  0  0  0  0  0
    3.4094    0.5857   -0.5018 C   0  0  0  0  0  0
    3.3604   -0.0172    0.7432 C   0  0  0  0  0  0
    2.1176   -0.1994    1.1503 N   0  0  0  0  0  0
    1.3630    0.2838    0.1880 C   0  0  0  0  0  0
    0.8686    0.6547   -4.0389 H   0  0  0  0  0  0
    0.4164   -0.3788   -2.6894 H   0  0  0  0  0  0
    2.0624   -0.4202   -3.3193 H   0  0  0  0  0  0
    2.4150    1.9697   -2.5505 H   0  0  0  0  0  0
    0.7816    2.0122   -1.9155 H   0  0  0  0  0  0
    4.2268    0.8735   -1.1468 H   0  0  0  0  0  0
    4.2070   -0.3260    1.3386 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 46  1  0  0  0
 37 47  1  0  0  0
 38 42  1  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 49  1  0  0  0
 41 42  2  0  0  0
M  END
> <s_m_entry_id>
7856

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34112.4431778341

> <r_psp_Prime_Solv_GB>
-5186.9427756002

> <r_psp_Prime_Coulomb>
-26467.7053106258

> <r_psp_Prime_vdW>
-4059.61618557315

> <r_psp_Prime_Covalent>
4422.424976284

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2174.19464058504

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.15670774639

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.345614951309

> <r_psp_Prime_Bond_SGB>
49970.5738810339

> <r_psp_Prime_Angle_Covalent>
2224.36789994196

> <r_psp_Prime_Angle_SGB>
-21649.2410558752

> <r_psp_Prime_Torsion_Covalent>
1730.71146139073

> <r_psp_Prime_NB14_LJ>
4237.43887135232

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25597.3841795098

> <r_psp_Prime_NB14_SGB>
-15631.5839588799

> <r_psp_Prime_NBShort_LJ>
-7882.30959252636

> <r_psp_Prime_NBShort_Lipo>
-2174.19464058504

> <r_psp_Prime_NBShort_Elec>
-53081.8363972337

> <r_psp_Prime_NBShort_SGB>
18027.8353808604

> <r_psp_Prime_NBLong_LJ>
-414.745464399107

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.74690709811

> <r_psp_Prime_NBLong_SGB>
-1162.6136041051

> <r_psp_Prime_Self_SGB>
-34741.9134186343

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
780

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11bQ0gyXW4xW2NIXVtjSF1uYzEtYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.2822

> <r_epik_Ionization_Penalty_Charging>
  0.2822

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.2748

> <r_epik_Charging_Adjusted_Penalty>
0.557004266249289

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
37.65942

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,2735851-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
173

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.9172067560039

> <r_i_glide_ligand_efficiency>
-0.356688270240156

> <r_i_glide_ligand_efficiency_sa>
-1.04296282807562

> <r_i_glide_ligand_efficiency_ln>
-2.1136452282955

> <r_i_glide_gscore>
-9.1920067560039

> <r_i_glide_evdw>
-41.5469284057617

> <r_i_glide_ecoul>
-2.24819016456604

> <r_i_glide_energy>
-43.7951185703278

> <r_i_glide_einternal>
2.35451793670654

> <r_i_glide_emodel>
-65.8534034074526

> <i_i_glide_confnum>
31

> <i_i_glide_posenum>
91

> <r_i_glide_eff_state_penalty>
0.2748

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
2735851

> <s_rge_R1_s_m_title>
2735851

> <s_rge_R1_s_m_entry_id>
16096

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.108

> <s_rge_R1_s_m_smiles>
[*]c1nccn1CC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
51

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
108

> <r_rge_R1_r_sd_MW>
96.1304

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
17.82

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.0896

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CCn1ccnc1

> <i_rge_R1_i_sd_canvasUID>
56

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CCn1ccnc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
ed21ffdf005df4944c09579a075a8220564f116a413d91a957f1608e

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-43.0996553490186

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-9.73275762956473

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.07573722604684

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0591026632089324

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.1030879412615

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
31.4811077387249

> <r_psp_MMGBSA_dG_Bind_vdW>
-44.761552079653

> <r_psp_Lig_Strain_Energy>
3.56923308577491

> <r_psp_Lig_Strain_Coulomb>
-0.481558461608138

> <r_psp_Lig_Strain_Covalent>
2.07593809415999

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0843119215910528

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.395587791764783

> <r_psp_Lig_Strain_vdW>
1.49495373986717

> <r_psp_Ligand_Energy>
25.9075182486983

> <r_psp_Ligand_Coulomb>
0.943260946789415

> <r_psp_Ligand_Covalent>
29.9427132365481

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.56692030630247

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.8721029763318

> <r_psp_Ligand_vdW>
8.46056734799511

> <r_psp_Complex_Energy>
-34112.4431778341

> <r_psp_Complex_Coulomb>
-26467.7053106258

> <r_psp_Complex_Covalent>
4422.424976284

> <r_psp_Complex_Hbond>
-550.15670774639

> <r_psp_Complex_Lipo>
-2174.19464058504

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5186.9427756002

> <r_psp_Complex_vdW>
-4059.61618557315

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-46.6688884347386

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-9.25119916799667

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0591026632087051

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.1873998628475

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
31.0855199469615

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.256505819525

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.72398621396074

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.58597932094112

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.2159099101631

> <r_i_glide_lipo>
-4.64666321860618

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.79821288947826

> <r_i_glide_erotb>
0.667444297053534

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
405

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   336.436

> <r_qp_dipole>
     7.542

> <r_qp_SASA>
   648.094

> <r_qp_FOSA>
   337.267

> <r_qp_FISA>
    60.011

> <r_qp_PISA>
   250.816

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1138.184

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0499714

> <r_qp_ACxDN^.5/SA>
   0.0087285

> <r_qp_glob>
   0.8134587

> <r_qp_QPpolrz>
    39.865

> <r_qp_QPlogPC16>
    11.427

> <r_qp_QPlogPoct>
    18.540

> <r_qp_QPlogPw>
     9.601

> <r_qp_QPlogPo/w>
     4.438

> <r_qp_QPlogS>
    -5.985

> <r_qp_CIQPlogS>
    -5.173

> <r_qp_QPlogHERG>
    -5.747

> <r_qp_QPPCaco>
  2671.866

> <r_qp_QPlogBB>
    -0.222

> <r_qp_QPPMDCK>
  1431.153

> <r_qp_QPlogKp>
    -1.454

> <r_qp_IP(eV)>
     8.401

> <r_qp_EA(eV)>
     0.513

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.734

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    63.916

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0122434287434793

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,2737158
                    3D
 Structure written by MMmdl.
 52 54  0  0  1  0            999 V2000
   -1.6819    4.6733   -1.6989 C   0  0  0  0  0  0
   -1.3228    3.6411   -0.8250 C   0  0  0  0  0  0
   -0.8805    2.3678   -1.2811 C   0  0  0  0  0  0
   -0.8046    2.1462   -2.6676 C   0  0  0  0  0  0
   -1.1615    3.1710   -3.5423 C   0  0  0  0  0  0
   -1.5899    4.4062   -3.0648 C   0  0  0  0  0  0
   -0.5982    1.5576   -0.1222 C   0  0  0  0  0  0
   -0.8732    2.3542    0.9984 C   0  0  0  0  0  0
   -1.3038    3.5858    0.5473 N   0  0  0  0  0  0
   -0.7518    2.0146    2.4056 C   0  0  0  0  0  0
   -1.0712    3.0011    3.2687 N   0  0  0  0  0  0
   -0.3670    0.9022    2.7678 O   0  0  0  0  0  0
   -1.0444    2.9005    4.7296 C   0  0  0  0  0  0
   -0.9653    4.2799    5.4278 C   0  0  0  0  0  0
   -0.9652    4.1959    6.9670 C   0  0  0  0  0  0
   -2.1273    3.3448    7.5034 C   0  0  0  0  0  0
   -2.1198    1.9393    6.8813 C   0  0  0  0  0  0
   -2.1350    1.9801    5.3406 C   0  0  0  0  0  0
   -2.0170    5.6365   -1.3424 H   0  0  0  0  0  0
   -0.4773    1.1942   -3.0586 H   0  0  0  0  0  0
   -1.1069    3.0045   -4.6084 H   0  0  0  0  0  0
   -1.8597    5.1776   -3.7714 H   0  0  0  0  0  0
   -1.5622    4.3261    1.1833 H   0  0  0  0  0  0
   -1.4575    3.8560    2.8972 H   0  0  0  0  0  0
   -0.0948    2.4223    4.9841 H   0  0  0  0  0  0
   -0.0759    4.8189    5.0975 H   0  0  0  0  0  0
   -1.8277    4.8773    5.1273 H   0  0  0  0  0  0
   -0.0193    3.7690    7.3042 H   0  0  0  0  0  0
   -1.0128    5.1990    7.3927 H   0  0  0  0  0  0
   -2.0634    3.2707    8.5898 H   0  0  0  0  0  0
   -3.0760    3.8380    7.2857 H   0  0  0  0  0  0
   -1.2326    1.4007    7.2179 H   0  0  0  0  0  0
   -2.9753    1.3685    7.2447 H   0  0  0  0  0  0
   -3.1155    2.3396    5.0247 H   0  0  0  0  0  0
   -2.0347    0.9631    4.9592 H   0  0  0  0  0  0
   -0.0943    0.1182   -0.1699 C   0  0  0  0  0  0
    1.4326   -0.0198    0.0758 C   0  0  2  0  0  0
    2.2037    0.5833   -1.1115 N   0  3  0  0  0  0
    1.9189   -1.4784    0.2878 C   0  0  0  0  0  0
    1.4601   -2.1383    1.6042 C   0  0  0  0  0  0
    1.9224   -1.4066    2.7206 O   0  0  0  0  0  0
   -0.6328   -0.4613    0.5786 H   0  0  0  0  0  0
   -0.3702   -0.3582   -1.1127 H   0  0  0  0  0  0
    1.7550    0.6113    0.9060 H   0  0  0  0  0  0
    2.0090    0.0617   -1.9540 H   0  0  0  0  0  0
    1.5853   -2.1003   -0.5451 H   0  0  0  0  0  0
    3.0102   -1.5272    0.2645 H   0  0  0  0  0  0
    0.3728   -2.1553    1.6724 H   0  0  0  0  0  0
    1.8087   -3.1694    1.6709 H   0  0  0  0  0  0
    1.5689   -1.8083    3.5181 H   0  0  0  0  0  0
    3.1971    0.5564   -0.9311 H   0  0  0  0  0  0
    1.9229    1.5434   -1.2511 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 44  1  0  0  0
 38 45  1  0  0  0
 38 51  1  0  0  0
 38 52  1  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 41 50  1  0  0  0
M  CHG  1  38   1
M  END
> <s_m_entry_id>
7107

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34128.6223218824

> <r_psp_Prime_Solv_GB>
-5273.64219176698

> <r_psp_Prime_Coulomb>
-26404.7737827281

> <r_psp_Prime_vdW>
-4049.73721048292

> <r_psp_Prime_Covalent>
4422.66617537173

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.88845778754

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.994320501046

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.603818817002

> <r_psp_Prime_Bond_SGB>
49975.6397396848

> <r_psp_Prime_Angle_Covalent>
2224.93424923562

> <r_psp_Prime_Angle_SGB>
-21654.2712412126

> <r_psp_Prime_Torsion_Covalent>
1730.12810731911

> <r_psp_Prime_NB14_LJ>
4241.64932695276

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25565.8208765696

> <r_psp_Prime_NB14_SGB>
-15620.5592473116

> <r_psp_Prime_NBShort_LJ>
-7875.79593233906

> <r_psp_Prime_NBShort_Lipo>
-2175.88845778754

> <r_psp_Prime_NBShort_Elec>
-53039.0832949061

> <r_psp_Prime_NBShort_SGB>
17994.6073255018

> <r_psp_Prime_NBLong_LJ>
-415.590605096619

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1068.48863560844

> <r_psp_Prime_NBLong_SGB>
-1223.57730509125

> <r_psp_Prime_Self_SGB>
-34745.4814633381

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
31

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NASF0oW05IMl0pW0NIMl1bQ0gyXVtPSF0pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0021

> <r_epik_Ionization_Penalty_Charging>
  0.0021

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.00213122373779128

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.768203

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,2737158-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2190

> <i_i_glide_rotatable_bonds>
8

> <r_i_docking_score>
-7.39442020246606

> <r_i_glide_ligand_efficiency>
-0.308100841769419

> <r_i_glide_ligand_efficiency_sa>
-0.888716612365128

> <r_i_glide_ligand_efficiency_ln>
-1.76982406228363

> <r_i_glide_gscore>
-7.39442020246606

> <r_i_glide_evdw>
-37.7617683410645

> <r_i_glide_ecoul>
-3.06423377990723

> <r_i_glide_energy>
-40.8260021209717

> <r_i_glide_einternal>
12.3468456268311

> <r_i_glide_emodel>
-49.8632525046412

> <i_i_glide_confnum>
207

> <i_i_glide_posenum>
372

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
2737158

> <s_rge_R1_s_m_title>
2737158

> <s_rge_R1_s_m_entry_id>
17796

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.915

> <s_rge_R1_s_m_smiles>
[*]C[C@H](N)CCO

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
754

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
915

> <r_rge_R1_r_sd_MW>
89.1362

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
46.25

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.7471

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
C[C@H](N)CCO

> <i_rge_R1_i_sd_canvasUID>
856

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
C[C@H](N)CCO

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
74f61c60be47f7e6dea23b9b468887fb4287f71d37968655919e17fb

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-43.9866334972321

> <r_psp_MMGBSA_dG_Bind_Coulomb>
56.0040734668728

> <r_psp_MMGBSA_dG_Bind_Covalent>
9.57641035309553

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.896715417864584

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.714618709741

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-46.0233597487813

> <r_psp_MMGBSA_dG_Bind_vdW>
-38.9324234407263

> <r_psp_Lig_Strain_Energy>
12.4844257188712

> <r_psp_Lig_Strain_Coulomb>
-2.11417848046136

> <r_psp_Lig_Strain_Covalent>
9.57661122120846

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.152185619012314

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.591512321510521

> <r_psp_Lig_Strain_vdW>
4.58266627562589

> <r_psp_Ligand_Energy>
10.6153523486122

> <r_psp_Ligand_Coulomb>
-1.86204225198384

> <r_psp_Ligand_Covalent>
22.6832391972261

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.64920674031921

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-21.0670516556087

> <r_psp_Ligand_vdW>
12.5104137992978

> <r_psp_Complex_Energy>
-34128.6223218824

> <r_psp_Complex_Coulomb>
-26404.7737827281

> <r_psp_Complex_Covalent>
4422.66617537173

> <r_psp_Complex_Hbond>
-550.994320501046

> <r_psp_Complex_Lipo>
-2175.88845778754

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5273.64219176698

> <r_psp_Complex_vdW>
-4049.73721048292

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-56.4710592160482

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
58.1182519472932

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.896715417864357

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.5624330907235

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-46.6148720702895

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-43.5150897163567

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.832776395718

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.74916459357701

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.5280198109771

> <r_i_glide_lipo>
-4.06558477624114

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.18683727897735

> <r_i_glide_erotb>
1.20572533679174

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2307

> <s_rge_R1_s_st_Chirality_1>
2_S_3_4_1_10

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
8

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   329.441

> <r_qp_dipole>
     5.930

> <r_qp_SASA>
   637.271

> <r_qp_FOSA>
   352.699

> <r_qp_FISA>
   113.000

> <r_qp_PISA>
   171.572

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1123.546

> <r_qp_donorHB>
     5.000

> <r_qp_accptHB>
     5.200

> <r_qp_dip^2/V>
   0.0312970

> <r_qp_ACxDN^.5/SA>
   0.0182459

> <r_qp_glob>
   0.8201655

> <r_qp_QPpolrz>
    35.312

> <r_qp_QPlogPC16>
    11.783

> <r_qp_QPlogPoct>
    21.689

> <r_qp_QPlogPw>
    13.869

> <r_qp_QPlogPo/w>
     2.294

> <r_qp_QPlogS>
    -2.865

> <r_qp_CIQPlogS>
    -2.955

> <r_qp_QPlogHERG>
    -5.986

> <r_qp_QPPCaco>
   209.518

> <r_qp_QPlogBB>
    -0.640

> <r_qp_QPPMDCK>
   101.053

> <r_qp_QPlogKp>
    -4.292

> <r_qp_IP(eV)>
     8.363

> <r_qp_EA(eV)>
     0.397

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.016

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    81.925

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    96.495

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0229531634020218

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,2740488
                    3D
 Structure written by MMmdl.
 54 56  0  0  1  0            999 V2000
    2.3339    2.6271   -4.5352 C   0  0  0  0  0  0
    2.5175    2.0760   -3.2623 C   0  0  0  0  0  0
    1.4412    1.8560   -2.3521 C   0  0  0  0  0  0
    0.1490    2.2376   -2.7598 C   0  0  0  0  0  0
   -0.0381    2.7893   -4.0255 C   0  0  0  0  0  0
    1.0327    2.9756   -4.8930 C   0  0  0  0  0  0
    2.0108    1.2593   -1.1633 C   0  0  0  0  0  0
    3.3949    1.1898   -1.3577 C   0  0  0  0  0  0
    3.6618    1.6556   -2.6280 N   0  0  0  0  0  0
    4.4121    0.6617   -0.4659 C   0  0  0  0  0  0
    5.6862    0.8788   -0.8528 N   0  0  0  0  0  0
    4.1101    0.0721    0.5733 O   0  0  0  0  0  0
    6.8856    0.4337   -0.1398 C   0  0  0  0  0  0
    7.0989   -1.1039   -0.1078 C   0  0  0  0  0  0
    8.3940   -1.5340    0.6089 C   0  0  0  0  0  0
    9.6292   -0.7868    0.0816 C   0  0  0  0  0  0
    9.4368    0.7357    0.1667 C   0  0  0  0  0  0
    8.1607    1.2044   -0.5604 C   0  0  0  0  0  0
    3.1581    2.7841   -5.2155 H   0  0  0  0  0  0
   -0.7008    2.1112   -2.1123 H   0  0  0  0  0  0
   -1.0310    3.0777   -4.3382 H   0  0  0  0  0  0
    0.8515    3.4062   -5.8671 H   0  0  0  0  0  0
    4.5990    1.6744   -3.0026 H   0  0  0  0  0  0
    5.8450    1.3107   -1.7509 H   0  0  0  0  0  0
    6.7358    0.7200    0.9045 H   0  0  0  0  0  0
    6.2514   -1.5986    0.3680 H   0  0  0  0  0  0
    7.1437   -1.4736   -1.1334 H   0  0  0  0  0  0
    8.2904   -1.3502    1.6794 H   0  0  0  0  0  0
    8.5371   -2.6099    0.5002 H   0  0  0  0  0  0
   10.5128   -1.0820    0.6487 H   0  0  0  0  0  0
    9.8195   -1.0760   -0.9532 H   0  0  0  0  0  0
    9.3857    1.0351    1.2148 H   0  0  0  0  0  0
   10.3080    1.2428   -0.2497 H   0  0  0  0  0  0
    8.3182    1.0655   -1.6312 H   0  0  0  0  0  0
    8.0262    2.2748   -0.3967 H   0  0  0  0  0  0
   -1.0956    0.6092    0.4567 C   0  0  0  0  0  0
    0.2251   -0.1142    0.1039 C   0  0  0  0  0  0
    0.5839   -1.0214    1.3057 C   0  0  0  0  0  0
    1.3029    0.8722   -0.0433 N   0  0  0  0  0  0
   -0.0058   -1.0010   -1.1636 C   0  0  0  0  0  0
    1.1501   -1.9385   -1.5814 C   0  0  0  0  0  0
    0.8459   -2.5965   -2.7926 O   0  0  0  0  0  0
   -1.8955   -0.1022    0.6678 H   0  0  0  0  0  0
   -1.4518    1.2487   -0.3466 H   0  0  0  0  0  0
   -0.9863    1.2380    1.3418 H   0  0  0  0  0  0
   -0.1531   -1.8133    1.4470 H   0  0  0  0  0  0
    0.6304   -0.4556    2.2378 H   0  0  0  0  0  0
    1.5568   -1.4998    1.1828 H   0  0  0  0  0  0
    1.8353    0.8712    0.8155 H   0  0  0  0  0  0
   -0.8894   -1.6208   -1.0004 H   0  0  0  0  0  0
   -0.2645   -0.3641   -2.0090 H   0  0  0  0  0  0
    2.0819   -1.3891   -1.7030 H   0  0  0  0  0  0
    1.3612   -2.6726   -0.8043 H   0  0  0  0  0  0
    1.5831   -3.1664   -3.0235 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 38 46  1  0  0  0
 38 47  1  0  0  0
 38 48  1  0  0  0
 39 49  1  0  0  0
 40 41  1  0  0  0
 40 50  1  0  0  0
 40 51  1  0  0  0
 41 42  1  0  0  0
 41 52  1  0  0  0
 41 53  1  0  0  0
 42 54  1  0  0  0
M  END
> <s_m_entry_id>
7394

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34144.9682314135

> <r_psp_Prime_Solv_GB>
-5187.37351044964

> <r_psp_Prime_Coulomb>
-26500.5475592577

> <r_psp_Prime_vdW>
-4057.4395877825

> <r_psp_Prime_Covalent>
4424.43627355608

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.67810248857

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.113211003567

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.181555918943

> <r_psp_Prime_Bond_SGB>
49988.5437776554

> <r_psp_Prime_Angle_Covalent>
2224.09868040504

> <r_psp_Prime_Angle_SGB>
-21666.1446853067

> <r_psp_Prime_Torsion_Covalent>
1733.15603723209

> <r_psp_Prime_NB14_LJ>
4240.62488310118

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25478.7123682733

> <r_psp_Prime_NB14_SGB>
-15601.2285656574

> <r_psp_Prime_NBShort_LJ>
-7882.39295780869

> <r_psp_Prime_NBShort_Lipo>
-2177.67810248857

> <r_psp_Prime_NBShort_Elec>
-52998.3564047922

> <r_psp_Prime_NBShort_SGB>
18008.7659799027

> <r_psp_Prime_NBLong_LJ>
-415.671513074994

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.09647726115

> <r_psp_Prime_NBLong_SGB>
-1163.34557124658

> <r_psp_Prime_Self_SGB>
-34753.964445797

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
318

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtOSF1DKFtDSDNdKShbQ0gzXSlbQ0gyXVtDSDJdW09IXSljKFtuSF0yKUMoPU8pW05IXVtDSF0zW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTM=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
39.167812

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,2740488-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1847

> <i_i_glide_rotatable_bonds>
8

> <r_i_docking_score>
-7.5929680518269

> <r_i_glide_ligand_efficiency>
-0.303718722073076

> <r_i_glide_ligand_efficiency_sa>
-0.888078929816146

> <r_i_glide_ligand_efficiency_ln>
-1.7997609711739

> <r_i_glide_gscore>
-7.5929680518269

> <r_i_glide_evdw>
-37.3360748291016

> <r_i_glide_ecoul>
-0.68828010559082

> <r_i_glide_energy>
-38.0243549346924

> <r_i_glide_einternal>
3.31823420524597

> <r_i_glide_emodel>
-55.4188988442323

> <i_i_glide_confnum>
107

> <i_i_glide_posenum>
207

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
2740488

> <s_rge_R1_s_m_title>
2740488

> <s_rge_R1_s_m_entry_id>
17537

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.809

> <s_rge_R1_s_m_smiles>
[*]NC(C)(C)CCO

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
665

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
809

> <r_rge_R1_r_sd_MW>
103.1628

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
46.25

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.5421

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(C)(N)CCO

> <i_rge_R1_i_sd_canvasUID>
750

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(C)(N)CCO

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
fe2de9dc89c5bbed1d4b6522f7f00a44b5168e28d52cc90a0c87427a

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-43.7358436219001

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.11613857404518

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.45370522890153

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0156059203862924

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.1872405540034

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.1203689349204

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.9909327371852

> <r_psp_Lig_Strain_Energy>
5.02018165421083

> <r_psp_Lig_Strain_Coulomb>
-0.104160881291172

> <r_psp_Lig_Strain_Covalent>
3.45390609701683

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0371490656998485

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.00339011418577684

> <r_psp_Lig_Strain_vdW>
1.71097561837072

> <r_psp_Ligand_Energy>
-5.98134705776405

> <r_psp_Ligand_Coulomb>
-38.5156067406485

> <r_psp_Ligand_Covalent>
30.5760425057648

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.96622959708287

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-8.94209902196783

> <r_psp_Ligand_vdW>
12.8665457961704

> <r_psp_Complex_Energy>
-34144.9682314135

> <r_psp_Complex_Coulomb>
-26500.5475592577

> <r_psp_Complex_Covalent>
4424.43627355608

> <r_psp_Complex_Hbond>
-550.113211003567

> <r_psp_Complex_Lipo>
-2177.67810248857

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.37351044964

> <r_psp_Complex_vdW>
-4057.4395877825

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.7560252760595

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.01197769279679

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.00020086811400688

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.015605920386065

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.1500914882986

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.1237590491082

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.7019083555601

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.74943374487601

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.62415061731401

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.3667055958601

> <r_i_glide_lipo>
-4.91217685410145

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.83671439375752

> <r_i_glide_erotb>
1.12596895332577

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2210

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   343.468

> <r_qp_dipole>
     5.693

> <r_qp_SASA>
   629.475

> <r_qp_FOSA>
   383.763

> <r_qp_FISA>
    96.837

> <r_qp_PISA>
   148.875

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1149.303

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0282002

> <r_qp_ACxDN^.5/SA>
   0.0115566

> <r_qp_glob>
   0.8429653

> <r_qp_QPpolrz>
    36.768

> <r_qp_QPlogPC16>
    11.314

> <r_qp_QPlogPoct>
    18.720

> <r_qp_QPlogPw>
     9.892

> <r_qp_QPlogPo/w>
     3.338

> <r_qp_QPlogS>
    -3.538

> <r_qp_CIQPlogS>
    -3.783

> <r_qp_QPlogHERG>
    -5.509

> <r_qp_QPPCaco>
   298.193

> <r_qp_QPlogBB>
    -0.368

> <r_qp_QPPMDCK>
   147.987

> <r_qp_QPlogKp>
    -4.170

> <r_qp_IP(eV)>
     7.682

> <r_qp_EA(eV)>
     0.323

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.480

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    90.778

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    81.908

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00672459383652986

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,2800665
                    3D
 Structure written by MMmdl.
 51 54  0  0  1  0            999 V2000
   -3.4413   -1.3015   -0.6417 C   0  0  0  0  0  0
   -2.2768   -0.5578   -0.4209 C   0  0  0  0  0  0
   -1.0281   -1.1662   -0.1012 C   0  0  0  0  0  0
   -0.9752   -2.5675    0.0051 C   0  0  0  0  0  0
   -2.1340   -3.3103   -0.2134 C   0  0  0  0  0  0
   -3.3378   -2.6880   -0.5312 C   0  0  0  0  0  0
   -0.0683   -0.0985    0.0404 C   0  0  0  0  0  0
   -0.7458    1.1069   -0.1576 C   0  0  0  0  0  0
   -2.0559    0.8012   -0.4523 N   0  0  0  0  0  0
   -0.2583    2.4677   -0.1642 C   0  0  0  0  0  0
    0.9991    2.6149    0.2923 N   0  0  0  0  0  0
   -0.9643    3.4039   -0.5459 O   0  0  0  0  0  0
    1.7467    3.8692    0.3740 C   0  0  0  0  0  0
    2.9398    3.7879    1.3569 C   0  0  0  0  0  0
    3.7840    5.0750    1.4230 C   0  0  0  0  0  0
    4.2114    5.5620    0.0297 C   0  0  0  0  0  0
    2.9928    5.7625   -0.8847 C   0  0  0  0  0  0
    2.1283    4.4915   -0.9965 C   0  0  0  0  0  0
   -4.3827   -0.8317   -0.8860 H   0  0  0  0  0  0
   -0.0541   -3.0721    0.2540 H   0  0  0  0  0  0
   -2.0980   -4.3872   -0.1351 H   0  0  0  0  0  0
   -4.2156   -3.2960   -0.6945 H   0  0  0  0  0  0
   -2.7346    1.5213   -0.6549 H   0  0  0  0  0  0
    1.5227    1.7759    0.4988 H   0  0  0  0  0  0
    1.0769    4.5981    0.8373 H   0  0  0  0  0  0
    2.5873    3.5366    2.3584 H   0  0  0  0  0  0
    3.5985    2.9784    1.0426 H   0  0  0  0  0  0
    3.2092    5.8584    1.9194 H   0  0  0  0  0  0
    4.6652    4.9073    2.0435 H   0  0  0  0  0  0
    4.7684    6.4956    0.1171 H   0  0  0  0  0  0
    4.8942    4.8391   -0.4195 H   0  0  0  0  0  0
    2.3823    6.5799   -0.4977 H   0  0  0  0  0  0
    3.3207    6.0742   -1.8772 H   0  0  0  0  0  0
    2.6907    3.7559   -1.5728 H   0  0  0  0  0  0
    1.2320    4.7235   -1.5733 H   0  0  0  0  0  0
    1.2692   -0.2194    0.3242 O   0  0  0  0  0  0
    1.9855   -1.1297   -0.5076 C   0  0  0  0  0  0
    3.4246   -0.6327   -0.7399 C   0  0  2  0  0  0
    4.2610   -0.3799    0.5132 C   0  0  0  0  0  0
    5.2782    0.6514    0.0717 C   0  0  0  0  0  0
    4.6775    1.2625   -1.1989 C   0  0  0  0  0  0
    3.4017    0.6449   -1.3673 O   0  0  0  0  0  0
    3.9158   -1.3537   -1.3965 H   0  0  0  0  0  0
    2.0158   -2.1029   -0.0173 H   0  0  0  0  0  0
    1.5035   -1.2785   -1.4773 H   0  0  0  0  0  0
    3.6325    0.0216    1.3098 H   0  0  0  0  0  0
    4.6820   -1.2976    0.9250 H   0  0  0  0  0  0
    5.4505    1.4007    0.8451 H   0  0  0  0  0  0
    6.2365    0.1795   -0.1495 H   0  0  0  0  0  0
    4.5694    2.3443   -1.1290 H   0  0  0  0  0  0
    5.2978    1.0515   -2.0710 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 42  1  0  0  0
 38 39  1  0  0  0
 38 43  1  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
M  END
> <s_m_entry_id>
7635

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34107.4033793395

> <r_psp_Prime_Solv_GB>
-5187.34113515256

> <r_psp_Prime_Coulomb>
-26453.4976714682

> <r_psp_Prime_vdW>
-4059.92732753705

> <r_psp_Prime_Covalent>
4417.09074500438

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.356862759

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.118593439499

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.47331484469

> <r_psp_Prime_Bond_SGB>
49967.533869919

> <r_psp_Prime_Angle_Covalent>
2226.2947063079

> <r_psp_Prime_Angle_SGB>
-21647.3621931332

> <r_psp_Prime_Torsion_Covalent>
1723.32272385179

> <r_psp_Prime_NB14_LJ>
4237.02204477084

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25571.5979534226

> <r_psp_Prime_NB14_SGB>
-15622.4171869025

> <r_psp_Prime_NBShort_LJ>
-7882.32908471552

> <r_psp_Prime_NBShort_Lipo>
-2177.356862759

> <r_psp_Prime_NBShort_Elec>
-53042.1234027723

> <r_psp_Prime_NBShort_SGB>
18017.3568719757

> <r_psp_Prime_NBLong_LJ>
-414.62028759237

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.0277778815

> <r_psp_Prime_NBLong_SGB>
-1163.18538871666

> <r_psp_Prime_Self_SGB>
-34739.2671082948

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
559

> <i_lp_mmshare_version>
53156

> <s_epik_input>
TzFbQ0gyXVtDSDJdW0NIMl1bQ0BIXTFbQ0gyXU9jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
27.868942

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,2800665-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
178

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.11118111220863

> <r_i_glide_ligand_efficiency>
-0.324447244488345

> <r_i_glide_ligand_efficiency_sa>
-0.948689496980303

> <r_i_glide_ligand_efficiency_ln>
-1.92259299607663

> <r_i_glide_gscore>
-8.11118111220863

> <r_i_glide_evdw>
-40.8539962768555

> <r_i_glide_ecoul>
-1.33868062496185

> <r_i_glide_energy>
-42.1926769018173

> <r_i_glide_einternal>
6.18449735641479

> <r_i_glide_emodel>
-58.6282658611639

> <i_i_glide_confnum>
380

> <i_i_glide_posenum>
307

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
2800665

> <s_rge_R1_s_m_title>
2800665

> <s_rge_R1_s_m_entry_id>
16101

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.110

> <s_rge_R1_s_m_smiles>
[*]OCC1CCCO1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
53

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
110

> <r_rge_R1_r_sd_MW>
102.1317

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
29.46

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.0008

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCC1CCCO1

> <i_rge_R1_i_sd_canvasUID>
58

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCC1CCCO1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
2fed666d971a5a761ad8d44a5f7a86a6234902a49c2cc563e9c0db07

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-43.3771985134881

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.24504248542144

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.81793599816683

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0209883563176163

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.2682507912828

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
30.3641926045575

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.025045483098

> <r_psp_Lig_Strain_Energy>
6.43476627393045

> <r_psp_Lig_Strain_Coulomb>
3.15515305930844

> <r_psp_Lig_Strain_Covalent>
3.81813686627841

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.115279254491497

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.07306090581129

> <r_psp_Lig_Strain_vdW>
0.419257999663413

> <r_psp_Ligand_Energy>
31.224859907804

> <r_psp_Ligand_Coulomb>
10.6631849602189

> <r_psp_Ligand_Covalent>
22.8662831848064

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.56397963023731

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.1535473945249

> <r_psp_Ligand_vdW>
10.4129187875409

> <r_psp_Complex_Energy>
-34107.4033793395

> <r_psp_Complex_Coulomb>
-26453.4976714682

> <r_psp_Complex_Covalent>
4417.09074500438

> <r_psp_Complex_Hbond>
-550.118593439499

> <r_psp_Complex_Lipo>
-2177.356862759

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.34113515256

> <r_psp_Complex_vdW>
-4059.92732753705

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.8119647873682

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-8.40019554476748

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0209883563173889

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.383530045769

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
31.4372535103703

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-47.4443034827659

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.73508794053952

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.60263191080929

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.2816959574399

> <r_i_glide_lipo>
-5.01213019886993

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.82582742392265

> <r_i_glide_erotb>
0.970278418171002

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1717

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   342.437

> <r_qp_dipole>
     4.992

> <r_qp_SASA>
   597.304

> <r_qp_FOSA>
   359.564

> <r_qp_FISA>
    63.705

> <r_qp_PISA>
   174.036

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1118.575

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.950

> <r_qp_dip^2/V>
   0.0222799

> <r_qp_ACxDN^.5/SA>
   0.0117199

> <r_qp_glob>
   0.8724614

> <r_qp_QPpolrz>
    37.063

> <r_qp_QPlogPC16>
    10.806

> <r_qp_QPlogPoct>
    17.729

> <r_qp_QPlogPw>
     9.476

> <r_qp_QPlogPo/w>
     3.865

> <r_qp_QPlogS>
    -4.499

> <r_qp_CIQPlogS>
    -4.690

> <r_qp_QPlogHERG>
    -4.426

> <r_qp_QPPCaco>
  2464.835

> <r_qp_QPlogBB>
    -0.296

> <r_qp_QPPMDCK>
  1311.675

> <r_qp_QPlogKp>
    -1.600

> <r_qp_IP(eV)>
     8.278

> <r_qp_EA(eV)>
     0.426

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.468

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    65.170

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.272588887742101

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,2864760
                    3D
 Structure written by MMmdl.
 51 53  0  0  1  0            999 V2000
   -3.2134   -1.4400    0.0686 C   0  0  0  0  0  0
   -2.0781   -0.6222    0.0918 C   0  0  0  0  0  0
   -0.7565   -1.1453    0.0041 C   0  0  0  0  0  0
   -0.5931   -2.5376   -0.1094 C   0  0  0  0  0  0
   -1.7222   -3.3542   -0.1366 C   0  0  0  0  0  0
   -3.0020   -2.8137   -0.0490 C   0  0  0  0  0  0
    0.1478   -0.0272    0.0750 C   0  0  0  0  0  0
   -0.6321    1.1367    0.1424 C   0  0  0  0  0  0
   -1.9512    0.7442    0.2005 N   0  0  0  0  0  0
   -0.2545    2.5267    0.2699 C   0  0  0  0  0  0
    0.9817    2.8129   -0.1779 N   0  0  0  0  0  0
   -1.0337    3.3682    0.7225 O   0  0  0  0  0  0
    1.6245    4.1268   -0.1531 C   0  0  0  0  0  0
    1.9765    4.6529    1.2642 C   0  0  0  0  0  0
    2.7043    6.0115    1.2572 C   0  0  0  0  0  0
    3.9199    6.0175    0.3163 C   0  0  0  0  0  0
    3.5243    5.5981   -1.1088 C   0  0  0  0  0  0
    2.8134    4.2307   -1.1387 C   0  0  0  0  0  0
   -4.2122   -1.0347    0.1384 H   0  0  0  0  0  0
    0.3928   -2.9741   -0.1733 H   0  0  0  0  0  0
   -1.6028   -4.4243   -0.2238 H   0  0  0  0  0  0
   -3.8544   -3.4771   -0.0706 H   0  0  0  0  0  0
   -2.6997    1.4160    0.2918 H   0  0  0  0  0  0
    1.5706    2.0404   -0.4536 H   0  0  0  0  0  0
    0.8885    4.8323   -0.5474 H   0  0  0  0  0  0
    1.0770    4.7358    1.8756 H   0  0  0  0  0  0
    2.6257    3.9268    1.7566 H   0  0  0  0  0  0
    2.0064    6.7925    0.9506 H   0  0  0  0  0  0
    3.0181    6.2678    2.2700 H   0  0  0  0  0  0
    4.3714    7.0103    0.2994 H   0  0  0  0  0  0
    4.6842    5.3396    0.6997 H   0  0  0  0  0  0
    2.8674    6.3557   -1.5391 H   0  0  0  0  0  0
    4.4092    5.5687   -1.7458 H   0  0  0  0  0  0
    3.5498    3.4667   -0.8836 H   0  0  0  0  0  0
    2.4801    4.0202   -2.1562 H   0  0  0  0  0  0
    4.8889   -2.5709   -2.7392 C   0  0  0  0  0  0
    3.9487   -1.5052   -2.4159 N   0  0  0  0  0  0
    3.1488   -1.5024   -1.3376 C   0  0  0  0  0  0
    3.1277   -2.4234   -0.5177 O   0  0  0  0  0  0
    2.2299   -0.2713   -1.1939 C   0  0  0  0  0  0
    1.5146   -0.1949    0.0640 N   0  0  0  0  0  0
    2.2796    0.0592    1.2822 C   0  0  0  0  0  0
    5.7955   -2.1421   -3.1658 H   0  0  0  0  0  0
    4.4526   -3.2435   -3.4779 H   0  0  0  0  0  0
    5.1793   -3.1592   -1.8676 H   0  0  0  0  0  0
    3.9062   -0.7287   -3.0601 H   0  0  0  0  0  0
    2.8275    0.6294   -1.3463 H   0  0  0  0  0  0
    1.5625   -0.2777   -2.0583 H   0  0  0  0  0  0
    1.9822   -0.6419    2.0623 H   0  0  0  0  0  0
    2.1034    1.0695    1.6512 H   0  0  0  0  0  0
    3.3525   -0.0540    1.1230 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 46  1  0  0  0
 38 39  2  0  0  0
 38 40  1  0  0  0
 40 41  1  0  0  0
 40 47  1  0  0  0
 40 48  1  0  0  0
 41 42  1  0  0  0
 42 49  1  0  0  0
 42 50  1  0  0  0
 42 51  1  0  0  0
M  END
> <s_m_entry_id>
7091

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34127.4654663397

> <r_psp_Prime_Solv_GB>
-5191.84642292859

> <r_psp_Prime_Coulomb>
-26483.2556696622

> <r_psp_Prime_vdW>
-4053.78247181233

> <r_psp_Prime_Covalent>
4422.97813230603

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.20373984881

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.102760406215

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.15564014774

> <r_psp_Prime_Bond_SGB>
49982.3985999373

> <r_psp_Prime_Angle_Covalent>
2225.63848691916

> <r_psp_Prime_Angle_SGB>
-21661.1777294838

> <r_psp_Prime_Torsion_Covalent>
1729.18400523913

> <r_psp_Prime_NB14_LJ>
4241.72624462039

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25547.2028808813

> <r_psp_Prime_NB14_SGB>
-15620.37918501

> <r_psp_Prime_NBShort_LJ>
-7880.73171219871

> <r_psp_Prime_NBShort_Lipo>
-2175.20373984881

> <r_psp_Prime_NBShort_Elec>
-53045.6180768798

> <r_psp_Prime_NBShort_SGB>
18023.5771797216

> <r_psp_Prime_NBLong_LJ>
-414.777004234017

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1015.15952633634

> <r_psp_Prime_NBLong_SGB>
-1168.62019555021

> <r_psp_Prime_Self_SGB>
-34747.6450925435

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
15

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oW0NIM10pW0NIMl1DKD1PKVtOSF1bQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF0zW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTM=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0003

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0003

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.496486

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,2864760-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1877

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-8.43560049333792

> <r_i_glide_ligand_efficiency>
-0.337424019733517

> <r_i_glide_ligand_efficiency_sa>
-0.986633817941274

> <r_i_glide_ligand_efficiency_ln>
-1.9994901114686

> <r_i_glide_gscore>
-8.43560049333792

> <r_i_glide_evdw>
-42.2613677978516

> <r_i_glide_ecoul>
-0.451218545436859

> <r_i_glide_energy>
-42.7125863432884

> <r_i_glide_einternal>
3.95849323272705

> <r_i_glide_emodel>
-62.786416964049

> <i_i_glide_confnum>
203

> <i_i_glide_posenum>
104

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
2864760

> <s_rge_R1_s_m_title>
2864760

> <s_rge_R1_s_m_entry_id>
17554

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.815

> <s_rge_R1_s_m_smiles>
[*]N(C)CC(=O)NC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
670

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
815

> <r_rge_R1_r_sd_MW>
102.135

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
41.13

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-1.156

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CNC(=O)CNC

> <i_rge_R1_i_sd_canvasUID>
756

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CNC(=O)CNC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
bf1cfc3311722584e7668d2a2ca754b4f46d7b5cee510a16e22ea155

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-39.608424661099

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.32129862536749

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.89882457896965

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00515532303438704

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.2882996833587

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
26.9766872632763

> <r_psp_MMGBSA_dG_Bind_vdW>
-43.8691828714886

> <r_psp_Lig_Strain_Energy>
10.5731248400803

> <r_psp_Lig_Strain_Coulomb>
0.788488560216813

> <r_psp_Lig_Strain_Covalent>
6.89902544708182

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0668515318401572

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.27831069018274

> <r_psp_Lig_Strain_vdW>
4.23077305480448

> <r_psp_Ligand_Energy>
7.39399905521239

> <r_psp_Ligand_Coulomb>
-18.0185570938325

> <r_psp_Ligand_Covalent>
25.6727819056514

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.39080782797133

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.2713298292791

> <r_psp_Ligand_vdW>
13.401911900644

> <r_psp_Complex_Energy>
-34127.4654663397

> <r_psp_Complex_Coulomb>
-26483.2556696622

> <r_psp_Complex_Covalent>
4422.97813230603

> <r_psp_Complex_Hbond>
-550.102760406215

> <r_psp_Complex_Lipo>
-2175.20373984881

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5191.84642292859

> <r_psp_Complex_vdW>
-4053.78247181233

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.1815495011324

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-7.10978718562546

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00515532303415966

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.2214481515134

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.2549979534606

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.0999559262978

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.58433698644396

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.37650547966594

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.38838361338506

> <r_i_glide_lipo>
-4.69718438100741

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.52792677139777

> <r_i_glide_erotb>
0.970261830775371

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1181

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
1

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   342.440

> <r_qp_dipole>
     6.915

> <r_qp_SASA>
   629.713

> <r_qp_FOSA>
   376.258

> <r_qp_FISA>
    96.360

> <r_qp_PISA>
   157.095

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1143.776

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     6.000

> <r_qp_dip^2/V>
   0.0418095

> <r_qp_ACxDN^.5/SA>
   0.0165032

> <r_qp_glob>
   0.8399427

> <r_qp_QPpolrz>
    37.910

> <r_qp_QPlogPC16>
    11.314

> <r_qp_QPlogPoct>
    20.342

> <r_qp_QPlogPw>
    13.508

> <r_qp_QPlogPo/w>
     2.032

> <r_qp_QPlogS>
    -2.817

> <r_qp_CIQPlogS>
    -2.510

> <r_qp_QPlogHERG>
    -4.223

> <r_qp_QPPCaco>
   215.741

> <r_qp_QPlogBB>
    -0.250

> <r_qp_QPPMDCK>
   149.661

> <r_qp_QPlogKp>
    -4.325

> <r_qp_IP(eV)>
     8.180

> <r_qp_EA(eV)>
     0.392

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.039

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    80.616

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
    18.226

> <r_qp_PSA>
    86.516

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.024731224645382

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,2864760
                    3D
 Structure written by MMmdl.
 52 54  0  0  1  0            999 V2000
   -1.3994    4.4619    1.7202 C   0  0  0  0  0  0
   -1.1050    3.4568    0.7922 C   0  0  0  0  0  0
   -0.8519    2.1093    1.1745 C   0  0  0  0  0  0
   -0.9070    1.7825    2.5407 C   0  0  0  0  0  0
   -1.2025    2.7794    3.4687 C   0  0  0  0  0  0
   -1.4417    4.0895    3.0637 C   0  0  0  0  0  0
   -0.5713    1.3576   -0.0227 C   0  0  0  0  0  0
   -0.7000    2.2514   -1.0936 C   0  0  0  0  0  0
   -0.9918    3.4968   -0.5763 N   0  0  0  0  0  0
   -0.4860    2.0081   -2.5065 C   0  0  0  0  0  0
   -0.9947    2.9468   -3.3310 N   0  0  0  0  0  0
    0.1047    1.0023   -2.9034 O   0  0  0  0  0  0
   -0.9028    2.9453   -4.7924 C   0  0  0  0  0  0
   -1.9777    3.8325   -5.4662 C   0  0  0  0  0  0
   -1.8793    3.8648   -7.0041 C   0  0  0  0  0  0
   -0.4618    4.2093   -7.4886 C   0  0  0  0  0  0
    0.5768    3.2423   -6.8981 C   0  0  0  0  0  0
    0.5217    3.1924   -5.3582 C   0  0  0  0  0  0
   -1.5871    5.4823    1.4196 H   0  0  0  0  0  0
   -0.7195    0.7729    2.8754 H   0  0  0  0  0  0
   -1.2448    2.5323    4.5195 H   0  0  0  0  0  0
   -1.6660    4.8372    3.8104 H   0  0  0  0  0  0
   -1.1035    4.3074   -1.1675 H   0  0  0  0  0  0
   -1.4133    3.7678   -2.9198 H   0  0  0  0  0  0
   -1.1601    1.9317   -5.1108 H   0  0  0  0  0  0
   -2.9759    3.5003   -5.1769 H   0  0  0  0  0  0
   -1.8678    4.8564   -5.1047 H   0  0  0  0  0  0
   -2.1710    2.8926   -7.4047 H   0  0  0  0  0  0
   -2.5942    4.5838   -7.4062 H   0  0  0  0  0  0
   -0.4230    4.1768   -8.5783 H   0  0  0  0  0  0
   -0.2142    5.2332   -7.2043 H   0  0  0  0  0  0
    0.4048    2.2413   -7.2970 H   0  0  0  0  0  0
    1.5777    3.5291   -7.2237 H   0  0  0  0  0  0
    0.8888    4.1474   -4.9792 H   0  0  0  0  0  0
    1.2122    2.4260   -5.0037 H   0  0  0  0  0  0
   -0.2486   -0.1281   -0.0547 C   0  0  0  0  0  0
    1.1821   -0.3606   -0.2364 N   0  0  0  0  0  0
    2.0806   -0.4204    0.7599 C   0  0  0  0  0  0
    1.7665   -0.2864    1.9461 O   0  0  0  0  0  0
    3.5330   -0.6679    0.3092 C   0  0  0  0  0  0
    4.4490   -0.6656    1.4903 N   0  3  0  0  0  0
    5.9047   -0.9421    1.0846 C   0  0  0  0  0  0
   -0.6248   -0.6515    0.8266 H   0  0  0  0  0  0
   -0.7570   -0.6061   -0.8924 H   0  0  0  0  0  0
    1.4956   -0.4806   -1.1892 H   0  0  0  0  0  0
    3.6427   -1.6477   -0.1584 H   0  0  0  0  0  0
    3.8891    0.1212   -0.3554 H   0  0  0  0  0  0
    6.4853   -0.9202    2.0069 H   0  0  0  0  0  0
    6.2116   -0.1495    0.4009 H   0  0  0  0  0  0
    5.9360   -1.9270    0.6164 H   0  0  0  0  0  0
    4.4120    0.2300    1.9572 H   0  0  0  0  0  0
    4.1618   -1.3707    2.1550 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 45  1  0  0  0
 38 39  2  0  0  0
 38 40  1  0  0  0
 40 41  1  0  0  0
 40 46  1  0  0  0
 40 47  1  0  0  0
 41 42  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
 42 48  1  0  0  0
 42 49  1  0  0  0
 42 50  1  0  0  0
M  CHG  1  41   1
M  END
> <s_m_entry_id>
7078

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34142.5122292282

> <r_psp_Prime_Solv_GB>
-5259.46787801647

> <r_psp_Prime_Coulomb>
-26427.2996482911

> <r_psp_Prime_vdW>
-4058.95915196944

> <r_psp_Prime_Covalent>
4423.7403001536

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.77080090926

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.502516208051

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.524607245112

> <r_psp_Prime_Bond_SGB>
49967.5280101191

> <r_psp_Prime_Angle_Covalent>
2225.38438828119

> <r_psp_Prime_Angle_SGB>
-21658.6191540346

> <r_psp_Prime_Torsion_Covalent>
1730.83130462729

> <r_psp_Prime_NB14_LJ>
4239.7982869894

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25568.8062260811

> <r_psp_Prime_NB14_SGB>
-15612.1765544703

> <r_psp_Prime_NBShort_LJ>
-7883.86297021512

> <r_psp_Prime_NBShort_Lipo>
-2173.77080090926

> <r_psp_Prime_NBShort_Elec>
-53051.0279811587

> <r_psp_Prime_NBShort_SGB>
17992.3184371762

> <r_psp_Prime_NBLong_LJ>
-414.894468743717

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1054.92210678646

> <r_psp_Prime_NBLong_SGB>
-1211.94970175976

> <r_psp_Prime_Self_SGB>
-34736.5689150471

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
2

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11bTkhdW0NIMl1DKD1PKVtOSF1bQ0gyXWMoYyhjMTIpW2NIXVtjSF1bY0hdW2NIXTEpYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_epik_Ionization_Penalty>
  0.0858

> <r_epik_Ionization_Penalty_Charging>
  0.0858

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0764

> <r_epik_Charging_Adjusted_Penalty>
0.162158122063971

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
36.94486

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,2864760-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1875

> <i_i_glide_rotatable_bonds>
8

> <r_i_docking_score>
-7.61926382476143

> <r_i_glide_ligand_efficiency>
-0.304770552990457

> <r_i_glide_ligand_efficiency_sa>
-0.891154502072869

> <r_i_glide_ligand_efficiency_ln>
-1.80599385738011

> <r_i_glide_gscore>
-7.69566382476143

> <r_i_glide_evdw>
-44.3571243286133

> <r_i_glide_ecoul>
-1.41777551174164

> <r_i_glide_energy>
-45.7748998403549

> <r_i_glide_einternal>
4.64019393920898

> <r_i_glide_emodel>
-61.221875502665

> <i_i_glide_confnum>
148

> <i_i_glide_posenum>
346

> <r_i_glide_eff_state_penalty>
0.0764

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
2864760

> <s_rge_R1_s_m_title>
2864760

> <s_rge_R1_s_m_entry_id>
17552

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.815

> <s_rge_R1_s_m_smiles>
[*]CNC(=O)CNC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
670

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
815

> <r_rge_R1_r_sd_MW>
102.135

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
41.13

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-1.156

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CNC(=O)CNC

> <i_rge_R1_i_sd_canvasUID>
756

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CNC(=O)CNC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
9b9957e3fa23da311d41b0e864147d7663973efb72fe4938ef0b8962

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-45.3475101850563

> <r_psp_MMGBSA_dG_Bind_Coulomb>
50.4923846739439

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.24514431269472

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.404911124869841

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.1957514710093

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-31.9457413934015

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.538635182319

> <r_psp_Lig_Strain_Energy>
11.4782489345097

> <r_psp_Lig_Strain_Coulomb>
4.34088410733236

> <r_psp_Lig_Strain_Covalent>
5.24534518080851

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.518238215800253

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.459679319081857

> <r_psp_Lig_Strain_vdW>
1.83346074965048

> <r_psp_Ligand_Energy>
-1.91367830939421

> <r_psp_Ligand_Coulomb>
-18.876219022006

> <r_psp_Ligand_Covalent>
28.0886300194943

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.05041710077426

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-20.9703562604805

> <r_psp_Ligand_vdW>
11.8946840543723

> <r_psp_Complex_Energy>
-34142.5122292282

> <r_psp_Complex_Coulomb>
-26427.2996482911

> <r_psp_Complex_Covalent>
4423.7403001536

> <r_psp_Complex_Hbond>
-550.502516208051

> <r_psp_Complex_Lipo>
-2173.77080090926

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5259.46787801647

> <r_psp_Complex_vdW>
-4058.95915196944

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-56.8257591195143

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
46.1515005665715

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.404911124869614

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.7139896868043

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-31.4860620743184

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.3720959319739

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.81390040740225

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.72085061110338

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.7487188690776

> <r_i_glide_lipo>
-3.98338967261467

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.40783621951264

> <r_i_glide_erotb>
1.12608461055779

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2189

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
1

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   342.440

> <r_qp_dipole>
     7.163

> <r_qp_SASA>
   680.205

> <r_qp_FOSA>
   408.726

> <r_qp_FISA>
   106.150

> <r_qp_PISA>
   165.329

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1178.853

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     6.500

> <r_qp_dip^2/V>
   0.0435259

> <r_qp_ACxDN^.5/SA>
   0.0191119

> <r_qp_glob>
   0.7934118

> <r_qp_QPpolrz>
    38.750

> <r_qp_QPlogPC16>
    12.017

> <r_qp_QPlogPoct>
    22.237

> <r_qp_QPlogPw>
    15.529

> <r_qp_QPlogPo/w>
     1.775

> <r_qp_QPlogS>
    -3.190

> <r_qp_CIQPlogS>
    -2.259

> <r_qp_QPlogHERG>
    -5.015

> <r_qp_QPPCaco>
   172.507

> <r_qp_QPlogBB>
    -0.524

> <r_qp_QPPMDCK>
   118.787

> <r_qp_QPlogKp>
    -4.380

> <r_qp_IP(eV)>
     8.394

> <r_qp_EA(eV)>
     0.443

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.185

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    77.373

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
    18.766

> <r_qp_PSA>
   100.122

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0092115814993489

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,2871917
                    3D
 Structure written by MMmdl.
 52 55  0  0  1  0            999 V2000
   -3.4976   -1.4440    0.0458 C   0  0  0  0  0  0
   -2.3268   -0.6788    0.0059 C   0  0  0  0  0  0
   -1.0283   -1.2617    0.0291 C   0  0  0  0  0  0
   -0.9271   -2.6630    0.0952 C   0  0  0  0  0  0
   -2.0908   -3.4288    0.1383 C   0  0  0  0  0  0
   -3.3465   -2.8289    0.1137 C   0  0  0  0  0  0
   -0.0664   -0.1881   -0.0282 C   0  0  0  0  0  0
   -0.8022    1.0092   -0.0639 C   0  0  0  0  0  0
   -2.1400    0.6815   -0.0592 N   0  0  0  0  0  0
   -0.3733    2.3942   -0.1348 C   0  0  0  0  0  0
    0.9549    2.5839   -0.0264 N   0  0  0  0  0  0
   -1.1850    3.3139   -0.2610 O   0  0  0  0  0  0
    1.6590    3.8651   -0.0610 C   0  0  0  0  0  0
    3.0903    3.7729    0.5214 C   0  0  0  0  0  0
    3.8645    5.1048    0.4785 C   0  0  0  0  0  0
    3.8484    5.7424   -0.9201 C   0  0  0  0  0  0
    2.4109    5.9262   -1.4325 C   0  0  0  0  0  0
    1.6140    4.6070   -1.4236 C   0  0  0  0  0  0
   -4.4783   -0.9916    0.0267 H   0  0  0  0  0  0
    0.0389   -3.1459    0.1148 H   0  0  0  0  0  0
   -2.0180   -4.5052    0.1920 H   0  0  0  0  0  0
   -4.2274   -3.4535    0.1483 H   0  0  0  0  0  0
   -2.8585    1.3905   -0.0926 H   0  0  0  0  0  0
    1.5426    1.7625   -0.0136 H   0  0  0  0  0  0
    1.1265    4.5173    0.6358 H   0  0  0  0  0  0
    3.0569    3.4078    1.5491 H   0  0  0  0  0  0
    3.6579    3.0402   -0.0549 H   0  0  0  0  0  0
    3.4278    5.7993    1.1981 H   0  0  0  0  0  0
    4.8943    4.9445    0.8004 H   0  0  0  0  0  0
    4.3608    6.7050   -0.8957 H   0  0  0  0  0  0
    4.4080    5.1153   -1.6158 H   0  0  0  0  0  0
    1.8974    6.6618   -0.8112 H   0  0  0  0  0  0
    2.4269    6.3419   -2.4407 H   0  0  0  0  0  0
    2.0327    3.9557   -2.1925 H   0  0  0  0  0  0
    0.5832    4.8141   -1.7133 H   0  0  0  0  0  0
    4.1846   -1.0474   -2.4521 C   0  0  0  0  0  0
    3.4566   -0.4720   -1.2305 C   0  0  1  0  0  0
    1.9630   -0.8718   -1.2246 C   0  0  0  0  0  0
    1.2895   -0.3313   -0.0377 N   0  0  0  0  0  0
    1.9879   -0.7124    1.1963 C   0  0  0  0  0  0
    3.5007   -0.4110    1.1283 C   0  0  0  0  0  0
    4.0592   -0.9850   -0.0478 O   0  0  0  0  0  0
    3.7538   -0.6714   -3.3807 H   0  0  0  0  0  0
    4.1267   -2.1363   -2.4732 H   0  0  0  0  0  0
    5.2397   -0.7725   -2.4431 H   0  0  0  0  0  0
    3.5697    0.6149   -1.2463 H   0  0  0  0  0  0
    1.4705   -0.4146   -2.0847 H   0  0  0  0  0  0
    1.8220   -1.9538   -1.2369 H   0  0  0  0  0  0
    1.5623   -0.1496    2.0284 H   0  0  0  0  0  0
    1.8105   -1.7674    1.4097 H   0  0  0  0  0  0
    3.6871    0.6644    1.1558 H   0  0  0  0  0  0
    4.0040   -0.8341    1.9977 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 37 46  1  0  0  0
 38 39  1  0  0  0
 38 47  1  0  0  0
 38 48  1  0  0  0
 39 40  1  0  0  0
 40 41  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
 41 42  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
M  END
> <s_m_entry_id>
7336

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34116.7041754913

> <r_psp_Prime_Solv_GB>
-5190.8521557551

> <r_psp_Prime_Coulomb>
-26470.2418682345

> <r_psp_Prime_vdW>
-4052.38676471437

> <r_psp_Prime_Covalent>
4421.01589862354

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.88108998396

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.105661439324

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.003310315095

> <r_psp_Prime_Bond_SGB>
49966.1958658519

> <r_psp_Prime_Angle_Covalent>
2225.72841452806

> <r_psp_Prime_Angle_SGB>
-21652.1592935725

> <r_psp_Prime_Torsion_Covalent>
1727.28417378039

> <r_psp_Prime_NB14_LJ>
4244.14626673144

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25542.8390849542

> <r_psp_Prime_NB14_SGB>
-15614.7170743706

> <r_psp_Prime_NBShort_LJ>
-7881.75898403755

> <r_psp_Prime_NBShort_Lipo>
-2177.88108998396

> <r_psp_Prime_NBShort_Elec>
-53032.8481371505

> <r_psp_Prime_NBShort_SGB>
18014.5601687837

> <r_psp_Prime_NBLong_LJ>
-414.774047408261

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.76718396185

> <r_psp_Prime_NBLong_SGB>
-1166.8820923801

> <r_psp_Prime_Self_SGB>
-34737.8497300676

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
260

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oW0NIMl1bQ0gyXU8zKVtDSDJdW0NAQEhdM1tDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
33.249915

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,2871917-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
216

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.85816089867421

> <r_i_glide_ligand_efficiency>
-0.354326435946968

> <r_i_glide_ligand_efficiency_sa>
-1.03605678271503

> <r_i_glide_ligand_efficiency_ln>
-2.0996495906468

> <r_i_glide_gscore>
-8.85816089867421

> <r_i_glide_evdw>
-43.0512924194336

> <r_i_glide_ecoul>
-0.59505295753479

> <r_i_glide_energy>
-43.6463453769684

> <r_i_glide_einternal>
2.90134811401367

> <r_i_glide_emodel>
-64.4624212549201

> <i_i_glide_confnum>
121

> <i_i_glide_posenum>
264

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
2871917

> <s_rge_R1_s_m_title>
2871917

> <s_rge_R1_s_m_entry_id>
16130

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.124

> <s_rge_R1_s_m_smiles>
O1CCN([*])C[C@@H]1C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
63

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
124

> <r_rge_R1_r_sd_MW>
101.1469

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
21.26

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.1506

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
C[C@H]1CNCCO1

> <i_rge_R1_i_sd_canvasUID>
72

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
C[C@H]1CNCCO1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
c112e5bc6a57b012d5061e732a696bbcb1d76374e6edf58161cc62cb

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-44.0674673561443

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.27404011204999

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.98705709495243

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00805635614278799

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.5444441034456

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
24.9553081006989

> <r_psp_MMGBSA_dG_Bind_vdW>
-44.183291980065

> <r_psp_Lig_Strain_Energy>
8.72135453828233

> <r_psp_Lig_Strain_Coulomb>
-0.455363393076781

> <r_psp_Lig_Strain_Covalent>
4.98725796306483

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.135629548888957

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.340878513408143

> <r_psp_Lig_Strain_vdW>
3.98421100377511

> <r_psp_Ligand_Energy>
22.6143325986796

> <r_psp_Ligand_Coulomb>
-7.05201417943416

> <r_psp_Ligand_Covalent>
25.6223157071742

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.81201354303726

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.2556834932121

> <r_psp_Ligand_vdW>
15.111728107189

> <r_psp_Complex_Energy>
-34116.7041754913

> <r_psp_Complex_Coulomb>
-26470.2418682345

> <r_psp_Complex_Covalent>
4421.01589862354

> <r_psp_Complex_Hbond>
-550.105661439324

> <r_psp_Complex_Lipo>
-2177.88108998396

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.8521557551

> <r_psp_Complex_vdW>
-4052.38676471437

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-52.7888218943772

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.81867671901273

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00805635614256062

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.4088145545516

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
24.6144295872928

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.1675029838448

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.76269869424577

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.64404804136866

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.4453103588374

> <r_i_glide_lipo>
-4.90233857964463

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.36416473403933

> <r_i_glide_erotb>
0.650164979611641

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
481

> <s_rge_R1_s_st_Chirality_1>
2_S_7_3_1_11

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   341.452

> <r_qp_dipole>
     1.984

> <r_qp_SASA>
   608.975

> <r_qp_FOSA>
   386.508

> <r_qp_FISA>
    60.727

> <r_qp_PISA>
   161.740

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1114.207

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.200

> <r_qp_dip^2/V>
   0.0035321

> <r_qp_ACxDN^.5/SA>
   0.0120759

> <r_qp_glob>
   0.8535122

> <r_qp_QPpolrz>
    38.697

> <r_qp_QPlogPC16>
    10.614

> <r_qp_QPlogPoct>
    18.178

> <r_qp_QPlogPw>
    10.308

> <r_qp_QPlogPo/w>
     3.210

> <r_qp_QPlogS>
    -3.893

> <r_qp_CIQPlogS>
    -3.591

> <r_qp_QPlogHERG>
    -5.400

> <r_qp_QPPCaco>
   656.036

> <r_qp_QPlogBB>
     0.286

> <r_qp_QPPMDCK>
   347.017

> <r_qp_QPlogKp>
    -3.940

> <r_qp_IP(eV)>
     8.468

> <r_qp_EA(eV)>
     0.537

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.531

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    96.157

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    59.446

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00501715874749535

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,3725411
                    3D
 Structure written by MMmdl.
 41 44  0  0  1  0            999 V2000
   -3.3435    1.7435   -0.1171 C   0  0  0  0  0  0
   -2.1978    0.9458   -0.0210 C   0  0  0  0  0  0
   -2.2533   -0.4764    0.0258 C   0  0  0  0  0  0
   -3.5152   -1.0952   -0.0342 C   0  0  0  0  0  0
   -4.6587   -0.3045   -0.1326 C   0  0  0  0  0  0
   -4.5709    1.0839   -0.1723 C   0  0  0  0  0  0
   -0.8984   -0.9601    0.1256 C   0  0  0  0  0  0
   -0.0629    0.1667    0.1241 C   0  0  0  0  0  0
   -0.8677    1.2849    0.0512 N   0  0  0  0  0  0
    1.3725    0.2520    0.2937 C   0  0  0  0  0  0
    1.9420    1.3437   -0.2566 N   0  0  0  0  0  0
    2.0045   -0.6215    0.8891 O   0  0  0  0  0  0
    3.3678    1.6753   -0.2171 C   0  0  0  0  0  0
    3.7891    2.6719   -1.3242 C   0  0  0  0  0  0
    5.2844    3.0451   -1.2851 C   0  0  0  0  0  0
    5.7349    3.5054    0.1108 C   0  0  0  0  0  0
    5.4028    2.4521    1.1800 C   0  0  0  0  0  0
    3.9093    2.0712    1.1824 C   0  0  0  0  0  0
   -3.2895    2.8218   -0.1491 H   0  0  0  0  0  0
   -3.6059   -2.1710   -0.0074 H   0  0  0  0  0  0
   -5.6292   -0.7768   -0.1791 H   0  0  0  0  0  0
   -5.4783    1.6654   -0.2483 H   0  0  0  0  0  0
   -0.4833    2.2183    0.0628 H   0  0  0  0  0  0
    1.3403    2.0382   -0.6740 H   0  0  0  0  0  0
    3.8975    0.7539   -0.4739 H   0  0  0  0  0  0
    3.5449    2.2678   -2.3080 H   0  0  0  0  0  0
    3.2129    3.5914   -1.2088 H   0  0  0  0  0  0
    5.8796    2.1831   -1.5904 H   0  0  0  0  0  0
    5.4892    3.8279   -2.0166 H   0  0  0  0  0  0
    6.8071    3.7056    0.1074 H   0  0  0  0  0  0
    5.2486    4.4494    0.3614 H   0  0  0  0  0  0
    6.0016    1.5572    1.0030 H   0  0  0  0  0  0
    5.6929    2.8191    2.1653 H   0  0  0  0  0  0
    3.3433    2.9292    1.5489 H   0  0  0  0  0  0
    3.7512    1.2622    1.8967 H   0  0  0  0  0  0
   -0.5273   -2.3734    0.1926 C   0  0  0  0  0  0
    0.5356   -2.9620   -0.3021 N   0  0  0  0  0  0
    0.4246   -4.3085    0.0313 N   0  0  0  0  0  0
   -0.6966   -4.4221    0.6975 C   0  0  0  0  0  0
   -1.3493   -3.2415    0.8353 O   0  0  0  0  0  0
   -1.1578   -5.2943    1.1368 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 40  1  0  0  0
 36 37  2  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
M  END
> <s_m_entry_id>
7240

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34121.0368031916

> <r_psp_Prime_Solv_GB>
-5190.8920558858

> <r_psp_Prime_Coulomb>
-26473.3601914129

> <r_psp_Prime_vdW>
-4058.82662510625

> <r_psp_Prime_Covalent>
4418.68071602372

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2170.24197237619

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.144140446686

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.25352134065

> <r_psp_Prime_Bond_SGB>
49974.2322294526

> <r_psp_Prime_Angle_Covalent>
2224.5473422932

> <r_psp_Prime_Angle_SGB>
-21654.2772426958

> <r_psp_Prime_Torsion_Covalent>
1726.87985238987

> <r_psp_Prime_NB14_LJ>
4236.31467641698

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25574.0712942059

> <r_psp_Prime_NB14_SGB>
-15629.2192989618

> <r_psp_Prime_NBShort_LJ>
-7880.48415037095

> <r_psp_Prime_NBShort_Lipo>
-2170.24197237619

> <r_psp_Prime_NBShort_Elec>
-53067.6647902166

> <r_psp_Prime_NBShort_SGB>
18027.4409188664

> <r_psp_Prime_NBLong_LJ>
-414.657151152274

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1020.23330459786

> <r_psp_Prime_NBLong_SGB>
-1166.1084991597

> <r_psp_Prime_Self_SGB>
-34742.9601633875

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
164

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jM25uW2NIXW8zKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.472088

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,3725411-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1778

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-7.99824752613083

> <r_i_glide_ligand_efficiency>
-0.347749892440471

> <r_i_glide_ligand_efficiency_sa>
-0.988954435324768

> <r_i_glide_ligand_efficiency_ln>
-1.9340487759173

> <r_i_glide_gscore>
-7.99824752613083

> <r_i_glide_evdw>
-43.5956077575684

> <r_i_glide_ecoul>
-1.57848513126373

> <r_i_glide_energy>
-45.1740928888321

> <r_i_glide_einternal>
1.89566004276276

> <r_i_glide_emodel>
-65.5227284326804

> <i_i_glide_confnum>
5

> <i_i_glide_posenum>
118

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
3725411

> <s_rge_R1_s_m_title>
3725411

> <s_rge_R1_s_m_entry_id>
17482

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.776

> <s_rge_R1_s_m_smiles>
[*]c1nnco1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
634

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
776

> <r_rge_R1_r_sd_MW>
70.0501

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
5

> <i_rge_R1_i_sd_HBA>
3

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
38.92

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.796

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
c1nnco1

> <i_rge_R1_i_sd_canvasUID>
717

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
c1nnco1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
42ac5ee21f85951b9f046d27b8ced68bfadc081ec99287279f018663

> <i_psp_number_heavy_atoms>
23

> <r_psp_MMGBSA_dG_Bind>
-40.8502568059848

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.68293745435585

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.94463609089871

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0465353635053134

> <r_psp_MMGBSA_dG_Bind_Lipo>
-18.7581999820522

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
27.8055284608236

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.1127485577103

> <r_psp_Lig_Strain_Energy>
3.42812745967196

> <r_psp_Lig_Strain_Coulomb>
1.0662515433287

> <r_psp_Lig_Strain_Covalent>
1.94483695901193

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.00896782889780101

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.191325156013818

> <r_psp_Lig_Strain_vdW>
0.599396284447312

> <r_psp_Ligand_Energy>
15.064494348139

> <r_psp_Ligand_Coulomb>
-8.7614400155292

> <r_psp_Ligand_Covalent>
26.3295541114094

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-0.959140056657287

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.145803984031

> <r_psp_Ligand_vdW>
10.6013242929472

> <r_psp_Complex_Energy>
-34121.0368031916

> <r_psp_Complex_Coulomb>
-26473.3601914129

> <r_psp_Complex_Covalent>
4418.68071602372

> <r_psp_Complex_Hbond>
-550.144140446686

> <r_psp_Complex_Lipo>
-2170.24197237619

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.8920558858

> <r_psp_Complex_vdW>
-4058.82662510625

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-44.2783842656063

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.74918899772456

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.046535363505086

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-18.767167810945

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
27.996853616839

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.7121448421622

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.77609812199934

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.66414718299901

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.87796250533667

> <r_i_glide_lipo>
-4.09817501744367

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.25303748044085

> <r_i_glide_erotb>
0.769518129321666

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1844

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   310.355

> <r_qp_dipole>
     9.004

> <r_qp_SASA>
   584.578

> <r_qp_FOSA>
   237.579

> <r_qp_FISA>
   105.165

> <r_qp_PISA>
   241.834

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1005.013

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0806731

> <r_qp_ACxDN^.5/SA>
   0.0120960

> <r_qp_glob>
   0.8300485

> <r_qp_QPpolrz>
    35.092

> <r_qp_QPlogPC16>
    10.401

> <r_qp_QPlogPoct>
    18.101

> <r_qp_QPlogPw>
    10.899

> <r_qp_QPlogPo/w>
     2.909

> <r_qp_QPlogS>
    -4.757

> <r_qp_CIQPlogS>
    -4.302

> <r_qp_QPlogHERG>
    -5.435

> <r_qp_QPPCaco>
   996.822

> <r_qp_QPlogBB>
    -0.575

> <r_qp_QPPMDCK>
   493.010

> <r_qp_QPlogKp>
    -2.414

> <r_qp_IP(eV)>
     8.721

> <r_qp_EA(eV)>
     0.871

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.268

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    84.899

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.0209321830600194

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,3725474
                    3D
 Structure written by MMmdl.
 45 48  0  0  1  0            999 V2000
   -3.3450    1.7544    0.1734 C   0  0  0  0  0  0
   -2.2068    0.9450    0.0858 C   0  0  0  0  0  0
   -2.2774   -0.4767    0.0414 C   0  0  0  0  0  0
   -3.5462   -1.0828    0.0954 C   0  0  0  0  0  0
   -4.6818   -0.2799    0.1846 C   0  0  0  0  0  0
   -4.5795    1.1076    0.2222 C   0  0  0  0  0  0
   -0.9235   -0.9699   -0.0497 C   0  0  0  0  0  0
   -0.0747    0.1468   -0.0449 C   0  0  0  0  0  0
   -0.8724    1.2712    0.0203 N   0  0  0  0  0  0
    1.3639    0.2166   -0.2054 C   0  0  0  0  0  0
    1.9342    1.3352    0.2869 N   0  0  0  0  0  0
    1.9976   -0.6936   -0.7412 O   0  0  0  0  0  0
    3.3609    1.6621    0.2426 C   0  0  0  0  0  0
    3.9233    1.9555   -1.1744 C   0  0  0  0  0  0
    5.4133    2.3512   -1.1795 C   0  0  0  0  0  0
    5.7212    3.4818   -0.1849 C   0  0  0  0  0  0
    5.2599    3.1140    1.2344 C   0  0  0  0  0  0
    3.7662    2.7355    1.2821 C   0  0  0  0  0  0
   -3.2804    2.8322    0.2034 H   0  0  0  0  0  0
   -3.6485   -2.1576    0.0718 H   0  0  0  0  0  0
   -5.6577   -0.7415    0.2263 H   0  0  0  0  0  0
   -5.4810    1.6989    0.2919 H   0  0  0  0  0  0
   -0.4802    2.2015    0.0092 H   0  0  0  0  0  0
    1.3311    2.0546    0.6575 H   0  0  0  0  0  0
    3.8868    0.7622    0.5726 H   0  0  0  0  0  0
    3.7847    1.0927   -1.8273 H   0  0  0  0  0  0
    3.3566    2.7778   -1.6141 H   0  0  0  0  0  0
    6.0183    1.4776   -0.9318 H   0  0  0  0  0  0
    5.7129    2.6504   -2.1847 H   0  0  0  0  0  0
    6.7907    3.6960   -0.1851 H   0  0  0  0  0  0
    5.2257    4.3993   -0.5064 H   0  0  0  0  0  0
    5.8560    2.2776    1.6031 H   0  0  0  0  0  0
    5.4531    3.9450    1.9141 H   0  0  0  0  0  0
    3.1880    3.6420    1.0951 H   0  0  0  0  0  0
    3.5125    2.4002    2.2890 H   0  0  0  0  0  0
   -1.6648   -5.2051   -1.9753 O   0  0  0  0  0  0
   -1.0375   -4.5056   -1.1830 C   0  0  0  0  0  0
    0.0432   -5.0047   -0.3024 C   0  0  0  0  0  0
    0.7206   -4.3021    0.5446 N   0  0  0  0  0  0
    0.4079   -2.9680    0.6362 C   0  0  0  0  0  0
   -0.5667   -2.3863   -0.1221 C   0  0  0  0  0  0
   -1.2699   -3.1666   -1.0201 N   0  0  0  0  0  0
   -1.9935   -2.7624   -1.5964 H   0  0  0  0  0  0
    0.2955   -6.0589   -0.3697 H   0  0  0  0  0  0
    0.9746   -2.3851    1.3478 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  2  0  0  0
 37 38  1  0  0  0
 37 42  1  0  0  0
 38 44  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 40 45  1  0  0  0
 40 41  2  0  0  0
 41 42  1  0  0  0
 42 43  1  0  0  0
M  END
> <s_m_entry_id>
7115

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34102.8236247017

> <r_psp_Prime_Solv_GB>
-5191.12377220428

> <r_psp_Prime_Coulomb>
-26477.7833150076

> <r_psp_Prime_vdW>
-4042.18943137112

> <r_psp_Prime_Covalent>
4426.95837017729

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2172.29312414593

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.139818162532

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
470.222018141699

> <r_psp_Prime_Bond_SGB>
49975.0149486165

> <r_psp_Prime_Angle_Covalent>
2224.31036229973

> <r_psp_Prime_Angle_SGB>
-21652.6035440865

> <r_psp_Prime_Torsion_Covalent>
1732.42598973586

> <r_psp_Prime_NB14_LJ>
4255.13441441458

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25544.3910982565

> <r_psp_Prime_NB14_SGB>
-15621.1010796417

> <r_psp_Prime_NBShort_LJ>
-7882.58773107727

> <r_psp_Prime_NBShort_Lipo>
-2172.29312414593

> <r_psp_Prime_NBShort_Elec>
-53041.4057898726

> <r_psp_Prime_NBShort_SGB>
18020.7072446737

> <r_psp_Prime_NBLong_LJ>
-414.736114708431

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.23137660846

> <r_psp_Prime_NBLong_SGB>
-1166.31462084549

> <r_psp_Prime_Self_SGB>
-34746.8267209207

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
39

> <i_lp_mmshare_version>
53156

> <s_epik_input>
Tz1jMVtjSF1uW2NIXWMoW25IXTEpLWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0680

> <r_epik_Ionization_Penalty_Charging>
  0.0680

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.0679974635341702

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
61.147215

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,3725474-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
249

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.32687383236127

> <r_i_glide_ligand_efficiency>
-0.333074953294451

> <r_i_glide_ligand_efficiency_sa>
-0.973917070542423

> <r_i_glide_ligand_efficiency_ln>
-1.97371863454204

> <r_i_glide_gscore>
-8.32687383236127

> <r_i_glide_evdw>
-45.7840270996094

> <r_i_glide_ecoul>
-1.26238262653351

> <r_i_glide_energy>
-47.0464097261429

> <r_i_glide_einternal>
2.04428148269653

> <r_i_glide_emodel>
-67.3433615091622

> <i_i_glide_confnum>
37

> <i_i_glide_posenum>
33

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
3725474

> <s_rge_R1_s_m_title>
3725474

> <s_rge_R1_s_m_entry_id>
16158

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.134

> <s_rge_R1_s_m_smiles>
[*]c1cncc(n1)O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
72

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
134

> <r_rge_R1_r_sd_MW>
96.0874

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
3

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
46.01

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.1968

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Oc1cnccn1

> <i_rge_R1_i_sd_canvasUID>
81

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Oc1cnccn1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
748f8b8e3cd8350e484f58fbd51f0e83403ce64324476532ee3a2cb1

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-43.1338689537006

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.24765413043133

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.55957258340914

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0422130793511997

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.7034640259244

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
29.3266335762783

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.0267438775882

> <r_psp_Lig_Strain_Energy>
4.32618457231339

> <r_psp_Lig_Strain_Coulomb>
-0.842333229515585

> <r_psp_Lig_Strain_Covalent>
1.55977345152249

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.000181197782988418

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.647351025692387

> <r_psp_Lig_Strain_vdW>
2.96121212683113

> <r_psp_Ligand_Energy>
35.5612849857872

> <r_psp_Ligand_Coulomb>
-12.6198469341471

> <r_psp_Ligand_Covalent>
34.9922717724688

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.0650277825273

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-13.8986254179634

> <r_psp_Ligand_vdW>
28.1525133479562

> <r_psp_Complex_Energy>
-34102.8236247017

> <r_psp_Complex_Coulomb>
-26477.7833150076

> <r_psp_Complex_Covalent>
4426.95837017729

> <r_psp_Complex_Hbond>
-550.139818162532

> <r_psp_Complex_Lipo>
-2172.29312414593

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5191.12377220428

> <r_psp_Complex_vdW>
-4042.18943137112

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-47.4600535259669

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.40532090095439

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0422130793509723

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.7036452237026

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.6792825505872

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.9879560044237

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.72535475814802

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.58803213722204

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.2240195597717

> <r_i_glide_lipo>
-4.54049263804988

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.97541804763124

> <r_i_glide_erotb>
0.66759560228034

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1354

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   336.393

> <r_qp_dipole>
    12.685

> <r_qp_SASA>
   632.851

> <r_qp_FOSA>
   239.684

> <r_qp_FISA>
   149.260

> <r_qp_PISA>
   243.908

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1088.790

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     6.500

> <r_qp_dip^2/V>
   0.1477927

> <r_qp_ACxDN^.5/SA>
   0.0177899

> <r_qp_glob>
   0.8087725

> <r_qp_QPpolrz>
    38.465

> <r_qp_QPlogPC16>
    11.753

> <r_qp_QPlogPoct>
    22.629

> <r_qp_QPlogPw>
    14.272

> <r_qp_QPlogPo/w>
     2.375

> <r_qp_QPlogS>
    -5.054

> <r_qp_CIQPlogS>
    -4.275

> <r_qp_QPlogHERG>
    -5.789

> <r_qp_QPPCaco>
   380.600

> <r_qp_QPlogBB>
    -1.078

> <r_qp_QPPMDCK>
   174.135

> <r_qp_QPlogKp>
    -3.219

> <r_qp_IP(eV)>
     8.602

> <r_qp_EA(eV)>
     1.070

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.172

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    87.037

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   101.428

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00179274535628595

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,3763299
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.3234   -1.3958   -0.0699 C   0  0  0  0  0  0
   -2.1573   -0.6234   -0.1102 C   0  0  0  0  0  0
   -0.8558   -1.1902    0.0164 C   0  0  0  0  0  0
   -0.7507   -2.5853    0.1732 C   0  0  0  0  0  0
   -1.9104   -3.3563    0.2188 C   0  0  0  0  0  0
   -3.1673   -2.7708    0.1013 C   0  0  0  0  0  0
    0.0900   -0.1008   -0.0817 C   0  0  0  0  0  0
   -0.6538    1.0856   -0.2098 C   0  0  0  0  0  0
   -1.9823    0.7311   -0.2779 N   0  0  0  0  0  0
   -0.2407    2.4598   -0.3835 C   0  0  0  0  0  0
    0.9313    2.7657    0.2032 N   0  0  0  0  0  0
   -0.9450    3.2745   -0.9835 O   0  0  0  0  0  0
    1.5953    4.0686    0.1656 C   0  0  0  0  0  0
    2.6265    4.2489    1.3059 C   0  0  0  0  0  0
    3.3624    5.6028    1.2665 C   0  0  0  0  0  0
    3.9761    5.8911   -0.1129 C   0  0  0  0  0  0
    2.9152    5.8110   -1.2226 C   0  0  0  0  0  0
    2.1684    4.4626   -1.2218 C   0  0  0  0  0  0
   -4.3050   -0.9561   -0.1681 H   0  0  0  0  0  0
    0.2133   -3.0643    0.2566 H   0  0  0  0  0  0
   -1.8328   -4.4265    0.3436 H   0  0  0  0  0  0
   -4.0447   -3.3997    0.1385 H   0  0  0  0  0  0
   -2.7068    1.4221   -0.4107 H   0  0  0  0  0  0
    1.4712    2.0100    0.5986 H   0  0  0  0  0  0
    0.8245    4.8124    0.3836 H   0  0  0  0  0  0
    2.1406    4.1313    2.2757 H   0  0  0  0  0  0
    3.3765    3.4597    1.2304 H   0  0  0  0  0  0
    2.6645    6.4008    1.5251 H   0  0  0  0  0  0
    4.1411    5.6231    2.0298 H   0  0  0  0  0  0
    4.4421    6.8773   -0.1139 H   0  0  0  0  0  0
    4.7742    5.1755   -0.3163 H   0  0  0  0  0  0
    2.1957    6.6213   -1.0936 H   0  0  0  0  0  0
    3.3820    5.9739   -2.1949 H   0  0  0  0  0  0
    2.8687    3.6901   -1.5441 H   0  0  0  0  0  0
    1.3732    4.4955   -1.9677 H   0  0  0  0  0  0
    4.2928   -2.1601    1.2696 C   0  0  0  0  0  0
    3.3749   -1.2893    0.4400 C   0  0  0  0  0  0
    3.5687   -0.5753   -0.6807 C   0  0  0  0  0  0
    2.3364    0.0729   -1.0578 C   0  0  0  0  0  0
    1.4712   -0.2705   -0.0837 N   0  0  0  0  0  0
    2.0536   -1.1502    0.7964 N   0  0  0  0  0  0
    2.1239    0.7682   -2.0511 O   0  0  0  0  0  0
    5.2943   -2.1820    0.8392 H   0  0  0  0  0  0
    3.9159   -3.1825    1.3096 H   0  0  0  0  0  0
    4.3656   -1.7771    2.2878 H   0  0  0  0  0  0
    4.4940   -0.5026   -1.2324 H   0  0  0  0  0  0
    1.7533   -0.8414    1.7098 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 37  1  0  0  0
 37 38  2  0  0  0
 37 41  1  0  0  0
 38 46  1  0  0  0
 38 39  1  0  0  0
 39 40  1  0  0  0
 39 42  2  0  0  0
 40 41  1  0  0  0
 41 47  1  0  0  0
M  END
> <s_m_entry_id>
7199

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34146.6456072362

> <r_psp_Prime_Solv_GB>
-5193.11802302396

> <r_psp_Prime_Coulomb>
-26493.8134173198

> <r_psp_Prime_vdW>
-4060.19735896217

> <r_psp_Prime_Covalent>
4419.09333513702

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2172.25306190188

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.104547177887

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.78925533293

> <r_psp_Prime_Bond_SGB>
49977.0620988302

> <r_psp_Prime_Angle_Covalent>
2224.9044986486

> <r_psp_Prime_Angle_SGB>
-21659.0843953356

> <r_psp_Prime_Torsion_Covalent>
1725.39958115549

> <r_psp_Prime_NB14_LJ>
4237.76690977043

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25552.8671336

> <r_psp_Prime_NB14_SGB>
-15619.3072331984

> <r_psp_Prime_NBShort_LJ>
-7883.26381244931

> <r_psp_Prime_NBShort_Lipo>
-2172.25306190188

> <r_psp_Prime_NBShort_Elec>
-53069.8697017173

> <r_psp_Prime_NBShort_SGB>
18020.3826768919

> <r_psp_Prime_NBLong_LJ>
-414.700456283286

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1023.18915079746

> <r_psp_Prime_NBLong_SGB>
-1168.04304834216

> <r_psp_Prime_Self_SGB>
-34744.1281218699

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
123

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1uKFtuSF0zKWMoPU8pW2NIXWMzW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.2544

> <r_epik_Ionization_Penalty_Charging>
  0.2544

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.254353172489087

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
23.962156

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,3763299-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
252

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-9.00180152399411

> <r_i_glide_ligand_efficiency>
-0.360072060959764

> <r_i_glide_ligand_efficiency_sa>
-1.05285709215154

> <r_i_glide_ligand_efficiency_ln>
-2.1336967234098

> <r_i_glide_gscore>
-9.00180152399411

> <r_i_glide_evdw>
-45.3595199584961

> <r_i_glide_ecoul>
-0.758820772171021

> <r_i_glide_energy>
-46.1183407306671

> <r_i_glide_einternal>
2.65504050254822

> <r_i_glide_emodel>
-69.2101932961542

> <i_i_glide_confnum>
10

> <i_i_glide_posenum>
181

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
3763299

> <s_rge_R1_s_m_title>
3763299

> <s_rge_R1_s_m_entry_id>
16161

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.136

> <s_rge_R1_s_m_smiles>
[*]n(n1)c(O)cc1C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
73

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
136

> <r_rge_R1_r_sd_MW>
98.1032

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
48.91

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.3604

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1cc([nH]n1)O

> <i_rge_R1_i_sd_canvasUID>
82

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1cc([nH]n1)O

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
e1c45444309e7bfdcf43be38d178d11fdad87ceec532e2ef58eac3fa

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-34.2058142714959

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-1.35556505972272

> <r_psp_MMGBSA_dG_Bind_Covalent>
10.265541141327

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00694209470577789

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.5677466172851

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
27.081673537693

> <r_psp_MMGBSA_dG_Bind_vdW>
-49.6227751787201

> <r_psp_Lig_Strain_Energy>
15.1710659028279

> <r_psp_Lig_Strain_Coulomb>
1.59805182603286

> <r_psp_Lig_Strain_Covalent>
10.2657420094403

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0239843964342212

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.479240283207758

> <r_psp_Lig_Strain_vdW>
2.8040473877128

> <r_psp_Ligand_Energy>
-17.188752230941

> <r_psp_Ligand_Coulomb>
-33.5420383170936

> <r_psp_Ligand_Covalent>
18.42126817428

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.16068294711194

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-13.6479161990579

> <r_psp_Ligand_vdW>
12.7406170580424

> <r_psp_Complex_Energy>
-34146.6456072362

> <r_psp_Complex_Coulomb>
-26493.8134173198

> <r_psp_Complex_Covalent>
4419.09333513702

> <r_psp_Complex_Hbond>
-550.104547177887

> <r_psp_Complex_Lipo>
-2172.25306190188

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5193.11802302396

> <r_psp_Complex_vdW>
-4060.19735896217

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.3768801742699

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-2.95361688579578

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00694209470555052

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.5917310137143

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
26.6024332544866

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-52.4268225664373

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.36823257085984

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.05234885628975

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.10780304788054

> <r_i_glide_lipo>
-4.87280104765029

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.40776860765153

> <r_i_glide_erotb>
0.660567245058171

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
313

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   338.408

> <r_qp_dipole>
     9.346

> <r_qp_SASA>
   612.333

> <r_qp_FOSA>
   305.100

> <r_qp_FISA>
    97.817

> <r_qp_PISA>
   209.416

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1094.318

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     6.500

> <r_qp_dip^2/V>
   0.0798189

> <r_qp_ACxDN^.5/SA>
   0.0183860

> <r_qp_glob>
   0.8386995

> <r_qp_QPpolrz>
    38.356

> <r_qp_QPlogPC16>
    11.227

> <r_qp_QPlogPoct>
    21.462

> <r_qp_QPlogPw>
    13.638

> <r_qp_QPlogPo/w>
     2.753

> <r_qp_QPlogS>
    -4.725

> <r_qp_CIQPlogS>
    -4.253

> <r_qp_QPlogHERG>
    -5.141

> <r_qp_QPPCaco>
  1170.316

> <r_qp_QPlogBB>
    -0.484

> <r_qp_QPPMDCK>
   586.378

> <r_qp_QPlogKp>
    -2.393

> <r_qp_IP(eV)>
     8.379

> <r_qp_EA(eV)>
     0.655

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.214

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    88.469

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0258187387585226

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,3763299
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.2537    1.7149    0.2960 C   0  0  0  0  0  0
   -2.1997    0.7996    0.1998 C   0  0  0  0  0  0
   -0.8346    1.2027    0.1711 C   0  0  0  0  0  0
   -0.5417    2.5758    0.2515 C   0  0  0  0  0  0
   -1.5886    3.4905    0.3503 C   0  0  0  0  0  0
   -2.9141    3.0657    0.3708 C   0  0  0  0  0  0
   -0.0349    0.0096    0.0602 C   0  0  0  0  0  0
   -0.9179   -1.0778    0.0460 C   0  0  0  0  0  0
   -2.2009   -0.5727    0.1113 N   0  0  0  0  0  0
   -0.6318   -2.4880   -0.1252 C   0  0  0  0  0  0
   -1.6028   -3.3206    0.3025 N   0  0  0  0  0  0
    0.4327   -2.8740   -0.6098 O   0  0  0  0  0  0
   -1.5675   -4.7830    0.2338 C   0  0  0  0  0  0
   -2.5616   -5.4583    1.2097 C   0  0  0  0  0  0
   -2.5539   -6.9980    1.1363 C   0  0  0  0  0  0
   -2.7173   -7.5131   -0.3028 C   0  0  0  0  0  0
   -1.6492   -6.9153   -1.2329 C   0  0  0  0  0  0
   -1.6393   -5.3743   -1.1997 C   0  0  0  0  0  0
   -4.2866    1.3994    0.3131 H   0  0  0  0  0  0
    0.4808    2.9233    0.2376 H   0  0  0  0  0  0
   -1.3686    4.5463    0.4120 H   0  0  0  0  0  0
   -3.7002    3.8025    0.4472 H   0  0  0  0  0  0
   -3.0114   -1.1741    0.0857 H   0  0  0  0  0  0
   -2.4671   -2.9169    0.6318 H   0  0  0  0  0  0
   -0.5846   -5.0778    0.6111 H   0  0  0  0  0  0
   -2.3543   -5.1466    2.2345 H   0  0  0  0  0  0
   -3.5717   -5.1193    0.9739 H   0  0  0  0  0  0
   -1.6174   -7.3747    1.5507 H   0  0  0  0  0  0
   -3.3470   -7.4019    1.7666 H   0  0  0  0  0  0
   -2.6553   -8.6020   -0.3171 H   0  0  0  0  0  0
   -3.7115   -7.2584   -0.6733 H   0  0  0  0  0  0
   -0.6662   -7.2872   -0.9393 H   0  0  0  0  0  0
   -1.8105   -7.2626   -2.2543 H   0  0  0  0  0  0
   -2.5534   -5.0215   -1.6801 H   0  0  0  0  0  0
   -0.8066   -5.0134   -1.8046 H   0  0  0  0  0  0
    1.9373    1.5553   -2.1095 C   0  0  0  0  0  0
    2.2282    0.6521   -0.9335 C   0  0  0  0  0  0
    1.4254   -0.0139   -0.0139 C   0  0  0  0  0  0
    2.3218   -0.6990    0.8298 C   0  0  0  0  0  0
    3.5715   -0.4964    0.4835 N   0  0  0  0  0  0
    3.5041    0.3142   -0.5735 N   0  0  0  0  0  0
    1.9920   -1.4851    1.9018 O   0  0  0  0  0  0
    4.3345    0.6346   -1.0505 H   0  0  0  0  0  0
    0.8685    1.6370   -2.3079 H   0  0  0  0  0  0
    2.4019    1.1859   -3.0241 H   0  0  0  0  0  0
    2.3115    2.5653   -1.9419 H   0  0  0  0  0  0
    1.0385   -1.5483    1.9903 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 46  1  0  0  0
 36 37  1  0  0  0
 37 38  2  0  0  0
 37 41  1  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 39 42  1  0  0  0
 40 41  1  0  0  0
 41 43  1  0  0  0
 42 47  1  0  0  0
M  END
> <s_m_entry_id>
7338

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34141.7697202602

> <r_psp_Prime_Solv_GB>
-5193.0176394555

> <r_psp_Prime_Coulomb>
-26488.5760383968

> <r_psp_Prime_vdW>
-4061.15551493686

> <r_psp_Prime_Covalent>
4420.58075245435

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.23761045197

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.111135485838

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.667308593973

> <r_psp_Prime_Bond_SGB>
49984.3191244558

> <r_psp_Prime_Angle_Covalent>
2225.94662106089

> <r_psp_Prime_Angle_SGB>
-21659.1482815363

> <r_psp_Prime_Torsion_Covalent>
1726.96682279948

> <r_psp_Prime_NB14_LJ>
4235.81116305846

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25573.2268782535

> <r_psp_Prime_NB14_SGB>
-15631.9435216521

> <r_psp_Prime_NBShort_LJ>
-7881.75156191023

> <r_psp_Prime_NBShort_Lipo>
-2173.23761045197

> <r_psp_Prime_NBShort_Elec>
-53079.3786927974

> <r_psp_Prime_NBShort_SGB>
18035.1284858646

> <r_psp_Prime_NBLong_LJ>
-415.215116085089

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.57577614709

> <r_psp_Prime_NBLong_SGB>
-1169.22180900337

> <r_psp_Prime_Self_SGB>
-34752.151637584

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
262

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKGMzW0NIM10pYyhbT0hdKW5bbkhdMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.1220

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.1220

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
29.238327

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,3763299-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
251

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.73910023236535

> <r_i_glide_ligand_efficiency>
-0.349564009294614

> <r_i_glide_ligand_efficiency_sa>
-1.02213136272155

> <r_i_glide_ligand_efficiency_ln>
-2.07142864477135

> <r_i_glide_gscore>
-8.73910023236535

> <r_i_glide_evdw>
-41.0112724304199

> <r_i_glide_ecoul>
-1.21376585960388

> <r_i_glide_energy>
-42.2250382900238

> <r_i_glide_einternal>
4.03696727752686

> <r_i_glide_emodel>
-58.9775212546272

> <i_i_glide_confnum>
15

> <i_i_glide_posenum>
327

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
3763299

> <s_rge_R1_s_m_title>
3763299

> <s_rge_R1_s_m_entry_id>
16160

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.136

> <s_rge_R1_s_m_smiles>
[*]c1c(C)n[nH]c1O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
73

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
136

> <r_rge_R1_r_sd_MW>
98.1032

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
48.91

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.3604

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1cc([nH]n1)O

> <i_rge_R1_i_sd_canvasUID>
82

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1cc([nH]n1)O

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
bf11928aa7f1fc7bd38267aad45e9ade2bec2360fa51ceeb0c9a8155

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-39.0959173211886

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-1.34305545565076

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.40400968446556

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0135304026570111

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.3887826259556

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
27.361913687002

> <r_psp_MMGBSA_dG_Bind_vdW>
-49.1164722083013

> <r_psp_Lig_Strain_Energy>
6.48568068681283

> <r_psp_Lig_Strain_Coulomb>
3.80692130262394

> <r_psp_Lig_Strain_Covalent>
5.40421055257701

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.00677679120665475

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.124058395853325

> <r_psp_Lig_Strain_vdW>
-2.84273277303484

> <r_psp_Ligand_Energy>
-7.42276220521674

> <r_psp_Ligand_Coulomb>
-28.3171689981677

> <r_psp_Ligand_Covalent>
24.7702169484697

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.3241954885312

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-13.8277727799145

> <r_psp_Ligand_vdW>
11.276158112927

> <r_psp_Complex_Energy>
-34141.7697202602

> <r_psp_Complex_Coulomb>
-26488.5760383968

> <r_psp_Complex_Covalent>
4420.58075245435

> <r_psp_Complex_Hbond>
-550.111135485838

> <r_psp_Complex_Lipo>
-2173.23761045197

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5193.0176394555

> <r_psp_Complex_vdW>
-4061.15551493686

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-45.5815980079569

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.14997675831546

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0135304026567837

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.3820058347437

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
27.2378552911505

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.2737394352707

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.56383669284754

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.34575503927132

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.26690401522068

> <r_i_glide_lipo>
-5.09030288811432

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.07673608884762

> <r_i_glide_erotb>
0.660567245058171

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
644

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   338.408

> <r_qp_dipole>
     7.997

> <r_qp_SASA>
   633.951

> <r_qp_FOSA>
   313.742

> <r_qp_FISA>
   150.515

> <r_qp_PISA>
   169.693

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1099.755

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0581462

> <r_qp_ACxDN^.5/SA>
   0.0110419

> <r_qp_glob>
   0.8127810

> <r_qp_QPpolrz>
    37.552

> <r_qp_QPlogPC16>
    11.574

> <r_qp_QPlogPoct>
    20.786

> <r_qp_QPlogPw>
    12.067

> <r_qp_QPlogPo/w>
     3.213

> <r_qp_QPlogS>
    -5.407

> <r_qp_CIQPlogS>
    -5.129

> <r_qp_QPlogHERG>
    -5.371

> <r_qp_QPPCaco>
   370.308

> <r_qp_QPlogBB>
    -1.136

> <r_qp_QPPMDCK>
   169.051

> <r_qp_QPlogKp>
    -3.408

> <r_qp_IP(eV)>
     8.288

> <r_qp_EA(eV)>
     0.552

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.486

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    91.728

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    98.852

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000518611688810471

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,3763299
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.4293    1.4212    0.0700 C   0  0  0  0  0  0
   -2.2881    0.6120    0.0388 C   0  0  0  0  0  0
   -0.9714    1.1527   -0.0078 C   0  0  0  0  0  0
   -0.8154    2.5489   -0.0158 C   0  0  0  0  0  0
   -1.9507    3.3567    0.0188 C   0  0  0  0  0  0
   -3.2271    2.8017    0.0600 C   0  0  0  0  0  0
   -0.0638    0.0376   -0.0373 C   0  0  0  0  0  0
   -0.8232   -1.1328    0.0193 C   0  0  0  0  0  0
   -2.1494   -0.7593    0.0461 N   0  0  0  0  0  0
   -0.4136   -2.5193   -0.0025 C   0  0  0  0  0  0
    0.9179   -2.7102    0.0490 N   0  0  0  0  0  0
   -1.2373   -3.4350   -0.0596 O   0  0  0  0  0  0
    1.6121   -3.9965   -0.0037 C   0  0  0  0  0  0
    1.5440   -4.7171   -1.3769 C   0  0  0  0  0  0
    2.3452   -6.0333   -1.4272 C   0  0  0  0  0  0
    3.7894   -5.8575   -0.9315 C   0  0  0  0  0  0
    3.8224   -5.2522    0.4808 C   0  0  0  0  0  0
    3.0511   -3.9205    0.5615 C   0  0  0  0  0  0
   -4.4254    1.0050    0.1035 H   0  0  0  0  0  0
    0.1682    2.9938   -0.0495 H   0  0  0  0  0  0
   -1.8388    4.4311    0.0141 H   0  0  0  0  0  0
   -4.0840    3.4589    0.0862 H   0  0  0  0  0  0
   -2.8919   -1.4435    0.0728 H   0  0  0  0  0  0
    1.5088   -1.8908    0.0327 H   0  0  0  0  0  0
    1.0871   -4.6572    0.6911 H   0  0  0  0  0  0
    0.5079   -4.9216   -1.6500 H   0  0  0  0  0  0
    1.9466   -4.0518   -2.1425 H   0  0  0  0  0  0
    1.8426   -6.7845   -0.8161 H   0  0  0  0  0  0
    2.3485   -6.4256   -2.4450 H   0  0  0  0  0  0
    4.3033   -6.8193   -0.9359 H   0  0  0  0  0  0
    4.3389   -5.2135   -1.6200 H   0  0  0  0  0  0
    3.3932   -5.9627    1.1891 H   0  0  0  0  0  0
    4.8559   -5.0999    0.7949 H   0  0  0  0  0  0
    3.6130   -3.1772   -0.0069 H   0  0  0  0  0  0
    3.0311   -3.5779    1.5972 H   0  0  0  0  0  0
    2.5427    2.0446   -4.5684 C   0  0  0  0  0  0
    2.4361    1.4758   -3.1750 C   0  0  0  0  0  0
    1.3680    1.0770   -2.3907 C   0  0  0  0  0  0
    1.9260    0.6275   -1.1808 C   0  0  0  0  0  0
    3.2347    0.7227   -1.1832 N   0  0  0  0  0  0
    3.5290    1.2360   -2.3829 N   0  0  0  0  0  0
    1.3045    0.1118   -0.0722 O   0  0  0  0  0  0
    4.4824    1.4199   -2.6604 H   0  0  0  0  0  0
    1.5645    2.1537   -5.0367 H   0  0  0  0  0  0
    3.1403    1.4052   -5.2184 H   0  0  0  0  0  0
    3.0101    3.0291   -4.5663 H   0  0  0  0  0  0
    0.3225    1.1021   -2.6599 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 46  1  0  0  0
 36 37  1  0  0  0
 37 38  2  0  0  0
 37 41  1  0  0  0
 38 47  1  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 39 42  1  0  0  0
 40 41  1  0  0  0
 41 43  1  0  0  0
M  END
> <s_m_entry_id>
7501

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34134.9471189269

> <r_psp_Prime_Solv_GB>
-5188.28967241904

> <r_psp_Prime_Coulomb>
-26491.3287302415

> <r_psp_Prime_vdW>
-4062.53102286806

> <r_psp_Prime_Covalent>
4428.3918831203

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2174.28155308438

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.655489446639

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.931403609515

> <r_psp_Prime_Bond_SGB>
49974.9752688348

> <r_psp_Prime_Angle_Covalent>
2223.34231195223

> <r_psp_Prime_Angle_SGB>
-21659.4080298774

> <r_psp_Prime_Torsion_Covalent>
1738.11816755856

> <r_psp_Prime_NB14_LJ>
4237.95938627912

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25533.1433120806

> <r_psp_Prime_NB14_SGB>
-15616.1937171134

> <r_psp_Prime_NBShort_LJ>
-7885.74326208298

> <r_psp_Prime_NBShort_Lipo>
-2174.28155308438

> <r_psp_Prime_NBShort_Elec>
-53042.4197633303

> <r_psp_Prime_NBShort_SGB>
18019.2563228508

> <r_psp_Prime_NBLong_LJ>
-414.747147064191

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.94772100819

> <r_psp_Prime_NBLong_SGB>
-1163.20359179673

> <r_psp_Prime_Self_SGB>
-34743.7159253171

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
425

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE9jKG5bbkhdMylbY0hdYzNbQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
31.74518

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,3763299-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
253

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-9.70826944808746

> <r_i_glide_ligand_efficiency>
-0.388330777923498

> <r_i_glide_ligand_efficiency_sa>
-1.13548608172398

> <r_i_glide_ligand_efficiency_ln>
-2.30115079255521

> <r_i_glide_gscore>
-9.70826944808746

> <r_i_glide_evdw>
-42.1813697814941

> <r_i_glide_ecoul>
-4.97615051269531

> <r_i_glide_energy>
-47.1575202941895

> <r_i_glide_einternal>
3.65864992141724

> <r_i_glide_emodel>
-67.4801330131106

> <i_i_glide_confnum>
56

> <i_i_glide_posenum>
68

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
3763299

> <s_rge_R1_s_m_title>
3763299

> <s_rge_R1_s_m_entry_id>
16162

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.136

> <s_rge_R1_s_m_smiles>
[*]Oc([nH]n1)cc1C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
73

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
136

> <r_rge_R1_r_sd_MW>
98.1032

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
48.91

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.3604

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1cc([nH]n1)O

> <i_rge_R1_i_sd_canvasUID>
82

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1cc([nH]n1)O

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
89d9d3f3923ef6ac4b4e4426c4347d5e2016b731a72393e8f3323f9c

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-44.7680109717112

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-11.4638737251007

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.99500957420787

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.557884363458015

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.4908032556837

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
33.5410714088657

> <r_psp_MMGBSA_dG_Bind_vdW>
-50.7915306104514

> <r_psp_Lig_Strain_Energy>
7.38776696971348

> <r_psp_Lig_Strain_Coulomb>
-0.22262679056173

> <r_psp_Lig_Strain_Covalent>
6.99521044232394

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0407840722152724

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.56016893098348

> <r_psp_Lig_Strain_vdW>
0.0142303147524849

> <r_psp_Ligand_Energy>
5.07193277863018

> <r_psp_Ligand_Coulomb>
-20.9490425734074

> <r_psp_Ligand_Covalent>
30.9903477246804

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.26611749121201

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-15.2789634653158

> <r_psp_Ligand_vdW>
11.5757085838851

> <r_psp_Complex_Energy>
-34134.9471189269

> <r_psp_Complex_Coulomb>
-26491.3287302415

> <r_psp_Complex_Covalent>
4428.3918831203

> <r_psp_Complex_Hbond>
-550.655489446639

> <r_psp_Complex_Lipo>
-2174.28155308438

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.28967241904

> <r_psp_Complex_vdW>
-4062.53102286806

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-52.1557779413779

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-11.24124693458

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868114916375

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.557884363457788

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.5315873278937

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
32.9809024778842

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.8057609252087

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.79072043886845

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.68608065830267

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.6113601893248

> <r_i_glide_lipo>
-4.67558421381285

> <r_i_glide_hbond>
-0.32

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.68290322461832

> <r_i_glide_erotb>
0.825709056322713

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
25

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   338.408

> <r_qp_dipole>
     6.306

> <r_qp_SASA>
   627.622

> <r_qp_FOSA>
   316.849

> <r_qp_FISA>
   117.382

> <r_qp_PISA>
   193.391

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1106.847

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0359227

> <r_qp_ACxDN^.5/SA>
   0.0110388

> <r_qp_glob>
   0.8245017

> <r_qp_QPpolrz>
    37.420

> <r_qp_QPlogPC16>
    11.355

> <r_qp_QPlogPoct>
    19.138

> <r_qp_QPlogPw>
    10.795

> <r_qp_QPlogPo/w>
     3.572

> <r_qp_QPlogS>
    -5.264

> <r_qp_CIQPlogS>
    -5.098

> <r_qp_QPlogHERG>
    -5.294

> <r_qp_QPPCaco>
   763.419

> <r_qp_QPlogBB>
    -0.829

> <r_qp_QPPMDCK>
   369.514

> <r_qp_QPlogKp>
    -2.618

> <r_qp_IP(eV)>
     8.404

> <r_qp_EA(eV)>
     0.533

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.516

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    87.070

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0044483440961615

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,3791844
                    3D
 Structure written by MMmdl.
 52 55  0  0  1  0            999 V2000
   -3.4947   -1.5367   -0.0597 C   0  0  0  0  0  0
   -2.3585   -0.7197   -0.0556 C   0  0  0  0  0  0
   -1.0357   -1.2447   -0.0316 C   0  0  0  0  0  0
   -0.8740   -2.6421   -0.0112 C   0  0  0  0  0  0
   -2.0026   -3.4596   -0.0148 C   0  0  0  0  0  0
   -3.2833   -2.9152   -0.0385 C   0  0  0  0  0  0
   -0.1205   -0.1274   -0.0374 C   0  0  0  0  0  0
   -0.9098    1.0364   -0.0564 C   0  0  0  0  0  0
   -2.2315    0.6485   -0.0737 N   0  0  0  0  0  0
   -0.5474    2.4425   -0.0842 C   0  0  0  0  0  0
    0.7738    2.6934   -0.0112 N   0  0  0  0  0  0
   -1.4055    3.3222   -0.1846 O   0  0  0  0  0  0
    1.4111    4.0115   -0.0135 C   0  0  0  0  0  0
    1.1736    4.8841   -1.2758 C   0  0  0  0  0  0
    1.9290    6.2271   -1.2409 C   0  0  0  0  0  0
    1.6733    7.0038    0.0614 C   0  0  0  0  0  0
    2.0224    6.1559    1.2958 C   0  0  0  0  0  0
    1.2784    4.8056    1.3110 C   0  0  0  0  0  0
   -4.4944   -1.1279   -0.0791 H   0  0  0  0  0  0
    0.1113   -3.0837    0.0057 H   0  0  0  0  0  0
   -1.8820   -4.5329    0.0001 H   0  0  0  0  0  0
   -4.1359   -3.5785   -0.0410 H   0  0  0  0  0  0
   -2.9808    1.3255   -0.0958 H   0  0  0  0  0  0
    1.3464    1.9420    0.3459 H   0  0  0  0  0  0
    2.4705    3.7561   -0.0784 H   0  0  0  0  0  0
    1.4558    4.3327   -2.1739 H   0  0  0  0  0  0
    0.1107    5.1100   -1.3668 H   0  0  0  0  0  0
    2.9992    6.0422   -1.3469 H   0  0  0  0  0  0
    1.6412    6.8360   -2.0988 H   0  0  0  0  0  0
    2.2588    7.9239    0.0657 H   0  0  0  0  0  0
    0.6264    7.3074    0.1081 H   0  0  0  0  0  0
    3.0981    5.9740    1.3146 H   0  0  0  0  0  0
    1.7954    6.7139    2.2050 H   0  0  0  0  0  0
    0.2225    5.0071    1.4982 H   0  0  0  0  0  0
    1.6377    4.2054    2.1481 H   0  0  0  0  0  0
    4.2581   -1.5618    2.9366 O   0  0  0  0  0  0
    4.2003   -1.8868    1.5625 C   0  0  0  0  0  0
    3.4281   -0.8088    0.7737 C   0  0  1  0  0  0
    3.3996   -1.0671   -0.7364 C   0  0  0  0  0  0
    1.9621   -0.7603   -1.1716 C   0  0  0  0  0  0
    1.2489   -0.2090   -0.0264 N   0  0  0  0  0  0
    1.9431   -0.7269    1.1419 C   0  0  0  0  0  0
    3.3745   -1.6347    3.3052 H   0  0  0  0  0  0
    5.2216   -1.9689    1.1890 H   0  0  0  0  0  0
    3.7350   -2.8669    1.4479 H   0  0  0  0  0  0
    3.8982    0.1587    0.9642 H   0  0  0  0  0  0
    4.1066   -0.4108   -1.2459 H   0  0  0  0  0  0
    3.6624   -2.0985   -0.9772 H   0  0  0  0  0  0
    1.9348   -0.0502   -1.9991 H   0  0  0  0  0  0
    1.4800   -1.6707   -1.5311 H   0  0  0  0  0  0
    1.5385   -1.6951    1.4421 H   0  0  0  0  0  0
    1.7784   -0.0772    2.0025 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 42  1  0  0  0
 38 39  1  0  0  0
 38 46  1  0  0  0
 39 40  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
 41 42  1  0  0  0
 42 51  1  0  0  0
 42 52  1  0  0  0
M  END
> <s_m_entry_id>
7245

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34115.1584498999

> <r_psp_Prime_Solv_GB>
-5193.58887254785

> <r_psp_Prime_Coulomb>
-26475.9192645196

> <r_psp_Prime_vdW>
-4038.61783347448

> <r_psp_Prime_Covalent>
4420.30904597099

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2180.41103539316

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.677955887004

> <r_psp_Prime_Packing>
-55.8446424884983

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.266680632347

> <r_psp_Prime_Bond_SGB>
49971.7511448717

> <r_psp_Prime_Angle_Covalent>
2227.28786666552

> <r_psp_Prime_Angle_SGB>
-21653.1772388301

> <r_psp_Prime_Torsion_Covalent>
1724.75449867313

> <r_psp_Prime_NB14_LJ>
4241.66291992179

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25556.0512215593

> <r_psp_Prime_NB14_SGB>
-15618.0137425579

> <r_psp_Prime_NBShort_LJ>
-7865.23832065731

> <r_psp_Prime_NBShort_Lipo>
-2180.41103539316

> <r_psp_Prime_NBShort_Elec>
-53044.7200239481

> <r_psp_Prime_NBShort_SGB>
18013.926328525

> <r_psp_Prime_NBLong_LJ>
-415.042432738968

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1012.74953786921

> <r_psp_Prime_NBLong_SGB>
-1164.90253450312

> <r_psp_Prime_Self_SGB>
-34743.1728300535

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
169

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W09IXVtDSDJdW0NASF0xW0NIMl1bQ0gyXU4oW0NIMl0xKWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0231

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0231

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
26.350916

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,3791844-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
257

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.6317571184039

> <r_i_glide_ligand_efficiency>
-0.345270284736156

> <r_i_glide_ligand_efficiency_sa>
-1.00957643596309

> <r_i_glide_ligand_efficiency_ln>
-2.04598510994894

> <r_i_glide_gscore>
-8.6317571184039

> <r_i_glide_evdw>
-37.9060173034668

> <r_i_glide_ecoul>
-2.59059143066406

> <r_i_glide_energy>
-40.4966087341309

> <r_i_glide_einternal>
5.74908781051636

> <r_i_glide_emodel>
-53.9984267043971

> <i_i_glide_confnum>
216

> <i_i_glide_posenum>
206

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
3791844

> <s_rge_R1_s_m_title>
3791844

> <s_rge_R1_s_m_entry_id>
16164

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.137

> <s_rge_R1_s_m_smiles>
[*]N(C1)CC[C@@H]1CO

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
74

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
137

> <r_rge_R1_r_sd_MW>
101.1469

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
32.26

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.6556

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OC[C@H]1CCNC1

> <i_rge_R1_i_sd_canvasUID>
83

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OC[C@H]1CCNC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
b04a19010111df4604ffb7f9af4285cf216fa6e4a0ffb0903613b42f

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-21.2952937394584

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-1.28754219300026

> <r_psp_MMGBSA_dG_Bind_Covalent>
12.5817535770921

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.580350803823421

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.9042328123664

> <r_psp_MMGBSA_dG_Bind_Packing>
-6.12893558127325e-008

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
19.8586697857809

> <r_psp_MMGBSA_dG_Bind_vdW>
-25.9635912317667

> <r_psp_Lig_Strain_Energy>
25.7203455266687

> <r_psp_Lig_Strain_Coulomb>
5.27928568757482

> <r_psp_Lig_Strain_Covalent>
12.5819544452047

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
1.93657667346913

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-2.0676047940957

> <r_psp_Lig_Strain_vdW>
7.99013351451574

> <r_psp_Ligand_Energy>
1.38788457334945

> <r_psp_Ligand_Coulomb>
-15.7159083835615

> <r_psp_Ligand_Covalent>
17.3207665724907

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-3.98217024331383

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-6.89576197104185

> <r_psp_Ligand_vdW>
10.6609585987759

> <r_psp_Complex_Energy>
-34115.1584498999

> <r_psp_Complex_Coulomb>
-26475.9192645196

> <r_psp_Complex_Covalent>
4420.30904597099

> <r_psp_Complex_Hbond>
-550.677955887004

> <r_psp_Complex_Lipo>
-2180.41103539316

> <r_psp_Complex_Packing>
-55.8446424884983

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5193.58887254785

> <r_psp_Complex_vdW>
-4038.61783347448

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-47.0156392660792

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.56682788061516

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.580350803823194

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-27.8408094858305

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-6.1289405550724e-008

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
21.9262745798787

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-33.9537247462872

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-0.851811749578337

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.27771762436751

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-5.04762278470799

> <r_i_glide_lipo>
-5.2772964316868

> <r_i_glide_hbond>
-0.32

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.5632773314587

> <r_i_glide_erotb>
0.812706224514551

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
827

> <s_rge_R1_s_st_Chirality_1>
3_S_2_7_4_11

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   341.452

> <r_qp_dipole>
     2.413

> <r_qp_SASA>
   639.552

> <r_qp_FOSA>
   372.614

> <r_qp_FISA>
   104.595

> <r_qp_PISA>
   162.343

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1148.720

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.200

> <r_qp_dip^2/V>
   0.0050685

> <r_qp_ACxDN^.5/SA>
   0.0140828

> <r_qp_glob>
   0.8294030

> <r_qp_QPpolrz>
    38.800

> <r_qp_QPlogPC16>
    11.448

> <r_qp_QPlogPoct>
    19.763

> <r_qp_QPlogPw>
    11.708

> <r_qp_QPlogPo/w>
     2.921

> <r_qp_QPlogS>
    -3.946

> <r_qp_CIQPlogS>
    -3.444

> <r_qp_QPlogHERG>
    -5.793

> <r_qp_QPPCaco>
   251.726

> <r_qp_QPlogBB>
    -0.293

> <r_qp_QPPMDCK>
   123.227

> <r_qp_QPlogKp>
    -4.554

> <r_qp_IP(eV)>
     8.496

> <r_qp_EA(eV)>
     0.562

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.448

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    87.022

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    73.168

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00107963070861802

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,3791844
                    3D
 Structure written by MMmdl.
 52 55  0  0  1  0            999 V2000
   -3.4483   -1.5780   -0.1147 C   0  0  0  0  0  0
   -2.3121   -0.7615   -0.0909 C   0  0  0  0  0  0
   -0.9905   -1.2869   -0.0313 C   0  0  0  0  0  0
   -0.8299   -2.6838    0.0101 C   0  0  0  0  0  0
   -1.9586   -3.5008   -0.0114 C   0  0  0  0  0  0
   -3.2382   -2.9562   -0.0736 C   0  0  0  0  0  0
   -0.0756   -0.1707   -0.0318 C   0  0  0  0  0  0
   -0.8626    0.9937   -0.0689 C   0  0  0  0  0  0
   -2.1838    0.6066   -0.1143 N   0  0  0  0  0  0
   -0.4982    2.3997   -0.0782 C   0  0  0  0  0  0
    0.8230    2.6487    0.0053 N   0  0  0  0  0  0
   -1.3552    3.2813   -0.1714 O   0  0  0  0  0  0
    1.4596    3.9668    0.0307 C   0  0  0  0  0  0
    1.2175    4.8707   -1.2087 C   0  0  0  0  0  0
    1.9674    6.2154   -1.1413 C   0  0  0  0  0  0
    1.7132    6.9564    0.1816 C   0  0  0  0  0  0
    2.0744    6.0791    1.3917 C   0  0  0  0  0  0
    1.3383    4.7245    1.3773 C   0  0  0  0  0  0
   -4.4470   -1.1689   -0.1619 H   0  0  0  0  0  0
    0.1550   -3.1246    0.0574 H   0  0  0  0  0  0
   -1.8393   -4.5740    0.0197 H   0  0  0  0  0  0
   -4.0909   -3.6191   -0.0904 H   0  0  0  0  0  0
   -2.9318    1.2844   -0.1526 H   0  0  0  0  0  0
    1.3903    1.8937    0.3640 H   0  0  0  0  0  0
    2.5187    3.7142   -0.0464 H   0  0  0  0  0  0
    1.5002    4.3436   -2.1211 H   0  0  0  0  0  0
    0.1539    5.0961   -1.2921 H   0  0  0  0  0  0
    3.0377    6.0381   -1.2565 H   0  0  0  0  0  0
    1.6737    6.8457   -1.9817 H   0  0  0  0  0  0
    2.2927    7.8799    0.2067 H   0  0  0  0  0  0
    0.6644    7.2513    0.2420 H   0  0  0  0  0  0
    3.1512    5.9032    1.3993 H   0  0  0  0  0  0
    1.8489    6.6122    2.3160 H   0  0  0  0  0  0
    0.2835    4.9159    1.5808 H   0  0  0  0  0  0
    1.7097    4.1034    2.1938 H   0  0  0  0  0  0
    4.2611    1.0945    2.2992 O   0  0  0  0  0  0
    4.2095    0.6286    0.9662 C   0  0  0  0  0  0
    3.4658   -0.7243    0.8720 C   0  0  2  0  0  0
    3.4082   -1.2926   -0.5462 C   0  0  0  0  0  0
    2.0492   -0.8356   -1.0966 C   0  0  0  0  0  0
    1.2921   -0.2519    0.0072 N   0  0  0  0  0  0
    1.9790   -0.6410    1.2289 C   0  0  0  0  0  0
    4.7386    1.9273    2.3137 H   0  0  0  0  0  0
    3.7272    1.3862    0.3469 H   0  0  0  0  0  0
    5.2326    0.5265    0.6029 H   0  0  0  0  0  0
    3.9604   -1.4274    1.5445 H   0  0  0  0  0  0
    4.2283   -0.9277   -1.1663 H   0  0  0  0  0  0
    3.4695   -2.3819   -0.5178 H   0  0  0  0  0  0
    2.1660   -0.1245   -1.9151 H   0  0  0  0  0  0
    1.5286   -1.7123   -1.4849 H   0  0  0  0  0  0
    1.6020   -1.5933    1.6062 H   0  0  0  0  0  0
    1.7809    0.0761    2.0263 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 42  1  0  0  0
 38 39  1  0  0  0
 38 46  1  0  0  0
 39 40  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
 41 42  1  0  0  0
 42 51  1  0  0  0
 42 52  1  0  0  0
M  END
> <s_m_entry_id>
7231

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34127.5690243499

> <r_psp_Prime_Solv_GB>
-5194.58130443681

> <r_psp_Prime_Coulomb>
-26472.9345735153

> <r_psp_Prime_vdW>
-4058.98335664748

> <r_psp_Prime_Covalent>
4422.28888591573

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.949315804

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.156825874394

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.259221589681

> <r_psp_Prime_Bond_SGB>
49974.3409212256

> <r_psp_Prime_Angle_Covalent>
2233.28255718602

> <r_psp_Prime_Angle_SGB>
-21651.8472090275

> <r_psp_Prime_Torsion_Covalent>
1721.74710714002

> <r_psp_Prime_NB14_LJ>
4239.28332776054

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25554.8001708817

> <r_psp_Prime_NB14_SGB>
-15619.8789517139

> <r_psp_Prime_NBShort_LJ>
-7883.19030765044

> <r_psp_Prime_NBShort_Lipo>
-2176.949315804

> <r_psp_Prime_NBShort_Elec>
-53046.5246272397

> <r_psp_Prime_NBShort_SGB>
18017.2722899256

> <r_psp_Prime_NBLong_LJ>
-415.076376757583

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.78988284265

> <r_psp_Prime_NBLong_SGB>
-1168.95619674635

> <r_psp_Prime_Self_SGB>
-34745.5121581003

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
155

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W09IXVtDSDJdW0NAQEhdMVtDSDJdW0NIMl1OKFtDSDJdMSljKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0231

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0231

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
24.787882

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,3791844-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
256

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.02428862244788

> <r_i_glide_ligand_efficiency>
-0.320971544897915

> <r_i_glide_ligand_efficiency_sa>
-0.938526489736091

> <r_i_glide_ligand_efficiency_ln>
-1.90199687204554

> <r_i_glide_gscore>
-8.02428862244788

> <r_i_glide_evdw>
-37.2410202026367

> <r_i_glide_ecoul>
-1.12440299987793

> <r_i_glide_energy>
-38.3654232025146

> <r_i_glide_einternal>
8.13818836212158

> <r_i_glide_emodel>
-46.8859528675473

> <i_i_glide_confnum>
275

> <i_i_glide_posenum>
105

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
3791844

> <s_rge_R1_s_m_title>
3791844

> <s_rge_R1_s_m_entry_id>
16164

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.137

> <s_rge_R1_s_m_smiles>
[*]N(C1)CC[C@@H]1CO

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
74

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
137

> <r_rge_R1_r_sd_MW>
101.1469

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
32.26

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.6556

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OC[C@H]1CCNC1

> <i_rge_R1_i_sd_canvasUID>
83

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OC[C@H]1CCNC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
9577f33462fcec395d3f07d3e4530e8f4856fbfae85fa2bcb1bd777c

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-45.1235976636308

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-9.24652782072371

> <r_psp_MMGBSA_dG_Bind_Covalent>
13.0773207820339

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0592207912131926

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.7722431425555

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
22.5282221324896

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.6511488235687

> <r_psp_Lig_Strain_Energy>
13.422455566918

> <r_psp_Lig_Strain_Coulomb>
-3.58093737725823

> <r_psp_Lig_Strain_Covalent>
13.0775216501474

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.109371145138187

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
1.20008679725973

> <r_psp_Lig_Strain_vdW>
2.83515564190736

> <r_psp_Ligand_Energy>
12.8056140475686

> <r_psp_Ligand_Coulomb>
-4.77223175162032

> <r_psp_Ligand_Covalent>
18.8050393122835

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.65244032396409

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.5577462067074

> <r_psp_Ligand_vdW>
10.9829930175769

> <r_psp_Complex_Energy>
-34127.5690243499

> <r_psp_Complex_Coulomb>
-26472.9345735153

> <r_psp_Complex_Covalent>
4422.28888591573

> <r_psp_Complex_Hbond>
-550.156825874394

> <r_psp_Complex_Lipo>
-2176.949315804

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5194.58130443681

> <r_psp_Complex_vdW>
-4058.98335664748

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-58.5460532305005

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.66559044350652

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0592207912129652

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.6628719974124

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
21.3281353352313

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.4863044654808

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.80494390654523

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.70741585981785

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.695644891383

> <r_i_glide_lipo>
-4.6505800900592

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.12630653875235

> <r_i_glide_erotb>
0.812706224514551

> <r_i_glide_esite>
-0.0293967580373579

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1821

> <s_rge_R1_s_st_Chirality_1>
3_S_2_7_4_11

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   341.452

> <r_qp_dipole>
     3.668

> <r_qp_SASA>
   614.935

> <r_qp_FOSA>
   359.269

> <r_qp_FISA>
    93.485

> <r_qp_PISA>
   162.180

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1124.709

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.200

> <r_qp_dip^2/V>
   0.0119644

> <r_qp_ACxDN^.5/SA>
   0.0146465

> <r_qp_glob>
   0.8505431

> <r_qp_QPpolrz>
    37.837

> <r_qp_QPlogPC16>
    11.167

> <r_qp_QPlogPoct>
    19.536

> <r_qp_QPlogPw>
    11.572

> <r_qp_QPlogPo/w>
     2.866

> <r_qp_QPlogS>
    -3.536

> <r_qp_CIQPlogS>
    -3.444

> <r_qp_QPlogHERG>
    -5.450

> <r_qp_QPPCaco>
   320.835

> <r_qp_QPlogBB>
    -0.141

> <r_qp_QPPMDCK>
   160.169

> <r_qp_QPlogKp>
    -4.350

> <r_qp_IP(eV)>
     8.374

> <r_qp_EA(eV)>
     0.462

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.403

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    88.586

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    72.058

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00444216248271371

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,3801196
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.2630    1.6907    0.1690 C   0  0  0  0  0  0
   -2.2070    0.7754    0.0956 C   0  0  0  0  0  0
   -0.8403    1.1771    0.0831 C   0  0  0  0  0  0
   -0.5522    2.5518    0.1700 C   0  0  0  0  0  0
   -1.6008    3.4664    0.2453 C   0  0  0  0  0  0
   -2.9259    3.0417    0.2421 C   0  0  0  0  0  0
   -0.0428   -0.0230   -0.0097 C   0  0  0  0  0  0
   -0.9305   -1.1101   -0.0179 C   0  0  0  0  0  0
   -2.2110   -0.5975    0.0231 N   0  0  0  0  0  0
   -0.6615   -2.5261   -0.1731 C   0  0  0  0  0  0
   -1.6279   -3.3402    0.2986 N   0  0  0  0  0  0
    0.3815   -2.9325   -0.6867 O   0  0  0  0  0  0
   -1.6162   -4.8040    0.2510 C   0  0  0  0  0  0
   -2.5842   -5.4489    1.2726 C   0  0  0  0  0  0
   -2.6066   -6.9892    1.2195 C   0  0  0  0  0  0
   -2.8343   -7.5195   -0.2051 C   0  0  0  0  0  0
   -1.7894   -6.9562   -1.1812 C   0  0  0  0  0  0
   -1.7486   -5.4151   -1.1702 C   0  0  0  0  0  0
   -4.2959    1.3748    0.1727 H   0  0  0  0  0  0
    0.4678    2.9046    0.1847 H   0  0  0  0  0  0
   -1.3821    4.5223    0.3094 H   0  0  0  0  0  0
   -3.7136    3.7786    0.3020 H   0  0  0  0  0  0
   -3.0237   -1.1958   -0.0061 H   0  0  0  0  0  0
   -2.4736   -2.9203    0.6551 H   0  0  0  0  0  0
   -0.6250   -5.1087    0.5968 H   0  0  0  0  0  0
   -2.3326   -5.1277    2.2847 H   0  0  0  0  0  0
   -3.5965   -5.0948    1.0704 H   0  0  0  0  0  0
   -1.6612   -7.3767    1.6023 H   0  0  0  0  0  0
   -3.3813   -7.3710    1.8856 H   0  0  0  0  0  0
   -2.7954   -8.6095   -0.2074 H   0  0  0  0  0  0
   -3.8358   -7.2486   -0.5430 H   0  0  0  0  0  0
   -0.8040   -7.3448   -0.9188 H   0  0  0  0  0  0
   -1.9955   -7.3135   -2.1908 H   0  0  0  0  0  0
   -2.6728   -5.0528   -1.6231 H   0  0  0  0  0  0
   -0.9311   -5.0784   -1.8091 H   0  0  0  0  0  0
    2.1664    1.8422   -1.7707 C   0  0  0  0  0  0
    2.2736    0.7235   -0.7528 C   0  0  0  0  0  0
    1.4186   -0.0426   -0.0795 C   0  0  0  0  0  0
    2.1369   -0.8921    0.6703 N   0  0  0  0  0  0
    3.4549   -0.7091    0.4705 C   0  0  0  0  0  0
    4.3929   -1.3153    0.9837 O   0  0  0  0  0  0
    3.5039    0.2968   -0.4241 N   0  0  0  0  0  0
    1.7329   -1.5872    1.2807 H   0  0  0  0  0  0
    4.3533    0.6842   -0.8086 H   0  0  0  0  0  0
    1.1301    1.9957   -2.0707 H   0  0  0  0  0  0
    2.7397    1.6036   -2.6672 H   0  0  0  0  0  0
    2.5473    2.7753   -1.3549 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 45  1  0  0  0
 36 46  1  0  0  0
 36 47  1  0  0  0
 37 42  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 39 40  1  0  0  0
 39 43  1  0  0  0
 40 41  2  0  0  0
 40 42  1  0  0  0
 42 44  1  0  0  0
M  END
> <s_m_entry_id>
7219

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34140.4854873421

> <r_psp_Prime_Solv_GB>
-5191.91769085951

> <r_psp_Prime_Coulomb>
-26483.5963255282

> <r_psp_Prime_vdW>
-4064.27711490475

> <r_psp_Prime_Covalent>
4419.38252453889

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.72019745984

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.10414914107

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.785028337485

> <r_psp_Prime_Bond_SGB>
49974.7666315505

> <r_psp_Prime_Angle_Covalent>
2225.22540273654

> <r_psp_Prime_Angle_SGB>
-21657.6150035433

> <r_psp_Prime_Torsion_Covalent>
1726.37209346486

> <r_psp_Prime_NB14_LJ>
4236.47933560548

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25523.5893168399

> <r_psp_Prime_NB14_SGB>
-15614.0869108791

> <r_psp_Prime_NBShort_LJ>
-7885.62875356021

> <r_psp_Prime_NBShort_Lipo>
-2173.72019745984

> <r_psp_Prime_NBShort_Elec>
-53027.3233710623

> <r_psp_Prime_NBShort_SGB>
18014.5333444058

> <r_psp_Prime_NBLong_LJ>
-415.127696950016

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1020.13772869416

> <r_psp_Prime_NBLong_SGB>
-1164.00495672758

> <r_psp_Prime_Self_SGB>
-34745.5107956657

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
143

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKGMzW0NIM10pW25IXWMoPU8pW25IXTMpYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
1.31995739202523e-005

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
33.340885

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,3801196-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
259

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-7.98205649670675

> <r_i_glide_ligand_efficiency>
-0.31928225986827

> <r_i_glide_ligand_efficiency_sa>
-0.933586990349811

> <r_i_glide_ligand_efficiency_ln>
-1.89198659265021

> <r_i_glide_gscore>
-7.98205649670675

> <r_i_glide_evdw>
-47.6160583496094

> <r_i_glide_ecoul>
0.587189376354218

> <r_i_glide_energy>
-47.0288689732552

> <r_i_glide_einternal>
1.86754214763641

> <r_i_glide_emodel>
-68.4586136384168

> <i_i_glide_confnum>
30

> <i_i_glide_posenum>
398

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
3801196

> <s_rge_R1_s_m_title>
3801196

> <s_rge_R1_s_m_entry_id>
16166

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.138

> <s_rge_R1_s_m_smiles>
[*]c1c(C)[nH]c(=O)[nH]1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
75

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
138

> <r_rge_R1_r_sd_MW>
98.1032

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
48.65

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.0723

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1c[nH]c(=O)[nH]1

> <i_rge_R1_i_sd_canvasUID>
84

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1c[nH]c(=O)[nH]1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
a65a9a2697ad839db37a6bcc5dfea5b33cb148dc6195f5c7dce2c3f2

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-33.8539616427661

> <r_psp_MMGBSA_dG_Bind_Coulomb>
8.97512724071566

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.03633654816076

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00654405788930035

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.5783885149576

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
29.1612450977873

> <r_psp_MMGBSA_dG_Bind_vdW>
-52.4417379564948

> <r_psp_Lig_Strain_Energy>
4.05080321491604

> <r_psp_Lig_Strain_Coulomb>
0.380324624292498

> <r_psp_Lig_Strain_Covalent>
2.03653741627268

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0479170728500484

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.0927203724394303

> <r_psp_Lig_Strain_vdW>
1.6787444739402

> <r_psp_Ligand_Energy>
-11.3804849655113

> <r_psp_Ligand_Coulomb>
-33.6556388259594

> <r_psp_Ligand_Covalent>
26.9396621693154

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.6171766073991

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-14.5271555947045

> <r_psp_Ligand_vdW>
11.4798238932364

> <r_psp_Complex_Energy>
-34140.4854873421

> <r_psp_Complex_Coulomb>
-26483.5963255282

> <r_psp_Complex_Covalent>
4419.38252453889

> <r_psp_Complex_Hbond>
-550.10414914107

> <r_psp_Complex_Lipo>
-2173.72019745984

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5191.91769085951

> <r_psp_Complex_vdW>
-4064.27711490475

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-37.9047648576307

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
8.59480261638237

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00654405788907297

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.6263055878026

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
29.2539654702286

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-54.1204824304396

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.35415846571064

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.03123769856597

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.02440343069915

> <r_i_glide_lipo>
-3.88119325998527

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.46870597075232

> <r_i_glide_erotb>
0.660567245058171

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1865

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   338.408

> <r_qp_dipole>
    10.286

> <r_qp_SASA>
   640.290

> <r_qp_FOSA>
   314.245

> <r_qp_FISA>
   156.521

> <r_qp_PISA>
   169.525

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1099.525

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0962159

> <r_qp_ACxDN^.5/SA>
   0.0140561

> <r_qp_glob>
   0.8046215

> <r_qp_QPpolrz>
    38.184

> <r_qp_QPlogPC16>
    11.613

> <r_qp_QPlogPoct>
    22.100

> <r_qp_QPlogPw>
    13.328

> <r_qp_QPlogPo/w>
     2.816

> <r_qp_QPlogS>
    -5.468

> <r_qp_CIQPlogS>
    -4.811

> <r_qp_QPlogHERG>
    -5.502

> <r_qp_QPPCaco>
   324.798

> <r_qp_QPlogBB>
    -1.169

> <r_qp_QPPMDCK>
   146.711

> <r_qp_QPlogKp>
    -3.615

> <r_qp_IP(eV)>
     7.866

> <r_qp_EA(eV)>
     0.741

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.392

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    88.387

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   104.435

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000279847028063415

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,3801196
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.2266    1.6754   -0.2497 C   0  0  0  0  0  0
   -2.2026    0.7296   -0.1273 C   0  0  0  0  0  0
   -0.8332    1.0946    0.0020 C   0  0  0  0  0  0
   -0.5039    2.4613    0.0077 C   0  0  0  0  0  0
   -1.5203    3.4070   -0.1156 C   0  0  0  0  0  0
   -2.8512    3.0188   -0.2418 C   0  0  0  0  0  0
   -0.0622   -0.1178    0.1079 C   0  0  0  0  0  0
   -0.9734   -1.1786    0.0293 C   0  0  0  0  0  0
   -2.2396   -0.6436   -0.0945 N   0  0  0  0  0  0
   -0.7227   -2.6004    0.1554 C   0  0  0  0  0  0
   -1.7074   -3.3968   -0.3093 N   0  0  0  0  0  0
    0.3251   -3.0283    0.6417 O   0  0  0  0  0  0
   -1.7087   -4.8613   -0.2824 C   0  0  0  0  0  0
   -1.8324   -5.4905    1.1315 C   0  0  0  0  0  0
   -1.8827   -7.0313    1.1213 C   0  0  0  0  0  0
   -2.9414   -7.5745    0.1484 C   0  0  0  0  0  0
   -2.7275   -7.0243   -1.2709 C   0  0  0  0  0  0
   -2.6938   -5.4834   -1.3017 C   0  0  0  0  0  0
   -4.2636    1.3886   -0.3459 H   0  0  0  0  0  0
    0.5230    2.7810    0.1074 H   0  0  0  0  0  0
   -1.2719    4.4584   -0.1122 H   0  0  0  0  0  0
   -3.6133    3.7789   -0.3345 H   0  0  0  0  0  0
   -3.0624   -1.2266   -0.1441 H   0  0  0  0  0  0
   -2.5572   -2.9637   -0.6389 H   0  0  0  0  0  0
   -0.7241   -5.1705   -0.6433 H   0  0  0  0  0  0
   -1.0074   -5.1677    1.7678 H   0  0  0  0  0  0
   -2.7499   -5.1283    1.5980 H   0  0  0  0  0  0
   -0.9026   -7.4215    0.8422 H   0  0  0  0  0  0
   -2.0794   -7.4021    2.1280 H   0  0  0  0  0  0
   -2.9079   -8.6647    0.1338 H   0  0  0  0  0  0
   -3.9378   -7.3040    0.5014 H   0  0  0  0  0  0
   -1.7902   -7.4137   -1.6715 H   0  0  0  0  0  0
   -3.5138   -7.3902   -1.9324 H   0  0  0  0  0  0
   -3.7010   -5.1242   -1.0830 H   0  0  0  0  0  0
   -2.4514   -5.1494   -2.3118 H   0  0  0  0  0  0
    1.4484   -0.1614    0.2686 C   0  0  0  0  0  0
    1.9776   -0.0029    1.6825 C   0  0  0  0  0  0
    1.4273    0.1445    2.8824 C   0  0  0  0  0  0
    2.4225    0.2384    3.7740 N   0  0  0  0  0  0
    3.6204    0.1557    3.1667 C   0  0  0  0  0  0
    4.7367    0.2070    3.6786 O   0  0  0  0  0  0
    3.3075    0.0043    1.8659 N   0  0  0  0  0  0
    2.2831    0.3540    4.7674 H   0  0  0  0  0  0
    3.9786   -0.0937    1.1181 H   0  0  0  0  0  0
    1.8495   -1.0935   -0.1304 H   0  0  0  0  0  0
    1.9006    0.6184   -0.3463 H   0  0  0  0  0  0
    0.4002    0.1939    3.2132 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 45  1  0  0  0
 36 46  1  0  0  0
 37 42  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 38 47  1  0  0  0
 39 40  1  0  0  0
 39 43  1  0  0  0
 40 41  2  0  0  0
 40 42  1  0  0  0
 42 44  1  0  0  0
M  END
> <s_m_entry_id>
7206

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34147.557500254

> <r_psp_Prime_Solv_GB>
-5187.71951710053

> <r_psp_Prime_Coulomb>
-26489.2470425383

> <r_psp_Prime_vdW>
-4065.04434160042

> <r_psp_Prime_Covalent>
4414.67456124059

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.58495032925

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.383658467195

> <r_psp_Prime_Packing>
-55.8446598984719

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.534447027033

> <r_psp_Prime_Bond_SGB>
49972.1913661979

> <r_psp_Prime_Angle_Covalent>
2226.15464518437

> <r_psp_Prime_Angle_SGB>
-21653.3225738447

> <r_psp_Prime_Torsion_Covalent>
1720.98546902919

> <r_psp_Prime_NB14_LJ>
4236.18988861172

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25554.6298364576

> <r_psp_Prime_NB14_SGB>
-15621.6727545678

> <r_psp_Prime_NBShort_LJ>
-7886.2938619494

> <r_psp_Prime_NBShort_Lipo>
-2173.58495032925

> <r_psp_Prime_NBShort_Elec>
-53059.7997626189

> <r_psp_Prime_NBShort_SGB>
18020.6642465013

> <r_psp_Prime_NBLong_LJ>
-414.940368262736

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1015.92288362297

> <r_psp_Prime_NBLong_SGB>
-1160.79065809859

> <r_psp_Prime_Self_SGB>
-34744.7891432886

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
130

> <i_lp_mmshare_version>
53156

> <s_epik_input>
Tz1jKFtuSF0xKVtuSF1bY0hdYzFbQ0gyXWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
7.78296907349491e-006

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
27.553943

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,3801196-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
258

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.44337567331878

> <r_i_glide_ligand_efficiency>
-0.337735026932751

> <r_i_glide_ligand_efficiency_sa>
-0.987543208507572

> <r_i_glide_ligand_efficiency_ln>
-2.00133306212741

> <r_i_glide_gscore>
-8.44337567331878

> <r_i_glide_evdw>
-41.3228912353516

> <r_i_glide_ecoul>
-0.358686774969101

> <r_i_glide_energy>
-41.6815780103207

> <r_i_glide_einternal>
5.10618925094604

> <r_i_glide_emodel>
-58.3964554467262

> <i_i_glide_confnum>
52

> <i_i_glide_posenum>
225

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
3801196

> <s_rge_R1_s_m_title>
3801196

> <s_rge_R1_s_m_entry_id>
16165

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.138

> <s_rge_R1_s_m_smiles>
[*]Cc1c[nH]c(=O)[nH]1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
75

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
138

> <r_rge_R1_r_sd_MW>
98.1032

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
48.65

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.0723

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1c[nH]c(=O)[nH]1

> <i_rge_R1_i_sd_canvasUID>
84

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1c[nH]c(=O)[nH]1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
5a7a38c422f318e6cf7217020d6537a325f70855414a70e1a06df0de

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-43.1871259910695

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-8.57520128112446

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.6612421848904

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.286053384014167

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.3911658996599

> <r_psp_MMGBSA_dG_Bind_Packing>
-1.74712629998908e-005

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
34.1579170410341

> <r_psp_MMGBSA_dG_Bind_vdW>
-51.7538471808384

> <r_psp_Lig_Strain_Energy>
4.97718596867935

> <r_psp_Lig_Strain_Coulomb>
0.47792998856098

> <r_psp_Lig_Strain_Covalent>
4.66144305300291

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.134318111630611

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.393920320461945

> <r_psp_Lig_Strain_vdW>
0.0974151359467808

> <r_psp_Ligand_Energy>
-9.11933352909

> <r_psp_Ligand_Coulomb>
-21.7560273141948

> <r_psp_Ligand_Covalent>
19.6067932342858

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.66915209211515

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-15.3256537789779

> <r_psp_Ligand_vdW>
10.024706421912

> <r_psp_Complex_Energy>
-34147.557500254

> <r_psp_Complex_Coulomb>
-26489.2470425383

> <r_psp_Complex_Covalent>
4414.67456124059

> <r_psp_Complex_Hbond>
-550.383658467195

> <r_psp_Complex_Lipo>
-2173.58495032925

> <r_psp_Complex_Packing>
-55.8446598984719

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.71951710053

> <r_psp_Complex_vdW>
-4065.04434160042

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.1643119596993

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-9.05313126972396

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.28605338401394

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.5254840112852

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-1.74712630496288e-005

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
34.5518373614987

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-51.8512623167899

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.72748503964278

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.59122755946417

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.2366430736128

> <r_i_glide_lipo>
-4.73204975111384

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.41708740051471

> <r_i_glide_erotb>
0.825709056322713

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1172

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   338.408

> <r_qp_dipole>
    11.598

> <r_qp_SASA>
   645.869

> <r_qp_FOSA>
   272.846

> <r_qp_FISA>
   175.109

> <r_qp_PISA>
   197.914

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1109.283

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.1212561

> <r_qp_ACxDN^.5/SA>
   0.0139347

> <r_qp_glob>
   0.8023841

> <r_qp_QPpolrz>
    37.561

> <r_qp_QPlogPC16>
    12.041

> <r_qp_QPlogPoct>
    22.290

> <r_qp_QPlogPw>
    13.219

> <r_qp_QPlogPo/w>
     2.779

> <r_qp_QPlogS>
    -5.236

> <r_qp_CIQPlogS>
    -4.811

> <r_qp_QPlogHERG>
    -5.673

> <r_qp_QPPCaco>
   216.443

> <r_qp_QPlogBB>
    -1.491

> <r_qp_QPPMDCK>
    94.610

> <r_qp_QPlogKp>
    -3.666

> <r_qp_IP(eV)>
     8.088

> <r_qp_EA(eV)>
     0.619

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.330

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    85.015

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   107.694

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000425002112723339

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,3924743
                    3D
 Structure written by MMmdl.
 52 54  0  0  1  0            999 V2000
   -3.3846   -1.5873    0.2028 C   0  0  0  0  0  0
   -2.3083   -0.6944    0.1559 C   0  0  0  0  0  0
   -0.9616   -1.1289   -0.0041 C   0  0  0  0  0  0
   -0.7093   -2.5078   -0.1114 C   0  0  0  0  0  0
   -1.7798   -3.3989   -0.0674 C   0  0  0  0  0  0
   -3.0869   -2.9451    0.0856 C   0  0  0  0  0  0
   -0.1399    0.0547   -0.0034 C   0  0  0  0  0  0
   -0.9817    1.1633    0.1440 C   0  0  0  0  0  0
   -2.2704    0.6793    0.2509 N   0  0  0  0  0  0
   -0.6367    2.5659    0.2597 C   0  0  0  0  0  0
   -1.6591    3.4225    0.0623 N   0  0  0  0  0  0
    0.5176    2.9243    0.4975 O   0  0  0  0  0  0
   -1.5778    4.8831    0.1303 C   0  0  0  0  0  0
   -2.7359    5.5870   -0.6178 C   0  0  0  0  0  0
   -2.6874    7.1253   -0.5323 C   0  0  0  0  0  0
   -2.5471    7.6238    0.9149 C   0  0  0  0  0  0
   -1.3220    6.9997    1.6019 C   0  0  0  0  0  0
   -1.3429    5.4590    1.5524 C   0  0  0  0  0  0
   -4.4034   -1.2504    0.3263 H   0  0  0  0  0  0
    0.2991   -2.8783   -0.2220 H   0  0  0  0  0  0
   -1.5926   -4.4597   -0.1503 H   0  0  0  0  0  0
   -3.8919   -3.6649    0.1178 H   0  0  0  0  0  0
   -3.0594    1.2942    0.3863 H   0  0  0  0  0  0
   -2.5835    3.0406   -0.0706 H   0  0  0  0  0  0
   -0.6874    5.1645   -0.4383 H   0  0  0  0  0  0
   -2.7454    5.2855   -1.6665 H   0  0  0  0  0  0
   -3.6834    5.2609   -0.1858 H   0  0  0  0  0  0
   -1.8482    7.4941   -1.1243 H   0  0  0  0  0  0
   -3.5848    7.5496   -0.9842 H   0  0  0  0  0  0
   -2.4661    8.7114    0.9268 H   0  0  0  0  0  0
   -3.4491    7.3782    1.4776 H   0  0  0  0  0  0
   -0.4137    7.3636    1.1188 H   0  0  0  0  0  0
   -1.2675    7.3354    2.6383 H   0  0  0  0  0  0
   -2.1443    5.1142    2.2076 H   0  0  0  0  0  0
   -0.4094    5.0787    1.9693 H   0  0  0  0  0  0
    1.4016   -0.2245    2.3616 C   0  0  0  0  0  0
    2.0352   -0.1397    0.9644 C   0  0  0  0  0  0
    3.2625   -0.2282    0.8963 O   0  0  0  0  0  0
    1.2477    0.0322   -0.1376 N   0  0  0  0  0  0
    1.8390    0.0989   -1.4991 C   0  0  0  0  0  0
    2.1282   -1.2981   -2.0842 C   0  0  0  0  0  0
    1.0614    0.9697   -2.5125 C   0  0  0  0  0  0
    0.7590   -1.1014    2.4416 H   0  0  0  0  0  0
    0.8083    0.6657    2.5719 H   0  0  0  0  0  0
    2.1707   -0.3019    3.1307 H   0  0  0  0  0  0
    2.8054    0.5968   -1.4005 H   0  0  0  0  0  0
    2.5710   -1.2169   -3.0773 H   0  0  0  0  0  0
    1.2161   -1.8829   -2.2012 H   0  0  0  0  0  0
    2.8357   -1.8548   -1.4694 H   0  0  0  0  0  0
    1.5541    0.9615   -3.4851 H   0  0  0  0  0  0
    1.0202    2.0116   -2.1953 H   0  0  0  0  0  0
    0.0483    0.6029   -2.6799 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  2  0  0  0
 37 39  1  0  0  0
 39 40  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 46  1  0  0  0
 41 47  1  0  0  0
 41 48  1  0  0  0
 41 49  1  0  0  0
 42 50  1  0  0  0
 42 51  1  0  0  0
 42 52  1  0  0  0
M  END
> <s_m_entry_id>
7588

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34079.9448629805

> <r_psp_Prime_Solv_GB>
-5200.35956420576

> <r_psp_Prime_Coulomb>
-26482.7293074055

> <r_psp_Prime_vdW>
-4012.1290755697

> <r_psp_Prime_Covalent>
4439.0437777325

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.41519104343

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.102968501011

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.924476325341

> <r_psp_Prime_Bond_SGB>
49978.0762170397

> <r_psp_Prime_Angle_Covalent>
2230.91958003319

> <r_psp_Prime_Angle_SGB>
-21660.4276036409

> <r_psp_Prime_Torsion_Covalent>
1739.19972137396

> <r_psp_Prime_NB14_LJ>
4245.66464330293

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25553.3734405558

> <r_psp_Prime_NB14_SGB>
-15625.4191590676

> <r_psp_Prime_NBShort_LJ>
-7842.53682547863

> <r_psp_Prime_NBShort_Lipo>
-2177.41519104343

> <r_psp_Prime_NBShort_Elec>
-53052.6718787126

> <r_psp_Prime_NBShort_SGB>
18025.2175615896

> <r_psp_Prime_NBLong_LJ>
-415.256893394002

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.56913075132

> <r_psp_Prime_NBLong_SGB>
-1173.45259630607

> <r_psp_Prime_Self_SGB>
-34744.3539838206

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
512

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oQyg9TylbQ0gzXSlbQ0hdKFtDSDNdKVtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
43.737604

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,3924743-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1880

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-7.00525563408079

> <r_i_glide_ligand_efficiency>
-0.280210225363232

> <r_i_glide_ligand_efficiency_sa>
-0.819339668511597

> <r_i_glide_ligand_efficiency_ln>
-1.66045551584814

> <r_i_glide_gscore>
-7.00525563408079

> <r_i_glide_evdw>
-22.207935333252

> <r_i_glide_ecoul>
1.02648019790649

> <r_i_glide_energy>
-21.1814551353455

> <r_i_glide_einternal>
3.5082311630249

> <r_i_glide_emodel>
-27.0287649323872

> <i_i_glide_confnum>
2

> <i_i_glide_posenum>
239

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
3924743

> <s_rge_R1_s_m_title>
3924743

> <s_rge_R1_s_m_entry_id>
17557

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.816

> <s_rge_R1_s_m_smiles>
CC(C)N([*])C(=O)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
671

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
816

> <r_rge_R1_r_sd_MW>
101.1469

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
29.1

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.1001

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(=O)NC(C)C

> <i_rge_R1_i_sd_canvasUID>
757

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(=O)NC(C)C

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
e6fc5978aa8c3c7a4edd7b69ff2dc4011203ac87ef004fd080416d6a

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
8.04906222451245

> <r_psp_MMGBSA_dG_Bind_Coulomb>
3.28354844733622

> <r_psp_MMGBSA_dG_Bind_Covalent>
16.1338595223506

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00536341782958516

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.6392367867857

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
13.4179089730378

> <r_psp_MMGBSA_dG_Bind_vdW>
-1.14165451350573

> <r_psp_Lig_Strain_Energy>
30.3238046651345

> <r_psp_Lig_Strain_Coulomb>
0.969414907047948

> <r_psp_Lig_Strain_Covalent>
16.1340603904653

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.210573422567132

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.788454543122683

> <r_psp_Lig_Strain_vdW>
12.2213014019315

> <r_psp_Ligand_Energy>
7.25711552883072

> <r_psp_Ligand_Coulomb>
-27.0970419098291

> <r_psp_Ligand_Covalent>
32.5033923887373

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-3.25132191916638

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-7.22569281620331

> <r_psp_Ligand_vdW>
12.3277797852922

> <r_psp_Complex_Energy>
-34079.9448629805

> <r_psp_Complex_Coulomb>
-26482.7293074055

> <r_psp_Complex_Covalent>
4439.0437777325

> <r_psp_Complex_Hbond>
-550.102968501011

> <r_psp_Complex_Lipo>
-2177.41519104343

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5200.35956420576

> <r_psp_Complex_vdW>
-4012.1290755697

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-22.2747424405679

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
2.31413354024698

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00536341782935779

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.8498102093477

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
12.6294544299171

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-13.3629559154419

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
0.321962488980498

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
0.482943733470747

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
1.90786895813979

> <r_i_glide_lipo>
-3.97860135480536

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.72039452191045

> <r_i_glide_erotb>
0.650164979611641

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2395

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   341.452

> <r_qp_dipole>
    11.326

> <r_qp_SASA>
   643.227

> <r_qp_FOSA>
   427.915

> <r_qp_FISA>
    71.418

> <r_qp_PISA>
   143.893

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1152.056

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.1113497

> <r_qp_ACxDN^.5/SA>
   0.0120924

> <r_qp_glob>
   0.8262598

> <r_qp_QPpolrz>
    38.757

> <r_qp_QPlogPC16>
    10.887

> <r_qp_QPlogPoct>
    19.707

> <r_qp_QPlogPw>
    10.196

> <r_qp_QPlogPo/w>
     3.743

> <r_qp_QPlogS>
    -5.281

> <r_qp_CIQPlogS>
    -4.430

> <r_qp_QPlogHERG>
    -5.030

> <r_qp_QPPCaco>
  2082.756

> <r_qp_QPlogBB>
    -0.375

> <r_qp_QPPMDCK>
  1093.353

> <r_qp_QPlogKp>
    -1.945

> <r_qp_IP(eV)>
     8.741

> <r_qp_EA(eV)>
     0.763

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.476

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    74.381

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0203055214721734

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,3924743
                    3D
 Structure written by MMmdl.
 52 54  0  0  1  0            999 V2000
   -2.2708    4.2003   -1.5005 C   0  0  0  0  0  0
   -1.4728    3.3939   -0.6816 C   0  0  0  0  0  0
   -1.2653    2.0091   -0.9363 C   0  0  0  0  0  0
   -1.8901    1.4359   -2.0576 C   0  0  0  0  0  0
   -2.6865    2.2350   -2.8761 C   0  0  0  0  0  0
   -2.8706    3.5869   -2.6003 C   0  0  0  0  0  0
   -0.3959    1.4958    0.0931 C   0  0  0  0  0  0
   -0.1138    2.5710    0.9454 C   0  0  0  0  0  0
   -0.7533    3.6888    0.4509 N   0  0  0  0  0  0
    0.7716    2.6138    2.0900 C   0  0  0  0  0  0
    0.5138    3.6042    2.9684 N   0  0  0  0  0  0
    1.6766    1.7908    2.2352 O   0  0  0  0  0  0
    1.2683    3.8819    4.1921 C   0  0  0  0  0  0
    2.6991    4.4394    3.9643 C   0  0  0  0  0  0
    3.4474    4.7784    5.2688 C   0  0  0  0  0  0
    2.6153    5.6679    6.2066 C   0  0  0  0  0  0
    1.2494    5.0315    6.5093 C   0  0  0  0  0  0
    0.4614    4.7051    5.2253 C   0  0  0  0  0  0
   -2.4205    5.2510   -1.2993 H   0  0  0  0  0  0
   -1.7557    0.3892   -2.2884 H   0  0  0  0  0  0
   -3.1681    1.7989   -3.7391 H   0  0  0  0  0  0
   -3.4942    4.1760   -3.2566 H   0  0  0  0  0  0
   -0.6686    4.5916    0.8949 H   0  0  0  0  0  0
   -0.2174    4.2629    2.7448 H   0  0  0  0  0  0
    1.4172    2.9162    4.6828 H   0  0  0  0  0  0
    3.2969    3.7330    3.3867 H   0  0  0  0  0  0
    2.6296    5.3528    3.3711 H   0  0  0  0  0  0
    3.7069    3.8531    5.7857 H   0  0  0  0  0  0
    4.3934    5.2691    5.0360 H   0  0  0  0  0  0
    3.1594    5.8402    7.1361 H   0  0  0  0  0  0
    2.4710    6.6486    5.7505 H   0  0  0  0  0  0
    1.3971    4.1161    7.0847 H   0  0  0  0  0  0
    0.6632    5.6962    7.1450 H   0  0  0  0  0  0
    0.1643    5.6507    4.7685 H   0  0  0  0  0  0
   -0.4576    4.1801    5.4910 H   0  0  0  0  0  0
    0.0723    0.0470    0.1872 C   0  0  0  0  0  0
    1.1929   -0.3005   -0.8024 C   0  0  0  0  0  0
    1.0871   -1.2968   -1.5188 O   0  0  0  0  0  0
    2.2620    0.5178   -0.8217 N   0  0  0  0  0  0
    3.4414    0.3761   -1.6772 C   0  0  0  0  0  0
    4.5823    1.2721   -1.1686 C   0  0  0  0  0  0
    3.1357    0.6380   -3.1663 C   0  0  0  0  0  0
    0.4237   -0.2042    1.1876 H   0  0  0  0  0  0
   -0.7724   -0.6215    0.0133 H   0  0  0  0  0  0
    2.2808    1.2872   -0.1676 H   0  0  0  0  0  0
    3.7917   -0.6547   -1.5856 H   0  0  0  0  0  0
    5.4588    1.1868   -1.8120 H   0  0  0  0  0  0
    4.8970    0.9901   -0.1630 H   0  0  0  0  0  0
    4.2963    2.3249   -1.1686 H   0  0  0  0  0  0
    4.0462    0.5781   -3.7637 H   0  0  0  0  0  0
    2.7222    1.6353   -3.3224 H   0  0  0  0  0  0
    2.4451   -0.0997   -3.5759 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  2  0  0  0
 37 39  1  0  0  0
 39 40  1  0  0  0
 39 45  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 46  1  0  0  0
 41 47  1  0  0  0
 41 48  1  0  0  0
 41 49  1  0  0  0
 42 50  1  0  0  0
 42 51  1  0  0  0
 42 52  1  0  0  0
M  END
> <s_m_entry_id>
7400

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34159.6310987208

> <r_psp_Prime_Solv_GB>
-5191.78398990649

> <r_psp_Prime_Coulomb>
-26509.8653618801

> <r_psp_Prime_vdW>
-4053.88699750261

> <r_psp_Prime_Covalent>
4420.2163976034

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.49245194506

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.566161102399

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.140103095719

> <r_psp_Prime_Bond_SGB>
49980.1286048512

> <r_psp_Prime_Angle_Covalent>
2225.29841891753

> <r_psp_Prime_Angle_SGB>
-21667.9442923735

> <r_psp_Prime_Torsion_Covalent>
1727.77787559016

> <r_psp_Prime_NB14_LJ>
4241.23513367598

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25521.0771495254

> <r_psp_Prime_NB14_SGB>
-15609.4599080019

> <r_psp_Prime_NBShort_LJ>
-7880.2743305556

> <r_psp_Prime_NBShort_Lipo>
-2177.49245194506

> <r_psp_Prime_NBShort_Elec>
-53046.1096058239

> <r_psp_Prime_NBShort_SGB>
18014.297653003

> <r_psp_Prime_NBLong_LJ>
-414.847800622986

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1015.16709441838

> <r_psp_Prime_NBLong_SGB>
-1166.09931579316

> <r_psp_Prime_Self_SGB>
-34742.7067315921

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
324

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdQyg9TylbTkhdW0NIXShbQ0gzXSlbQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF0zW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTM=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
30.165833

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,3924743-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1879

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-8.03720661575524

> <r_i_glide_ligand_efficiency>
-0.321488264630209

> <r_i_glide_ligand_efficiency_sa>
-0.940037387397383

> <r_i_glide_ligand_efficiency_ln>
-1.90505882358041

> <r_i_glide_gscore>
-8.03720661575524

> <r_i_glide_evdw>
-41.0255737304688

> <r_i_glide_ecoul>
-2.53247117996216

> <r_i_glide_energy>
-43.5580449104309

> <r_i_glide_einternal>
3.2888765335083

> <r_i_glide_emodel>
-63.6090608057299

> <i_i_glide_confnum>
76

> <i_i_glide_posenum>
127

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
3924743

> <s_rge_R1_s_m_title>
3924743

> <s_rge_R1_s_m_entry_id>
17556

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.816

> <s_rge_R1_s_m_smiles>
[*]CC(=O)NC(C)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
671

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
816

> <r_rge_R1_r_sd_MW>
101.1469

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
29.1

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.1001

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(=O)NC(C)C

> <i_rge_R1_i_sd_canvasUID>
757

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(=O)NC(C)C

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
772074afa8892fb7db32ba57426d71e0a5eeb7966032dc48e58de071

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-43.0340781400155

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-11.0096146129727

> <r_psp_MMGBSA_dG_Bind_Covalent>
7.45954300177527

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.468556019217999

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.090492969272

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.8871733648984

> <r_psp_MMGBSA_dG_Bind_vdW>
-42.8121309051426

> <r_psp_Lig_Strain_Energy>
12.3380664070472

> <r_psp_Lig_Strain_Coulomb>
0.990401208286976

> <r_psp_Lig_Strain_Covalent>
7.45974386988746

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.260688698659311

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.33310612013824

> <r_psp_Lig_Strain_vdW>
4.48171614767027

> <r_psp_Ligand_Energy>
-21.3459798470076

> <r_psp_Ligand_Coulomb>
-39.9399333241492

> <r_psp_Ligand_Covalent>
22.3503287802195

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.87732663830976

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-14.1193829087944

> <r_psp_Ligand_vdW>
12.2403342440263

> <r_psp_Complex_Energy>
-34159.6310987208

> <r_psp_Complex_Coulomb>
-26509.8653618801

> <r_psp_Complex_Covalent>
4420.2163976034

> <r_psp_Complex_Hbond>
-550.566161102399

> <r_psp_Complex_Lipo>
-2177.49245194506

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5191.78398990649

> <r_psp_Complex_vdW>
-4053.88699750261

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-55.3721445470073

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-12.0000158213006

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.468556019217772

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.8298042706074

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
29.2202794850382

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-47.2938470528175

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.72136312560062

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.58204468840093

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.200366146439

> <r_i_glide_lipo>
-4.6363303598105

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.90686435874397

> <r_i_glide_erotb>
0.975247469417461

> <r_i_glide_esite>
-0.0381100031004587

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1812

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
1

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   341.452

> <r_qp_dipole>
    11.013

> <r_qp_SASA>
   671.828

> <r_qp_FOSA>
   434.774

> <r_qp_FISA>
    74.694

> <r_qp_PISA>
   162.360

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1189.784

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.1019386

> <r_qp_ACxDN^.5/SA>
   0.0128906

> <r_qp_glob>
   0.8082623

> <r_qp_QPpolrz>
    39.801

> <r_qp_QPlogPC16>
    11.633

> <r_qp_QPlogPoct>
    21.080

> <r_qp_QPlogPw>
    13.223

> <r_qp_QPlogPo/w>
     3.342

> <r_qp_QPlogS>
    -4.679

> <r_qp_CIQPlogS>
    -3.879

> <r_qp_QPlogHERG>
    -4.034

> <r_qp_QPPCaco>
  1164.506

> <r_qp_QPlogBB>
    -0.500

> <r_qp_QPPMDCK>
  1012.019

> <r_qp_QPlogKp>
    -1.844

> <r_qp_IP(eV)>
     8.549

> <r_qp_EA(eV)>
     0.594

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.205

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
    27.819

> <r_qp_PSA>
    84.981

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.102300029849508

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,4326338
                    3D
 Structure written by MMmdl.
 45 48  0  0  1  0            999 V2000
   -3.3068    1.7090    0.2783 C   0  0  0  0  0  0
   -2.2489    0.7998    0.1682 C   0  0  0  0  0  0
   -0.8875    1.2110    0.1033 C   0  0  0  0  0  0
   -0.6030    2.5870    0.1635 C   0  0  0  0  0  0
   -1.6535    3.4959    0.2751 C   0  0  0  0  0  0
   -2.9751    3.0628    0.3298 C   0  0  0  0  0  0
   -0.0827    0.0208   -0.0137 C   0  0  0  0  0  0
   -0.9594   -1.0725    0.0115 C   0  0  0  0  0  0
   -2.2435   -0.5733    0.0977 N   0  0  0  0  0  0
   -0.6692   -2.4857   -0.1359 C   0  0  0  0  0  0
   -1.6416   -3.3135    0.2982 N   0  0  0  0  0  0
    0.3979   -2.8789   -0.6094 O   0  0  0  0  0  0
   -1.6086   -4.7766    0.2481 C   0  0  0  0  0  0
   -2.6065   -5.4361    1.2310 C   0  0  0  0  0  0
   -2.6115   -6.9765    1.1721 C   0  0  0  0  0  0
   -2.7740   -7.5050   -0.2622 C   0  0  0  0  0  0
   -1.6970   -6.9262   -1.1934 C   0  0  0  0  0  0
   -1.6790   -5.3850   -1.1785 C   0  0  0  0  0  0
   -4.3366    1.3865    0.3232 H   0  0  0  0  0  0
    0.4160    2.9426    0.1227 H   0  0  0  0  0  0
   -1.4389    4.5537    0.3195 H   0  0  0  0  0  0
   -3.7646    3.7952    0.4154 H   0  0  0  0  0  0
   -3.0507   -1.1797    0.1018 H   0  0  0  0  0  0
   -2.5069   -2.9052    0.6189 H   0  0  0  0  0  0
   -0.6271   -5.0700    0.6300 H   0  0  0  0  0  0
   -2.3962   -5.1165    2.2529 H   0  0  0  0  0  0
   -3.6145   -5.0919    0.9929 H   0  0  0  0  0  0
   -1.6798   -7.3567    1.5941 H   0  0  0  0  0  0
   -3.4103   -7.3678    1.8034 H   0  0  0  0  0  0
   -2.7216   -8.5944   -0.2650 H   0  0  0  0  0  0
   -3.7641   -7.2453   -0.6402 H   0  0  0  0  0  0
   -0.7180   -7.3009   -0.8903 H   0  0  0  0  0  0
   -1.8552   -7.2847   -2.2114 H   0  0  0  0  0  0
   -2.5906   -5.0343   -1.6654 H   0  0  0  0  0  0
   -0.8432   -5.0349   -1.7858 H   0  0  0  0  0  0
    1.4408    2.1503   -3.0760 N   0  0  0  0  0  0
    1.7758    1.4859   -2.1900 C   0  0  0  0  0  0
    2.1964    0.6509   -1.0743 C   0  0  0  0  0  0
    1.3779   -0.0011   -0.1216 C   0  0  0  0  0  0
    2.2251   -0.6943    0.7373 C   0  0  0  0  0  0
    3.5167   -0.4854    0.3417 N   0  0  0  0  0  0
    3.5117    0.3313   -0.7555 C   0  0  0  0  0  0
    4.3379   -0.8721    0.7847 H   0  0  0  0  0  0
    2.0143   -1.3192    1.5926 H   0  0  0  0  0  0
    4.4446    0.6123   -1.2220 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  3  0  0  0
 37 38  1  0  0  0
 38 42  2  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 40 41  1  0  0  0
 40 44  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 42 45  1  0  0  0
M  END
> <s_m_entry_id>
7365

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34109.0782980409

> <r_psp_Prime_Solv_GB>
-5187.17886326398

> <r_psp_Prime_Coulomb>
-26462.9324268497

> <r_psp_Prime_vdW>
-4064.50318751271

> <r_psp_Prime_Covalent>
4422.37437617454

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2170.04635244279

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.53931015861

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.540416959175

> <r_psp_Prime_Bond_SGB>
49971.4244946822

> <r_psp_Prime_Angle_Covalent>
2224.89339774339

> <r_psp_Prime_Angle_SGB>
-21647.8624390064

> <r_psp_Prime_Torsion_Covalent>
1729.94056147197

> <r_psp_Prime_NB14_LJ>
4237.21467620572

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25573.956412882

> <r_psp_Prime_NB14_SGB>
-15628.6916983786

> <r_psp_Prime_NBShort_LJ>
-7886.70614985473

> <r_psp_Prime_NBShort_Lipo>
-2170.04635244279

> <r_psp_Prime_NBShort_Elec>
-53055.1890725097

> <r_psp_Prime_NBShort_SGB>
18023.7453149519

> <r_psp_Prime_NBLong_LJ>
-415.011713863702

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.30023277794

> <r_psp_Prime_NBLong_SGB>
-1162.54488371255

> <r_psp_Prime_Self_SGB>
-34743.2496518005

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
289

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKGMzQyNOKVtjSF1bbkhdW2NIXTMpYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
37.073507

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,4326338-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
262

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-9.71770869784981

> <r_i_glide_ligand_efficiency>
-0.388708347913992

> <r_i_glide_ligand_efficiency_sa>
-1.13659010307242

> <r_i_glide_ligand_efficiency_ln>
-2.30338817762037

> <r_i_glide_gscore>
-9.71770869784981

> <r_i_glide_evdw>
-45.5247955322266

> <r_i_glide_ecoul>
-1.62254810333252

> <r_i_glide_energy>
-47.1473436355591

> <r_i_glide_einternal>
1.94639706611633

> <r_i_glide_emodel>
-73.3879797523129

> <i_i_glide_confnum>
13

> <i_i_glide_posenum>
212

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
4326338

> <s_rge_R1_s_m_title>
4326338

> <s_rge_R1_s_m_entry_id>
16169

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.139

> <s_rge_R1_s_m_smiles>
[*]c1c(C#N)c[nH]c1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
76

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
139

> <r_rge_R1_r_sd_MW>
92.0987

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
39.58

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.1497

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
N#Cc1cc[nH]c1

> <i_rge_R1_i_sd_canvasUID>
85

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
N#Cc1cc[nH]c1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
099ff95da2fb1b5ee0dfa79fde119af9c2e5cbb813ddfbd535175e00

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-38.5149366848054

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.25471781182205

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.62535524084433

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.441705075428672

> <r_psp_MMGBSA_dG_Bind_Lipo>
-18.4706276844558

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
33.1890437222464

> <r_psp_MMGBSA_dG_Bind_vdW>
-50.1622850760891

> <r_psp_Lig_Strain_Energy>
5.34559915025304

> <r_psp_Lig_Strain_Coulomb>
0.258664065362623

> <r_psp_Lig_Strain_Covalent>
3.6255561089564

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.138702118108714

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.347475840574589

> <r_psp_Lig_Strain_vdW>
1.67015269839985

> <r_psp_Ligand_Energy>
24.6876793777511

> <r_psp_Ligand_Coulomb>
2.23810490509045

> <r_psp_Ligand_Covalent>
28.3424951122818

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.05109242085535

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-13.8161266236363

> <r_psp_Ligand_vdW>
8.97429840487051

> <r_psp_Complex_Energy>
-34109.0782980409

> <r_psp_Complex_Coulomb>
-26462.9324268497

> <r_psp_Complex_Covalent>
4422.37437617454

> <r_psp_Complex_Hbond>
-550.53931015861

> <r_psp_Complex_Lipo>
-2170.04635244279

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.17886326398

> <r_psp_Complex_vdW>
-4064.50318751271

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-43.8605358350105

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.51338187722649

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.441705075428445

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-18.6093298025594

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
33.5365195628228

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-51.8324377744939

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.54059746739222

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.31089620108833

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.12919419381315

> <r_i_glide_lipo>
-4.88602764431191

> <r_i_glide_hbond>
-0.203757169269517

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.79014065310412

> <r_i_glide_erotb>
0.68183876094695

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
24

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   332.404

> <r_qp_dipole>
     9.443

> <r_qp_SASA>
   637.353

> <r_qp_FOSA>
   237.653

> <r_qp_FISA>
   139.622

> <r_qp_PISA>
   260.078

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1100.969

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0809958

> <r_qp_ACxDN^.5/SA>
   0.0122291

> <r_qp_glob>
   0.8090368

> <r_qp_QPpolrz>
    38.464

> <r_qp_QPlogPC16>
    11.919

> <r_qp_QPlogPoct>
    20.582

> <r_qp_QPlogPw>
    12.136

> <r_qp_QPlogPo/w>
     3.267

> <r_qp_QPlogS>
    -6.468

> <r_qp_CIQPlogS>
    -5.812

> <r_qp_QPlogHERG>
    -5.862

> <r_qp_QPPCaco>
   469.745

> <r_qp_QPlogBB>
    -1.039

> <r_qp_QPPMDCK>
   218.611

> <r_qp_QPlogKp>
    -2.889

> <r_qp_IP(eV)>
     8.228

> <r_qp_EA(eV)>
     0.410

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.459

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
    93.898

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    87.559

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000146243662038348

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,4326338
                    3D
 Structure written by MMmdl.
 45 48  0  0  1  0            999 V2000
   -3.2509   -1.7195    0.2354 C   0  0  0  0  0  0
   -2.2050   -0.7938    0.1503 C   0  0  0  0  0  0
   -0.8412   -1.1927    0.0568 C   0  0  0  0  0  0
   -0.5374   -2.5649    0.0472 C   0  0  0  0  0  0
   -1.5783   -3.4879    0.1322 C   0  0  0  0  0  0
   -2.9036   -3.0708    0.2246 C   0  0  0  0  0  0
   -0.0714    0.0179   -0.0054 C   0  0  0  0  0  0
   -0.9415    1.1117    0.0389 C   0  0  0  0  0  0
   -2.2167    0.5858    0.1268 N   0  0  0  0  0  0
   -0.6616    2.5298   -0.0771 C   0  0  0  0  0  0
   -1.6625    3.3428    0.3177 N   0  0  0  0  0  0
    0.4234    2.9382   -0.4931 O   0  0  0  0  0  0
   -1.6367    4.8069    0.2878 C   0  0  0  0  0  0
   -1.6465    5.4342   -1.1322 C   0  0  0  0  0  0
   -1.6692    6.9757   -1.1273 C   0  0  0  0  0  0
   -2.7834    7.5410   -0.2321 C   0  0  0  0  0  0
   -2.6794    6.9907    1.1995 C   0  0  0  0  0  0
   -2.6801    5.4497    1.2333 C   0  0  0  0  0  0
   -4.2839   -1.4116    0.3049 H   0  0  0  0  0  0
    0.4857   -2.9046   -0.0218 H   0  0  0  0  0  0
   -1.3540   -4.5446    0.1270 H   0  0  0  0  0  0
   -3.6842   -3.8149    0.2888 H   0  0  0  0  0  0
   -3.0336    1.1783    0.1550 H   0  0  0  0  0  0
   -2.5400    2.9250    0.5888 H   0  0  0  0  0  0
   -0.6753    5.0993    0.7184 H   0  0  0  0  0  0
   -0.7830    5.0955   -1.7061 H   0  0  0  0  0  0
   -2.5338    5.0872   -1.6639 H   0  0  0  0  0  0
   -0.7043    7.3485   -0.7801 H   0  0  0  0  0  0
   -1.7876    7.3474   -2.1459 H   0  0  0  0  0  0
   -2.7310    8.6303   -0.2165 H   0  0  0  0  0  0
   -3.7573    7.2875   -0.6535 H   0  0  0  0  0  0
   -1.7634    7.3610    1.6628 H   0  0  0  0  0  0
   -3.5008    7.3749    1.8053 H   0  0  0  0  0  0
   -3.6758    5.1108    0.9424 H   0  0  0  0  0  0
   -2.5186    5.1123    2.2583 H   0  0  0  0  0  0
    5.6782    1.3179    1.4091 N   0  0  0  0  0  0
    4.7061    0.9394    0.9083 C   0  0  0  0  0  0
    3.4856    0.4642    0.2798 C   0  0  0  0  0  0
    3.3755   -0.2616   -0.9136 C   0  0  0  0  0  0
    2.0322   -0.5086   -1.1508 C   0  0  0  0  0  0
    1.2986    0.0492   -0.1321 N   0  0  0  0  0  0
    2.1858    0.6369    0.7399 C   0  0  0  0  0  0
    4.1953   -0.5751   -1.5437 H   0  0  0  0  0  0
    1.5377   -1.0295   -1.9578 H   0  0  0  0  0  0
    1.8162    1.1392    1.6223 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  3  0  0  0
 37 38  1  0  0  0
 38 42  2  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 39 43  1  0  0  0
 40 41  1  0  0  0
 40 44  1  0  0  0
 41 42  1  0  0  0
 42 45  1  0  0  0
M  END
> <s_m_entry_id>
7663

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34129.3510376468

> <r_psp_Prime_Solv_GB>
-5189.06258034327

> <r_psp_Prime_Coulomb>
-26477.8560846721

> <r_psp_Prime_vdW>
-4064.26133153709

> <r_psp_Prime_Covalent>
4417.38596007035

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2169.20667346951

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.097793707683

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.586992508623

> <r_psp_Prime_Bond_SGB>
49985.4864638118

> <r_psp_Prime_Angle_Covalent>
2223.72049800182

> <r_psp_Prime_Angle_SGB>
-21658.9931302757

> <r_psp_Prime_Torsion_Covalent>
1726.07846955991

> <r_psp_Prime_NB14_LJ>
4236.25880803454

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25578.3376550428

> <r_psp_Prime_NB14_SGB>
-15631.2771193255

> <r_psp_Prime_NBShort_LJ>
-7885.06013070327

> <r_psp_Prime_NBShort_Lipo>
-2169.20667346951

> <r_psp_Prime_NBShort_Elec>
-53073.429557866

> <r_psp_Prime_NBShort_SGB>
18028.6116913776

> <r_psp_Prime_NBLong_LJ>
-415.460008868364

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.23581815107

> <r_psp_Prime_NBLong_SGB>
-1162.35944171314

> <r_psp_Prime_Self_SGB>
-34750.5310442183

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
587

> <i_lp_mmshare_version>
53156

> <s_epik_input>
TiNDYzFbY0hdW2NIXW4oW2NIXTEpLWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
31.347998

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,4326338-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
264

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.74168627333244

> <r_i_glide_ligand_efficiency>
-0.349667450933298

> <r_i_glide_ligand_efficiency_sa>
-1.02243382790761

> <r_i_glide_ligand_efficiency_ln>
-2.07204161397795

> <r_i_glide_gscore>
-8.74168627333244

> <r_i_glide_evdw>
-47.9448471069336

> <r_i_glide_ecoul>
-1.14081025123596

> <r_i_glide_energy>
-49.0856573581696

> <r_i_glide_einternal>
3.81778407096863

> <r_i_glide_emodel>
-70.6899938764752

> <i_i_glide_confnum>
9

> <i_i_glide_posenum>
316

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
4326338

> <s_rge_R1_s_m_title>
4326338

> <s_rge_R1_s_m_entry_id>
16171

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.139

> <s_rge_R1_s_m_smiles>
[*]n(c1)ccc1C#N

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
76

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
139

> <r_rge_R1_r_sd_MW>
92.0987

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
39.58

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.1497

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
N#Cc1cc[nH]c1

> <i_rge_R1_i_sd_canvasUID>
85

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
N#Cc1cc[nH]c1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
2c27e23552dd8d047c50cf4a0ab1b00e567cf262b8ad1e0d41cb41d9

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-41.3568891940595

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.0605125285656

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.84353398168241

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.000188624502243329

> <r_psp_MMGBSA_dG_Bind_Lipo>
-17.8585109686305

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
30.3692163832056

> <r_psp_MMGBSA_dG_Bind_vdW>
-50.650427437165

> <r_psp_Lig_Strain_Energy>
3.28153862219736

> <r_psp_Lig_Strain_Coulomb>
-0.461805620188933

> <r_psp_Lig_Strain_Covalent>
2.84373484979475

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.00158887688307063

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.283676494883309

> <r_psp_Lig_Strain_vdW>
0.614344020825126

> <r_psp_Ligand_Energy>
7.25689228102752

> <r_psp_Ligand_Coulomb>
-12.8797582005088

> <r_psp_Ligand_Covalent>
24.1359002672592

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-0.823530163401255

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.8800163638829

> <r_psp_Ligand_vdW>
9.70429674156123

> <r_psp_Complex_Energy>
-34129.3510376468

> <r_psp_Complex_Coulomb>
-26477.8560846721

> <r_psp_Complex_Covalent>
4417.38596007035

> <r_psp_Complex_Hbond>
-550.097793707683

> <r_psp_Complex_Lipo>
-2169.20667346951

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.06258034327

> <r_psp_Complex_vdW>
-4064.26133153709

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-44.6384278162077

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.59870690841854

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.000188624502015955

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-17.8600998455086

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
30.0855398883241

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-51.2647714579944

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.65427556776238

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.48141335164357

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.80282210495055

> <r_i_glide_lipo>
-4.00938621435191

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.8457749268954

> <r_i_glide_erotb>
0.68183876094695

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
639

> <i_qp_#stars>
3

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   332.404

> <r_qp_dipole>
    14.982

> <r_qp_SASA>
   649.459

> <r_qp_FOSA>
   237.550

> <r_qp_FISA>
   118.560

> <r_qp_PISA>
   293.349

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1116.388

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.2010475

> <r_qp_ACxDN^.5/SA>
   0.0087101

> <r_qp_glob>
   0.8013519

> <r_qp_QPpolrz>
    39.399

> <r_qp_QPlogPC16>
    11.931

> <r_qp_QPlogPoct>
    20.754

> <r_qp_QPlogPw>
    10.291

> <r_qp_QPlogPo/w>
     3.940

> <r_qp_QPlogS>
    -7.009

> <r_qp_CIQPlogS>
    -6.092

> <r_qp_QPlogHERG>
    -6.145

> <r_qp_QPPCaco>
   744.032

> <r_qp_QPlogBB>
    -0.848

> <r_qp_QPPMDCK>
   359.381

> <r_qp_QPlogKp>
    -2.383

> <r_qp_IP(eV)>
     8.781

> <r_qp_EA(eV)>
     1.147

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.670

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    75.545

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000134708470922242

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,4326338
                    3D
 Structure written by MMmdl.
 45 48  0  0  1  0            999 V2000
   -3.2833    1.7033   -0.2655 C   0  0  0  0  0  0
   -2.2288    0.7889   -0.1648 C   0  0  0  0  0  0
   -0.8655    1.1936   -0.0988 C   0  0  0  0  0  0
   -0.5757    2.5690   -0.1481 C   0  0  0  0  0  0
   -1.6226    3.4832   -0.2502 C   0  0  0  0  0  0
   -2.9461    3.0561   -0.3062 C   0  0  0  0  0  0
   -0.0652   -0.0007    0.0074 C   0  0  0  0  0  0
   -0.9475   -1.0903   -0.0225 C   0  0  0  0  0  0
   -2.2291   -0.5846   -0.1049 N   0  0  0  0  0  0
   -0.6656   -2.5065    0.1174 C   0  0  0  0  0  0
   -1.6493   -3.3272   -0.3051 N   0  0  0  0  0  0
    0.4052   -2.9084    0.5747 O   0  0  0  0  0  0
   -1.6240   -4.7908   -0.2596 C   0  0  0  0  0  0
   -1.6691   -5.4032    1.1662 C   0  0  0  0  0  0
   -1.6984   -6.9443    1.1783 C   0  0  0  0  0  0
   -2.7943   -7.5153    0.2642 C   0  0  0  0  0  0
   -2.6553   -6.9823   -1.1707 C   0  0  0  0  0  0
   -2.6458   -5.4419   -1.2234 C   0  0  0  0  0  0
   -4.3146    1.3857   -0.3106 H   0  0  0  0  0  0
    0.4446    2.9204   -0.1069 H   0  0  0  0  0  0
   -1.4038    4.5405   -0.2858 H   0  0  0  0  0  0
   -3.7321    3.7930   -0.3834 H   0  0  0  0  0  0
   -3.0390   -1.1871   -0.1113 H   0  0  0  0  0  0
   -2.5188   -2.9137   -0.6072 H   0  0  0  0  0  0
   -0.6525   -5.0887   -0.6629 H   0  0  0  0  0  0
   -0.8179   -5.0615    1.7564 H   0  0  0  0  0  0
   -2.5672   -5.0467    1.6731 H   0  0  0  0  0  0
   -0.7271   -7.3255    0.8590 H   0  0  0  0  0  0
   -1.8424   -7.3031    2.1982 H   0  0  0  0  0  0
   -2.7466   -8.6050    0.2624 H   0  0  0  0  0  0
   -3.7766   -7.2531    0.6602 H   0  0  0  0  0  0
   -1.7325   -7.3641   -1.6103 H   0  0  0  0  0  0
   -3.4664   -7.3683   -1.7892 H   0  0  0  0  0  0
   -3.6469   -5.0949   -0.9621 H   0  0  0  0  0  0
   -2.4565   -5.1187   -2.2483 H   0  0  0  0  0  0
    1.6519    2.2205    2.9756 N   0  0  0  0  0  0
    1.9273    1.5139    2.1018 C   0  0  0  0  0  0
    2.2725    0.6260    1.0019 C   0  0  0  0  0  0
    3.5724    0.2445    0.6334 C   0  0  0  0  0  0
    3.4886   -0.6165   -0.4454 C   0  0  0  0  0  0
    2.1622   -0.7656   -0.7423 N   0  0  0  0  0  0
    1.3954   -0.0211    0.1219 C   0  0  0  0  0  0
    1.7965   -1.3428   -1.4860 H   0  0  0  0  0  0
    4.4864    0.5643    1.1130 H   0  0  0  0  0  0
    4.2436   -1.1321   -1.0203 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  3  0  0  0
 37 38  1  0  0  0
 38 42  2  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 39 44  1  0  0  0
 40 41  1  0  0  0
 40 45  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
M  END
> <s_m_entry_id>
7505

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34099.7333539476

> <r_psp_Prime_Solv_GB>
-5193.61111219814

> <r_psp_Prime_Coulomb>
-26446.2077352222

> <r_psp_Prime_vdW>
-4063.24875802291

> <r_psp_Prime_Covalent>
4421.61260989569

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2171.92367663041

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.102147782039

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
469.075649621638

> <r_psp_Prime_Bond_SGB>
49971.4238622209

> <r_psp_Prime_Angle_Covalent>
2225.3065389933

> <r_psp_Prime_Angle_SGB>
-21646.0984444893

> <r_psp_Prime_Torsion_Covalent>
1727.23042128075

> <r_psp_Prime_NB14_LJ>
4235.83619225993

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25588.5654773109

> <r_psp_Prime_NB14_SGB>
-15630.4723908492

> <r_psp_Prime_NBShort_LJ>
-7884.07950842978

> <r_psp_Prime_NBShort_Lipo>
-2171.92367663041

> <r_psp_Prime_NBShort_Elec>
-53057.4207288616

> <r_psp_Prime_NBShort_SGB>
18020.4630598177

> <r_psp_Prime_NBLong_LJ>
-415.005441853059

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1022.64751632839

> <r_psp_Prime_NBLong_SGB>
-1165.64393210353

> <r_psp_Prime_Self_SGB>
-34743.2832667948

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
429

> <i_lp_mmshare_version>
53156

> <s_epik_input>
TiNDYzFbY0hdW2NIXVtuSF1jMS1jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
37.032109

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,4326338-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
265

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.48498872256098

> <r_i_glide_ligand_efficiency>
-0.339399548902439

> <r_i_glide_ligand_efficiency_sa>
-0.992410300267362

> <r_i_glide_ligand_efficiency_ln>
-2.01119660184027

> <r_i_glide_gscore>
-8.48498872256098

> <r_i_glide_evdw>
-47.360050201416

> <r_i_glide_ecoul>
1.10809826850891

> <r_i_glide_energy>
-46.2519519329071

> <r_i_glide_einternal>
1.45435857772827

> <r_i_glide_emodel>
-69.0906029291032

> <i_i_glide_confnum>
55

> <i_i_glide_posenum>
318

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
4326338

> <s_rge_R1_s_m_title>
4326338

> <s_rge_R1_s_m_entry_id>
16172

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.139

> <s_rge_R1_s_m_smiles>
[*]c1c(C#N)cc[nH]1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
76

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
139

> <r_rge_R1_r_sd_MW>
92.0987

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
39.58

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.1497

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
N#Cc1cc[nH]c1

> <i_rge_R1_i_sd_canvasUID>
85

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
N#Cc1cc[nH]c1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
eb02e92bd691bc039f85853ac7dd542bae9ef86ceece0248092bffab

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-41.4063714747099

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-1.05073540489684

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.60783606657787

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00454269885847225

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.321296449788

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
25.2827169520033

> <r_psp_MMGBSA_dG_Bind_vdW>
-49.9203499396649

> <r_psp_Lig_Strain_Energy>
3.93767676233591

> <r_psp_Lig_Strain_Coulomb>
-7.17975824702663

> <r_psp_Lig_Strain_Covalent>
4.60803693469031

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0137671212237236

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
2.72317770381535

> <r_psp_Lig_Strain_vdW>
3.77245324963314

> <r_psp_Ligand_Energy>
36.9240582609303

> <r_psp_Ligand_Coulomb>
13.758814125681

> <r_psp_Ligand_Covalent>
26.598248007703

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.07774784314213

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.3420487875584

> <r_psp_Ligand_vdW>
9.98679275824686

> <r_psp_Complex_Energy>
-34099.7333539476

> <r_psp_Complex_Coulomb>
-26446.2077352222

> <r_psp_Complex_Covalent>
4421.61260989569

> <r_psp_Complex_Hbond>
-550.102147782039

> <r_psp_Complex_Lipo>
-2171.92367663041

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5193.61111219814

> <r_psp_Complex_vdW>
-4063.24875802291

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-45.3440482369988

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
6.12902284209122

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00454269885824488

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.3350635710067

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
22.55953924819

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-53.6928031893026

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.6562548589884

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.48438228848259

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.81455088832899

> <r_i_glide_lipo>
-4.18044329225933

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.78459642145413

> <r_i_glide_erotb>
0.68183876094695

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1102

> <i_qp_#stars>
2

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   332.404

> <r_qp_dipole>
    12.241

> <r_qp_SASA>
   641.366

> <r_qp_FOSA>
   239.829

> <r_qp_FISA>
   126.776

> <r_qp_PISA>
   274.761

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1104.695

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.1356385

> <r_qp_ACxDN^.5/SA>
   0.0108023

> <r_qp_glob>
   0.8057878

> <r_qp_QPpolrz>
    38.754

> <r_qp_QPlogPC16>
    11.969

> <r_qp_QPlogPoct>
    21.111

> <r_qp_QPlogPw>
    11.666

> <r_qp_QPlogPo/w>
     3.578

> <r_qp_QPlogS>
    -6.663

> <r_qp_CIQPlogS>
    -5.980

> <r_qp_QPlogHERG>
    -5.985

> <r_qp_QPPCaco>
   621.849

> <r_qp_QPlogBB>
    -0.919

> <r_qp_QPPMDCK>
   296.038

> <r_qp_QPlogKp>
    -2.600

> <r_qp_IP(eV)>
     8.408

> <r_qp_EA(eV)>
     0.742

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.542

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    85.762

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000181274195245351

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,4326338
                    3D
 Structure written by MMmdl.
 45 48  0  0  1  0            999 V2000
   -3.2931   -1.6973    0.1716 C   0  0  0  0  0  0
   -2.2372   -0.7833    0.0857 C   0  0  0  0  0  0
   -0.8736   -1.1886    0.0296 C   0  0  0  0  0  0
   -0.5854   -2.5650    0.0677 C   0  0  0  0  0  0
   -1.6341   -3.4787    0.1544 C   0  0  0  0  0  0
   -2.9576   -3.0506    0.2044 C   0  0  0  0  0  0
   -0.0706    0.0065   -0.0565 C   0  0  0  0  0  0
   -0.9533    1.0954   -0.0350 C   0  0  0  0  0  0
   -2.2360    0.5905    0.0329 N   0  0  0  0  0  0
   -0.6736    2.5111   -0.1749 C   0  0  0  0  0  0
   -1.6356    3.3293    0.2986 N   0  0  0  0  0  0
    0.3745    2.9145   -0.6807 O   0  0  0  0  0  0
   -1.6104    4.7932    0.2605 C   0  0  0  0  0  0
   -1.7328    5.4143   -1.1571 C   0  0  0  0  0  0
   -1.7582    6.9557   -1.1579 C   0  0  0  0  0  0
   -2.7999    7.5233   -0.1808 C   0  0  0  0  0  0
   -2.5816    6.9816    1.2411 C   0  0  0  0  0  0
   -2.5753    5.4406    1.2835 C   0  0  0  0  0  0
   -4.3245   -1.3788    0.2120 H   0  0  0  0  0  0
    0.4347   -2.9176    0.0334 H   0  0  0  0  0  0
   -1.4170   -4.5366    0.1842 H   0  0  0  0  0  0
   -3.7452   -3.7869    0.2714 H   0  0  0  0  0  0
   -3.0453    1.1940    0.0336 H   0  0  0  0  0  0
   -2.4864    2.9140    0.6479 H   0  0  0  0  0  0
   -0.6174    5.0870    0.6112 H   0  0  0  0  0  0
   -0.9167    5.0741   -1.7957 H   0  0  0  0  0  0
   -2.6587    5.0636   -1.6155 H   0  0  0  0  0  0
   -0.7697    7.3317   -0.8895 H   0  0  0  0  0  0
   -1.9570    7.3222   -2.1660 H   0  0  0  0  0  0
   -2.7495    8.6128   -0.1761 H   0  0  0  0  0  0
   -3.8034    7.2649   -0.5228 H   0  0  0  0  0  0
   -1.6336    7.3571    1.6296 H   0  0  0  0  0  0
   -3.3545    7.3670    1.9072 H   0  0  0  0  0  0
   -3.5906    5.0984    1.0757 H   0  0  0  0  0  0
   -2.3309    5.1097    2.2942 H   0  0  0  0  0  0
    5.8905    1.4874    0.8535 N   0  0  0  0  0  0
    4.8845    1.0291    0.5116 C   0  0  0  0  0  0
    3.6214    0.4537    0.0824 C   0  0  0  0  0  0
    2.3358    0.8214    0.5064 C   0  0  0  0  0  0
    1.3874    0.0328   -0.1390 C   0  0  0  0  0  0
    2.0942   -0.8154   -0.9537 N   0  0  0  0  0  0
    3.4374   -0.5739   -0.8313 C   0  0  0  0  0  0
    1.6829   -1.5130   -1.5571 H   0  0  0  0  0  0
    2.1122    1.5987    1.2229 H   0  0  0  0  0  0
    4.1456   -1.1533   -1.4055 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  3  0  0  0
 37 38  1  0  0  0
 38 42  2  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 39 44  1  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 42 45  1  0  0  0
M  END
> <s_m_entry_id>
7496

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34115.7311766185

> <r_psp_Prime_Solv_GB>
-5193.66382695474

> <r_psp_Prime_Coulomb>
-26461.6764256463

> <r_psp_Prime_vdW>
-4065.61613879526

> <r_psp_Prime_Covalent>
4422.82680100562

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2171.24945204367

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.099600196641

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.445362953968

> <r_psp_Prime_Bond_SGB>
49968.2074818149

> <r_psp_Prime_Angle_Covalent>
2224.21980148981

> <r_psp_Prime_Angle_SGB>
-21646.3664318439

> <r_psp_Prime_Torsion_Covalent>
1731.16163656185

> <r_psp_Prime_NB14_LJ>
4236.1882301535

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25586.2636389856

> <r_psp_Prime_NB14_SGB>
-15628.2699358036

> <r_psp_Prime_NBShort_LJ>
-7886.68145517667

> <r_psp_Prime_NBShort_Lipo>
-2171.24945204367

> <r_psp_Prime_NBShort_Elec>
-53068.3858641082

> <r_psp_Prime_NBShort_SGB>
18020.7763346002

> <r_psp_Prime_NBLong_LJ>
-415.122913772093

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1020.44579947631

> <r_psp_Prime_NBLong_SGB>
-1166.6260739888

> <r_psp_Prime_Self_SGB>
-34741.3852017336

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
420

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKFtuSF1bY0hdMylbY0hdYzNDI04pYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.809125

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,4326338-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
263

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.85138361702599

> <r_i_glide_ligand_efficiency>
-0.354055344681039

> <r_i_glide_ligand_efficiency_sa>
-1.03526410704563

> <r_i_glide_ligand_efficiency_ln>
-2.09804317179743

> <r_i_glide_gscore>
-8.85138361702599

> <r_i_glide_evdw>
-47.6300582885742

> <r_i_glide_ecoul>
-0.371054410934448

> <r_i_glide_energy>
-48.0011126995087

> <r_i_glide_einternal>
6.9408130645752

> <r_i_glide_emodel>
-67.7242321859378

> <i_i_glide_confnum>
19

> <i_i_glide_posenum>
258

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
4326338

> <s_rge_R1_s_m_title>
4326338

> <s_rge_R1_s_m_entry_id>
16170

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.139

> <s_rge_R1_s_m_smiles>
[*]c1cc(C#N)c[nH]1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
76

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
139

> <r_rge_R1_r_sd_MW>
92.0987

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
39.58

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.1497

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
N#Cc1cc[nH]c1

> <i_rge_R1_i_sd_canvasUID>
85

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
N#Cc1cc[nH]c1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
553c22f9deadea8cc91c532ce5660a95f1f89e0b5bc7d2b0bc658561

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-45.1722306334996

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-0.456340822114726

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.77972870462872

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00199511345988412

> <r_psp_MMGBSA_dG_Bind_Lipo>
-19.6247584249932

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
22.9286617598082

> <r_psp_MMGBSA_dG_Bind_vdW>
-53.7975267372917

> <r_psp_Lig_Strain_Energy>
7.08224576577965

> <r_psp_Lig_Strain_Coulomb>
3.23577455173738

> <r_psp_Lig_Strain_Covalent>
5.7799295727431

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0032161744807786

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.811338820856648

> <r_psp_Lig_Strain_vdW>
-1.12533571232495

> <r_psp_Ligand_Energy>
24.6920947487846

> <r_psp_Ligand_Coulomb>
-2.30427088116051

> <r_psp_Ligand_Covalent>
26.6405464795834

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.10006128119544

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.040708351962

> <r_psp_Ligand_vdW>
11.4965887835193

> <r_psp_Complex_Energy>
-34115.7311766185

> <r_psp_Complex_Coulomb>
-26461.6764256463

> <r_psp_Complex_Covalent>
4422.82680100562

> <r_psp_Complex_Hbond>
-550.099600196641

> <r_psp_Complex_Lipo>
-2171.24945204367

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5193.66382695474

> <r_psp_Complex_vdW>
-4065.61613879526

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-52.2544763992337

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.69211537389128

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00199511345965675

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-19.6279745994689

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
23.7400005806667

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-52.6721910249712

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.80688922533998

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.71033383800997

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.7071723626544

> <r_i_glide_lipo>
-4.39266292379953

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.70339837810453

> <r_i_glide_erotb>
0.68183876094695

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
492

> <i_qp_#stars>
3

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   332.404

> <r_qp_dipole>
    13.293

> <r_qp_SASA>
   647.851

> <r_qp_FOSA>
   237.480

> <r_qp_FISA>
   133.876

> <r_qp_PISA>
   276.494

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1109.692

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.1592427

> <r_qp_ACxDN^.5/SA>
   0.0106941

> <r_qp_glob>
   0.8001262

> <r_qp_QPpolrz>
    38.970

> <r_qp_QPlogPC16>
    12.082

> <r_qp_QPlogPoct>
    21.527

> <r_qp_QPlogPw>
    11.742

> <r_qp_QPlogPo/w>
     3.559

> <r_qp_QPlogS>
    -6.775

> <r_qp_CIQPlogS>
    -5.980

> <r_qp_QPlogHERG>
    -6.085

> <r_qp_QPPCaco>
   532.537

> <r_qp_QPlogBB>
    -1.011

> <r_qp_QPPMDCK>
   250.361

> <r_qp_QPlogKp>
    -2.725

> <r_qp_IP(eV)>
     8.404

> <r_qp_EA(eV)>
     0.788

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.551

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
    96.579

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    85.330

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000105076457854116

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,4352203
                    3D
 Structure written by MMmdl.
 44 47  0  0  1  0            999 V2000
   -3.3237    1.7341   -0.1839 C   0  0  0  0  0  0
   -2.1806    0.9318   -0.0940 C   0  0  0  0  0  0
   -2.2422   -0.4892   -0.0331 C   0  0  0  0  0  0
   -3.5075   -1.1026   -0.0715 C   0  0  0  0  0  0
   -4.6485   -0.3078   -0.1639 C   0  0  0  0  0  0
   -4.5549    1.0798   -0.2182 C   0  0  0  0  0  0
   -0.8885   -0.9782    0.0556 C   0  0  0  0  0  0
   -0.0461    0.1437    0.0306 C   0  0  0  0  0  0
   -0.8482    1.2647   -0.0399 N   0  0  0  0  0  0
    1.3955    0.2191    0.1693 C   0  0  0  0  0  0
    1.9511    1.3567   -0.2958 N   0  0  0  0  0  0
    2.0458   -0.7031    0.6630 O   0  0  0  0  0  0
    3.3758    1.6931   -0.2597 C   0  0  0  0  0  0
    3.7605    2.7974   -1.2744 C   0  0  0  0  0  0
    5.2507    3.1888   -1.2321 C   0  0  0  0  0  0
    5.7250    3.5211    0.1917 C   0  0  0  0  0  0
    5.4374    2.3612    1.1585 C   0  0  0  0  0  0
    3.9510    1.9536    1.1587 C   0  0  0  0  0  0
   -3.2653    2.8118   -0.2263 H   0  0  0  0  0  0
   -3.6022   -2.1775   -0.0322 H   0  0  0  0  0  0
   -5.6213   -0.7764   -0.1934 H   0  0  0  0  0  0
   -5.4602    1.6649   -0.2883 H   0  0  0  0  0  0
   -0.4602    2.1967   -0.0400 H   0  0  0  0  0  0
    1.3380    2.0844   -0.6318 H   0  0  0  0  0  0
    3.9053    0.8070   -0.6200 H   0  0  0  0  0  0
    3.4993    2.4865   -2.2872 H   0  0  0  0  0  0
    3.1761    3.6935   -1.0580 H   0  0  0  0  0  0
    5.8510    2.3694   -1.6310 H   0  0  0  0  0  0
    5.4281    4.0408   -1.8897 H   0  0  0  0  0  0
    6.7926    3.7437    0.1853 H   0  0  0  0  0  0
    5.2262    4.4255    0.5439 H   0  0  0  0  0  0
    6.0464    1.4997    0.8800 H   0  0  0  0  0  0
    5.7455    2.6346    2.1684 H   0  0  0  0  0  0
    3.3829    2.7596    1.6256 H   0  0  0  0  0  0
    3.8258    1.0733    1.7907 H   0  0  0  0  0  0
   -0.5540   -5.7862    1.1627 F   0  0  0  0  0  0
   -0.3536   -4.6011    0.6337 C   0  0  0  0  0  0
   -1.0537   -3.4207    0.9336 C   0  0  0  0  0  0
   -2.0312   -3.3090    1.8040 F   0  0  0  0  0  0
   -0.5245   -2.3923    0.1525 C   0  0  0  0  0  0
    0.4733   -2.9471   -0.6095 N   0  0  0  0  0  0
    0.5905   -4.2800   -0.3269 C   0  0  0  0  0  0
    1.0415   -2.4419   -1.2743 H   0  0  0  0  0  0
    1.3322   -4.8817   -0.8307 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 42  2  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 38 40  2  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 42 44  1  0  0  0
M  END
> <s_m_entry_id>
7912

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34107.3288542937

> <r_psp_Prime_Solv_GB>
-5188.50579697447

> <r_psp_Prime_Coulomb>
-26462.3634372138

> <r_psp_Prime_vdW>
-4060.44056904823

> <r_psp_Prime_Covalent>
4421.89766068452

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2171.56277569845

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.101402055719

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.494931731831

> <r_psp_Prime_Bond_SGB>
49976.1359951389

> <r_psp_Prime_Angle_Covalent>
2224.73296125322

> <r_psp_Prime_Angle_SGB>
-21650.6330203054

> <r_psp_Prime_Torsion_Covalent>
1729.66976769947

> <r_psp_Prime_NB14_LJ>
4235.92587208161

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25595.5207512599

> <r_psp_Prime_NB14_SGB>
-15634.4401632569

> <r_psp_Prime_NBShort_LJ>
-7881.58612384677

> <r_psp_Prime_NBShort_Lipo>
-2171.56277569845

> <r_psp_Prime_NBShort_Elec>
-53077.7296911167

> <r_psp_Prime_NBShort_SGB>
18029.4415629838

> <r_psp_Prime_NBLong_LJ>
-414.780317283064

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.84550264293

> <r_psp_Prime_NBLong_SGB>
-1163.20016398452

> <r_psp_Prime_Self_SGB>
-34745.8100075505

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
836

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKGMoRiljM0YpW25IXVtjSF0zKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
36.936585

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,4352203-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
270

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.9248357479576

> <r_i_glide_ligand_efficiency>
-0.356993429918304

> <r_i_glide_ligand_efficiency_sa>
-1.04385512038656

> <r_i_glide_ligand_efficiency_ln>
-2.11545352801096

> <r_i_glide_gscore>
-8.9248357479576

> <r_i_glide_evdw>
-44.9735679626465

> <r_i_glide_ecoul>
-1.29152655601501

> <r_i_glide_energy>
-46.2650945186615

> <r_i_glide_einternal>
6.47369718551636

> <r_i_glide_emodel>
-66.3572226786914

> <i_i_glide_confnum>
30

> <i_i_glide_posenum>
252

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
4352203

> <s_rge_R1_s_m_title>
4352203

> <s_rge_R1_s_m_entry_id>
16177

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.141

> <s_rge_R1_s_m_smiles>
[*]c1c(F)c(F)c[nH]1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
78

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
141

> <r_rge_R1_r_sd_MW>
103.0701

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
15.79

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.6818

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Fc1c(F)c[nH]c1

> <i_rge_R1_i_sd_canvasUID>
87

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Fc1c(F)c[nH]c1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
a0ad683ba04fb25645bf0c3d1c829aa660b95ad208e7cc8b4baf8ba7

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-39.4625485721845

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-0.68603213991446

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.06854988153736

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00379697253811173

> <r_psp_MMGBSA_dG_Bind_Lipo>
-19.9137651920996

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
26.4266163421462

> <r_psp_MMGBSA_dG_Bind_vdW>
-49.3541204912285

> <r_psp_Lig_Strain_Energy>
6.43442189853276

> <r_psp_Lig_Strain_Coulomb>
5.59109777686174

> <r_psp_Lig_Strain_Covalent>
4.06875074964935

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.030393607223516

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-2.04685766067431

> <r_psp_Lig_Strain_vdW>
-1.20896257452758

> <r_psp_Ligand_Energy>
27.3847350122653

> <r_psp_Ligand_Coulomb>
-2.76159113090841

> <r_psp_Ligand_Covalent>
27.4225849815736

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.12437816886701

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-8.38063295402318

> <r_psp_Ligand_vdW>
12.2287522844904

> <r_psp_Complex_Energy>
-34107.3288542937

> <r_psp_Complex_Coulomb>
-26462.3634372138

> <r_psp_Complex_Covalent>
4421.89766068452

> <r_psp_Complex_Hbond>
-550.101402055719

> <r_psp_Complex_Lipo>
-2171.56277569845

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.50579697447

> <r_psp_Complex_vdW>
-4060.44056904823

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-45.8969704706615

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.27712991681619

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00379697253788436

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-19.9441587993183

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.4734740028225

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.1451579167056

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.57850194288738

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.36775291433107

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.35380660875869

> <r_i_glide_lipo>
-4.35645955918154

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.7696878807

> <r_i_glide_erotb>
0.643719073458518

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
394

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   343.375

> <r_qp_dipole>
    11.322

> <r_qp_SASA>
   621.449

> <r_qp_FOSA>
   237.646

> <r_qp_FISA>
    63.124

> <r_qp_PISA>
   240.743

> <r_qp_WPSA>
    79.936

> <r_qp_volume>
  1069.387

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.1198701

> <r_qp_ACxDN^.5/SA>
   0.0069678

> <r_qp_glob>
   0.8137972

> <r_qp_QPpolrz>
    37.658

> <r_qp_QPlogPC16>
    10.417

> <r_qp_QPlogPoct>
    19.783

> <r_qp_QPlogPw>
     9.725

> <r_qp_QPlogPo/w>
     4.614

> <r_qp_QPlogS>
    -6.199

> <r_qp_CIQPlogS>
    -5.707

> <r_qp_QPlogHERG>
    -5.693

> <r_qp_QPPCaco>
  2496.293

> <r_qp_QPlogBB>
     0.004

> <r_qp_QPPMDCK>
  3644.758

> <r_qp_QPlogKp>
    -1.643

> <r_qp_IP(eV)>
     8.326

> <r_qp_EA(eV)>
     0.719

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.716

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
    79.936

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    59.579

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00494063839197406

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,4352203
                    3D
 Structure written by MMmdl.
 44 47  0  0  1  0            999 V2000
   -3.3566    1.6971    0.2542 C   0  0  0  0  0  0
   -2.2068    0.9048    0.1620 C   0  0  0  0  0  0
   -2.2662   -0.5142    0.0568 C   0  0  0  0  0  0
   -3.5253   -1.1387    0.0441 C   0  0  0  0  0  0
   -4.6713   -0.3506    0.1360 C   0  0  0  0  0  0
   -4.5849    1.0354    0.2388 C   0  0  0  0  0  0
   -0.9061   -0.9701   -0.0115 C   0  0  0  0  0  0
   -0.0534    0.1371    0.0406 C   0  0  0  0  0  0
   -0.8704    1.2476    0.1403 N   0  0  0  0  0  0
    1.3903    0.2075   -0.0778 C   0  0  0  0  0  0
    1.9393    1.3746    0.3169 N   0  0  0  0  0  0
    2.0475   -0.7468   -0.4956 O   0  0  0  0  0  0
    3.3668    1.7014    0.2863 C   0  0  0  0  0  0
    3.9745    1.8567   -1.1337 C   0  0  0  0  0  0
    5.4657    2.2474   -1.1291 C   0  0  0  0  0  0
    5.7479    3.4673   -0.2377 C   0  0  0  0  0  0
    5.2365    3.2408    1.1942 C   0  0  0  0  0  0
    3.7402    2.8716    1.2282 C   0  0  0  0  0  0
   -3.3057    2.7732    0.3318 H   0  0  0  0  0  0
   -3.6092   -2.2129   -0.0333 H   0  0  0  0  0  0
   -5.6431   -0.8224    0.1277 H   0  0  0  0  0  0
   -5.4948    1.6139    0.3072 H   0  0  0  0  0  0
   -0.4914    2.1826    0.1770 H   0  0  0  0  0  0
    1.3228    2.1275    0.5840 H   0  0  0  0  0  0
    3.8814    0.8396    0.7199 H   0  0  0  0  0  0
    3.8531    0.9355   -1.7048 H   0  0  0  0  0  0
    3.4255    2.6334   -1.6685 H   0  0  0  0  0  0
    6.0579    1.4003   -0.7793 H   0  0  0  0  0  0
    5.7988    2.4474   -2.1483 H   0  0  0  0  0  0
    6.8185    3.6753   -0.2212 H   0  0  0  0  0  0
    5.2709    4.3518   -0.6630 H   0  0  0  0  0  0
    5.8156    2.4434    1.6625 H   0  0  0  0  0  0
    5.4115    4.1337    1.7957 H   0  0  0  0  0  0
    3.1721    3.7561    0.9345 H   0  0  0  0  0  0
    3.4514    2.6367    2.2539 H   0  0  0  0  0  0
    1.0374   -5.2932    0.7942 F   0  0  0  0  0  0
    0.3633   -4.3170    0.2314 C   0  0  0  0  0  0
   -0.3568   -4.3821   -0.9696 C   0  0  0  0  0  0
   -0.4873   -5.4310   -1.7485 F   0  0  0  0  0  0
   -0.9075   -3.1262   -1.1807 C   0  0  0  0  0  0
   -0.5473   -2.2915   -0.1512 N   0  0  0  0  0  0
    0.2285   -3.0234    0.7146 C   0  0  0  0  0  0
   -1.5264   -2.7573   -1.9855 H   0  0  0  0  0  0
    0.6267   -2.5618    1.6062 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 42  2  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 38 40  2  0  0  0
 40 41  1  0  0  0
 40 43  1  0  0  0
 41 42  1  0  0  0
 42 44  1  0  0  0
M  END
> <s_m_entry_id>
8044

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34149.9503542958

> <r_psp_Prime_Solv_GB>
-5190.16337785471

> <r_psp_Prime_Coulomb>
-26501.2166195587

> <r_psp_Prime_vdW>
-4058.54137853064

> <r_psp_Prime_Covalent>
4416.61182854182

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2170.28412345646

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.104149449556

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.321936389855

> <r_psp_Prime_Bond_SGB>
49973.6716463392

> <r_psp_Prime_Angle_Covalent>
2224.38219455259

> <r_psp_Prime_Angle_SGB>
-21664.2815033127

> <r_psp_Prime_Torsion_Covalent>
1724.90769759938

> <r_psp_Prime_NB14_LJ>
4236.71515983399

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25532.3852525481

> <r_psp_Prime_NB14_SGB>
-15612.8312887703

> <r_psp_Prime_NBShort_LJ>
-7880.48017659273

> <r_psp_Prime_NBShort_Lipo>
-2170.28412345646

> <r_psp_Prime_NBShort_Elec>
-53052.2257514138

> <r_psp_Prime_NBShort_SGB>
18015.8406783413

> <r_psp_Prime_NBLong_LJ>
-414.776361771901

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.62387930696

> <r_psp_Prime_NBLong_SGB>
-1164.0927650731

> <r_psp_Prime_Self_SGB>
-34738.4701453791

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
968

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1uKFtjSF0zKVtjSF1jKEYpYzNGKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
30.347543

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,4352203-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
271

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.87974085115407

> <r_i_glide_ligand_efficiency>
-0.355189634046163

> <r_i_glide_ligand_efficiency_sa>
-1.03858078926596

> <r_i_glide_ligand_efficiency_ln>
-2.10476468608352

> <r_i_glide_gscore>
-8.87974085115407

> <r_i_glide_evdw>
-42.9969253540039

> <r_i_glide_ecoul>
-0.571369230747223

> <r_i_glide_energy>
-43.5682945847511

> <r_i_glide_einternal>
2.00909686088562

> <r_i_glide_emodel>
-65.2170372587573

> <i_i_glide_confnum>
47

> <i_i_glide_posenum>
91

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
4352203

> <s_rge_R1_s_m_title>
4352203

> <s_rge_R1_s_m_entry_id>
16178

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.141

> <s_rge_R1_s_m_smiles>
[*]n(c1)cc(F)c1F

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
78

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
141

> <r_rge_R1_r_sd_MW>
103.0701

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
15.79

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.6818

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Fc1c(F)c[nH]c1

> <i_rge_R1_i_sd_canvasUID>
87

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Fc1c(F)c[nH]c1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
3549f1f4baed3744604a05b837bfc1efabc05b85338f2762e0102609

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-39.8778688060702

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.98685902752914

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.0173342973103

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00654436637478284

> <r_psp_MMGBSA_dG_Bind_Lipo>
-18.9347677290125

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
27.5131291901507

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.4801611705147

> <r_psp_Lig_Strain_Energy>
3.75171107201928

> <r_psp_Lig_Strain_Coulomb>
-0.734127700433454

> <r_psp_Lig_Strain_Covalent>
2.01753516542348

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.00484523223092315

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.394487534720525

> <r_psp_Lig_Strain_vdW>
2.07866130453963

> <r_psp_Ligand_Energy>
-14.821444755965

> <r_psp_Ligand_Coulomb>
-37.3139465881873

> <r_psp_Ligand_Covalent>
24.1879684231047

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-0.824723389970458

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.1247266822755

> <r_psp_Ligand_vdW>
10.2539834813636

> <r_psp_Complex_Energy>
-34149.9503542958

> <r_psp_Complex_Coulomb>
-26501.2166195587

> <r_psp_Complex_Covalent>
4416.61182854182

> <r_psp_Complex_Hbond>
-550.104149449556

> <r_psp_Complex_Lipo>
-2170.28412345646

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.16337785471

> <r_psp_Complex_vdW>
-4058.54137853064

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-43.6295798780411

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.25273132713482

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00654436637455547

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-18.9299224967767

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
27.1186416554319

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-47.5588224750586

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.59511475224281

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.39267212836421

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.45224995033268

> <r_i_glide_lipo>
-4.89493377113097

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.39297450116934

> <r_i_glide_erotb>
0.643719073458518

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
457

> <i_qp_#stars>
3

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   343.375

> <r_qp_dipole>
    12.974

> <r_qp_SASA>
   629.354

> <r_qp_FOSA>
   237.561

> <r_qp_FISA>
    46.295

> <r_qp_PISA>
   249.651

> <r_qp_WPSA>
    95.848

> <r_qp_volume>
  1081.839

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.1555934

> <r_qp_ACxDN^.5/SA>
   0.0056177

> <r_qp_glob>
   0.8098011

> <r_qp_QPpolrz>
    38.241

> <r_qp_QPlogPC16>
    10.151

> <r_qp_QPlogPoct>
    19.021

> <r_qp_QPlogPw>
     8.231

> <r_qp_QPlogPo/w>
     5.123

> <r_qp_QPlogS>
    -6.685

> <r_qp_CIQPlogS>
    -5.856

> <r_qp_QPlogHERG>
    -5.800

> <r_qp_QPPCaco>
  3604.859

> <r_qp_QPlogBB>
     0.208

> <r_qp_QPPMDCK>
  6627.288

> <r_qp_QPlogKp>
    -1.301

> <r_qp_IP(eV)>
     8.642

> <r_qp_EA(eV)>
     1.119

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.879

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
    95.848

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    49.784

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00354417652799553

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,4357356
                    3D
 Structure written by MMmdl.
 45 48  0  0  1  0            999 V2000
   -3.3063    1.7249    0.2222 C   0  0  0  0  0  0
   -2.2467    0.8137    0.1514 C   0  0  0  0  0  0
   -0.8831    1.2233    0.1270 C   0  0  0  0  0  0
   -0.5987    2.5992    0.1834 C   0  0  0  0  0  0
   -1.6512    3.5101    0.2550 C   0  0  0  0  0  0
   -2.9745    3.0787    0.2732 C   0  0  0  0  0  0
   -0.0781    0.0316    0.0484 C   0  0  0  0  0  0
   -0.9554   -1.0602    0.0438 C   0  0  0  0  0  0
   -2.2410   -0.5601    0.0886 N   0  0  0  0  0  0
   -0.6603   -2.4726   -0.0975 C   0  0  0  0  0  0
   -1.6407   -3.3022    0.3141 N   0  0  0  0  0  0
    0.4170   -2.8630   -0.5499 O   0  0  0  0  0  0
   -1.6024   -4.7652    0.2641 C   0  0  0  0  0  0
   -2.6180   -5.4287    1.2258 C   0  0  0  0  0  0
   -2.6126   -6.9689    1.1680 C   0  0  0  0  0  0
   -2.7484   -7.4972   -0.2690 C   0  0  0  0  0  0
   -1.6558   -6.9150   -1.1800 C   0  0  0  0  0  0
   -1.6397   -5.3737   -1.1638 C   0  0  0  0  0  0
   -4.3376    1.4041    0.2383 H   0  0  0  0  0  0
    0.4213    2.9533    0.1748 H   0  0  0  0  0  0
   -1.4372    4.5681    0.2981 H   0  0  0  0  0  0
   -3.7652    3.8126    0.3295 H   0  0  0  0  0  0
   -3.0485   -1.1655    0.0686 H   0  0  0  0  0  0
   -2.5129   -2.8964    0.6183 H   0  0  0  0  0  0
   -0.6287   -5.0552    0.6678 H   0  0  0  0  0  0
   -2.4320   -5.1066    2.2516 H   0  0  0  0  0  0
   -3.6223   -5.0904    0.9650 H   0  0  0  0  0  0
   -1.6850   -7.3434    1.6041 H   0  0  0  0  0  0
   -3.4190   -7.3651    1.7865 H   0  0  0  0  0  0
   -2.6939   -8.5865   -0.2719 H   0  0  0  0  0  0
   -3.7325   -7.2394   -0.6635 H   0  0  0  0  0  0
   -0.6820   -7.2882   -0.8590 H   0  0  0  0  0  0
   -1.7942   -7.2727   -2.2010 H   0  0  0  0  0  0
   -2.5403   -5.0241   -1.6711 H   0  0  0  0  0  0
   -0.7906   -5.0230   -1.7519 H   0  0  0  0  0  0
    2.1075    1.6507   -1.9111 C   0  0  0  0  0  0
    2.3203    0.6832   -0.7698 C   0  0  0  0  0  0
    3.5200    0.1301   -0.3190 C   0  0  0  0  0  0
    3.3803   -0.7310    0.6595 N   0  0  0  0  0  0
    2.0066   -0.8171    0.8664 O   0  0  0  0  0  0
    1.3771    0.0077   -0.0103 C   0  0  0  0  0  0
    2.8677    1.5307   -2.6833 H   0  0  0  0  0  0
    2.1438    2.6880   -1.5786 H   0  0  0  0  0  0
    1.1486    1.4910   -2.4051 H   0  0  0  0  0  0
    4.4993    0.3707   -0.7053 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 41  2  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 45  1  0  0  0
 39 40  1  0  0  0
 40 41  1  0  0  0
M  END
> <s_m_entry_id>
7586

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34122.6344341554

> <r_psp_Prime_Solv_GB>
-5187.08418464082

> <r_psp_Prime_Coulomb>
-26472.3014093208

> <r_psp_Prime_vdW>
-4055.33447782721

> <r_psp_Prime_Covalent>
4412.86139811256

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2174.23785466513

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.285371826396

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.880231494346

> <r_psp_Prime_Bond_SGB>
49973.0616910226

> <r_psp_Prime_Angle_Covalent>
2222.94763057832

> <r_psp_Prime_Angle_SGB>
-21653.6414981669

> <r_psp_Prime_Torsion_Covalent>
1723.0335360399

> <r_psp_Prime_NB14_LJ>
4236.6896797959

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25584.3596938299

> <r_psp_Prime_NB14_SGB>
-15629.4260793087

> <r_psp_Prime_NBShort_LJ>
-7877.13054136766

> <r_psp_Prime_NBShort_Lipo>
-2174.23785466513

> <r_psp_Prime_NBShort_Elec>
-53073.5994780277

> <r_psp_Prime_NBShort_SGB>
18027.1589702857

> <r_psp_Prime_NBLong_LJ>
-414.893616255449

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.93837487703

> <r_psp_Prime_NBLong_SGB>
-1162.24655363105

> <r_psp_Prime_Self_SGB>
-34741.9907148424

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
510

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11jMVtjSF1ub2MxLWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
28.326518

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,4357356-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1463

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.07526579640371

> <r_i_glide_ligand_efficiency>
-0.336469408183488

> <r_i_glide_ligand_efficiency_sa>
-0.970545717720299

> <r_i_glide_ligand_efficiency_ln>
-1.93278165488146

> <r_i_glide_gscore>
-8.07526579640371

> <r_i_glide_evdw>
-39.5821838378906

> <r_i_glide_ecoul>
-1.79997181892395

> <r_i_glide_energy>
-41.3821556568146

> <r_i_glide_einternal>
1.26767933368683

> <r_i_glide_emodel>
-57.3243421931781

> <i_i_glide_confnum>
23

> <i_i_glide_posenum>
291

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
4357356

> <s_rge_R1_s_m_title>
4357356

> <s_rge_R1_s_m_entry_id>
17192

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.621

> <s_rge_R1_s_m_smiles>
[*]c1c(C)cno1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
495

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
621

> <r_rge_R1_r_sd_MW>
83.0886

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.03

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.588

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1cnoc1

> <i_rge_R1_i_sd_canvasUID>
562

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1cnoc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
f00f19d0d0c9829302f27dfc44da05a809211b91325b46a62c60f722

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-37.1841184974546

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-7.52345524444536

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.98652785921877

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.187766743214979

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.3290356395755

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
32.227741751597

> <r_psp_MMGBSA_dG_Bind_vdW>
-41.3581304809468

> <r_psp_Lig_Strain_Energy>
4.82969375945963

> <r_psp_Lig_Strain_Coulomb>
0.640817549867236

> <r_psp_Lig_Strain_Covalent>
1.98672872733212

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0532116154478208

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.0589693715351274

> <r_psp_Lig_Strain_vdW>
2.31432846924325

> <r_psp_Ligand_Energy>
9.80072507588879

> <r_psp_Ligand_Coulomb>
-5.86214013336163

> <r_psp_Ligand_Covalent>
20.4683444319296

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.38418668807896

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.7601460298295

> <r_psp_Ligand_vdW>
9.33885349522924

> <r_psp_Complex_Energy>
-34122.6344341554

> <r_psp_Complex_Coulomb>
-26472.3014093208

> <r_psp_Complex_Covalent>
4412.86139811256

> <r_psp_Complex_Hbond>
-550.285371826396

> <r_psp_Complex_Lipo>
-2174.23785466513

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.08418464082

> <r_psp_Complex_vdW>
-4055.33447782721

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-42.0138122568605

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-8.16427279435447

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.187766743214752

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.2758240241228

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
32.2867111231344

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-43.6724589501946

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.54933827072728

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.32400740609091

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.89986582445683

> <r_i_glide_lipo>
-4.5970672079074

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.94484370159643

> <r_i_glide_erotb>
0.715750077833241

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1765

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   323.394

> <r_qp_dipole>
     8.937

> <r_qp_SASA>
   622.372

> <r_qp_FOSA>
   310.665

> <r_qp_FISA>
    98.573

> <r_qp_PISA>
   213.133

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1076.193

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0742072

> <r_qp_ACxDN^.5/SA>
   0.0090892

> <r_qp_glob>
   0.8160347

> <r_qp_QPpolrz>
    37.666

> <r_qp_QPlogPC16>
    10.831

> <r_qp_QPlogPoct>
    18.261

> <r_qp_QPlogPw>
     9.765

> <r_qp_QPlogPo/w>
     3.739

> <r_qp_QPlogS>
    -5.696

> <r_qp_CIQPlogS>
    -4.912

> <r_qp_QPlogHERG>
    -5.525

> <r_qp_QPPCaco>
  1151.144

> <r_qp_QPlogBB>
    -0.544

> <r_qp_QPPMDCK>
   576.002

> <r_qp_QPlogKp>
    -2.393

> <r_qp_IP(eV)>
     8.582

> <r_qp_EA(eV)>
     0.820

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.612

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    74.753

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00262937340841911

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,4357356
                    3D
 Structure written by MMmdl.
 45 48  0  0  1  0            999 V2000
   -3.3231    1.7416    0.2547 C   0  0  0  0  0  0
   -2.2626    0.8329    0.1688 C   0  0  0  0  0  0
   -0.8991    1.2433    0.1620 C   0  0  0  0  0  0
   -0.6161    2.6176    0.2572 C   0  0  0  0  0  0
   -1.6694    3.5258    0.3462 C   0  0  0  0  0  0
   -2.9925    3.0938    0.3434 C   0  0  0  0  0  0
   -0.0908    0.0546    0.0561 C   0  0  0  0  0  0
   -0.9699   -1.0374    0.0302 C   0  0  0  0  0  0
   -2.2558   -0.5388    0.0757 N   0  0  0  0  0  0
   -0.6774   -2.4470   -0.1370 C   0  0  0  0  0  0
   -1.6417   -3.2816    0.3021 N   0  0  0  0  0  0
    0.3847   -2.8301   -0.6296 O   0  0  0  0  0  0
   -1.6005   -4.7444    0.2465 C   0  0  0  0  0  0
   -2.5843   -5.4142    1.2365 C   0  0  0  0  0  0
   -2.5700   -6.9545    1.1789 C   0  0  0  0  0  0
   -2.7423   -7.4841   -0.2537 C   0  0  0  0  0  0
   -1.6808   -6.8934   -1.1954 C   0  0  0  0  0  0
   -1.6766   -5.3520   -1.1803 C   0  0  0  0  0  0
   -4.3541    1.4197    0.2557 H   0  0  0  0  0  0
    0.4039    2.9721    0.2651 H   0  0  0  0  0  0
   -1.4558    4.5821    0.4200 H   0  0  0  0  0  0
   -3.7838    3.8259    0.4136 H   0  0  0  0  0  0
   -3.0628   -1.1444    0.0384 H   0  0  0  0  0  0
   -2.5023   -2.8794    0.6424 H   0  0  0  0  0  0
   -0.6135   -5.0304    0.6196 H   0  0  0  0  0  0
   -2.3714   -5.0908    2.2566 H   0  0  0  0  0  0
   -3.5977   -5.0820    1.0048 H   0  0  0  0  0  0
   -1.6284   -7.3226    1.5894 H   0  0  0  0  0  0
   -3.3559   -7.3559    1.8198 H   0  0  0  0  0  0
   -2.6786   -8.5730   -0.2581 H   0  0  0  0  0  0
   -3.7394   -7.2349   -0.6204 H   0  0  0  0  0  0
   -0.6955   -7.2583   -0.9013 H   0  0  0  0  0  0
   -1.8449   -7.2538   -2.2116 H   0  0  0  0  0  0
   -2.5945   -5.0090   -1.6604 H   0  0  0  0  0  0
   -0.8478   -4.9951   -1.7931 H   0  0  0  0  0  0
    1.7915    1.6130   -2.0675 C   0  0  0  0  0  0
    2.1877    0.7449   -0.8939 C   0  0  0  0  0  0
    1.3717    0.0387    0.0047 C   0  0  0  0  0  0
    2.0641   -0.6779    0.8655 N   0  0  0  0  0  0
    3.4030   -0.5021    0.5293 O   0  0  0  0  0  0
    3.4557    0.3323   -0.5349 C   0  0  0  0  0  0
    0.8118    1.3422   -2.4621 H   0  0  0  0  0  0
    2.4891    1.5039   -2.8984 H   0  0  0  0  0  0
    1.7652    2.6699   -1.8027 H   0  0  0  0  0  0
    4.4409    0.5410   -0.9247 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 41  2  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 40 41  1  0  0  0
 41 45  1  0  0  0
M  END
> <s_m_entry_id>
7587

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34125.2954723207

> <r_psp_Prime_Solv_GB>
-5191.04810665176

> <r_psp_Prime_Coulomb>
-26469.6735057473

> <r_psp_Prime_vdW>
-4062.03686856284

> <r_psp_Prime_Covalent>
4417.71877283652

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.90512470326

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.098105504523

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.035716538094

> <r_psp_Prime_Bond_SGB>
49977.5420247083

> <r_psp_Prime_Angle_Covalent>
2223.5811658036

> <r_psp_Prime_Angle_SGB>
-21653.2253904448

> <r_psp_Prime_Torsion_Covalent>
1727.10189049483

> <r_psp_Prime_NB14_LJ>
4236.9961831518

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25586.6689272453

> <r_psp_Prime_NB14_SGB>
-15635.729962487

> <r_psp_Prime_NBShort_LJ>
-7884.01868978963

> <r_psp_Prime_NBShort_Lipo>
-2173.90512470326

> <r_psp_Prime_NBShort_Elec>
-53074.5554324539

> <r_psp_Prime_NBShort_SGB>
18031.7822153174

> <r_psp_Prime_NBLong_LJ>
-415.014361925013

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.21299946135

> <r_psp_Prime_NBLong_SGB>
-1165.18071489235

> <r_psp_Prime_Self_SGB>
-34746.2362788533

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
511

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKGMzW0NIM10pbm9bY0hdMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
31.382677

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,4357356-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1462

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.21202566669115

> <r_i_glide_ligand_efficiency>
-0.342167736112131

> <r_i_glide_ligand_efficiency_sa>
-0.986982539715999

> <r_i_glide_ligand_efficiency_ln>
-1.96551456734277

> <r_i_glide_gscore>
-8.21202566669115

> <r_i_glide_evdw>
-40.555965423584

> <r_i_glide_ecoul>
-1.23168098926544

> <r_i_glide_energy>
-41.7876464128494

> <r_i_glide_einternal>
2.50919628143311

> <r_i_glide_emodel>
-60.2782542171056

> <i_i_glide_confnum>
5

> <i_i_glide_posenum>
261

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
4357356

> <s_rge_R1_s_m_title>
4357356

> <s_rge_R1_s_m_entry_id>
17191

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.621

> <s_rge_R1_s_m_smiles>
[*]c1c(C)con1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
495

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
621

> <r_rge_R1_r_sd_MW>
83.0886

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.03

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.588

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1cnoc1

> <i_rge_R1_i_sd_canvasUID>
562

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1cnoc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
6b2a3d068b611c1974b639b06a3c665a1a1256a7c3e819e5abb59626

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-44.2636337552758

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.93761825195179

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.86383943462351

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.000500421341598667

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.9399069934962

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
27.4632101774214

> <r_psp_MMGBSA_dG_Bind_vdW>
-48.7126577004396

> <r_psp_Lig_Strain_Energy>
4.9183525774306

> <r_psp_Lig_Strain_Coulomb>
-0.810633761176966

> <r_psp_Lig_Strain_Covalent>
4.86404030273672

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0268590161178035

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.0848210743298807

> <r_psp_Lig_Strain_vdW>
0.75326594542317

> <r_psp_Ligand_Energy>
14.2192021683951

> <r_psp_Ligand_Coulomb>
-4.82007355231443

> <r_psp_Ligand_Covalent>
22.4484075804889

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.44058537228448

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.9595364665882

> <r_psp_Ligand_vdW>
9.99098997909334

> <r_psp_Complex_Energy>
-34125.2954723207

> <r_psp_Complex_Coulomb>
-26469.6735057473

> <r_psp_Complex_Covalent>
4417.71877283652

> <r_psp_Complex_Hbond>
-550.098105504523

> <r_psp_Complex_Lipo>
-2173.90512470326

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5191.04810665176

> <r_psp_Complex_vdW>
-4062.03686856284

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.1819863326527

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.1269844908129

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.000500421341371293

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.9667660096093

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
27.3783891030935

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.4659236458674

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.84431807313649

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.76647710970474

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.5943186834406

> <r_i_glide_lipo>
-4.53952508887174

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.17570023608364

> <r_i_glide_erotb>
0.715750077833241

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1567

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   323.394

> <r_qp_dipole>
     6.901

> <r_qp_SASA>
   621.156

> <r_qp_FOSA>
   308.424

> <r_qp_FISA>
    97.015

> <r_qp_PISA>
   215.717

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1074.438

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0443264

> <r_qp_ACxDN^.5/SA>
   0.0091070

> <r_qp_glob>
   0.8167426

> <r_qp_QPpolrz>
    37.621

> <r_qp_QPlogPC16>
    10.822

> <r_qp_QPlogPoct>
    17.834

> <r_qp_QPlogPw>
     9.769

> <r_qp_QPlogPo/w>
     3.742

> <r_qp_QPlogS>
    -5.675

> <r_qp_CIQPlogS>
    -4.912

> <r_qp_QPlogHERG>
    -5.526

> <r_qp_QPPCaco>
  1190.982

> <r_qp_QPlogBB>
    -0.527

> <r_qp_QPPMDCK>
   597.578

> <r_qp_QPlogKp>
    -2.356

> <r_qp_IP(eV)>
     8.522

> <r_qp_EA(eV)>
     0.565

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.608

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    74.026

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00301247596766614

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,4358593
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
   -3.3484    1.7622    0.1771 C   0  0  0  0  0  0
   -2.2860    0.8534    0.1165 C   0  0  0  0  0  0
   -0.9374    1.2628   -0.0834 C   0  0  0  0  0  0
   -0.6718    2.6354   -0.2345 C   0  0  0  0  0  0
   -1.7271    3.5436   -0.1766 C   0  0  0  0  0  0
   -3.0352    3.1130    0.0263 C   0  0  0  0  0  0
   -0.1218    0.0750   -0.0836 C   0  0  0  0  0  0
   -0.9836   -1.0165    0.0875 C   0  0  0  0  0  0
   -2.2633   -0.5173    0.2247 N   0  0  0  0  0  0
   -0.6654   -2.4251    0.2198 C   0  0  0  0  0  0
   -1.7028   -3.2633    0.0197 N   0  0  0  0  0  0
    0.4716   -2.8051    0.5028 O   0  0  0  0  0  0
   -1.6462   -4.7253    0.0765 C   0  0  0  0  0  0
   -3.0367   -5.3742    0.2816 C   0  0  0  0  0  0
   -3.0021   -6.9148    0.3186 C   0  0  0  0  0  0
   -2.2632   -7.5092   -0.8913 C   0  0  0  0  0  0
   -0.8429   -6.9348   -1.0125 C   0  0  0  0  0  0
   -0.8363   -5.3942   -1.0667 C   0  0  0  0  0  0
   -4.3682    1.4417    0.3315 H   0  0  0  0  0  0
    0.3364    2.9878   -0.3941 H   0  0  0  0  0  0
   -1.5274    4.5991   -0.2910 H   0  0  0  0  0  0
   -3.8286    3.8453    0.0662 H   0  0  0  0  0  0
   -3.0550   -1.1221    0.3875 H   0  0  0  0  0  0
   -2.5746   -2.8709   -0.3033 H   0  0  0  0  0  0
   -1.1029   -4.9713    0.9927 H   0  0  0  0  0  0
   -3.4945   -5.0023    1.1996 H   0  0  0  0  0  0
   -3.6894   -5.0759   -0.5407 H   0  0  0  0  0  0
   -2.5130   -7.2427    1.2373 H   0  0  0  0  0  0
   -4.0188   -7.3069    0.3614 H   0  0  0  0  0  0
   -2.2185   -8.5953   -0.8034 H   0  0  0  0  0  0
   -2.8236   -7.2990   -1.8037 H   0  0  0  0  0  0
   -0.2453   -7.2675   -0.1624 H   0  0  0  0  0  0
   -0.3546   -7.3378   -1.9006 H   0  0  0  0  0  0
   -1.2636   -5.0905   -2.0237 H   0  0  0  0  0  0
    0.1970   -5.0452   -1.0583 H   0  0  0  0  0  0
    2.8092    1.1343    2.8217 O   0  0  0  0  0  0
    2.1386    1.6786    1.7042 C   0  0  0  0  0  0
    2.2741    0.7492    0.5144 C   0  0  0  0  0  0
    1.3284    0.0584   -0.2505 C   0  0  0  0  0  0
    2.0300   -0.6608   -1.2312 C   0  0  0  0  0  0
    3.3785   -0.4019   -1.0752 C   0  0  0  0  0  0
    3.5075    0.4566   -0.0181 N   0  0  0  0  0  0
    4.3845    0.8160    0.3311 H   0  0  0  0  0  0
    2.6875    1.7246    3.5689 H   0  0  0  0  0  0
    1.0962    1.8346    1.9813 H   0  0  0  0  0  0
    2.5522    2.6645    1.4907 H   0  0  0  0  0  0
    1.5912   -1.3029   -1.9809 H   0  0  0  0  0  0
    4.2480   -0.7483   -1.6138 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 45  1  0  0  0
 37 46  1  0  0  0
 38 42  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 40 41  2  0  0  0
 40 47  1  0  0  0
 41 42  1  0  0  0
 41 48  1  0  0  0
 42 43  1  0  0  0
M  END
> <s_m_entry_id>
7386

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34117.5608156712

> <r_psp_Prime_Solv_GB>
-5185.62504376841

> <r_psp_Prime_Coulomb>
-26471.7346070353

> <r_psp_Prime_vdW>
-4059.22076661755

> <r_psp_Prime_Covalent>
4420.93923610958

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.56686743068

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.100232941232

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.701934484052

> <r_psp_Prime_Bond_SGB>
49979.2858326878

> <r_psp_Prime_Angle_Covalent>
2224.53362309559

> <r_psp_Prime_Angle_SGB>
-21650.8589659416

> <r_psp_Prime_Torsion_Covalent>
1727.70367852993

> <r_psp_Prime_NB14_LJ>
4235.97559378211

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25568.9376094088

> <r_psp_Prime_NB14_SGB>
-15623.4908113352

> <r_psp_Prime_NBShort_LJ>
-7880.62093940452

> <r_psp_Prime_NBShort_Lipo>
-2175.56686743068

> <r_psp_Prime_NBShort_Elec>
-53058.24659434

> <r_psp_Prime_NBShort_SGB>
18022.3216351541

> <r_psp_Prime_NBLong_LJ>
-414.575420995137

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.57437789588

> <r_psp_Prime_NBLong_SGB>
-1162.41717050905

> <r_psp_Prime_Self_SGB>
-34750.4655638245

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
310

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKGMzW0NIMl1bT0hdKVtjSF1bY0hdW25IXTMpYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.397766

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,4358593-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
277

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.47691383647211

> <r_i_glide_ligand_efficiency>
-0.339076553458884

> <r_i_glide_ligand_efficiency_sa>
-0.991465855862059

> <r_i_glide_ligand_efficiency_ln>
-2.0092826118524

> <r_i_glide_gscore>
-8.47691383647211

> <r_i_glide_evdw>
-44.6627655029297

> <r_i_glide_ecoul>
-1.04842817783356

> <r_i_glide_energy>
-45.7111936807632

> <r_i_glide_einternal>
2.71080851554871

> <r_i_glide_emodel>
-66.0242407119101

> <i_i_glide_confnum>
94

> <i_i_glide_posenum>
128

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
4358593

> <s_rge_R1_s_m_title>
4358593

> <s_rge_R1_s_m_entry_id>
16182

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.143

> <s_rge_R1_s_m_smiles>
[*]c1c(CO)[nH]cc1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
80

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
143

> <r_rge_R1_r_sd_MW>
97.1152

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
36.02

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.1186

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCc1ccc[nH]1

> <i_rge_R1_i_sd_canvasUID>
89

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCc1ccc[nH]1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
adb4dc13ddffeb1d52e31bd0d62fefef6ef54b846e7a1000bf66b93e

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-37.688509454063

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.89707256324255

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.17334763191502

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0026278580505732

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.3189926559976

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
33.9020374488446

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.5452014574394

> <r_psp_Lig_Strain_Energy>
6.73060515443046

> <r_psp_Lig_Strain_Coulomb>
-1.11547786735787

> <r_psp_Lig_Strain_Covalent>
4.17354850002916

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.023734199139569

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.287820056138571

> <r_psp_Lig_Strain_vdW>
3.40844866476012

> <r_psp_Ligand_Energy>
15.3787345166976

> <r_psp_Ligand_Coulomb>
-5.92172052906235

> <r_psp_Ligand_Covalent>
26.3593626562547

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.72324243720634

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.9753008546688

> <r_psp_Ligand_vdW>
9.63963568138035

> <r_psp_Complex_Energy>
-34117.5608156712

> <r_psp_Complex_Coulomb>
-26471.7346070353

> <r_psp_Complex_Covalent>
4420.93923610958

> <r_psp_Complex_Hbond>
-550.100232941232

> <r_psp_Complex_Lipo>
-2175.56686743068

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5185.62504376841

> <r_psp_Complex_vdW>
-4059.22076661755

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-44.4191146084413

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.78159469592356

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00262785805034582

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.2952584568529

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
33.6142173927083

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.9536501222042

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.50754037816252

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.26131056724378

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.93330617410159

> <r_i_glide_lipo>
-4.80021512904871

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.11629382290839

> <r_i_glide_erotb>
0.829997617306513

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1114

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   337.421

> <r_qp_dipole>
     4.305

> <r_qp_SASA>
   639.095

> <r_qp_FOSA>
   271.151

> <r_qp_FISA>
   125.406

> <r_qp_PISA>
   242.538

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1115.262

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0166166

> <r_qp_ACxDN^.5/SA>
   0.0131436

> <r_qp_glob>
   0.8138004

> <r_qp_QPpolrz>
    38.227

> <r_qp_QPlogPC16>
    12.062

> <r_qp_QPlogPoct>
    20.798

> <r_qp_QPlogPw>
    12.873

> <r_qp_QPlogPo/w>
     3.325

> <r_qp_QPlogS>
    -5.185

> <r_qp_CIQPlogS>
    -4.887

> <r_qp_QPlogHERG>
    -5.702

> <r_qp_QPPCaco>
   640.735

> <r_qp_QPlogBB>
    -0.940

> <r_qp_QPPMDCK>
   305.768

> <r_qp_QPlogKp>
    -2.592

> <r_qp_IP(eV)>
     8.006

> <r_qp_EA(eV)>
     0.271

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.393

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    96.650

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    84.116

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00563272224397404

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,4358593
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
   -3.2817   -1.7014   -0.1631 C   0  0  0  0  0  0
   -2.2239   -0.7873   -0.1033 C   0  0  0  0  0  0
   -0.8590   -1.1918   -0.1016 C   0  0  0  0  0  0
   -0.5715   -2.5672   -0.1711 C   0  0  0  0  0  0
   -1.6220   -3.4809   -0.2335 C   0  0  0  0  0  0
   -2.9467   -3.0537   -0.2285 C   0  0  0  0  0  0
   -0.0538    0.0027   -0.0241 C   0  0  0  0  0  0
   -0.9378    1.0910   -0.0031 C   0  0  0  0  0  0
   -2.2217    0.5853   -0.0324 N   0  0  0  0  0  0
   -0.6566    2.5055    0.1438 C   0  0  0  0  0  0
   -1.6315    3.3255   -0.3001 N   0  0  0  0  0  0
    0.4018    2.9065    0.6295 O   0  0  0  0  0  0
   -1.6107    4.7889   -0.2509 C   0  0  0  0  0  0
   -2.6052    5.4399   -1.2427 C   0  0  0  0  0  0
   -2.6185    6.9803   -1.1874 C   0  0  0  0  0  0
   -2.8012    7.5093    0.2440 C   0  0  0  0  0  0
   -1.7296    6.9399    1.1876 C   0  0  0  0  0  0
   -1.6968    5.3988    1.1744 C   0  0  0  0  0  0
   -4.3139   -1.3835   -0.1602 H   0  0  0  0  0  0
    0.4494   -2.9197   -0.1794 H   0  0  0  0  0  0
   -1.4048   -4.5378   -0.2871 H   0  0  0  0  0  0
   -3.7356   -3.7899   -0.2775 H   0  0  0  0  0  0
   -3.0310    1.1877    0.0032 H   0  0  0  0  0  0
   -2.4878    2.9102   -0.6358 H   0  0  0  0  0  0
   -0.6284    5.0891   -0.6256 H   0  0  0  0  0  0
   -2.3857    5.1186   -2.2621 H   0  0  0  0  0  0
   -3.6130    5.0907   -1.0107 H   0  0  0  0  0  0
   -1.6829    7.3641   -1.5974 H   0  0  0  0  0  0
   -3.4109    7.3670   -1.8296 H   0  0  0  0  0  0
   -2.7574    8.5992    0.2457 H   0  0  0  0  0  0
   -3.7937    7.2422    0.6109 H   0  0  0  0  0  0
   -0.7508    7.3230    0.8948 H   0  0  0  0  0  0
   -1.9017    7.2978    2.2034 H   0  0  0  0  0  0
   -2.6082    5.0403    1.6555 H   0  0  0  0  0  0
   -0.8616    5.0578    1.7875 H   0  0  0  0  0  0
    4.4428   -2.8222    0.9371 O   0  0  0  0  0  0
    4.5037   -1.4826    1.3809 C   0  0  0  0  0  0
    3.4843   -0.6478    0.6381 C   0  0  0  0  0  0
    3.6169    0.4191   -0.2397 C   0  0  0  0  0  0
    2.3384    0.8301   -0.6287 C   0  0  0  0  0  0
    1.4068    0.0248    0.0140 C   0  0  0  0  0  0
    2.1333   -0.8565    0.7777 N   0  0  0  0  0  0
    1.7265   -1.5717    1.3630 H   0  0  0  0  0  0
    5.1052   -3.3314    1.4098 H   0  0  0  0  0  0
    4.3319   -1.4605    2.4574 H   0  0  0  0  0  0
    5.5167   -1.1120    1.2211 H   0  0  0  0  0  0
    4.5483    0.8557   -0.5688 H   0  0  0  0  0  0
    2.1136    1.6372   -1.3104 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 45  1  0  0  0
 37 46  1  0  0  0
 38 42  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 39 47  1  0  0  0
 40 41  2  0  0  0
 40 48  1  0  0  0
 41 42  1  0  0  0
 42 43  1  0  0  0
M  END
> <s_m_entry_id>
7490

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34122.5916836047

> <r_psp_Prime_Solv_GB>
-5193.54312363214

> <r_psp_Prime_Coulomb>
-26473.2810315408

> <r_psp_Prime_vdW>
-4054.34119668493

> <r_psp_Prime_Covalent>
4421.1558370034

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.64671828682

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.682916475847

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.549206971918

> <r_psp_Prime_Bond_SGB>
49978.4892970227

> <r_psp_Prime_Angle_Covalent>
2224.85747230946

> <r_psp_Prime_Angle_SGB>
-21649.6414416712

> <r_psp_Prime_Torsion_Covalent>
1728.74915772202

> <r_psp_Prime_NB14_LJ>
4236.83503000034

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25570.1197187837

> <r_psp_Prime_NB14_SGB>
-15627.2728003659

> <r_psp_Prime_NBShort_LJ>
-7876.05188197273

> <r_psp_Prime_NBShort_Lipo>
-2175.64671828682

> <r_psp_Prime_NBShort_Elec>
-53063.5657312335

> <r_psp_Prime_NBShort_SGB>
18020.8163486552

> <r_psp_Prime_NBLong_LJ>
-415.124344712536

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1020.16498090901

> <r_psp_Prime_NBLong_SGB>
-1165.44670630392

> <r_psp_Prime_Self_SGB>
-34750.4878209691

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
414

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W09IXVtDSDJdYzFbY0hdW2NIXWMoW25IXTEpLWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
33.907392

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,4358593-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
279

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.43237868071495

> <r_i_glide_ligand_efficiency>
-0.337295147228598

> <r_i_glide_ligand_efficiency_sa>
-0.986256992451327

> <r_i_glide_ligand_efficiency_ln>
-1.99872644532703

> <r_i_glide_gscore>
-8.43237868071495

> <r_i_glide_evdw>
-39.7944297790527

> <r_i_glide_ecoul>
-4.71292018890381

> <r_i_glide_energy>
-44.5073499679565

> <r_i_glide_einternal>
3.52781558036804

> <r_i_glide_emodel>
-63.9352300228432

> <i_i_glide_confnum>
5

> <i_i_glide_posenum>
290

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
4358593

> <s_rge_R1_s_m_title>
4358593

> <s_rge_R1_s_m_entry_id>
16184

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.143

> <s_rge_R1_s_m_smiles>
[*]c1ccc([nH]1)CO

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
80

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
143

> <r_rge_R1_r_sd_MW>
97.1152

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
36.02

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.1186

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCc1ccc[nH]1

> <i_rge_R1_i_sd_canvasUID>
89

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCc1ccc[nH]1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
b99c3b4f7306df82bcd4efcd6b33b8432bec0417ac0ff5e84bc161c0

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-39.1378051998181

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-2.32172006985638

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.73071901759067

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.585311392665744

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.756633984327

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
24.4714657007298

> <r_psp_MMGBSA_dG_Bind_vdW>
-42.6763244712015

> <r_psp_Lig_Strain_Energy>
8.17668505144459

> <r_psp_Lig_Strain_Coulomb>
1.78888886041437

> <r_psp_Lig_Strain_Covalent>
5.73091988570347

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0654414880800869

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.149585191234706

> <r_psp_Lig_Strain_vdW>
0.441849626012035

> <r_psp_Ligand_Energy>
11.7971623289221

> <r_psp_Ligand_Coulomb>
-12.0434975279401

> <r_psp_Ligand_Covalent>
25.0185921643969

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.36545196501739

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.4628089702781

> <r_psp_Ligand_vdW>
11.6503286277607

> <r_psp_Complex_Energy>
-34122.5916836047

> <r_psp_Complex_Coulomb>
-26473.2810315408

> <r_psp_Complex_Covalent>
4421.1558370034

> <r_psp_Complex_Hbond>
-550.682916475847

> <r_psp_Complex_Lipo>
-2175.64671828682

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5193.54312363214

> <r_psp_Complex_vdW>
-4054.34119668493

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-47.314490251214

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.11060893031026

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.585311392665517

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.822075472402

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
24.3218805094966

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-43.1181740972179

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.56551220799272

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.34826831198909

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.2768326977343

> <r_i_glide_lipo>
-4.10141730222934

> <r_i_glide_hbond>
-0.32

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.14429947850392

> <r_i_glide_erotb>
0.829997617306513

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1184

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   337.421

> <r_qp_dipole>
     5.785

> <r_qp_SASA>
   657.073

> <r_qp_FOSA>
   296.377

> <r_qp_FISA>
   108.424

> <r_qp_PISA>
   252.272

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1130.826

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0295990

> <r_qp_ACxDN^.5/SA>
   0.0127840

> <r_qp_glob>
   0.7988809

> <r_qp_QPpolrz>
    38.942

> <r_qp_QPlogPC16>
    12.168

> <r_qp_QPlogPoct>
    21.103

> <r_qp_QPlogPw>
    12.867

> <r_qp_QPlogPo/w>
     3.540

> <r_qp_QPlogS>
    -5.490

> <r_qp_CIQPlogS>
    -4.887

> <r_qp_QPlogHERG>
    -5.989

> <r_qp_QPPCaco>
   928.360

> <r_qp_QPlogBB>
    -0.810

> <r_qp_QPPMDCK>
   456.515

> <r_qp_QPlogKp>
    -2.245

> <r_qp_IP(eV)>
     7.972

> <r_qp_EA(eV)>
     0.498

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.423

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    81.908

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00621217115454963

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,4358593
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
   -3.3130   -1.6877    0.1210 C   0  0  0  0  0  0
   -2.2506   -0.7784    0.0716 C   0  0  0  0  0  0
   -0.8877   -1.1893    0.0622 C   0  0  0  0  0  0
   -0.6073   -2.5670    0.1096 C   0  0  0  0  0  0
   -1.6624   -3.4762    0.1599 C   0  0  0  0  0  0
   -2.9849   -3.0424    0.1650 C   0  0  0  0  0  0
   -0.0763    0.0019    0.0060 C   0  0  0  0  0  0
   -0.9555    1.0950   -0.0059 C   0  0  0  0  0  0
   -2.2420    0.5951    0.0185 N   0  0  0  0  0  0
   -0.6677    2.5098   -0.1392 C   0  0  0  0  0  0
   -1.6427    3.3307    0.3025 N   0  0  0  0  0  0
    0.3967    2.9105   -0.6115 O   0  0  0  0  0  0
   -1.6131    4.7943    0.2652 C   0  0  0  0  0  0
   -1.6873    5.4142   -1.1561 C   0  0  0  0  0  0
   -1.7090    6.9556   -1.1602 C   0  0  0  0  0  0
   -2.7802    7.5279   -0.2180 C   0  0  0  0  0  0
   -2.6132    6.9850    1.2103 C   0  0  0  0  0  0
   -2.6118    5.4442    1.2535 C   0  0  0  0  0  0
   -4.3435   -1.3645    0.1259 H   0  0  0  0  0  0
    0.4118   -2.9241    0.1101 H   0  0  0  0  0  0
   -1.4505   -4.5349    0.1962 H   0  0  0  0  0  0
   -3.7776   -3.7752    0.2045 H   0  0  0  0  0  0
   -3.0488    1.2014   -0.0099 H   0  0  0  0  0  0
   -2.5077    2.9171    0.6170 H   0  0  0  0  0  0
   -0.6325    5.0862    0.6501 H   0  0  0  0  0  0
   -0.8518    5.0710   -1.7677 H   0  0  0  0  0  0
   -2.5987    5.0648   -1.6438 H   0  0  0  0  0  0
   -0.7282    7.3301   -0.8624 H   0  0  0  0  0  0
   -1.8753    7.3203   -2.1747 H   0  0  0  0  0  0
   -2.7242    8.6171   -0.2103 H   0  0  0  0  0  0
   -3.7730    7.2754   -0.5936 H   0  0  0  0  0  0
   -1.6786    7.3583    1.6316 H   0  0  0  0  0  0
   -3.4083    7.3718    1.8489 H   0  0  0  0  0  0
   -3.6199    5.1040    1.0104 H   0  0  0  0  0  0
   -2.4036    5.1136    2.2723 H   0  0  0  0  0  0
    5.5625   -1.7329   -0.0647 O   0  0  0  0  0  0
    4.8353   -1.0943   -1.0933 C   0  0  0  0  0  0
    3.5470   -0.5267   -0.5393 C   0  0  0  0  0  0
    2.2134   -0.8275   -0.7929 C   0  0  0  0  0  0
    1.3851    0.0084   -0.0267 C   0  0  0  0  0  0
    2.2442    0.8221    0.6996 C   0  0  0  0  0  0
    3.5345    0.4957    0.3763 N   0  0  0  0  0  0
    4.3578    0.9375    0.7596 H   0  0  0  0  0  0
    6.3642   -2.1031   -0.4416 H   0  0  0  0  0  0
    5.4590   -0.3166   -1.5354 H   0  0  0  0  0  0
    4.6434   -1.8227   -1.8816 H   0  0  0  0  0  0
    1.8692   -1.5880   -1.4781 H   0  0  0  0  0  0
    2.0469    1.6074    1.4145 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 45  1  0  0  0
 37 46  1  0  0  0
 38 42  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 39 47  1  0  0  0
 40 41  2  0  0  0
 41 42  1  0  0  0
 41 48  1  0  0  0
 42 43  1  0  0  0
M  END
> <s_m_entry_id>
7414

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34129.4503103273

> <r_psp_Prime_Solv_GB>
-5186.52957090966

> <r_psp_Prime_Coulomb>
-26480.2515989319

> <r_psp_Prime_vdW>
-4058.59754916218

> <r_psp_Prime_Covalent>
4418.45408424097

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.27240426342

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-551.000737313545

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.398427938959

> <r_psp_Prime_Bond_SGB>
49974.3268908583

> <r_psp_Prime_Angle_Covalent>
2223.94396558436

> <r_psp_Prime_Angle_SGB>
-21651.127981152

> <r_psp_Prime_Torsion_Covalent>
1727.11169071765

> <r_psp_Prime_NB14_LJ>
4238.69231669759

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25559.0691208498

> <r_psp_Prime_NB14_SGB>
-15621.5158301131

> <r_psp_Prime_NBShort_LJ>
-7882.48520195913

> <r_psp_Prime_NBShort_Lipo>
-2175.27240426342

> <r_psp_Prime_NBShort_Elec>
-53055.2786667639

> <r_psp_Prime_NBShort_SGB>
18018.3730070993

> <r_psp_Prime_NBLong_LJ>
-414.804663900644

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1015.95794698216

> <r_psp_Prime_NBLong_SGB>
-1160.70293050306

> <r_psp_Prime_Self_SGB>
-34745.8827270991

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
338

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKFtjSF1bbkhdMylbY0hdYzNbQ0gyXVtPSF0pYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.965345

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,4358593-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
278

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.97749521918315

> <r_i_glide_ligand_efficiency>
-0.359099808767326

> <r_i_glide_ligand_efficiency_sa>
-1.05001420949789

> <r_i_glide_ligand_efficiency_ln>
-2.12793540076843

> <r_i_glide_gscore>
-8.97749521918315

> <r_i_glide_evdw>
-43.893180847168

> <r_i_glide_ecoul>
-2.59283208847046

> <r_i_glide_energy>
-46.4860129356384

> <r_i_glide_einternal>
3.14555764198303

> <r_i_glide_emodel>
-68.7005585539009

> <i_i_glide_confnum>
220

> <i_i_glide_posenum>
118

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
4358593

> <s_rge_R1_s_m_title>
4358593

> <s_rge_R1_s_m_entry_id>
16183

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.143

> <s_rge_R1_s_m_smiles>
[*]c1cc(CO)[nH]c1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
80

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
143

> <r_rge_R1_r_sd_MW>
97.1152

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
36.02

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.1186

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCc1ccc[nH]1

> <i_rge_R1_i_sd_canvasUID>
89

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCc1ccc[nH]1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
52cf72ad9400757ce6418421a36a9775be2121893f78ecc5ab940ab2

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-40.9320486281722

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-8.56827488645649

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.64495144253942

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.903132230364463

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.9908332795012

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
34.8615605825771

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.9763202568761

> <r_psp_Lig_Strain_Energy>
7.05274144817025

> <r_psp_Lig_Strain_Coulomb>
0.686683624326449

> <r_psp_Lig_Strain_Covalent>
2.64515231065297

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0862421897253132

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.640634781684923

> <r_psp_Lig_Strain_vdW>
2.9940285417806

> <r_psp_Ligand_Energy>
6.73277903465896

> <r_psp_Ligand_Coulomb>
-12.7675101024606

> <r_psp_Ligand_Covalent>
25.4026069770173

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.75693864643665

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-14.8393511296478

> <r_psp_Ligand_vdW>
10.6939719361867

> <r_psp_Complex_Energy>
-34129.4503103273

> <r_psp_Complex_Coulomb>
-26480.2515989319

> <r_psp_Complex_Covalent>
4418.45408424097

> <r_psp_Complex_Hbond>
-551.000737313545

> <r_psp_Complex_Lipo>
-2175.27240426342

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5186.52957090966

> <r_psp_Complex_vdW>
-4058.59754916218

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-47.9847900762907

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-9.25495851082451

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.903132230364236

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.0770754692212

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
34.2209258008934

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.9703487986612

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.63728194512689

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.45592291769033

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.70212215939087

> <r_i_glide_lipo>
-4.92786129408012

> <r_i_glide_hbond>
-0.32

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.97604768678057

> <r_i_glide_erotb>
0.829997617306513

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
332

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   337.421

> <r_qp_dipole>
     2.999

> <r_qp_SASA>
   652.042

> <r_qp_FOSA>
   294.068

> <r_qp_FISA>
   124.648

> <r_qp_PISA>
   233.326

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1124.605

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0079991

> <r_qp_ACxDN^.5/SA>
   0.0128826

> <r_qp_glob>
   0.8020899

> <r_qp_QPpolrz>
    38.513

> <r_qp_QPlogPC16>
    12.086

> <r_qp_QPlogPoct>
    20.717

> <r_qp_QPlogPw>
    12.836

> <r_qp_QPlogPo/w>
     3.369

> <r_qp_QPlogS>
    -5.404

> <r_qp_CIQPlogS>
    -4.887

> <r_qp_QPlogHERG>
    -5.847

> <r_qp_QPPCaco>
   651.424

> <r_qp_QPlogBB>
    -0.969

> <r_qp_QPPMDCK>
   311.285

> <r_qp_QPlogKp>
    -2.611

> <r_qp_IP(eV)>
     7.892

> <r_qp_EA(eV)>
     0.238

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.409

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    84.026

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00325815395346557

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,4927271
                    3D
 Structure written by MMmdl.
 51 53  0  0  1  0            999 V2000
    3.9601   -0.6178    4.5151 C   0  0  0  0  0  0
    3.3865   -0.9232    3.2757 C   0  0  0  0  0  0
    2.6943    0.0444    2.4933 C   0  0  0  0  0  0
    2.5851    1.3548    2.9922 C   0  0  0  0  0  0
    3.1545    1.6620    4.2265 C   0  0  0  0  0  0
    3.8272    0.6948    4.9681 C   0  0  0  0  0  0
    2.2459   -0.6165    1.2947 C   0  0  0  0  0  0
    2.6657   -1.9512    1.3729 C   0  0  0  0  0  0
    3.3354   -2.1035    2.5703 N   0  0  0  0  0  0
    2.3871   -3.0567    0.4812 C   0  0  0  0  0  0
    3.2747   -4.0701    0.5414 N   0  0  0  0  0  0
    1.4124   -3.0451   -0.2716 O   0  0  0  0  0  0
    3.2079   -5.3117   -0.2324 C   0  0  0  0  0  0
    4.5760   -6.0265   -0.3513 C   0  0  0  0  0  0
    4.5178   -7.3488   -1.1417 C   0  0  0  0  0  0
    3.4191   -8.2893   -0.6212 C   0  0  0  0  0  0
    2.0478   -7.5949   -0.6168 C   0  0  0  0  0  0
    2.0614   -6.2742    0.1777 C   0  0  0  0  0  0
    4.4820   -1.3586    5.1028 H   0  0  0  0  0  0
    2.0646    2.1169    2.4309 H   0  0  0  0  0  0
    3.0719    2.6665    4.6150 H   0  0  0  0  0  0
    4.2559    0.9687    5.9209 H   0  0  0  0  0  0
    3.7124   -2.9944    2.8593 H   0  0  0  0  0  0
    4.0162   -4.0158    1.2237 H   0  0  0  0  0  0
    2.9750   -5.0164   -1.2590 H   0  0  0  0  0  0
    5.3089   -5.3634   -0.8138 H   0  0  0  0  0  0
    4.9435   -6.2541    0.6507 H   0  0  0  0  0  0
    4.3382   -7.1318   -2.1959 H   0  0  0  0  0  0
    5.4857   -7.8497   -1.0973 H   0  0  0  0  0  0
    3.3775   -9.1894   -1.2359 H   0  0  0  0  0  0
    3.6665   -8.6202    0.3888 H   0  0  0  0  0  0
    1.7426   -7.3928   -1.6447 H   0  0  0  0  0  0
    1.2941   -8.2669   -0.2043 H   0  0  0  0  0  0
    2.1704   -6.5203    1.2354 H   0  0  0  0  0  0
    1.0931   -5.7843    0.0666 H   0  0  0  0  0  0
   -2.1562    1.2649    0.0282 C   0  0  0  0  0  0
   -0.6450    1.2778   -0.2482 C   0  0  1  0  0  0
   -0.1188    2.5081    0.2130 O   0  0  0  0  0  0
    0.0807    0.0935    0.4362 C   0  0  0  0  0  0
    1.5439    0.0608    0.3212 N   0  0  0  0  0  0
    2.0814    0.0694   -1.0378 C   0  0  0  0  0  0
   -2.6110    0.3400   -0.3283 H   0  0  0  0  0  0
   -2.6592    2.0915   -0.4753 H   0  0  0  0  0  0
   -2.3700    1.3462    1.0948 H   0  0  0  0  0  0
   -0.5065    1.2340   -1.3281 H   0  0  0  0  0  0
    0.8300    2.5040    0.0661 H   0  0  0  0  0  0
   -0.1616    0.1520    1.4994 H   0  0  0  0  0  0
   -0.3248   -0.8618    0.1001 H   0  0  0  0  0  0
    3.1199    0.4014   -1.0539 H   0  0  0  0  0  0
    1.5479    0.7870   -1.6572 H   0  0  0  0  0  0
    1.9438   -0.8859   -1.5430 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 45  1  0  0  0
 38 46  1  0  0  0
 39 40  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 41 49  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
M  END
> <s_m_entry_id>
7280

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34134.9850974159

> <r_psp_Prime_Solv_GB>
-5191.28772482556

> <r_psp_Prime_Coulomb>
-26487.2009528351

> <r_psp_Prime_vdW>
-4052.68659817412

> <r_psp_Prime_Covalent>
4420.50787936997

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.26608708056

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.799079882949

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
469.112019579314

> <r_psp_Prime_Bond_SGB>
49971.371775735

> <r_psp_Prime_Angle_Covalent>
2225.53915265328

> <r_psp_Prime_Angle_SGB>
-21654.1229718499

> <r_psp_Prime_Torsion_Covalent>
1725.85670713738

> <r_psp_Prime_NB14_LJ>
4238.49470549357

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25533.9537982331

> <r_psp_Prime_NB14_SGB>
-15613.2606036633

> <r_psp_Prime_NBShort_LJ>
-7876.35514550316

> <r_psp_Prime_NBShort_Lipo>
-2177.26608708056

> <r_psp_Prime_NBShort_Elec>
-53035.3456813

> <r_psp_Prime_NBShort_SGB>
18013.0678424555

> <r_psp_Prime_NBLong_LJ>
-414.826158164527

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1014.19093023187

> <r_psp_Prime_NBLong_SGB>
-1166.68942774537

> <r_psp_Prime_Self_SGB>
-34741.6543397576

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
204

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oW0NIM10pW0NIMl1bQ0BASF0oW0NIM10pW09IXSljKFtuSF0yKUMoPU8pW05IXVtDSF0zW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTM=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0014

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0014

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.889036

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,4927271-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2249

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-8.57351138592566

> <r_i_glide_ligand_efficiency>
-0.357229641080236

> <r_i_glide_ligand_efficiency_sa>
-1.03042859160649

> <r_i_glide_ligand_efficiency_ln>
-2.05203468745439

> <r_i_glide_gscore>
-8.57351138592566

> <r_i_glide_evdw>
-39.1096420288086

> <r_i_glide_ecoul>
-0.820537030696869

> <r_i_glide_energy>
-39.9301790595055

> <r_i_glide_einternal>
4.59854364395142

> <r_i_glide_emodel>
-60.0184034557039

> <i_i_glide_confnum>
186

> <i_i_glide_posenum>
12

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
4927271

> <s_rge_R1_s_m_title>
4927271

> <s_rge_R1_s_m_entry_id>
17826

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.927

> <s_rge_R1_s_m_smiles>
[*]N(C)C[C@H](C)O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
764

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
927

> <r_rge_R1_r_sd_MW>
89.1362

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
32.26

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.3777

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
C[C@H](O)CNC

> <i_rge_R1_i_sd_canvasUID>
868

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
C[C@H](O)CNC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
2a55cf94f6ed0efc273af27e21e0f1f93b2c843a815ed705bbfabbf8

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-41.7919729106434

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-0.815628178221232

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.37264388448148

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.701474799768221

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.869131773853

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
21.71270453957

> <r_psp_MMGBSA_dG_Bind_vdW>
-41.4910865827596

> <r_psp_Lig_Strain_Energy>
11.0752113395188

> <r_psp_Lig_Strain_Coulomb>
2.64122053912332

> <r_psp_Lig_Strain_Covalent>
3.37284475259336

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.444089106145577

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.825105467212182

> <r_psp_Lig_Strain_vdW>
5.44216240886874

> <r_psp_Ligand_Energy>
2.05791622855739

> <r_psp_Ligand_Coulomb>
-27.4695107138879

> <r_psp_Ligand_Covalent>
26.7287096640833

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.87232296922793

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-6.44864900254424

> <r_psp_Ligand_vdW>
12.1196892501341

> <r_psp_Complex_Energy>
-34134.9850974159

> <r_psp_Complex_Coulomb>
-26487.2009528351

> <r_psp_Complex_Covalent>
4420.50787936997

> <r_psp_Complex_Hbond>
-550.799079882949

> <r_psp_Complex_Lipo>
-2177.26608708056

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5191.28772482556

> <r_psp_Complex_vdW>
-4052.68659817412

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-52.8671842501135

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.45684871738194

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.701474799767993

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.3132208799934

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
22.5378100067837

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.9332489916333

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.74133220461014

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.61199830691521

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.0027368261943

> <r_i_glide_lipo>
-5.00135290745658

> <r_i_glide_hbond>
-0.196013444188467

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.33665637971801

> <r_i_glide_erotb>
1.03907400148235

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
937

> <s_rge_R1_s_st_Chirality_1>
2_S_3_4_1_10

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   329.441

> <r_qp_dipole>
     7.351

> <r_qp_SASA>
   650.609

> <r_qp_FOSA>
   414.258

> <r_qp_FISA>
    73.985

> <r_qp_PISA>
   162.366

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1139.001

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.200

> <r_qp_dip^2/V>
   0.0474469

> <r_qp_ACxDN^.5/SA>
   0.0138434

> <r_qp_glob>
   0.8107014

> <r_qp_QPpolrz>
    37.127

> <r_qp_QPlogPC16>
    11.138

> <r_qp_QPlogPoct>
    19.464

> <r_qp_QPlogPw>
    11.085

> <r_qp_QPlogPo/w>
     3.059

> <r_qp_QPlogS>
    -3.806

> <r_qp_CIQPlogS>
    -3.172

> <r_qp_QPlogHERG>
    -6.096

> <r_qp_QPPCaco>
   491.135

> <r_qp_QPlogBB>
    -0.150

> <r_qp_QPPMDCK>
   253.778

> <r_qp_QPlogKp>
    -3.798

> <r_qp_IP(eV)>
     8.168

> <r_qp_EA(eV)>
     0.458

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.325

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    93.024

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    71.503

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00820250366532077

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,5759047
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.4105    1.6916   -0.0191 C   0  0  0  0  0  0
   -2.3225    0.8117   -0.0023 C   0  0  0  0  0  0
   -0.9751    1.2545   -0.1131 C   0  0  0  0  0  0
   -0.7356    2.6335   -0.2459 C   0  0  0  0  0  0
   -1.8155    3.5142   -0.2650 C   0  0  0  0  0  0
   -3.1229    3.0497   -0.1540 C   0  0  0  0  0  0
   -0.1221    0.0938   -0.0535 C   0  0  0  0  0  0
   -0.9689   -1.0170    0.0699 C   0  0  0  0  0  0
   -2.2689   -0.5553    0.1169 N   0  0  0  0  0  0
   -0.6230   -2.4181    0.2187 C   0  0  0  0  0  0
   -1.6391   -3.2821    0.0156 N   0  0  0  0  0  0
    0.5222   -2.7754    0.4966 O   0  0  0  0  0  0
   -1.5594   -4.7403    0.1244 C   0  0  0  0  0  0
   -1.3419   -5.2785    1.5645 C   0  0  0  0  0  0
   -1.3189   -6.8173    1.6548 C   0  0  0  0  0  0
   -2.5323   -7.4627    0.9664 C   0  0  0  0  0  0
   -2.6550   -7.0000   -0.4942 C   0  0  0  0  0  0
   -2.7083   -5.4646   -0.6178 C   0  0  0  0  0  0
   -4.4298    1.3447    0.0675 H   0  0  0  0  0  0
    0.2717    3.0125   -0.3320 H   0  0  0  0  0  0
   -1.6352    4.5744   -0.3668 H   0  0  0  0  0  0
   -3.9358    3.7608   -0.1720 H   0  0  0  0  0  0
   -3.0527   -1.1817    0.2276 H   0  0  0  0  0  0
   -2.5607   -2.9050   -0.1475 H   0  0  0  0  0  0
   -0.6623   -5.0356   -0.4260 H   0  0  0  0  0  0
   -0.4141   -4.8863    1.9833 H   0  0  0  0  0  0
   -2.1517   -4.9174    2.2003 H   0  0  0  0  0  0
   -0.4028   -7.1909    1.1949 H   0  0  0  0  0  0
   -1.2788   -7.1257    2.7003 H   0  0  0  0  0  0
   -2.4471   -8.5494    1.0057 H   0  0  0  0  0  0
   -3.4428   -7.2072    1.5106 H   0  0  0  0  0  0
   -1.8059   -7.3787   -1.0655 H   0  0  0  0  0  0
   -3.5443   -7.4388   -0.9481 H   0  0  0  0  0  0
   -3.6610   -5.1306   -0.2032 H   0  0  0  0  0  0
   -2.7088   -5.1890   -1.6735 H   0  0  0  0  0  0
    1.3973    0.1455   -0.1272 C   0  0  0  0  0  0
    1.9915    0.5733    1.1317 N   0  0  0  0  0  0
    2.1369   -0.1933    2.2656 C   0  0  0  0  0  0
    2.7419    0.5682    3.2530 C   0  0  0  0  0  0
    2.9757    1.8345    2.7134 C   0  0  0  0  0  0
    2.5082    1.8188    1.4085 C   0  0  0  0  0  0
    1.8413   -0.8139   -0.3909 H   0  0  0  0  0  0
    1.7220    0.8328   -0.9099 H   0  0  0  0  0  0
    1.7950   -1.2176    2.2752 H   0  0  0  0  0  0
    2.9866    0.2424    4.2533 H   0  0  0  0  0  0
    3.4357    2.6707    3.2189 H   0  0  0  0  0  0
    2.4994    2.5911    0.6534 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 44  1  0  0  0
 39 40  1  0  0  0
 39 45  1  0  0  0
 40 41  2  0  0  0
 40 46  1  0  0  0
 41 47  1  0  0  0
M  END
> <s_m_entry_id>
7952

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34117.7292318474

> <r_psp_Prime_Solv_GB>
-5193.23059943745

> <r_psp_Prime_Coulomb>
-26462.3089569242

> <r_psp_Prime_vdW>
-4060.79077044628

> <r_psp_Prime_Covalent>
4416.55829950623

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2171.60706547494

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.097605083181

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.3265333706

> <r_psp_Prime_Bond_SGB>
49969.6989961864

> <r_psp_Prime_Angle_Covalent>
2224.86641442534

> <r_psp_Prime_Angle_SGB>
-21648.4807823139

> <r_psp_Prime_Torsion_Covalent>
1724.36535171028

> <r_psp_Prime_NB14_LJ>
4238.00089058791

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25580.9948794527

> <r_psp_Prime_NB14_SGB>
-15626.7156834508

> <r_psp_Prime_NBShort_LJ>
-7883.72734488401

> <r_psp_Prime_NBShort_Lipo>
-2171.60706547494

> <r_psp_Prime_NBShort_Elec>
-53064.3451260634

> <r_psp_Prime_NBShort_SGB>
18020.1821614976

> <r_psp_Prime_NBLong_LJ>
-415.064316150184

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1021.04128968644

> <r_psp_Prime_NBLong_SGB>
-1166.07126580412

> <r_psp_Prime_Self_SGB>
-34741.8440255527

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
876

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1uMVtDSDJdYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
33.109688

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,5759047-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1508

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.30384708971308

> <r_i_glide_ligand_efficiency>
-0.345993628738045

> <r_i_glide_ligand_efficiency_sa>
-0.998018323695841

> <r_i_glide_ligand_efficiency_ln>
-1.98749164728247

> <r_i_glide_gscore>
-8.30384708971308

> <r_i_glide_evdw>
-43.1961479187012

> <r_i_glide_ecoul>
-0.591116011142731

> <r_i_glide_energy>
-43.7872639298439

> <r_i_glide_einternal>
2.40838956832886

> <r_i_glide_emodel>
-63.5346895973038

> <i_i_glide_confnum>
62

> <i_i_glide_posenum>
154

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
5759047

> <s_rge_R1_s_m_title>
5759047

> <s_rge_R1_s_m_entry_id>
17230

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.641

> <s_rge_R1_s_m_smiles>
[*]Cn1cccc1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
513

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
641

> <r_rge_R1_r_sd_MW>
81.1158

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
4.93

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.765

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cn1cccc1

> <i_rge_R1_i_sd_canvasUID>
582

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cn1cccc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
9d45fce763b1f069b324a5592836d0f14034bcc669579772b648389e

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-38.3915505492623

> <r_psp_MMGBSA_dG_Bind_Coulomb>
4.7381678285783

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.20578212554938

> <r_psp_MMGBSA_dG_Bind_Hbond>
-2.27373675443232e-013

> <r_psp_MMGBSA_dG_Bind_Lipo>
-19.8584069032804

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
22.4869865907231

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.964080190744

> <r_psp_Lig_Strain_Energy>
4.89166063572057

> <r_psp_Lig_Strain_Coulomb>
1.07857601496729

> <r_psp_Lig_Strain_Covalent>
2.2059829936623

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0386161902868092

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.25764028925046

> <r_psp_Lig_Strain_vdW>
1.82612572605462

> <r_psp_Ligand_Energy>
15.9133594356785

> <r_psp_Ligand_Coulomb>
-8.13131080978253

> <r_psp_Ligand_Covalent>
23.9459915592696

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.22402623417575

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.16580566558379

> <r_psp_Ligand_vdW>
10.4885105859509

> <r_psp_Complex_Energy>
-34117.7292318474

> <r_psp_Complex_Coulomb>
-26462.3089569242

> <r_psp_Complex_Covalent>
4416.55829950623

> <r_psp_Complex_Hbond>
-550.097605083181

> <r_psp_Complex_Lipo>
-2171.60706547494

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5193.23059943745

> <r_psp_Complex_vdW>
-4060.79077044628

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-43.2832111849348

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
3.65959181357175

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-19.897023093562

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
22.7446268799749

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.7902059168032

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.5996479395526

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.39947190932889

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.188859719901

> <r_i_glide_lipo>
-4.22860394885209

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.73116154748355

> <r_i_glide_erotb>
0.904393204229029

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1386

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   321.421

> <r_qp_dipole>
     8.753

> <r_qp_SASA>
   629.925

> <r_qp_FOSA>
   273.533

> <r_qp_FISA>
    45.052

> <r_qp_PISA>
   311.340

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1096.757

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0698566

> <r_qp_ACxDN^.5/SA>
   0.0067352

> <r_qp_glob>
   0.8164878

> <r_qp_QPpolrz>
    38.143

> <r_qp_QPlogPC16>
    11.347

> <r_qp_QPlogPoct>
    17.661

> <r_qp_QPlogPw>
     8.661

> <r_qp_QPlogPo/w>
     4.741

> <r_qp_QPlogS>
    -5.802

> <r_qp_CIQPlogS>
    -5.229

> <r_qp_QPlogHERG>
    -5.986

> <r_qp_QPPCaco>
  3704.033

> <r_qp_QPlogBB>
    -0.128

> <r_qp_QPPMDCK>
  2037.137

> <r_qp_QPlogKp>
    -0.869

> <r_qp_IP(eV)>
     8.450

> <r_qp_EA(eV)>
     0.689

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.752

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    49.041

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0685081664423876

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,5759047
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.2831   -1.6893   -0.1387 C   0  0  0  0  0  0
   -2.2280   -0.7729   -0.0677 C   0  0  0  0  0  0
   -0.8626   -1.1748   -0.0332 C   0  0  0  0  0  0
   -0.5720   -2.5503   -0.0818 C   0  0  0  0  0  0
   -1.6197   -3.4664   -0.1556 C   0  0  0  0  0  0
   -2.9449   -3.0416   -0.1817 C   0  0  0  0  0  0
   -0.0612    0.0217    0.0467 C   0  0  0  0  0  0
   -0.9477    1.1088    0.0389 C   0  0  0  0  0  0
   -2.2298    0.6005   -0.0122 N   0  0  0  0  0  0
   -0.6730    2.5252    0.1802 C   0  0  0  0  0  0
   -1.6357    3.3385   -0.3001 N   0  0  0  0  0  0
    0.3708    2.9335    0.6909 O   0  0  0  0  0  0
   -1.6174    4.8024   -0.2668 C   0  0  0  0  0  0
   -2.5839    5.4413   -1.2936 C   0  0  0  0  0  0
   -2.5990    6.9821   -1.2556 C   0  0  0  0  0  0
   -2.8237    7.5270    0.1638 C   0  0  0  0  0  0
   -1.7812    6.9684    1.1455 C   0  0  0  0  0  0
   -1.7458    5.4274    1.1486 C   0  0  0  0  0  0
   -4.3158   -1.3735   -0.1602 H   0  0  0  0  0  0
    0.4493   -2.9004   -0.0645 H   0  0  0  0  0  0
   -1.4003   -4.5235   -0.1931 H   0  0  0  0  0  0
   -3.7320   -3.7793   -0.2378 H   0  0  0  0  0  0
   -3.0409    1.2014    0.0014 H   0  0  0  0  0  0
   -2.4837    2.9180   -0.6498 H   0  0  0  0  0  0
   -0.6255    5.0996   -0.6170 H   0  0  0  0  0  0
   -2.3352    5.1093   -2.3027 H   0  0  0  0  0  0
   -3.5975    5.0938   -1.0867 H   0  0  0  0  0  0
   -1.6522    7.3621   -1.6428 H   0  0  0  0  0  0
   -3.3725    7.3610   -1.9246 H   0  0  0  0  0  0
   -2.7794    8.6167    0.1548 H   0  0  0  0  0  0
   -3.8265    7.2644    0.5042 H   0  0  0  0  0  0
   -0.7943    7.3509    0.8798 H   0  0  0  0  0  0
   -1.9861    7.3352    2.1521 H   0  0  0  0  0  0
   -2.6703    5.0723    1.6064 H   0  0  0  0  0  0
   -0.9286    5.0942    1.7896 H   0  0  0  0  0  0
    4.7549    1.2557   -0.7349 C   0  0  0  0  0  0
    3.5682    0.5782   -0.2455 N   0  0  0  0  0  0
    2.2683    0.8720   -0.5808 C   0  0  0  0  0  0
    1.3981    0.0418    0.1180 C   0  0  0  0  0  0
    2.2119   -0.7853    0.9044 C   0  0  0  0  0  0
    3.5336   -0.4353    0.6801 C   0  0  0  0  0  0
    4.5215    2.2958   -0.9655 H   0  0  0  0  0  0
    5.0984    0.7565   -1.6412 H   0  0  0  0  0  0
    5.5451    1.2140    0.0155 H   0  0  0  0  0  0
    2.0631    1.6582   -1.2928 H   0  0  0  0  0  0
    1.8686   -1.5552    1.5797 H   0  0  0  0  0  0
    4.4506   -0.8231    1.0992 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 45  1  0  0  0
 39 40  1  0  0  0
 40 41  2  0  0  0
 40 46  1  0  0  0
 41 47  1  0  0  0
M  END
> <s_m_entry_id>
7957

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34141.2372990193

> <r_psp_Prime_Solv_GB>
-5185.26254656572

> <r_psp_Prime_Coulomb>
-26493.4554550329

> <r_psp_Prime_vdW>
-4063.40558216468

> <r_psp_Prime_Covalent>
4419.8831000331

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2172.64561672122

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.098664580344

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.50722047573

> <r_psp_Prime_Bond_SGB>
49974.8763382648

> <r_psp_Prime_Angle_Covalent>
2224.3996885471

> <r_psp_Prime_Angle_SGB>
-21659.2453188402

> <r_psp_Prime_Torsion_Covalent>
1727.97619101027

> <r_psp_Prime_NB14_LJ>
4236.68436854728

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25528.1566824237

> <r_psp_Prime_NB14_SGB>
-15616.2395765816

> <r_psp_Prime_NBShort_LJ>
-7884.73615539518

> <r_psp_Prime_NBShort_Lipo>
-2172.64561672122

> <r_psp_Prime_NBShort_Elec>
-53039.689861366

> <r_psp_Prime_NBShort_SGB>
18020.1961328832

> <r_psp_Prime_NBLong_LJ>
-415.353795316779

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.07772390951

> <r_psp_Prime_NBLong_SGB>
-1160.82350398685

> <r_psp_Prime_Self_SGB>
-34744.0266183052

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
881

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKFtjSF1bY0hdMylbY0hdbjNbQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
32.162722

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,5759047-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1510

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.59193442635153

> <r_i_glide_ligand_efficiency>
-0.357997267764647

> <r_i_glide_ligand_efficiency_sa>
-1.03264281011565

> <r_i_glide_ligand_efficiency_ln>
-2.05644416640654

> <r_i_glide_gscore>
-8.59193442635153

> <r_i_glide_evdw>
-42.0795288085938

> <r_i_glide_ecoul>
-2.11891555786133

> <r_i_glide_energy>
-44.1984443664551

> <r_i_glide_einternal>
4.70337009429932

> <r_i_glide_emodel>
-61.6567013136503

> <i_i_glide_confnum>
69

> <i_i_glide_posenum>
52

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
5759047

> <s_rge_R1_s_m_title>
5759047

> <s_rge_R1_s_m_entry_id>
17232

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.641

> <s_rge_R1_s_m_smiles>
[*]c1ccn(C)c1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
513

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
641

> <r_rge_R1_r_sd_MW>
81.1158

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
4.93

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.765

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cn1cccc1

> <i_rge_R1_i_sd_canvasUID>
582

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cn1cccc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
b875d14e90dede6ba1a6d066cf5b46556cde2372138c3a822f91b5d6

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-40.9335909010406

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.91247630721773

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.65703556963763

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.001059497163169

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.6735735474354

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
31.7358804850001

> <r_psp_MMGBSA_dG_Bind_vdW>
-50.739397603767

> <r_psp_Lig_Strain_Energy>
5.07952122879678

> <r_psp_Lig_Strain_Coulomb>
2.84031178767964

> <r_psp_Lig_Strain_Covalent>
2.65723643775122

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0855955757693487

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.519874999430854

> <r_psp_Lig_Strain_vdW>
0.0162524270273927

> <r_psp_Ligand_Energy>
-5.052667384462

> <r_psp_Ligand_Coulomb>
-30.6271647826534

> <r_psp_Ligand_Covalent>
26.8195386420502

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.44741083630724

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.4466466881288

> <r_psp_Ligand_vdW>
10.6490162805773

> <r_psp_Complex_Energy>
-34141.2372990193

> <r_psp_Complex_Coulomb>
-26493.4554550329

> <r_psp_Complex_Covalent>
4419.8831000331

> <r_psp_Complex_Hbond>
-550.098664580344

> <r_psp_Complex_Lipo>
-2172.64561672122

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5185.26254656572

> <r_psp_Complex_vdW>
-4063.40558216468

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-46.0131121297891

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.7527880949383

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00105949716294162

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.7591691232001

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
32.2557554844334

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.7556500307992

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.70556628754336

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.55834943131504

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.79728662271249

> <r_i_glide_lipo>
-4.24589423805147

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.64774097757439

> <r_i_glide_erotb>
0.723514563383224

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
904

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   321.421

> <r_qp_dipole>
     4.575

> <r_qp_SASA>
   642.576

> <r_qp_FOSA>
   328.326

> <r_qp_FISA>
    46.368

> <r_qp_PISA>
   267.881

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1109.156

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0188696

> <r_qp_ACxDN^.5/SA>
   0.0066026

> <r_qp_glob>
   0.8064344

> <r_qp_QPpolrz>
    39.508

> <r_qp_QPlogPC16>
    11.170

> <r_qp_QPlogPoct>
    17.407

> <r_qp_QPlogPw>
     8.846

> <r_qp_QPlogPo/w>
     4.756

> <r_qp_QPlogS>
    -6.354

> <r_qp_CIQPlogS>
    -5.229

> <r_qp_QPlogHERG>
    -5.942

> <r_qp_QPPCaco>
  3599.050

> <r_qp_QPlogBB>
    -0.032

> <r_qp_QPPMDCK>
  1974.801

> <r_qp_QPlogKp>
    -1.238

> <r_qp_IP(eV)>
     7.859

> <r_qp_EA(eV)>
     0.228

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.867

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    50.056

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.008208931330103

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,5769760
                    3D
 Structure written by MMmdl.
 51 54  0  0  1  0            999 V2000
   -3.5056    1.6845    0.4079 C   0  0  0  0  0  0
   -2.4081    0.8233    0.2999 C   0  0  0  0  0  0
   -1.0618    1.2865    0.1859 C   0  0  0  0  0  0
   -0.8566    2.6819    0.1807 C   0  0  0  0  0  0
   -1.9464    3.5432    0.2876 C   0  0  0  0  0  0
   -3.2416    3.0520    0.3994 C   0  0  0  0  0  0
   -0.2179    0.1062    0.0967 C   0  0  0  0  0  0
   -1.0647   -1.0080    0.1637 C   0  0  0  0  0  0
   -2.3589   -0.5483    0.2743 N   0  0  0  0  0  0
   -0.7236   -2.4195    0.0880 C   0  0  0  0  0  0
   -1.7364   -3.2725    0.3478 N   0  0  0  0  0  0
    0.4201   -2.7908   -0.1818 O   0  0  0  0  0  0
   -1.6543   -4.7344    0.3194 C   0  0  0  0  0  0
   -2.7893   -5.4187    1.1191 C   0  0  0  0  0  0
   -2.7305   -6.9586    1.0829 C   0  0  0  0  0  0
   -2.6305   -7.5027   -0.3511 C   0  0  0  0  0  0
   -1.4305   -6.8939   -1.0944 C   0  0  0  0  0  0
   -1.4583   -5.3525   -1.0913 C   0  0  0  0  0  0
   -4.5170    1.3150    0.4932 H   0  0  0  0  0  0
    0.1271    3.1095    0.0902 H   0  0  0  0  0  0
   -1.7829    4.6110    0.2816 H   0  0  0  0  0  0
   -4.0634    3.7485    0.4798 H   0  0  0  0  0  0
   -3.1452   -1.1790    0.3268 H   0  0  0  0  0  0
   -2.6580   -2.8888    0.4948 H   0  0  0  0  0  0
   -0.7478   -4.9963    0.8715 H   0  0  0  0  0  0
   -2.7750   -5.0829    2.1571 H   0  0  0  0  0  0
   -3.7498   -5.1125    0.7011 H   0  0  0  0  0  0
   -1.8695   -7.3002    1.6595 H   0  0  0  0  0  0
   -3.6091   -7.3748    1.5773 H   0  0  0  0  0  0
   -2.5431   -8.5897   -0.3312 H   0  0  0  0  0  0
   -3.5506   -7.2799   -0.8937 H   0  0  0  0  0  0
   -0.5059   -7.2379   -0.6282 H   0  0  0  0  0  0
   -1.4055   -7.2611   -2.1212 H   0  0  0  0  0  0
   -2.2802   -5.0303   -1.7327 H   0  0  0  0  0  0
   -0.5392   -4.9818   -1.5471 H   0  0  0  0  0  0
    2.0310    1.7996   -1.5858 C   0  0  0  0  0  0
    2.1556    1.1330   -0.1971 C   0  0  0  0  0  0
    1.1588    0.0772   -0.0246 N   0  0  0  0  0  0
    2.3259    2.0947    1.0009 C   0  0  0  0  0  0
    3.5175    1.2597    1.4827 C   0  0  0  0  0  0
    3.5952    0.6471    0.0805 C   0  0  0  0  0  0
    2.7550    2.6053   -1.7126 H   0  0  0  0  0  0
    1.0435    2.2229   -1.7613 H   0  0  0  0  0  0
    2.2119    1.0754   -2.3811 H   0  0  0  0  0  0
    1.5829   -0.8256   -0.1856 H   0  0  0  0  0  0
    2.5964    3.1121    0.7120 H   0  0  0  0  0  0
    1.4927    2.1371    1.7034 H   0  0  0  0  0  0
    4.3936    1.8301    1.7931 H   0  0  0  0  0  0
    3.2522    0.5358    2.2552 H   0  0  0  0  0  0
    3.7464   -0.4334    0.0528 H   0  0  0  0  0  0
    4.3511    1.1178   -0.5516 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 38 45  1  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
M  END
> <s_m_entry_id>
7828

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34116.9917919432

> <r_psp_Prime_Solv_GB>
-5188.03797469314

> <r_psp_Prime_Coulomb>
-26484.7206059283

> <r_psp_Prime_vdW>
-4053.33420152082

> <r_psp_Prime_Covalent>
4433.24631712111

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.70688317815

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.185909756326

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.134440743356

> <r_psp_Prime_Bond_SGB>
49972.3263399679

> <r_psp_Prime_Angle_Covalent>
2224.37056419013

> <r_psp_Prime_Angle_SGB>
-21656.3577186728

> <r_psp_Prime_Torsion_Covalent>
1741.74131218762

> <r_psp_Prime_NB14_LJ>
4240.10757240639

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25532.1294249549

> <r_psp_Prime_NB14_SGB>
-15616.7655875443

> <r_psp_Prime_NBShort_LJ>
-7878.55478919503

> <r_psp_Prime_NBShort_Lipo>
-2177.70688317815

> <r_psp_Prime_NBShort_Elec>
-53035.113610396

> <r_psp_Prime_NBShort_SGB>
18018.6551035833

> <r_psp_Prime_NBLong_LJ>
-414.886984732179

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.26357951287

> <r_psp_Prime_NBLong_SGB>
-1163.68142008494

> <r_psp_Prime_Self_SGB>
-34742.2146919422

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
752

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtOSF1DMyhbQ0gzXSlbQ0gyXVtDSDJdW0NIMl0zKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
50.45888

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,5769760-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1512

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-7.88928558752411

> <r_i_glide_ligand_efficiency>
-0.328720232813504

> <r_i_glide_ligand_efficiency_sa>
-0.948193228048786

> <r_i_glide_ligand_efficiency_ln>
-1.88826805682087

> <r_i_glide_gscore>
-7.88928558752411

> <r_i_glide_evdw>
-38.9168815612793

> <r_i_glide_ecoul>
-0.935743451118469

> <r_i_glide_energy>
-39.8526250123978

> <r_i_glide_einternal>
3.7578136920929

> <r_i_glide_emodel>
-57.4902222671935

> <i_i_glide_confnum>
55

> <i_i_glide_posenum>
249

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
5769760

> <s_rge_R1_s_m_title>
5769760

> <s_rge_R1_s_m_entry_id>
17234

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.642

> <s_rge_R1_s_m_smiles>
[*]NC1(C)CCC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
514

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
642

> <r_rge_R1_r_sd_MW>
85.1475

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.02

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.5033

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC1(N)CCC1

> <i_rge_R1_i_sd_canvasUID>
583

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC1(N)CCC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
61a5e1788a5a345b0947d74d0c123a557e66403aa6538f1f74007e20

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-43.7556325949554

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.0874466846908

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.05678842698762

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0883046731447621

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.318482176433

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
26.7251244251083

> <r_psp_MMGBSA_dG_Bind_vdW>
-43.0433119126878

> <r_psp_Lig_Strain_Energy>
4.93239695968282

> <r_psp_Lig_Strain_Coulomb>
0.144421687032771

> <r_psp_Lig_Strain_Covalent>
2.05698929510184

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0143016126939959

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.230501125464258

> <r_psp_Lig_Strain_vdW>
2.51478646477793

> <r_psp_Ligand_Energy>
22.0148813855937

> <r_psp_Ligand_Coulomb>
-21.7173453005734

> <r_psp_Ligand_Covalent>
40.7830028727104

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.86376866423759

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-8.21131875566168

> <r_psp_Ligand_vdW>
13.0243112333561

> <r_psp_Complex_Energy>
-34116.9917919432

> <r_psp_Complex_Coulomb>
-26484.7206059283

> <r_psp_Complex_Covalent>
4433.24631712111

> <r_psp_Complex_Hbond>
-550.185909756326

> <r_psp_Complex_Lipo>
-2177.70688317815

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.03797469314

> <r_psp_Complex_vdW>
-4053.33420152082

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.6880295545852

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.23186837176399

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0883046731445347

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.304180563734

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
26.4946232996463

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-45.5580983774703

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.82315135812314

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.73472703718471

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.4727306951216

> <r_i_glide_lipo>
-4.84666450337039

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.84114044456502

> <r_i_glide_erotb>
0.884724956143038

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1962

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   325.453

> <r_qp_dipole>
     3.644

> <r_qp_SASA>
   640.446

> <r_qp_FOSA>
   434.639

> <r_qp_FISA>
    53.958

> <r_qp_PISA>
   151.848

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1127.948

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0117712

> <r_qp_ACxDN^.5/SA>
   0.0055204

> <r_qp_glob>
   0.8182303

> <r_qp_QPpolrz>
    37.868

> <r_qp_QPlogPC16>
    10.588

> <r_qp_QPlogPoct>
    16.300

> <r_qp_QPlogPw>
     7.170

> <r_qp_QPlogPo/w>
     4.359

> <r_qp_QPlogS>
    -4.923

> <r_qp_CIQPlogS>
    -3.882

> <r_qp_QPlogHERG>
    -5.924

> <r_qp_QPPCaco>
   760.524

> <r_qp_QPlogBB>
     0.184

> <r_qp_QPPMDCK>
   407.124

> <r_qp_QPlogKp>
    -3.658

> <r_qp_IP(eV)>
     7.356

> <r_qp_EA(eV)>
     0.160

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.924

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    58.580

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.000855709839024436

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,6188268
                    3D
 Structure written by MMmdl.
 53 56  0  0  1  0            999 V2000
   -3.2737    1.6706   -0.0939 C   0  0  0  0  0  0
   -2.2339    0.7360   -0.0353 C   0  0  0  0  0  0
   -0.8627    1.1152    0.0060 C   0  0  0  0  0  0
   -0.5490    2.4856   -0.0153 C   0  0  0  0  0  0
   -1.5808    3.4202   -0.0754 C   0  0  0  0  0  0
   -2.9128    3.0178   -0.1137 C   0  0  0  0  0  0
   -0.0737   -0.0896    0.0694 C   0  0  0  0  0  0
   -0.9780   -1.1586    0.0462 C   0  0  0  0  0  0
   -2.2548   -0.6374    0.0013 N   0  0  0  0  0  0
   -0.7064   -2.5769    0.1572 C   0  0  0  0  0  0
   -1.6884   -3.3808   -0.2995 N   0  0  0  0  0  0
    0.3558   -2.9948    0.6206 O   0  0  0  0  0  0
   -1.6677   -4.8451   -0.2933 C   0  0  0  0  0  0
   -1.7802   -5.4944    1.1120 C   0  0  0  0  0  0
   -1.8080   -7.0355    1.0817 C   0  0  0  0  0  0
   -2.8567   -7.5828    0.0999 C   0  0  0  0  0  0
   -2.6507   -7.0097   -1.3117 C   0  0  0  0  0  0
   -2.6436   -5.4683   -1.3205 C   0  0  0  0  0  0
   -4.3115    1.3724   -0.1212 H   0  0  0  0  0  0
    0.4788    2.8162    0.0187 H   0  0  0  0  0  0
   -1.3433    4.4739   -0.0905 H   0  0  0  0  0  0
   -3.6868    3.7699   -0.1582 H   0  0  0  0  0  0
   -3.0729   -1.2288    0.0039 H   0  0  0  0  0  0
   -2.5492   -2.9547   -0.6089 H   0  0  0  0  0  0
   -0.6794   -5.1352   -0.6596 H   0  0  0  0  0  0
   -0.9583   -5.1678    1.7503 H   0  0  0  0  0  0
   -2.7019   -5.1511    1.5848 H   0  0  0  0  0  0
   -0.8216   -7.4076    0.8001 H   0  0  0  0  0  0
   -2.0014   -7.4218    2.0833 H   0  0  0  0  0  0
   -2.8043   -8.6719    0.0695 H   0  0  0  0  0  0
   -3.8581   -7.3346    0.4554 H   0  0  0  0  0  0
   -1.7065   -7.3770   -1.7168 H   0  0  0  0  0  0
   -3.4296   -7.3801   -1.9793 H   0  0  0  0  0  0
   -3.6561   -5.1291   -1.0958 H   0  0  0  0  0  0
   -2.4076   -5.1164   -2.3258 H   0  0  0  0  0  0
    1.4460   -0.1261    0.1449 C   0  0  0  0  0  0
    1.9699    0.0232    1.5877 C   0  0  1  0  0  0
    3.5113   -0.1085    1.6527 C   0  0  0  0  0  0
    4.0625    0.2187    3.0532 C   0  0  0  0  0  0
    3.4590    1.5177    3.6101 C   0  0  0  0  0  0
    1.9253    1.4985    3.4889 C   0  0  0  0  0  0
    1.5611    1.2830    2.1286 O   0  0  0  0  0  0
    1.8274   -1.0544   -0.2808 H   0  0  0  0  0  0
    1.8679    0.6625   -0.4795 H   0  0  0  0  0  0
    1.5177   -0.7791    2.1755 H   0  0  0  0  0  0
    3.8121   -1.1171    1.3661 H   0  0  0  0  0  0
    3.9654    0.5575    0.9174 H   0  0  0  0  0  0
    3.8261   -0.6034    3.7306 H   0  0  0  0  0  0
    5.1506    0.2872    3.0252 H   0  0  0  0  0  0
    3.7535    1.6550    4.6510 H   0  0  0  0  0  0
    3.8552    2.3727    3.0606 H   0  0  0  0  0  0
    1.4883    0.7277    4.1265 H   0  0  0  0  0  0
    1.5085    2.4513    3.8161 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 37 45  1  0  0  0
 38 39  1  0  0  0
 38 46  1  0  0  0
 38 47  1  0  0  0
 39 40  1  0  0  0
 39 48  1  0  0  0
 39 49  1  0  0  0
 40 41  1  0  0  0
 40 50  1  0  0  0
 40 51  1  0  0  0
 41 42  1  0  0  0
 41 52  1  0  0  0
 41 53  1  0  0  0
M  END
> <s_m_entry_id>
7906

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34119.5329862576

> <r_psp_Prime_Solv_GB>
-5190.40155467775

> <r_psp_Prime_Coulomb>
-26476.2974701239

> <r_psp_Prime_vdW>
-4051.6366231884

> <r_psp_Prime_Covalent>
4424.17533945662

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.00062800127

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.11951573532

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.817867473754

> <r_psp_Prime_Bond_SGB>
49978.5028849052

> <r_psp_Prime_Angle_Covalent>
2225.27857314272

> <r_psp_Prime_Angle_SGB>
-21657.1679047649

> <r_psp_Prime_Torsion_Covalent>
1732.07889884014

> <r_psp_Prime_NB14_LJ>
4243.08229038428

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25569.3815924996

> <r_psp_Prime_NB14_SGB>
-15627.0814024185

> <r_psp_Prime_NBShort_LJ>
-7879.49673639734

> <r_psp_Prime_NBShort_Lipo>
-2179.00062800127

> <r_psp_Prime_NBShort_Elec>
-53061.926348335

> <r_psp_Prime_NBShort_SGB>
18026.7956469936

> <r_psp_Prime_NBLong_LJ>
-415.222177175342

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.24728571149

> <r_psp_Prime_NBLong_SGB>
-1165.96070620511

> <r_psp_Prime_Self_SGB>
-34745.490073188

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
830

> <i_lp_mmshare_version>
53156

> <s_epik_input>
TzFbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDQEBIXTFbQ0gyXWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
36.939795

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,6188268-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
457

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-7.67868874458751

> <r_i_glide_ligand_efficiency>
-0.3071475497835

> <r_i_glide_ligand_efficiency_sa>
-0.898104882851945

> <r_i_glide_ligand_efficiency_ln>
-1.82007934420004

> <r_i_glide_gscore>
-7.67868874458751

> <r_i_glide_evdw>
-36.2982978820801

> <r_i_glide_ecoul>
-0.861320316791534

> <r_i_glide_energy>
-37.1596181988716

> <r_i_glide_einternal>
3.55028343200684

> <r_i_glide_emodel>
-52.0917343923538

> <i_i_glide_confnum>
161

> <i_i_glide_posenum>
10

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
6188268

> <s_rge_R1_s_m_title>
6188268

> <s_rge_R1_s_m_entry_id>
16294

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.195

> <s_rge_R1_s_m_smiles>
[*]C[C@H]1CCCCO1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
124

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
195

> <r_rge_R1_r_sd_MW>
100.1589

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
9.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.3452

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
C[C@H]1CCCCO1

> <i_rge_R1_i_sd_canvasUID>
141

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
C[C@H]1CCCCO1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
f7d5eb945eb1d0894198510fa0377e29a402bbc15aa7aa17fc76e9a8

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-43.1404618090091

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.36580351850353

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.15363145910487

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0219106521387857

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.1801690808506

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
25.8168399540282

> <r_psp_MMGBSA_dG_Bind_vdW>
-41.5430499705667

> <r_psp_Lig_Strain_Energy>
9.48275360306975

> <r_psp_Lig_Strain_Coulomb>
-0.831391516556117

> <r_psp_Lig_Strain_Covalent>
5.15383232721758

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.100638555620106

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.251701734778479

> <r_psp_Lig_Strain_vdW>
5.00924961324993

> <r_psp_Ligand_Energy>
18.858516285218

> <r_psp_Ligand_Coulomb>
-11.015852662416

> <r_psp_Ligand_Covalent>
28.6151821761058

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.29582658293804

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.66661426918643

> <r_psp_Ligand_vdW>
13.2216276236527

> <r_psp_Complex_Energy>
-34119.5329862576

> <r_psp_Complex_Coulomb>
-26476.2974701239

> <r_psp_Complex_Covalent>
4424.17533945662

> <r_psp_Complex_Hbond>
-550.11951573532

> <r_psp_Complex_Lipo>
-2179.00062800127

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.40155467775

> <r_psp_Complex_vdW>
-4051.6366231884

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-52.6232154120298

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.53441200198722

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0219106521385584

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.0795305252254

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
25.5651382192518

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.552299583821

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.72561847236037

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.58842770854055

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.2255822640518

> <r_i_glide_lipo>
-4.7135865035337

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.83788250429087

> <r_i_glide_erotb>
0.816893204859796

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2149

> <s_rge_R1_s_st_Chirality_1>
2_S_7_3_1_11

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   340.464

> <r_qp_dipole>
     5.054

> <r_qp_SASA>
   670.344

> <r_qp_FOSA>
   459.400

> <r_qp_FISA>
    45.713

> <r_qp_PISA>
   165.230

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1177.837

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0216857

> <r_qp_ACxDN^.5/SA>
   0.0088607

> <r_qp_glob>
   0.8046204

> <r_qp_QPpolrz>
    39.993

> <r_qp_QPlogPC16>
    11.111

> <r_qp_QPlogPoct>
    18.037

> <r_qp_QPlogPw>
     8.951

> <r_qp_QPlogPo/w>
     4.604

> <r_qp_QPlogS>
    -6.152

> <r_qp_CIQPlogS>
    -4.917

> <r_qp_QPlogHERG>
    -5.481

> <r_qp_QPPCaco>
  3650.911

> <r_qp_QPlogBB>
    -0.148

> <r_qp_QPPMDCK>
  2005.576

> <r_qp_QPlogKp>
    -1.396

> <r_qp_IP(eV)>
     8.259

> <r_qp_EA(eV)>
     0.280

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.759

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    55.272

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
11

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00963308348726103

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,6188268
                    3D
 Structure written by MMmdl.
 53 56  0  0  1  0            999 V2000
   -3.4134    1.6665    0.1832 C   0  0  0  0  0  0
   -2.3306    0.7810    0.1448 C   0  0  0  0  0  0
   -0.9794    1.2212    0.0806 C   0  0  0  0  0  0
   -0.7311    2.6054    0.0606 C   0  0  0  0  0  0
   -1.8059    3.4921    0.0978 C   0  0  0  0  0  0
   -3.1172    3.0290    0.1571 C   0  0  0  0  0  0
   -0.1344    0.0525    0.0501 C   0  0  0  0  0  0
   -0.9900   -1.0590    0.0987 C   0  0  0  0  0  0
   -2.2875   -0.5912    0.1604 N   0  0  0  0  0  0
   -0.6530   -2.4725    0.1233 C   0  0  0  0  0  0
   -1.7009   -3.3171    0.0262 N   0  0  0  0  0  0
    0.5132   -2.8575    0.2141 O   0  0  0  0  0  0
   -1.6261   -4.7798    0.0430 C   0  0  0  0  0  0
   -1.2059   -5.4010    1.4027 C   0  0  0  0  0  0
   -1.1887   -6.9426    1.4007 C   0  0  0  0  0  0
   -2.4987   -7.5415    0.8643 C   0  0  0  0  0  0
   -2.8274   -6.9960   -0.5345 C   0  0  0  0  0  0
   -2.8801   -5.4559   -0.5621 C   0  0  0  0  0  0
   -4.4355    1.3203    0.2311 H   0  0  0  0  0  0
    0.2790    2.9844    0.0136 H   0  0  0  0  0  0
   -1.6190    4.5558    0.0801 H   0  0  0  0  0  0
   -3.9264    3.7442    0.1845 H   0  0  0  0  0  0
   -3.0776   -1.2173    0.2092 H   0  0  0  0  0  0
   -2.6309   -2.9260    0.0247 H   0  0  0  0  0  0
   -0.8232   -5.0471   -0.6490 H   0  0  0  0  0  0
   -0.2222   -5.0371    1.7025 H   0  0  0  0  0  0
   -1.9092   -5.0749    2.1706 H   0  0  0  0  0  0
   -0.3556   -7.2920    0.7889 H   0  0  0  0  0  0
   -0.9982   -7.3119    2.4092 H   0  0  0  0  0  0
   -2.4243   -8.6292    0.8312 H   0  0  0  0  0  0
   -3.3157   -7.3113    1.5500 H   0  0  0  0  0  0
   -2.0748   -7.3439   -1.2439 H   0  0  0  0  0  0
   -3.7783   -7.4053   -0.8780 H   0  0  0  0  0  0
   -3.7580   -5.1430    0.0056 H   0  0  0  0  0  0
   -3.0310   -5.1194   -1.5889 H   0  0  0  0  0  0
    1.3885    0.0923   -0.0268 C   0  0  0  0  0  0
    1.9538    0.0080   -1.4638 C   0  0  2  0  0  0
    1.6369    1.2614   -2.3206 C   0  0  0  0  0  0
    2.0718    1.0901   -3.7868 C   0  0  0  0  0  0
    1.6067   -0.2586   -4.3550 C   0  0  0  0  0  0
    2.0147   -1.4075   -3.4169 C   0  0  0  0  0  0
    1.4853   -1.1774   -2.1141 O   0  0  0  0  0  0
    1.7703    0.9930    0.4554 H   0  0  0  0  0  0
    1.8184   -0.7189    0.5600 H   0  0  0  0  0  0
    3.0376   -0.0720   -1.3547 H   0  0  0  0  0  0
    0.5678    1.4712   -2.2921 H   0  0  0  0  0  0
    2.1240    2.1385   -1.8928 H   0  0  0  0  0  0
    1.6878    1.9109   -4.3940 H   0  0  0  0  0  0
    3.1597    1.1485   -3.8475 H   0  0  0  0  0  0
    0.5221   -0.2544   -4.4743 H   0  0  0  0  0  0
    2.0278   -0.4148   -5.3487 H   0  0  0  0  0  0
    1.6244   -2.3548   -3.7894 H   0  0  0  0  0  0
    3.1002   -1.5119   -3.3708 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 37 45  1  0  0  0
 38 39  1  0  0  0
 38 46  1  0  0  0
 38 47  1  0  0  0
 39 40  1  0  0  0
 39 48  1  0  0  0
 39 49  1  0  0  0
 40 41  1  0  0  0
 40 50  1  0  0  0
 40 51  1  0  0  0
 41 42  1  0  0  0
 41 52  1  0  0  0
 41 53  1  0  0  0
M  END
> <s_m_entry_id>
7891

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34122.6465694536

> <r_psp_Prime_Solv_GB>
-5189.67734284936

> <r_psp_Prime_Coulomb>
-26474.0888489989

> <r_psp_Prime_vdW>
-4054.67837586008

> <r_psp_Prime_Covalent>
4421.979540666

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.82922972074

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.099778702949

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.912919255571

> <r_psp_Prime_Bond_SGB>
49971.828040787

> <r_psp_Prime_Angle_Covalent>
2226.74713144084

> <r_psp_Prime_Angle_SGB>
-21652.8464822774

> <r_psp_Prime_Torsion_Covalent>
1727.31948996959

> <r_psp_Prime_NB14_LJ>
4240.50670532204

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25572.0779732504

> <r_psp_Prime_NB14_SGB>
-15627.2791029937

> <r_psp_Prime_NBShort_LJ>
-7880.23108103027

> <r_psp_Prime_NBShort_Lipo>
-2179.82922972074

> <r_psp_Prime_NBShort_Elec>
-53063.8269726425

> <r_psp_Prime_NBShort_SGB>
18025.7072737339

> <r_psp_Prime_NBLong_LJ>
-414.954000151846

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.6601503931

> <r_psp_Prime_NBLong_SGB>
-1166.01280154406

> <r_psp_Prime_Self_SGB>
-34741.074270555

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
815

> <i_lp_mmshare_version>
53156

> <s_epik_input>
TzFbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDQEhdMVtDSDJdYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
36.692316

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,6188268-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
456

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.65814392322049

> <r_i_glide_ligand_efficiency>
-0.34632575692882

> <r_i_glide_ligand_efficiency_sa>
-1.01266265537332

> <r_i_glide_ligand_efficiency_ln>
-2.05223957343921

> <r_i_glide_gscore>
-8.65814392322049

> <r_i_glide_evdw>
-37.987735748291

> <r_i_glide_ecoul>
-0.412366926670074

> <r_i_glide_energy>
-38.4001026749611

> <r_i_glide_einternal>
4.67170810699463

> <r_i_glide_emodel>
-47.3024527049721

> <i_i_glide_confnum>
165

> <i_i_glide_posenum>
352

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
6188268

> <s_rge_R1_s_m_title>
6188268

> <s_rge_R1_s_m_entry_id>
16294

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.195

> <s_rge_R1_s_m_smiles>
[*]C[C@H]1CCCCO1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
124

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
195

> <r_rge_R1_r_sd_MW>
100.1589

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
9.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.3452

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
C[C@H]1CCCCO1

> <i_rge_R1_i_sd_canvasUID>
141

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
C[C@H]1CCCCO1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
25d120b1af31a2792f298e9afe27cd6419d49479571ee610ee550456

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-45.0957167706438

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.73913514723608

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.10021973261883

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00217361976831398

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.3871002487508

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
25.2347282354513

> <r_psp_MMGBSA_dG_Bind_vdW>
-43.3022557228674

> <r_psp_Lig_Strain_Energy>
6.74338322428002

> <r_psp_Lig_Strain_Coulomb>
1.04091300798574

> <r_psp_Lig_Strain_Covalent>
3.10042060073162

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.694877718247201

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.662128799204751

> <r_psp_Lig_Strain_vdW>
2.56930069652021

> <r_psp_Ligand_Energy>
17.7001880508306

> <r_psp_Ligand_Coulomb>
-11.4338999086848

> <r_psp_Ligand_Covalent>
28.4727951119663

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.91749713451003

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-8.36029072221946

> <r_psp_Ligand_vdW>
11.9390807042786

> <r_psp_Complex_Energy>
-34122.6465694536

> <r_psp_Complex_Coulomb>
-26474.0888489989

> <r_psp_Complex_Covalent>
4421.979540666

> <r_psp_Complex_Hbond>
-550.099778702949

> <r_psp_Complex_Lipo>
-2179.82922972074

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.67734284936

> <r_psp_Complex_vdW>
-4054.67837586008

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-51.8390999948679

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.78004815525856

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00217361976808661

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-27.0819779669932

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
25.8968570346578

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-45.8715564193922

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.80382867082575

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.70574300623863

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.6890362842221

> <r_i_glide_lipo>
-5.32705345099426

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.18674185067097

> <r_i_glide_erotb>
0.816893204859796

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
783

> <s_rge_R1_s_st_Chirality_1>
2_S_7_3_1_11

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   340.464

> <r_qp_dipole>
     4.825

> <r_qp_SASA>
   655.427

> <r_qp_FOSA>
   450.989

> <r_qp_FISA>
    41.608

> <r_qp_PISA>
   162.829

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1164.741

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0199839

> <r_qp_ACxDN^.5/SA>
   0.0090623

> <r_qp_glob>
   0.8168215

> <r_qp_QPpolrz>
    39.446

> <r_qp_QPlogPC16>
    10.931

> <r_qp_QPlogPoct>
    17.844

> <r_qp_QPlogPw>
     8.871

> <r_qp_QPlogPo/w>
     4.553

> <r_qp_QPlogS>
    -5.890

> <r_qp_CIQPlogS>
    -4.917

> <r_qp_QPlogHERG>
    -5.273

> <r_qp_QPPCaco>
  3993.301

> <r_qp_QPlogBB>
    -0.093

> <r_qp_QPPMDCK>
  2209.626

> <r_qp_QPlogKp>
    -1.329

> <r_qp_IP(eV)>
     8.296

> <r_qp_EA(eV)>
     0.311

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.729

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    53.438

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
11

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0205821993169307

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,6190785
                    3D
 Structure written by MMmdl.
 55 57  0  0  1  0            999 V2000
    3.3562   -4.4760   -1.6419 C   0  0  0  0  0  0
    2.9485   -3.4854   -0.7416 C   0  0  0  0  0  0
    2.3784   -2.2512   -1.1613 C   0  0  0  0  0  0
    2.2343   -2.0227   -2.5417 C   0  0  0  0  0  0
    2.6384   -3.0056   -3.4432 C   0  0  0  0  0  0
    3.1851   -4.2059   -2.9992 C   0  0  0  0  0  0
    2.0705   -1.4795    0.0195 C   0  0  0  0  0  0
    2.4747   -2.2587    1.1153 C   0  0  0  0  0  0
    2.9967   -3.4398    0.6291 N   0  0  0  0  0  0
    2.4706   -1.9288    2.5281 C   0  0  0  0  0  0
    2.5787   -2.9858    3.3594 N   0  0  0  0  0  0
    2.3641   -0.7670    2.9215 O   0  0  0  0  0  0
    2.6291   -2.9269    4.8216 C   0  0  0  0  0  0
    2.2882   -4.2804    5.4909 C   0  0  0  0  0  0
    2.3638   -4.2482    7.0300 C   0  0  0  0  0  0
    3.6968   -3.6738    7.5357 C   0  0  0  0  0  0
    3.9585   -2.2781    6.9479 C   0  0  0  0  0  0
    3.9099   -2.2734    5.4073 C   0  0  0  0  0  0
    3.7878   -5.4089   -1.3104 H   0  0  0  0  0  0
    1.8166   -1.0968   -2.9075 H   0  0  0  0  0  0
    2.5269   -2.8328   -4.5036 H   0  0  0  0  0  0
    3.4887   -4.9455   -3.7255 H   0  0  0  0  0  0
    3.3674   -4.1507    1.2424 H   0  0  0  0  0  0
    2.7152   -3.8993    2.9534 H   0  0  0  0  0  0
    1.8122   -2.2671    5.1253 H   0  0  0  0  0  0
    1.2941   -4.6119    5.1865 H   0  0  0  0  0  0
    2.9946   -5.0343    5.1396 H   0  0  0  0  0  0
    1.5408   -3.6461    7.4184 H   0  0  0  0  0  0
    2.2174   -5.2527    7.4291 H   0  0  0  0  0  0
    3.6900   -3.6227    8.6251 H   0  0  0  0  0  0
    4.5134   -4.3456    7.2662 H   0  0  0  0  0  0
    3.2144   -1.5790    7.3332 H   0  0  0  0  0  0
    4.9259   -1.9072    7.2887 H   0  0  0  0  0  0
    4.7808   -2.8205    5.0430 H   0  0  0  0  0  0
    4.0117   -1.2466    5.0540 H   0  0  0  0  0  0
   -2.0564   -0.5758    1.5168 O   0  0  0  0  0  0
   -0.6494   -0.6473    1.3763 C   0  0  0  0  0  0
   -0.1270   -0.0393    0.0384 C   0  0  1  0  0  0
    1.4382   -0.0869   -0.0003 C   0  0  0  0  0  0
   -0.7149   -0.8485   -1.1487 C   0  0  0  0  0  0
   -0.5986    1.4419   -0.1307 C   0  0  0  0  0  0
   -0.1889    2.4344    0.9749 C   0  0  0  0  0  0
   -2.2982   -0.9658    2.3599 H   0  0  0  0  0  0
   -0.1993   -0.1502    2.2355 H   0  0  0  0  0  0
   -0.3716   -1.6987    1.4563 H   0  0  0  0  0  0
    1.8355    0.5001    0.8255 H   0  0  0  0  0  0
    1.7891    0.4459   -0.8853 H   0  0  0  0  0  0
   -0.3325   -0.4924   -2.1055 H   0  0  0  0  0  0
   -1.8019   -0.7690   -1.1930 H   0  0  0  0  0  0
   -0.4818   -1.9110   -1.0746 H   0  0  0  0  0  0
   -0.2289    1.8290   -1.0817 H   0  0  0  0  0  0
   -1.6856    1.4727   -0.2224 H   0  0  0  0  0  0
   -0.5853    3.4271    0.7602 H   0  0  0  0  0  0
    0.8930    2.5344    1.0562 H   0  0  0  0  0  0
   -0.5766    2.1389    1.9495 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
 41 42  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
 42 53  1  0  0  0
 42 54  1  0  0  0
 42 55  1  0  0  0
M  END
> <s_m_entry_id>
7744

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34101.480151962

> <r_psp_Prime_Solv_GB>
-5188.39087320188

> <r_psp_Prime_Coulomb>
-26470.3723528018

> <r_psp_Prime_vdW>
-4052.02714886817

> <r_psp_Prime_Covalent>
4435.47117048765

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.28332203975

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.625091550473

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.619462010821

> <r_psp_Prime_Bond_SGB>
49972.9160803128

> <r_psp_Prime_Angle_Covalent>
2227.05430938207

> <r_psp_Prime_Angle_SGB>
-21649.9107972465

> <r_psp_Prime_Torsion_Covalent>
1739.79739909476

> <r_psp_Prime_NB14_LJ>
4241.48140234982

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25598.9025122841

> <r_psp_Prime_NB14_SGB>
-15631.3172057336

> <r_psp_Prime_NBShort_LJ>
-7878.65309048671

> <r_psp_Prime_NBShort_Lipo>
-2179.28332203975

> <r_psp_Prime_NBShort_Elec>
-53088.5465174674

> <r_psp_Prime_NBShort_SGB>
18023.4982644132

> <r_psp_Prime_NBLong_LJ>
-414.855460731287

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.27165238145

> <r_psp_Prime_NBLong_SGB>
-1160.76849159062

> <r_psp_Prime_Self_SGB>
-34742.8087233571

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
668

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NAQF0oW0NIM10pKFtDSDJdW09IXSlbQ0gyXVtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
36.763566

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,6190785-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1898

> <i_i_glide_rotatable_bonds>
8

> <r_i_docking_score>
-8.12305420391097

> <r_i_glide_ligand_efficiency>
-0.324922168156439

> <r_i_glide_ligand_efficiency_sa>
-0.950078182208616

> <r_i_glide_ligand_efficiency_ln>
-1.92540727461793

> <r_i_glide_gscore>
-8.12305420391097

> <r_i_glide_evdw>
-31.4476356506348

> <r_i_glide_ecoul>
-2.84698367118835

> <r_i_glide_energy>
-34.2946193218231

> <r_i_glide_einternal>
8.50289821624756

> <r_i_glide_emodel>
-43.7602112639887

> <i_i_glide_confnum>
135

> <i_i_glide_posenum>
70

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
6190785

> <s_rge_R1_s_m_title>
6190785

> <s_rge_R1_s_m_entry_id>
17567

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.820

> <s_rge_R1_s_m_smiles>
[*]CC(C)(CC)CO

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
675

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
820

> <r_rge_R1_r_sd_MW>
102.1748

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.5637

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCC(C)(C)CC

> <i_rge_R1_i_sd_canvasUID>
761

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCC(C)(C)CC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
d2187d064dac1f89d99c7bff3964176a13c42cabafe062907450acfb

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-32.5493034262399

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-8.70480145058536

> <r_psp_MMGBSA_dG_Bind_Covalent>
18.8671585904458

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.527486467292078

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.6464388661998

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
27.3442405670612

> <r_psp_MMGBSA_dG_Bind_vdW>
-42.8819757995711

> <r_psp_Lig_Strain_Energy>
21.244141013761

> <r_psp_Lig_Strain_Coulomb>
-0.601040642045056

> <r_psp_Lig_Strain_Covalent>
18.8673594585593

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0719782359534662

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.457401954997408

> <r_psp_Lig_Strain_vdW>
2.5923984782027

> <r_psp_Ligand_Energy>
26.3201921980114

> <r_psp_Ligand_Coulomb>
-2.75173740825683

> <r_psp_Ligand_Covalent>
26.1974860757921

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.11225083606647

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.18333340634661

> <r_psp_Ligand_vdW>
14.1700277728893

> <r_psp_Complex_Energy>
-34101.480151962

> <r_psp_Complex_Coulomb>
-26470.3723528018

> <r_psp_Complex_Covalent>
4435.47117048765

> <r_psp_Complex_Hbond>
-550.625091550473

> <r_psp_Complex_Lipo>
-2179.28332203975

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.39087320188

> <r_psp_Complex_vdW>
-4052.02714886817

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-53.7934444399434

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-8.10376080857895

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.527486467291851

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.574460630241

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
26.8868386120657

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-45.4743742777787

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.3019721370496

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.9529582055744

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-7.71516033593067

> <r_i_glide_lipo>
-4.96767344657284

> <r_i_glide_hbond>
-0.158426143728455

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.96758729180243

> <r_i_glide_erotb>
0.970062011402747

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1707

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   342.480

> <r_qp_dipole>
     7.208

> <r_qp_SASA>
   659.998

> <r_qp_FOSA>
   416.980

> <r_qp_FISA>
    82.114

> <r_qp_PISA>
   160.904

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1179.530

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0440433

> <r_qp_ACxDN^.5/SA>
   0.0110222

> <r_qp_glob>
   0.8180163

> <r_qp_QPpolrz>
    38.093

> <r_qp_QPlogPC16>
    11.570

> <r_qp_QPlogPoct>
    19.261

> <r_qp_QPlogPw>
     9.947

> <r_qp_QPlogPo/w>
     4.154

> <r_qp_QPlogS>
    -5.282

> <r_qp_CIQPlogS>
    -4.811

> <r_qp_QPlogHERG>
    -5.244

> <r_qp_QPPCaco>
  1648.985

> <r_qp_QPlogBB>
    -0.676

> <r_qp_QPPMDCK>
   849.445

> <r_qp_QPlogKp>
    -1.794

> <r_qp_IP(eV)>
     8.402

> <r_qp_EA(eV)>
     0.445

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.545

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    66.433

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0287247258048972

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,6190785
                    3D
 Structure written by MMmdl.
 55 57  0  0  1  0            999 V2000
    6.8097   -0.7346   -2.0351 C   0  0  0  0  0  0
    5.7626    0.0786   -1.5874 C   0  0  0  0  0  0
    4.3940   -0.2461   -1.8015 C   0  0  0  0  0  0
    4.0893   -1.4314   -2.4937 C   0  0  0  0  0  0
    5.1286   -2.2437   -2.9436 C   0  0  0  0  0  0
    6.4584   -1.8999   -2.7168 C   0  0  0  0  0  0
    3.5957    0.7956   -1.2067 C   0  0  0  0  0  0
    4.4920    1.7264   -0.6665 C   0  0  0  0  0  0
    5.7725    1.2650   -0.8944 N   0  0  0  0  0  0
    4.2069    2.9227    0.1006 C   0  0  0  0  0  0
    5.2213    3.8092    0.1675 N   0  0  0  0  0  0
    3.1099    3.1023    0.6313 O   0  0  0  0  0  0
    5.2043    5.0822    0.8911 C   0  0  0  0  0  0
    5.1901    4.9545    2.4382 C   0  0  0  0  0  0
    5.2361    6.3086    3.1738 C   0  0  0  0  0  0
    6.3749    7.2103    2.6707 C   0  0  0  0  0  0
    6.2920    7.4150    1.1497 C   0  0  0  0  0  0
    6.2742    6.0786    0.3821 C   0  0  0  0  0  0
    7.8454   -0.4808   -1.8638 H   0  0  0  0  0  0
    3.0631   -1.7151   -2.6759 H   0  0  0  0  0  0
    4.8994   -3.1558   -3.4754 H   0  0  0  0  0  0
    7.2384   -2.5542   -3.0779 H   0  0  0  0  0  0
    6.5857    1.7656   -0.5668 H   0  0  0  0  0  0
    6.1044    3.5540   -0.2487 H   0  0  0  0  0  0
    4.2550    5.5625    0.6391 H   0  0  0  0  0  0
    4.3089    4.4025    2.7679 H   0  0  0  0  0  0
    6.0604    4.3747    2.7499 H   0  0  0  0  0  0
    4.2829    6.8231    3.0414 H   0  0  0  0  0  0
    5.3422    6.1426    4.2467 H   0  0  0  0  0  0
    6.3368    8.1752    3.1779 H   0  0  0  0  0  0
    7.3375    6.7667    2.9304 H   0  0  0  0  0  0
    5.3904    7.9811    0.9103 H   0  0  0  0  0  0
    7.1303    8.0252    0.8110 H   0  0  0  0  0  0
    7.2600    5.6219    0.4865 H   0  0  0  0  0  0
    6.1289    6.2772   -0.6810 H   0  0  0  0  0  0
    0.0578   -0.6752    2.5001 O   0  0  0  0  0  0
   -0.4482   -1.0622    1.2356 C   0  0  0  0  0  0
   -0.0528   -0.0898    0.0855 C   0  0  0  0  0  0
   -0.6937   -0.6211   -1.2203 C   0  0  0  0  0  0
   -0.6186    1.3232    0.3782 C   0  0  0  0  0  0
    1.5011   -0.0464   -0.0514 C   0  0  0  0  0  0
    2.0762    0.8137   -1.1995 C   0  0  0  0  0  0
   -0.2176   -1.3246    3.1511 H   0  0  0  0  0  0
   -0.0899   -2.0712    1.0264 H   0  0  0  0  0  0
   -1.5333   -1.1377    1.3219 H   0  0  0  0  0  0
   -0.5486    0.0630   -2.0568 H   0  0  0  0  0  0
   -1.7707   -0.7576   -1.1113 H   0  0  0  0  0  0
   -0.2720   -1.5846   -1.5099 H   0  0  0  0  0  0
   -0.4876    1.9998   -0.4664 H   0  0  0  0  0  0
   -0.1301    1.7824    1.2388 H   0  0  0  0  0  0
   -1.6877    1.2881    0.5919 H   0  0  0  0  0  0
    1.9289    0.3161    0.8854 H   0  0  0  0  0  0
    1.8749   -1.0662   -0.1600 H   0  0  0  0  0  0
    1.7060    1.8347   -1.1210 H   0  0  0  0  0  0
    1.7065    0.4536   -2.1592 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
 40 51  1  0  0  0
 41 42  1  0  0  0
 41 52  1  0  0  0
 41 53  1  0  0  0
 42 54  1  0  0  0
 42 55  1  0  0  0
M  END
> <s_m_entry_id>
7796

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34108.5961278322

> <r_psp_Prime_Solv_GB>
-5184.55324919812

> <r_psp_Prime_Coulomb>
-26470.2750213236

> <r_psp_Prime_vdW>
-4049.62018827727

> <r_psp_Prime_Covalent>
4420.97736925707

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.33064733184

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.54185697081

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.177809404963

> <r_psp_Prime_Bond_SGB>
49971.6609173523

> <r_psp_Prime_Angle_Covalent>
2225.80991245281

> <r_psp_Prime_Angle_SGB>
-21650.424172294

> <r_psp_Prime_Torsion_Covalent>
1727.9896473993

> <r_psp_Prime_NB14_LJ>
4243.50067550992

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25596.5935175675

> <r_psp_Prime_NB14_SGB>
-15627.7741550851

> <r_psp_Prime_NBShort_LJ>
-7878.20860021281

> <r_psp_Prime_NBShort_Lipo>
-2178.33064733184

> <r_psp_Prime_NBShort_Elec>
-53083.9243502116

> <r_psp_Prime_NBShort_SGB>
18023.2886614627

> <r_psp_Prime_NBLong_LJ>
-414.912263574374

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.05581132046

> <r_psp_Prime_NBLong_SGB>
-1159.01297881608

> <r_psp_Prime_Self_SGB>
-34742.291521818

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
720

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NIMl1DKFtDSDNdKShbQ0gzXSlbQ0gyXVtPSF0pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.646633

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,6190785-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1899

> <i_i_glide_rotatable_bonds>
8

> <r_i_docking_score>
-8.36030891193439

> <r_i_glide_ligand_efficiency>
-0.334412356477376

> <r_i_glide_ligand_efficiency_sa>
-0.977827661168242

> <r_i_glide_ligand_efficiency_ln>
-1.98164375036935

> <r_i_glide_gscore>
-8.36030891193439

> <r_i_glide_evdw>
-39.5506973266602

> <r_i_glide_ecoul>
-3.14362406730652

> <r_i_glide_energy>
-42.6943213939667

> <r_i_glide_einternal>
10.509256362915

> <r_i_glide_emodel>
-55.7581303766236

> <i_i_glide_confnum>
74

> <i_i_glide_posenum>
254

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
6190785

> <s_rge_R1_s_m_title>
6190785

> <s_rge_R1_s_m_entry_id>
17568

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.820

> <s_rge_R1_s_m_smiles>
[*]CCC(C)(C)CO

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
675

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
820

> <r_rge_R1_r_sd_MW>
102.1748

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.5637

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCC(C)(C)CC

> <i_rge_R1_i_sd_canvasUID>
761

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCC(C)(C)CC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
6d05af640456539dfc14ca5a8c30506c1fd14d8209d9fb038834792d

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-34.3723480659319

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.92415832535335

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.79328193193669

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.444251887629321

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.6488218258305

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
32.2024250985596

> <r_psp_MMGBSA_dG_Bind_vdW>
-40.3508230575221

> <r_psp_Lig_Strain_Energy>
12.0854857221592

> <r_psp_Lig_Strain_Coulomb>
1.78510496884853

> <r_psp_Lig_Strain_Covalent>
6.79348280004882

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.130282580184728

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.360086173823305

> <r_psp_Lig_Strain_vdW>
3.99726670726993

> <r_psp_Ligand_Energy>
21.0272609675659

> <r_psp_Ligand_Coulomb>
-4.43504905527926

> <r_psp_Ligand_Covalent>
23.7775615037218

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.15719316852931

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.2038939340911

> <r_psp_Ligand_vdW>
14.0458356217438

> <r_psp_Complex_Energy>
-34108.5961278322

> <r_psp_Complex_Coulomb>
-26470.2750213236

> <r_psp_Complex_Covalent>
4420.97736925707

> <r_psp_Complex_Hbond>
-550.54185697081

> <r_psp_Complex_Lipo>
-2178.33064733184

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5184.55324919812

> <r_psp_Complex_vdW>
-4049.62018827727

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-46.4578337880375

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-8.70926329424037

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.444251887629093

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.518539245641

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
32.5625112723847

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-44.3480897647969

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.37489392263727

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.06234088395591

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.14727654777696

> <r_i_glide_lipo>
-4.93204327494302

> <r_i_glide_hbond>
-0.197814042507186

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.9131121313584

> <r_i_glide_erotb>
1.13173901330321

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1298

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   342.480

> <r_qp_dipole>
     4.755

> <r_qp_SASA>
   675.839

> <r_qp_FOSA>
   420.850

> <r_qp_FISA>
    86.030

> <r_qp_PISA>
   168.959

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1202.028

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0188079

> <r_qp_ACxDN^.5/SA>
   0.0107638

> <r_qp_glob>
   0.8089686

> <r_qp_QPpolrz>
    39.070

> <r_qp_QPlogPC16>
    11.875

> <r_qp_QPlogPoct>
    19.259

> <r_qp_QPlogPw>
    10.067

> <r_qp_QPlogPo/w>
     4.272

> <r_qp_QPlogS>
    -5.557

> <r_qp_CIQPlogS>
    -4.811

> <r_qp_QPlogHERG>
    -5.429

> <r_qp_QPPCaco>
  1513.829

> <r_qp_QPlogBB>
    -0.735

> <r_qp_QPPMDCK>
   774.447

> <r_qp_QPlogKp>
    -1.838

> <r_qp_IP(eV)>
     8.329

> <r_qp_EA(eV)>
     0.344

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.599

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    69.987

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0138064582827027

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,6190785
                    3D
 Structure written by MMmdl.
 55 57  0  0  1  0            999 V2000
   -5.0804    1.5980    1.6583 C   0  0  0  0  0  0
   -4.0493    1.5497    0.7134 C   0  0  0  0  0  0
   -2.6796    1.4286    1.0844 C   0  0  0  0  0  0
   -2.3549    1.3634    2.4501 C   0  0  0  0  0  0
   -3.3803    1.4108    3.3928 C   0  0  0  0  0  0
   -4.7119    1.5245    3.0019 C   0  0  0  0  0  0
   -1.9188    1.4092   -0.1359 C   0  0  0  0  0  0
   -2.8089    1.5291   -1.2004 C   0  0  0  0  0  0
   -4.0791    1.6065   -0.6631 N   0  0  0  0  0  0
   -2.5105    1.5757   -2.6168 C   0  0  0  0  0  0
   -3.5853    1.6482   -3.4289 N   0  0  0  0  0  0
   -1.3481    1.5618   -3.0253 O   0  0  0  0  0  0
   -3.5536    1.7066   -4.8921 C   0  0  0  0  0  0
   -3.0434    0.4192   -5.5945 C   0  0  0  0  0  0
   -3.0697    0.5040   -7.1334 C   0  0  0  0  0  0
   -4.4377    0.9545   -7.6703 C   0  0  0  0  0  0
   -4.8690    2.2898   -7.0430 C   0  0  0  0  0  0
   -4.8743    2.2361   -5.5023 C   0  0  0  0  0  0
   -6.1173    1.6910    1.3705 H   0  0  0  0  0  0
   -1.3270    1.2799    2.7707 H   0  0  0  0  0  0
   -3.1381    1.3602    4.4444 H   0  0  0  0  0  0
   -5.4799    1.5598    3.7607 H   0  0  0  0  0  0
   -4.8991    1.6997   -1.2444 H   0  0  0  0  0  0
   -4.5009    1.5563   -3.0151 H   0  0  0  0  0  0
   -2.8189    2.4759   -5.1437 H   0  0  0  0  0  0
   -2.0286    0.1827   -5.2722 H   0  0  0  0  0  0
   -3.6728   -0.4197   -5.2930 H   0  0  0  0  0  0
   -2.3027    1.2044   -7.4678 H   0  0  0  0  0  0
   -2.8027   -0.4626   -7.5621 H   0  0  0  0  0  0
   -4.3979    1.0493   -8.7561 H   0  0  0  0  0  0
   -5.1860    0.1895   -7.4572 H   0  0  0  0  0  0
   -4.1930    3.0795   -7.3746 H   0  0  0  0  0  0
   -5.8590    2.5673   -7.4071 H   0  0  0  0  0  0
   -5.6912    1.5806   -5.1959 H   0  0  0  0  0  0
   -5.1003    3.2284   -5.1088 H   0  0  0  0  0  0
   -0.5567    1.3154   -0.2377 O   0  0  0  0  0  0
   -0.0468    0.0357    0.1311 C   0  0  0  0  0  0
    1.4978   -0.0040   -0.0237 C   0  0  0  0  0  0
    1.8858    0.2783   -1.4962 C   0  0  0  0  0  0
    2.1278    1.0885    0.8747 C   0  0  0  0  0  0
    2.0593   -1.3843    0.4327 C   0  0  0  0  0  0
    1.5741   -2.6219   -0.3470 C   0  0  0  0  0  0
   -0.3211   -0.2060    1.1596 H   0  0  0  0  0  0
   -0.5115   -0.7221   -0.5032 H   0  0  0  0  0  0
    2.9605    0.1803   -1.6543 H   0  0  0  0  0  0
    1.6063    1.2889   -1.7979 H   0  0  0  0  0  0
    1.3880   -0.4039   -2.1860 H   0  0  0  0  0  0
    3.2169    1.0816    0.8121 H   0  0  0  0  0  0
    1.8615    0.9473    1.9232 H   0  0  0  0  0  0
    1.7976    2.0885    0.5903 H   0  0  0  0  0  0
    3.1494   -1.3630    0.3834 H   0  0  0  0  0  0
    1.8263   -1.5371    1.4879 H   0  0  0  0  0  0
    2.0366   -3.5265    0.0487 H   0  0  0  0  0  0
    1.8347   -2.5639   -1.4035 H   0  0  0  0  0  0
    0.4955   -2.7556   -0.2706 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 43  1  0  0  0
 37 44  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 39 45  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
 41 42  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
 42 53  1  0  0  0
 42 54  1  0  0  0
 42 55  1  0  0  0
M  END
> <s_m_entry_id>
8051

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34107.6731111238

> <r_psp_Prime_Solv_GB>
-5186.89092398586

> <r_psp_Prime_Coulomb>
-26463.3751846027

> <r_psp_Prime_vdW>
-4051.89422636463

> <r_psp_Prime_Covalent>
4419.95398514849

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.09270939879

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.121517932759

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.342007976264

> <r_psp_Prime_Bond_SGB>
49964.5392207517

> <r_psp_Prime_Angle_Covalent>
2224.74370776931

> <r_psp_Prime_Angle_SGB>
-21650.0341004526

> <r_psp_Prime_Torsion_Covalent>
1727.86826940292

> <r_psp_Prime_NB14_LJ>
4243.17317381267

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25571.7606102818

> <r_psp_Prime_NB14_SGB>
-15620.3583124015

> <r_psp_Prime_NBShort_LJ>
-7880.08445859018

> <r_psp_Prime_NBShort_Lipo>
-2179.09270939879

> <r_psp_Prime_NBShort_Elec>
-53052.5707386035

> <r_psp_Prime_NBShort_SGB>
18018.3632228361

> <r_psp_Prime_NBLong_LJ>
-414.982941587127

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.43494371897

> <r_psp_Prime_NBLong_SGB>
-1162.95068059133

> <r_psp_Prime_Self_SGB>
-34736.4502741282

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
975

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE9bQ0gyXUMoW0NIM10pKFtDSDNdKVtDSDJdW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
38.01006

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,6190785-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1896

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-6.84009262105753

> <r_i_glide_ligand_efficiency>
-0.273603704842301

> <r_i_glide_ligand_efficiency_sa>
-0.800022085341256

> <r_i_glide_ligand_efficiency_ln>
-1.62130693222553

> <r_i_glide_gscore>
-6.84009262105753

> <r_i_glide_evdw>
-25.9167785644531

> <r_i_glide_ecoul>
-1.10014617443085

> <r_i_glide_energy>
-27.016924738884

> <r_i_glide_einternal>
3.92964887619019

> <r_i_glide_emodel>
-31.6556841069389

> <i_i_glide_confnum>
60

> <i_i_glide_posenum>
358

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
6190785

> <s_rge_R1_s_m_title>
6190785

> <s_rge_R1_s_m_entry_id>
17566

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.820

> <s_rge_R1_s_m_smiles>
[*]OCC(C)(C)CC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
675

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
820

> <r_rge_R1_r_sd_MW>
102.1748

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.5637

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCC(C)(C)CC

> <i_rge_R1_i_sd_canvasUID>
761

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCC(C)(C)CC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
f8951ca1dd59f3237aeed98bd6818326ddadd6241e649e3d2b79bba7

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-41.2869210443896

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.30059819796224

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.54746585835073

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0239128495782097

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.253271611487

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.109776358715

> <r_psp_MMGBSA_dG_Bind_vdW>
-41.3663806023492

> <r_psp_Lig_Strain_Energy>
7.66435460807324

> <r_psp_Lig_Strain_Coulomb>
1.7278642107127

> <r_psp_Lig_Strain_Covalent>
2.5476667264628

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0920103213302981

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.797960027043302

> <r_psp_Lig_Strain_vdW>
4.27879401927137

> <r_psp_Ligand_Energy>
28.864850654372

> <r_psp_Ligand_Coulomb>
-0.158772461755028

> <r_psp_Ligand_Covalent>
26.9999934687295

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.31480544982487

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-8.44891998198347

> <r_psp_Ligand_vdW>
12.7873550792059

> <r_psp_Complex_Energy>
-34107.6731111238

> <r_psp_Complex_Coulomb>
-26463.3751846027

> <r_psp_Complex_Covalent>
4419.95398514849

> <r_psp_Complex_Hbond>
-550.121517932759

> <r_psp_Complex_Lipo>
-2179.09270939879

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5186.89092398586

> <r_psp_Complex_vdW>
-4051.89422636463

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.9512756524127

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.02846240871804

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0239128495779823

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.1612612901513

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.9077363857596

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-45.6451746216248

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.65147684177558

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.47721526266338

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.78623755670254

> <r_i_glide_lipo>
-4.31343893617431

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.03585484189868

> <r_i_glide_erotb>
0.970062011402747

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2408

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   342.480

> <r_qp_dipole>
     6.857

> <r_qp_SASA>
   684.143

> <r_qp_FOSA>
   470.081

> <r_qp_FISA>
    44.770

> <r_qp_PISA>
   169.291

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1211.550

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0388061

> <r_qp_ACxDN^.5/SA>
   0.0067182

> <r_qp_glob>
   0.8033642

> <r_qp_QPpolrz>
    40.096

> <r_qp_QPlogPC16>
    11.458

> <r_qp_QPlogPoct>
    17.734

> <r_qp_QPlogPw>
     7.629

> <r_qp_QPlogPo/w>
     5.203

> <r_qp_QPlogS>
    -6.372

> <r_qp_CIQPlogS>
    -5.266

> <r_qp_QPlogHERG>
    -5.521

> <r_qp_QPPCaco>
  3726.890

> <r_qp_QPlogBB>
    -0.261

> <r_qp_QPPMDCK>
  2050.728

> <r_qp_QPlogKp>
    -1.172

> <r_qp_IP(eV)>
     8.391

> <r_qp_EA(eV)>
     0.467

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.933

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    56.208

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00979249503552751

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,6190785
                    3D
 Structure written by MMmdl.
 55 57  0  0  1  0            999 V2000
    3.4874    3.6921    2.9248 C   0  0  0  0  0  0
    3.0595    2.4105    2.5612 C   0  0  0  0  0  0
    2.4419    2.1314    1.3095 C   0  0  0  0  0  0
    2.2691    3.1937    0.4038 C   0  0  0  0  0  0
    2.6912    4.4727    0.7616 C   0  0  0  0  0  0
    3.2856    4.7132    1.9968 C   0  0  0  0  0  0
    2.1240    0.7233    1.2756 C   0  0  0  0  0  0
    2.5661    0.1919    2.4962 C   0  0  0  0  0  0
    3.1246    1.2153    3.2330 N   0  0  0  0  0  0
    2.5684   -1.1846    2.9472 C   0  0  0  0  0  0
    2.6091   -1.3412    4.2860 N   0  0  0  0  0  0
    2.5400   -2.1252    2.1534 O   0  0  0  0  0  0
    2.5965   -2.6206    4.9984 C   0  0  0  0  0  0
    3.1231   -2.5076    6.4499 C   0  0  0  0  0  0
    3.0932   -3.8389    7.2267 C   0  0  0  0  0  0
    1.7163   -4.5190    7.1630 C   0  0  0  0  0  0
    1.2636   -4.7238    5.7086 C   0  0  0  0  0  0
    1.2619   -3.4082    4.9054 C   0  0  0  0  0  0
    3.9553    3.8907    3.8778 H   0  0  0  0  0  0
    1.8135    3.0288   -0.5612 H   0  0  0  0  0  0
    2.5562    5.2906    0.0690 H   0  0  0  0  0  0
    3.6018    5.7170    2.2410 H   0  0  0  0  0  0
    3.5281    1.0560    4.1447 H   0  0  0  0  0  0
    2.5263   -0.5172    4.8627 H   0  0  0  0  0  0
    3.3354   -3.2520    4.4981 H   0  0  0  0  0  0
    4.1404   -2.1131    6.4522 H   0  0  0  0  0  0
    2.5050   -1.7916    6.9945 H   0  0  0  0  0  0
    3.8483   -4.5124    6.8183 H   0  0  0  0  0  0
    3.3733   -3.6668    8.2668 H   0  0  0  0  0  0
    1.7509   -5.4787    7.6801 H   0  0  0  0  0  0
    0.9814   -3.9118    7.6940 H   0  0  0  0  0  0
    1.9267   -5.4409    5.2221 H   0  0  0  0  0  0
    0.2688   -5.1709    5.6891 H   0  0  0  0  0  0
    0.4558   -2.7810    5.2896 H   0  0  0  0  0  0
    1.0190   -3.6289    3.8651 H   0  0  0  0  0  0
   -0.1472   -2.1125   -1.2412 O   0  0  0  0  0  0
   -0.6449   -0.7930   -1.1102 C   0  0  0  0  0  0
   -0.1268   -0.0507    0.1612 C   0  0  2  0  0  0
    1.4395    0.0146    0.1058 C   0  0  0  0  0  0
   -0.5914   -0.8188    1.4278 C   0  0  0  0  0  0
   -0.7096    1.3990    0.1845 C   0  0  0  0  0  0
   -2.2439    1.5443    0.1561 C   0  0  0  0  0  0
   -0.5104   -2.4981   -2.0415 H   0  0  0  0  0  0
   -0.3799   -0.2401   -2.0125 H   0  0  0  0  0  0
   -1.7321   -0.8696   -1.1060 H   0  0  0  0  0  0
    1.7415    0.4948   -0.8263 H   0  0  0  0  0  0
    1.8393   -0.9941    0.0125 H   0  0  0  0  0  0
   -0.3595   -0.2715    2.3419 H   0  0  0  0  0  0
   -0.1128   -1.7954    1.5039 H   0  0  0  0  0  0
   -1.6667   -0.9975    1.4240 H   0  0  0  0  0  0
   -0.3584    1.9151    1.0786 H   0  0  0  0  0  0
   -0.3033    1.9646   -0.6550 H   0  0  0  0  0  0
   -2.5264    2.5946    0.2329 H   0  0  0  0  0  0
   -2.7198    1.0228    0.9860 H   0  0  0  0  0  0
   -2.6720    1.1688   -0.7728 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
 41 42  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
 42 53  1  0  0  0
 42 54  1  0  0  0
 42 55  1  0  0  0
M  END
> <s_m_entry_id>
7715

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34111.7956779209

> <r_psp_Prime_Solv_GB>
-5183.4426464938

> <r_psp_Prime_Coulomb>
-26465.2792642178

> <r_psp_Prime_vdW>
-4055.7270818087

> <r_psp_Prime_Covalent>
4418.8659828864

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.86191582059

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.098218478872

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
469.221327261398

> <r_psp_Prime_Bond_SGB>
49977.8932296899

> <r_psp_Prime_Angle_Covalent>
2228.33496692376

> <r_psp_Prime_Angle_SGB>
-21651.3901462128

> <r_psp_Prime_Torsion_Covalent>
1721.30968870124

> <r_psp_Prime_NB14_LJ>
4240.35788462508

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25598.3641305005

> <r_psp_Prime_NB14_SGB>
-15629.7150746134

> <r_psp_Prime_NBShort_LJ>
-7881.36217479528

> <r_psp_Prime_NBShort_Lipo>
-2179.86191582059

> <r_psp_Prime_NBShort_Elec>
-53080.2688159493

> <r_psp_Prime_NBShort_SGB>
18030.0966690026

> <r_psp_Prime_NBLong_LJ>
-414.722791638493

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.62542123105

> <r_psp_Prime_NBLong_SGB>
-1162.73714554858

> <r_psp_Prime_Self_SGB>
-34747.5901788115

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
639

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NAXShbQ0gzXSkoW0NIMl1bT0hdKVtDSDJdW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
37.471387

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,6190785-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1897

> <i_i_glide_rotatable_bonds>
8

> <r_i_docking_score>
-8.7015374546968

> <r_i_glide_ligand_efficiency>
-0.348061498187872

> <r_i_glide_ligand_efficiency_sa>
-1.01773799359829

> <r_i_glide_ligand_efficiency_ln>
-2.06252514079829

> <r_i_glide_gscore>
-8.7015374546968

> <r_i_glide_evdw>
-36.8669395446777

> <r_i_glide_ecoul>
-0.677065074443817

> <r_i_glide_energy>
-37.5440046191216

> <r_i_glide_einternal>
5.82333946228027

> <r_i_glide_emodel>
-54.5660873604126

> <i_i_glide_confnum>
55

> <i_i_glide_posenum>
265

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
6190785

> <s_rge_R1_s_m_title>
6190785

> <s_rge_R1_s_m_entry_id>
17567

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.820

> <s_rge_R1_s_m_smiles>
[*]CC(C)(CC)CO

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
675

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
820

> <r_rge_R1_r_sd_MW>
102.1748

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.5637

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCC(C)(C)CC

> <i_rge_R1_i_sd_canvasUID>
761

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCC(C)(C)CC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
76537c1b80a5ccd414643ed97189ff6cc0e8c170adea95928714fbd5

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-42.482041100855

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.11570179442788

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.06149768793512

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.000613395690947982

> <r_psp_MMGBSA_dG_Bind_Lipo>
-27.2402850794565

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
31.9704201736677

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.1573586927798

> <r_psp_Lig_Strain_Energy>
6.10645972785963

> <r_psp_Lig_Strain_Coulomb>
1.52079700986132

> <r_psp_Lig_Strain_Covalent>
4.06169855604883

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0733961493572681

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.56852236573596

> <r_psp_Lig_Strain_vdW>
2.01909037832823

> <r_psp_Ligand_Energy>
25.9374039137495

> <r_psp_Ligand_Coulomb>
-1.24774848034877

> <r_psp_Ligand_Covalent>
24.3979593770588

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.09699840365299

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-8.86128630487812

> <r_psp_Ligand_vdW>
13.7454777255706

> <r_psp_Complex_Energy>
-34111.7956779209

> <r_psp_Complex_Coulomb>
-26465.2792642178

> <r_psp_Complex_Covalent>
4418.8659828864

> <r_psp_Complex_Hbond>
-550.098218478872

> <r_psp_Complex_Lipo>
-2179.86191582059

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5183.4426464938

> <r_psp_Complex_vdW>
-4055.7270818087

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.5885008286641

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.6364988043315

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.000613395690720608

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-27.3136812288085

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
33.5389425394051

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.1764490711125

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.6992816440342

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.5489224660513

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.0695168249428

> <r_i_glide_lipo>
-5.57333625724406

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.15335647045503

> <r_i_glide_erotb>
0.970062011402747

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
702

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   342.480

> <r_qp_dipole>
     4.897

> <r_qp_SASA>
   653.189

> <r_qp_FOSA>
   399.553

> <r_qp_FISA>
    91.645

> <r_qp_PISA>
   161.990

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1175.266

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0204045

> <r_qp_ACxDN^.5/SA>
   0.0111371

> <r_qp_glob>
   0.8245506

> <r_qp_QPpolrz>
    37.932

> <r_qp_QPlogPC16>
    11.603

> <r_qp_QPlogPoct>
    18.954

> <r_qp_QPlogPw>
    10.003

> <r_qp_QPlogPo/w>
     4.067

> <r_qp_QPlogS>
    -5.165

> <r_qp_CIQPlogS>
    -4.811

> <r_qp_QPlogHERG>
    -5.143

> <r_qp_QPPCaco>
  1339.141

> <r_qp_QPlogBB>
    -0.757

> <r_qp_QPPMDCK>
   678.319

> <r_qp_QPlogKp>
    -1.966

> <r_qp_IP(eV)>
     8.319

> <r_qp_EA(eV)>
     0.337

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.538

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    67.821

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0253486397261994

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,6202259
                    3D
 Structure written by MMmdl.
 43 46  0  0  1  0            999 V2000
   -3.3466    1.7615    0.0188 C   0  0  0  0  0  0
   -2.2033    0.9575   -0.0495 C   0  0  0  0  0  0
   -2.2587   -0.4664   -0.0341 C   0  0  0  0  0  0
   -3.5242   -1.0759    0.0646 C   0  0  0  0  0  0
   -4.6655   -0.2796    0.1337 C   0  0  0  0  0  0
   -4.5750    1.1085    0.1104 C   0  0  0  0  0  0
   -0.9001   -0.9604   -0.1190 C   0  0  0  0  0  0
   -0.0724    0.1742   -0.1759 C   0  0  0  0  0  0
   -0.8754    1.2936   -0.1440 N   0  0  0  0  0  0
    1.3572    0.2663   -0.3751 C   0  0  0  0  0  0
    1.9404    1.3211    0.2287 N   0  0  0  0  0  0
    1.9707   -0.5707   -1.0391 O   0  0  0  0  0  0
    3.3659    1.6515    0.1788 C   0  0  0  0  0  0
    3.8707    2.1637   -1.1964 C   0  0  0  0  0  0
    5.3633    2.5492   -1.2023 C   0  0  0  0  0  0
    5.7253    3.5041   -0.0532 C   0  0  0  0  0  0
    5.3158    2.9189    1.3078 C   0  0  0  0  0  0
    3.8208    2.5474    1.3559 C   0  0  0  0  0  0
   -3.2905    2.8400    0.0037 H   0  0  0  0  0  0
   -3.6235   -2.1505    0.0893 H   0  0  0  0  0  0
   -5.6365   -0.7472    0.2076 H   0  0  0  0  0  0
   -5.4806    1.6948    0.1661 H   0  0  0  0  0  0
   -0.4914    2.2255   -0.2038 H   0  0  0  0  0  0
    1.3505    1.9842    0.7091 H   0  0  0  0  0  0
    3.8999    0.7115    0.3417 H   0  0  0  0  0  0
    3.6945    1.4157   -1.9706 H   0  0  0  0  0  0
    3.2945    3.0472   -1.4756 H   0  0  0  0  0  0
    5.9685    1.6447   -1.1235 H   0  0  0  0  0  0
    5.6242    3.0044   -2.1585 H   0  0  0  0  0  0
    6.7968    3.7076   -0.0625 H   0  0  0  0  0  0
    5.2303    4.4647   -0.2039 H   0  0  0  0  0  0
    5.9151    2.0306    1.5143 H   0  0  0  0  0  0
    5.5464    3.6299    2.1022 H   0  0  0  0  0  0
    3.2452    3.4743    1.3371 H   0  0  0  0  0  0
    3.6026    2.0591    2.3068 H   0  0  0  0  0  0
    0.9631   -4.0711    0.5084 C   0  0  0  0  0  0
    0.1200   -5.0024   -0.0983 C   0  0  0  0  0  0
   -1.0335   -4.6017   -0.6986 N   0  0  0  0  0  0
   -1.3552   -3.2940   -0.7055 N   0  0  0  0  0  0
   -0.5054   -2.4095   -0.1105 C   0  0  0  0  0  0
    0.6541   -2.7500    0.5141 N   0  0  0  0  0  0
    1.8823   -4.3690    0.9911 H   0  0  0  0  0  0
    0.3513   -6.0571   -0.1110 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 41  1  0  0  0
 36 37  2  0  0  0
 36 42  1  0  0  0
 37 38  1  0  0  0
 37 43  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 40 41  2  0  0  0
M  END
> <s_m_entry_id>
7212

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34107.4802692751

> <r_psp_Prime_Solv_GB>
-5188.40572918428

> <r_psp_Prime_Coulomb>
-26474.3725615839

> <r_psp_Prime_vdW>
-4047.77191354649

> <r_psp_Prime_Covalent>
4421.32880537481

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2171.8816530235

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.12468332424

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.610743506996

> <r_psp_Prime_Bond_SGB>
49971.4981017569

> <r_psp_Prime_Angle_Covalent>
2222.81235506789

> <r_psp_Prime_Angle_SGB>
-21654.795895679

> <r_psp_Prime_Torsion_Covalent>
1729.90570679992

> <r_psp_Prime_NB14_LJ>
4248.54351127471

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25567.8996785143

> <r_psp_Prime_NB14_SGB>
-15625.9514524169

> <r_psp_Prime_NBShort_LJ>
-7881.75603978145

> <r_psp_Prime_NBShort_Lipo>
-2171.8816530235

> <r_psp_Prime_NBShort_Elec>
-53062.029814935

> <r_psp_Prime_NBShort_SGB>
18025.2376674526

> <r_psp_Prime_NBLong_LJ>
-414.559385039749

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.75757483678

> <r_psp_Prime_NBLong_SGB>
-1164.03347221854

> <r_psp_Prime_Self_SGB>
-34740.3606780794

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
136

> <i_lp_mmshare_version>
53156

> <s_epik_input>
bjFbY0hdW2NIXW5uYzEtYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
49.92077

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,6202259-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1515

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.6909132552058

> <r_i_glide_ligand_efficiency>
-0.362121385633575

> <r_i_glide_ligand_efficiency_sa>
-1.04453882455176

> <r_i_glide_ligand_efficiency_ln>
-2.08013434199387

> <r_i_glide_gscore>
-8.6909132552058

> <r_i_glide_evdw>
-44.003833770752

> <r_i_glide_ecoul>
-2.11044239997864

> <r_i_glide_energy>
-46.1142761707306

> <r_i_glide_einternal>
1.81411516666412

> <r_i_glide_emodel>
-67.3885346577799

> <i_i_glide_confnum>
23

> <i_i_glide_posenum>
235

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
6202259

> <s_rge_R1_s_m_title>
6202259

> <s_rge_R1_s_m_entry_id>
17237

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.643

> <s_rge_R1_s_m_smiles>
[*]c1nccnn1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
515

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
643

> <r_rge_R1_r_sd_MW>
81.076

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
3

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
38.67

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.4161

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
c1cnncn1

> <i_rge_R1_i_sd_canvasUID>
584

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
c1cnncn1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
c08b556526f504439a96523f89bb7d4f118f71c3f531e1c75dfeb53d

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-41.0077853249895

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.63941593892378

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.10505009203916

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.02707824105903

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.3162134262461

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
29.4436276166116

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.5737554273137

> <r_psp_Lig_Strain_Energy>
3.87798489262155

> <r_psp_Lig_Strain_Coulomb>
1.06121292024475

> <r_psp_Lig_Strain_Covalent>
2.10525096015271

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0200543103922746

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.177736417610305

> <r_psp_Lig_Strain_vdW>
0.869203119442147

> <r_psp_Ligand_Energy>
28.7785567836442

> <r_psp_Ligand_Coulomb>
-10.8173317019568

> <r_psp_Ligand_Covalent>
28.8172294613586

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.04080725977232

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.2975764382986

> <r_psp_Ligand_vdW>
23.1170427223134

> <r_psp_Complex_Energy>
-34107.4802692751

> <r_psp_Complex_Coulomb>
-26474.3725615839

> <r_psp_Complex_Covalent>
4421.32880537481

> <r_psp_Complex_Hbond>
-550.12468332424

> <r_psp_Complex_Lipo>
-2171.8816530235

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.40572918428

> <r_psp_Complex_vdW>
-4047.77191354649

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-44.8857702175592

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.70062885920925

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0270782410588026

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.3362677366335

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
29.6213640342239

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.4429585467606

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.70865772187456

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.56298658281185

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.81504475292374

> <r_i_glide_lipo>
-4.40014936907688

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.49767819009867

> <r_i_glide_erotb>
0.723672352504143

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
718

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   321.381

> <r_qp_dipole>
     7.341

> <r_qp_SASA>
   620.145

> <r_qp_FOSA>
   237.328

> <r_qp_FISA>
   102.940

> <r_qp_PISA>
   279.876

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1062.461

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     6.000

> <r_qp_dip^2/V>
   0.0507169

> <r_qp_ACxDN^.5/SA>
   0.0136827

> <r_qp_glob>
   0.8119837

> <r_qp_QPpolrz>
    37.754

> <r_qp_QPlogPC16>
    11.195

> <r_qp_QPlogPoct>
    19.160

> <r_qp_QPlogPw>
    12.214

> <r_qp_QPlogPo/w>
     2.790

> <r_qp_QPlogS>
    -4.666

> <r_qp_CIQPlogS>
    -4.221

> <r_qp_QPlogHERG>
    -5.909

> <r_qp_QPPCaco>
  1046.452

> <r_qp_QPlogBB>
    -0.598

> <r_qp_QPPMDCK>
   519.594

> <r_qp_QPlogKp>
    -2.239

> <r_qp_IP(eV)>
     8.500

> <r_qp_EA(eV)>
     0.882

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.236

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    83.604

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0159223357036129

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,6202259
                    3D
 Structure written by MMmdl.
 43 46  0  0  1  0            999 V2000
   -3.3526    1.7628    0.0174 C   0  0  0  0  0  0
   -2.2082    0.9596   -0.0423 C   0  0  0  0  0  0
   -2.2630   -0.4643   -0.0218 C   0  0  0  0  0  0
   -3.5277   -1.0744    0.0815 C   0  0  0  0  0  0
   -4.6699   -0.2786    0.1439 C   0  0  0  0  0  0
   -4.5808    1.1093    0.1096 C   0  0  0  0  0  0
   -0.9049   -0.9563   -0.1038 C   0  0  0  0  0  0
   -0.0758    0.1774   -0.1586 C   0  0  0  0  0  0
   -0.8798    1.2965   -0.1306 N   0  0  0  0  0  0
    1.3548    0.2671   -0.3548 C   0  0  0  0  0  0
    1.9371    1.3299    0.2362 N   0  0  0  0  0  0
    1.9703   -0.5803   -1.0032 O   0  0  0  0  0  0
    3.3639    1.6564    0.1889 C   0  0  0  0  0  0
    3.8758    2.1499   -1.1904 C   0  0  0  0  0  0
    5.3699    2.5301   -1.1956 C   0  0  0  0  0  0
    5.7314    3.4989   -0.0579 C   0  0  0  0  0  0
    5.3128    2.9342    1.3091 C   0  0  0  0  0  0
    3.8163    2.5671    1.3558 C   0  0  0  0  0  0
   -3.2974    2.8414   -0.0038 H   0  0  0  0  0  0
   -3.6264   -2.1484    0.1221 H   0  0  0  0  0  0
   -5.6404   -0.7467    0.2231 H   0  0  0  0  0  0
   -5.4870    1.6954    0.1601 H   0  0  0  0  0  0
   -0.4961    2.2286   -0.1896 H   0  0  0  0  0  0
    1.3454    2.0043    0.6984 H   0  0  0  0  0  0
    3.8951    0.7173    0.3668 H   0  0  0  0  0  0
    3.6998    1.3932   -1.9561 H   0  0  0  0  0  0
    3.3039    3.0321   -1.4822 H   0  0  0  0  0  0
    5.9717    1.6246   -1.1030 H   0  0  0  0  0  0
    5.6354    2.9719   -2.1569 H   0  0  0  0  0  0
    6.8039    3.6967   -0.0650 H   0  0  0  0  0  0
    5.2419    4.4597   -0.2236 H   0  0  0  0  0  0
    5.9090    2.0477    1.5317 H   0  0  0  0  0  0
    5.5413    3.6560    2.0942 H   0  0  0  0  0  0
    3.2435    3.4953    1.3221 H   0  0  0  0  0  0
    3.5924    2.0926    2.3124 H   0  0  0  0  0  0
   -0.5142   -2.4044   -0.1251 C   0  0  0  0  0  0
   -1.2753   -3.3882   -0.7673 C   0  0  0  0  0  0
   -0.8925   -4.6941   -0.7426 N   0  0  0  0  0  0
    0.2295   -5.0438   -0.0858 N   0  0  0  0  0  0
    0.9422   -4.0652    0.5333 C   0  0  0  0  0  0
    0.6166   -2.7485    0.5492 N   0  0  0  0  0  0
   -2.1718   -3.1529   -1.3206 H   0  0  0  0  0  0
    1.8398   -4.3601    1.0562 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 41  1  0  0  0
 36 37  2  0  0  0
 37 38  1  0  0  0
 37 42  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 40 41  2  0  0  0
 40 43  1  0  0  0
M  END
> <s_m_entry_id>
7140

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34118.6249120186

> <r_psp_Prime_Solv_GB>
-5190.87651937335

> <r_psp_Prime_Coulomb>
-26480.446197305

> <r_psp_Prime_vdW>
-4048.23399936254

> <r_psp_Prime_Covalent>
4419.20006826964

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2171.89203899092

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.123691268807

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.535507601975

> <r_psp_Prime_Bond_SGB>
49971.7652592446

> <r_psp_Prime_Angle_Covalent>
2222.69987362095

> <r_psp_Prime_Angle_SGB>
-21656.2220618644

> <r_psp_Prime_Torsion_Covalent>
1727.96468704671

> <r_psp_Prime_NB14_LJ>
4248.65374316151

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25558.1499158493

> <r_psp_Prime_NB14_SGB>
-15623.4578003577

> <r_psp_Prime_NBShort_LJ>
-7882.23703242295

> <r_psp_Prime_NBShort_Lipo>
-2171.89203899092

> <r_psp_Prime_NBShort_Elec>
-53057.6202758521

> <r_psp_Prime_NBShort_SGB>
18024.1141942413

> <r_psp_Prime_NBLong_LJ>
-414.650710101096

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.02416269775

> <r_psp_Prime_NBLong_SGB>
-1166.41072571824

> <r_psp_Prime_Self_SGB>
-34740.665384919

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
64

> <i_lp_mmshare_version>
53156

> <s_epik_input>
bjFbY0hdbm5bY0hdYzEtYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
47.970616

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,6202259-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1513

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.63338678050004

> <r_i_glide_ligand_efficiency>
-0.359724449187502

> <r_i_glide_ligand_efficiency_sa>
-1.03762486344028

> <r_i_glide_ligand_efficiency_ln>
-2.06636561687886

> <r_i_glide_gscore>
-8.63338678050004

> <r_i_glide_evdw>
-44.6083984375

> <r_i_glide_ecoul>
-1.78663897514343

> <r_i_glide_energy>
-46.3950374126434

> <r_i_glide_einternal>
2.28064203262329

> <r_i_glide_emodel>
-68.1946701369897

> <i_i_glide_confnum>
37

> <i_i_glide_posenum>
178

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
6202259

> <s_rge_R1_s_m_title>
6202259

> <s_rge_R1_s_m_entry_id>
17235

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.643

> <s_rge_R1_s_m_smiles>
[*]c1cnncn1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
515

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
643

> <r_rge_R1_r_sd_MW>
81.076

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
3

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
38.67

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.4161

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
c1cnncn1

> <i_rge_R1_i_sd_canvasUID>
584

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
c1cnncn1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
fc652d8c6b75e3a193489a4ef92e8b9d62458a422f5b67ff92ec461d

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-44.2523463310426

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.10161878911094

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.35916238756818

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0260861856260135

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.2480776025168

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
26.6374822602438

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.8732084015264

> <r_psp_Lig_Strain_Energy>
3.94433736406482

> <r_psp_Lig_Strain_Coulomb>
0.587904749420368

> <r_psp_Lig_Strain_Covalent>
2.35936325568001

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.00850687259615412

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.0159556326879056

> <r_psp_Lig_Strain_vdW>
1.00451811905621

> <r_psp_Ligand_Energy>
20.8784750462741

> <r_psp_Ligand_Coulomb>
-16.4287645729341

> <r_psp_Ligand_Covalent>
26.4343800606616

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.11932905092633

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.9622212710061

> <r_psp_Ligand_vdW>
22.954409880479

> <r_psp_Complex_Energy>
-34118.6249120186

> <r_psp_Complex_Coulomb>
-26480.446197305

> <r_psp_Complex_Covalent>
4419.20006826964

> <r_psp_Complex_Hbond>
-550.123691268807

> <r_psp_Complex_Lipo>
-2171.89203899092

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.87651937335

> <r_psp_Complex_vdW>
-4048.23399936254

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.1966836950596

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.68952353857094

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0260861856257861

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.256584475108

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
26.6534378929327

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.8777265205872

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.84384776379344

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.76577164569017

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.5916170848755

> <r_i_glide_lipo>
-4.22971312773669

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.62893023712098

> <r_i_glide_erotb>
0.723672352504143

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
823

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   321.381

> <r_qp_dipole>
    10.470

> <r_qp_SASA>
   614.427

> <r_qp_FOSA>
   237.551

> <r_qp_FISA>
   123.415

> <r_qp_PISA>
   253.462

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1056.393

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     6.500

> <r_qp_dip^2/V>
   0.1037772

> <r_qp_ACxDN^.5/SA>
   0.0149609

> <r_qp_glob>
   0.8164160

> <r_qp_QPpolrz>
    37.259

> <r_qp_QPlogPC16>
    11.097

> <r_qp_QPlogPoct>
    20.058

> <r_qp_QPlogPw>
    12.652

> <r_qp_QPlogPo/w>
     2.503

> <r_qp_QPlogS>
    -4.399

> <r_qp_CIQPlogS>
    -4.043

> <r_qp_QPlogHERG>
    -5.711

> <r_qp_QPPCaco>
   669.203

> <r_qp_QPlogBB>
    -0.791

> <r_qp_QPPMDCK>
   320.478

> <r_qp_QPlogKp>
    -2.709

> <r_qp_IP(eV)>
     8.744

> <r_qp_EA(eV)>
     1.096

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.140

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    92.174

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    86.819

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00941862809135708

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,6202259
                    3D
 Structure written by MMmdl.
 43 46  0  0  1  0            999 V2000
   -3.3288    1.7647    0.0700 C   0  0  0  0  0  0
   -2.1903    0.9545   -0.0004 C   0  0  0  0  0  0
   -2.2553   -0.4687   -0.0145 C   0  0  0  0  0  0
   -3.5253   -1.0717    0.0626 C   0  0  0  0  0  0
   -4.6621   -0.2689    0.1351 C   0  0  0  0  0  0
   -4.5624    1.1187    0.1365 C   0  0  0  0  0  0
   -0.8998   -0.9685   -0.0955 C   0  0  0  0  0  0
   -0.0616    0.1600   -0.1177 C   0  0  0  0  0  0
   -0.8593    1.2833   -0.0714 N   0  0  0  0  0  0
    1.3722    0.2461   -0.3010 C   0  0  0  0  0  0
    1.9477    1.3250    0.2678 N   0  0  0  0  0  0
    1.9958   -0.6131   -0.9257 O   0  0  0  0  0  0
    3.3715    1.6635    0.2186 C   0  0  0  0  0  0
    3.8993    2.0809   -1.1803 C   0  0  0  0  0  0
    5.3877    2.4823   -1.1860 C   0  0  0  0  0  0
    5.7169    3.5231   -0.1038 C   0  0  0  0  0  0
    5.2885    3.0323    1.2881 C   0  0  0  0  0  0
    3.7974    2.6454    1.3368 C   0  0  0  0  0  0
   -3.2649    2.8430    0.0753 H   0  0  0  0  0  0
   -3.6324   -2.1457    0.0754 H   0  0  0  0  0  0
   -5.6367   -0.7311    0.1943 H   0  0  0  0  0  0
   -5.4644    1.7104    0.1941 H   0  0  0  0  0  0
   -0.4688    2.2138   -0.1054 H   0  0  0  0  0  0
    1.3500    2.0028    0.7172 H   0  0  0  0  0  0
    3.9081    0.7413    0.4569 H   0  0  0  0  0  0
    3.7466    1.2778   -1.9023 H   0  0  0  0  0  0
    3.3205    2.9360   -1.5329 H   0  0  0  0  0  0
    6.0010    1.5933   -1.0297 H   0  0  0  0  0  0
    5.6632    2.8691   -2.1679 H   0  0  0  0  0  0
    6.7860    3.7396   -0.1087 H   0  0  0  0  0  0
    5.2133    4.4635   -0.3331 H   0  0  0  0  0  0
    5.8944    2.1695    1.5694 H   0  0  0  0  0  0
    5.4955    3.8022    2.0325 H   0  0  0  0  0  0
    3.2129    3.5620    1.2419 H   0  0  0  0  0  0
    3.5675    2.2233    2.3164 H   0  0  0  0  0  0
   -1.2816   -3.3865   -0.8151 C   0  0  0  0  0  0
   -0.5222   -2.4193   -0.1461 C   0  0  0  0  0  0
    0.5986   -2.7953    0.5356 N   0  0  0  0  0  0
    0.9784   -4.0871    0.5473 N   0  0  0  0  0  0
    0.2104   -4.9856   -0.1243 C   0  0  0  0  0  0
   -0.9198   -4.6943   -0.8153 N   0  0  0  0  0  0
   -2.1702   -3.1302   -1.3723 H   0  0  0  0  0  0
    0.5272   -6.0176   -0.1063 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 41  1  0  0  0
 36 37  2  0  0  0
 36 42  1  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 40 41  2  0  0  0
 40 43  1  0  0  0
M  END
> <s_m_entry_id>
7144

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34102.21099384

> <r_psp_Prime_Solv_GB>
-5189.07596576212

> <r_psp_Prime_Coulomb>
-26464.6004758752

> <r_psp_Prime_vdW>
-4048.76829221557

> <r_psp_Prime_Covalent>
4418.51521325164

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2171.85500856788

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.173930683349

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.578098610176

> <r_psp_Prime_Bond_SGB>
49969.0583876487

> <r_psp_Prime_Angle_Covalent>
2222.41058027992

> <r_psp_Prime_Angle_SGB>
-21649.3936845754

> <r_psp_Prime_Torsion_Covalent>
1727.52653436155

> <r_psp_Prime_NB14_LJ>
4248.30173075597

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25584.5113242858

> <r_psp_Prime_NB14_SGB>
-15630.5195612435

> <r_psp_Prime_NBShort_LJ>
-7882.41242372604

> <r_psp_Prime_NBShort_Lipo>
-2171.85500856788

> <r_psp_Prime_NBShort_Elec>
-53066.8299072464

> <r_psp_Prime_NBShort_SGB>
18027.1601023681

> <r_psp_Prime_NBLong_LJ>
-414.657599245506

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.71810708541

> <r_psp_Prime_NBLong_SGB>
-1164.98024052998

> <r_psp_Prime_Self_SGB>
-34740.40096943

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
68

> <i_lp_mmshare_version>
53156

> <s_epik_input>
bjFuW2NIXW5bY0hdYzEtYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
48.815641

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,6202259-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1514

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.58589176638868

> <r_i_glide_ligand_efficiency>
-0.357745490266195

> <r_i_glide_ligand_efficiency_sa>
-1.0319165581385

> <r_i_glide_ligand_efficiency_ln>
-2.05499788059783

> <r_i_glide_gscore>
-8.58589176638868

> <r_i_glide_evdw>
-44.5209083557129

> <r_i_glide_ecoul>
-1.8594092130661

> <r_i_glide_energy>
-46.380317568779

> <r_i_glide_einternal>
1.88993918895721

> <r_i_glide_emodel>
-67.5526809422782

> <i_i_glide_confnum>
37

> <i_i_glide_posenum>
324

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
6202259

> <s_rge_R1_s_m_title>
6202259

> <s_rge_R1_s_m_entry_id>
17236

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.643

> <s_rge_R1_s_m_smiles>
[*]c1cncnn1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
515

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
643

> <r_rge_R1_r_sd_MW>
81.076

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
3

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
38.67

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.4161

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
c1cnncn1

> <i_rge_R1_i_sd_canvasUID>
584

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
c1cnncn1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
853c040f1a6a9f5e3f8bbe46d978197badb0a0849fc040c8c3e91cea

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-44.7733659677324

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.25340723150657

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.61798169843223

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0763256001681611

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.2718246035633

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.3875205366912

> <r_psp_MMGBSA_dG_Bind_vdW>
-48.1773107675153

> <r_psp_Lig_Strain_Energy>
3.00278233005685

> <r_psp_Lig_Strain_Coulomb>
0.420564883616855

> <r_psp_Lig_Strain_Covalent>
1.61818256654422

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.00558750638934069

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.0809990550320379

> <r_psp_Lig_Strain_vdW>
1.05062144131715

> <r_psp_Ligand_Energy>
37.813412861521

> <r_psp_Ligand_Coulomb>
0.568745299344663

> <r_psp_Ligand_Covalent>
26.4907057318013

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.05855162683935

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.9117059362181

> <r_psp_Ligand_vdW>
22.7242193934326

> <r_psp_Complex_Energy>
-34102.21099384

> <r_psp_Complex_Coulomb>
-26464.6004758752

> <r_psp_Complex_Covalent>
4418.51521325164

> <r_psp_Complex_Hbond>
-550.173930683349

> <r_psp_Complex_Lipo>
-2171.85500856788

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.07596576212

> <r_psp_Complex_vdW>
-4048.76829221557

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-47.7761482977367

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.67397211516436

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0763256001679338

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.2662370971689

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.4685195917255

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.227932208837

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.86555691532218

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.79833537298327

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.7163209919686

> <r_i_glide_lipo>
-4.22359198215291

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.58101533699435

> <r_i_glide_erotb>
0.723672352504143

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
919

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   321.381

> <r_qp_dipole>
     8.559

> <r_qp_SASA>
   614.616

> <r_qp_FOSA>
   237.506

> <r_qp_FISA>
   121.101

> <r_qp_PISA>
   256.008

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1056.277

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     6.500

> <r_qp_dip^2/V>
   0.0693574

> <r_qp_ACxDN^.5/SA>
   0.0149563

> <r_qp_glob>
   0.8161063

> <r_qp_QPpolrz>
    37.279

> <r_qp_QPlogPC16>
    11.097

> <r_qp_QPlogPoct>
    19.585

> <r_qp_QPlogPw>
    12.654

> <r_qp_QPlogPo/w>
     2.517

> <r_qp_QPlogS>
    -4.411

> <r_qp_CIQPlogS>
    -4.043

> <r_qp_QPlogHERG>
    -5.728

> <r_qp_QPPCaco>
   703.881

> <r_qp_QPlogBB>
    -0.769

> <r_qp_QPPMDCK>
   338.466

> <r_qp_QPlogKp>
    -2.658

> <r_qp_IP(eV)>
     8.673

> <r_qp_EA(eV)>
     0.939

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.140

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    92.645

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    86.803

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.010531484399659

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,6206528
                    3D
 Structure written by MMmdl.
 54 57  0  0  1  0            999 V2000
   -3.6493    1.4760   -0.0318 C   0  0  0  0  0  0
   -2.4812    0.7054   -0.0298 C   0  0  0  0  0  0
   -1.1687    1.2719   -0.0222 C   0  0  0  0  0  0
   -1.0806    2.6797   -0.0171 C   0  0  0  0  0  0
   -2.2396    3.4519   -0.0206 C   0  0  0  0  0  0
   -3.4961    2.8596   -0.0279 C   0  0  0  0  0  0
   -0.2304    0.1576   -0.0244 C   0  0  0  0  0  0
   -0.9969   -1.0171   -0.0300 C   0  0  0  0  0  0
   -2.3261   -0.6572   -0.0380 N   0  0  0  0  0  0
   -0.5481   -2.4016   -0.0615 C   0  0  0  0  0  0
   -1.5267   -3.3272    0.0311 N   0  0  0  0  0  0
    0.6439   -2.6856   -0.1896 O   0  0  0  0  0  0
   -1.3389   -4.7803    0.0058 C   0  0  0  0  0  0
   -0.6970   -5.3665   -1.2818 C   0  0  0  0  0  0
   -0.5832   -6.9032   -1.2660 C   0  0  0  0  0  0
    0.0916   -7.4225    0.0141 C   0  0  0  0  0  0
   -0.6403   -6.9261    1.2718 C   0  0  0  0  0  0
   -0.7665   -5.3901    1.3112 C   0  0  0  0  0  0
   -4.6315    1.0267   -0.0380 H   0  0  0  0  0  0
   -0.1352    3.1894   -0.0118 H   0  0  0  0  0  0
   -2.1604    4.5292   -0.0180 H   0  0  0  0  0  0
   -4.3745    3.4884   -0.0312 H   0  0  0  0  0  0
   -3.0636   -1.3464   -0.0537 H   0  0  0  0  0  0
   -2.3906   -3.0194    0.4522 H   0  0  0  0  0  0
   -2.3659   -5.1476   -0.0382 H   0  0  0  0  0  0
   -1.2619   -5.0536   -2.1612 H   0  0  0  0  0  0
    0.3116   -4.9693   -1.3989 H   0  0  0  0  0  0
   -1.5791   -7.3404   -1.3531 H   0  0  0  0  0  0
   -0.0271   -7.2416   -2.1411 H   0  0  0  0  0  0
    0.1164   -8.5128    0.0047 H   0  0  0  0  0  0
    1.1317   -7.0936    0.0405 H   0  0  0  0  0  0
   -1.6363   -7.3703    1.3074 H   0  0  0  0  0  0
   -0.1215   -7.2773    2.1647 H   0  0  0  0  0  0
    0.2289   -4.9789    1.4865 H   0  0  0  0  0  0
   -1.3817   -5.1010    2.1645 H   0  0  0  0  0  0
    3.5426    0.5435   -0.0420 C   0  0  0  0  0  0
    2.1688    1.2603   -0.0137 C   0  0  0  0  0  0
    1.1540    0.2052   -0.0231 N   0  0  0  0  0  0
    2.0727    2.2238   -1.2212 C   0  0  0  0  0  0
    2.4699    3.6206   -0.7075 C   0  0  0  0  0  0
    2.7425    3.4871    0.7984 C   0  0  0  0  0  0
    2.0970    2.1664    1.2332 C   0  0  0  0  0  0
    4.3718    1.2519   -0.0544 H   0  0  0  0  0  0
    3.6492   -0.0878   -0.9258 H   0  0  0  0  0  0
    3.6810   -0.0975    0.8303 H   0  0  0  0  0  0
    1.6225   -0.6899   -0.0032 H   0  0  0  0  0  0
    2.7152    1.9126   -2.0467 H   0  0  0  0  0  0
    1.0689    2.2555   -1.6438 H   0  0  0  0  0  0
    3.3509    3.9974   -1.2286 H   0  0  0  0  0  0
    1.6681    4.3369   -0.8916 H   0  0  0  0  0  0
    3.8183    3.4488    0.9766 H   0  0  0  0  0  0
    2.3540    4.3358    1.3626 H   0  0  0  0  0  0
    1.0734    2.3411    1.5584 H   0  0  0  0  0  0
    2.6065    1.7345    2.0961 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 38 46  1  0  0  0
 39 40  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
 41 42  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
 42 53  1  0  0  0
 42 54  1  0  0  0
M  END
> <s_m_entry_id>
7903

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34112.5246908146

> <r_psp_Prime_Solv_GB>
-5191.24598778959

> <r_psp_Prime_Coulomb>
-26488.1787563799

> <r_psp_Prime_vdW>
-4057.6522767013

> <r_psp_Prime_Covalent>
4450.53082616258

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.62752449305

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.09843762571

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.641012738134

> <r_psp_Prime_Bond_SGB>
49967.7247902627

> <r_psp_Prime_Angle_Covalent>
2232.48346324443

> <r_psp_Prime_Angle_SGB>
-21655.6474053217

> <r_psp_Prime_Torsion_Covalent>
1749.40635018002

> <r_psp_Prime_NB14_LJ>
4239.32870553995

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25531.6941991552

> <r_psp_Prime_NB14_SGB>
-15614.4185654906

> <r_psp_Prime_NBShort_LJ>
-7882.07172994673

> <r_psp_Prime_NBShort_Lipo>
-2179.62752449305

> <r_psp_Prime_NBShort_Elec>
-53037.9291688471

> <r_psp_Prime_NBShort_SGB>
18014.1066335695

> <r_psp_Prime_NBLong_LJ>
-414.909252294528

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.05621331199

> <r_psp_Prime_NBLong_SGB>
-1164.6798561317

> <r_psp_Prime_Self_SGB>
-34738.3315846778

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
827

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIMl0xW0NIMl1bQ0gyXVtDSDJdQzEoW0NIM10pW05IXWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
51.206242

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,6206528-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
459

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.3668316232895

> <r_i_glide_ligand_efficiency>
-0.33467326493158

> <r_i_glide_ligand_efficiency_sa>
-0.978590562115566

> <r_i_glide_ligand_efficiency_ln>
-1.98318982843039

> <r_i_glide_gscore>
-8.3668316232895

> <r_i_glide_evdw>
-41.253116607666

> <r_i_glide_ecoul>
-0.650736808776855

> <r_i_glide_energy>
-41.9038534164429

> <r_i_glide_einternal>
4.22372245788574

> <r_i_glide_emodel>
-59.9022398254132

> <i_i_glide_confnum>
374

> <i_i_glide_posenum>
351

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
6206528

> <s_rge_R1_s_m_title>
6206528

> <s_rge_R1_s_m_entry_id>
16296

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.196

> <s_rge_R1_s_m_smiles>
[*]NC1(C)CCCC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
125

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
196

> <r_rge_R1_r_sd_MW>
99.1741

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.02

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.9595

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC1(N)CCCC1

> <i_rge_R1_i_sd_canvasUID>
142

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC1(N)CCCC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
05320ec86533a330592dc4088b7b12245c426bf43b86c34d88408c6f

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-35.861022154364

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.12181039411371

> <r_psp_MMGBSA_dG_Bind_Covalent>
16.5553118353419

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.000832542528769409

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.0900713396522

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
22.1090119803375

> <r_psp_MMGBSA_dG_Bind_vdW>
-44.3126316936546

> <r_psp_Lig_Strain_Energy>
20.1074702119048

> <r_psp_Lig_Strain_Coulomb>
-0.089012530183588

> <r_psp_Lig_Strain_Covalent>
16.5555127034558

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.584186633947032

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.498146950739439

> <r_psp_Lig_Strain_vdW>
3.55493035542499

> <r_psp_Ligand_Energy>
18.5873720735849

> <r_psp_Ligand_Coulomb>
-25.1411320428339

> <r_psp_Ligand_Covalent>
43.5689885058277

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-3.01282081591696

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-6.80321940733694

> <r_psp_Ligand_vdW>
9.97555583384498

> <r_psp_Complex_Energy>
-34112.5246908146

> <r_psp_Complex_Coulomb>
-26488.1787563799

> <r_psp_Complex_Covalent>
4450.53082616258

> <r_psp_Complex_Hbond>
-550.09843762571

> <r_psp_Complex_Lipo>
-2179.62752449305

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5191.24598778959

> <r_psp_Complex_vdW>
-4057.6522767013

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-55.9684923662207

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.03279786396888

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.000832542528542035

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.6742579735946

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
22.6071589310786

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-47.867562049084

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.43444088617456

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.15166132926184

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.50013691869785

> <r_i_glide_lipo>
-5.16818445021147

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.85947947756364

> <r_i_glide_erotb>
0.821098656185444

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1287

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   339.480

> <r_qp_dipole>
     3.253

> <r_qp_SASA>
   657.265

> <r_qp_FOSA>
   453.274

> <r_qp_FISA>
    52.052

> <r_qp_PISA>
   151.938

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1163.264

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0090983

> <r_qp_ACxDN^.5/SA>
   0.0053792

> <r_qp_glob>
   0.8138488

> <r_qp_QPpolrz>
    39.282

> <r_qp_QPlogPC16>
    10.914

> <r_qp_QPlogPoct>
    16.742

> <r_qp_QPlogPw>
     7.198

> <r_qp_QPlogPo/w>
     4.596

> <r_qp_QPlogS>
    -5.227

> <r_qp_CIQPlogS>
    -4.404

> <r_qp_QPlogHERG>
    -5.995

> <r_qp_QPPCaco>
   792.847

> <r_qp_QPlogBB>
     0.197

> <r_qp_QPPMDCK>
   425.859

> <r_qp_QPlogKp>
    -3.622

> <r_qp_IP(eV)>
     7.337

> <r_qp_EA(eV)>
     0.153

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     1.020

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    56.918

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
11

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00048028465326509

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,6207827
                    3D
 Structure written by MMmdl.
 45 48  0  0  1  0            999 V2000
   -3.3407    1.7643   -0.0697 C   0  0  0  0  0  0
   -2.2034    0.9531    0.0118 C   0  0  0  0  0  0
   -2.2714   -0.4703    0.0175 C   0  0  0  0  0  0
   -3.5416   -1.0727   -0.0720 C   0  0  0  0  0  0
   -4.6760   -0.2679   -0.1562 C   0  0  0  0  0  0
   -4.5740    1.1197   -0.1538 C   0  0  0  0  0  0
   -0.9161   -0.9644    0.1134 C   0  0  0  0  0  0
   -0.0713    0.1602    0.1535 C   0  0  0  0  0  0
   -0.8719    1.2820    0.1033 N   0  0  0  0  0  0
    1.3630    0.2486    0.3436 C   0  0  0  0  0  0
    1.9412    1.3198   -0.2365 N   0  0  0  0  0  0
    1.9839   -0.6064    0.9767 O   0  0  0  0  0  0
    3.3672    1.6496   -0.1946 C   0  0  0  0  0  0
    3.8028    2.5941   -1.3410 C   0  0  0  0  0  0
    5.2969    2.9698   -1.3002 C   0  0  0  0  0  0
    5.7263    3.4985    0.0777 C   0  0  0  0  0  0
    5.3851    2.4940    1.1902 C   0  0  0  0  0  0
    3.8930    2.1063    1.1925 C   0  0  0  0  0  0
   -3.2763    2.8427   -0.0699 H   0  0  0  0  0  0
   -3.6483   -2.1472   -0.0807 H   0  0  0  0  0  0
   -5.6509   -0.7282   -0.2255 H   0  0  0  0  0  0
   -5.4748    1.7124   -0.2200 H   0  0  0  0  0  0
   -0.4836    2.2131    0.1460 H   0  0  0  0  0  0
    1.3459    1.9987   -0.6874 H   0  0  0  0  0  0
    3.8990    0.7175   -0.4041 H   0  0  0  0  0  0
    3.5724    2.1443   -2.3080 H   0  0  0  0  0  0
    3.2251    3.5179   -1.2760 H   0  0  0  0  0  0
    5.8959    2.0937   -1.5540 H   0  0  0  0  0  0
    5.5118    3.7152   -2.0669 H   0  0  0  0  0  0
    6.7972    3.7052    0.0792 H   0  0  0  0  0  0
    5.2303    4.4498    0.2772 H   0  0  0  0  0  0
    5.9900    1.5948    1.0623 H   0  0  0  0  0  0
    5.6617    2.9082    2.1606 H   0  0  0  0  0  0
    3.3201    2.9765    1.5168 H   0  0  0  0  0  0
    3.7305    1.3271    1.9383 H   0  0  0  0  0  0
   -1.8296   -5.4377    1.5255 O   0  0  0  0  0  0
   -1.1025   -4.6662    0.9062 C   0  0  0  0  0  0
    0.0869   -5.0645    0.1734 C   0  0  0  0  0  0
    0.8101   -4.1282   -0.4866 C   0  0  0  0  0  0
    0.4716   -2.8026   -0.5042 N   0  0  0  0  0  0
   -0.5745   -2.3926    0.1474 C   0  0  0  0  0  0
   -1.3325   -3.3248    0.8289 N   0  0  0  0  0  0
   -2.1461   -2.9994    1.3277 H   0  0  0  0  0  0
    0.3822   -6.1025    0.1653 H   0  0  0  0  0  0
    1.6967   -4.4125   -1.0339 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  2  0  0  0
 37 38  1  0  0  0
 37 42  1  0  0  0
 38 44  1  0  0  0
 38 39  2  0  0  0
 39 45  1  0  0  0
 39 40  1  0  0  0
 40 41  2  0  0  0
 41 42  1  0  0  0
 42 43  1  0  0  0
M  END
> <s_m_entry_id>
7185

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34427.2113552658

> <r_psp_Prime_Solv_GB>
-5193.03442809467

> <r_psp_Prime_Coulomb>
-26809.4057272326

> <r_psp_Prime_vdW>
-4038.40910706409

> <r_psp_Prime_Covalent>
4426.73431093823

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2166.70643110625

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.13743871891

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.924161279949

> <r_psp_Prime_Bond_SGB>
50083.9468800153

> <r_psp_Prime_Angle_Covalent>
2224.06218435616

> <r_psp_Prime_Angle_SGB>
-21796.2490451364

> <r_psp_Prime_Torsion_Covalent>
1734.74796530212

> <r_psp_Prime_NB14_LJ>
4260.40008726067

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25098.3124658338

> <r_psp_Prime_NB14_SGB>
-15510.3078779293

> <r_psp_Prime_NBShort_LJ>
-7884.0851637312

> <r_psp_Prime_NBShort_Lipo>
-2166.70643110625

> <r_psp_Prime_NBShort_Elec>
-52928.2706363466

> <r_psp_Prime_NBShort_SGB>
17989.1549264725

> <r_psp_Prime_NBLong_LJ>
-414.724030593561

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1020.55244328018

> <r_psp_Prime_NBLong_SGB>
-1169.04542905426

> <r_psp_Prime_Self_SGB>
-34790.5338824625

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
109

> <i_lp_mmshare_version>
53156

> <s_epik_input>
Tz1jMVtjSF1bY0hdbmMoW25IXTEpLWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0085

> <r_epik_Ionization_Penalty_Charging>
  0.0085

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.00848300918158651

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
28.16887

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,6207827-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
463

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.85761509690865

> <r_i_glide_ligand_efficiency>
-0.354304603876346

> <r_i_glide_ligand_efficiency_sa>
-1.03599294535334

> <r_i_glide_ligand_efficiency_ln>
-2.09952021927201

> <r_i_glide_gscore>
-8.85761509690865

> <r_i_glide_evdw>
-45.5357322692871

> <r_i_glide_ecoul>
-1.74349462985992

> <r_i_glide_energy>
-47.279226899147

> <r_i_glide_einternal>
1.68543148040771

> <r_i_glide_emodel>
-68.915685602932

> <i_i_glide_confnum>
15

> <i_i_glide_posenum>
205

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
6207827

> <s_rge_R1_s_m_title>
6207827

> <s_rge_R1_s_m_entry_id>
16300

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.197

> <s_rge_R1_s_m_smiles>
[*]c1nc(=O)cc[nH]1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
126

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
197

> <r_rge_R1_r_sd_MW>
96.0874

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
45.75

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.2519

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
O=c1cc[nH]cn1

> <i_rge_R1_i_sd_canvasUID>
143

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
O=c1cc[nH]cn1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
5e3877603c30e619c78bff6fe57d7d7fcfaff2e02712c251d869def4

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-37.2831650583321

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.39947772535743

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.02464244742259

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.039833635728769

> <r_psp_MMGBSA_dG_Bind_Lipo>
-15.6547398400899

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
30.4238943554801

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.6376506599654

> <r_psp_Lig_Strain_Energy>
5.59651564152057

> <r_psp_Lig_Strain_Coulomb>
1.04942103339351

> <r_psp_Lig_Strain_Covalent>
2.02484331553786

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.00173398371584588

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.188524279411922

> <r_psp_Lig_Strain_vdW>
2.33199302946147

> <r_psp_Ligand_Energy>
-294.67714947372

> <r_psp_Ligand_Coulomb>
-344.090435564241

> <r_psp_Ligand_Covalent>
34.3031426693934

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-0.527058928680475

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-16.9065420875564

> <r_psp_Ligand_vdW>
32.5437444373639

> <r_psp_Complex_Energy>
-34427.2113552658

> <r_psp_Complex_Coulomb>
-26809.4057272326

> <r_psp_Complex_Covalent>
4426.73431093823

> <r_psp_Complex_Hbond>
-550.13743871891

> <r_psp_Complex_Lipo>
-2166.70643110625

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5193.03442809467

> <r_psp_Complex_vdW>
-4038.40910706409

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-42.8796806997998

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-7.44889875879016

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.00020086811400688

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0398336357285416

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-15.6564738238008

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
30.2353700760696

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.9696436894315

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.49132660233328

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.23698990349993

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.83722740512203

> <r_i_glide_lipo>
-4.62923788998161

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.35766200126403

> <r_i_glide_erotb>
0.66759560228034

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
484

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   336.393

> <r_qp_dipole>
    11.946

> <r_qp_SASA>
   634.049

> <r_qp_FOSA>
   237.513

> <r_qp_FISA>
   132.211

> <r_qp_PISA>
   264.326

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1091.214

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     6.000

> <r_qp_dip^2/V>
   0.1307769

> <r_qp_ACxDN^.5/SA>
   0.0163904

> <r_qp_glob>
   0.8084417

> <r_qp_QPpolrz>
    38.756

> <r_qp_QPlogPC16>
    11.801

> <r_qp_QPlogPoct>
    22.176

> <r_qp_QPlogPw>
    13.805

> <r_qp_QPlogPo/w>
     2.714

> <r_qp_QPlogS>
    -5.199

> <r_qp_CIQPlogS>
    -4.444

> <r_qp_QPlogHERG>
    -5.892

> <r_qp_QPPCaco>
   552.263

> <r_qp_QPlogBB>
    -0.906

> <r_qp_QPPMDCK>
   260.400

> <r_qp_QPlogKp>
    -2.833

> <r_qp_IP(eV)>
     8.737

> <r_qp_EA(eV)>
     0.999

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.252

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    91.916

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    98.813

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00312643285743361

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,6207827
                    3D
 Structure written by MMmdl.
 45 48  0  0  1  0            999 V2000
   -3.3380    1.7348    0.1705 C   0  0  0  0  0  0
   -2.1955    0.9317    0.0827 C   0  0  0  0  0  0
   -2.2583   -0.4904    0.0324 C   0  0  0  0  0  0
   -3.5243   -1.1027    0.0829 C   0  0  0  0  0  0
   -4.6643   -0.3062    0.1723 C   0  0  0  0  0  0
   -4.5694    1.0816    0.2138 C   0  0  0  0  0  0
   -0.9020   -0.9758   -0.0572 C   0  0  0  0  0  0
   -0.0598    0.1468   -0.0512 C   0  0  0  0  0  0
   -0.8630    1.2665    0.0208 N   0  0  0  0  0  0
    1.3772    0.2248   -0.2194 C   0  0  0  0  0  0
    1.9459    1.3375    0.2875 N   0  0  0  0  0  0
    2.0104   -0.6736   -0.7758 O   0  0  0  0  0  0
    3.3709    1.6707    0.2367 C   0  0  0  0  0  0
    3.9200    1.9905   -1.1798 C   0  0  0  0  0  0
    5.4089    2.3901   -1.1915 C   0  0  0  0  0  0
    5.7240    3.5018   -0.1780 C   0  0  0  0  0  0
    5.2750    3.1068    1.2380 C   0  0  0  0  0  0
    3.7822    2.7269    1.2912 C   0  0  0  0  0  0
   -3.2792    2.8127    0.2037 H   0  0  0  0  0  0
   -3.6212   -2.1780    0.0555 H   0  0  0  0  0  0
   -5.6378   -0.7732    0.2103 H   0  0  0  0  0  0
   -5.4742    1.6677    0.2819 H   0  0  0  0  0  0
   -0.4763    2.1992    0.0121 H   0  0  0  0  0  0
    1.3432    2.0460    0.6787 H   0  0  0  0  0  0
    3.9021    0.7668    0.5465 H   0  0  0  0  0  0
    3.7773    1.1390   -1.8463 H   0  0  0  0  0  0
    3.3474    2.8193   -1.5994 H   0  0  0  0  0  0
    6.0183    1.5135   -0.9660 H   0  0  0  0  0  0
    5.6984    2.7090   -2.1936 H   0  0  0  0  0  0
    6.7932    3.7170   -0.1829 H   0  0  0  0  0  0
    5.2251    4.4248   -0.4778 H   0  0  0  0  0  0
    5.8745    2.2637    1.5852 H   0  0  0  0  0  0
    5.4737    3.9246    1.9319 H   0  0  0  0  0  0
    3.2018    3.6359    1.1243 H   0  0  0  0  0  0
    3.5359    2.3746    2.2941 H   0  0  0  0  0  0
   -1.3020   -5.4960   -1.7612 O   0  0  0  0  0  0
   -0.8034   -4.6599   -1.0128 C   0  0  0  0  0  0
   -1.1757   -3.2529   -0.9874 C   0  0  0  0  0  0
   -0.5402   -2.3912   -0.1450 C   0  0  0  0  0  0
    0.4236   -2.8108    0.7395 N   0  0  0  0  0  0
    0.7697   -4.0561    0.7397 C   0  0  0  0  0  0
    0.1751   -4.9567   -0.1114 N   0  0  0  0  0  0
    0.4730   -5.9199   -0.0866 H   0  0  0  0  0  0
   -1.9499   -2.9109   -1.6580 H   0  0  0  0  0  0
    1.5350   -4.4328    1.4119 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  2  0  0  0
 37 38  1  0  0  0
 37 42  1  0  0  0
 38 44  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 40 41  2  0  0  0
 41 45  1  0  0  0
 41 42  1  0  0  0
 42 43  1  0  0  0
M  END
> <s_m_entry_id>
7147

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34413.149231601

> <r_psp_Prime_Solv_GB>
-5192.11123122542

> <r_psp_Prime_Coulomb>
-26790.3740589868

> <r_psp_Prime_vdW>
-4043.79191560176

> <r_psp_Prime_Covalent>
4427.75943709363

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2168.23592383264

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.143005060453

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.788107480206

> <r_psp_Prime_Bond_SGB>
50094.4083497737

> <r_psp_Prime_Angle_Covalent>
2224.283162791

> <r_psp_Prime_Angle_SGB>
-21807.1808904023

> <r_psp_Prime_Torsion_Covalent>
1735.68816682243

> <r_psp_Prime_NB14_LJ>
4258.75018210118

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25141.2702756598

> <r_psp_Prime_NB14_SGB>
-15504.1105313586

> <r_psp_Prime_NBShort_LJ>
-7887.45812021541

> <r_psp_Prime_NBShort_Lipo>
-2168.23592383264

> <r_psp_Prime_NBShort_Elec>
-52950.485124718

> <r_psp_Prime_NBShort_SGB>
17986.9971921762

> <r_psp_Prime_NBLong_LJ>
-415.083977487528

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.84079007146

> <r_psp_Prime_NBLong_SGB>
-1165.50930116867

> <r_psp_Prime_Self_SGB>
-34796.7160502457

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
71

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKFtjSF1jMz1PKW5bY0hdW25IXTMpYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0044

> <r_epik_Ionization_Penalty_Charging>
  0.0044

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.0043559303912675

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
27.528627

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,6207827-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
461

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.79602980529857

> <r_i_glide_ligand_efficiency>
-0.351841192211943

> <r_i_glide_ligand_efficiency_sa>
-1.02878988595783

> <r_i_glide_ligand_efficiency_ln>
-2.08492265959815

> <r_i_glide_gscore>
-8.79602980529857

> <r_i_glide_evdw>
-44.4678993225098

> <r_i_glide_ecoul>
-2.0208158493042

> <r_i_glide_energy>
-46.488715171814

> <r_i_glide_einternal>
4.52165508270264

> <r_i_glide_emodel>
-66.6945590248827

> <i_i_glide_confnum>
47

> <i_i_glide_posenum>
303

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
6207827

> <s_rge_R1_s_m_title>
6207827

> <s_rge_R1_s_m_entry_id>
16298

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.197

> <s_rge_R1_s_m_smiles>
[*]c1cc(=O)nc[nH]1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
126

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
197

> <r_rge_R1_r_sd_MW>
96.0874

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
45.75

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.2519

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
O=c1cc[nH]cn1

> <i_rge_R1_i_sd_canvasUID>
143

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
O=c1cc[nH]cn1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
ec65e7956118eaf267a77d15fd62b4a0eb452641cfd46520c3479615

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-41.4095186710911

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-9.79281829315732

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.18712913742911

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0453999772715861

> <r_psp_MMGBSA_dG_Bind_Lipo>
-16.8809139766581

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
32.2730620938355

> <r_psp_MMGBSA_dG_Bind_vdW>
-53.1505776551762

> <r_psp_Lig_Strain_Energy>
4.23950418704641

> <r_psp_Lig_Strain_Coulomb>
-1.92195696336267

> <r_psp_Lig_Strain_Covalent>
6.18733000554416

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.00963044076345698

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.554895787822943

> <r_psp_Lig_Strain_vdW>
-0.590395083721496

> <r_psp_Ligand_Energy>
-276.488672196084

> <r_psp_Ligand_Coulomb>
-321.665426750619

> <r_psp_Ligand_Covalent>
31.1657821347927

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-0.830377518499662

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-17.8325129566643

> <r_psp_Ligand_vdW>
32.6738628949063

> <r_psp_Complex_Energy>
-34413.149231601

> <r_psp_Complex_Coulomb>
-26790.3740589868

> <r_psp_Complex_Covalent>
4427.75943709363

> <r_psp_Complex_Hbond>
-550.143005060453

> <r_psp_Complex_Lipo>
-2168.23592383264

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5192.11123122542

> <r_psp_Complex_vdW>
-4043.79191560176

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-45.6490228580878

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-7.87086132983677

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.00020086811400688

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0453999772713587

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-16.8905444174165

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
31.7181663060137

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-52.5601825714589

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.65638074684364

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.48457112026546

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.81529686818519

> <r_i_glide_lipo>
-4.44520121775404

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.49190684630375

> <r_i_glide_erotb>
0.66759560228034

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
567

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   336.393

> <r_qp_dipole>
     8.578

> <r_qp_SASA>
   632.635

> <r_qp_FOSA>
   239.741

> <r_qp_FISA>
   150.445

> <r_qp_PISA>
   242.449

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1088.300

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     6.000

> <r_qp_dip^2/V>
   0.0676103

> <r_qp_ACxDN^.5/SA>
   0.0164270

> <r_qp_glob>
   0.8088060

> <r_qp_QPpolrz>
    38.431

> <r_qp_QPlogPC16>
    11.747

> <r_qp_QPlogPoct>
    21.252

> <r_qp_QPlogPw>
    13.777

> <r_qp_QPlogPo/w>
     2.545

> <r_qp_QPlogS>
    -5.176

> <r_qp_CIQPlogS>
    -4.444

> <r_qp_QPlogHERG>
    -5.782

> <r_qp_QPPCaco>
   370.878

> <r_qp_QPlogBB>
    -1.090

> <r_qp_QPPMDCK>
   169.332

> <r_qp_QPlogKp>
    -3.246

> <r_qp_IP(eV)>
     8.513

> <r_qp_EA(eV)>
     0.742

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.245

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    87.831

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   101.390

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00127369405649108

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,6207827
                    3D
 Structure written by MMmdl.
 45 48  0  0  1  0            999 V2000
   -3.3563    1.7527    0.2133 C   0  0  0  0  0  0
   -2.2171    0.9454    0.1212 C   0  0  0  0  0  0
   -2.2856   -0.4762    0.0779 C   0  0  0  0  0  0
   -3.5524   -1.0848    0.1417 C   0  0  0  0  0  0
   -4.6891   -0.2844    0.2377 C   0  0  0  0  0  0
   -4.5893    1.1034    0.2710 C   0  0  0  0  0  0
   -0.9313   -0.9668   -0.0244 C   0  0  0  0  0  0
   -0.0835    0.1506   -0.0101 C   0  0  0  0  0  0
   -0.8832    1.2739    0.0528 N   0  0  0  0  0  0
    1.3577    0.2164   -0.1543 C   0  0  0  0  0  0
    1.9213    1.3593    0.2880 N   0  0  0  0  0  0
    2.0009   -0.7204   -0.6299 O   0  0  0  0  0  0
    3.3499    1.6798    0.2531 C   0  0  0  0  0  0
    3.9422    1.8903   -1.1664 C   0  0  0  0  0  0
    5.4364    2.2693   -1.1619 C   0  0  0  0  0  0
    5.7348    3.4529   -0.2279 C   0  0  0  0  0  0
    5.2380    3.1728    1.1997 C   0  0  0  0  0  0
    3.7400    2.8105    1.2357 C   0  0  0  0  0  0
   -3.2937    2.8305    0.2409 H   0  0  0  0  0  0
   -3.6510   -2.1599    0.1157 H   0  0  0  0  0  0
   -5.6633   -0.7486    0.2857 H   0  0  0  0  0  0
   -5.4917    1.6929    0.3441 H   0  0  0  0  0  0
   -0.4930    2.2050    0.0427 H   0  0  0  0  0  0
    1.3131    2.1008    0.6020 H   0  0  0  0  0  0
    3.8635    0.7981    0.6455 H   0  0  0  0  0  0
    3.8060    0.9956   -1.7751 H   0  0  0  0  0  0
    3.3931    2.6934   -1.6606 H   0  0  0  0  0  0
    6.0256    1.4056   -0.8496 H   0  0  0  0  0  0
    5.7618    2.5058   -2.1756 H   0  0  0  0  0  0
    6.8063    3.6565   -0.2161 H   0  0  0  0  0  0
    5.2564    4.3543   -0.6140 H   0  0  0  0  0  0
    5.8172    2.3540    1.6294 H   0  0  0  0  0  0
    5.4248    4.0402    1.8340 H   0  0  0  0  0  0
    3.1743    3.7087    0.9823 H   0  0  0  0  0  0
    3.4606    2.5382    2.2546 H   0  0  0  0  0  0
   -1.8709   -2.8588   -2.0652 O   0  0  0  0  0  0
   -1.1039   -3.2298   -1.1783 C   0  0  0  0  0  0
   -0.5610   -2.3848   -0.1071 C   0  0  0  0  0  0
    0.3148   -2.9456    0.7745 C   0  0  0  0  0  0
    0.7027   -4.2586    0.7439 N   0  0  0  0  0  0
    0.2185   -5.0112   -0.1861 C   0  0  0  0  0  0
   -0.6600   -4.5172   -1.1188 N   0  0  0  0  0  0
   -1.0083   -5.1354   -1.8355 H   0  0  0  0  0  0
    0.7414   -2.3464    1.5663 H   0  0  0  0  0  0
    0.4887   -6.0603   -0.2637 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  2  0  0  0
 37 38  1  0  0  0
 37 42  1  0  0  0
 38 39  2  0  0  0
 39 44  1  0  0  0
 39 40  1  0  0  0
 40 41  2  0  0  0
 41 45  1  0  0  0
 41 42  1  0  0  0
 42 43  1  0  0  0
M  END
> <s_m_entry_id>
7123

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34317.1582771045

> <r_psp_Prime_Solv_GB>
-5188.747832498

> <r_psp_Prime_Coulomb>
-26698.6483817109

> <r_psp_Prime_vdW>
-4045.94400210897

> <r_psp_Prime_Covalent>
4431.46870683541

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2168.33980195451

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.694431680044

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.007687998985

> <r_psp_Prime_Bond_SGB>
50069.4992690526

> <r_psp_Prime_Angle_Covalent>
2225.10101142439

> <r_psp_Prime_Angle_SGB>
-21753.9972866896

> <r_psp_Prime_Torsion_Covalent>
1738.36000741204

> <r_psp_Prime_NB14_LJ>
4258.54462411465

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25326.2337527683

> <r_psp_Prime_NB14_SGB>
-15572.3406876315

> <r_psp_Prime_NBShort_LJ>
-7889.42508798018

> <r_psp_Prime_NBShort_Lipo>
-2168.33980195451

> <r_psp_Prime_NBShort_Elec>
-53043.5075776328

> <r_psp_Prime_NBShort_SGB>
18020.1164734874

> <r_psp_Prime_NBLong_LJ>
-415.063538243442

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.62544315365

> <r_psp_Prime_NBLong_SGB>
-1163.39485534469

> <r_psp_Prime_Self_SGB>
-34788.630745372

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
47

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKGMzPU8pW2NIXW5bY0hdW25IXTMpYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0064

> <r_epik_Ionization_Penalty_Charging>
  0.0064

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.00640220600402211

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
40.049252

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,6207827-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
460

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-9.18907887199514

> <r_i_glide_ligand_efficiency>
-0.367563154879806

> <r_i_glide_ligand_efficiency_sa>
-1.07476118362886

> <r_i_glide_ligand_efficiency_ln>
-2.17808706713529

> <r_i_glide_gscore>
-9.18907887199514

> <r_i_glide_evdw>
-46.2797050476074

> <r_i_glide_ecoul>
-2.21542906761169

> <r_i_glide_energy>
-48.4951341152191

> <r_i_glide_einternal>
5.4547290802002

> <r_i_glide_emodel>
-70.464565923512

> <i_i_glide_confnum>
47

> <i_i_glide_posenum>
222

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
6207827

> <s_rge_R1_s_m_title>
6207827

> <s_rge_R1_s_m_entry_id>
16297

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.197

> <s_rge_R1_s_m_smiles>
[*]c1c(=O)nc[nH]c1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
126

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
197

> <r_rge_R1_r_sd_MW>
96.0874

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
45.75

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.2519

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
O=c1cc[nH]cn1

> <i_rge_R1_i_sd_canvasUID>
143

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
O=c1cc[nH]cn1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
c3e7e6722ed23a5f4c7d1a8d74d93a18a325b06aa6786506329a14dd

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-43.2903241552413

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-11.9709417853082

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.83382602387428

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.596826596863025

> <r_psp_MMGBSA_dG_Bind_Lipo>
-16.9782567616166

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
33.7843855169158

> <r_psp_MMGBSA_dG_Bind_vdW>
-54.3625105521614

> <r_psp_Lig_Strain_Energy>
6.37106807701181

> <r_psp_Lig_Strain_Coulomb>
-0.416045243927584

> <r_psp_Lig_Strain_Covalent>
6.8340268919886

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0159357477696651

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.095852024470048

> <r_psp_Lig_Strain_vdW>
-0.158701343288946

> <r_psp_Ligand_Energy>
-178.616912215483

> <r_psp_Ligand_Coulomb>
-227.761625982547

> <r_psp_Ligand_Covalent>
34.2283549901238

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-0.836912855410983

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-15.9804376523301

> <r_psp_Ligand_vdW>
31.7337092846811

> <r_psp_Complex_Energy>
-34317.1582771045

> <r_psp_Complex_Coulomb>
-26698.6483817109

> <r_psp_Complex_Covalent>
4431.46870683541

> <r_psp_Complex_Hbond>
-550.694431680044

> <r_psp_Complex_Lipo>
-2168.33980195451

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.747832498

> <r_psp_Complex_vdW>
-4045.94400210897

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.6613922321994

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-11.5548965414237

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.596826596862797

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-16.9941925093813

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
33.6885334924482

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-54.2038092088774

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.73161296620965

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.59741944931448

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.2611041311209

> <r_i_glide_lipo>
-4.75348925278006

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.45688560897329

> <r_i_glide_erotb>
0.66759560228034

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
175

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   336.393

> <r_qp_dipole>
     4.098

> <r_qp_SASA>
   627.063

> <r_qp_FOSA>
   239.763

> <r_qp_FISA>
   139.594

> <r_qp_PISA>
   247.707

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1082.528

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     6.500

> <r_qp_dip^2/V>
   0.0155137

> <r_qp_ACxDN^.5/SA>
   0.0179541

> <r_qp_glob>
   0.8131049

> <r_qp_QPpolrz>
    38.250

> <r_qp_QPlogPC16>
    11.652

> <r_qp_QPlogPoct>
    20.714

> <r_qp_QPlogPw>
    14.218

> <r_qp_QPlogPo/w>
     2.413

> <r_qp_QPlogS>
    -4.961

> <r_qp_CIQPlogS>
    -4.275

> <r_qp_QPlogHERG>
    -5.737

> <r_qp_QPPCaco>
   470.038

> <r_qp_QPlogBB>
    -0.965

> <r_qp_QPPMDCK>
   218.759

> <r_qp_QPlogKp>
    -3.028

> <r_qp_IP(eV)>
     8.281

> <r_qp_EA(eV)>
     0.656

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.161

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    88.899

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    99.601

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00345395002639268

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,6208953
                    3D
 Structure written by MMmdl.
 52 54  0  0  1  0            999 V2000
   -3.2665   -1.7105   -0.1719 C   0  0  0  0  0  0
   -2.2185   -0.7846   -0.1249 C   0  0  0  0  0  0
   -0.8515   -1.1801   -0.0962 C   0  0  0  0  0  0
   -0.5468   -2.5521   -0.1182 C   0  0  0  0  0  0
   -1.5888   -3.4763   -0.1672 C   0  0  0  0  0  0
   -2.9176   -3.0611   -0.1934 C   0  0  0  0  0  0
   -0.0698    0.0267   -0.0398 C   0  0  0  0  0  0
   -0.9509    1.1151   -0.0656 C   0  0  0  0  0  0
   -2.2293    0.5924   -0.0939 N   0  0  0  0  0  0
   -0.6650    2.5352    0.0018 C   0  0  0  0  0  0
   -1.7009    3.3411   -0.3093 N   0  0  0  0  0  0
    0.4525    2.9522    0.3086 O   0  0  0  0  0  0
   -1.6828    4.8051   -0.2953 C   0  0  0  0  0  0
   -2.8160    5.4308   -1.1444 C   0  0  0  0  0  0
   -2.8307    6.9718   -1.1195 C   0  0  0  0  0  0
   -2.8077    7.5305    0.3122 C   0  0  0  0  0  0
   -1.6076    6.9847    1.1026 C   0  0  0  0  0  0
   -1.5665    5.4440    1.1151 C   0  0  0  0  0  0
   -4.3018   -1.4030   -0.1917 H   0  0  0  0  0  0
    0.4789   -2.8899   -0.0958 H   0  0  0  0  0  0
   -1.3624   -4.5324   -0.1841 H   0  0  0  0  0  0
   -3.6991   -3.8059   -0.2303 H   0  0  0  0  0  0
   -3.0458    1.1863   -0.0935 H   0  0  0  0  0  0
   -2.5968    2.9162   -0.4961 H   0  0  0  0  0  0
   -0.7682    5.1014   -0.8156 H   0  0  0  0  0  0
   -2.7457    5.0890   -2.1782 H   0  0  0  0  0  0
   -3.7770    5.0835   -0.7613 H   0  0  0  0  0  0
   -1.9666    7.3492   -1.6685 H   0  0  0  0  0  0
   -3.7098    7.3426   -1.6483 H   0  0  0  0  0  0
   -2.7710    8.6202    0.2857 H   0  0  0  0  0  0
   -3.7350    7.2680    0.8241 H   0  0  0  0  0  0
   -0.6836    7.3652    0.6640 H   0  0  0  0  0  0
   -1.6342    7.3626    2.1254 H   0  0  0  0  0  0
   -2.3963    5.0914    1.7297 H   0  0  0  0  0  0
   -0.6495    5.1191    1.6084 H   0  0  0  0  0  0
    2.0659    0.1213    3.7879 C   0  0  0  0  0  0
    1.1996    0.1728    2.5149 C   0  0  0  0  0  0
    1.9930    0.1017    1.1869 C   0  0  0  0  0  0
    3.2263    0.1081    1.2292 O   0  0  0  0  0  0
    1.3184    0.0257    0.0043 N   0  0  0  0  0  0
    2.0185   -0.0652   -1.2859 C   0  0  0  0  0  0
    2.4663    1.2950   -1.8434 C   0  0  0  0  0  0
    1.4333    0.1800    4.6741 H   0  0  0  0  0  0
    2.7604    0.9609    3.8419 H   0  0  0  0  0  0
    2.6234   -0.8136    3.8612 H   0  0  0  0  0  0
    0.4879   -0.6529    2.5512 H   0  0  0  0  0  0
    0.6220    1.0975    2.5268 H   0  0  0  0  0  0
    2.8749   -0.7356   -1.1986 H   0  0  0  0  0  0
    1.3600   -0.5353   -2.0182 H   0  0  0  0  0  0
    3.0062    1.1628   -2.7809 H   0  0  0  0  0  0
    3.1313    1.8138   -1.1522 H   0  0  0  0  0  0
    1.6122    1.9396   -2.0515 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 46  1  0  0  0
 37 47  1  0  0  0
 38 39  2  0  0  0
 38 40  1  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
 41 48  1  0  0  0
 41 49  1  0  0  0
 42 50  1  0  0  0
 42 51  1  0  0  0
 42 52  1  0  0  0
M  END
> <s_m_entry_id>
7672

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34101.4462508933

> <r_psp_Prime_Solv_GB>
-5197.38450627833

> <r_psp_Prime_Coulomb>
-26463.8905571134

> <r_psp_Prime_vdW>
-4048.5605822561

> <r_psp_Prime_Covalent>
4431.13941660284

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.39359297575

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.10389488506

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.325551564969

> <r_psp_Prime_Bond_SGB>
49976.4399015329

> <r_psp_Prime_Angle_Covalent>
2226.11377326498

> <r_psp_Prime_Angle_SGB>
-21653.7241451137

> <r_psp_Prime_Torsion_Covalent>
1736.70009177289

> <r_psp_Prime_NB14_LJ>
4243.17279917072

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25597.2666060892

> <r_psp_Prime_NB14_SGB>
-15631.9384893688

> <r_psp_Prime_NBShort_LJ>
-7876.85890631876

> <r_psp_Prime_NBShort_Lipo>
-2176.39359297575

> <r_psp_Prime_NBShort_Elec>
-53078.7517233506

> <r_psp_Prime_NBShort_SGB>
18028.1864647127

> <r_psp_Prime_NBLong_LJ>
-414.874475108062

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.59456014795

> <r_psp_Prime_NBLong_SGB>
-1171.74098807186

> <r_psp_Prime_Self_SGB>
-34744.6072499696

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
596

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oW0NIMl1bQ0gzXSlDKD1PKVtDSDJdW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
44.624521

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,6208953-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1901

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-8.16267815030372

> <r_i_glide_ligand_efficiency>
-0.326507126012149

> <r_i_glide_ligand_efficiency_sa>
-0.95471262708806

> <r_i_glide_ligand_efficiency_ln>
-1.93479933734687

> <r_i_glide_gscore>
-8.16267815030372

> <r_i_glide_evdw>
-40.3681640625

> <r_i_glide_ecoul>
-1.03044450283051

> <r_i_glide_energy>
-41.3986085653305

> <r_i_glide_einternal>
9.01282405853271

> <r_i_glide_emodel>
-55.6204366174491

> <i_i_glide_confnum>
109

> <i_i_glide_posenum>
346

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
6208953

> <s_rge_R1_s_m_title>
6208953

> <s_rge_R1_s_m_entry_id>
17570

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.821

> <s_rge_R1_s_m_smiles>
CCN([*])C(=O)CC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
676

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
821

> <r_rge_R1_r_sd_MW>
101.1469

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
29.1

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.3895

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CCC(=O)NCC

> <i_rge_R1_i_sd_canvasUID>
762

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CCC(=O)NCC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
243c2cbf69578f26bfa019283342672e77869b4d4ca7068686a96947

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-36.9903828770621

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.63924189261161

> <r_psp_MMGBSA_dG_Bind_Covalent>
8.91019060764211

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00628980187866546

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.7125480959257

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
21.0581112783693

> <r_psp_MMGBSA_dG_Bind_vdW>
-38.6006049725702

> <r_psp_Lig_Strain_Energy>
12.2361335992891

> <r_psp_Lig_Strain_Coulomb>
0.544715783777207

> <r_psp_Lig_Strain_Covalent>
8.91039147575604

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0399844799759479

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.324591815537062

> <r_psp_Lig_Strain_vdW>
2.49641900419478

> <r_psp_Ligand_Energy>
30.7951727175161

> <r_psp_Ligand_Coulomb>
-0.335501277778931

> <r_psp_Ligand_Covalent>
31.8227001737874

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.15641254234246

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.8908371941128

> <r_psp_Ligand_vdW>
13.3552235579629

> <r_psp_Complex_Energy>
-34101.4462508933

> <r_psp_Complex_Coulomb>
-26463.8905571134

> <r_psp_Complex_Covalent>
4431.13941660284

> <r_psp_Complex_Hbond>
-550.10389488506

> <r_psp_Complex_Lipo>
-2176.39359297575

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5197.38450627833

> <r_psp_Complex_vdW>
-4048.5605822561

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.2265164763012

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.18395767642869

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00628980187843808

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.6725636159449

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
20.733519462834

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-41.0970239767698

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.47961531508248

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.21942297262372

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.76782925418708

> <r_i_glide_lipo>
-4.0645139613792

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.7378955348895

> <r_i_glide_erotb>
0.812706224514551

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1649

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   341.452

> <r_qp_dipole>
    11.255

> <r_qp_SASA>
   662.983

> <r_qp_FOSA>
   444.284

> <r_qp_FISA>
    59.404

> <r_qp_PISA>
   159.295

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1173.036

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.1079914

> <r_qp_ACxDN^.5/SA>
   0.0117321

> <r_qp_glob>
   0.8113414

> <r_qp_QPpolrz>
    39.102

> <r_qp_QPlogPC16>
    11.113

> <r_qp_QPlogPoct>
    19.661

> <r_qp_QPlogPw>
    10.046

> <r_qp_QPlogPo/w>
     3.966

> <r_qp_QPlogS>
    -5.456

> <r_qp_CIQPlogS>
    -4.430

> <r_qp_QPlogHERG>
    -5.344

> <r_qp_QPPCaco>
  2707.496

> <r_qp_QPlogBB>
    -0.339

> <r_qp_QPPMDCK>
  1451.793

> <r_qp_QPlogKp>
    -1.573

> <r_qp_IP(eV)>
     8.750

> <r_qp_EA(eV)>
     0.792

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.479

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    72.434

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0318959139480098

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,6237769
                    3D
 Structure written by MMmdl.
 50 53  0  0  1  0            999 V2000
   -3.3353   -1.6002    0.2782 C   0  0  0  0  0  0
   -2.2295   -0.7461    0.2033 C   0  0  0  0  0  0
   -0.8927   -1.2331    0.1398 C   0  0  0  0  0  0
   -0.6806   -2.6224    0.1520 C   0  0  0  0  0  0
   -1.7804   -3.4747    0.2297 C   0  0  0  0  0  0
   -3.0772   -2.9711    0.2912 C   0  0  0  0  0  0
   -0.0338   -0.0816    0.0580 C   0  0  0  0  0  0
   -0.8424    1.0634    0.1246 C   0  0  0  0  0  0
   -2.1496    0.6293    0.1662 N   0  0  0  0  0  0
   -0.5125    2.4679    0.0206 C   0  0  0  0  0  0
    0.7608    2.7671    0.3411 N   0  0  0  0  0  0
   -1.3571    3.3020   -0.3117 O   0  0  0  0  0  0
    1.3791    4.0922    0.2789 C   0  0  0  0  0  0
    1.7342    4.5737   -1.1509 C   0  0  0  0  0  0
    2.4462    5.9403   -1.1818 C   0  0  0  0  0  0
    1.7021    7.0077   -0.3624 C   0  0  0  0  0  0
    1.4818    6.5463    1.0878 C   0  0  0  0  0  0
    0.7403    5.1973    1.1637 C   0  0  0  0  0  0
   -4.3470   -1.2243    0.3241 H   0  0  0  0  0  0
    0.3189   -3.0286    0.1003 H   0  0  0  0  0  0
   -1.6253   -4.5438    0.2402 H   0  0  0  0  0  0
   -3.9060   -3.6617    0.3490 H   0  0  0  0  0  0
   -2.9219    1.2800    0.1797 H   0  0  0  0  0  0
    1.4108    1.9944    0.3247 H   0  0  0  0  0  0
    2.3460    3.9189    0.7549 H   0  0  0  0  0  0
    2.3551    3.8320   -1.6556 H   0  0  0  0  0  0
    0.8147    4.6630   -1.7319 H   0  0  0  0  0  0
    3.4584    5.8271   -0.7905 H   0  0  0  0  0  0
    2.5573    6.2759   -2.2135 H   0  0  0  0  0  0
    2.2642    7.9423   -0.3735 H   0  0  0  0  0  0
    0.7393    7.2242   -0.8284 H   0  0  0  0  0  0
    2.4467    6.4573    1.5894 H   0  0  0  0  0  0
    0.9246    7.3056    1.6378 H   0  0  0  0  0  0
   -0.2861    5.3743    0.8412 H   0  0  0  0  0  0
    0.6921    4.8678    2.2027 H   0  0  0  0  0  0
    2.0807   -0.4999    1.1740 C   0  0  0  0  0  0
    1.3469   -0.1715   -0.0513 N   0  0  0  0  0  0
    1.9951   -0.0039   -1.2385 C   0  0  0  0  0  0
    3.2256   -0.0837   -1.3102 O   0  0  0  0  0  0
    1.1851    0.3075   -2.5286 C   0  0  0  0  0  0
    1.8445    1.2775   -3.4959 C   0  0  0  0  0  0
    1.7944   -0.1888   -3.8306 C   0  0  0  0  0  0
    2.7137    0.3369    1.4715 H   0  0  0  0  0  0
    2.7170   -1.3727    1.0218 H   0  0  0  0  0  0
    1.4072   -0.7225    2.0030 H   0  0  0  0  0  0
    0.0984    0.3183   -2.4537 H   0  0  0  0  0  0
    1.2017    1.9676   -4.0424 H   0  0  0  0  0  0
    2.8038    1.7317   -3.2433 H   0  0  0  0  0  0
    2.7183   -0.7689   -3.8157 H   0  0  0  0  0  0
    1.1167   -0.5274   -4.6146 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 40  1  0  0  0
 40 42  1  0  0  0
 40 41  1  0  0  0
 40 46  1  0  0  0
 41 42  1  0  0  0
 41 47  1  0  0  0
 41 48  1  0  0  0
 42 49  1  0  0  0
 42 50  1  0  0  0
M  END
> <s_m_entry_id>
7508

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34064.1163429619

> <r_psp_Prime_Solv_GB>
-5190.37926747894

> <r_psp_Prime_Coulomb>
-26442.9469269176

> <r_psp_Prime_vdW>
-4044.8377728822

> <r_psp_Prime_Covalent>
4436.60747942683

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.15867524712

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.148645875294

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
469.312642354676

> <r_psp_Prime_Bond_SGB>
49974.4890704985

> <r_psp_Prime_Angle_Covalent>
2222.75148944635

> <r_psp_Prime_Angle_SGB>
-21646.3755609489

> <r_psp_Prime_Torsion_Covalent>
1744.5433476258

> <r_psp_Prime_NB14_LJ>
4242.5984140716

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25638.9476314123

> <r_psp_Prime_NB14_SGB>
-15642.9130390499

> <r_psp_Prime_NBShort_LJ>
-7872.47105887746

> <r_psp_Prime_NBShort_Lipo>
-2176.15867524712

> <r_psp_Prime_NBShort_Elec>
-53102.1577914498

> <r_psp_Prime_NBShort_SGB>
18033.2803737274

> <r_psp_Prime_NBLong_LJ>
-414.965128076344

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1020.26323311993

> <r_psp_Prime_NBLong_SGB>
-1165.00117467439

> <r_psp_Prime_Self_SGB>
-34743.8589370317

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
432

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oW0NIM10pQyg9TylbQ0hdM1tDSDJdW0NIMl0zKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
59.429144

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,6237769-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
468

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-7.86904547821056

> <r_i_glide_ligand_efficiency>
-0.314761819128422

> <r_i_glide_ligand_efficiency_sa>
-0.920369141456139

> <r_i_glide_ligand_efficiency_ln>
-1.86519959459968

> <r_i_glide_gscore>
-7.86904547821056

> <r_i_glide_evdw>
-38.824275970459

> <r_i_glide_ecoul>
-0.870520055294037

> <r_i_glide_energy>
-39.694796025753

> <r_i_glide_einternal>
4.70033836364746

> <r_i_glide_emodel>
-55.7928946805425

> <i_i_glide_confnum>
84

> <i_i_glide_posenum>
283

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
6237769

> <s_rge_R1_s_m_title>
6237769

> <s_rge_R1_s_m_entry_id>
16305

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.199

> <s_rge_R1_s_m_smiles>
[*]N(C)C(=O)C1CC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
128

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
199

> <r_rge_R1_r_sd_MW>
99.1311

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
29.1

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.1316

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CNC(=O)C1CC1

> <i_rge_R1_i_sd_canvasUID>
145

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CNC(=O)C1CC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
420fd1af9c051d22b0e41a3c796661fb055e4691f50e3b67b07fed96

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-33.1980153488112

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-2.24077108450365

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.74949492592077

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0510407921129854

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.9748688000645

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.4582656908997

> <r_psp_MMGBSA_dG_Bind_vdW>
-37.1390952888623

> <r_psp_Lig_Strain_Energy>
7.10919963455842

> <r_psp_Lig_Strain_Coulomb>
-1.08059467379047

> <r_psp_Lig_Strain_Covalent>
1.74969579403496

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0525507373751537

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.716830278316522

> <r_psp_Lig_Strain_vdW>
5.77581897337257

> <r_psp_Ligand_Energy>
64.3327131207521

> <r_psp_Ligand_Coulomb>
18.2096581099305

> <r_psp_Ligand_Covalent>
44.4514586794985

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.65917410957984

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.2857528072467

> <r_psp_Ligand_vdW>
15.6165232481497

> <r_psp_Complex_Energy>
-34064.1163429619

> <r_psp_Complex_Coulomb>
-26442.9469269176

> <r_psp_Complex_Covalent>
4436.60747942683

> <r_psp_Complex_Hbond>
-550.148645875294

> <r_psp_Complex_Lipo>
-2176.15867524712

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.37926747894

> <r_psp_Complex_vdW>
-4044.8377728822

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-40.307214983317

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-1.16017641075086

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.051040792112758

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.9223180626846

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
27.7414354125849

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-42.9149142622391

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.32792061395245

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.99188092092867

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-7.86892450190763

> <r_i_glide_lipo>
-4.2447809869129

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.53801263247738

> <r_i_glide_erotb>
0.985539947996772

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1988

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   339.436

> <r_qp_dipole>
     3.261

> <r_qp_SASA>
   615.897

> <r_qp_FOSA>
   378.490

> <r_qp_FISA>
    76.720

> <r_qp_PISA>
   160.688

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1125.966

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0094470

> <r_qp_ACxDN^.5/SA>
   0.0126290

> <r_qp_glob>
   0.8498463

> <r_qp_QPpolrz>
    37.873

> <r_qp_QPlogPC16>
    10.822

> <r_qp_QPlogPoct>
    18.134

> <r_qp_QPlogPw>
    10.281

> <r_qp_QPlogPo/w>
     3.580

> <r_qp_QPlogS>
    -4.817

> <r_qp_CIQPlogS>
    -4.196

> <r_qp_QPlogHERG>
    -4.728

> <r_qp_QPPCaco>
  1855.099

> <r_qp_QPlogBB>
    -0.386

> <r_qp_QPPMDCK>
   964.768

> <r_qp_QPlogKp>
    -1.983

> <r_qp_IP(eV)>
     8.709

> <r_qp_EA(eV)>
     0.812

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.424

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    71.672

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0537974166176608

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,6237769
                    3D
 Structure written by MMmdl.
 50 53  0  0  1  0            999 V2000
   -3.0954    1.7826    0.3220 C   0  0  0  0  0  0
   -2.0885    0.8185    0.2004 C   0  0  0  0  0  0
   -0.7276    1.1567   -0.0432 C   0  0  0  0  0  0
   -0.3900    2.5158   -0.1665 C   0  0  0  0  0  0
   -1.3895    3.4797   -0.0483 C   0  0  0  0  0  0
   -2.7121    3.1172    0.1905 C   0  0  0  0  0  0
    0.0268   -0.0696   -0.1004 C   0  0  0  0  0  0
   -0.8921   -1.1123    0.0749 C   0  0  0  0  0  0
   -2.1370   -0.5524    0.2776 N   0  0  0  0  0  0
   -0.6410   -2.5392    0.1331 C   0  0  0  0  0  0
   -1.7371   -3.3184    0.0256 N   0  0  0  0  0  0
    0.4977   -2.9863    0.2781 O   0  0  0  0  0  0
   -1.7515   -4.7828    0.0432 C   0  0  0  0  0  0
   -3.1463   -5.3681    0.3717 C   0  0  0  0  0  0
   -3.1834   -6.9090    0.3817 C   0  0  0  0  0  0
   -2.5975   -7.5129   -0.9047 C   0  0  0  0  0  0
   -1.1703   -7.0020   -1.1598 C   0  0  0  0  0  0
   -1.0939   -5.4625   -1.1883 C   0  0  0  0  0  0
   -4.1252    1.5158    0.5086 H   0  0  0  0  0  0
    0.6318    2.8166   -0.3463 H   0  0  0  0  0  0
   -1.1338    4.5251   -0.1411 H   0  0  0  0  0  0
   -3.4607    3.8910    0.2777 H   0  0  0  0  0  0
   -2.9540   -1.1184    0.4547 H   0  0  0  0  0  0
   -2.6165   -2.8745   -0.1929 H   0  0  0  0  0  0
   -1.1339   -5.0778    0.8956 H   0  0  0  0  0  0
   -3.4954   -4.9938    1.3353 H   0  0  0  0  0  0
   -3.8596   -5.0218   -0.3782 H   0  0  0  0  0  0
   -2.6223   -7.2775    1.2419 H   0  0  0  0  0  0
   -4.2088   -7.2541    0.5197 H   0  0  0  0  0  0
   -2.5957   -8.6014   -0.8366 H   0  0  0  0  0  0
   -3.2354   -7.2602   -1.7531 H   0  0  0  0  0  0
   -0.5074   -7.3805   -0.3802 H   0  0  0  0  0  0
   -0.7936   -7.4085   -2.0993 H   0  0  0  0  0  0
   -1.5992   -5.1169   -2.0915 H   0  0  0  0  0  0
   -0.0490   -5.1628   -1.2791 H   0  0  0  0  0  0
    1.5244   -0.1496   -0.3493 C   0  0  0  0  0  0
    2.2578   -0.4094    0.8878 N   0  0  0  0  0  0
    2.7082    0.5301    1.7369 C   0  0  0  0  0  0
    2.5455    1.7392    1.5542 O   0  0  0  0  0  0
    3.4510   -0.0011    2.9766 C   0  0  0  0  0  0
    4.5869    0.8565    3.4960 C   0  0  0  0  0  0
    3.2768    0.7951    4.2540 C   0  0  0  0  0  0
    1.7509   -0.9689   -1.0319 H   0  0  0  0  0  0
    1.9075    0.7403   -0.8525 H   0  0  0  0  0  0
    2.4330   -1.3801    1.1036 H   0  0  0  0  0  0
    3.5437   -1.0860    3.0466 H   0  0  0  0  0  0
    5.4605    0.3527    3.9100 H   0  0  0  0  0  0
    4.8558    1.7771    2.9755 H   0  0  0  0  0  0
    2.6287    1.6729    4.2644 H   0  0  0  0  0  0
    3.2364    0.2479    5.1960 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 45  1  0  0  0
 38 39  2  0  0  0
 38 40  1  0  0  0
 40 42  1  0  0  0
 40 41  1  0  0  0
 40 46  1  0  0  0
 41 42  1  0  0  0
 41 47  1  0  0  0
 41 48  1  0  0  0
 42 49  1  0  0  0
 42 50  1  0  0  0
M  END
> <s_m_entry_id>
7322

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34124.1752816075

> <r_psp_Prime_Solv_GB>
-5190.63988130505

> <r_psp_Prime_Coulomb>
-26490.6968742377

> <r_psp_Prime_vdW>
-4055.2051024677

> <r_psp_Prime_Covalent>
4433.44552687836

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2174.72626739736

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.100149090475

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.691247711841

> <r_psp_Prime_Bond_SGB>
49983.5372307818

> <r_psp_Prime_Angle_Covalent>
2223.03198590687

> <r_psp_Prime_Angle_SGB>
-21662.7832740555

> <r_psp_Prime_Torsion_Covalent>
1742.72229325965

> <r_psp_Prime_NB14_LJ>
4242.34081090117

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25585.9470942113

> <r_psp_Prime_NB14_SGB>
-15628.0207353839

> <r_psp_Prime_NBShort_LJ>
-7882.31269624846

> <r_psp_Prime_NBShort_Lipo>
-2174.72626739736

> <r_psp_Prime_NBShort_Elec>
-53092.3234999212

> <r_psp_Prime_NBShort_SGB>
18028.49919706

> <r_psp_Prime_NBLong_LJ>
-415.233217120409

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1015.67953147217

> <r_psp_Prime_NBLong_SGB>
-1165.3607665406

> <r_psp_Prime_Self_SGB>
-34746.511533167

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
246

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIMl0xW0NIMl1bQ0hdMUMoPU8pW05IXVtDSDJdYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
47.559206

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,6237769-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
467

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-8.02074453168744

> <r_i_glide_ligand_efficiency>
-0.320829781267498

> <r_i_glide_ligand_efficiency_sa>
-0.938111970366561

> <r_i_glide_ligand_efficiency_ln>
-1.90115681632749

> <r_i_glide_gscore>
-8.02074453168744

> <r_i_glide_evdw>
-38.0491943359375

> <r_i_glide_ecoul>
-1.30041182041168

> <r_i_glide_energy>
-39.3496061563492

> <r_i_glide_einternal>
4.17321395874023

> <r_i_glide_emodel>
-55.6974741513203

> <i_i_glide_confnum>
133

> <i_i_glide_posenum>
297

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
6237769

> <s_rge_R1_s_m_title>
6237769

> <s_rge_R1_s_m_entry_id>
16304

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.199

> <s_rge_R1_s_m_smiles>
[*]CNC(=O)C1CC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
128

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
199

> <r_rge_R1_r_sd_MW>
99.1311

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
29.1

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.1316

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CNC(=O)C1CC1

> <i_rge_R1_i_sd_canvasUID>
145

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CNC(=O)C1CC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
c6b8d246435052d5690ca005f43bc8f1876f0c7dab07dde4d65d4930

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-42.9790909757066

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-8.20432012236415

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.24894629789651

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00254400729374993

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.821876982131

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
29.2152539984481

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.4145501601715

> <r_psp_Lig_Strain_Energy>
6.61243855764215

> <r_psp_Lig_Strain_Coulomb>
-1.58469975002102

> <r_psp_Lig_Strain_Covalent>
4.24914716601134

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.195130255487641

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.301226497289235

> <r_psp_Lig_Strain_vdW>
4.44434789442876

> <r_psp_Ligand_Energy>
14.0548501020493

> <r_psp_Ligand_Coulomb>
-23.5767401723178

> <r_psp_Ligand_Covalent>
38.7900547590558

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.37975807774441

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-13.3033549409056

> <r_psp_Ligand_vdW>
13.5246485339613

> <r_psp_Complex_Energy>
-34124.1752816075

> <r_psp_Complex_Coulomb>
-26490.6968742377

> <r_psp_Complex_Covalent>
4433.44552687836

> <r_psp_Complex_Hbond>
-550.100149090475

> <r_psp_Complex_Lipo>
-2174.72626739736

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.63988130505

> <r_psp_Complex_vdW>
-4055.2051024677

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.5915295333034

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.61962037238118

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.00020086811400688

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00254400729352255

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.6267467266384

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
29.5164804957394

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.8588980546051

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.71916363902827

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.5787454585424

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.1873325406655

> <r_i_glide_lipo>
-4.45371765937835

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.45504533044723

> <r_i_glide_erotb>
0.985539947996772

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1824

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
1

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   339.436

> <r_qp_dipole>
     7.873

> <r_qp_SASA>
   669.966

> <r_qp_FOSA>
   430.985

> <r_qp_FISA>
    75.967

> <r_qp_PISA>
   163.014

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1166.094

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0531551

> <r_qp_ACxDN^.5/SA>
   0.0129264

> <r_qp_glob>
   0.7997143

> <r_qp_QPpolrz>
    38.859

> <r_qp_QPlogPC16>
    11.427

> <r_qp_QPlogPoct>
    20.047

> <r_qp_QPlogPw>
    12.221

> <r_qp_QPlogPo/w>
     3.181

> <r_qp_QPlogS>
    -5.100

> <r_qp_CIQPlogS>
    -3.645

> <r_qp_QPlogHERG>
    -4.176

> <r_qp_QPPCaco>
  1454.616

> <r_qp_QPlogBB>
    -0.530

> <r_qp_QPPMDCK>
   982.066

> <r_qp_QPlogKp>
    -1.865

> <r_qp_IP(eV)>
     8.426

> <r_qp_EA(eV)>
     0.470

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.138

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
    14.166

> <r_qp_PSA>
    84.914

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0368106569078092

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,6745905
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
   -3.2423   -1.7198    0.4430 C   0  0  0  0  0  0
   -2.2009   -0.7953    0.3058 C   0  0  0  0  0  0
   -0.8404   -1.1961    0.1806 C   0  0  0  0  0  0
   -0.5336   -2.5670    0.1950 C   0  0  0  0  0  0
   -1.5700   -3.4888    0.3310 C   0  0  0  0  0  0
   -2.8930   -3.0708    0.4522 C   0  0  0  0  0  0
   -0.0769    0.0122    0.0642 C   0  0  0  0  0  0
   -0.9422    1.1070    0.1115 C   0  0  0  0  0  0
   -2.2140    0.5841    0.2537 N   0  0  0  0  0  0
   -0.6558    2.5215   -0.0306 C   0  0  0  0  0  0
   -1.6719    3.3464    0.2945 N   0  0  0  0  0  0
    0.4479    2.9170   -0.4083 O   0  0  0  0  0  0
   -1.6464    4.8085    0.2158 C   0  0  0  0  0  0
   -1.5840    5.3853   -1.2243 C   0  0  0  0  0  0
   -1.6147    6.9255   -1.2769 C   0  0  0  0  0  0
   -2.7779    7.5149   -0.4635 C   0  0  0  0  0  0
   -2.7470    7.0184    0.9909 C   0  0  0  0  0  0
   -2.7401    5.4795    1.0823 C   0  0  0  0  0  0
   -4.2731   -1.4114    0.5365 H   0  0  0  0  0  0
    0.4879   -2.9057    0.1025 H   0  0  0  0  0  0
   -1.3443   -4.5452    0.3430 H   0  0  0  0  0  0
   -3.6702   -3.8140    0.5559 H   0  0  0  0  0  0
   -3.0292    1.1777    0.3005 H   0  0  0  0  0  0
   -2.5612    2.9363    0.5382 H   0  0  0  0  0  0
   -0.7095    5.1197    0.6852 H   0  0  0  0  0  0
   -0.6897    5.0325   -1.7396 H   0  0  0  0  0  0
   -2.4406    5.0137   -1.7889 H   0  0  0  0  0  0
   -0.6713    7.3175   -0.8930 H   0  0  0  0  0  0
   -1.6806    7.2591   -2.3133 H   0  0  0  0  0  0
   -2.7321    8.6044   -0.4863 H   0  0  0  0  0  0
   -3.7265    7.2387   -0.9264 H   0  0  0  0  0  0
   -1.8606    7.4141    1.4893 H   0  0  0  0  0  0
   -3.6031    7.4168    1.5368 H   0  0  0  0  0  0
   -3.7179    5.1232    0.7535 H   0  0  0  0  0  0
   -2.6301    5.1820    2.1262 H   0  0  0  0  0  0
    1.4106   -0.7344   -2.5389 C   0  0  0  0  0  0
    2.0152   -0.2772   -1.2280 C   0  0  0  0  0  0
    3.2990   -0.1253   -1.0118 N   0  0  0  0  0  0
    3.4484    0.3138    0.3015 N   0  0  0  0  0  0
    2.2479    0.4075    0.8194 C   0  0  0  0  0  0
    1.9530    0.8483    2.2378 C   0  0  0  0  0  0
    1.2899    0.0435   -0.1015 N   0  0  0  0  0  0
    2.1654   -0.8890   -3.3106 H   0  0  0  0  0  0
    0.7020   -0.0028   -2.9281 H   0  0  0  0  0  0
    0.8736   -1.6763   -2.4264 H   0  0  0  0  0  0
    2.8613    1.0649    2.8011 H   0  0  0  0  0  0
    1.4101    0.0810    2.7900 H   0  0  0  0  0  0
    1.3438    1.7521    2.2584 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 42  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 41 46  1  0  0  0
 41 47  1  0  0  0
 41 48  1  0  0  0
M  END
> <s_m_entry_id>
7603

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34126.4546749831

> <r_psp_Prime_Solv_GB>
-5200.88202738199

> <r_psp_Prime_Coulomb>
-26475.3110211977

> <r_psp_Prime_vdW>
-4048.36846967684

> <r_psp_Prime_Covalent>
4420.60225195185

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.13555095039

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.10723082464

> <r_psp_Prime_Packing>
-55.8447353430141

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.627837354903

> <r_psp_Prime_Bond_SGB>
49974.1568588698

> <r_psp_Prime_Angle_Covalent>
2227.53516725279

> <r_psp_Prime_Angle_SGB>
-21653.8802569999

> <r_psp_Prime_Torsion_Covalent>
1725.43924734416

> <r_psp_Prime_NB14_LJ>
4237.21762776903

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25602.881525926

> <r_psp_Prime_NB14_SGB>
-15637.5463236285

> <r_psp_Prime_NBShort_LJ>
-7870.56609515255

> <r_psp_Prime_NBShort_Lipo>
-2176.13555095039

> <r_psp_Prime_NBShort_Elec>
-53096.9971924796

> <r_psp_Prime_NBShort_SGB>
18035.7270407461

> <r_psp_Prime_NBLong_LJ>
-415.020002293317

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.80464535591

> <r_psp_Prime_NBLong_SGB>
-1176.1485304492

> <r_psp_Prime_Self_SGB>
-34743.1908159203

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
527

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11jMW5uYyhbQ0gzXSluMS1jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0001

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0001

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
31.489085

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,6745905-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
470

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.92124722484547

> <r_i_glide_ligand_efficiency>
-0.356849888993819

> <r_i_glide_ligand_efficiency_sa>
-1.04343540417766

> <r_i_glide_ligand_efficiency_ln>
-2.11460294049403

> <r_i_glide_gscore>
-8.92124722484547

> <r_i_glide_evdw>
-41.5341377258301

> <r_i_glide_ecoul>
0.19880048930645

> <r_i_glide_energy>
-41.3353372365236

> <r_i_glide_einternal>
0.203950226306915

> <r_i_glide_emodel>
-60.3611340420221

> <i_i_glide_confnum>
2

> <i_i_glide_posenum>
271

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
6745905

> <s_rge_R1_s_m_title>
6745905

> <s_rge_R1_s_m_entry_id>
16307

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.200

> <s_rge_R1_s_m_smiles>
[*]n1c(C)nnc1C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
129

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
200

> <r_rge_R1_r_sd_MW>
97.1185

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
41.57

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.5728

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1nnc(C)[nH]1

> <i_rge_R1_i_sd_canvasUID>
146

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1nnc(C)[nH]1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
54fcded759efbd7848d6ce44f7bc2e120f677a0281f79338edcdfe9d

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-36.3513113405279

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-0.691260816860449

> <r_psp_MMGBSA_dG_Bind_Covalent>
7.00790146379677

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00962574145910366

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.8507650093143

> <r_psp_MMGBSA_dG_Bind_Packing>
-9.29158051690138e-005

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
12.6352815584432

> <r_psp_MMGBSA_dG_Bind_vdW>
-32.4427498792434

> <r_psp_Lig_Strain_Energy>
11.0934611039088

> <r_psp_Lig_Strain_Coulomb>
0.190243033579932

> <r_psp_Lig_Strain_Covalent>
7.00810233190997

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.29092842693974

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.307217976249461

> <r_psp_Lig_Strain_vdW>
3.29696933522967

> <r_psp_Ligand_Energy>
5.14767709125756

> <r_psp_Ligand_Coulomb>
-15.7039464378457

> <r_psp_Ligand_Covalent>
23.1878246666472

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.76015360359703

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-6.96552857784043

> <r_psp_Ligand_vdW>
7.38948104389355

> <r_psp_Complex_Energy>
-34126.4546749831

> <r_psp_Complex_Coulomb>
-26475.3110211977

> <r_psp_Complex_Covalent>
4420.60225195185

> <r_psp_Complex_Hbond>
-550.10723082464

> <r_psp_Complex_Lipo>
-2176.13555095039

> <r_psp_Complex_Packing>
-55.8447353430141

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5200.88202738199

> <r_psp_Complex_vdW>
-4048.36846967684

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-47.4447724443889

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-0.88150385047993

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00962574145887629

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.1416934362492

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-9.29158052187518e-005

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
12.3280635821948

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-35.7397192144772

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.45405245362112

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.18107868043167

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.61635014859996

> <r_i_glide_lipo>
-4.31477130102334

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-3.2235757014607

> <r_i_glide_erotb>
0.6639865905341

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
401

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   337.424

> <r_qp_dipole>
    14.671

> <r_qp_SASA>
   643.561

> <r_qp_FOSA>
   380.875

> <r_qp_FISA>
   101.348

> <r_qp_PISA>
   161.339

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1128.598

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.1907024

> <r_qp_ACxDN^.5/SA>
   0.0098887

> <r_qp_glob>
   0.8145825

> <r_qp_QPpolrz>
    39.269

> <r_qp_QPlogPC16>
    10.995

> <r_qp_QPlogPoct>
    20.626

> <r_qp_QPlogPw>
     9.975

> <r_qp_QPlogPo/w>
     3.793

> <r_qp_QPlogS>
    -5.916

> <r_qp_CIQPlogS>
    -5.012

> <r_qp_QPlogHERG>
    -5.302

> <r_qp_QPPCaco>
  1083.481

> <r_qp_QPlogBB>
    -0.575

> <r_qp_QPPMDCK>
   539.495

> <r_qp_QPlogKp>
    -2.627

> <r_qp_IP(eV)>
     9.043

> <r_qp_EA(eV)>
     1.138

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.665

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    80.855

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000966185731915119

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,6871865
                    3D
 Structure written by MMmdl.
 46 49  0  0  1  0            999 V2000
   -3.3092    1.7306    0.2417 C   0  0  0  0  0  0
   -2.2524    0.8184    0.1451 C   0  0  0  0  0  0
   -0.8875    1.2237    0.1301 C   0  0  0  0  0  0
   -0.5992    2.5970    0.2260 C   0  0  0  0  0  0
   -1.6486    3.5088    0.3250 C   0  0  0  0  0  0
   -2.9732    3.0812    0.3312 C   0  0  0  0  0  0
   -0.0841    0.0319    0.0172 C   0  0  0  0  0  0
   -0.9680   -1.0563   -0.0078 C   0  0  0  0  0  0
   -2.2517   -0.5530    0.0471 N   0  0  0  0  0  0
   -0.6834   -2.4665   -0.1812 C   0  0  0  0  0  0
   -1.6401   -3.2970    0.2812 N   0  0  0  0  0  0
    0.3663   -2.8540   -0.6964 O   0  0  0  0  0  0
   -1.6022   -4.7601    0.2344 C   0  0  0  0  0  0
   -2.5708   -5.4212    1.2448 C   0  0  0  0  0  0
   -2.5581   -6.9618    1.1980 C   0  0  0  0  0  0
   -2.7587   -7.5014   -0.2271 C   0  0  0  0  0  0
   -1.7158   -6.9183   -1.1942 C   0  0  0  0  0  0
   -1.7049   -5.3765   -1.1869 C   0  0  0  0  0  0
   -4.3413    1.4125    0.2499 H   0  0  0  0  0  0
    0.4221    2.9479    0.2252 H   0  0  0  0  0  0
   -1.4311    4.5643    0.3990 H   0  0  0  0  0  0
   -3.7620    3.8151    0.4092 H   0  0  0  0  0  0
   -3.0615   -1.1549    0.0119 H   0  0  0  0  0  0
   -2.4963   -2.8910    0.6280 H   0  0  0  0  0  0
   -0.6099   -5.0454    0.5941 H   0  0  0  0  0  0
   -2.3420   -5.0901    2.2589 H   0  0  0  0  0  0
   -3.5874   -5.0900    1.0262 H   0  0  0  0  0  0
   -1.6080   -7.3262    1.5919 H   0  0  0  0  0  0
   -3.3307   -7.3589    1.8574 H   0  0  0  0  0  0
   -2.6952   -8.5903   -0.2245 H   0  0  0  0  0  0
   -3.7625   -7.2543   -0.5763 H   0  0  0  0  0  0
   -0.7256   -7.2865   -0.9210 H   0  0  0  0  0  0
   -1.9042   -7.2821   -2.2051 H   0  0  0  0  0  0
   -2.6296   -5.0322   -1.6526 H   0  0  0  0  0  0
   -0.8859   -5.0262   -1.8163 H   0  0  0  0  0  0
    1.9435    1.7233   -2.0149 C   0  0  0  0  0  0
    2.2047    0.7389   -0.8980 C   0  0  0  0  0  0
    1.3782    0.0101   -0.0362 C   0  0  0  0  0  0
    2.0840   -0.7527    0.7903 N   0  0  0  0  0  0
    3.3370   -0.5330    0.4823 C   0  0  0  0  0  0
    3.4714    0.3678   -0.5358 N   0  0  0  0  0  0
    4.3357    0.6922   -0.9457 H   0  0  0  0  0  0
    0.8839    1.7881   -2.2626 H   0  0  0  0  0  0
    2.4648    1.4418   -2.9301 H   0  0  0  0  0  0
    2.2756    2.7275   -1.7509 H   0  0  0  0  0  0
    4.2091   -0.9782    0.9379 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 41  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 40 41  1  0  0  0
 40 46  1  0  0  0
 41 42  1  0  0  0
M  END
> <s_m_entry_id>
7526

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34109.7719836534

> <r_psp_Prime_Solv_GB>
-5183.4516292763

> <r_psp_Prime_Coulomb>
-26473.7381401667

> <r_psp_Prime_vdW>
-4051.37591676856

> <r_psp_Prime_Covalent>
4421.90298484692

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.67940937351

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.177338927724

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
469.026819825879

> <r_psp_Prime_Bond_SGB>
49969.7240822338

> <r_psp_Prime_Angle_Covalent>
2228.26524821175

> <r_psp_Prime_Angle_SGB>
-21652.2249909253

> <r_psp_Prime_Torsion_Covalent>
1724.6109168093

> <r_psp_Prime_NB14_LJ>
4236.5946171069

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25572.6033226145

> <r_psp_Prime_NB14_SGB>
-15625.0265461929

> <r_psp_Prime_NBShort_LJ>
-7873.14614335958

> <r_psp_Prime_NBShort_Lipo>
-2176.67940937351

> <r_psp_Prime_NBShort_Elec>
-53062.3885400339

> <r_psp_Prime_NBShort_SGB>
18027.6470146132

> <r_psp_Prime_NBLong_LJ>
-414.824390515878

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.04707725272

> <r_psp_Prime_NBLong_SGB>
-1161.71126804935

> <r_psp_Prime_Self_SGB>
-34741.8599209557

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
450

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKGMzW0NIM10pbltjSF1bbkhdMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
0.499999999999999

> <r_epik_Ionization_Penalty>
  0.2587

> <r_epik_Ionization_Penalty_Charging>
  0.2587

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.5316

> <r_epik_Charging_Adjusted_Penalty>
0.790325270397048

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.872896

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,6871865-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1517

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.14502080581288

> <r_i_glide_ligand_efficiency>
-0.33937586690887

> <r_i_glide_ligand_efficiency_sa>
-0.978929395407013

> <r_i_glide_ligand_efficiency_ln>
-1.94947722948188

> <r_i_glide_gscore>
-8.67662080581288

> <r_i_glide_evdw>
-37.3432006835938

> <r_i_glide_ecoul>
-1.79177808761597

> <r_i_glide_energy>
-39.1349787712097

> <r_i_glide_einternal>
3.14315748214722

> <r_i_glide_emodel>
-58.449589838804

> <i_i_glide_confnum>
37

> <i_i_glide_posenum>
204

> <r_i_glide_eff_state_penalty>
0.5316

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
6871865

> <s_rge_R1_s_m_title>
6871865

> <s_rge_R1_s_m_entry_id>
17239

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.644

> <s_rge_R1_s_m_smiles>
[*]c1c(C)[nH]cn1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
516

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
644

> <r_rge_R1_r_sd_MW>
82.1038

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
28.68

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.4708

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1cnc[nH]1

> <i_rge_R1_i_sd_canvasUID>
585

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1cnc[nH]1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
74ed1e6b86186b4725e608fc43ac71ba1c848f74c66e0eba23c96e8c

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-27.1552553281217

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.2950868812004

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.86582454057589

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0797338445427158

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.3091593191689

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
36.3066217150472

> <r_psp_MMGBSA_dG_Bind_vdW>
-37.6437215387355

> <r_psp_Lig_Strain_Energy>
9.5833993542375

> <r_psp_Lig_Strain_Coulomb>
3.14981843138882

> <r_psp_Lig_Strain_Covalent>
3.86602540868813

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0444018592505409

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.06671989907049

> <r_psp_Lig_Strain_vdW>
3.58987355398048

> <r_psp_Ligand_Energy>
12.634312408532

> <r_psp_Ligand_Coulomb>
-9.52723934245938

> <r_psp_Ligand_Covalent>
27.6306344849378

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.84561771685859

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-13.2064706287537

> <r_psp_Ligand_vdW>
9.58300561166589

> <r_psp_Complex_Energy>
-34109.7719836534

> <r_psp_Complex_Coulomb>
-26473.7381401667

> <r_psp_Complex_Covalent>
4421.90298484692

> <r_psp_Complex_Hbond>
-550.177338927724

> <r_psp_Complex_Lipo>
-2176.67940937351

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5183.4516292763

> <r_psp_Complex_vdW>
-4051.37591676856

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-36.7386546823109

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-8.44490531263

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0797338445424884

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.3535611784146

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
37.3733416141195

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-41.2335950927204

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.13146897200507

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.69720345800761

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-6.4994986734913

> <r_i_glide_lipo>
-4.62356120029724

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.63674288270377

> <r_i_glide_erotb>
0.719610024510208

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1676

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   322.409

> <r_qp_dipole>
     2.786

> <r_qp_SASA>
   628.801

> <r_qp_FOSA>
   314.599

> <r_qp_FISA>
    93.394

> <r_qp_PISA>
   220.808

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1083.232

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0071633

> <r_qp_ACxDN^.5/SA>
   0.0110181

> <r_qp_glob>
   0.8112094

> <r_qp_QPpolrz>
    38.021

> <r_qp_QPlogPC16>
    11.143

> <r_qp_QPlogPoct>
    18.890

> <r_qp_QPlogPw>
    11.262

> <r_qp_QPlogPo/w>
     3.615

> <r_qp_QPlogS>
    -5.610

> <r_qp_CIQPlogS>
    -4.784

> <r_qp_QPlogHERG>
    -5.640

> <r_qp_QPPCaco>
  1288.976

> <r_qp_QPlogBB>
    -0.503

> <r_qp_QPPMDCK>
   650.896

> <r_qp_QPlogKp>
    -2.271

> <r_qp_IP(eV)>
     8.056

> <r_qp_EA(eV)>
     0.245

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.531

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    74.102

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00424589356364974

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,6884959
                    3D
 Structure written by MMmdl.
 49 51  0  0  1  0            999 V2000
    2.4596    1.1612    5.0256 C   0  0  0  0  0  0
    2.4621    1.2516    3.6292 C   0  0  0  0  0  0
    1.8525    0.2734    2.7955 C   0  0  0  0  0  0
    1.2259   -0.8267    3.4071 C   0  0  0  0  0  0
    1.2216   -0.9224    4.7976 C   0  0  0  0  0  0
    1.8259    0.0524    5.5863 C   0  0  0  0  0  0
    2.0376    0.6828    1.4256 C   0  0  0  0  0  0
    2.7667    1.8806    1.4623 C   0  0  0  0  0  0
    2.9873    2.2005    2.7870 N   0  0  0  0  0  0
    3.1783    2.7359    0.3643 C   0  0  0  0  0  0
    4.0974    3.6709    0.6818 N   0  0  0  0  0  0
    2.7212    2.5970   -0.7705 O   0  0  0  0  0  0
    4.6618    4.6660   -0.2326 C   0  0  0  0  0  0
    3.6615    5.7451   -0.7288 C   0  0  0  0  0  0
    4.3010    6.8078   -1.6441 C   0  0  0  0  0  0
    5.5645    7.4265   -1.0251 C   0  0  0  0  0  0
    6.5881    6.3425   -0.6518 C   0  0  0  0  0  0
    5.9896    5.2726    0.2828 C   0  0  0  0  0  0
    2.9246    1.9106    5.6494 H   0  0  0  0  0  0
    0.7512   -1.5923    2.8111 H   0  0  0  0  0  0
    0.7411   -1.7661    5.2715 H   0  0  0  0  0  0
    1.8032   -0.0532    6.6611 H   0  0  0  0  0  0
    3.4781    3.0401    3.0577 H   0  0  0  0  0  0
    4.3727    3.7589    1.6485 H   0  0  0  0  0  0
    4.9525    4.1166   -1.1318 H   0  0  0  0  0  0
    2.8268    5.2812   -1.2559 H   0  0  0  0  0  0
    3.2408    6.2583    0.1373 H   0  0  0  0  0  0
    4.5546    6.3519   -2.6026 H   0  0  0  0  0  0
    3.5748    7.5909   -1.8653 H   0  0  0  0  0  0
    6.0113    8.1362   -1.7222 H   0  0  0  0  0  0
    5.2951    7.9991   -0.1364 H   0  0  0  0  0  0
    6.9553    5.8637   -1.5609 H   0  0  0  0  0  0
    7.4578    6.8012   -0.1797 H   0  0  0  0  0  0
    5.8088    5.7420    1.2512 H   0  0  0  0  0  0
    6.7264    4.4845    0.4460 H   0  0  0  0  0  0
   -2.4446    0.8863   -1.5843 O   0  0  0  0  0  0
   -1.9696    1.6751   -0.5121 C   0  0  0  0  0  0
   -0.4511    1.5064   -0.3231 C   0  0  0  0  0  0
   -0.0059    0.0668    0.0152 C   0  0  0  0  0  0
    1.5132   -0.0952    0.2259 C   0  0  0  0  0  0
   -3.3925    1.0166   -1.6628 H   0  0  0  0  0  0
   -2.2341    2.7207   -0.6727 H   0  0  0  0  0  0
   -2.4958    1.3352    0.3807 H   0  0  0  0  0  0
    0.0636    1.8513   -1.2210 H   0  0  0  0  0  0
   -0.1333    2.1790    0.4744 H   0  0  0  0  0  0
   -0.5356   -0.2800    0.9037 H   0  0  0  0  0  0
   -0.3120   -0.6005   -0.7914 H   0  0  0  0  0  0
    2.0314    0.1777   -0.6924 H   0  0  0  0  0  0
    1.7356   -1.1548    0.3572 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 41  1  0  0  0
 37 38  1  0  0  0
 37 42  1  0  0  0
 37 43  1  0  0  0
 38 39  1  0  0  0
 38 44  1  0  0  0
 38 45  1  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
M  END
> <s_m_entry_id>
7528

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34118.4478559908

> <r_psp_Prime_Solv_GB>
-5184.81536890746

> <r_psp_Prime_Coulomb>
-26472.2418588639

> <r_psp_Prime_vdW>
-4056.73873823775

> <r_psp_Prime_Covalent>
4417.57138019289

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.32147144964

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.649264737308

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.550176996781

> <r_psp_Prime_Bond_SGB>
49978.5350183324

> <r_psp_Prime_Angle_Covalent>
2223.51012806005

> <r_psp_Prime_Angle_SGB>
-21653.4051812142

> <r_psp_Prime_Torsion_Covalent>
1726.51107513606

> <r_psp_Prime_NB14_LJ>
4237.03984955859

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25571.6242512003

> <r_psp_Prime_NB14_SGB>
-15625.4861748207

> <r_psp_Prime_NBShort_LJ>
-7879.18766052213

> <r_psp_Prime_NBShort_Lipo>
-2175.32147144964

> <r_psp_Prime_NBShort_Elec>
-53060.2739695008

> <r_psp_Prime_NBShort_SGB>
18023.5481879216

> <r_psp_Prime_NBLong_LJ>
-414.590927274213

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.40785943654

> <r_psp_Prime_NBLong_SGB>
-1160.84510531035

> <r_psp_Prime_Self_SGB>
-34747.1621138162

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
452

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NIMl1bQ0gyXVtDSDJdW09IXSljKFtuSF0yKUMoPU8pW05IXVtDSF0zW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTM=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
33.098511

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,6884959-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2412

> <i_i_glide_rotatable_bonds>
8

> <r_i_docking_score>
-8.3002442127902

> <r_i_glide_ligand_efficiency>
-0.360880183164791

> <r_i_glide_ligand_efficiency_sa>
-1.02629523551249

> <r_i_glide_ligand_efficiency_ln>
-2.00707431310609

> <r_i_glide_gscore>
-8.3002442127902

> <r_i_glide_evdw>
-38.5543365478516

> <r_i_glide_ecoul>
-3.13432621955872

> <r_i_glide_energy>
-41.6886627674103

> <r_i_glide_einternal>
4.92261409759521

> <r_i_glide_emodel>
-59.902191981797

> <i_i_glide_confnum>
67

> <i_i_glide_posenum>
93

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
6884959

> <s_rge_R1_s_m_title>
6884959

> <s_rge_R1_s_m_entry_id>
17993

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.1007

> <s_rge_R1_s_m_smiles>
[*]CCCCO

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
833

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
1007

> <r_rge_R1_r_sd_MW>
74.1216

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
5

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.9707

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCCCC

> <i_rge_R1_i_sd_canvasUID>
948

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCCCC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
395e06796c66fa813af4e20034d61060054cd422b9c790322338da3a

> <i_psp_number_heavy_atoms>
23

> <r_psp_MMGBSA_dG_Bind>
-43.5232581318123

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-10.414099016627

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.28034182356532

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.551659654127548

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.26756026366

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
32.8025166055422

> <r_psp_MMGBSA_dG_Bind_vdW>
-44.3727976264099

> <r_psp_Lig_Strain_Energy>
4.52801739942947

> <r_psp_Lig_Strain_Coulomb>
1.36413314960568

> <r_psp_Lig_Strain_Covalent>
2.2805426916791

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0104535385326108

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.764851682946215

> <r_psp_Lig_Strain_vdW>
1.65864677962353

> <r_psp_Ligand_Energy>
20.3264428748449

> <r_psp_Ligand_Coulomb>
-2.91194590430284

> <r_psp_Ligand_Covalent>
24.8845125479149

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.52927884850459

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.0661051504095

> <r_psp_Ligand_vdW>
10.9492602301469

> <r_psp_Complex_Energy>
-34118.4478559908

> <r_psp_Complex_Coulomb>
-26472.2418588639

> <r_psp_Complex_Covalent>
4417.57138019289

> <r_psp_Complex_Hbond>
-550.649264737308

> <r_psp_Complex_Lipo>
-2175.32147144964

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5184.81536890746

> <r_psp_Complex_vdW>
-4056.73873823775

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.0512755311938

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-11.7782321662744

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.55165965412732

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.2571067251224

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
33.5673682884899

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.0314444060377

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.89231557094836

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.83847335642254

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.5243184633577

> <r_i_glide_lipo>
-4.70698650941527

> <r_i_glide_hbond>
-0.32

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.1915515009948

> <r_i_glide_erotb>
1.31615955794626

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1393

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   314.427

> <r_qp_dipole>
     6.653

> <r_qp_SASA>
   636.812

> <r_qp_FOSA>
   374.546

> <r_qp_FISA>
    92.525

> <r_qp_PISA>
   169.741

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1104.441

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0400795

> <r_qp_ACxDN^.5/SA>
   0.0114235

> <r_qp_glob>
   0.8114256

> <r_qp_QPpolrz>
    35.172

> <r_qp_QPlogPC16>
    10.984

> <r_qp_QPlogPoct>
    18.203

> <r_qp_QPlogPw>
    10.022

> <r_qp_QPlogPo/w>
     3.621

> <r_qp_QPlogS>
    -4.883

> <r_qp_CIQPlogS>
    -4.262

> <r_qp_QPlogHERG>
    -5.393

> <r_qp_QPPCaco>
  1313.676

> <r_qp_QPlogBB>
    -0.795

> <r_qp_QPPMDCK>
   664.388

> <r_qp_QPlogKp>
    -1.955

> <r_qp_IP(eV)>
     8.366

> <r_qp_EA(eV)>
     0.397

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.344

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    69.718

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.0456718317641265

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,6885230
                    3D
 Structure written by MMmdl.
 49 51  0  0  1  0            999 V2000
    2.8608   -4.6269    1.2800 C   0  0  0  0  0  0
    2.5794   -3.4808    0.5283 C   0  0  0  0  0  0
    2.2094   -2.2440    1.1310 C   0  0  0  0  0  0
    2.1336   -2.1754    2.5329 C   0  0  0  0  0  0
    2.4136   -3.3158    3.2834 C   0  0  0  0  0  0
    2.7675   -4.5132    2.6673 C   0  0  0  0  0  0
    1.9996   -1.3048    0.0595 C   0  0  0  0  0  0
    2.2318   -1.9736   -1.1441 C   0  0  0  0  0  0
    2.5894   -3.2672   -0.8329 N   0  0  0  0  0  0
    2.1790   -1.4990   -2.5089 C   0  0  0  0  0  0
    1.6969   -0.2499   -2.6523 N   0  0  0  0  0  0
    2.5492   -2.2037   -3.4505 O   0  0  0  0  0  0
    1.5005    0.4609   -3.9163 C   0  0  0  0  0  0
    0.3732   -0.1079   -4.8188 C   0  0  0  0  0  0
    0.1600    0.6933   -6.1183 C   0  0  0  0  0  0
   -0.0092    2.1986   -5.8557 C   0  0  0  0  0  0
    1.1751    2.7610   -5.0533 C   0  0  0  0  0  0
    1.4017    1.9948   -3.7354 C   0  0  0  0  0  0
    3.1400   -5.5616    0.8161 H   0  0  0  0  0  0
    1.8639   -1.2546    3.0284 H   0  0  0  0  0  0
    2.3567   -3.2704    4.3612 H   0  0  0  0  0  0
    2.9779   -5.3770    3.2810 H   0  0  0  0  0  0
    2.8168   -3.9406   -1.5505 H   0  0  0  0  0  0
    1.3680    0.2242   -1.8233 H   0  0  0  0  0  0
    2.4216    0.3176   -4.4875 H   0  0  0  0  0  0
    0.5750   -1.1491   -5.0732 H   0  0  0  0  0  0
   -0.5636   -0.0965   -4.2592 H   0  0  0  0  0  0
    1.0123    0.5364   -6.7815 H   0  0  0  0  0  0
   -0.7108    0.3094   -6.6508 H   0  0  0  0  0  0
   -0.1040    2.7327   -6.8017 H   0  0  0  0  0  0
   -0.9379    2.3740   -5.3105 H   0  0  0  0  0  0
    2.0799    2.7105   -5.6611 H   0  0  0  0  0  0
    1.0110    3.8184   -4.8426 H   0  0  0  0  0  0
    0.5626    2.2174   -3.0740 H   0  0  0  0  0  0
    2.2996    2.3757   -3.2462 H   0  0  0  0  0  0
   -1.7752    1.5048    0.8504 C   0  0  0  0  0  0
   -0.4233    1.2791    0.1502 C   0  0  0  0  0  0
    0.3180    2.6128   -0.0642 C   0  0  0  0  0  0
    0.4359    0.2467    0.9104 C   0  0  0  0  0  0
    1.6420    0.0131    0.1852 O   0  0  0  0  0  0
   -1.6427    1.9240    1.8488 H   0  0  0  0  0  0
   -2.3282    0.5705    0.9542 H   0  0  0  0  0  0
   -2.4042    2.1925    0.2837 H   0  0  0  0  0  0
   -0.6386    0.8612   -0.8350 H   0  0  0  0  0  0
    0.5657    3.0883    0.8856 H   0  0  0  0  0  0
   -0.2887    3.3140   -0.6384 H   0  0  0  0  0  0
    1.2488    2.4689   -0.6139 H   0  0  0  0  0  0
    0.6925    0.6216    1.9021 H   0  0  0  0  0  0
   -0.1486   -0.6655    1.0590 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 41  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 44  1  0  0  0
 38 45  1  0  0  0
 38 46  1  0  0  0
 38 47  1  0  0  0
 39 40  1  0  0  0
 39 48  1  0  0  0
 39 49  1  0  0  0
M  END
> <s_m_entry_id>
7791

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34094.6718255788

> <r_psp_Prime_Solv_GB>
-5200.81463443422

> <r_psp_Prime_Coulomb>
-26464.2508936421

> <r_psp_Prime_vdW>
-4033.16015338059

> <r_psp_Prime_Covalent>
4429.23816238526

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.12061651478

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.321817295032

> <r_psp_Prime_Packing>
-56.833981136924

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.901545937592

> <r_psp_Prime_Bond_SGB>
49967.7643069678

> <r_psp_Prime_Angle_Covalent>
2229.71822230423

> <r_psp_Prime_Angle_SGB>
-21649.0854523646

> <r_psp_Prime_Torsion_Covalent>
1731.61839414344

> <r_psp_Prime_NB14_LJ>
4238.91863964447

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25570.7285356361

> <r_psp_Prime_NB14_SGB>
-15629.1920752039

> <r_psp_Prime_NBShort_LJ>
-7856.88445629696

> <r_psp_Prime_NBShort_Lipo>
-2178.12061651478

> <r_psp_Prime_NBShort_Elec>
-53052.7200480271

> <r_psp_Prime_NBShort_SGB>
18020.7410864182

> <r_psp_Prime_NBLong_LJ>
-415.194336728094

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.74061874884

> <r_psp_Prime_NBLong_SGB>
-1172.7056809688

> <r_psp_Prime_Self_SGB>
-34738.336819283

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
715

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE9bQ0gyXVtDSF0oW0NIM10pW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
31.632987

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,6885230-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2415

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-6.42151144670649

> <r_i_glide_ligand_efficiency>
-0.279196149856804

> <r_i_glide_ligand_efficiency_sa>
-0.793996710649597

> <r_i_glide_ligand_efficiency_ln>
-1.55277969486018

> <r_i_glide_gscore>
-6.42151144670649

> <r_i_glide_evdw>
-32.8242797851562

> <r_i_glide_ecoul>
-0.116323910653591

> <r_i_glide_energy>
-32.9406036958098

> <r_i_glide_einternal>
8.56215858459473

> <r_i_glide_emodel>
-33.6070807867824

> <i_i_glide_confnum>
108

> <i_i_glide_posenum>
370

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
6885230

> <s_rge_R1_s_m_title>
6885230

> <s_rge_R1_s_m_entry_id>
17995

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.1008

> <s_rge_R1_s_m_smiles>
[*]OCC(C)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
834

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
1008

> <r_rge_R1_r_sd_MW>
74.1216

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
5

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.8338

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(C)CO

> <i_rge_R1_i_sd_canvasUID>
949

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(C)CO

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
9d92d896ad524660b9fe9345828a57285e3b700f081df0c0beb60fba

> <i_psp_number_heavy_atoms>
23

> <r_psp_MMGBSA_dG_Bind>
-16.5639447878639

> <r_psp_MMGBSA_dG_Bind_Coulomb>
3.21919759518642

> <r_psp_MMGBSA_dG_Bind_Covalent>
15.612248456222

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.224212211851182

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.3422623973233

> <r_psp_MMGBSA_dG_Bind_Packing>
-0.989338709715071

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
10.7747123792578

> <r_psp_MMGBSA_dG_Bind_vdW>
-20.6142898995586

> <r_psp_Lig_Strain_Energy>
25.4566808553187

> <r_psp_Lig_Strain_Coulomb>
1.49718183611083

> <r_psp_Lig_Strain_Covalent>
15.6124493243362

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.785821532792659

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.420911293065529

> <r_psp_Lig_Strain_vdW>
7.98213945514456

> <r_psp_Ligand_Energy>
17.143159942906

> <r_psp_Ligand_Coulomb>
-8.5542772943204

> <r_psp_Ligand_Covalent>
23.2193881076278

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-3.25372177997712

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-5.03756645088504

> <r_psp_Ligand_vdW>
10.7693373604607

> <r_psp_Complex_Energy>
-34094.6718255788

> <r_psp_Complex_Coulomb>
-26464.2508936421

> <r_psp_Complex_Covalent>
4429.23816238526

> <r_psp_Complex_Hbond>
-550.321817295032

> <r_psp_Complex_Lipo>
-2178.12061651478

> <r_psp_Complex_Packing>
-56.833981136924

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5200.81463443422

> <r_psp_Complex_vdW>
-4033.16015338059

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-42.0206256431338

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
1.72201575903819

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.224212211850954

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.1280839301112

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-0.989338709715121

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
11.1956236723254

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-28.5964293547077

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-0.720171512515821

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.08025726877373

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-4.00531204325293

> <r_i_glide_lipo>
-3.45447801885845

> <r_i_glide_hbond>
-0.0122358630966809

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.14867019532229

> <r_i_glide_erotb>
0.940113969961616

> <r_i_glide_esite>
-0.0875787635348371

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2441

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   314.427

> <r_qp_dipole>
     4.141

> <r_qp_SASA>
   601.846

> <r_qp_FOSA>
   364.566

> <r_qp_FISA>
    63.847

> <r_qp_PISA>
   173.434

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1079.963

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0158803

> <r_qp_ACxDN^.5/SA>
   0.0076368

> <r_qp_glob>
   0.8458342

> <r_qp_QPpolrz>
    35.512

> <r_qp_QPlogPC16>
    10.383

> <r_qp_QPlogPoct>
    16.074

> <r_qp_QPlogPw>
     7.809

> <r_qp_QPlogPo/w>
     4.258

> <r_qp_QPlogS>
    -5.067

> <r_qp_CIQPlogS>
    -4.700

> <r_qp_QPlogHERG>
    -4.854

> <r_qp_QPPCaco>
  2457.192

> <r_qp_QPlogBB>
    -0.333

> <r_qp_QPPMDCK>
  1307.279

> <r_qp_QPlogKp>
    -1.605

> <r_qp_IP(eV)>
     8.356

> <r_qp_EA(eV)>
     0.497

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.633

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    56.009

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.0669358829669508

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,6885230
                    3D
 Structure written by MMmdl.
 49 51  0  0  1  0            999 V2000
   -1.7136    4.5816    1.6608 C   0  0  0  0  0  0
   -1.3138    3.5775    0.7720 C   0  0  0  0  0  0
   -0.8773    2.2955    1.2078 C   0  0  0  0  0  0
   -0.8512    2.0348    2.5893 C   0  0  0  0  0  0
   -1.2501    3.0307    3.4787 C   0  0  0  0  0  0
   -1.6712    4.2759    3.0209 C   0  0  0  0  0  0
   -0.5406    1.5228    0.0378 C   0  0  0  0  0  0
   -0.7936    2.3442   -1.0700 C   0  0  0  0  0  0
   -1.2412    3.5627   -0.5995 N   0  0  0  0  0  0
   -0.6035    2.0541   -2.4806 C   0  0  0  0  0  0
   -1.0559    3.0007   -3.3293 N   0  0  0  0  0  0
   -0.0791    1.0054   -2.8580 O   0  0  0  0  0  0
   -0.9769    2.9526   -4.7913 C   0  0  0  0  0  0
   -1.9724    3.9164   -5.4819 C   0  0  0  0  0  0
   -1.8918    3.8921   -7.0212 C   0  0  0  0  0  0
   -0.4549    4.0838   -7.5325 C   0  0  0  0  0  0
    0.4988    3.0470   -6.9174 C   0  0  0  0  0  0
    0.4574    3.0543   -5.3765 C   0  0  0  0  0  0
   -2.0415    5.5524    1.3190 H   0  0  0  0  0  0
   -0.5256    1.0757    2.9642 H   0  0  0  0  0  0
   -1.2317    2.8342    4.5407 H   0  0  0  0  0  0
   -1.9732    5.0248    3.7384 H   0  0  0  0  0  0
   -1.4762    4.3214   -1.2226 H   0  0  0  0  0  0
   -1.4013    3.8643   -2.9387 H   0  0  0  0  0  0
   -1.3296    1.9581   -5.0769 H   0  0  0  0  0  0
   -2.9937    3.6896   -5.1720 H   0  0  0  0  0  0
   -1.7618    4.9357   -5.1536 H   0  0  0  0  0  0
   -2.2818    2.9412   -7.3876 H   0  0  0  0  0  0
   -2.5395    4.6644   -7.4380 H   0  0  0  0  0  0
   -0.4339    4.0082   -8.6203 H   0  0  0  0  0  0
   -0.1094    5.0896   -7.2888 H   0  0  0  0  0  0
    0.2339    2.0525   -7.2800 H   0  0  0  0  0  0
    1.5175    3.2313   -7.2609 H   0  0  0  0  0  0
    0.9117    3.9849   -5.0326 H   0  0  0  0  0  0
    1.0824    2.2425   -5.0023 H   0  0  0  0  0  0
   -0.0168    0.0926    0.0691 C   0  0  0  0  0  0
    1.5279   -0.0124   -0.0072 C   0  0  2  0  0  0
    1.9541   -1.4886   -0.1585 C   0  0  0  0  0  0
    2.2315    0.6799    1.1873 C   0  0  0  0  0  0
    3.6407    0.6054    1.1013 O   0  0  0  0  0  0
   -0.3663   -0.4146    0.9695 H   0  0  0  0  0  0
   -0.4586   -0.4817   -0.7461 H   0  0  0  0  0  0
    1.8431    0.5053   -0.9148 H   0  0  0  0  0  0
    1.6895   -2.0716    0.7244 H   0  0  0  0  0  0
    3.0300   -1.5840   -0.3077 H   0  0  0  0  0  0
    1.4719   -1.9534   -1.0192 H   0  0  0  0  0  0
    1.9283    1.7224    1.2827 H   0  0  0  0  0  0
    1.9332    0.1989    2.1197 H   0  0  0  0  0  0
    4.0163    1.0279    1.8771 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 41  1  0  0  0
 36 42  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 43  1  0  0  0
 38 44  1  0  0  0
 38 45  1  0  0  0
 38 46  1  0  0  0
 39 40  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 49  1  0  0  0
M  END
> <s_m_entry_id>
7494

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34117.615055899

> <r_psp_Prime_Solv_GB>
-5187.02002147531

> <r_psp_Prime_Coulomb>
-26476.270468558

> <r_psp_Prime_vdW>
-4051.30262794418

> <r_psp_Prime_Covalent>
4419.5940599646

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.4343093412

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.929154557378

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.294215108609

> <r_psp_Prime_Bond_SGB>
49980.0756286421

> <r_psp_Prime_Angle_Covalent>
2223.67103551971

> <r_psp_Prime_Angle_SGB>
-21652.200275459

> <r_psp_Prime_Torsion_Covalent>
1728.62880933628

> <r_psp_Prime_NB14_LJ>
4239.67468587559

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25582.434300593

> <r_psp_Prime_NB14_SGB>
-15631.6018783793

> <r_psp_Prime_NBShort_LJ>
-7875.79317190351

> <r_psp_Prime_NBShort_Lipo>
-2175.4343093412

> <r_psp_Prime_NBShort_Elec>
-53075.3648058123

> <r_psp_Prime_NBShort_SGB>
18026.9560007577

> <r_psp_Prime_NBLong_LJ>
-415.184141916248

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.66003666126

> <r_psp_Prime_NBLong_SGB>
-1161.49092747993

> <r_psp_Prime_Self_SGB>
-34748.758569557

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
418

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NASF0oW0NIM10pW0NIMl1bT0hdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
31.517002

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,6885230-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2413

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.51532569953721

> <r_i_glide_ligand_efficiency>
-0.326753291284226

> <r_i_glide_ligand_efficiency_sa>
-0.92924289466982

> <r_i_glide_ligand_efficiency_ln>
-1.81727389935393

> <r_i_glide_gscore>
-7.51532569953721

> <r_i_glide_evdw>
-33.8258361816406

> <r_i_glide_ecoul>
-1.5788791179657

> <r_i_glide_energy>
-35.4047152996063

> <r_i_glide_einternal>
2.39564538002014

> <r_i_glide_emodel>
-50.7462039044914

> <i_i_glide_confnum>
19

> <i_i_glide_posenum>
347

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
6885230

> <s_rge_R1_s_m_title>
6885230

> <s_rge_R1_s_m_entry_id>
17994

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.1008

> <s_rge_R1_s_m_smiles>
[*]CC(C)CO

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
834

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
1008

> <r_rge_R1_r_sd_MW>
74.1216

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
5

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.8338

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(C)CO

> <i_rge_R1_i_sd_canvasUID>
949

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(C)CO

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
4f4c49f3b5ce455c0113582d9f423487eced45295cc83ab1924eceae

> <i_psp_number_heavy_atoms>
23

> <r_psp_MMGBSA_dG_Bind>
-39.9115933381399

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-14.3410468928378

> <r_psp_MMGBSA_dG_Bind_Covalent>
8.25122568314691

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.831549474196891

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.2339928354336

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
29.8770700271934

> <r_psp_MMGBSA_dG_Bind_vdW>
-39.6332998459184

> <r_psp_Lig_Strain_Energy>
11.7741273433537

> <r_psp_Lig_Strain_Coulomb>
1.94942532452375

> <r_psp_Lig_Strain_Covalent>
8.25142655126074

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0397607129102076

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.897417264576234

> <r_psp_Lig_Strain_vdW>
2.43093201923523

> <r_psp_Ligand_Energy>
17.5475781729378

> <r_psp_Ligand_Coulomb>
-3.01360772213233

> <r_psp_Ligand_Covalent>
20.9363084600424

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.67568416829047

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.345311139913

> <r_psp_Ligand_vdW>
11.6458727432312

> <r_psp_Complex_Energy>
-34117.615055899

> <r_psp_Complex_Coulomb>
-26476.270468558

> <r_psp_Complex_Covalent>
4419.5940599646

> <r_psp_Complex_Hbond>
-550.929154557378

> <r_psp_Complex_Lipo>
-2175.4343093412

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.02002147531

> <r_psp_Complex_vdW>
-4051.30262794418

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-51.6857206814384

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-16.2904722174026

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.831549474196663

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.2737535483388

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
30.774487291771

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-42.0642318651585

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.73528666687565

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.60293000031347

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.65098516748203

> <r_i_glide_lipo>
-4.59228925175666

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.1230495349576

> <r_i_glide_erotb>
1.12813676395394

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2255

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   314.427

> <r_qp_dipole>
     7.084

> <r_qp_SASA>
   628.601

> <r_qp_FOSA>
   369.486

> <r_qp_FISA>
    95.162

> <r_qp_PISA>
   163.953

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1097.056

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0457438

> <r_qp_ACxDN^.5/SA>
   0.0115727

> <r_qp_glob>
   0.8183565

> <r_qp_QPpolrz>
    35.463

> <r_qp_QPlogPC16>
    10.893

> <r_qp_QPlogPoct>
    18.444

> <r_qp_QPlogPw>
    10.202

> <r_qp_QPlogPo/w>
     3.554

> <r_qp_QPlogS>
    -4.905

> <r_qp_CIQPlogS>
    -4.262

> <r_qp_QPlogHERG>
    -5.253

> <r_qp_QPPCaco>
  1240.157

> <r_qp_QPlogBB>
    -0.745

> <r_qp_QPPMDCK>
   624.291

> <r_qp_QPlogKp>
    -2.120

> <r_qp_IP(eV)>
     8.444

> <r_qp_EA(eV)>
     0.472

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.372

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    70.950

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.0296837300497897

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,6885230
                    3D
 Structure written by MMmdl.
 49 51  0  0  1  0            999 V2000
   -1.0374    4.7636   -1.6389 C   0  0  0  0  0  0
   -1.0316    3.6437   -0.7999 C   0  0  0  0  0  0
   -0.3362    2.4456   -1.1239 C   0  0  0  0  0  0
    0.3697    2.3918   -2.3385 C   0  0  0  0  0  0
    0.3655    3.5038   -3.1789 C   0  0  0  0  0  0
   -0.3242    4.6624   -2.8332 C   0  0  0  0  0  0
   -0.5388    1.5114   -0.0452 C   0  0  0  0  0  0
   -1.3625    2.1549    0.8898 C   0  0  0  0  0  0
   -1.6224    3.4268    0.4210 N   0  0  0  0  0  0
   -1.8236    1.6810    2.1806 C   0  0  0  0  0  0
   -2.8635    2.3644    2.7017 N   0  0  0  0  0  0
   -1.3014    0.7155    2.7387 O   0  0  0  0  0  0
   -3.5030    2.0971    3.9920 C   0  0  0  0  0  0
   -2.6290    2.4127    5.2357 C   0  0  0  0  0  0
   -3.3481    2.1644    6.5763 C   0  0  0  0  0  0
   -4.7228    2.8495    6.6390 C   0  0  0  0  0  0
   -5.6087    2.4299    5.4551 C   0  0  0  0  0  0
   -4.9286    2.6910    4.0967 C   0  0  0  0  0  0
   -1.5671    5.6692   -1.3820 H   0  0  0  0  0  0
    0.9110    1.5011   -2.6222 H   0  0  0  0  0  0
    0.9066    3.4664   -4.1132 H   0  0  0  0  0  0
   -0.3057    5.5053   -3.5087 H   0  0  0  0  0  0
   -2.1827    4.0833    0.9445 H   0  0  0  0  0  0
   -3.1931    3.1811    2.2093 H   0  0  0  0  0  0
   -3.6643    1.0165    4.0281 H   0  0  0  0  0  0
   -1.7089    1.8272    5.2150 H   0  0  0  0  0  0
   -2.3348    3.4628    5.2015 H   0  0  0  0  0  0
   -3.4735    1.0905    6.7229 H   0  0  0  0  0  0
   -2.7234    2.5107    7.4006 H   0  0  0  0  0  0
   -5.2181    2.6033    7.5791 H   0  0  0  0  0  0
   -4.5943    3.9331    6.6357 H   0  0  0  0  0  0
   -5.8475    1.3687    5.5410 H   0  0  0  0  0  0
   -6.5617    2.9583    5.4999 H   0  0  0  0  0  0
   -4.8725    3.7716    3.9540 H   0  0  0  0  0  0
   -5.5600    2.2993    3.2978 H   0  0  0  0  0  0
    0.0534    0.1079   -0.0110 C   0  0  0  0  0  0
    1.5760    0.0824    0.2903 C   0  0  1  0  0  0
    1.9053    0.6785    1.6748 C   0  0  0  0  0  0
    2.1794   -1.3358    0.1619 C   0  0  0  0  0  0
    2.0105   -1.8772   -1.1334 O   0  0  0  0  0  0
   -0.4609   -0.5244    0.7120 H   0  0  0  0  0  0
   -0.1399   -0.3769   -0.9686 H   0  0  0  0  0  0
    2.0776    0.7099   -0.4486 H   0  0  0  0  0  0
    1.4379    0.1056    2.4765 H   0  0  0  0  0  0
    1.5629    1.7102    1.7617 H   0  0  0  0  0  0
    2.9804    0.6844    1.8572 H   0  0  0  0  0  0
    3.2362   -1.3413    0.4320 H   0  0  0  0  0  0
    1.6937   -2.0095    0.8692 H   0  0  0  0  0  0
    2.3707   -2.7670   -1.1414 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 41  1  0  0  0
 36 42  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 43  1  0  0  0
 38 44  1  0  0  0
 38 45  1  0  0  0
 38 46  1  0  0  0
 39 40  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 49  1  0  0  0
M  END
> <s_m_entry_id>
7511

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34121.4827004613

> <r_psp_Prime_Solv_GB>
-5187.74732656789

> <r_psp_Prime_Coulomb>
-26468.5036647041

> <r_psp_Prime_vdW>
-4058.29793325611

> <r_psp_Prime_Covalent>
4414.88950993285

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.02812485696

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.542627021493

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.443608789772

> <r_psp_Prime_Bond_SGB>
49984.5369685176

> <r_psp_Prime_Angle_Covalent>
2224.92544670991

> <r_psp_Prime_Angle_SGB>
-21652.7698391328

> <r_psp_Prime_Torsion_Covalent>
1722.52045443317

> <r_psp_Prime_NB14_LJ>
4237.98378682715

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25585.584705777

> <r_psp_Prime_NB14_SGB>
-15632.3750927829

> <r_psp_Prime_NBShort_LJ>
-7881.41589368491

> <r_psp_Prime_NBShort_Lipo>
-2175.02812485696

> <r_psp_Prime_NBShort_Elec>
-53073.3168326209

> <r_psp_Prime_NBShort_SGB>
18028.7282944514

> <r_psp_Prime_NBLong_LJ>
-414.865826398348

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.22846213978

> <r_psp_Prime_NBLong_SGB>
-1163.79040861722

> <r_psp_Prime_Self_SGB>
-34752.077249004

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
435

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NAQEhdKFtDSDNdKVtDSDJdW09IXSljKFtuSF0yKUMoPU8pW05IXVtDSF0zW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTM=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
30.470992

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,6885230-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2414

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-8.64414790807239

> <r_i_glide_ligand_efficiency>
-0.375832517742278

> <r_i_glide_ligand_efficiency_sa>
-1.06881768604465

> <r_i_glide_ligand_efficiency_ln>
-2.09023334497162

> <r_i_glide_gscore>
-8.64414790807239

> <r_i_glide_evdw>
-39.1372604370117

> <r_i_glide_ecoul>
-3.92037963867188

> <r_i_glide_energy>
-43.0576400756836

> <r_i_glide_einternal>
9.75270938873291

> <r_i_glide_emodel>
-61.1098639541051

> <i_i_glide_confnum>
47

> <i_i_glide_posenum>
308

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
6885230

> <s_rge_R1_s_m_title>
6885230

> <s_rge_R1_s_m_entry_id>
17994

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.1008

> <s_rge_R1_s_m_smiles>
[*]CC(C)CO

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
834

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
1008

> <r_rge_R1_r_sd_MW>
74.1216

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
5

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.8338

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(C)CO

> <i_rge_R1_i_sd_canvasUID>
949

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(C)CO

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
1761d59160895a8b8756ea523b6bec463aa23076687bdc1ca9086ad8

> <i_psp_number_heavy_atoms>
23

> <r_psp_MMGBSA_dG_Bind>
-44.3334692842691

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-7.74753014666203

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.53350865606535

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.445021938312266

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.7892073490384

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.5145852384458

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.3998037446677

> <r_psp_Lig_Strain_Energy>
5.8969856170377

> <r_psp_Lig_Strain_Coulomb>
0.844051802871711

> <r_psp_Lig_Strain_Covalent>
4.53370952417841

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0566895947339201

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.918852968976921

> <r_psp_Lig_Strain_vdW>
1.3813876642306

> <r_psp_Ligand_Energy>
18.1018095567842

> <r_psp_Ligand_Coulomb>
-1.84032061446118

> <r_psp_Ligand_Covalent>
19.9494754553791

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.7142851704401

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.71013144374115

> <r_psp_Ligand_vdW>
11.4170713300475

> <r_psp_Complex_Energy>
-34121.4827004613

> <r_psp_Complex_Coulomb>
-26468.5036647041

> <r_psp_Complex_Covalent>
4414.88950993285

> <r_psp_Complex_Hbond>
-550.542627021493

> <r_psp_Complex_Lipo>
-2175.02812485696

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.74732656789

> <r_psp_Complex_vdW>
-4058.29793325611

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.2304549012551

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-8.5915819495749

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.445021938312038

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.8458969437675

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
29.4334382074239

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-47.7811914089025

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.92754214279431

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.89131321419146

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.7202348666103

> <r_i_glide_lipo>
-4.88604681095809

> <r_i_glide_hbond>
-0.32

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.99952682070911

> <r_i_glide_erotb>
1.12813676395394

> <r_i_glide_esite>
-0.0217910727077598

> <i_psp_ExecuteFunction_Internal_Entry_Index>
803

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   314.427

> <r_qp_dipole>
     4.611

> <r_qp_SASA>
   619.036

> <r_qp_FOSA>
   372.465

> <r_qp_FISA>
    84.948

> <r_qp_PISA>
   161.623

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1091.825

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0194755

> <r_qp_ACxDN^.5/SA>
   0.0117515

> <r_qp_glob>
   0.8283576

> <r_qp_QPpolrz>
    35.232

> <r_qp_QPlogPC16>
    10.762

> <r_qp_QPlogPoct>
    17.985

> <r_qp_QPlogPw>
    10.093

> <r_qp_QPlogPo/w>
     3.596

> <r_qp_QPlogS>
    -4.742

> <r_qp_CIQPlogS>
    -4.262

> <r_qp_QPlogHERG>
    -5.080

> <r_qp_QPPCaco>
  1550.029

> <r_qp_QPlogBB>
    -0.623

> <r_qp_QPPMDCK>
   794.484

> <r_qp_QPlogKp>
    -1.940

> <r_qp_IP(eV)>
     8.303

> <r_qp_EA(eV)>
     0.338

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.365

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    69.740

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.0654556728636831

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,7334276
                    3D
 Structure written by MMmdl.
 47 49  0  0  1  0            999 V2000
   -3.5137   -1.2702    0.6285 C   0  0  0  0  0  0
   -2.3260   -0.5746    0.3771 C   0  0  0  0  0  0
   -1.0786   -1.2362    0.1841 C   0  0  0  0  0  0
   -1.0485   -2.6405    0.2388 C   0  0  0  0  0  0
   -2.2299   -3.3352    0.4917 C   0  0  0  0  0  0
   -3.4333   -2.6618    0.6833 C   0  0  0  0  0  0
   -0.0954   -0.2101   -0.0497 C   0  0  0  0  0  0
   -0.7424    1.0245    0.0298 C   0  0  0  0  0  0
   -2.0784    0.7751    0.2538 N   0  0  0  0  0  0
   -0.2355    2.3628   -0.1649 C   0  0  0  0  0  0
    1.1051    2.4687   -0.0987 N   0  0  0  0  0  0
   -0.9922    3.3165   -0.3597 O   0  0  0  0  0  0
    1.8792    3.7055   -0.2113 C   0  0  0  0  0  0
    1.6961    4.7034    0.9637 C   0  0  0  0  0  0
    2.5696    5.9677    0.8432 C   0  0  0  0  0  0
    4.0483    5.6332    0.5905 C   0  0  0  0  0  0
    4.2116    4.7381   -0.6482 C   0  0  0  0  0  0
    3.3668    3.4529   -0.5538 C   0  0  0  0  0  0
   -4.4556   -0.7617    0.7736 H   0  0  0  0  0  0
   -0.1277   -3.1827    0.0854 H   0  0  0  0  0  0
   -2.2125   -4.4144    0.5375 H   0  0  0  0  0  0
   -4.3294   -3.2334    0.8760 H   0  0  0  0  0  0
   -2.7527    1.5240    0.3230 H   0  0  0  0  0  0
    1.6327    1.6365    0.1231 H   0  0  0  0  0  0
    1.4879    4.2273   -1.0886 H   0  0  0  0  0  0
    0.6511    5.0024    1.0541 H   0  0  0  0  0  0
    1.9616    4.2004    1.8950 H   0  0  0  0  0  0
    2.1951    6.5874    0.0269 H   0  0  0  0  0  0
    2.4751    6.5702    1.7475 H   0  0  0  0  0  0
    4.6214    6.5524    0.4636 H   0  0  0  0  0  0
    4.4656    5.1308    1.4647 H   0  0  0  0  0  0
    3.9203    5.2970   -1.5389 H   0  0  0  0  0  0
    5.2626    4.4800   -0.7834 H   0  0  0  0  0  0
    3.8040    2.8262    0.2254 H   0  0  0  0  0  0
    3.4483    2.8990   -1.4902 H   0  0  0  0  0  0
    1.2359   -0.4020   -0.3139 O   0  0  0  0  0  0
    1.9529   -1.0418    0.7436 C   0  0  0  0  0  0
    3.4474   -0.6890    0.6646 C   0  0  0  0  0  0
    4.1741   -0.9716    1.6179 O   0  0  0  0  0  0
    3.9031   -0.1047   -0.4591 N   0  0  0  0  0  0
    5.2907    0.2751   -0.6984 C   0  0  0  0  0  0
    1.5858   -0.7292    1.7247 H   0  0  0  0  0  0
    1.8469   -2.1239    0.6644 H   0  0  0  0  0  0
    3.2507    0.0723   -1.2095 H   0  0  0  0  0  0
    5.8051   -0.5130   -1.2489 H   0  0  0  0  0  0
    5.8371    0.4640    0.2271 H   0  0  0  0  0  0
    5.3266    1.1848   -1.2974 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 42  1  0  0  0
 37 43  1  0  0  0
 38 39  2  0  0  0
 38 40  1  0  0  0
 40 41  1  0  0  0
 40 44  1  0  0  0
 41 45  1  0  0  0
 41 46  1  0  0  0
 41 47  1  0  0  0
M  END
> <s_m_entry_id>
7090

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34120.157539366

> <r_psp_Prime_Solv_GB>
-5191.45791375126

> <r_psp_Prime_Coulomb>
-26465.5921238776

> <r_psp_Prime_vdW>
-4061.35194877756

> <r_psp_Prime_Covalent>
4417.46130413357

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2172.40293553737

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.561387568283

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.765386018283

> <r_psp_Prime_Bond_SGB>
49984.4803887607

> <r_psp_Prime_Angle_Covalent>
2221.11050992359

> <r_psp_Prime_Angle_SGB>
-21655.3559298926

> <r_psp_Prime_Torsion_Covalent>
1729.58540819169

> <r_psp_Prime_NB14_LJ>
4239.36014954124

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25573.3499623891

> <r_psp_Prime_NB14_SGB>
-15628.8195545588

> <r_psp_Prime_NBShort_LJ>
-7885.94753787842

> <r_psp_Prime_NBShort_Lipo>
-2172.40293553737

> <r_psp_Prime_NBShort_Elec>
-53058.5754570125

> <r_psp_Prime_NBShort_SGB>
18025.3292421402

> <r_psp_Prime_NBLong_LJ>
-414.764560440388

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.63337074582

> <r_psp_Prime_NBLong_SGB>
-1166.23896215145

> <r_psp_Prime_Self_SGB>
-34750.8530980493

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
14

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE9bQ0gyXUMoPU8pW05IXVtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
30.568857

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,7334276-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2252

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-8.37904336806089

> <r_i_glide_ligand_efficiency>
-0.349126807002537

> <r_i_glide_ligand_efficiency_sa>
-1.00705597369759

> <r_i_glide_ligand_efficiency_ln>
-2.00548956722348

> <r_i_glide_gscore>
-8.37904336806089

> <r_i_glide_evdw>
-44.0464477539062

> <r_i_glide_ecoul>
-2.38982558250427

> <r_i_glide_energy>
-46.4362733364105

> <r_i_glide_einternal>
5.39347124099731

> <r_i_glide_emodel>
-67.1010412502028

> <i_i_glide_confnum>
51

> <i_i_glide_posenum>
194

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
7334276

> <s_rge_R1_s_m_title>
7334276

> <s_rge_R1_s_m_entry_id>
17832

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.930

> <s_rge_R1_s_m_smiles>
[*]OCC(=O)NC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
766

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
930

> <r_rge_R1_r_sd_MW>
89.0932

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
49.33

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-1.2982

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCC(=O)NC

> <i_rge_R1_i_sd_canvasUID>
871

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCC(=O)NC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
7b6033050509a5a14ccd3c69657c20fa07379fb77ef7f83a5ab392ca

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-43.0769690486704

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.26622843620135

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.62628946499353

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.463782485102229

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.8210272556767

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
31.3165383760534

> <r_psp_MMGBSA_dG_Bind_vdW>
-50.46875871265

> <r_psp_Lig_Strain_Energy>
5.04857482341757

> <r_psp_Lig_Strain_Coulomb>
0.382752442199489

> <r_psp_Lig_Strain_Covalent>
3.62649033310472

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0111646648660078

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.546477669443306

> <r_psp_Lig_Strain_vdW>
1.57464505269069

> <r_psp_Ligand_Energy>
18.1704704164539

> <r_psp_Ligand_Coulomb>
-0.410081498351467

> <r_psp_Ligand_Covalent>
23.4284888471651

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.05727594421295

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-16.2226717647227

> <r_psp_Ligand_vdW>
12.4320107765759

> <r_psp_Complex_Energy>
-34120.157539366

> <r_psp_Complex_Coulomb>
-26465.5921238776

> <r_psp_Complex_Covalent>
4417.46130413357

> <r_psp_Complex_Hbond>
-550.561387568283

> <r_psp_Complex_Lipo>
-2172.40293553737

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5191.45791375126

> <r_psp_Complex_vdW>
-4061.35194877756

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.12554387204

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.64898087843903

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.463782485102001

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.8321919205378

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
31.8630160454986

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-52.0434037653449

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.79487371036127

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.6923105655419

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.3102953666547

> <r_i_glide_lipo>
-4.25164197187061

> <r_i_glide_hbond>
-0.206826730160543

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.39909248846463

> <r_i_glide_erotb>
1.03931404750584

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1270

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
1

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   329.398

> <r_qp_dipole>
     2.058

> <r_qp_SASA>
   592.578

> <r_qp_FOSA>
   298.759

> <r_qp_FISA>
   119.172

> <r_qp_PISA>
   174.646

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1062.995

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.750

> <r_qp_dip^2/V>
   0.0039853

> <r_qp_ACxDN^.5/SA>
   0.0168067

> <r_qp_glob>
   0.8500421

> <r_qp_QPpolrz>
    34.844

> <r_qp_QPlogPC16>
    10.858

> <r_qp_QPlogPoct>
    18.767

> <r_qp_QPlogPw>
    14.845

> <r_qp_QPlogPo/w>
     2.030

> <r_qp_QPlogS>
    -2.868

> <r_qp_CIQPlogS>
    -3.394

> <r_qp_QPlogHERG>
    -3.417

> <r_qp_QPPCaco>
   371.797

> <r_qp_QPlogBB>
    -0.837

> <r_qp_QPPMDCK>
   354.231

> <r_qp_QPlogKp>
    -2.621

> <r_qp_IP(eV)>
     8.573

> <r_qp_EA(eV)>
     0.686

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.194

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    84.834

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
    37.121

> <r_qp_PSA>
    95.988

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
1.06843999035658

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,7334276
                    3D
 Structure written by MMmdl.
 47 49  0  0  1  0            999 V2000
   -3.3798   -1.4043   -0.1805 C   0  0  0  0  0  0
   -2.2352   -0.6012   -0.1270 C   0  0  0  0  0  0
   -0.9294   -1.1447    0.0396 C   0  0  0  0  0  0
   -0.7893   -2.5386    0.1534 C   0  0  0  0  0  0
   -1.9284   -3.3401    0.1030 C   0  0  0  0  0  0
   -3.1934   -2.7818   -0.0606 C   0  0  0  0  0  0
   -0.0132   -0.0352    0.0344 C   0  0  0  0  0  0
   -0.7654    1.1433   -0.0843 C   0  0  0  0  0  0
   -2.0841    0.7658   -0.2178 N   0  0  0  0  0  0
   -0.3575    2.5274   -0.1944 C   0  0  0  0  0  0
    0.8913    2.7793    0.2390 N   0  0  0  0  0  0
   -1.1166    3.3898   -0.6413 O   0  0  0  0  0  0
    1.5791    4.0689    0.1920 C   0  0  0  0  0  0
    2.7801    4.1415    1.1658 C   0  0  0  0  0  0
    3.5471    5.4772    1.1072 C   0  0  0  0  0  0
    3.9442    5.8575   -0.3283 C   0  0  0  0  0  0
    2.7186    5.8887   -1.2552 C   0  0  0  0  0  0
    1.9374    4.5603   -1.2361 C   0  0  0  0  0  0
   -4.3673   -0.9858   -0.3090 H   0  0  0  0  0  0
    0.1855   -2.9872    0.2763 H   0  0  0  0  0  0
   -1.8285   -4.4123    0.1899 H   0  0  0  0  0  0
   -4.0538   -3.4339   -0.0974 H   0  0  0  0  0  0
   -2.8175    1.4470   -0.3524 H   0  0  0  0  0  0
    1.4538    1.9936    0.5324 H   0  0  0  0  0  0
    0.8730    4.8071    0.5814 H   0  0  0  0  0  0
    2.4475    3.9615    2.1893 H   0  0  0  0  0  0
    3.4828    3.3441    0.9171 H   0  0  0  0  0  0
    2.9274    6.2682    1.5326 H   0  0  0  0  0  0
    4.4371    5.4205    1.7352 H   0  0  0  0  0  0
    4.4383    6.8299   -0.3324 H   0  0  0  0  0  0
    4.6744    5.1417   -0.7093 H   0  0  0  0  0  0
    2.0560    6.7005   -0.9507 H   0  0  0  0  0  0
    3.0303    6.1195   -2.2746 H   0  0  0  0  0  0
    2.5529    3.8022   -1.7235 H   0  0  0  0  0  0
    1.0361    4.6697   -1.8407 H   0  0  0  0  0  0
    2.5381   -0.1242   -3.3647 O   0  0  0  0  0  0
    1.5519   -0.0330   -2.3511 C   0  0  0  0  0  0
    2.1762   -0.2061   -0.9425 C   0  0  0  0  0  0
    3.3981   -0.3507   -0.8310 O   0  0  0  0  0  0
    1.3620   -0.1871    0.1493 N   0  0  0  0  0  0
    1.8946   -0.3739    1.5012 C   0  0  0  0  0  0
    3.2394    0.5006   -3.1645 H   0  0  0  0  0  0
    1.0675    0.9408   -2.4282 H   0  0  0  0  0  0
    0.7983   -0.8009   -2.5293 H   0  0  0  0  0  0
    2.6036    0.4187    1.7444 H   0  0  0  0  0  0
    2.4122   -1.3309    1.5803 H   0  0  0  0  0  0
    1.1048   -0.3578    2.2540 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 37 38  1  0  0  0
 37 43  1  0  0  0
 37 44  1  0  0  0
 38 39  2  0  0  0
 38 40  1  0  0  0
 40 41  1  0  0  0
 41 45  1  0  0  0
 41 46  1  0  0  0
 41 47  1  0  0  0
M  END
> <s_m_entry_id>
7086

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34081.5773180826

> <r_psp_Prime_Solv_GB>
-5187.64138824411

> <r_psp_Prime_Coulomb>
-26441.1877691298

> <r_psp_Prime_vdW>
-4056.97494427096

> <r_psp_Prime_Covalent>
4421.96901494128

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2170.78298262073

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.7067147707

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.459645218709

> <r_psp_Prime_Bond_SGB>
49981.0443991155

> <r_psp_Prime_Angle_Covalent>
2222.25004508326

> <r_psp_Prime_Angle_SGB>
-21644.2696732818

> <r_psp_Prime_Torsion_Covalent>
1731.25932463931

> <r_psp_Prime_NB14_LJ>
4241.42834877306

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25649.3162865064

> <r_psp_Prime_NB14_SGB>
-15643.7510281749

> <r_psp_Prime_NBShort_LJ>
-7883.31652215476

> <r_psp_Prime_NBShort_Lipo>
-2170.78298262073

> <r_psp_Prime_NBShort_Elec>
-53106.130215908

> <r_psp_Prime_NBShort_SGB>
18031.8915075134

> <r_psp_Prime_NBLong_LJ>
-415.086770889254

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1015.62616027175

> <r_psp_Prime_NBLong_SGB>
-1162.01292547727

> <r_psp_Prime_Self_SGB>
-34750.543667939

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
10

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oW0NIM10pQyg9TylbQ0gyXVtPSF0pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0001

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0001

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
43.571601

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,7334276-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2253

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-8.26385734676916

> <r_i_glide_ligand_efficiency>
-0.344327389448715

> <r_i_glide_ligand_efficiency_sa>
-0.993212057902801

> <r_i_glide_ligand_efficiency_ln>
-1.97792026678626

> <r_i_glide_gscore>
-8.26385734676916

> <r_i_glide_evdw>
-39.680606842041

> <r_i_glide_ecoul>
-5.28514719009399

> <r_i_glide_energy>
-44.965754032135

> <r_i_glide_einternal>
8.26498603820801

> <r_i_glide_emodel>
-60.8595776379073

> <i_i_glide_confnum>
143

> <i_i_glide_posenum>
363

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
7334276

> <s_rge_R1_s_m_title>
7334276

> <s_rge_R1_s_m_entry_id>
17833

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.930

> <s_rge_R1_s_m_smiles>
[*]N(C)C(=O)CO

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
766

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
930

> <r_rge_R1_r_sd_MW>
89.0932

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
49.33

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-1.2982

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCC(=O)NC

> <i_rge_R1_i_sd_canvasUID>
871

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCC(=O)NC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
5bea1de2fc26b70e0db9850b6aa315358e135452a9d28ecc998929ed

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-44.1600567480564

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-9.81718299448039

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.46115437303615

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.609109687519435

> <r_psp_MMGBSA_dG_Bind_Lipo>
-19.1305001126611

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
30.329227802893

> <r_psp_MMGBSA_dG_Bind_vdW>
-48.3936461292301

> <r_psp_Lig_Strain_Energy>
5.45454042244728

> <r_psp_Lig_Strain_Coulomb>
2.44846761515028

> <r_psp_Lig_Strain_Covalent>
3.46135524114787

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0197501001719886

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.01902863674451

> <r_psp_Lig_Strain_vdW>
0.543996102721687

> <r_psp_Ligand_Energy>
57.8337793992454

> <r_psp_Ligand_Coulomb>
27.5452278076639

> <r_psp_Ligand_Covalent>
28.10133474683

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.12785017059353

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.4188356844152

> <r_psp_Ligand_vdW>
14.7339026997602

> <r_psp_Complex_Energy>
-34081.5773180826

> <r_psp_Complex_Coulomb>
-26441.1877691298

> <r_psp_Complex_Covalent>
4421.96901494128

> <r_psp_Complex_Hbond>
-550.7067147707

> <r_psp_Complex_Lipo>
-2170.78298262073

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.64138824411

> <r_psp_Complex_vdW>
-4056.97494427096

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.6145971704536

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-12.2656506096719

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.609109687519208

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-19.1502502128278

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
31.348256439639

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.9376422319565

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.84000236450235

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.76000354675352

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.5695279527738

> <r_i_glide_lipo>
-3.67490567686333

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.85146329679553

> <r_i_glide_erotb>
1.03931404750584

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1468

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   329.398

> <r_qp_dipole>
     4.505

> <r_qp_SASA>
   591.873

> <r_qp_FOSA>
   290.356

> <r_qp_FISA>
   142.965

> <r_qp_PISA>
   158.551

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1066.059

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     7.200

> <r_qp_dip^2/V>
   0.0190342

> <r_qp_ACxDN^.5/SA>
   0.0210700

> <r_qp_glob>
   0.8526898

> <r_qp_QPpolrz>
    34.813

> <r_qp_QPlogPC16>
    10.948

> <r_qp_QPlogPoct>
    19.848

> <r_qp_QPlogPw>
    13.577

> <r_qp_QPlogPo/w>
     1.975

> <r_qp_QPlogS>
    -3.751

> <r_qp_CIQPlogS>
    -3.550

> <r_qp_QPlogHERG>
    -4.672

> <r_qp_QPPCaco>
   436.678

> <r_qp_QPlogBB>
    -1.049

> <r_qp_QPPMDCK>
   202.026

> <r_qp_QPlogKp>
    -3.116

> <r_qp_IP(eV)>
     8.840

> <r_qp_EA(eV)>
     0.917

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
    -0.066

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    85.763

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    97.278

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0448051631487402

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,7334276
                    3D
 Structure written by MMmdl.
 47 49  0  0  1  0            999 V2000
   -3.3187    1.6591   -0.0149 C   0  0  0  0  0  0
   -2.2487    0.7571   -0.0217 C   0  0  0  0  0  0
   -0.8898    1.1774   -0.0003 C   0  0  0  0  0  0
   -0.6197    2.5571    0.0253 C   0  0  0  0  0  0
   -1.6816    3.4599    0.0304 C   0  0  0  0  0  0
   -3.0010    3.0168    0.0116 C   0  0  0  0  0  0
   -0.0613   -0.0028   -0.0091 C   0  0  0  0  0  0
   -0.9330   -1.1014   -0.0486 C   0  0  0  0  0  0
   -2.2253   -0.6155   -0.0539 N   0  0  0  0  0  0
   -0.6161   -2.5172   -0.1144 C   0  0  0  0  0  0
   -1.6716   -3.3509   -0.0032 N   0  0  0  0  0  0
    0.5411   -2.9128   -0.2522 O   0  0  0  0  0  0
   -1.6159   -4.8135   -0.0531 C   0  0  0  0  0  0
   -2.8692   -5.4872    0.5564 C   0  0  0  0  0  0
   -2.8337   -7.0273    0.4983 C   0  0  0  0  0  0
   -2.5290   -7.5503   -0.9148 C   0  0  0  0  0  0
   -1.2225   -6.9511   -1.4599 C   0  0  0  0  0  0
   -1.2280   -5.4101   -1.4331 C   0  0  0  0  0  0
   -4.3470    1.3286   -0.0309 H   0  0  0  0  0  0
    0.3971    2.9207    0.0412 H   0  0  0  0  0  0
   -1.4778    4.5206    0.0497 H   0  0  0  0  0  0
   -3.7994    3.7443    0.0170 H   0  0  0  0  0  0
   -3.0253   -1.2303   -0.0841 H   0  0  0  0  0  0
   -2.5967   -2.9497    0.0264 H   0  0  0  0  0  0
   -0.8048   -5.1047    0.6197 H   0  0  0  0  0  0
   -3.0028   -5.1692    1.5915 H   0  0  0  0  0  0
   -3.7512   -5.1533    0.0072 H   0  0  0  0  0  0
   -2.0754   -7.3963    1.1909 H   0  0  0  0  0  0
   -3.7840   -7.4333    0.8470 H   0  0  0  0  0  0
   -2.4611   -8.6388   -0.9015 H   0  0  0  0  0  0
   -3.3543   -7.3034   -1.5845 H   0  0  0  0  0  0
   -0.3830   -7.3172   -0.8666 H   0  0  0  0  0  0
   -1.0487   -7.3027   -2.4777 H   0  0  0  0  0  0
   -1.9434   -5.0627   -2.1801 H   0  0  0  0  0  0
   -0.2473   -5.0485   -1.7452 H   0  0  0  0  0  0
    3.8541   -1.7496    3.9302 O   0  0  0  0  0  0
    3.0951   -0.6746    3.4035 C   0  0  0  0  0  0
    2.6792   -0.9518    1.9475 C   0  0  0  0  0  0
    2.9831   -2.0012    1.3751 O   0  0  0  0  0  0
    1.9747    0.0319    1.3597 N   0  0  0  0  0  0
    1.4593    0.0230   -0.0091 C   0  0  0  0  0  0
    4.1767   -1.5018    4.7997 H   0  0  0  0  0  0
    2.2073   -0.5376    4.0219 H   0  0  0  0  0  0
    3.6928    0.2363    3.4564 H   0  0  0  0  0  0
    1.7937    0.8705    1.8914 H   0  0  0  0  0  0
    1.8919   -0.7804   -0.6071 H   0  0  0  0  0  0
    1.8082    0.9378   -0.4888 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 37 38  1  0  0  0
 37 43  1  0  0  0
 37 44  1  0  0  0
 38 39  2  0  0  0
 38 40  1  0  0  0
 40 41  1  0  0  0
 40 45  1  0  0  0
 41 46  1  0  0  0
 41 47  1  0  0  0
M  END
> <s_m_entry_id>
7077

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34122.2519255148

> <r_psp_Prime_Solv_GB>
-5191.64160241011

> <r_psp_Prime_Coulomb>
-26469.5511697054

> <r_psp_Prime_vdW>
-4059.82265829488

> <r_psp_Prime_Covalent>
4416.63377796779

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2171.11173205927

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.506007025354

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.432847389487

> <r_psp_Prime_Bond_SGB>
49992.6824021512

> <r_psp_Prime_Angle_Covalent>
2225.45363229219

> <r_psp_Prime_Angle_SGB>
-21655.0480772032

> <r_psp_Prime_Torsion_Covalent>
1723.74729828611

> <r_psp_Prime_NB14_LJ>
4239.41591907426

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25622.504809915

> <r_psp_Prime_NB14_SGB>
-15640.6429943404

> <r_psp_Prime_NBShort_LJ>
-7884.50581551476

> <r_psp_Prime_NBShort_Lipo>
-2171.11173205927

> <r_psp_Prime_NBShort_Elec>
-53108.9418733244

> <r_psp_Prime_NBShort_SGB>
18033.7459427237

> <r_psp_Prime_NBLong_LJ>
-414.732761854383

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.88589370393

> <r_psp_Prime_NBLong_SGB>
-1166.38475175883

> <r_psp_Prime_Self_SGB>
-34755.9941239826

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
1

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW05IXUMoPU8pW0NIMl1bT0hdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
36.313977

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,7334276-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2254

> <i_i_glide_rotatable_bonds>
8

> <r_i_docking_score>
-7.83202096828675

> <r_i_glide_ligand_efficiency>
-0.326334207011948

> <r_i_glide_ligand_efficiency_sa>
-0.941310738682003

> <r_i_glide_ligand_efficiency_ln>
-1.87456200573522

> <r_i_glide_gscore>
-7.83202096828675

> <r_i_glide_evdw>
-45.2187538146973

> <r_i_glide_ecoul>
-1.59357047080994

> <r_i_glide_energy>
-46.8123242855072

> <r_i_glide_einternal>
4.8318076133728

> <r_i_glide_emodel>
-66.5641923326221

> <i_i_glide_confnum>
168

> <i_i_glide_posenum>
30

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
7334276

> <s_rge_R1_s_m_title>
7334276

> <s_rge_R1_s_m_entry_id>
17834

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.930

> <s_rge_R1_s_m_smiles>
[*]CNC(=O)CO

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
766

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
930

> <r_rge_R1_r_sd_MW>
89.0932

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
49.33

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-1.2982

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCC(=O)NC

> <i_rge_R1_i_sd_canvasUID>
871

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCC(=O)NC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
38cb59600da9a2d3b77f1145ea66405def2d37c4931ac62f0db5cfc5

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-45.0871366940701

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-7.86239899317297

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.06704181084388

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.408401942173441

> <r_psp_MMGBSA_dG_Bind_Lipo>
-19.5969722579757

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
29.0542474072727

> <r_psp_MMGBSA_dG_Bind_vdW>
-50.3406527187722

> <r_psp_Lig_Strain_Energy>
7.67891413558368

> <r_psp_Lig_Strain_Coulomb>
1.611620599007

> <r_psp_Lig_Strain_Covalent>
4.06724267895509

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.043758849944262

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.0747966829484596

> <r_psp_Lig_Strain_vdW>
1.88149532472892

> <r_psp_Ligand_Energy>
18.0862519130651

> <r_psp_Ligand_Coulomb>
-2.77295676924693

> <r_psp_Ligand_Covalent>
22.160210335532

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-0.990127463810676

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-14.1440694547884

> <r_psp_Ligand_vdW>
13.8331952653791

> <r_psp_Complex_Energy>
-34122.2519255148

> <r_psp_Complex_Coulomb>
-26469.5511697054

> <r_psp_Complex_Covalent>
4416.63377796779

> <r_psp_Complex_Hbond>
-550.506007025354

> <r_psp_Complex_Lipo>
-2171.11173205927

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5191.64160241011

> <r_psp_Complex_vdW>
-4059.82265829488

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-52.766050829603

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-9.47401959222043

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.408401942173214

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-19.6407311079147

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.9794507243259

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-52.2221480435055

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.87863069558625

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.81794604337938

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.7914207247816

> <r_i_glide_lipo>
-4.24058171001234

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.27720613979452

> <r_i_glide_erotb>
1.21253305542349

> <r_i_glide_esite>
-0.0267929125470206

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2018

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
1

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   329.398

> <r_qp_dipole>
     9.634

> <r_qp_SASA>
   643.134

> <r_qp_FOSA>
   328.085

> <r_qp_FISA>
   137.239

> <r_qp_PISA>
   177.810

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1104.173

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     6.700

> <r_qp_dip^2/V>
   0.0840607

> <r_qp_ACxDN^.5/SA>
   0.0208355

> <r_qp_glob>
   0.8033193

> <r_qp_QPpolrz>
    35.880

> <r_qp_QPlogPC16>
    11.581

> <r_qp_QPlogPoct>
    22.094

> <r_qp_QPlogPw>
    16.294

> <r_qp_QPlogPo/w>
     1.593

> <r_qp_QPlogS>
    -3.613

> <r_qp_CIQPlogS>
    -3.004

> <r_qp_QPlogHERG>
    -4.188

> <r_qp_QPPCaco>
   320.797

> <r_qp_QPlogBB>
    -1.216

> <r_qp_QPPMDCK>
   231.259

> <r_qp_QPlogKp>
    -2.846

> <r_qp_IP(eV)>
     8.601

> <r_qp_EA(eV)>
     0.580

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.381

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    81.131

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
    23.647

> <r_qp_PSA>
   111.138

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.114292574121558

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,7345228
                    3D
 Structure written by MMmdl.
 45 48  0  0  1  0            999 V2000
   -3.3289    1.7346    0.1568 C   0  0  0  0  0  0
   -2.1866    0.9301    0.0773 C   0  0  0  0  0  0
   -2.2492   -0.4924    0.0444 C   0  0  0  0  0  0
   -3.5156   -1.1035    0.1030 C   0  0  0  0  0  0
   -4.6554   -0.3059    0.1836 C   0  0  0  0  0  0
   -4.5603    1.0822    0.2092 C   0  0  0  0  0  0
   -0.8913   -0.9808   -0.0372 C   0  0  0  0  0  0
   -0.0501    0.1437   -0.0451 C   0  0  0  0  0  0
   -0.8545    1.2634    0.0112 N   0  0  0  0  0  0
    1.3875    0.2247   -0.2116 C   0  0  0  0  0  0
    1.9511    1.3460    0.2819 N   0  0  0  0  0  0
    2.0259   -0.6796   -0.7519 O   0  0  0  0  0  0
    3.3753    1.6827    0.2353 C   0  0  0  0  0  0
    3.9321    1.9867   -1.1817 C   0  0  0  0  0  0
    5.4199    2.3907   -1.1881 C   0  0  0  0  0  0
    5.7228    3.5186   -0.1886 C   0  0  0  0  0  0
    5.2664    3.1418    1.2299 C   0  0  0  0  0  0
    3.7756    2.7535    1.2793 C   0  0  0  0  0  0
   -3.2699    2.8129    0.1790 H   0  0  0  0  0  0
   -3.6132   -2.1789    0.0893 H   0  0  0  0  0  0
   -5.6289   -0.7721    0.2280 H   0  0  0  0  0  0
   -5.4650    1.6691    0.2728 H   0  0  0  0  0  0
   -0.4680    2.1959   -0.0090 H   0  0  0  0  0  0
    1.3438    2.0604    0.6553 H   0  0  0  0  0  0
    3.9081    0.7847    0.5594 H   0  0  0  0  0  0
    3.7962    1.1268   -1.8389 H   0  0  0  0  0  0
    3.3598    2.8084   -1.6154 H   0  0  0  0  0  0
    6.0302    1.5195   -0.9451 H   0  0  0  0  0  0
    5.7162    2.6957   -2.1925 H   0  0  0  0  0  0
    6.7910    3.7397   -0.1892 H   0  0  0  0  0  0
    5.2211    4.4346   -0.5050 H   0  0  0  0  0  0
    5.8689    2.3079    1.5937 H   0  0  0  0  0  0
    5.4552    3.9714    1.9126 H   0  0  0  0  0  0
    3.1910    3.6573    1.0988 H   0  0  0  0  0  0
    3.5265    2.4113    2.2850 H   0  0  0  0  0  0
   -1.4432   -5.4060   -1.8893 O   0  0  0  0  0  0
   -0.8982   -4.6451   -1.0927 C   0  0  0  0  0  0
   -1.1699   -3.2176   -0.9797 C   0  0  0  0  0  0
   -0.5238   -2.4002   -0.1021 C   0  0  0  0  0  0
    0.4635   -2.9842    0.7888 C   0  0  0  0  0  0
    0.7285   -4.2436    0.7327 N   0  0  0  0  0  0
    0.0535   -5.0341   -0.1926 N   0  0  0  0  0  0
    0.3175   -6.0087   -0.1820 H   0  0  0  0  0  0
   -1.9211   -2.8109   -1.6421 H   0  0  0  0  0  0
    0.9987   -2.3857    1.5204 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  2  0  0  0
 37 38  1  0  0  0
 37 42  1  0  0  0
 38 44  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 40 45  1  0  0  0
 40 41  2  0  0  0
 41 42  1  0  0  0
 42 43  1  0  0  0
M  END
> <s_m_entry_id>
7179

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34073.1761585223

> <r_psp_Prime_Solv_GB>
-5191.87850377638

> <r_psp_Prime_Coulomb>
-26444.2651186725

> <r_psp_Prime_vdW>
-4042.94832675544

> <r_psp_Prime_Covalent>
4424.4124196234

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2172.01820864676

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.225886306997

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
470.793951099862

> <r_psp_Prime_Bond_SGB>
49980.5602304183

> <r_psp_Prime_Angle_Covalent>
2224.11793311637

> <r_psp_Prime_Angle_SGB>
-21644.3839728673

> <r_psp_Prime_Torsion_Covalent>
1729.50053540716

> <r_psp_Prime_NB14_LJ>
4252.76970436535

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25612.4765345458

> <r_psp_Prime_NB14_SGB>
-15638.6505045331

> <r_psp_Prime_NBShort_LJ>
-7881.06321808146

> <r_psp_Prime_NBShort_Lipo>
-2172.01820864676

> <r_psp_Prime_NBShort_Elec>
-53076.4575676018

> <r_psp_Prime_NBShort_SGB>
18030.5807380526

> <r_psp_Prime_NBLong_LJ>
-414.654813039328

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.71591438344

> <r_psp_Prime_NBLong_SGB>
-1167.43590995045

> <r_psp_Prime_Self_SGB>
-34752.5490848964

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
103

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKFtjSF1jMz1PKVtjSF1uW25IXTMpYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0002

> <r_epik_Ionization_Penalty_Charging>
  0.0002

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.000189077297788049

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
59.3157

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,7345228-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
508

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.52910199307787

> <r_i_glide_ligand_efficiency>
-0.341164079723115

> <r_i_glide_ligand_efficiency_sa>
-0.997569819681105

> <r_i_glide_ligand_efficiency_ln>
-2.02165276892081

> <r_i_glide_gscore>
-8.52910199307787

> <r_i_glide_evdw>
-45.6681747436523

> <r_i_glide_ecoul>
-0.731199145317078

> <r_i_glide_energy>
-46.3993738889694

> <r_i_glide_einternal>
1.95656943321228

> <r_i_glide_emodel>
-66.8001815341545

> <i_i_glide_confnum>
47

> <i_i_glide_posenum>
116

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
7345228

> <s_rge_R1_s_m_title>
7345228

> <s_rge_R1_s_m_entry_id>
16339

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.211

> <s_rge_R1_s_m_smiles>
[*]c1cc(O)nnc1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
138

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
211

> <r_rge_R1_r_sd_MW>
96.0874

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
3

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
46.01

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.4864

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Oc1cccnn1

> <i_rge_R1_i_sd_canvasUID>
156

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Oc1cccnn1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
40bb13d518140061f36d12959e16adab23302a1831f99908861b0a86

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-41.4115787518167

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.46662011722583

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.7183142182821

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.128281223816089

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.2147642567998

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.3499776004846

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.6702049726518

> <r_psp_Lig_Strain_Energy>
4.53527487438754

> <r_psp_Lig_Strain_Coulomb>
-1.0841974347263

> <r_psp_Lig_Strain_Covalent>
1.71851508639456

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0132388652438011

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.427773623383501

> <r_psp_Lig_Strain_vdW>
3.48642246457955

> <r_psp_Ligand_Energy>
63.4864609633581

> <r_psp_Ligand_Coulomb>
20.11731538771

> <r_psp_Ligand_Covalent>
32.2875795837039

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.27881205248276

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-13.6767010142725

> <r_psp_Ligand_vdW>
26.0370790586995

> <r_psp_Complex_Energy>
-34073.1761585223

> <r_psp_Complex_Coulomb>
-26444.2651186725

> <r_psp_Complex_Covalent>
4424.4124196234

> <r_psp_Complex_Hbond>
-550.225886306997

> <r_psp_Complex_Lipo>
-2172.01820864676

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5191.87850377638

> <r_psp_Complex_vdW>
-4042.94832675544

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-45.9468536261556

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.38242268253816

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.128281223815861

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.2015253915511

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
27.922203977103

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.1566274372362

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.65646315007267

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.484694725109

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.81578516905281

> <r_i_glide_lipo>
-4.56156471748284

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.24204426889519

> <r_i_glide_erotb>
0.66759560228034

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1027

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   336.393

> <r_qp_dipole>
    11.253

> <r_qp_SASA>
   627.113

> <r_qp_FOSA>
   237.431

> <r_qp_FISA>
   173.022

> <r_qp_PISA>
   216.660

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1084.267

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.1167939

> <r_qp_ACxDN^.5/SA>
   0.0138097

> <r_qp_glob>
   0.8139109

> <r_qp_QPpolrz>
    38.023

> <r_qp_QPlogPC16>
    11.686

> <r_qp_QPlogPoct>
    21.332

> <r_qp_QPlogPw>
    12.757

> <r_qp_QPlogPo/w>
     2.703

> <r_qp_QPlogS>
    -5.333

> <r_qp_CIQPlogS>
    -4.781

> <r_qp_QPlogHERG>
    -5.576

> <r_qp_QPPCaco>
   226.535

> <r_qp_QPlogBB>
    -1.298

> <r_qp_QPPMDCK>
    99.387

> <r_qp_QPlogKp>
    -3.753

> <r_qp_IP(eV)>
     8.713

> <r_qp_EA(eV)>
     0.956

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.388

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    84.924

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   107.142

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000275929346203763

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,7347467
                    3D
 Structure written by MMmdl.
 51 54  0  0  1  0            999 V2000
   -3.4165    1.6457   -0.0078 C   0  0  0  0  0  0
   -2.3123    0.7865   -0.0076 C   0  0  0  0  0  0
   -0.9653    1.2564   -0.0128 C   0  0  0  0  0  0
   -0.7572    2.6507   -0.0200 C   0  0  0  0  0  0
   -1.8547    3.5092   -0.0199 C   0  0  0  0  0  0
   -3.1543    3.0144   -0.0138 C   0  0  0  0  0  0
   -0.1114    0.0849   -0.0089 C   0  0  0  0  0  0
   -0.9476   -1.0378   -0.0045 C   0  0  0  0  0  0
   -2.2510   -0.5862   -0.0030 N   0  0  0  0  0  0
   -0.5845   -2.4458   -0.0000 C   0  0  0  0  0  0
   -1.6229   -3.3072   -0.0001 N   0  0  0  0  0  0
    0.5948   -2.8031    0.0026 O   0  0  0  0  0  0
   -1.5396   -4.7699    0.0006 C   0  0  0  0  0  0
   -2.1369   -5.4016    1.2825 C   0  0  0  0  0  0
   -2.1458   -6.9431    1.2685 C   0  0  0  0  0  0
   -2.8025   -7.5093   -0.0008 C   0  0  0  0  0  0
   -2.1427   -6.9434   -1.2686 C   0  0  0  0  0  0
   -2.1336   -5.4019   -1.2828 C   0  0  0  0  0  0
   -4.4307    1.2742   -0.0037 H   0  0  0  0  0  0
    0.2350    3.0726   -0.0260 H   0  0  0  0  0  0
   -1.6940    4.5775   -0.0249 H   0  0  0  0  0  0
   -3.9812    3.7095   -0.0140 H   0  0  0  0  0  0
   -3.0346   -1.2223    0.0013 H   0  0  0  0  0  0
   -2.5568   -2.9253   -0.0004 H   0  0  0  0  0  0
   -0.4882   -5.0687    0.0021 H   0  0  0  0  0  0
   -1.5877   -5.0547    2.1594 H   0  0  0  0  0  0
   -3.1665   -5.0598    1.4021 H   0  0  0  0  0  0
   -1.1207   -7.3101    1.3395 H   0  0  0  0  0  0
   -2.6632   -7.3183    2.1523 H   0  0  0  0  0  0
   -2.7354   -8.5980   -0.0007 H   0  0  0  0  0  0
   -3.8666   -7.2679   -0.0022 H   0  0  0  0  0  0
   -1.1174   -7.3106   -1.3373 H   0  0  0  0  0  0
   -2.6581   -7.3186   -2.1537 H   0  0  0  0  0  0
   -3.1629   -5.0602   -1.4049 H   0  0  0  0  0  0
   -1.5823   -5.0551   -2.1583 H   0  0  0  0  0  0
    1.2664    0.1021   -0.0093 N   0  0  0  0  0  0
    2.1619    1.2466    0.0025 C   0  0  0  0  0  0
    3.6480    0.8300    0.0457 C   0  0  0  0  0  0
    4.6084    2.0166    0.2364 C   0  0  0  0  0  0
    4.6477    1.7234    1.7416 C   0  0  0  0  0  0
    4.1132    0.3213    1.4231 C   0  0  0  0  0  0
    1.7703   -0.7737   -0.0186 H   0  0  0  0  0  0
    1.9846    1.8373   -0.8969 H   0  0  0  0  0  0
    1.9237    1.8715    0.8641 H   0  0  0  0  0  0
    3.8779    0.1759   -0.7971 H   0  0  0  0  0  0
    5.5649    1.8615   -0.2660 H   0  0  0  0  0  0
    4.2304    2.9890   -0.0822 H   0  0  0  0  0  0
    5.6368    1.7548    2.1999 H   0  0  0  0  0  0
    3.9506    2.3319    2.3202 H   0  0  0  0  0  0
    3.3323   -0.0826    2.0691 H   0  0  0  0  0  0
    4.8919   -0.4396    1.3439 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 37 38  1  0  0  0
 37 43  1  0  0  0
 37 44  1  0  0  0
 38 41  1  0  0  0
 38 39  1  0  0  0
 38 45  1  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
M  END
> <s_m_entry_id>
7884

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34099.8806696129

> <r_psp_Prime_Solv_GB>
-5185.19773177691

> <r_psp_Prime_Coulomb>
-26458.5889191932

> <r_psp_Prime_vdW>
-4057.30412335997

> <r_psp_Prime_Covalent>
4425.03190003048

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.41344689642

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.155814429261

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.99871467366

> <r_psp_Prime_Bond_SGB>
49971.3617621939

> <r_psp_Prime_Angle_Covalent>
2226.4827011121

> <r_psp_Prime_Angle_SGB>
-21647.0345860332

> <r_psp_Prime_Torsion_Covalent>
1731.55048424473

> <r_psp_Prime_NB14_LJ>
4238.99255312504

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25567.8141865327

> <r_psp_Prime_NB14_SGB>
-15627.9130010125

> <r_psp_Prime_NBShort_LJ>
-7881.71614315096

> <r_psp_Prime_NBShort_Lipo>
-2177.41344689642

> <r_psp_Prime_NBShort_Elec>
-53044.4894173931

> <r_psp_Prime_NBShort_SGB>
18023.9784907622

> <r_psp_Prime_NBLong_LJ>
-414.580533334057

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.08631166715

> <r_psp_Prime_NBLong_SGB>
-1161.93658907468

> <r_psp_Prime_Self_SGB>
-34743.6538086127

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
808

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIMl0xW0NIMl1bQ0gyXVtDSF0xW0NIMl1bTkhdYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
47.348298

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,7347467-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1526

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.04683280163856

> <r_i_glide_ligand_efficiency>
-0.335284700068273

> <r_i_glide_ligand_efficiency_sa>
-0.967128428183703

> <r_i_glide_ligand_efficiency_ln>
-1.92597633452904

> <r_i_glide_gscore>
-8.04683280163856

> <r_i_glide_evdw>
-39.7075080871582

> <r_i_glide_ecoul>
-1.02745044231415

> <r_i_glide_energy>
-40.7349585294724

> <r_i_glide_einternal>
2.57028484344482

> <r_i_glide_emodel>
-58.8846933561336

> <i_i_glide_confnum>
245

> <i_i_glide_posenum>
20

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
7347467

> <s_rge_R1_s_m_title>
7347467

> <s_rge_R1_s_m_entry_id>
17249

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.649

> <s_rge_R1_s_m_smiles>
[*]NCC1CCC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
521

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
649

> <r_rge_R1_r_sd_MW>
85.1475

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.02

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.6288

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NCC1CCC1

> <i_rge_R1_i_sd_canvasUID>
590

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NCC1CCC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
b4363c1d441967ba9356843bc967fce4d9d03e38a5b3507a58e905d0

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-45.2444834196358

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.16009584200219

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.74124739666877

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.058209346080389

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.4019823573626

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
29.5035587197226

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.8690019904934

> <r_psp_Lig_Strain_Energy>
3.81788542830921

> <r_psp_Lig_Strain_Coulomb>
0.125667919557955

> <r_psp_Lig_Strain_Covalent>
1.74144826477973

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0494669588171046

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.319058474075177

> <r_psp_Lig_Strain_vdW>
1.68117772871348

> <r_psp_Ligand_Energy>
40.614854540572

> <r_psp_Ligand_Coulomb>
4.48699059178244

> <r_psp_Ligand_Covalent>
32.8841268124065

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.48683220158137

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-8.14951013404473

> <r_psp_Ligand_vdW>
12.8800794720091

> <r_psp_Complex_Energy>
-34099.8806696129

> <r_psp_Complex_Coulomb>
-26458.5889191932

> <r_psp_Complex_Covalent>
4425.03190003048

> <r_psp_Complex_Hbond>
-550.155814429261

> <r_psp_Complex_Lipo>
-2177.41344689642

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5185.19773177691

> <r_psp_Complex_vdW>
-4057.30412335997

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.0623688478954

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.28576376159981

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0582093460801616

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.3525153985406

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
29.1845002456485

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.5501797192114

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.88518680915149

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.82778021372724

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.8290810163803

> <r_i_glide_lipo>
-5.04651190404036

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.92249787426482

> <r_i_glide_erotb>
1.06166994737165

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1798

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   325.453

> <r_qp_dipole>
     3.326

> <r_qp_SASA>
   672.065

> <r_qp_FOSA>
   440.241

> <r_qp_FISA>
    59.476

> <r_qp_PISA>
   172.349

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1158.934

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0095462

> <r_qp_ACxDN^.5/SA>
   0.0052607

> <r_qp_glob>
   0.7939488

> <r_qp_QPpolrz>
    38.662

> <r_qp_QPlogPC16>
    11.087

> <r_qp_QPlogPoct>
    16.484

> <r_qp_QPlogPw>
     7.202

> <r_qp_QPlogPo/w>
     4.535

> <r_qp_QPlogS>
    -5.333

> <r_qp_CIQPlogS>
    -3.882

> <r_qp_QPlogHERG>
    -6.414

> <r_qp_QPPCaco>
   674.208

> <r_qp_QPlogBB>
     0.032

> <r_qp_QPPMDCK>
   357.418

> <r_qp_QPlogKp>
    -3.591

> <r_qp_IP(eV)>
     7.315

> <r_qp_EA(eV)>
     0.161

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.960

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    60.053

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.000387647879204397

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,7419875
                    3D
 Structure written by MMmdl.
 57 59  0  0  1  0            999 V2000
    6.9337   -1.4516   -1.5508 C   0  0  0  0  0  0
    5.8348   -1.4230   -0.6849 C   0  0  0  0  0  0
    4.4902   -1.4448   -1.1510 C   0  0  0  0  0  0
    4.2651   -1.4943   -2.5379 C   0  0  0  0  0  0
    5.3566   -1.5252   -3.4041 C   0  0  0  0  0  0
    6.6607   -1.5048   -2.9176 C   0  0  0  0  0  0
    3.6246   -1.4065    0.0002 C   0  0  0  0  0  0
    4.4580   -1.3694    1.1254 C   0  0  0  0  0  0
    5.7663   -1.3657    0.6863 N   0  0  0  0  0  0
    4.0876   -1.2566    2.5226 C   0  0  0  0  0  0
    5.0691   -1.5563    3.3988 N   0  0  0  0  0  0
    2.9589   -0.8940    2.8582 O   0  0  0  0  0  0
    4.9513   -1.5269    4.8593 C   0  0  0  0  0  0
    4.6023   -0.1523    5.4940 C   0  0  0  0  0  0
    4.5424   -0.1837    7.0340 C   0  0  0  0  0  0
    3.6477   -1.3185    7.5590 C   0  0  0  0  0  0
    4.0994   -2.6827    7.0128 C   0  0  0  0  0  0
    4.1583   -2.7094    5.4727 C   0  0  0  0  0  0
    7.9505   -1.4341   -1.1871 H   0  0  0  0  0  0
    3.2606   -1.5103   -2.9343 H   0  0  0  0  0  0
    5.1885   -1.5657   -4.4705 H   0  0  0  0  0  0
    7.4828   -1.5299   -3.6181 H   0  0  0  0  0  0
    6.5440   -1.3201    1.3288 H   0  0  0  0  0  0
    5.8165   -2.1359    3.0459 H   0  0  0  0  0  0
    5.9804   -1.6948    5.1818 H   0  0  0  0  0  0
    5.3211    0.6039    5.1753 H   0  0  0  0  0  0
    3.6239    0.1739    5.1404 H   0  0  0  0  0  0
    5.5506   -0.3052    7.4327 H   0  0  0  0  0  0
    4.1826    0.7751    7.4093 H   0  0  0  0  0  0
    3.6653   -1.3312    8.6496 H   0  0  0  0  0  0
    2.6114   -1.1325    7.2725 H   0  0  0  0  0  0
    5.0848   -2.9222    7.4152 H   0  0  0  0  0  0
    3.4290   -3.4654    7.3702 H   0  0  0  0  0  0
    3.1331   -2.6783    5.1006 H   0  0  0  0  0  0
    4.5840   -3.6590    5.1454 H   0  0  0  0  0  0
   -0.1735    2.4137   -1.1928 C   0  0  0  0  0  0
   -0.6916    1.4502   -0.0996 C   0  0  0  0  0  0
   -2.2274    1.3038   -0.1949 C   0  0  0  0  0  0
   -0.3862    2.0907    1.2682 N   0  3  0  0  0  0
   -0.0103    0.0507   -0.1596 C   0  0  0  0  0  0
    1.5368    0.0233   -0.1318 C   0  0  0  0  0  0
    2.1063   -1.4043   -0.0604 C   0  0  0  0  0  0
   -0.3306    1.9931   -2.1868 H   0  0  0  0  0  0
    0.8940    2.6203   -1.0994 H   0  0  0  0  0  0
   -0.6898    3.3754   -1.1698 H   0  0  0  0  0  0
   -2.5169    0.8633   -1.1501 H   0  0  0  0  0  0
   -2.7417    2.2642   -0.1217 H   0  0  0  0  0  0
   -2.6294    0.6551    0.5859 H   0  0  0  0  0  0
   -0.7283    1.4991    2.0119 H   0  0  0  0  0  0
   -0.3846   -0.5692    0.6585 H   0  0  0  0  0  0
   -0.3378   -0.4573   -1.0687 H   0  0  0  0  0  0
    1.9296    0.5174   -1.0214 H   0  0  0  0  0  0
    1.9053    0.5920    0.7225 H   0  0  0  0  0  0
    1.7593   -1.9807   -0.9191 H   0  0  0  0  0  0
    1.6886   -1.9169    0.8067 H   0  0  0  0  0  0
   -0.8315    2.9944    1.3387 H   0  0  0  0  0  0
    0.6107    2.2075    1.3807 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 38 46  1  0  0  0
 38 47  1  0  0  0
 38 48  1  0  0  0
 39 49  1  0  0  0
 39 56  1  0  0  0
 39 57  1  0  0  0
 40 41  1  0  0  0
 40 50  1  0  0  0
 40 51  1  0  0  0
 41 42  1  0  0  0
 41 52  1  0  0  0
 41 53  1  0  0  0
 42 54  1  0  0  0
 42 55  1  0  0  0
M  CHG  1  39   1
M  END
> <s_m_entry_id>
7664

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34126.5209820374

> <r_psp_Prime_Solv_GB>
-5289.11098375357

> <r_psp_Prime_Coulomb>
-26395.6048930437

> <r_psp_Prime_vdW>
-4041.36514911866

> <r_psp_Prime_Covalent>
4425.19581501257

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.78510761271

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.59812953369

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.208845598627

> <r_psp_Prime_Bond_SGB>
49965.4338982249

> <r_psp_Prime_Angle_Covalent>
2225.61890428548

> <r_psp_Prime_Angle_SGB>
-21655.9110217259

> <r_psp_Prime_Torsion_Covalent>
1732.36806512846

> <r_psp_Prime_NB14_LJ>
4243.58090118573

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25539.0894086752

> <r_psp_Prime_NB14_SGB>
-15611.7225619142

> <r_psp_Prime_NBShort_LJ>
-7870.03876351741

> <r_psp_Prime_NBShort_Lipo>
-2178.78510761271

> <r_psp_Prime_NBShort_Elec>
-53013.4472358168

> <r_psp_Prime_NBShort_SGB>
17979.2122279337

> <r_psp_Prime_NBLong_LJ>
-414.907286786985

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1078.75293409787

> <r_psp_Prime_NBLong_SGB>
-1230.02579287074

> <r_psp_Prime_Self_SGB>
-34736.0977334013

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
588

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NIMl1bQ0gyXUMoW0NIM10pKFtDSDNdKVtOSDJdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0004

> <r_epik_Ionization_Penalty_Charging>
  0.0004

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.000426999687476312

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.777622

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,7419875-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1906

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.8354481892481

> <r_i_glide_ligand_efficiency>
-0.313417927569924

> <r_i_glide_ligand_efficiency_sa>
-0.916439578705071

> <r_i_glide_ligand_efficiency_ln>
-1.85723603028607

> <r_i_glide_gscore>
-7.8354481892481

> <r_i_glide_evdw>
-34.5395584106445

> <r_i_glide_ecoul>
-3.58073759078979

> <r_i_glide_energy>
-38.1202960014343

> <r_i_glide_einternal>
5.08038949966431

> <r_i_glide_emodel>
-42.2172440814117

> <i_i_glide_confnum>
130

> <i_i_glide_posenum>
364

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
7419875

> <s_rge_R1_s_m_title>
7419875

> <s_rge_R1_s_m_entry_id>
17574

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.822

> <s_rge_R1_s_m_smiles>
[*]CCCC(C)(C)N

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
677

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
822

> <r_rge_R1_r_sd_MW>
101.19

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.02

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.2636

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(C)(N)CCC

> <i_rge_R1_i_sd_canvasUID>
763

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(C)(N)CCC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
b88de03928443de6ac2bac18c82c1a32dbb166428f20eb1acf9bcfe0

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-38.77522050267

> <r_psp_MMGBSA_dG_Bind_Coulomb>
71.1037784482105

> <r_psp_MMGBSA_dG_Bind_Covalent>
10.6837959867526

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.500524450509488

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.6009946400013

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-61.5431347333115

> <r_psp_MMGBSA_dG_Bind_vdW>
-31.918141113721

> <r_psp_Lig_Strain_Energy>
14.9087907922062

> <r_psp_Lig_Strain_Coulomb>
-1.39885976918201

> <r_psp_Lig_Strain_Covalent>
10.6839968548655

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0140468775744167

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
1.47866524055854

> <r_psp_Lig_Strain_vdW>
4.15903534353862

> <r_psp_Ligand_Energy>
7.50527919911207

> <r_psp_Ligand_Coulomb>
-7.79285754894764

> <r_psp_Ligand_Covalent>
24.1054932044081

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.65948063523112

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-21.0160686576646

> <r_psp_Ligand_vdW>
13.8681928365473

> <r_psp_Complex_Energy>
-34126.5209820374

> <r_psp_Complex_Coulomb>
-26395.6048930437

> <r_psp_Complex_Covalent>
4425.19581501257

> <r_psp_Complex_Hbond>
-550.59812953369

> <r_psp_Complex_Lipo>
-2178.78510761271

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5289.11098375357

> <r_psp_Complex_vdW>
-4041.36514911866

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-53.6840112948266

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
72.5026382173528

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.500524450509261

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.5869477624219

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-63.0217999738679

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-36.0771764572642

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.5510088201068

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.3265132301602

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.19088925872364

> <r_i_glide_lipo>
-4.57775543469132

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.963549741153

> <r_i_glide_erotb>
0.969945545746918

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2013

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   341.495

> <r_qp_dipole>
     5.868

> <r_qp_SASA>
   693.445

> <r_qp_FOSA>
   437.124

> <r_qp_FISA>
    81.916

> <r_qp_PISA>
   174.405

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1225.062

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0281052

> <r_qp_ACxDN^.5/SA>
   0.0100945

> <r_qp_glob>
   0.7984693

> <r_qp_QPpolrz>
    40.044

> <r_qp_QPlogPC16>
    12.348

> <r_qp_QPlogPoct>
    20.754

> <r_qp_QPlogPw>
    10.893

> <r_qp_QPlogPo/w>
     3.941

> <r_qp_QPlogS>
    -4.569

> <r_qp_CIQPlogS>
    -3.843

> <r_qp_QPlogHERG>
    -6.351

> <r_qp_QPPCaco>
   413.037

> <r_qp_QPlogBB>
    -0.316

> <r_qp_QPPMDCK>
   210.455

> <r_qp_QPlogKp>
    -3.805

> <r_qp_IP(eV)>
     8.380

> <r_qp_EA(eV)>
     0.406

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.639

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    96.844

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    71.186

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00144237283408625

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,7476628
                    3D
 Structure written by MMmdl.
 52 55  0  0  1  0            999 V2000
   -3.4234   -1.4624   -0.0373 C   0  0  0  0  0  0
   -2.2717   -0.6678   -0.0385 C   0  0  0  0  0  0
   -0.9597   -1.2186   -0.0010 C   0  0  0  0  0  0
   -0.8247   -2.6180    0.0391 C   0  0  0  0  0  0
   -1.9691   -3.4132    0.0401 C   0  0  0  0  0  0
   -3.2389   -2.8442    0.0027 C   0  0  0  0  0  0
   -0.0239   -0.1199   -0.0128 C   0  0  0  0  0  0
   -0.7896    1.0591   -0.0532 C   0  0  0  0  0  0
   -2.1184    0.6976   -0.0708 N   0  0  0  0  0  0
   -0.3965    2.4570   -0.0684 C   0  0  0  0  0  0
    0.9315    2.6733   -0.0398 N   0  0  0  0  0  0
   -1.2358    3.3599   -0.0967 O   0  0  0  0  0  0
    1.6126    3.9676   -0.0244 C   0  0  0  0  0  0
    2.4459    4.1805    1.2637 C   0  0  0  0  0  0
    3.2522    5.4942    1.2700 C   0  0  0  0  0  0
    4.1141    5.6511    0.0071 C   0  0  0  0  0  0
    3.2627    5.5257   -1.2668 C   0  0  0  0  0  0
    2.4555    4.2130   -1.3005 C   0  0  0  0  0  0
   -4.4146   -1.0340   -0.0649 H   0  0  0  0  0  0
    0.1520   -3.0777    0.0696 H   0  0  0  0  0  0
   -1.8690   -4.4883    0.0705 H   0  0  0  0  0  0
   -4.1045   -3.4906    0.0052 H   0  0  0  0  0  0
   -2.8543    1.3888   -0.0995 H   0  0  0  0  0  0
    1.5344    1.8629   -0.0325 H   0  0  0  0  0  0
    0.8653    4.7650   -0.0162 H   0  0  0  0  0  0
    1.7934    4.1550    2.1378 H   0  0  0  0  0  0
    3.1491    3.3528    1.3741 H   0  0  0  0  0  0
    2.5656    6.3386    1.3470 H   0  0  0  0  0  0
    3.8841    5.5363    2.1580 H   0  0  0  0  0  0
    4.6237    6.6152    0.0215 H   0  0  0  0  0  0
    4.8973    4.8912    0.0011 H   0  0  0  0  0  0
    2.5775    6.3727   -1.3287 H   0  0  0  0  0  0
    3.9025    5.5898   -2.1480 H   0  0  0  0  0  0
    3.1591    3.3882   -1.4269 H   0  0  0  0  0  0
    1.8098    4.2114   -2.1799 H   0  0  0  0  0  0
    1.5359    0.0670    2.5387 C   0  0  0  0  0  0
    2.0201   -0.6512    1.2602 C   0  0  2  0  0  0
    3.5660   -0.5433    1.1603 C   0  0  0  0  0  0
    4.0651   -1.1052   -0.0443 O   0  0  0  0  0  0
    3.5068   -0.4910   -1.1920 C   0  0  0  0  0  0
    1.9893   -0.7339   -1.1953 C   0  0  0  0  0  0
    1.3382   -0.2269    0.0188 N   0  0  0  0  0  0
    2.0284   -0.3323    3.4260 H   0  0  0  0  0  0
    0.4624   -0.0533    2.6878 H   0  0  0  0  0  0
    1.7458    1.1366    2.4973 H   0  0  0  0  0  0
    1.7845   -1.7072    1.4031 H   0  0  0  0  0  0
    3.8951    0.4942    1.2502 H   0  0  0  0  0  0
    4.0270   -1.0830    1.9882 H   0  0  0  0  0  0
    3.7391    0.5759   -1.2186 H   0  0  0  0  0  0
    3.9583   -0.9329   -2.0802 H   0  0  0  0  0  0
    1.5640   -0.2267   -2.0630 H   0  0  0  0  0  0
    1.7717   -1.7963   -1.3154 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 37 46  1  0  0  0
 38 39  1  0  0  0
 38 47  1  0  0  0
 38 48  1  0  0  0
 39 40  1  0  0  0
 40 41  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
 41 42  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
M  END
> <s_m_entry_id>
7297

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34104.1417947875

> <r_psp_Prime_Solv_GB>
-5190.50126906946

> <r_psp_Prime_Coulomb>
-26462.1308880295

> <r_psp_Prime_vdW>
-4044.39985743178

> <r_psp_Prime_Covalent>
4416.63942383509

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.39226349786

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.104406606436

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
469.105925023368

> <r_psp_Prime_Bond_SGB>
49973.7050610699

> <r_psp_Prime_Angle_Covalent>
2225.79813401728

> <r_psp_Prime_Angle_SGB>
-21649.9844867566

> <r_psp_Prime_Torsion_Covalent>
1721.73536479444

> <r_psp_Prime_NB14_LJ>
4245.73801513708

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25561.6185350757

> <r_psp_Prime_NB14_SGB>
-15626.9770237294

> <r_psp_Prime_NBShort_LJ>
-7875.46747878602

> <r_psp_Prime_NBShort_Lipo>
-2177.39226349786

> <r_psp_Prime_NBShort_Elec>
-53041.3905123186

> <r_psp_Prime_NBShort_SGB>
18023.2467340826

> <r_psp_Prime_NBLong_LJ>
-414.670393782847

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.6410892134

> <r_psp_Prime_NBLong_SGB>
-1165.80548864746

> <r_psp_Prime_Self_SGB>
-34744.6860650885

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
221

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11bQ0BASF0xW0NIMl1PW0NIMl1bQ0gyXU4xYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
28.165264

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,7476628-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
512

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.82660681230027

> <r_i_glide_ligand_efficiency>
-0.353064272492011

> <r_i_glide_ligand_efficiency_sa>
-1.03236619438817

> <r_i_glide_ligand_efficiency_ln>
-2.09217032657652

> <r_i_glide_gscore>
-8.82660681230027

> <r_i_glide_evdw>
-38.6929550170898

> <r_i_glide_ecoul>
-0.864478051662445

> <r_i_glide_energy>
-39.5574330687523

> <r_i_glide_einternal>
2.62754774093628

> <r_i_glide_emodel>
-54.293909641868

> <i_i_glide_confnum>
72

> <i_i_glide_posenum>
292

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
7476628

> <s_rge_R1_s_m_title>
7476628

> <s_rge_R1_s_m_entry_id>
16342

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.212

> <s_rge_R1_s_m_smiles>
[*]N1CCOC[C@@H]1C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
139

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
212

> <r_rge_R1_r_sd_MW>
101.1469

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
21.26

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.1506

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
C[C@H]1COCCN1

> <i_rge_R1_i_sd_canvasUID>
157

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
C[C@H]1COCCN1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
7dd1166ae84b08cf6abf929a953916be95ea09e0d064bb2288c22560

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-31.3858163688783

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.65921728978719

> <r_psp_MMGBSA_dG_Bind_Covalent>
7.59502298088864

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00680152325492145

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.835872625521

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
25.7632368191616

> <r_psp_MMGBSA_dG_Bind_vdW>
-35.2421847302721

> <r_psp_Lig_Strain_Energy>
15.4175616980155

> <r_psp_Lig_Strain_Coulomb>
0.726346070628605

> <r_psp_Lig_Strain_Covalent>
7.595223849002

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.106256949774472

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.0202176855699463

> <r_psp_Lig_Strain_vdW>
6.96951714304045

> <r_psp_Ligand_Energy>
22.495062315128

> <r_psp_Ligand_Coulomb>
1.44414320325745

> <r_psp_Ligand_Covalent>
18.6378750327889

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.03175853486333

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.71272552603224

> <r_psp_Ligand_vdW>
14.1575281399772

> <r_psp_Complex_Energy>
-34104.1417947875

> <r_psp_Complex_Coulomb>
-26462.1308880295

> <r_psp_Complex_Covalent>
4416.63942383509

> <r_psp_Complex_Hbond>
-550.104406606436

> <r_psp_Complex_Lipo>
-2177.39226349786

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.50126906946

> <r_psp_Complex_vdW>
-4044.39985743178

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-46.8033780668411

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.3855633604544

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00680152325469408

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.9421295752904

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
25.7430191335934

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-42.211701873317

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.25543265475513

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.8831489821327

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-7.43937903644244

> <r_i_glide_lipo>
-5.15505087684979

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.25740145645826

> <r_i_glide_erotb>
0.650164979611641

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
523

> <s_rge_R1_s_st_Chirality_1>
2_S_7_3_1_11

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   341.452

> <r_qp_dipole>
     1.960

> <r_qp_SASA>
   584.759

> <r_qp_FOSA>
   365.178

> <r_qp_FISA>
    60.558

> <r_qp_PISA>
   159.023

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1094.019

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.200

> <r_qp_dip^2/V>
   0.0035124

> <r_qp_ACxDN^.5/SA>
   0.0125760

> <r_qp_glob>
   0.8780882

> <r_qp_QPpolrz>
    37.863

> <r_qp_QPlogPC16>
    10.472

> <r_qp_QPlogPoct>
    17.957

> <r_qp_QPlogPw>
    10.230

> <r_qp_QPlogPo/w>
     3.098

> <r_qp_QPlogS>
    -3.484

> <r_qp_CIQPlogS>
    -3.591

> <r_qp_QPlogHERG>
    -4.989

> <r_qp_QPPCaco>
   658.461

> <r_qp_QPlogBB>
     0.318

> <r_qp_QPPMDCK>
   348.403

> <r_qp_QPlogKp>
    -3.946

> <r_qp_IP(eV)>
     8.462

> <r_qp_EA(eV)>
     0.534

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.494

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    95.533

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    59.841

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0126736962470025

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,7476628
                    3D
 Structure written by MMmdl.
 52 55  0  0  1  0            999 V2000
   -3.4234   -1.4624    0.0373 C   0  0  0  0  0  0
   -2.2717   -0.6678    0.0385 C   0  0  0  0  0  0
   -0.9597   -1.2186    0.0010 C   0  0  0  0  0  0
   -0.8247   -2.6180   -0.0391 C   0  0  0  0  0  0
   -1.9691   -3.4132   -0.0401 C   0  0  0  0  0  0
   -3.2389   -2.8443   -0.0027 C   0  0  0  0  0  0
   -0.0239   -0.1199    0.0128 C   0  0  0  0  0  0
   -0.7896    1.0591    0.0532 C   0  0  0  0  0  0
   -2.1184    0.6976    0.0708 N   0  0  0  0  0  0
   -0.3965    2.4570    0.0684 C   0  0  0  0  0  0
    0.9315    2.6733    0.0398 N   0  0  0  0  0  0
   -1.2358    3.3599    0.0967 O   0  0  0  0  0  0
    1.6126    3.9676    0.0244 C   0  0  0  0  0  0
    2.4555    4.2130    1.3005 C   0  0  0  0  0  0
    3.2627    5.5257    1.2668 C   0  0  0  0  0  0
    4.1141    5.6511   -0.0072 C   0  0  0  0  0  0
    3.2522    5.4942   -1.2700 C   0  0  0  0  0  0
    2.4459    4.1805   -1.2637 C   0  0  0  0  0  0
   -4.4146   -1.0340    0.0649 H   0  0  0  0  0  0
    0.1520   -3.0777   -0.0696 H   0  0  0  0  0  0
   -1.8690   -4.4883   -0.0705 H   0  0  0  0  0  0
   -4.1045   -3.4906   -0.0052 H   0  0  0  0  0  0
   -2.8543    1.3888    0.0995 H   0  0  0  0  0  0
    1.5344    1.8629    0.0325 H   0  0  0  0  0  0
    0.8653    4.7650    0.0162 H   0  0  0  0  0  0
    1.8098    4.2114    2.1799 H   0  0  0  0  0  0
    3.1591    3.3882    1.4268 H   0  0  0  0  0  0
    2.5775    6.3727    1.3287 H   0  0  0  0  0  0
    3.9025    5.5898    2.1480 H   0  0  0  0  0  0
    4.6237    6.6153   -0.0215 H   0  0  0  0  0  0
    4.8973    4.8912   -0.0011 H   0  0  0  0  0  0
    2.5656    6.3386   -1.3470 H   0  0  0  0  0  0
    3.8841    5.5363   -2.1580 H   0  0  0  0  0  0
    3.1491    3.3528   -1.3741 H   0  0  0  0  0  0
    1.7934    4.1550   -2.1378 H   0  0  0  0  0  0
    1.5359    0.0670   -2.5387 C   0  0  0  0  0  0
    2.0201   -0.6512   -1.2602 C   0  0  1  0  0  0
    3.5660   -0.5433   -1.1603 C   0  0  0  0  0  0
    4.0651   -1.1052    0.0443 O   0  0  0  0  0  0
    3.5068   -0.4910    1.1920 C   0  0  0  0  0  0
    1.9893   -0.7339    1.1953 C   0  0  0  0  0  0
    1.3382   -0.2269   -0.0188 N   0  0  0  0  0  0
    2.0283   -0.3323   -3.4260 H   0  0  0  0  0  0
    1.7458    1.1366   -2.4973 H   0  0  0  0  0  0
    0.4624   -0.0533   -2.6878 H   0  0  0  0  0  0
    1.7845   -1.7072   -1.4031 H   0  0  0  0  0  0
    4.0270   -1.0830   -1.9882 H   0  0  0  0  0  0
    3.8951    0.4942   -1.2502 H   0  0  0  0  0  0
    3.9583   -0.9329    2.0802 H   0  0  0  0  0  0
    3.7391    0.5759    1.2186 H   0  0  0  0  0  0
    1.7717   -1.7963    1.3154 H   0  0  0  0  0  0
    1.5640   -0.2267    2.0630 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 37 46  1  0  0  0
 38 39  1  0  0  0
 38 47  1  0  0  0
 38 48  1  0  0  0
 39 40  1  0  0  0
 40 41  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
 41 42  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
M  END
> <s_m_entry_id>
7296

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34112.4143268492

> <r_psp_Prime_Solv_GB>
-5192.01556180712

> <r_psp_Prime_Coulomb>
-26462.0987240303

> <r_psp_Prime_vdW>
-4048.25344056417

> <r_psp_Prime_Covalent>
4413.59376447112

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.26954646906

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.118284462124

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.926631282563

> <r_psp_Prime_Bond_SGB>
49967.6242523188

> <r_psp_Prime_Angle_Covalent>
2224.66203814957

> <r_psp_Prime_Angle_SGB>
-21649.3342590675

> <r_psp_Prime_Torsion_Covalent>
1721.00509503899

> <r_psp_Prime_NB14_LJ>
4244.81244366437

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25565.4227604792

> <r_psp_Prime_NB14_SGB>
-15621.8534193199

> <r_psp_Prime_NBShort_LJ>
-7878.47182335632

> <r_psp_Prime_NBShort_Lipo>
-2177.26954646906

> <r_psp_Prime_NBShort_Elec>
-53045.4848244866

> <r_psp_Prime_NBShort_SGB>
18018.523376508

> <r_psp_Prime_NBLong_LJ>
-414.59406087223

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.96333997716

> <r_psp_Prime_NBLong_SGB>
-1167.04572545437

> <r_psp_Prime_Self_SGB>
-34739.9297867922

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
220

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11bQ0BIXTFbQ0gyXU9bQ0gyXVtDSDJdTjFjKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
28.165378

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,7476628-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
513

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.97122383705582

> <r_i_glide_ligand_efficiency>
-0.358848953482233

> <r_i_glide_ligand_efficiency_sa>
-1.04928070419534

> <r_i_glide_ligand_efficiency_ln>
-2.1264488952661

> <r_i_glide_gscore>
-8.97122383705582

> <r_i_glide_evdw>
-45.2816886901855

> <r_i_glide_ecoul>
-0.633228063583374

> <r_i_glide_energy>
-45.9149167537689

> <r_i_glide_einternal>
2.31245684623718

> <r_i_glide_emodel>
-67.1359047621644

> <i_i_glide_confnum>
124

> <i_i_glide_posenum>
332

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
7476628

> <s_rge_R1_s_m_title>
7476628

> <s_rge_R1_s_m_entry_id>
16342

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.212

> <s_rge_R1_s_m_smiles>
[*]N1CCOC[C@@H]1C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
139

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
212

> <r_rge_R1_r_sd_MW>
101.1469

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
21.26

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.1506

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
C[C@H]1COCCN1

> <i_rge_R1_i_sd_canvasUID>
157

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
C[C@H]1COCCN1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
fbb27486811ae795d72cdf2cd5332e82cdb14df69b692ad0b5ca52fd

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-41.769625794841

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-2.92394776133369

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.69986513001641

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0206793789427593

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.9542338763254

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
23.1982303743525

> <r_psp_MMGBSA_dG_Bind_vdW>
-39.7688602825183

> <r_psp_Lig_Strain_Energy>
8.35387443436765

> <r_psp_Lig_Strain_Coulomb>
0.0779208638512259

> <r_psp_Lig_Strain_Covalent>
2.70006599812999

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0239067036382115

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.0338534948988922

> <r_psp_Lig_Strain_vdW>
5.56594078112575

> <r_psp_Ligand_Energy>
24.6063396794601

> <r_psp_Ligand_Coulomb>
-0.25896232593464

> <r_psp_Ligand_Covalent>
20.4873735196986

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.79068025525364

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-8.66201181888495

> <r_psp_Ligand_vdW>
14.8306205598348

> <r_psp_Complex_Energy>
-34112.4143268492

> <r_psp_Complex_Coulomb>
-26462.0987240303

> <r_psp_Complex_Covalent>
4413.59376447112

> <r_psp_Complex_Hbond>
-550.118284462124

> <r_psp_Complex_Lipo>
-2177.26954646906

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5192.01556180712

> <r_psp_Complex_vdW>
-4048.25344056417

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.1235002291578

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.00186862522241

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0206793789425319

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.9303271726822

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
23.1643768794556

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-45.3348010636487

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.67078503179364

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.50617754769046

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.9006530480536

> <r_i_glide_lipo>
-4.92847796735529

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.3338422052654

> <r_i_glide_erotb>
0.650164979611641

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
342

> <s_rge_R1_s_st_Chirality_1>
2_S_7_3_1_11

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   341.452

> <r_qp_dipole>
     1.960

> <r_qp_SASA>
   584.758

> <r_qp_FOSA>
   365.177

> <r_qp_FISA>
    60.558

> <r_qp_PISA>
   159.023

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1094.050

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.200

> <r_qp_dip^2/V>
   0.0035120

> <r_qp_ACxDN^.5/SA>
   0.0125760

> <r_qp_glob>
   0.8781065

> <r_qp_QPpolrz>
    37.864

> <r_qp_QPlogPC16>
    10.472

> <r_qp_QPlogPoct>
    17.957

> <r_qp_QPlogPw>
    10.230

> <r_qp_QPlogPo/w>
     3.098

> <r_qp_QPlogS>
    -3.484

> <r_qp_CIQPlogS>
    -3.591

> <r_qp_QPlogHERG>
    -4.989

> <r_qp_QPPCaco>
   658.462

> <r_qp_QPlogBB>
     0.318

> <r_qp_QPPMDCK>
   348.404

> <r_qp_QPlogKp>
    -3.946

> <r_qp_IP(eV)>
     8.462

> <r_qp_EA(eV)>
     0.534

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.494

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    95.534

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    59.841

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0126743574553029

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,7496738
                    3D
 Structure written by MMmdl.
 53 56  0  0  1  0            999 V2000
   -2.0286    4.3837    1.7244 C   0  0  0  0  0  0
   -1.5854    3.4230    0.8088 C   0  0  0  0  0  0
   -0.9696    2.2046    1.2102 C   0  0  0  0  0  0
   -0.8063    1.9642    2.5864 C   0  0  0  0  0  0
   -1.2416    2.9199    3.5026 C   0  0  0  0  0  0
   -1.8394    4.1026    3.0771 C   0  0  0  0  0  0
   -0.6417    1.4606    0.0181 C   0  0  0  0  0  0
   -1.0538    2.2491   -1.0658 C   0  0  0  0  0  0
   -1.6278    3.3986   -0.5632 N   0  0  0  0  0  0
   -1.0072    1.9496   -2.4833 C   0  0  0  0  0  0
   -1.1048    3.0236   -3.2937 N   0  0  0  0  0  0
   -0.8936    0.7951   -2.8968 O   0  0  0  0  0  0
   -1.0664    2.9984   -4.7571 C   0  0  0  0  0  0
   -1.6725    4.2709   -5.3973 C   0  0  0  0  0  0
   -1.6192    4.2750   -6.9377 C   0  0  0  0  0  0
   -0.2085    3.9784   -7.4713 C   0  0  0  0  0  0
    0.3307    2.6530   -6.9104 C   0  0  0  0  0  0
    0.3085    2.6172   -5.3695 C   0  0  0  0  0  0
   -2.4966    5.3040    1.4073 H   0  0  0  0  0  0
   -0.3457    1.0525    2.9369 H   0  0  0  0  0  0
   -1.1145    2.7405    4.5602 H   0  0  0  0  0  0
   -2.1666    4.8205    3.8150 H   0  0  0  0  0  0
   -2.0185    4.1066   -1.1679 H   0  0  0  0  0  0
   -1.0869    3.9398   -2.8711 H   0  0  0  0  0  0
   -1.7471    2.1998   -5.0636 H   0  0  0  0  0  0
   -2.7062    4.4008   -5.0729 H   0  0  0  0  0  0
   -1.1186    5.1421   -5.0435 H   0  0  0  0  0  0
   -2.3160    3.5297   -7.3246 H   0  0  0  0  0  0
   -1.9645    5.2372   -7.3177 H   0  0  0  0  0  0
   -0.2226    3.9421   -8.5611 H   0  0  0  0  0  0
    0.4651    4.7930   -7.2006 H   0  0  0  0  0  0
   -0.2681    1.8271   -7.2978 H   0  0  0  0  0  0
    1.3464    2.4840   -7.2697 H   0  0  0  0  0  0
    1.0612    3.3189   -5.0062 H   0  0  0  0  0  0
    0.6157    1.6256   -5.0344 H   0  0  0  0  0  0
    0.0396    0.0932    0.0121 C   0  0  0  0  0  0
    1.5921    0.1318   -0.0868 C   0  0  1  0  0  0
    2.1543   -1.3041   -0.1206 C   0  0  0  0  0  0
    1.9488    0.7173   -1.3301 O   0  0  0  0  0  0
    2.2310    0.9108    1.0995 C   0  0  0  0  0  0
    3.6327    1.4719    1.0169 C   0  0  0  0  0  0
    2.4384    2.4089    1.0611 C   0  0  0  0  0  0
   -0.2438   -0.4528    0.9130 H   0  0  0  0  0  0
   -0.3558   -0.5198   -0.7982 H   0  0  0  0  0  0
    1.9137   -1.8456    0.7952 H   0  0  0  0  0  0
    3.2405   -1.3083   -0.2237 H   0  0  0  0  0  0
    1.7473   -1.8788   -0.9544 H   0  0  0  0  0  0
    2.9059    0.7227   -1.3987 H   0  0  0  0  0  0
    1.9411    0.4789    2.0583 H   0  0  0  0  0  0
    4.2727    1.3860    1.8953 H   0  0  0  0  0  0
    4.1930    1.3672    0.0876 H   0  0  0  0  0  0
    2.1547    2.9589    0.1634 H   0  0  0  0  0  0
    2.2393    2.9762    1.9705 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 38 45  1  0  0  0
 38 46  1  0  0  0
 38 47  1  0  0  0
 39 48  1  0  0  0
 40 42  1  0  0  0
 40 41  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
M  END
> <s_m_entry_id>
7880

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34129.8826274591

> <r_psp_Prime_Solv_GB>
-5186.93671671017

> <r_psp_Prime_Coulomb>
-26484.8575608344

> <r_psp_Prime_vdW>
-4049.73427979301

> <r_psp_Prime_Covalent>
4418.13496552403

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2180.12385844905

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.112643208931

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.924628319781

> <r_psp_Prime_Bond_SGB>
49974.0016454961

> <r_psp_Prime_Angle_Covalent>
2225.815598561

> <r_psp_Prime_Angle_SGB>
-21654.9347420947

> <r_psp_Prime_Torsion_Covalent>
1725.39473864325

> <r_psp_Prime_NB14_LJ>
4240.7389246786

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25579.4653181156

> <r_psp_Prime_NB14_SGB>
-15626.4347272697

> <r_psp_Prime_NBShort_LJ>
-7875.41050376615

> <r_psp_Prime_NBShort_Lipo>
-2180.12385844905

> <r_psp_Prime_NBShort_Elec>
-53080.2711034713

> <r_psp_Prime_NBShort_SGB>
18027.7093738841

> <r_psp_Prime_NBLong_LJ>
-415.062700705462

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1015.9482245214

> <r_psp_Prime_NBLong_SGB>
-1164.0197692264

> <r_psp_Prime_Self_SGB>
-34743.2584974996

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
804

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NAQF0oW0NIM10pKFtPSF0pW0NIXTNbQ0gyXVtDSDJdMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
32.418441

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,7496738-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
514

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-8.38904853077234

> <r_i_glide_ligand_efficiency>
-0.335561941230893

> <r_i_glide_ligand_efficiency_sa>
-0.9811890673755

> <r_i_glide_ligand_efficiency_ln>
-1.98845590129082

> <r_i_glide_gscore>
-8.38904853077234

> <r_i_glide_evdw>
-37.8214073181152

> <r_i_glide_ecoul>
-0.265651315450668

> <r_i_glide_energy>
-38.0870586335659

> <r_i_glide_einternal>
4.80399703979492

> <r_i_glide_emodel>
-54.5636268865616

> <i_i_glide_confnum>
174

> <i_i_glide_posenum>
100

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
7496738

> <s_rge_R1_s_m_title>
7496738

> <s_rge_R1_s_m_entry_id>
16343

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.213

> <s_rge_R1_s_m_smiles>
[*]CC(C)(O)C1CC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
140

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
213

> <r_rge_R1_r_sd_MW>
100.1589

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.0447

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(C)(O)C1CC1

> <i_rge_R1_i_sd_canvasUID>
158

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(C)(O)C1CC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
0fa163d21b5b8fdd16f65df1156d7d42a816d91f4f8d2825c53f5a51

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-39.6502053420772

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.06671473043752

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.05600543406217

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0150381257496974

> <r_psp_MMGBSA_dG_Bind_Lipo>
-27.3448207419683

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.4313532290425

> <r_psp_MMGBSA_dG_Bind_vdW>
-37.710990406938

> <r_psp_Lig_Strain_Energy>
5.31495172680462

> <r_psp_Lig_Strain_Coulomb>
1.04167414698464

> <r_psp_Lig_Strain_Covalent>
1.05620630217491

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0169348304915573

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.807698181066598

> <r_psp_Lig_Strain_vdW>
4.00783462822007

> <r_psp_Ligand_Energy>
5.01861861681064

> <r_psp_Ligand_Coulomb>
-21.8750321609316

> <r_psp_Ligand_Covalent>
26.6724342685556

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.25440536960311

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-8.81628957662673

> <r_psp_Ligand_vdW>
11.2919114554166

> <r_psp_Complex_Energy>
-34129.8826274591

> <r_psp_Complex_Coulomb>
-26484.8575608344

> <r_psp_Complex_Covalent>
4418.13496552403

> <r_psp_Complex_Hbond>
-550.112643208931

> <r_psp_Complex_Lipo>
-2180.12385844905

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5186.93671671017

> <r_psp_Complex_vdW>
-4049.73427979301

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-44.9651570688293

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.10838887746286

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0150381257494701

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-27.361755572455

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
29.2390514101116

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-41.7188250351628

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.58600821368309

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.37901232052464

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.39828688684288

> <r_i_glide_lipo>
-5.32761166565971

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.11079064772102

> <r_i_glide_erotb>
0.980271845831755

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1253

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   340.464

> <r_qp_dipole>
     5.009

> <r_qp_SASA>
   634.857

> <r_qp_FOSA>
   427.783

> <r_qp_FISA>
    55.479

> <r_qp_PISA>
   151.595

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1153.490

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0217547

> <r_qp_ACxDN^.5/SA>
   0.0088668

> <r_qp_glob>
   0.8378476

> <r_qp_QPpolrz>
    37.604

> <r_qp_QPlogPC16>
    11.076

> <r_qp_QPlogPoct>
    18.226

> <r_qp_QPlogPw>
     8.927

> <r_qp_QPlogPo/w>
     4.525

> <r_qp_QPlogS>
    -5.251

> <r_qp_CIQPlogS>
    -4.899

> <r_qp_QPlogHERG>
    -4.879

> <r_qp_QPPCaco>
  2949.788

> <r_qp_QPlogBB>
    -0.325

> <r_qp_QPPMDCK>
  1592.715

> <r_qp_QPlogKp>
    -1.432

> <r_qp_IP(eV)>
     8.283

> <r_qp_EA(eV)>
     0.285

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.672

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    63.248

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0706977486391044

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,7496738
                    3D
 Structure written by MMmdl.
 53 56  0  0  1  0            999 V2000
    3.1873   -4.4641    1.6852 C   0  0  0  0  0  0
    2.7806   -3.4723    0.7858 C   0  0  0  0  0  0
    2.2897   -2.2050    1.2134 C   0  0  0  0  0  0
    2.2443   -1.9368    2.5926 C   0  0  0  0  0  0
    2.6517   -2.9213    3.4909 C   0  0  0  0  0  0
    3.1079   -4.1580    3.0437 C   0  0  0  0  0  0
    1.9471   -1.4669    0.0255 C   0  0  0  0  0  0
    2.2968   -2.2502   -1.0754 C   0  0  0  0  0  0
    2.7720   -3.4520   -0.5906 N   0  0  0  0  0  0
    2.2699   -1.8985   -2.4787 C   0  0  0  0  0  0
    2.3827   -2.9380   -3.3302 N   0  0  0  0  0  0
    2.1383   -0.7291   -2.8428 O   0  0  0  0  0  0
    2.4012   -2.8517   -4.7920 C   0  0  0  0  0  0
    3.6581   -2.1662   -5.3926 C   0  0  0  0  0  0
    3.6747   -2.1424   -6.9337 C   0  0  0  0  0  0
    3.4240   -3.5315   -7.5415 C   0  0  0  0  0  0
    2.1119   -4.1384   -7.0191 C   0  0  0  0  0  0
    2.0677   -4.1984   -5.4793 C   0  0  0  0  0  0
    3.5570   -5.4229    1.3519 H   0  0  0  0  0  0
    1.9000   -0.9823    2.9603 H   0  0  0  0  0  0
    2.6149   -2.7214    4.5519 H   0  0  0  0  0  0
    3.4165   -4.8968    3.7688 H   0  0  0  0  0  0
    3.0905   -4.1864   -1.2056 H   0  0  0  0  0  0
    2.5550   -3.8538   -2.9436 H   0  0  0  0  0  0
    1.5669   -2.2006   -5.0664 H   0  0  0  0  0  0
    3.7502   -1.1442   -5.0226 H   0  0  0  0  0  0
    4.5459   -2.7042   -5.0563 H   0  0  0  0  0  0
    2.9121   -1.4488   -7.2914 H   0  0  0  0  0  0
    4.6293   -1.7503   -7.2870 H   0  0  0  0  0  0
    3.3943   -3.4613   -8.6294 H   0  0  0  0  0  0
    4.2570   -4.1938   -7.3005 H   0  0  0  0  0  0
    1.2702   -3.5461   -7.3813 H   0  0  0  0  0  0
    1.9769   -5.1390   -7.4317 H   0  0  0  0  0  0
    2.7927   -4.9474   -5.1560 H   0  0  0  0  0  0
    1.0853   -4.5513   -5.1616 H   0  0  0  0  0  0
   -0.4998   -0.3661    1.4755 C   0  0  0  0  0  0
    0.0237    0.0070    0.0706 C   0  0  0  0  0  0
   -0.7413   -0.8107   -0.9995 C   0  0  0  0  0  0
    1.4536   -0.1844   -0.0165 O   0  0  0  0  0  0
   -0.2532    1.5149   -0.1722 C   0  0  0  0  0  0
    0.6941    2.5804    0.3268 C   0  0  0  0  0  0
    0.5594    2.3133   -1.1637 C   0  0  0  0  0  0
   -1.5587   -0.1277    1.5828 H   0  0  0  0  0  0
    0.0348    0.1807    2.2522 H   0  0  0  0  0  0
   -0.3909   -1.4304    1.6823 H   0  0  0  0  0  0
   -1.8147   -0.6217   -0.9548 H   0  0  0  0  0  0
   -0.5986   -1.8841   -0.8733 H   0  0  0  0  0  0
   -0.4114   -0.5532   -2.0056 H   0  0  0  0  0  0
   -1.3183    1.7453   -0.1164 H   0  0  0  0  0  0
    0.2684    3.4935    0.7432 H   0  0  0  0  0  0
    1.6059    2.2778    0.8425 H   0  0  0  0  0  0
    1.3759    1.8221   -1.6938 H   0  0  0  0  0  0
    0.0405    3.0401   -1.7886 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 38 46  1  0  0  0
 38 47  1  0  0  0
 38 48  1  0  0  0
 40 42  1  0  0  0
 40 41  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
M  END
> <s_m_entry_id>
8021

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34122.623558292

> <r_psp_Prime_Solv_GB>
-5189.06876146649

> <r_psp_Prime_Coulomb>
-26482.7952107029

> <r_psp_Prime_vdW>
-4053.10298473947

> <r_psp_Prime_Covalent>
4426.25470594801

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.54312799124

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.115645352323

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.930706659791

> <r_psp_Prime_Bond_SGB>
49979.3174377927

> <r_psp_Prime_Angle_Covalent>
2228.42023848308

> <r_psp_Prime_Angle_SGB>
-21658.5998191699

> <r_psp_Prime_Torsion_Covalent>
1729.90376080514

> <r_psp_Prime_NB14_LJ>
4240.28269261647

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25562.7479532022

> <r_psp_Prime_NB14_SGB>
-15627.7061833012

> <r_psp_Prime_NBShort_LJ>
-7878.53397964134

> <r_psp_Prime_NBShort_Lipo>
-2177.54312799124

> <r_psp_Prime_NBShort_Elec>
-53062.0418126746

> <r_psp_Prime_NBShort_SGB>
18028.7449240293

> <r_psp_Prime_NBLong_LJ>
-414.851697714602

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.49864876947

> <r_psp_Prime_NBLong_SGB>
-1165.06415393599

> <r_psp_Prime_Self_SGB>
-34745.7609668814

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
945

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE9DKFtDSDNdKShbQ0gzXSlbQ0hdM1tDSDJdW0NIMl0zKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
37.749002

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,7496738-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
516

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.61927810143955

> <r_i_glide_ligand_efficiency>
-0.344771124057582

> <r_i_glide_ligand_efficiency_sa>
-1.00811688128629

> <r_i_glide_ligand_efficiency_ln>
-2.04302720896243

> <r_i_glide_gscore>
-8.61927810143955

> <r_i_glide_evdw>
-45.1773986816406

> <r_i_glide_ecoul>
-1.14020490646362

> <r_i_glide_energy>
-46.3176035881042

> <r_i_glide_einternal>
9.12563323974609

> <r_i_glide_emodel>
-65.2657630950031

> <i_i_glide_confnum>
51

> <i_i_glide_posenum>
388

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
7496738

> <s_rge_R1_s_m_title>
7496738

> <s_rge_R1_s_m_entry_id>
16344

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.213

> <s_rge_R1_s_m_smiles>
[*]OC(C)(C)C1CC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
140

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
213

> <r_rge_R1_r_sd_MW>
100.1589

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.0447

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(C)(O)C1CC1

> <i_rge_R1_i_sd_canvasUID>
158

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(C)(O)C1CC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
9661bb41c1f10d37aa43fd1bc4438bc524eab4b0b757014b6b882710

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-42.8486311394227

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.28995985594156

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.84243958207389

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0180402691421477

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.8989937717893

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
26.7338304183004

> <r_psp_MMGBSA_dG_Bind_vdW>
-42.2179072428335

> <r_psp_Lig_Strain_Energy>
6.83135279306843

> <r_psp_Lig_Strain_Coulomb>
-0.554487785189192

> <r_psp_Lig_Strain_Covalent>
3.84264045018593

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.212347053391866

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.35897837831028

> <r_psp_Lig_Strain_vdW>
4.68983145299013

> <r_psp_Ligand_Energy>
15.4761135812169

> <r_psp_Ligand_Coulomb>
-17.5894369039906

> <r_psp_Ligand_Covalent>
32.0057405445226

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.11950188197036

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.25081152219595

> <r_psp_Ligand_vdW>
12.4301233448512

> <r_psp_Complex_Energy>
-34122.623558292

> <r_psp_Complex_Coulomb>
-26482.7952107029

> <r_psp_Complex_Covalent>
4426.25470594801

> <r_psp_Complex_Hbond>
-550.115645352323

> <r_psp_Complex_Lipo>
-2177.54312799124

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.06876146649

> <r_psp_Complex_vdW>
-4053.10298473947

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.6799839324449

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.73547207079173

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0180402691419204

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.1113408251763

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.0928087966122

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.9077386958279

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.71394524557691

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.57091786836536

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.1564096499003

> <r_i_glide_lipo>
-5.32070590162686

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.84894337559287

> <r_i_glide_erotb>
0.980271845831755

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
853

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   340.464

> <r_qp_dipole>
     6.981

> <r_qp_SASA>
   660.527

> <r_qp_FOSA>
   460.487

> <r_qp_FISA>
    37.097

> <r_qp_PISA>
   162.944

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1172.502

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0415675

> <r_qp_ACxDN^.5/SA>
   0.0069584

> <r_qp_glob>
   0.8141101

> <r_qp_QPpolrz>
    39.115

> <r_qp_QPlogPC16>
    10.975

> <r_qp_QPlogPoct>
    17.447

> <r_qp_QPlogPw>
     7.697

> <r_qp_QPlogPo/w>
     5.005

> <r_qp_QPlogS>
    -6.111

> <r_qp_CIQPlogS>
    -5.031

> <r_qp_QPlogHERG>
    -5.317

> <r_qp_QPPCaco>
  4406.667

> <r_qp_QPlogBB>
    -0.111

> <r_qp_QPPMDCK>
  2457.859

> <r_qp_QPlogKp>
    -1.149

> <r_qp_IP(eV)>
     8.381

> <r_qp_EA(eV)>
     0.460

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.872

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    52.509

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0187099808679966

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,8814116
                    3D
 Structure written by MMmdl.
 50 53  0  0  1  0            999 V2000
   -3.1581   -1.5996   -0.4695 C   0  0  0  0  0  0
   -2.0409   -0.7570   -0.4862 C   0  0  0  0  0  0
   -0.7264   -1.2179   -0.1858 C   0  0  0  0  0  0
   -0.5530   -2.5820    0.1158 C   0  0  0  0  0  0
   -1.6631   -3.4243    0.1299 C   0  0  0  0  0  0
   -2.9364   -2.9397   -0.1537 C   0  0  0  0  0  0
    0.1494   -0.0701   -0.2858 C   0  0  0  0  0  0
   -0.6243    1.0212   -0.6933 C   0  0  0  0  0  0
   -1.9319    0.5847   -0.7737 N   0  0  0  0  0  0
   -0.2128    2.3905   -0.9490 C   0  0  0  0  0  0
   -1.1710    3.1936   -1.4561 N   0  0  0  0  0  0
    0.9407    2.7651   -0.7308 O   0  0  0  0  0  0
   -1.0140    4.6105   -1.7919 C   0  0  0  0  0  0
   -2.0909    5.1186   -2.7813 C   0  0  0  0  0  0
   -1.9580    6.6145   -3.1289 C   0  0  0  0  0  0
   -1.8690    7.4965   -1.8733 C   0  0  0  0  0  0
   -0.7198    7.0453   -0.9575 C   0  0  0  0  0  0
   -0.8248    5.5556   -0.5745 C   0  0  0  0  0  0
   -4.1509   -1.2387   -0.6951 H   0  0  0  0  0  0
    0.4255   -2.9814    0.3373 H   0  0  0  0  0  0
   -1.5335   -4.4706    0.3650 H   0  0  0  0  0  0
   -3.7742   -3.6211   -0.1329 H   0  0  0  0  0  0
   -2.6849    1.2065   -1.0292 H   0  0  0  0  0  0
   -2.1079    2.8276   -1.5336 H   0  0  0  0  0  0
   -0.0810    4.6857   -2.3568 H   0  0  0  0  0  0
   -2.0653    4.5319   -3.7010 H   0  0  0  0  0  0
   -3.0762    4.9671   -2.3371 H   0  0  0  0  0  0
   -1.0668    6.7655   -3.7403 H   0  0  0  0  0  0
   -2.8027    6.9288   -3.7435 H   0  0  0  0  0  0
   -1.7281    8.5392   -2.1607 H   0  0  0  0  0  0
   -2.8128    7.4545   -1.3271 H   0  0  0  0  0  0
    0.2322    7.2212   -1.4609 H   0  0  0  0  0  0
   -0.7022    7.6583   -0.0555 H   0  0  0  0  0  0
   -1.6788    5.4406    0.0954 H   0  0  0  0  0  0
    0.0620    5.2736   -0.0053 H   0  0  0  0  0  0
    1.5206   -0.0695   -0.0676 N   0  0  0  0  0  0
    2.1338   -0.6216    0.9997 C   0  0  0  0  0  0
    1.5425   -1.1470    1.9462 O   0  0  0  0  0  0
    3.6607   -0.4275    1.0504 C   0  0  0  0  0  0
    4.4037   -1.3954    1.9929 C   0  0  0  0  0  0
    5.5025   -1.4522    0.9172 C   0  0  0  0  0  0
    4.4183   -1.0919   -0.1139 C   0  0  0  0  0  0
    2.0719    0.5276   -0.6670 H   0  0  0  0  0  0
    3.9265    0.6180    1.2239 H   0  0  0  0  0  0
    4.6993   -0.9859    2.9593 H   0  0  0  0  0  0
    3.9262   -2.3684    2.1362 H   0  0  0  0  0  0
    6.2719   -0.6856    1.0329 H   0  0  0  0  0  0
    5.9806   -2.4229    0.7808 H   0  0  0  0  0  0
    3.9384   -1.9811   -0.5317 H   0  0  0  0  0  0
    4.7259   -0.4270   -0.9217 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 38  2  0  0  0
 37 39  1  0  0  0
 39 42  1  0  0  0
 39 40  1  0  0  0
 39 44  1  0  0  0
 40 41  1  0  0  0
 40 45  1  0  0  0
 40 46  1  0  0  0
 41 42  1  0  0  0
 41 47  1  0  0  0
 41 48  1  0  0  0
 42 49  1  0  0  0
 42 50  1  0  0  0
M  END
> <s_m_entry_id>
7815

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34093.0994285443

> <r_psp_Prime_Solv_GB>
-5186.89574047295

> <r_psp_Prime_Coulomb>
-26466.2242741791

> <r_psp_Prime_vdW>
-4056.56256545512

> <r_psp_Prime_Covalent>
4438.67191504065

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.70457677261

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.131652717578

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.322039409

> <r_psp_Prime_Bond_SGB>
49980.0596613667

> <r_psp_Prime_Angle_Covalent>
2229.773445493

> <r_psp_Prime_Angle_SGB>
-21653.2962423613

> <r_psp_Prime_Torsion_Covalent>
1741.57643013865

> <r_psp_Prime_NB14_LJ>
4241.09807830047

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25596.1886296353

> <r_psp_Prime_NB14_SGB>
-15633.1168917478

> <r_psp_Prime_NBShort_LJ>
-7882.91985863552

> <r_psp_Prime_NBShort_Lipo>
-2175.70457677261

> <r_psp_Prime_NBShort_Elec>
-53081.3952614727

> <r_psp_Prime_NBShort_SGB>
18029.7239830975

> <r_psp_Prime_NBLong_LJ>
-414.740785120073

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.98235765832

> <r_psp_Prime_NBLong_SGB>
-1163.13960079174

> <r_psp_Prime_Self_SGB>
-34747.1266500364

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
739

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIMl0xW0NIMl1bQ0gyXVtDSF0xQyg9TylbTkhdYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
59.489537

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,8814116-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
517

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.65094790890734

> <r_i_glide_ligand_efficiency>
-0.346037916356294

> <r_i_glide_ligand_efficiency_sa>
-1.01182100443438

> <r_i_glide_ligand_efficiency_ln>
-2.05053390239984

> <r_i_glide_gscore>
-8.65094790890734

> <r_i_glide_evdw>
-46.4331092834473

> <r_i_glide_ecoul>
-1.20404481887817

> <r_i_glide_energy>
-47.6371541023254

> <r_i_glide_einternal>
4.75075101852417

> <r_i_glide_emodel>
-68.8040237565143

> <i_i_glide_confnum>
221

> <i_i_glide_posenum>
207

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
8814116

> <s_rge_R1_s_m_title>
8814116

> <s_rge_R1_s_m_entry_id>
16345

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.214

> <s_rge_R1_s_m_smiles>
[*]NC(=O)C1CCC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
141

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
214

> <r_rge_R1_r_sd_MW>
99.1311

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
43.09

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.3505

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NC(=O)C1CCC1

> <i_rge_R1_i_sd_canvasUID>
159

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NC(=O)C1CCC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
d649da3011eeb40891cc0cdc586ee84e41dba2bec8978c8e08161a48

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-44.5068395046619

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.63392549991113

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.86210040531751

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0340476343967566

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.8401663172817

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
30.4982687540414

> <r_psp_MMGBSA_dG_Bind_vdW>
-48.3590692123466

> <r_psp_Lig_Strain_Energy>
4.00604793741141

> <r_psp_Lig_Strain_Coulomb>
-0.363111923006073

> <r_psp_Lig_Strain_Covalent>
2.86230127343145

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0411027820140228

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.0105293771492541

> <r_psp_Lig_Strain_vdW>
1.53743199185085

> <r_psp_Ligand_Energy>
46.6584516942029

> <r_psp_Ligand_Coulomb>
-1.67453473618397

> <r_psp_Ligand_Covalent>
45.4032888139209

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.339778117846

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.8422288644033

> <r_psp_Ligand_vdW>
15.1117045987152

> <r_psp_Complex_Energy>
-34093.0994285443

> <r_psp_Complex_Coulomb>
-26466.2242741791

> <r_psp_Complex_Covalent>
4438.67191504065

> <r_psp_Complex_Hbond>
-550.131652717578

> <r_psp_Complex_Lipo>
-2175.70457677261

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5186.89574047295

> <r_psp_Complex_vdW>
-4056.56256545512

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.5128874420261

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.2708135769426

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0340476343965292

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.7990635352626

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
30.4877393768938

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.8965012042022

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.78027358018648

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.67041037027972

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.5494547249568

> <r_i_glide_lipo>
-4.79093758473529

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.34328808516473

> <r_i_glide_erotb>
0.985539947996772

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
795

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   339.436

> <r_qp_dipole>
     7.250

> <r_qp_SASA>
   667.499

> <r_qp_FOSA>
   412.232

> <r_qp_FISA>
    83.953

> <r_qp_PISA>
   171.314

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1160.892

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0452740

> <r_qp_ACxDN^.5/SA>
   0.0084747

> <r_qp_glob>
   0.8002801

> <r_qp_QPpolrz>
    39.373

> <r_qp_QPlogPC16>
    11.264

> <r_qp_QPlogPoct>
    18.213

> <r_qp_QPlogPw>
     9.049

> <r_qp_QPlogPo/w>
     4.316

> <r_qp_QPlogS>
    -6.165

> <r_qp_CIQPlogS>
    -4.674

> <r_qp_QPlogHERG>
    -5.581

> <r_qp_QPPCaco>
  1584.075

> <r_qp_QPlogBB>
    -0.551

> <r_qp_QPPMDCK>
   813.362

> <r_qp_QPlogKp>
    -2.079

> <r_qp_IP(eV)>
     8.111

> <r_qp_EA(eV)>
     0.523

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.746

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    82.245

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0019359416577427

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,10434588
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.3174   -1.6983   -0.0413 C   0  0  0  0  0  0
   -2.2573   -0.7872    0.0213 C   0  0  0  0  0  0
   -0.8907   -1.1912    0.0143 C   0  0  0  0  0  0
   -0.6106   -2.5681   -0.0761 C   0  0  0  0  0  0
   -1.6632   -3.4791   -0.1413 C   0  0  0  0  0  0
   -2.9864   -3.0502   -0.1215 C   0  0  0  0  0  0
   -0.0799    0.0046    0.0920 C   0  0  0  0  0  0
   -0.9749    1.0879    0.1347 C   0  0  0  0  0  0
   -2.2573    0.5834    0.1016 N   0  0  0  0  0  0
   -0.7109    2.4984    0.3238 C   0  0  0  0  0  0
   -1.6092    3.3206   -0.2550 N   0  0  0  0  0  0
    0.2692    2.8918    0.9577 O   0  0  0  0  0  0
   -1.5813    4.7841   -0.2095 C   0  0  0  0  0  0
   -2.3926    5.4407   -1.3525 C   0  0  0  0  0  0
   -2.3900    6.9814   -1.3078 C   0  0  0  0  0  0
   -2.7942    7.5241    0.0724 C   0  0  0  0  0  0
   -1.9016    6.9443    1.1815 C   0  0  0  0  0  0
   -1.8919    5.4027    1.1799 C   0  0  0  0  0  0
   -4.3490   -1.3781   -0.0309 H   0  0  0  0  0  0
    0.4063   -2.9286   -0.1043 H   0  0  0  0  0  0
   -1.4488   -4.5356   -0.2113 H   0  0  0  0  0  0
   -3.7776   -3.7840   -0.1730 H   0  0  0  0  0  0
   -3.0668    1.1848    0.1507 H   0  0  0  0  0  0
   -2.4117    2.9086   -0.7077 H   0  0  0  0  0  0
   -0.5478    5.0720   -0.4205 H   0  0  0  0  0  0
   -2.0155    5.1086   -2.3210 H   0  0  0  0  0  0
   -3.4295    5.1071   -1.2855 H   0  0  0  0  0  0
   -1.3943    7.3480   -1.5624 H   0  0  0  0  0  0
   -3.0613    7.3751   -2.0720 H   0  0  0  0  0  0
   -2.7320    8.6129    0.0765 H   0  0  0  0  0  0
   -3.8376    7.2766    0.2737 H   0  0  0  0  0  0
   -0.8820    7.3108    1.0520 H   0  0  0  0  0  0
   -2.2326    7.3112    2.1539 H   0  0  0  0  0  0
   -2.8756    5.0603    1.5053 H   0  0  0  0  0  0
   -1.1747    5.0521    1.9232 H   0  0  0  0  0  0
    4.0579    2.1643   -1.3486 C   0  0  0  0  0  0
    3.3786    1.0466   -0.5800 C   0  0  0  0  0  0
    2.0203    1.0288   -0.5848 N   0  0  0  0  0  0
    1.4203    0.0276    0.1188 C   0  0  0  0  0  0
    2.1714   -0.9436    0.7959 C   0  0  0  0  0  0
    3.5635   -0.8348    0.7329 C   0  0  0  0  0  0
    4.1904    0.1573    0.0480 N   0  0  0  0  0  0
    3.3388    2.8665   -1.7736 H   0  0  0  0  0  0
    4.6559    1.7538   -2.1629 H   0  0  0  0  0  0
    4.7247    2.7243   -0.6921 H   0  0  0  0  0  0
    1.7047   -1.7370    1.3600 H   0  0  0  0  0  0
    4.1965   -1.5481    1.2398 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 42  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 40 41  1  0  0  0
 40 46  1  0  0  0
 41 42  2  0  0  0
 41 47  1  0  0  0
M  END
> <s_m_entry_id>
7726

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34122.4178373671

> <r_psp_Prime_Solv_GB>
-5187.98840568684

> <r_psp_Prime_Coulomb>
-26484.1373557432

> <r_psp_Prime_vdW>
-4046.87892634184

> <r_psp_Prime_Covalent>
4418.79420522281

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.84616942769

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.108651402743

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.51643256884

> <r_psp_Prime_Bond_SGB>
49970.6740831121

> <r_psp_Prime_Angle_Covalent>
2222.99704368584

> <r_psp_Prime_Angle_SGB>
-21657.1468151579

> <r_psp_Prime_Torsion_Covalent>
1727.28072896813

> <r_psp_Prime_NB14_LJ>
4249.48937474992

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25557.4001601599

> <r_psp_Prime_NB14_SGB>
-15621.4863007177

> <r_psp_Prime_NBShort_LJ>
-7881.64997634005

> <r_psp_Prime_NBShort_Lipo>
-2175.84616942769

> <r_psp_Prime_NBShort_Elec>
-53060.0427776383

> <r_psp_Prime_NBShort_SGB>
18024.0716661992

> <r_psp_Prime_NBLong_LJ>
-414.718324751709

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.50526173525

> <r_psp_Prime_NBLong_SGB>
-1164.03413052069

> <r_psp_Prime_Self_SGB>
-34740.0669086018

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
650

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKFtjSF1bY0hdbjMpbmMzW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
46.126678

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,10434588-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
519

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.7117068513649

> <r_i_glide_ligand_efficiency>
-0.348468274054596

> <r_i_glide_ligand_efficiency_sa>
-1.01892741344679

> <r_i_glide_ligand_efficiency_ln>
-2.06493559256086

> <r_i_glide_gscore>
-8.7117068513649

> <r_i_glide_evdw>
-40.9287796020508

> <r_i_glide_ecoul>
-1.35301434993744

> <r_i_glide_energy>
-42.2817939519882

> <r_i_glide_einternal>
1.97175598144531

> <r_i_glide_emodel>
-60.1352979897302

> <i_i_glide_confnum>
70

> <i_i_glide_posenum>
254

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
10434588

> <s_rge_R1_s_m_title>
10434588

> <s_rge_R1_s_m_entry_id>
16347

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.215

> <s_rge_R1_s_m_smiles>
[*]c1ccnc(n1)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
142

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
215

> <r_rge_R1_r_sd_MW>
94.1145

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
25.78

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.007

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1ncccn1

> <i_rge_R1_i_sd_canvasUID>
160

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1ncccn1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
ba5fb12d3b34a5af7de39370e0876edfdb0e23138a33c05b9cdde328

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-41.9177781407707

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.07545431246399

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.20417430277939

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0110463195619559

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.8813397143822

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
29.4221446848342

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.5762567818847

> <r_psp_Lig_Strain_Energy>
6.27948144430141

> <r_psp_Lig_Strain_Coulomb>
-1.38053430004946

> <r_psp_Lig_Strain_Covalent>
3.20437517089221

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0132827985260542

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.673356994876087

> <r_psp_Lig_Strain_vdW>
3.79556637710864

> <r_psp_Ligand_Energy>
14.7509815074692

> <r_psp_Ligand_Coulomb>
-20.1460874877713

> <r_psp_Ligand_Covalent>
25.1835050986162

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.4401973758296

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.8587700090841

> <r_psp_Ligand_vdW>
22.0125312815381

> <r_psp_Complex_Energy>
-34122.4178373671

> <r_psp_Complex_Coulomb>
-26484.1373557432

> <r_psp_Complex_Covalent>
4418.79420522281

> <r_psp_Complex_Hbond>
-550.108651402743

> <r_psp_Complex_Lipo>
-2175.84616942769

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.98840568684

> <r_psp_Complex_vdW>
-4046.87892634184

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.1972595850239

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.69492001245453

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0110463195617285

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.868056915851

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.7487876899604

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.3718231589978

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.67671112563083

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.51506668844624

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.93576959380647

> <r_i_glide_lipo>
-4.67368379900532

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.46321553663137

> <r_i_glide_erotb>
0.67458361686494

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
680

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   334.420

> <r_qp_dipole>
     7.628

> <r_qp_SASA>
   651.906

> <r_qp_FOSA>
   321.890

> <r_qp_FISA>
    73.441

> <r_qp_PISA>
   256.575

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1132.067

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0514006

> <r_qp_ACxDN^.5/SA>
   0.0097621

> <r_qp_glob>
   0.8058013

> <r_qp_QPpolrz>
    40.317

> <r_qp_QPlogPC16>
    11.505

> <r_qp_QPlogPoct>
    19.066

> <r_qp_QPlogPw>
    10.453

> <r_qp_QPlogPo/w>
     4.088

> <r_qp_QPlogS>
    -6.062

> <r_qp_CIQPlogS>
    -5.012

> <r_qp_QPlogHERG>
    -5.898

> <r_qp_QPPCaco>
  1992.774

> <r_qp_QPlogBB>
    -0.311

> <r_qp_QPPMDCK>
  1042.387

> <r_qp_QPlogKp>
    -1.777

> <r_qp_IP(eV)>
     8.535

> <r_qp_EA(eV)>
     0.730

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.669

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    69.483

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00484717629614

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,10501119
                    3D
 Structure written by MMmdl.
 53 56  0  0  1  0            999 V2000
   -3.3148    1.7507    0.1017 C   0  0  0  0  0  0
   -2.2494    0.8435    0.0948 C   0  0  0  0  0  0
   -0.8935    1.2527   -0.0386 C   0  0  0  0  0  0
   -0.6217    2.6258   -0.1709 C   0  0  0  0  0  0
   -1.6792    3.5337   -0.1665 C   0  0  0  0  0  0
   -2.9957    3.1018   -0.0332 C   0  0  0  0  0  0
   -0.0690    0.0707    0.0020 C   0  0  0  0  0  0
   -0.9420   -1.0194    0.1316 C   0  0  0  0  0  0
   -2.2284   -0.5251    0.2066 N   0  0  0  0  0  0
   -0.6310   -2.4294    0.2732 C   0  0  0  0  0  0
   -1.6645   -3.2667    0.0470 N   0  0  0  0  0  0
    0.5002   -2.8151    0.5703 O   0  0  0  0  0  0
   -1.6230   -4.7273    0.1448 C   0  0  0  0  0  0
   -1.4206   -5.2860    1.5794 C   0  0  0  0  0  0
   -1.4292   -6.8261    1.6496 C   0  0  0  0  0  0
   -2.6570   -7.4359    0.9542 C   0  0  0  0  0  0
   -2.7687   -6.9545   -0.5011 C   0  0  0  0  0  0
   -2.7881   -5.4167   -0.6063 C   0  0  0  0  0  0
   -4.3408    1.4292    0.2047 H   0  0  0  0  0  0
    0.3934    2.9797   -0.2745 H   0  0  0  0  0  0
   -1.4743    4.5894   -0.2682 H   0  0  0  0  0  0
   -3.7907    3.8333   -0.0343 H   0  0  0  0  0  0
   -3.0256   -1.1320    0.3296 H   0  0  0  0  0  0
   -2.5719   -2.8651   -0.1361 H   0  0  0  0  0  0
   -0.7314   -5.0382   -0.4063 H   0  0  0  0  0  0
   -0.4866   -4.9187    2.0064 H   0  0  0  0  0  0
   -2.2247   -4.9157    2.2174 H   0  0  0  0  0  0
   -0.5218   -7.2124    1.1826 H   0  0  0  0  0  0
   -1.3936   -7.1497    2.6905 H   0  0  0  0  0  0
   -2.5981   -8.5246    0.9825 H   0  0  0  0  0  0
   -3.5611   -7.1640    1.5013 H   0  0  0  0  0  0
   -1.9277   -7.3448   -1.0766 H   0  0  0  0  0  0
   -3.6670   -7.3687   -0.9605 H   0  0  0  0  0  0
   -3.7334   -5.0659   -0.1883 H   0  0  0  0  0  0
   -2.7826   -5.1279   -1.6586 H   0  0  0  0  0  0
    1.4507    0.0857   -0.0960 C   0  0  0  0  0  0
    2.1429    0.6455    1.1691 C   0  0  2  0  0  0
    3.5184    0.8066    0.8804 O   0  0  0  0  0  0
    2.0072   -0.2466    2.4263 C   0  0  0  0  0  0
    2.6560    0.2530    3.7274 C   0  0  0  0  0  0
    1.4759   -0.3950    4.4678 C   0  0  0  0  0  0
    0.6621   -0.2691    3.1698 C   0  0  0  0  0  0
    1.8494   -0.9030   -0.3204 H   0  0  0  0  0  0
    1.7309    0.6960   -0.9564 H   0  0  0  0  0  0
    1.7522    1.6400    1.3897 H   0  0  0  0  0  0
    3.8902   -0.0572    0.6875 H   0  0  0  0  0  0
    2.3550   -1.2506    2.1686 H   0  0  0  0  0  0
    3.6407   -0.1527    3.9609 H   0  0  0  0  0  0
    2.6497    1.3389    3.8450 H   0  0  0  0  0  0
    1.6628   -1.4285    4.7673 H   0  0  0  0  0  0
    1.0912    0.1634    5.3219 H   0  0  0  0  0  0
    0.1118    0.6736    3.1349 H   0  0  0  0  0  0
    0.0029   -1.1094    2.9525 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 45  1  0  0  0
 38 46  1  0  0  0
 39 42  1  0  0  0
 39 40  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
M  END
> <s_m_entry_id>
7700

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34108.9191676043

> <r_psp_Prime_Solv_GB>
-5187.16365317415

> <r_psp_Prime_Coulomb>
-26477.9697036323

> <r_psp_Prime_vdW>
-4048.15652424514

> <r_psp_Prime_Covalent>
4430.46126254104

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.89424365732

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.94377144891

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.97219638521

> <r_psp_Prime_Bond_SGB>
49977.9768922883

> <r_psp_Prime_Angle_Covalent>
2230.01709165259

> <r_psp_Prime_Angle_SGB>
-21652.2798298417

> <r_psp_Prime_Torsion_Covalent>
1732.47197450324

> <r_psp_Prime_NB14_LJ>
4239.96498915502

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25587.1380861834

> <r_psp_Prime_NB14_SGB>
-15631.0797363245

> <r_psp_Prime_NBShort_LJ>
-7873.19868151116

> <r_psp_Prime_NBShort_Lipo>
-2178.89424365732

> <r_psp_Prime_NBShort_Elec>
-53081.2816725587

> <r_psp_Prime_NBShort_SGB>
18028.7743295206

> <r_psp_Prime_NBLong_LJ>
-414.922831888998

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.17388274298

> <r_psp_Prime_NBLong_SGB>
-1163.69988854369

> <r_psp_Prime_Self_SGB>
-34746.8554202732

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
624

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIMl0xW0NIMl1bQ0gyXVtDSF0xW0NAQEhdKFtPSF0pW0NIMl1jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
41.156601

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,10501119-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
521

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-8.29255653290577

> <r_i_glide_ligand_efficiency>
-0.331702261316231

> <r_i_glide_ligand_efficiency_sa>
-0.969903294853312

> <r_i_glide_ligand_efficiency_ln>
-1.9655844061646

> <r_i_glide_gscore>
-8.29255653290577

> <r_i_glide_evdw>
-36.5236358642578

> <r_i_glide_ecoul>
-3.28807544708252

> <r_i_glide_energy>
-39.8117113113403

> <r_i_glide_einternal>
4.32755422592163

> <r_i_glide_emodel>
-56.1773613166456

> <i_i_glide_confnum>
147

> <i_i_glide_posenum>
387

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
10501119

> <s_rge_R1_s_m_title>
10501119

> <s_rge_R1_s_m_entry_id>
16349

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.216

> <s_rge_R1_s_m_smiles>
[*]C[C@H](O)C1CCC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
143

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
216

> <r_rge_R1_r_sd_MW>
100.1589

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.2959

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
C[C@H](O)C1CCC1

> <i_rge_R1_i_sd_canvasUID>
161

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
C[C@H](O)C1CCC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
2dec25b6dd2b1df133f1e86cc9c9cd654ff7352822ed1d4b51b1dcf9

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-43.0485367891306

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-16.9956484212853

> <r_psp_MMGBSA_dG_Bind_Covalent>
7.85388161114679

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.846166365729459

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.4665689328517

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
30.467110811599

> <r_psp_MMGBSA_dG_Bind_vdW>
-37.0611454919108

> <r_psp_Lig_Strain_Energy>
8.44730999613702

> <r_psp_Lig_Strain_Coulomb>
-2.40077991212173

> <r_psp_Lig_Strain_Covalent>
7.85408247926065

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.144324871831856

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.353712762631687

> <r_psp_Lig_Strain_vdW>
3.49204506346165

> <r_psp_Ligand_Energy>
29.3804099185999

> <r_psp_Ligand_Coulomb>
-2.0582412680003

> <r_psp_Ligand_Covalent>
32.2008551084861

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.90304238699138

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.0789836231592

> <r_psp_Ligand_vdW>
12.2198220882647

> <r_psp_Complex_Energy>
-34108.9191676043

> <r_psp_Complex_Coulomb>
-26477.9697036323

> <r_psp_Complex_Covalent>
4430.46126254104

> <r_psp_Complex_Hbond>
-550.94377144891

> <r_psp_Complex_Lipo>
-2178.89424365732

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.16365317415

> <r_psp_Complex_vdW>
-4048.15652424514

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-51.4958467852121

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-14.5948685092044

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.846166365729232

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.3222440610148

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
30.8208235742331

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-40.5531905553771

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.72194147156522

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.58291220734784

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.20379327957

> <r_i_glide_lipo>
-4.44101671185673

> <r_i_glide_hbond>
-0.190802487343998

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.32161606926152

> <r_i_glide_erotb>
0.980271845831755

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1404

> <s_rge_R1_s_st_Chirality_1>
2_S_3_4_1_11

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   340.464

> <r_qp_dipole>
     7.386

> <r_qp_SASA>
   646.808

> <r_qp_FOSA>
   407.211

> <r_qp_FISA>
    81.515

> <r_qp_PISA>
   158.082

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1159.219

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0470603

> <r_qp_ACxDN^.5/SA>
   0.0112469

> <r_qp_glob>
   0.8250871

> <r_qp_QPpolrz>
    37.895

> <r_qp_QPlogPC16>
    11.353

> <r_qp_QPlogPoct>
    19.280

> <r_qp_QPlogPw>
    10.113

> <r_qp_QPlogPo/w>
     4.033

> <r_qp_QPlogS>
    -5.218

> <r_qp_CIQPlogS>
    -4.512

> <r_qp_QPlogHERG>
    -5.116

> <r_qp_QPPCaco>
  1670.686

> <r_qp_QPlogBB>
    -0.596

> <r_qp_QPPMDCK>
   861.535

> <r_qp_QPlogKp>
    -1.889

> <r_qp_IP(eV)>
     8.430

> <r_qp_EA(eV)>
     0.469

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.538

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    69.565

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0266347466772652

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,10501119
                    3D
 Structure written by MMmdl.
 53 56  0  0  1  0            999 V2000
   -3.4197   -1.7591    0.1422 C   0  0  0  0  0  0
   -2.3450   -0.8636    0.1085 C   0  0  0  0  0  0
   -0.9900   -1.2990    0.0813 C   0  0  0  0  0  0
   -0.7248   -2.6785    0.0996 C   0  0  0  0  0  0
   -1.7934   -3.5727    0.1332 C   0  0  0  0  0  0
   -3.1099   -3.1195    0.1524 C   0  0  0  0  0  0
   -0.1724   -0.1187    0.0356 C   0  0  0  0  0  0
   -1.0174    0.9909    0.0682 C   0  0  0  0  0  0
   -2.3131    0.5137    0.1046 N   0  0  0  0  0  0
   -0.6646    2.3940    0.1105 C   0  0  0  0  0  0
   -1.6976    3.2514   -0.0182 N   0  0  0  0  0  0
    0.5020    2.7556    0.2671 O   0  0  0  0  0  0
   -1.5998    4.7126   -0.0149 C   0  0  0  0  0  0
   -0.9100    5.3255   -1.2630 C   0  0  0  0  0  0
   -0.8665    6.8664   -1.2499 C   0  0  0  0  0  0
   -2.2475    7.4875   -0.9852 C   0  0  0  0  0  0
   -2.8615    6.9458    0.3155 C   0  0  0  0  0  0
   -2.9405    5.4064    0.3268 C   0  0  0  0  0  0
   -4.4458   -1.4220    0.1626 H   0  0  0  0  0  0
    0.2910   -3.0450    0.0842 H   0  0  0  0  0  0
   -1.5979   -4.6349    0.1442 H   0  0  0  0  0  0
   -3.9129   -3.8417    0.1788 H   0  0  0  0  0  0
   -3.1086    1.1343    0.1388 H   0  0  0  0  0  0
   -2.6073    2.8734   -0.2362 H   0  0  0  0  0  0
   -0.9485    4.9701    0.8246 H   0  0  0  0  0  0
    0.1067    4.9435   -1.3644 H   0  0  0  0  0  0
   -1.4537    5.0111   -2.1554 H   0  0  0  0  0  0
   -0.1677    7.2000   -0.4810 H   0  0  0  0  0  0
   -0.4703    7.2335   -2.1975 H   0  0  0  0  0  0
   -2.1622    8.5734   -0.9319 H   0  0  0  0  0  0
   -2.9130    7.2737   -1.8230 H   0  0  0  0  0  0
   -2.2642    7.2823    1.1644 H   0  0  0  0  0  0
   -3.8565    7.3685    0.4598 H   0  0  0  0  0  0
   -3.6905    5.1055   -0.4067 H   0  0  0  0  0  0
   -3.2995    5.0720    1.3013 H   0  0  0  0  0  0
    1.4510   -1.1362   -2.2215 C   0  0  0  0  0  0
    1.7993    0.0330   -1.2727 C   0  0  1  0  0  0
    1.1989   -0.1099    0.0223 O   0  0  0  0  0  0
    3.3396    0.2069   -1.1464 C   0  0  0  0  0  0
    3.7899    1.3313   -0.1954 C   0  0  0  0  0  0
    4.0528    0.2906    0.8999 C   0  0  0  0  0  0
    4.0313   -0.7873   -0.1927 C   0  0  0  0  0  0
    1.9748   -1.0422   -3.1731 H   0  0  0  0  0  0
    0.3857   -1.1659   -2.4503 H   0  0  0  0  0  0
    1.7260   -2.0966   -1.7853 H   0  0  0  0  0  0
    1.4170    0.9493   -1.7276 H   0  0  0  0  0  0
    3.7808    0.2677   -2.1425 H   0  0  0  0  0  0
    4.6951    1.8310   -0.5447 H   0  0  0  0  0  0
    3.0515    2.1061    0.0088 H   0  0  0  0  0  0
    5.0003    0.4002    1.4281 H   0  0  0  0  0  0
    3.2368    0.2009    1.6187 H   0  0  0  0  0  0
    3.4802   -1.7049    0.0176 H   0  0  0  0  0  0
    5.0253   -1.0744   -0.5403 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 46  1  0  0  0
 39 42  1  0  0  0
 39 40  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
M  END
> <s_m_entry_id>
8014

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34112.1419417978

> <r_psp_Prime_Solv_GB>
-5186.62022988324

> <r_psp_Prime_Coulomb>
-26470.0723064184

> <r_psp_Prime_vdW>
-4058.94713910503

> <r_psp_Prime_Covalent>
4427.41706727641

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.54375059006

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.123049089918

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.081314903928

> <r_psp_Prime_Bond_SGB>
49975.602403829

> <r_psp_Prime_Angle_Covalent>
2228.64258676469

> <r_psp_Prime_Angle_SGB>
-21654.2402441306

> <r_psp_Prime_Torsion_Covalent>
1731.6931656078

> <r_psp_Prime_NB14_LJ>
4239.53774680111

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25559.5913611571

> <r_psp_Prime_NB14_SGB>
-15625.238071842

> <r_psp_Prime_NBShort_LJ>
-7883.66837632406

> <r_psp_Prime_NBShort_Lipo>
-2177.54375059006

> <r_psp_Prime_NBShort_Elec>
-53046.3145170923

> <r_psp_Prime_NBShort_SGB>
18024.8103030031

> <r_psp_Prime_NBLong_LJ>
-414.816509582075

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.65084951677

> <r_psp_Prime_NBLong_SGB>
-1163.26851626883

> <r_psp_Prime_Self_SGB>
-34744.2861044739

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
938

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIMl0xW0NIMl1bQ0gyXVtDSF0xW0NAQEhdKFtDSDNdKU9jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
46.344895

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,10501119-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
524

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.72731271942351

> <r_i_glide_ligand_efficiency>
-0.349092508776941

> <r_i_glide_ligand_efficiency_sa>
-1.02075268684578

> <r_i_glide_ligand_efficiency_ln>
-2.06863465096088

> <r_i_glide_gscore>
-8.72731271942351

> <r_i_glide_evdw>
-47.0158042907715

> <r_i_glide_ecoul>
-1.06189060211182

> <r_i_glide_energy>
-48.0776948928833

> <r_i_glide_einternal>
6.05833196640015

> <r_i_glide_emodel>
-69.3610137758033

> <i_i_glide_confnum>
69

> <i_i_glide_posenum>
166

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
10501119

> <s_rge_R1_s_m_title>
10501119

> <s_rge_R1_s_m_entry_id>
16350

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.216

> <s_rge_R1_s_m_smiles>
[*]O[C@@H](C)C1CCC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
143

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
216

> <r_rge_R1_r_sd_MW>
100.1589

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.2959

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
C[C@H](O)C1CCC1

> <i_rge_R1_i_sd_canvasUID>
161

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
C[C@H](O)C1CCC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
4b6355383d3eba09b2afbec7acf6e50bf038997c13e1ed7ef282450e

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-44.1507744436094

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.66107084503165

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.64940725543875

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0254440067368478

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.7455031128397

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
29.8438986467054

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.2120623810492

> <r_psp_Lig_Strain_Energy>
6.43546478810504

> <r_psp_Lig_Strain_Coulomb>
0.425836732849074

> <r_psp_Lig_Strain_Covalent>
2.64960812355174

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.414738691010851

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.429638760287602

> <r_psp_Lig_Strain_vdW>
3.374920000981

> <r_psp_Ligand_Energy>
27.2598733795899

> <r_psp_Ligand_Coulomb>
-5.49542163039389

> <r_psp_Ligand_Covalent>
34.3611341995637

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.27361513973805

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.9123481673554

> <r_psp_Ligand_vdW>
10.5801241175135

> <r_psp_Complex_Energy>
-34112.1419417978

> <r_psp_Complex_Coulomb>
-26470.0723064184

> <r_psp_Complex_Covalent>
4427.41706727641

> <r_psp_Complex_Hbond>
-550.123049089918

> <r_psp_Complex_Lipo>
-2177.54375059006

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5186.62022988324

> <r_psp_Complex_vdW>
-4058.94713910503

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.5862392316631

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.08690757791919

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0254440067366204

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.1602418038456

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
30.2735374069953

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.5869823820349

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.76603097774438

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.64904646661656

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.4650566350785

> <r_i_glide_lipo>
-5.28000350345001

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.91750725694991

> <r_i_glide_erotb>
0.980271845831755

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
657

> <s_rge_R1_s_st_Chirality_1>
2_S_3_4_1_11

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   340.464

> <r_qp_dipole>
     7.209

> <r_qp_SASA>
   657.518

> <r_qp_FOSA>
   453.628

> <r_qp_FISA>
    40.237

> <r_qp_PISA>
   163.653

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1169.142

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0444554

> <r_qp_ACxDN^.5/SA>
   0.0069902

> <r_qp_glob>
   0.8162737

> <r_qp_QPpolrz>
    38.987

> <r_qp_QPlogPC16>
    10.969

> <r_qp_QPlogPoct>
    17.466

> <r_qp_QPlogPw>
     7.716

> <r_qp_QPlogPo/w>
     4.963

> <r_qp_QPlogS>
    -6.057

> <r_qp_CIQPlogS>
    -4.966

> <r_qp_QPlogHERG>
    -5.285

> <r_qp_QPPCaco>
  4114.680

> <r_qp_QPlogBB>
    -0.140

> <r_qp_QPPMDCK>
  2282.310

> <r_qp_QPlogKp>
    -1.205

> <r_qp_IP(eV)>
     8.402

> <r_qp_EA(eV)>
     0.480

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.864

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    54.076

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0186446941717892

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,10872246
                    3D
 Structure written by MMmdl.
 45 48  0  0  1  0            999 V2000
   -3.3104   -1.6982    0.0226 C   0  0  0  0  0  0
   -2.2535   -0.7835   -0.0462 C   0  0  0  0  0  0
   -0.8853   -1.1817   -0.0298 C   0  0  0  0  0  0
   -0.6005   -2.5571    0.0708 C   0  0  0  0  0  0
   -1.6495   -3.4717    0.1412 C   0  0  0  0  0  0
   -2.9744   -3.0479    0.1165 C   0  0  0  0  0  0
   -0.0772    0.0171   -0.1150 C   0  0  0  0  0  0
   -0.9783    1.0948   -0.1735 C   0  0  0  0  0  0
   -2.2587    0.5860   -0.1418 N   0  0  0  0  0  0
   -0.7220    2.5044   -0.3735 C   0  0  0  0  0  0
   -1.6046    3.3255    0.2300 N   0  0  0  0  0  0
    0.2387    2.8973   -1.0370 O   0  0  0  0  0  0
   -1.5816    4.7888    0.1809 C   0  0  0  0  0  0
   -1.9460    5.4031   -1.1973 C   0  0  0  0  0  0
   -1.9643    6.9449   -1.2029 C   0  0  0  0  0  0
   -2.8121    7.5250   -0.0592 C   0  0  0  0  0  0
   -2.3524    6.9859    1.3045 C   0  0  0  0  0  0
   -2.3515    5.4454    1.3519 C   0  0  0  0  0  0
   -4.3431   -1.3824    0.0058 H   0  0  0  0  0  0
    0.4182   -2.9131    0.0966 H   0  0  0  0  0  0
   -1.4308   -4.5269    0.2175 H   0  0  0  0  0  0
   -3.7627   -3.7842    0.1733 H   0  0  0  0  0  0
   -3.0703    1.1836   -0.2011 H   0  0  0  0  0  0
   -2.3918    2.9124    0.7077 H   0  0  0  0  0  0
   -0.5420    5.0803    0.3530 H   0  0  0  0  0  0
   -1.2546    5.0541   -1.9655 H   0  0  0  0  0  0
   -2.9391    5.0547   -1.4853 H   0  0  0  0  0  0
   -0.9422    7.3173   -1.1183 H   0  0  0  0  0  0
   -2.3383    7.3069   -2.1614 H   0  0  0  0  0  0
   -2.7515    8.6139   -0.0669 H   0  0  0  0  0  0
   -3.8626    7.2756   -0.2175 H   0  0  0  0  0  0
   -1.3478    7.3539    1.5189 H   0  0  0  0  0  0
   -2.9933    7.3802    2.0940 H   0  0  0  0  0  0
   -3.3895    5.1100    1.3233 H   0  0  0  0  0  0
   -1.9390    5.1155    2.3066 H   0  0  0  0  0  0
    5.5065    0.1080   -0.0300 O   0  0  0  0  0  0
    4.1376    0.0872   -0.0529 C   0  0  0  0  0  0
    3.3832    1.0993    0.5445 C   0  0  0  0  0  0
    2.0245    1.0954    0.5332 N   0  0  0  0  0  0
    1.4250    0.0515   -0.1033 C   0  0  0  0  0  0
    2.0737   -0.9825   -0.7062 N   0  0  0  0  0  0
    3.4321   -0.9468   -0.6732 C   0  0  0  0  0  0
    3.8601    1.9301    1.0436 H   0  0  0  0  0  0
    3.9474   -1.7650   -1.1545 H   0  0  0  0  0  0
    5.9012   -0.6439   -0.4773 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 42  2  0  0  0
 38 39  2  0  0  0
 38 43  1  0  0  0
 39 40  1  0  0  0
 40 41  2  0  0  0
 41 42  1  0  0  0
 42 44  1  0  0  0
M  END
> <s_m_entry_id>
7300

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34114.2765130815

> <r_psp_Prime_Solv_GB>
-5184.95554577462

> <r_psp_Prime_Coulomb>
-26481.9039208209

> <r_psp_Prime_vdW>
-4051.96295447852

> <r_psp_Prime_Covalent>
4424.74849148501

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.78505544927

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.164994055652

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.857833476794

> <r_psp_Prime_Bond_SGB>
49983.1201982229

> <r_psp_Prime_Angle_Covalent>
2221.83385881477

> <r_psp_Prime_Angle_SGB>
-21659.0533690878

> <r_psp_Prime_Torsion_Covalent>
1735.05679919345

> <r_psp_Prime_NB14_LJ>
4247.57109777822

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25550.6777137431

> <r_psp_Prime_NB14_SGB>
-15620.5796329864

> <r_psp_Prime_NBShort_LJ>
-7884.90920301728

> <r_psp_Prime_NBShort_Lipo>
-2173.78505544927

> <r_psp_Prime_NBShort_Elec>
-53051.3308989845

> <r_psp_Prime_NBShort_SGB>
18023.9114238005

> <r_psp_Prime_NBLong_LJ>
-414.624849239457

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.74926442056

> <r_psp_Prime_NBLong_SGB>
-1161.56642889867

> <r_psp_Prime_Self_SGB>
-34750.7877368252

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
224

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKG5bY0hdMyluW2NIXWMzW09IXSljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
0.2552

> <r_epik_Ionization_Penalty>
  0.0811

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0811

> <r_epik_State_Penalty>
  0.0719

> <r_epik_Charging_Adjusted_Penalty>
0.0718541271146071

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
46.805853

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,10872246-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
527

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.72594413656246

> <r_i_glide_ligand_efficiency>
-0.349037765462498

> <r_i_glide_ligand_efficiency_sa>
-1.02059261642347

> <r_i_glide_ligand_efficiency_ln>
-2.06831025580969

> <r_i_glide_gscore>
-8.79784413656246

> <r_i_glide_evdw>
-47.1044883728027

> <r_i_glide_ecoul>
-2.14521384239197

> <r_i_glide_energy>
-49.2497022151947

> <r_i_glide_einternal>
5.28955507278442

> <r_i_glide_emodel>
-71.239368666678

> <i_i_glide_confnum>
23

> <i_i_glide_posenum>
21

> <r_i_glide_eff_state_penalty>
0.0719

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
10872246

> <s_rge_R1_s_m_title>
10872246

> <s_rge_R1_s_m_entry_id>
16357

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.219

> <s_rge_R1_s_m_smiles>
[*]c1ncc(cn1)O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
146

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
219

> <r_rge_R1_r_sd_MW>
96.0874

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
3

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
46.01

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.2161

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Oc1cncnc1

> <i_rge_R1_i_sd_canvasUID>
164

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Oc1cncnc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
aa9f1b1b9af5efe1311da7ca868c46056745172e7da2ac286752b7b7

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-36.7876709409393

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.12659978749798

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.25260594830252

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0673889724711216

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.0636737024865

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
35.0871353098119

> <r_psp_MMGBSA_dG_Bind_vdW>
-50.8697497365101

> <r_psp_Lig_Strain_Energy>
6.69225143635956

> <r_psp_Lig_Strain_Coulomb>
1.96807431121085

> <r_psp_Lig_Strain_Covalent>
6.25280681641785

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.00590260479427518

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.731758787761891

> <r_psp_Lig_Strain_vdW>
-0.802773508301524

> <r_psp_Ligand_Energy>
17.7621985932191

> <r_psp_Ligand_Coulomb>
-17.8615070904136

> <r_psp_Ligand_Covalent>
28.0893597152998

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.19674940930307

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-13.4909007218465

> <r_psp_Ligand_vdW>
22.2219960994826

> <r_psp_Complex_Energy>
-34114.2765130815

> <r_psp_Complex_Coulomb>
-26481.9039208209

> <r_psp_Complex_Covalent>
4424.74849148501

> <r_psp_Complex_Hbond>
-550.164994055652

> <r_psp_Complex_Lipo>
-2173.78505544927

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5184.95554577462

> <r_psp_Complex_vdW>
-4051.96295447852

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-43.4799223772497

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-7.09467409874924

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.00020086811400688

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0673889724708943

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.0695763072758

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
35.8188940975751

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.0669762282132

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.47150683763757

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.20726025645636

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.71978045053946

> <r_i_glide_lipo>
-4.39201883927739

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.39641440456648

> <r_i_glide_erotb>
0.66759560228034

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
658

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   336.393

> <r_qp_dipole>
     4.542

> <r_qp_SASA>
   639.899

> <r_qp_FOSA>
   237.371

> <r_qp_FISA>
   123.452

> <r_qp_PISA>
   279.075

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1098.710

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.250

> <r_qp_dip^2/V>
   0.0187738

> <r_qp_ACxDN^.5/SA>
   0.0142105

> <r_qp_glob>
   0.8047155

> <r_qp_QPpolrz>
    38.555

> <r_qp_QPlogPC16>
    11.917

> <r_qp_QPlogPoct>
    20.099

> <r_qp_QPlogPw>
    12.901

> <r_qp_QPlogPo/w>
     3.109

> <r_qp_QPlogS>
    -5.322

> <r_qp_CIQPlogS>
    -4.697

> <r_qp_QPlogHERG>
    -6.023

> <r_qp_QPPCaco>
   668.654

> <r_qp_QPlogBB>
    -0.888

> <r_qp_QPPMDCK>
   320.194

> <r_qp_QPlogKp>
    -2.524

> <r_qp_IP(eV)>
     8.300

> <r_qp_EA(eV)>
     0.601

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.338

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    95.718

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    90.167

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00480377993909693

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,11467680
                    3D
 Structure written by MMmdl.
 46 49  0  0  1  0            999 V2000
   -3.2950    1.7203    0.2689 C   0  0  0  0  0  0
   -2.2406    0.8069    0.1595 C   0  0  0  0  0  0
   -0.8757    1.2107    0.1269 C   0  0  0  0  0  0
   -0.5845    2.5838    0.2178 C   0  0  0  0  0  0
   -1.6315    3.4967    0.3298 C   0  0  0  0  0  0
   -2.9563    3.0706    0.3538 C   0  0  0  0  0  0
   -0.0755    0.0179    0.0042 C   0  0  0  0  0  0
   -0.9600   -1.0700   -0.0062 C   0  0  0  0  0  0
   -2.2423   -0.5645    0.0633 N   0  0  0  0  0  0
   -0.6792   -2.4828   -0.1719 C   0  0  0  0  0  0
   -1.6471   -3.3084    0.2754 N   0  0  0  0  0  0
    0.3780   -2.8771   -0.6661 O   0  0  0  0  0  0
   -1.6148   -4.7717    0.2322 C   0  0  0  0  0  0
   -2.6016   -5.4257    1.2293 C   0  0  0  0  0  0
   -2.5938   -6.9664    1.1877 C   0  0  0  0  0  0
   -2.7718   -7.5103   -0.2388 C   0  0  0  0  0  0
   -1.7115   -6.9334   -1.1905 C   0  0  0  0  0  0
   -1.6977   -5.3916   -1.1885 C   0  0  0  0  0  0
   -4.3274    1.4035    0.2903 H   0  0  0  0  0  0
    0.4371    2.9335    0.2038 H   0  0  0  0  0  0
   -1.4120    4.5521    0.3996 H   0  0  0  0  0  0
   -3.7426    3.8061    0.4417 H   0  0  0  0  0  0
   -3.0528   -1.1658    0.0409 H   0  0  0  0  0  0
   -2.5086   -2.8986    0.6042 H   0  0  0  0  0  0
   -0.6296   -5.0601    0.6079 H   0  0  0  0  0  0
   -2.3866   -5.0924    2.2458 H   0  0  0  0  0  0
   -3.6137   -5.0916    0.9947 H   0  0  0  0  0  0
   -1.6524   -7.3334    1.5994 H   0  0  0  0  0  0
   -3.3794   -7.3581    1.8349 H   0  0  0  0  0  0
   -2.7118   -8.5992   -0.2314 H   0  0  0  0  0  0
   -3.7689   -7.2614   -0.6052 H   0  0  0  0  0  0
   -0.7268   -7.3022   -0.8992 H   0  0  0  0  0  0
   -1.8836   -7.3003   -2.2031 H   0  0  0  0  0  0
   -2.6146   -5.0475   -1.6694 H   0  0  0  0  0  0
   -0.8685   -5.0447   -1.8062 H   0  0  0  0  0  0
    1.9557    1.7081   -2.0482 C   0  0  0  0  0  0
    2.2071    0.7184   -0.9348 C   0  0  0  0  0  0
    1.3837   -0.0060   -0.0720 C   0  0  0  0  0  0
    2.2485   -0.7645    0.7265 C   0  0  0  0  0  0
    3.5378   -0.4730    0.3246 C   0  0  0  0  0  0
    3.5118    0.4310   -0.6839 O   0  0  0  0  0  0
    0.8944    1.8081   -2.2748 H   0  0  0  0  0  0
    2.4505    1.4060   -2.9713 H   0  0  0  0  0  0
    2.3256    2.7008   -1.7918 H   0  0  0  0  0  0
    1.9620   -1.4496    1.5107 H   0  0  0  0  0  0
    4.5126   -0.8099    0.6445 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 41  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 39 45  1  0  0  0
 40 41  1  0  0  0
 40 46  1  0  0  0
M  END
> <s_m_entry_id>
7877

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34119.2279351387

> <r_psp_Prime_Solv_GB>
-5187.35322916731

> <r_psp_Prime_Coulomb>
-26474.071647417

> <r_psp_Prime_vdW>
-4054.05079085685

> <r_psp_Prime_Covalent>
4420.118588827

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.50189465357

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.116427883449

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.942084007755

> <r_psp_Prime_Bond_SGB>
49971.9620222239

> <r_psp_Prime_Angle_Covalent>
2224.30816391108

> <r_psp_Prime_Angle_SGB>
-21653.7548565276

> <r_psp_Prime_Torsion_Covalent>
1727.86834090816

> <r_psp_Prime_NB14_LJ>
4236.39676291185

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25577.572514307

> <r_psp_Prime_NB14_SGB>
-15627.2916055831

> <r_psp_Prime_NBShort_LJ>
-7875.89379831368

> <r_psp_Prime_NBShort_Lipo>
-2177.50189465357

> <r_psp_Prime_NBShort_Elec>
-53070.4762715933

> <r_psp_Prime_NBShort_SGB>
18026.2735117746

> <r_psp_Prime_NBLong_LJ>
-414.553755455018

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.8321098693

> <r_psp_Prime_NBLong_SGB>
-1163.01060874158

> <r_psp_Prime_Self_SGB>
-34741.5316923135

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
801

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKGMzW0NIM10pW2NIXVtjSF1vMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
33.686473

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,11467680-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1532

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.47747389376378

> <r_i_glide_ligand_efficiency>
-0.353228078906824

> <r_i_glide_ligand_efficiency_sa>
-1.0188860889684

> <r_i_glide_ligand_efficiency_ln>
-2.02904850870669

> <r_i_glide_gscore>
-8.47747389376378

> <r_i_glide_evdw>
-35.3998794555664

> <r_i_glide_ecoul>
-1.12614154815674

> <r_i_glide_energy>
-36.5260210037231

> <r_i_glide_einternal>
1.53199708461761

> <r_i_glide_emodel>
-54.3979300031962

> <i_i_glide_confnum>
23

> <i_i_glide_posenum>
365

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
11467680

> <s_rge_R1_s_m_title>
11467680

> <s_rge_R1_s_m_entry_id>
17255

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.653

> <s_rge_R1_s_m_smiles>
[*]c1c(C)occ1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
525

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
653

> <r_rge_R1_r_sd_MW>
82.1005

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
13.14

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.8518

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1ccco1

> <i_rge_R1_i_sd_canvasUID>
594

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1ccco1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
ff29b30e8c25c3ebceaf973ce70ea6168aa7287ca0dd60d65633f235

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-38.4024215306272

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.58591326234455

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.80198290950739

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0188228002677988

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.1290784295775

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.9900198580526

> <r_psp_MMGBSA_dG_Bind_vdW>
-40.4606098059176

> <r_psp_Lig_Strain_Energy>
6.14480917010066

> <r_psp_Lig_Strain_Coulomb>
-1.06600078777728

> <r_psp_Lig_Strain_Covalent>
3.80218377762071

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0272958613806136

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.464468489519206

> <r_psp_Lig_Strain_vdW>
2.97145355211867

> <r_psp_Ligand_Energy>
14.4255271256919

> <r_psp_Ligand_Coulomb>
-9.56992021165578

> <r_psp_Ligand_Covalent>
25.9100800960786

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.8481838865115

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.79146866277698

> <r_psp_Ligand_vdW>
9.72501979055759

> <r_psp_Complex_Energy>
-34119.2279351387

> <r_psp_Complex_Coulomb>
-26474.071647417

> <r_psp_Complex_Covalent>
4420.118588827

> <r_psp_Complex_Hbond>
-550.116427883449

> <r_psp_Complex_Lipo>
-2177.50189465357

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.35322916731

> <r_psp_Complex_vdW>
-4054.05079085685

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-44.5472307006785

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.51991247460683

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0188228002675714

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.1017825681915

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.5255513685352

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-43.4320633580405

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.60010089710947

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.4001513456642

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.19146164457844

> <r_i_glide_lipo>
-4.98166972693223

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.27651197405433

> <r_i_glide_erotb>
0.719623012224615

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1112

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   322.406

> <r_qp_dipole>
     6.573

> <r_qp_SASA>
   613.395

> <r_qp_FOSA>
   313.123

> <r_qp_FISA>
    45.870

> <r_qp_PISA>
   254.402

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1072.467

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0402839

> <r_qp_ACxDN^.5/SA>
   0.0069167

> <r_qp_glob>
   0.8260654

> <r_qp_QPpolrz>
    37.911

> <r_qp_QPlogPC16>
    10.724

> <r_qp_QPlogPoct>
    17.183

> <r_qp_QPlogPw>
     8.681

> <r_qp_QPlogPo/w>
     4.518

> <r_qp_QPlogS>
    -5.833

> <r_qp_CIQPlogS>
    -5.249

> <r_qp_QPlogHERG>
    -5.560

> <r_qp_QPPCaco>
  3638.459

> <r_qp_QPlogBB>
    -0.005

> <r_qp_QPPMDCK>
  1998.184

> <r_qp_QPlogKp>
    -1.277

> <r_qp_IP(eV)>
     8.183

> <r_qp_EA(eV)>
     0.438

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.774

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    56.406

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0250558763294017

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,11467680
                    3D
 Structure written by MMmdl.
 46 49  0  0  1  0            999 V2000
   -3.2932   -1.7090    0.1035 C   0  0  0  0  0  0
   -2.2422   -0.7881    0.0268 C   0  0  0  0  0  0
   -0.8745   -1.1845    0.0079 C   0  0  0  0  0  0
   -0.5774   -2.5576    0.0730 C   0  0  0  0  0  0
   -1.6213   -3.4777    0.1511 C   0  0  0  0  0  0
   -2.9485   -3.0590    0.1659 C   0  0  0  0  0  0
   -0.0789    0.0138   -0.0769 C   0  0  0  0  0  0
   -0.9687    1.0963   -0.0949 C   0  0  0  0  0  0
   -2.2495    0.5849   -0.0487 N   0  0  0  0  0  0
   -0.6949    2.5098   -0.2532 C   0  0  0  0  0  0
   -1.6365    3.3272    0.2601 N   0  0  0  0  0  0
    0.3335    2.9108   -0.7999 O   0  0  0  0  0  0
   -1.6044    4.7909    0.2368 C   0  0  0  0  0  0
   -1.7871    5.4298   -1.1659 C   0  0  0  0  0  0
   -1.7988    6.9713   -1.1461 C   0  0  0  0  0  0
   -2.7875    7.5359   -0.1133 C   0  0  0  0  0  0
   -2.5088    6.9729    1.2897 C   0  0  0  0  0  0
   -2.5163    5.4319    1.3107 C   0  0  0  0  0  0
   -4.3276   -1.3979    0.1151 H   0  0  0  0  0  0
    0.4460   -2.9026    0.0661 H   0  0  0  0  0  0
   -1.3969   -4.5332    0.2019 H   0  0  0  0  0  0
   -3.7321   -3.8000    0.2279 H   0  0  0  0  0  0
   -3.0624    1.1829   -0.0784 H   0  0  0  0  0  0
   -2.4766    2.9119    0.6344 H   0  0  0  0  0  0
   -0.5944    5.0742    0.5452 H   0  0  0  0  0  0
   -1.0040    5.0905   -1.8453 H   0  0  0  0  0  0
   -2.7361    5.0920   -1.5850 H   0  0  0  0  0  0
   -0.7952    7.3354   -0.9204 H   0  0  0  0  0  0
   -2.0417    7.3528   -2.1385 H   0  0  0  0  0  0
   -2.7255    8.6247   -0.0962 H   0  0  0  0  0  0
   -3.8087    7.2924   -0.4107 H   0  0  0  0  0  0
   -1.5399    7.3342    1.6384 H   0  0  0  0  0  0
   -3.2459    7.3560    1.9965 H   0  0  0  0  0  0
   -3.5429    5.1012    1.1439 H   0  0  0  0  0  0
   -2.2298    5.0845    2.3046 H   0  0  0  0  0  0
    4.2355    1.8704    1.0965 C   0  0  0  0  0  0
    3.3473    0.8640    0.4084 C   0  0  0  0  0  0
    3.5802   -0.2396   -0.3962 C   0  0  0  0  0  0
    2.3319   -0.7655   -0.7289 C   0  0  0  0  0  0
    1.3787    0.0410   -0.1240 C   0  0  0  0  0  0
    2.0085    1.0214    0.5773 O   0  0  0  0  0  0
    5.2910    1.6781    0.9036 H   0  0  0  0  0  0
    4.0961    1.8545    2.1775 H   0  0  0  0  0  0
    4.0261    2.8851    0.7577 H   0  0  0  0  0  0
    4.5427   -0.6190   -0.7055 H   0  0  0  0  0  0
    2.1431   -1.6322   -1.3447 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 41  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 38 45  1  0  0  0
 39 40  2  0  0  0
 39 46  1  0  0  0
 40 41  1  0  0  0
M  END
> <s_m_entry_id>
7931

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34129.2679162978

> <r_psp_Prime_Solv_GB>
-5187.95759221712

> <r_psp_Prime_Coulomb>
-26479.2574125272

> <r_psp_Prime_vdW>
-4056.27021112481

> <r_psp_Prime_Covalent>
4416.36080007245

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.75393077652

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.137035736987

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.074246129951

> <r_psp_Prime_Bond_SGB>
49972.6738568084

> <r_psp_Prime_Angle_Covalent>
2222.93505234791

> <r_psp_Prime_Angle_SGB>
-21656.5644529281

> <r_psp_Prime_Torsion_Covalent>
1726.35150159459

> <r_psp_Prime_NB14_LJ>
4236.54899876875

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25560.2279137395

> <r_psp_Prime_NB14_SGB>
-15623.3394252232

> <r_psp_Prime_NBShort_LJ>
-7878.20075120239

> <r_psp_Prime_NBShort_Lipo>
-2175.75393077652

> <r_psp_Prime_NBShort_Elec>
-53057.739242618

> <r_psp_Prime_NBShort_SGB>
18024.2389720461

> <r_psp_Prime_NBLong_LJ>
-414.618458691167

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.25391635125

> <r_psp_Prime_NBLong_SGB>
-1163.69560508723

> <r_psp_Prime_Self_SGB>
-34741.2709378331

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
855

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKG8zKVtjSF1bY0hdYzNbQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
31.440015

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,11467680-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1534

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.17387569850546

> <r_i_glide_ligand_efficiency>
-0.340578154104394

> <r_i_glide_ligand_efficiency_sa>
-0.982397391785601

> <r_i_glide_ligand_efficiency_ln>
-1.95638352936796

> <r_i_glide_gscore>
-8.17387569850546

> <r_i_glide_evdw>
-36.6929244995117

> <r_i_glide_ecoul>
-0.937606394290924

> <r_i_glide_energy>
-37.6305308938026

> <r_i_glide_einternal>
1.82951998710632

> <r_i_glide_emodel>
-53.3632282433058

> <i_i_glide_confnum>
37

> <i_i_glide_posenum>
193

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
11467680

> <s_rge_R1_s_m_title>
11467680

> <s_rge_R1_s_m_entry_id>
17257

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.653

> <s_rge_R1_s_m_smiles>
[*]c1ccc(o1)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
525

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
653

> <r_rge_R1_r_sd_MW>
82.1005

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
13.14

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.8518

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1ccco1

> <i_rge_R1_i_sd_canvasUID>
594

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1ccco1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
249d05be63a71eaf2cbdad7a977dbee409b9715e2691b846a19b710a

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-40.8559357616323

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.12516883726857

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.88924403394503

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0394306538056526

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.933374873091

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.6820164847995

> <r_psp_MMGBSA_dG_Bind_vdW>
-43.3292219161153

> <r_psp_Lig_Strain_Energy>
3.4850852523048

> <r_psp_Lig_Strain_Coulomb>
0.233118474782401

> <r_psp_Lig_Strain_Covalent>
1.88944490205786

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0395614473514676

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.15008841357988

> <r_psp_Lig_Strain_vdW>
1.55217173639592

> <r_psp_Ligand_Energy>
6.83906019764827

> <r_psp_Ligand_Coulomb>
-16.2164297469636

> <r_psp_Ligand_Covalent>
24.0650302170911

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.29592356594653

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.087828339327

> <r_psp_Ligand_vdW>
10.3742116327944

> <r_psp_Complex_Energy>
-34129.2679162978

> <r_psp_Complex_Coulomb>
-26479.2574125272

> <r_psp_Complex_Covalent>
4416.36080007245

> <r_psp_Complex_Hbond>
-550.137035736987

> <r_psp_Complex_Lipo>
-2175.75393077652

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.95759221712

> <r_psp_Complex_vdW>
-4056.27021112481

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-44.3410210138827

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.3582873120904

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0394306538054252

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.8938134257346

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.8321048983817

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-44.8813936525157

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.70233065673468

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.55349598510202

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.77870018448992

> <r_i_glide_lipo>
-4.60329000829958

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.31492151831126

> <r_i_glide_erotb>
0.719623012224615

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1624

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   322.406

> <r_qp_dipole>
     5.979

> <r_qp_SASA>
   635.858

> <r_qp_FOSA>
   329.528

> <r_qp_FISA>
    45.445

> <r_qp_PISA>
   260.885

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1097.213

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0325866

> <r_qp_ACxDN^.5/SA>
   0.0066723

> <r_qp_glob>
   0.8090934

> <r_qp_QPpolrz>
    38.964

> <r_qp_QPlogPC16>
    10.997

> <r_qp_QPlogPoct>
    17.396

> <r_qp_QPlogPw>
     8.776

> <r_qp_QPlogPo/w>
     4.679

> <r_qp_QPlogS>
    -6.234

> <r_qp_CIQPlogS>
    -5.249

> <r_qp_QPlogHERG>
    -5.865

> <r_qp_QPPCaco>
  3672.374

> <r_qp_QPlogBB>
    -0.020

> <r_qp_QPPMDCK>
  2018.323

> <r_qp_QPlogKp>
    -1.246

> <r_qp_IP(eV)>
     8.016

> <r_qp_EA(eV)>
     0.561

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.836

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    55.023

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0106737822316438

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,11467682
                    3D
 Structure written by MMmdl.
 46 49  0  0  1  0            999 V2000
   -3.3175    1.7556    0.3292 C   0  0  0  0  0  0
   -2.2569    0.8470    0.2420 C   0  0  0  0  0  0
   -0.8949    1.2595    0.2184 C   0  0  0  0  0  0
   -0.6113    2.6348    0.2883 C   0  0  0  0  0  0
   -1.6647    3.5431    0.3761 C   0  0  0  0  0  0
   -2.9873    3.1092    0.3957 C   0  0  0  0  0  0
   -0.0865    0.0716    0.1238 C   0  0  0  0  0  0
   -0.9616   -1.0225    0.1009 C   0  0  0  0  0  0
   -2.2482   -0.5257    0.1585 N   0  0  0  0  0  0
   -0.6624   -2.4314   -0.0639 C   0  0  0  0  0  0
   -1.6473   -3.2712    0.3155 N   0  0  0  0  0  0
    0.4242   -2.8110   -0.5030 O   0  0  0  0  0  0
   -1.6003   -4.7332    0.2460 C   0  0  0  0  0  0
   -2.6363   -5.4149    1.1719 C   0  0  0  0  0  0
   -2.6141   -6.9544    1.0989 C   0  0  0  0  0  0
   -2.7063   -7.4697   -0.3463 C   0  0  0  0  0  0
   -1.5989   -6.8653   -1.2241 C   0  0  0  0  0  0
   -1.5989   -5.3240   -1.1896 C   0  0  0  0  0  0
   -4.3482    1.4330    0.3450 H   0  0  0  0  0  0
    0.4092    2.9885    0.2756 H   0  0  0  0  0  0
   -1.4519    4.6008    0.4307 H   0  0  0  0  0  0
   -3.7788    3.8412    0.4646 H   0  0  0  0  0  0
   -3.0544   -1.1326    0.1313 H   0  0  0  0  0  0
   -2.5297   -2.8737    0.6011 H   0  0  0  0  0  0
   -0.6355   -5.0223    0.6710 H   0  0  0  0  0  0
   -2.4816   -5.1016    2.2055 H   0  0  0  0  0  0
   -3.6357   -5.0825    0.8865 H   0  0  0  0  0  0
   -1.6949   -7.3239    1.5562 H   0  0  0  0  0  0
   -3.4326   -7.3649    1.6915 H   0  0  0  0  0  0
   -2.6373   -8.5580   -0.3578 H   0  0  0  0  0  0
   -3.6829   -7.2206   -0.7641 H   0  0  0  0  0  0
   -0.6293   -7.2323   -0.8843 H   0  0  0  0  0  0
   -1.7097   -7.2127   -2.2519 H   0  0  0  0  0  0
   -2.4906   -4.9765   -1.7136 H   0  0  0  0  0  0
   -0.7399   -4.9582   -1.7533 H   0  0  0  0  0  0
    1.7022    1.3108   -2.1824 C   0  0  0  0  0  0
    2.1936    0.6392   -0.9174 C   0  0  0  0  0  0
    3.5485    0.4031   -0.6335 C   0  0  0  0  0  0
    3.7678   -0.2659    0.5592 C   0  0  0  0  0  0
    2.2874   -0.6640    1.3511 S   0  0  0  0  0  0
    1.3723    0.0670    0.0628 C   0  0  0  0  0  0
    2.3980    1.1764   -3.0110 H   0  0  0  0  0  0
    1.5555    2.3817   -2.0426 H   0  0  0  0  0  0
    0.7541    0.8930   -2.5222 H   0  0  0  0  0  0
    4.3512    0.7243   -1.2809 H   0  0  0  0  0  0
    4.7147   -0.5477    0.9954 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 41  2  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 45  1  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 40 41  1  0  0  0
M  END
> <s_m_entry_id>
8043

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34124.5709480844

> <r_psp_Prime_Solv_GB>
-5193.85120025259

> <r_psp_Prime_Coulomb>
-26473.9606365843

> <r_psp_Prime_vdW>
-4050.62252115953

> <r_psp_Prime_Covalent>
4420.15872656665

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.94117169692

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.101540103566

> <r_psp_Prime_Packing>
-55.8447132938143

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.010214768455

> <r_psp_Prime_Bond_SGB>
49974.7420725507

> <r_psp_Prime_Angle_Covalent>
2229.37390256916

> <r_psp_Prime_Angle_SGB>
-21653.1813286847

> <r_psp_Prime_Torsion_Covalent>
1722.77460922903

> <r_psp_Prime_NB14_LJ>
4236.64320413566

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25586.5600853234

> <r_psp_Prime_NB14_SGB>
-15633.9643625164

> <r_psp_Prime_NBShort_LJ>
-7872.05424280928

> <r_psp_Prime_NBShort_Lipo>
-2179.94117169692

> <r_psp_Prime_NBShort_Elec>
-53077.2035336027

> <r_psp_Prime_NBShort_SGB>
18030.8711749126

> <r_psp_Prime_NBLong_LJ>
-415.211482485906

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.68281169505

> <r_psp_Prime_NBLong_SGB>
-1168.93062717176

> <r_psp_Prime_Self_SGB>
-34743.388129343

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
967

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11jMVtjSF1bY0hdc2MxLWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
33.287276

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,11467682-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1538

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.85024611202025

> <r_i_glide_ligand_efficiency>
-0.368760254667511

> <r_i_glide_ligand_efficiency_sa>
-1.06368863655452

> <r_i_glide_ligand_efficiency_ln>
-2.11827000593796

> <r_i_glide_gscore>
-8.85024611202025

> <r_i_glide_evdw>
-38.2342720031738

> <r_i_glide_ecoul>
-0.198383539915085

> <r_i_glide_energy>
-38.4326555430889

> <r_i_glide_einternal>
0.792531728744507

> <r_i_glide_emodel>
-55.9122963090834

> <i_i_glide_confnum>
20

> <i_i_glide_posenum>
370

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
11467682

> <s_rge_R1_s_m_title>
11467682

> <s_rge_R1_s_m_entry_id>
17261

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.654

> <s_rge_R1_s_m_smiles>
[*]c1c(C)ccs1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
526

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
654

> <r_rge_R1_r_sd_MW>
98.1661

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
28.24

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.6136

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1ccsc1

> <i_rge_R1_i_sd_canvasUID>
595

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1ccsc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
ccba12abeda5d44bd3fee4610c6fcc3c27f84bb4a01cc57b5ddb855d

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-37.5278995307453

> <r_psp_MMGBSA_dG_Bind_Coulomb>
0.256914161807799

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.03628605820631

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00393502038468796

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.4753330443832

> <r_psp_MMGBSA_dG_Bind_Packing>
-7.08666054052287e-005

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
18.323531128096

> <r_psp_MMGBSA_dG_Bind_vdW>
-35.6652919473795

> <r_psp_Lig_Strain_Energy>
9.11399549864777

> <r_psp_Lig_Strain_Coulomb>
1.24666244586462

> <r_psp_Lig_Strain_Covalent>
5.03648692631937

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.661844548459143

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.101969057591432

> <r_psp_Lig_Strain_vdW>
2.27097063559604

> <r_psp_Ligand_Energy>
8.20799218012311

> <r_psp_Ligand_Coulomb>
-15.3017368030967

> <r_psp_Ligand_Covalent>
24.7159146870296

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-3.94120631505804

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-5.62295101809552

> <r_psp_Ligand_vdW>
8.35797162934368

> <r_psp_Complex_Energy>
-34124.5709480844

> <r_psp_Complex_Coulomb>
-26473.9606365843

> <r_psp_Complex_Covalent>
4420.15872656665

> <r_psp_Complex_Hbond>
-550.101540103566

> <r_psp_Complex_Lipo>
-2179.94117169692

> <r_psp_Complex_Packing>
-55.8447132938143

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5193.85120025259

> <r_psp_Complex_vdW>
-4050.62252115953

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-46.6418950293446

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-0.989748284097004

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00393502038446059

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.1371775928374

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-7.08666054549667e-005

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
18.4255001856891

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-37.9362625829799

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.56366248044772

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.34549372067158

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.982148400807

> <r_i_glide_lipo>
-5.36165150722714

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.20746975929607

> <r_i_glide_erotb>
0.660346285648908

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
495

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   338.467

> <r_qp_dipole>
     6.167

> <r_qp_SASA>
   641.603

> <r_qp_FOSA>
   307.850

> <r_qp_FISA>
    46.750

> <r_qp_PISA>
   249.086

> <r_qp_WPSA>
    37.917

> <r_qp_volume>
  1116.958

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0340446

> <r_qp_ACxDN^.5/SA>
   0.0055105

> <r_qp_glob>
   0.8114399

> <r_qp_QPpolrz>
    39.641

> <r_qp_QPlogPC16>
    11.383

> <r_qp_QPlogPoct>
    17.573

> <r_qp_QPlogPw>
     8.239

> <r_qp_QPlogPo/w>
     5.122

> <r_qp_QPlogS>
    -6.654

> <r_qp_CIQPlogS>
    -5.755

> <r_qp_QPlogHERG>
    -5.771

> <r_qp_QPPCaco>
  3569.171

> <r_qp_QPlogBB>
     0.063

> <r_qp_QPPMDCK>
  3157.339

> <r_qp_QPlogKp>
    -1.312

> <r_qp_IP(eV)>
     8.333

> <r_qp_EA(eV)>
     0.587

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.976

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    48.287

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00366430174580071

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,11467682
                    3D
 Structure written by MMmdl.
 46 49  0  0  1  0            999 V2000
   -3.2757   -1.7020    0.2247 C   0  0  0  0  0  0
   -2.2305   -0.7787    0.1085 C   0  0  0  0  0  0
   -0.8650   -1.1726    0.0240 C   0  0  0  0  0  0
   -0.5631   -2.5458    0.0650 C   0  0  0  0  0  0
   -1.6009   -3.4684    0.1827 C   0  0  0  0  0  0
   -2.9267   -3.0520    0.2605 C   0  0  0  0  0  0
   -0.0760    0.0284   -0.0892 C   0  0  0  0  0  0
   -0.9656    1.1105   -0.0458 C   0  0  0  0  0  0
   -2.2427    0.5950    0.0482 N   0  0  0  0  0  0
   -0.6927    2.5287   -0.1786 C   0  0  0  0  0  0
   -1.6711    3.3417    0.2701 N   0  0  0  0  0  0
    0.3686    2.9389   -0.6506 O   0  0  0  0  0  0
   -1.6448    4.8058    0.2489 C   0  0  0  0  0  0
   -1.7174    5.4450   -1.1638 C   0  0  0  0  0  0
   -1.7311    6.9864   -1.1440 C   0  0  0  0  0  0
   -2.7985    7.5507   -0.1924 C   0  0  0  0  0  0
   -2.6354    6.9844    1.2272 C   0  0  0  0  0  0
   -2.6435    5.4431    1.2448 C   0  0  0  0  0  0
   -4.3089   -1.3928    0.2865 H   0  0  0  0  0  0
    0.4594   -2.8882    0.0069 H   0  0  0  0  0  0
   -1.3728   -4.5237    0.2142 H   0  0  0  0  0  0
   -3.7052   -3.7951    0.3516 H   0  0  0  0  0  0
   -3.0573    1.1911    0.0659 H   0  0  0  0  0  0
   -2.5349    2.9229    0.5810 H   0  0  0  0  0  0
   -0.6644    5.0925    0.6386 H   0  0  0  0  0  0
   -0.8835    5.1072   -1.7805 H   0  0  0  0  0  0
   -2.6300    5.1063   -1.6566 H   0  0  0  0  0  0
   -0.7485    7.3503   -0.8394 H   0  0  0  0  0  0
   -1.8946    7.3679   -2.1526 H   0  0  0  0  0  0
   -2.7359    8.6393   -0.1674 H   0  0  0  0  0  0
   -3.7930    7.3104   -0.5713 H   0  0  0  0  0  0
   -1.6986    7.3455    1.6547 H   0  0  0  0  0  0
   -3.4281    7.3664    1.8716 H   0  0  0  0  0  0
   -3.6524    5.1117    0.9935 H   0  0  0  0  0  0
   -2.4402    5.0938    2.2582 H   0  0  0  0  0  0
    4.7938    1.2799    0.9233 C   0  0  0  0  0  0
    3.6305    0.5955    0.2439 C   0  0  0  0  0  0
    2.2830    0.7645    0.5987 C   0  0  0  0  0  0
    1.3782    0.0709   -0.2013 C   0  0  0  0  0  0
    2.2055   -0.7803   -1.4675 S   0  0  0  0  0  0
    3.7314   -0.1992   -0.8922 C   0  0  0  0  0  0
    4.5050    2.2434    1.3445 H   0  0  0  0  0  0
    5.6045    1.4906    0.2253 H   0  0  0  0  0  0
    5.2028    0.6767    1.7338 H   0  0  0  0  0  0
    1.9713    1.3769    1.4320 H   0  0  0  0  0  0
    4.6361   -0.4731   -1.4145 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 41  2  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 45  1  0  0  0
 39 40  1  0  0  0
 40 41  1  0  0  0
 41 46  1  0  0  0
M  END
> <s_m_entry_id>
8048

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34130.1055822864

> <r_psp_Prime_Solv_GB>
-5186.29541665102

> <r_psp_Prime_Coulomb>
-26478.9261195974

> <r_psp_Prime_vdW>
-4059.38408954068

> <r_psp_Prime_Covalent>
4417.55007093225

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.69954557948

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.097947862554

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.570563067303

> <r_psp_Prime_Bond_SGB>
49967.85186231

> <r_psp_Prime_Angle_Covalent>
2226.98602225865

> <r_psp_Prime_Angle_SGB>
-21652.6309560597

> <r_psp_Prime_Torsion_Covalent>
1722.99348560629

> <r_psp_Prime_NB14_LJ>
4238.49729562725

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25561.5981932458

> <r_psp_Prime_NB14_SGB>
-15621.9013287301

> <r_psp_Prime_NBShort_LJ>
-7882.82913873842

> <r_psp_Prime_NBShort_Lipo>
-2176.69954557948

> <r_psp_Prime_NBShort_Elec>
-53058.741350128

> <r_psp_Prime_NBShort_SGB>
18019.9450770565

> <r_psp_Prime_NBLong_LJ>
-415.052246429509

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.21703728487

> <r_psp_Prime_NBLong_SGB>
-1160.7832423548

> <r_psp_Prime_Self_SGB>
-34738.776828873

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
972

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKHNbY0hdMylbY0hdYzNbQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
32.606543

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,11467682-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1537

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.4488660640015

> <r_i_glide_ligand_efficiency>
-0.352036086000062

> <r_i_glide_ligand_efficiency_sa>
-1.01544778645687

> <r_i_glide_ligand_efficiency_ln>
-2.02220134231681

> <r_i_glide_gscore>
-8.4488660640015

> <r_i_glide_evdw>
-40.3106994628906

> <r_i_glide_ecoul>
-1.4576929807663

> <r_i_glide_energy>
-41.7683924436569

> <r_i_glide_einternal>
2.98398518562317

> <r_i_glide_emodel>
-59.804432723894

> <i_i_glide_confnum>
13

> <i_i_glide_posenum>
118

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
11467682

> <s_rge_R1_s_m_title>
11467682

> <s_rge_R1_s_m_entry_id>
17260

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.654

> <s_rge_R1_s_m_smiles>
[*]c1cc(C)cs1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
526

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
654

> <r_rge_R1_r_sd_MW>
98.1661

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
28.24

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.6136

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1ccsc1

> <i_rge_R1_i_sd_canvasUID>
595

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1ccsc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
116788f982b5765601015ad2b27e126366f067c26320325734df28bd

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-44.6329889964036

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.78352056443691

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.52360227254849

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.000342779373113444

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.4978985623543

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.2988388554613

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.1736682181559

> <r_psp_Lig_Strain_Energy>
6.43020144127121

> <r_psp_Lig_Strain_Coulomb>
3.58835750999215

> <r_psp_Lig_Strain_Covalent>
2.5238031406605

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.129884232486943

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.35142658249053

> <r_psp_Lig_Strain_vdW>
1.53958314062217

> <r_psp_Ligand_Energy>
9.77844744378282

> <r_psp_Ligand_Coulomb>
-16.2267850899396

> <r_psp_Ligand_Covalent>
24.6199428382919

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.67701467964146

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-8.0424751438926

> <r_psp_Ligand_vdW>
11.1047795189646

> <r_psp_Complex_Energy>
-34130.1055822864

> <r_psp_Complex_Coulomb>
-26478.9261195974

> <r_psp_Complex_Covalent>
4417.55007093225

> <r_psp_Complex_Hbond>
-550.097947862554

> <r_psp_Complex_Lipo>
-2176.69954557948

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5186.29541665102

> <r_psp_Complex_vdW>
-4059.38408954068

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-51.0631904376278

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-7.37187807447117

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.000342779372886071

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.6277827948365

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
29.6502654379537

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.7132513587826

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.85970787485015

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.78956181227522

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.6827223412501

> <r_i_glide_lipo>
-4.71387385403445

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.16114957535648

> <r_i_glide_erotb>
0.660346285648908

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1161

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   338.467

> <r_qp_dipole>
     6.469

> <r_qp_SASA>
   650.208

> <r_qp_FOSA>
   328.215

> <r_qp_FISA>
    45.302

> <r_qp_PISA>
   239.689

> <r_qp_WPSA>
    37.003

> <r_qp_volume>
  1125.463

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0371841

> <r_qp_ACxDN^.5/SA>
   0.0054375

> <r_qp_glob>
   0.8047614

> <r_qp_QPpolrz>
    39.892

> <r_qp_QPlogPC16>
    11.385

> <r_qp_QPlogPoct>
    17.653

> <r_qp_QPlogPw>
     8.186

> <r_qp_QPlogPo/w>
     5.170

> <r_qp_QPlogS>
    -6.806

> <r_qp_CIQPlogS>
    -5.755

> <r_qp_QPlogHERG>
    -5.834

> <r_qp_QPPCaco>
  3683.853

> <r_qp_QPlogBB>
     0.067

> <r_qp_QPPMDCK>
  3229.660

> <r_qp_QPlogKp>
    -1.318

> <r_qp_IP(eV)>
     8.279

> <r_qp_EA(eV)>
     0.603

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.998

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    47.836

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00254569280238609

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,11472329
                    3D
 Structure written by MMmdl.
 46 48  0  0  1  0            999 V2000
   -3.4476   -1.2925    0.6966 C   0  0  0  0  0  0
   -2.2916   -0.5505    0.4298 C   0  0  0  0  0  0
   -1.0337   -1.1648    0.1626 C   0  0  0  0  0  0
   -0.9589   -2.5685    0.1600 C   0  0  0  0  0  0
   -2.1088   -3.3093    0.4272 C   0  0  0  0  0  0
   -3.3236   -2.6820    0.6904 C   0  0  0  0  0  0
   -0.0903   -0.1000   -0.0652 C   0  0  0  0  0  0
   -0.7713    1.1097    0.0851 C   0  0  0  0  0  0
   -2.0885    0.8102    0.3558 N   0  0  0  0  0  0
   -0.3089    2.4708   -0.0671 C   0  0  0  0  0  0
    1.0298    2.6033   -0.1241 N   0  0  0  0  0  0
   -1.0969    3.4170   -0.1291 O   0  0  0  0  0  0
    1.7730    3.8582   -0.2409 C   0  0  0  0  0  0
    1.6829    4.7938    0.9945 C   0  0  0  0  0  0
    2.5206    6.0803    0.8569 C   0  0  0  0  0  0
    3.9748    5.7902    0.4524 C   0  0  0  0  0  0
    4.0379    4.9567   -0.8376 C   0  0  0  0  0  0
    3.2276    3.6502   -0.7277 C   0  0  0  0  0  0
   -4.3976   -0.8198    0.8982 H   0  0  0  0  0  0
   -0.0269   -3.0735   -0.0460 H   0  0  0  0  0  0
   -2.0574   -4.3883    0.4288 H   0  0  0  0  0  0
   -4.1944   -3.2884    0.8920 H   0  0  0  0  0  0
   -2.7808    1.5344    0.4845 H   0  0  0  0  0  0
    1.5879    1.7694   -0.0085 H   0  0  0  0  0  0
    1.2952    4.4145   -1.0515 H   0  0  0  0  0  0
    0.6460    5.0667    1.1945 H   0  0  0  0  0  0
    2.0412    4.2527    1.8717 H   0  0  0  0  0  0
    2.0615    6.7298    0.1099 H   0  0  0  0  0  0
    2.5000    6.6370    1.7944 H   0  0  0  0  0  0
    4.5170    6.7269    0.3163 H   0  0  0  0  0  0
    4.4814    5.2574    1.2588 H   0  0  0  0  0  0
    3.6553    5.5494   -1.6700 H   0  0  0  0  0  0
    5.0763    4.7285   -1.0813 H   0  0  0  0  0  0
    3.7444    2.9974   -0.0221 H   0  0  0  0  0  0
    3.2339    3.1401   -1.6921 H   0  0  0  0  0  0
    4.1990   -0.0928   -0.4146 C   0  0  0  0  0  0
    3.3275   -0.3107    0.8322 C   0  0  2  0  0  0
    4.0098   -0.9535    1.7800 F   0  0  0  0  0  0
    2.0024   -1.0297    0.5229 C   0  0  0  0  0  0
    1.2380   -0.2329   -0.3802 O   0  0  0  0  0  0
    3.6779    0.5013   -1.1660 H   0  0  0  0  0  0
    4.4747   -1.0419   -0.8752 H   0  0  0  0  0  0
    5.1196    0.4335   -0.1610 H   0  0  0  0  0  0
    3.0980    0.6620    1.2693 H   0  0  0  0  0  0
    2.1956   -2.0000    0.0638 H   0  0  0  0  0  0
    1.4802   -1.2253    1.4633 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 41  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 44  1  0  0  0
 39 40  1  0  0  0
 39 45  1  0  0  0
 39 46  1  0  0  0
M  END
> <s_m_entry_id>
7745

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34107.8032686381

> <r_psp_Prime_Solv_GB>
-5196.37124671345

> <r_psp_Prime_Coulomb>
-26456.982454677

> <r_psp_Prime_vdW>
-4055.62712590046

> <r_psp_Prime_Covalent>
4421.90205902666

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2174.22649978882

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.245466597433

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.601691523124

> <r_psp_Prime_Bond_SGB>
49966.4642884736

> <r_psp_Prime_Angle_Covalent>
2223.7446628428

> <r_psp_Prime_Angle_SGB>
-21649.7411545435

> <r_psp_Prime_Torsion_Covalent>
1731.55570466073

> <r_psp_Prime_NB14_LJ>
4237.48506554167

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25565.3922272515

> <r_psp_Prime_NB14_SGB>
-15621.9963784883

> <r_psp_Prime_NBShort_LJ>
-7878.48895434921

> <r_psp_Prime_NBShort_Lipo>
-2174.22649978882

> <r_psp_Prime_NBShort_Elec>
-53041.3127698933

> <r_psp_Prime_NBShort_SGB>
18016.5565955423

> <r_psp_Prime_NBLong_LJ>
-414.62323709293

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.93808796475

> <r_psp_Prime_NBLong_SGB>
-1169.81247006326

> <r_psp_Prime_Self_SGB>
-34737.8421276344

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
669

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE9bQ0gyXVtDQEBIXShGKVtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
31.353358

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,11472329-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2419

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-7.65697280892306

> <r_i_glide_ligand_efficiency>
-0.332911861257524

> <r_i_glide_ligand_efficiency_sa>
-0.946757048441682

> <r_i_glide_ligand_efficiency_ln>
-1.85152545478841

> <r_i_glide_gscore>
-7.65697280892306

> <r_i_glide_evdw>
-36.8536224365234

> <r_i_glide_ecoul>
-0.898219883441925

> <r_i_glide_energy>
-37.7518423199654

> <r_i_glide_einternal>
5.11557626724243

> <r_i_glide_emodel>
-51.0332610259964

> <i_i_glide_confnum>
87

> <i_i_glide_posenum>
353

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
11472329

> <s_rge_R1_s_m_title>
11472329

> <s_rge_R1_s_m_entry_id>
17997

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.1009

> <s_rge_R1_s_m_smiles>
[*]OC[C@@H](F)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
835

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
1009

> <r_rge_R1_r_sd_MW>
78.0855

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
5

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.4201

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
C[C@H](F)CO

> <i_rge_R1_i_sd_canvasUID>
950

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
C[C@H](F)CO

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
88ea915a336b7596372db71a5a358af0211b50f04d9790adab14ef38

> <i_psp_number_heavy_atoms>
23

> <r_psp_MMGBSA_dG_Bind>
-38.5664918604525

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-0.814277612513251

> <r_psp_MMGBSA_dG_Bind_Covalent>
7.46607359626432

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.147861514252213

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.0906843039547

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
20.4107342195348

> <r_psp_MMGBSA_dG_Bind_vdW>
-43.3904762454426

> <r_psp_Lig_Strain_Energy>
10.9002258644693

> <r_psp_Lig_Strain_Coulomb>
3.30545274342018

> <r_psp_Lig_Strain_Covalent>
7.46627446437863

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0259196654400757

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.25640960246936

> <r_psp_Lig_Strain_vdW>
1.35898859369975

> <r_psp_Ligand_Energy>
26.0142639561995

> <r_psp_Ligand_Coulomb>
2.74763687851976

> <r_psp_Ligand_Covalent>
24.0294596089841

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.61118314738175

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.2302005703946

> <r_psp_Ligand_vdW>
11.078551186472

> <r_psp_Complex_Energy>
-34107.8032686381

> <r_psp_Complex_Coulomb>
-26456.982454677

> <r_psp_Complex_Covalent>
4421.90205902666

> <r_psp_Complex_Hbond>
-550.245466597433

> <r_psp_Complex_Lipo>
-2174.22649978882

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5196.37124671345

> <r_psp_Complex_vdW>
-4055.62712590046

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.4667177248775

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.11973035597111

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.147861514251986

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.1166039693899

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
21.6671438220055

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-44.7494648391471

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.67680399393272

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.51520599089908

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.32572743347134

> <r_i_glide_lipo>
-4.29284859221956

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.27262448189734

> <r_i_glide_erotb>
0.919613646506778

> <r_i_glide_esite>
-0.0336992769704878

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2166

> <s_rge_R1_s_st_Chirality_1>
2_S_3_4_1_9

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   318.390

> <r_qp_dipole>
     2.306

> <r_qp_SASA>
   582.337

> <r_qp_FOSA>
   302.536

> <r_qp_FISA>
    63.798

> <r_qp_PISA>
   174.384

> <r_qp_WPSA>
    41.619

> <r_qp_volume>
  1037.853

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0051253

> <r_qp_ACxDN^.5/SA>
   0.0078927

> <r_qp_glob>
   0.8512979

> <r_qp_QPpolrz>
    33.836

> <r_qp_QPlogPC16>
     9.734

> <r_qp_QPlogPoct>
    15.554

> <r_qp_QPlogPw>
     7.783

> <r_qp_QPlogPo/w>
     4.155

> <r_qp_QPlogS>
    -4.904

> <r_qp_CIQPlogS>
    -4.779

> <r_qp_QPlogHERG>
    -4.770

> <r_qp_QPPCaco>
  2459.827

> <r_qp_QPlogBB>
    -0.223

> <r_qp_QPPMDCK>
  2212.388

> <r_qp_QPlogKp>
    -1.601

> <r_qp_IP(eV)>
     8.470

> <r_qp_EA(eV)>
     0.602

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.522

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
    41.619

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    56.223

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.0995557657137357

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,11472453
                    3D
 Structure written by MMmdl.
 46 48  0  0  1  0            999 V2000
   -3.3347    1.6188    0.0280 C   0  0  0  0  0  0
   -2.2572    0.7259    0.0245 C   0  0  0  0  0  0
   -0.9025    1.1578   -0.0047 C   0  0  0  0  0  0
   -0.6438    2.5395   -0.0338 C   0  0  0  0  0  0
   -1.7130    3.4334   -0.0323 C   0  0  0  0  0  0
   -3.0285    2.9794   -0.0012 C   0  0  0  0  0  0
   -0.0645   -0.0152    0.0059 C   0  0  0  0  0  0
   -0.9261   -1.1226    0.0246 C   0  0  0  0  0  0
   -2.2223   -0.6467    0.0440 N   0  0  0  0  0  0
   -0.5968   -2.5386    0.0257 C   0  0  0  0  0  0
   -1.6560   -3.3749    0.0147 N   0  0  0  0  0  0
    0.5712   -2.9285    0.0302 O   0  0  0  0  0  0
   -1.6076   -4.8393    0.0090 C   0  0  0  0  0  0
   -2.2164   -5.4620    1.2902 C   0  0  0  0  0  0
   -2.2581   -7.0027    1.2707 C   0  0  0  0  0  0
   -2.9300   -7.5494    0.0008 C   0  0  0  0  0  0
   -2.2615   -6.9937   -1.2669 C   0  0  0  0  0  0
   -2.2191   -5.4526   -1.2751 C   0  0  0  0  0  0
   -4.3597    1.2790    0.0501 H   0  0  0  0  0  0
    0.3704    2.9103   -0.0592 H   0  0  0  0  0  0
   -1.5176    4.4956   -0.0560 H   0  0  0  0  0  0
   -3.8328    3.7006   -0.0008 H   0  0  0  0  0  0
   -3.0177   -1.2679    0.0640 H   0  0  0  0  0  0
   -2.5805   -2.9711    0.0078 H   0  0  0  0  0  0
   -0.5637   -5.1630    0.0060 H   0  0  0  0  0  0
   -1.6582   -5.1306    2.1672 H   0  0  0  0  0  0
   -3.2381   -5.0983    1.4132 H   0  0  0  0  0  0
   -1.2411   -7.3918    1.3384 H   0  0  0  0  0  0
   -2.7812   -7.3699    2.1546 H   0  0  0  0  0  0
   -2.8877   -8.6392   -0.0030 H   0  0  0  0  0  0
   -3.9883   -7.2846    0.0030 H   0  0  0  0  0  0
   -1.2449   -7.3831   -1.3405 H   0  0  0  0  0  0
   -2.7876   -7.3544   -2.1516 H   0  0  0  0  0  0
   -3.2411   -5.0881   -1.3933 H   0  0  0  0  0  0
   -1.6626   -5.1147   -2.1505 H   0  0  0  0  0  0
    1.4586    0.0253   -0.0152 C   0  0  0  0  0  0
    2.0447    0.0929   -1.4464 C   0  0  0  0  0  0
    1.6195   -0.9470   -2.1665 F   0  0  0  0  0  0
    1.6206    1.1954   -2.0690 F   0  0  0  0  0  0
    3.5897    0.0753   -1.4363 C   0  0  0  0  0  0
    4.1403    1.1863   -0.7530 O   0  0  0  0  0  0
    1.8058    0.8836    0.5615 H   0  0  0  0  0  0
    1.8786   -0.8351    0.5046 H   0  0  0  0  0  0
    3.9593   -0.8407   -0.9737 H   0  0  0  0  0  0
    3.9724    0.0806   -2.4576 H   0  0  0  0  0  0
    5.0976    1.1253   -0.7906 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 40 41  1  0  0  0
 40 44  1  0  0  0
 40 45  1  0  0  0
 41 46  1  0  0  0
M  END
> <s_m_entry_id>
7530

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34084.5041308456

> <r_psp_Prime_Solv_GB>
-5190.72389977647

> <r_psp_Prime_Coulomb>
-26439.919113164

> <r_psp_Prime_vdW>
-4049.64050619535

> <r_psp_Prime_Covalent>
4414.84438831689

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2172.1653817063

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.647084332871

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.866955011067

> <r_psp_Prime_Bond_SGB>
49977.0713597417

> <r_psp_Prime_Angle_Covalent>
2227.08760825672

> <r_psp_Prime_Angle_SGB>
-21647.7391426813

> <r_psp_Prime_Torsion_Covalent>
1719.8898250491

> <r_psp_Prime_NB14_LJ>
4238.2347330582

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25644.4730967128

> <r_psp_Prime_NB14_SGB>
-15637.4581235244

> <r_psp_Prime_NBShort_LJ>
-7873.3034435079

> <r_psp_Prime_NBShort_Lipo>
-2172.1653817063

> <r_psp_Prime_NBShort_Elec>
-53094.2850133299

> <r_psp_Prime_NBShort_SGB>
18023.975665432

> <r_psp_Prime_NBLong_LJ>
-414.571795745651

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1009.89280345314

> <r_psp_Prime_NBLong_SGB>
-1161.33946530724

> <r_psp_Prime_Self_SGB>
-34745.2341934372

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
454

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdQyhGKShGKVtDSDJdW09IXSljKFtuSF0yKUMoPU8pW05IXVtDSF0zW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTM=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
29.548973

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,11472453-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2255

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-8.31695906286165

> <r_i_glide_ligand_efficiency>
-0.346539960952569

> <r_i_glide_ligand_efficiency_sa>
-0.999594218497455

> <r_i_glide_ligand_efficiency_ln>
-1.99062994412617

> <r_i_glide_gscore>
-8.31695906286165

> <r_i_glide_evdw>
-35.9708557128906

> <r_i_glide_ecoul>
-0.792344450950623

> <r_i_glide_energy>
-36.7632001638412

> <r_i_glide_einternal>
2.07011365890503

> <r_i_glide_emodel>
-52.8291962371623

> <i_i_glide_confnum>
172

> <i_i_glide_posenum>
251

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
11472453

> <s_rge_R1_s_m_title>
11472453

> <s_rge_R1_s_m_entry_id>
17835

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.931

> <s_rge_R1_s_m_smiles>
[*]CC(F)(F)CO

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
767

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
931

> <r_rge_R1_r_sd_MW>
96.0759

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.0942

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(F)(F)CO

> <i_rge_R1_i_sd_canvasUID>
872

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(F)(F)CO

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
7afd6887f18959e9c245443be314eaad05cf53b63806718744f762e6

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-32.8747665009359

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.76279898698704

> <r_psp_MMGBSA_dG_Bind_Covalent>
9.11331542707467

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.54947924969008

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.5268346886837

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
24.7299528482999

> <r_psp_MMGBSA_dG_Bind_vdW>
-38.8789218508491

> <r_psp_Lig_Strain_Energy>
10.5657728191377

> <r_psp_Lig_Strain_Coulomb>
0.924268055578452

> <r_psp_Lig_Strain_Covalent>
9.11351629518617

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0120250738904153

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.16355055956825

> <r_psp_Lig_Strain_vdW>
0.376462982695283

> <r_psp_Ligand_Energy>
43.6216763890913

> <r_psp_Ligand_Coulomb>
25.7594997660165

> <r_psp_Ligand_Covalent>
15.324547068402

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.11391468013407

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-8.90207226217936

> <r_psp_Ligand_vdW>
12.5536164969862

> <r_psp_Complex_Energy>
-34084.5041308456

> <r_psp_Complex_Coulomb>
-26439.919113164

> <r_psp_Complex_Covalent>
4414.84438831689

> <r_psp_Complex_Hbond>
-550.647084332871

> <r_psp_Complex_Lipo>
-2172.1653817063

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.72389977647

> <r_psp_Complex_vdW>
-4049.64050619535

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-43.4405393200213

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-7.68706704260694

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.549479249689853

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.5148096147886

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
24.566402288734

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-39.2553848335488

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.369781937539

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.0546729063085

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-7.86844014841191

> <r_i_glide_lipo>
-4.84966776373065

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.55135042244329

> <r_i_glide_erotb>
1.00145357659941

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1371

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   336.381

> <r_qp_dipole>
     4.439

> <r_qp_SASA>
   621.771

> <r_qp_FOSA>
   311.990

> <r_qp_FISA>
    93.868

> <r_qp_PISA>
   169.329

> <r_qp_WPSA>
    46.584

> <r_qp_volume>
  1076.912

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0182976

> <r_qp_ACxDN^.5/SA>
   0.0116998

> <r_qp_glob>
   0.8171866

> <r_qp_QPpolrz>
    34.709

> <r_qp_QPlogPC16>
    10.422

> <r_qp_QPlogPoct>
    18.028

> <r_qp_QPlogPw>
    10.229

> <r_qp_QPlogPo/w>
     3.621

> <r_qp_QPlogS>
    -4.992

> <r_qp_CIQPlogS>
    -4.691

> <r_qp_QPlogHERG>
    -5.298

> <r_qp_QPPCaco>
  1275.692

> <r_qp_QPlogBB>
    -0.621

> <r_qp_QPPMDCK>
  1158.338

> <r_qp_QPlogKp>
    -2.077

> <r_qp_IP(eV)>
     8.415

> <r_qp_EA(eV)>
     0.439

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.319

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
    46.584

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    69.796

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0287259198934143

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,11472453
                    3D
 Structure written by MMmdl.
 46 48  0  0  1  0            999 V2000
   -3.3286   -1.3221    0.4714 C   0  0  0  0  0  0
   -2.1967   -0.5178    0.2983 C   0  0  0  0  0  0
   -0.8906   -1.0619    0.1288 C   0  0  0  0  0  0
   -0.7410   -2.4597    0.1284 C   0  0  0  0  0  0
   -1.8673   -3.2627    0.2997 C   0  0  0  0  0  0
   -3.1308   -2.7030    0.4684 C   0  0  0  0  0  0
    0.0098    0.0537   -0.0130 C   0  0  0  0  0  0
   -0.7492    1.2240    0.0563 C   0  0  0  0  0  0
   -2.0613    0.8524    0.2507 N   0  0  0  0  0  0
   -0.3458    2.6117   -0.0023 C   0  0  0  0  0  0
    0.9633    2.8063   -0.2489 N   0  0  0  0  0  0
   -1.1566    3.5262    0.1610 O   0  0  0  0  0  0
    1.6498    4.0964   -0.3174 C   0  0  0  0  0  0
    1.7408    4.8601    1.0311 C   0  0  0  0  0  0
    2.5217    6.1859    0.9404 C   0  0  0  0  0  0
    3.8978    6.0087    0.2789 C   0  0  0  0  0  0
    3.7690    5.3543   -1.1059 C   0  0  0  0  0  0
    3.0115    4.0129   -1.0493 C   0  0  0  0  0  0
   -4.3151   -0.9018    0.6005 H   0  0  0  0  0  0
    0.2294   -2.9137   -0.0048 H   0  0  0  0  0  0
   -1.7590   -4.3375    0.3006 H   0  0  0  0  0  0
   -3.9813   -3.3563    0.5984 H   0  0  0  0  0  0
   -2.7976    1.5378    0.3424 H   0  0  0  0  0  0
    1.5563    1.9898   -0.2986 H   0  0  0  0  0  0
    1.0376    4.7309   -0.9636 H   0  0  0  0  0  0
    0.7436    5.0632    1.4235 H   0  0  0  0  0  0
    2.2436    4.2240    1.7615 H   0  0  0  0  0  0
    1.9372    6.9091    0.3698 H   0  0  0  0  0  0
    2.6416    6.6135    1.9367 H   0  0  0  0  0  0
    4.3943    6.9756    0.1885 H   0  0  0  0  0  0
    4.5360    5.3954    0.9171 H   0  0  0  0  0  0
    3.2470    6.0351   -1.7802 H   0  0  0  0  0  0
    4.7593    5.2021   -1.5369 H   0  0  0  0  0  0
    3.6473    3.2949   -0.5281 H   0  0  0  0  0  0
    2.8731    3.6337   -2.0630 H   0  0  0  0  0  0
    4.2587   -0.7747    2.1171 C   0  0  0  0  0  0
    3.4416   -0.0308    1.0498 C   0  0  0  0  0  0
    4.1340   -0.0023   -0.0900 F   0  0  0  0  0  0
    3.2671    1.2336    1.4373 F   0  0  0  0  0  0
    2.0761   -0.7092    0.8269 C   0  0  0  0  0  0
    1.3682   -0.0065   -0.1922 O   0  0  0  0  0  0
    5.2269   -0.2971    2.2719 H   0  0  0  0  0  0
    4.4450   -1.8092    1.8262 H   0  0  0  0  0  0
    3.7411   -0.7865    3.0771 H   0  0  0  0  0  0
    2.2171   -1.7414    0.5038 H   0  0  0  0  0  0
    1.5258   -0.7365    1.7716 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 40 41  1  0  0  0
 40 45  1  0  0  0
 40 46  1  0  0  0
M  END
> <s_m_entry_id>
7814

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34118.0642846573

> <r_psp_Prime_Solv_GB>
-5190.4904806792

> <r_psp_Prime_Coulomb>
-26465.3582536794

> <r_psp_Prime_vdW>
-4057.96396912283

> <r_psp_Prime_Covalent>
4414.35392251364

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2172.23384153717

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.11912816473

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.092169875185

> <r_psp_Prime_Bond_SGB>
49973.9754562634

> <r_psp_Prime_Angle_Covalent>
2222.19589281605

> <r_psp_Prime_Angle_SGB>
-21653.9137965222

> <r_psp_Prime_Torsion_Covalent>
1725.0658598224

> <r_psp_Prime_NB14_LJ>
4237.76261835135

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25559.9636509503

> <r_psp_Prime_NB14_SGB>
-15623.2702081453

> <r_psp_Prime_NBShort_LJ>
-7881.20673656138

> <r_psp_Prime_NBShort_Lipo>
-2172.23384153717

> <r_psp_Prime_NBShort_Elec>
-53043.9671764745

> <r_psp_Prime_NBShort_SGB>
18021.8763007581

> <r_psp_Prime_NBLong_LJ>
-414.5198509128

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.64527184482

> <r_psp_Prime_NBLong_SGB>
-1166.73367858386

> <r_psp_Prime_Self_SGB>
-34742.4245544494

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
738

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE9bQ0gyXUMoRikoRilbQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF0zW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTM=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
30.031288

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,11472453-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2256

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.21922629362228

> <r_i_glide_ligand_efficiency>
-0.342467762234262

> <r_i_glide_ligand_efficiency_sa>
-0.98784796480653

> <r_i_glide_ligand_efficiency_ln>
-1.96723800778263

> <r_i_glide_gscore>
-8.21922629362228

> <r_i_glide_evdw>
-38.7716026306152

> <r_i_glide_ecoul>
-1.50276970863342

> <r_i_glide_energy>
-40.2743723392487

> <r_i_glide_einternal>
6.5056848526001

> <r_i_glide_emodel>
-56.3433157536553

> <i_i_glide_confnum>
164

> <i_i_glide_posenum>
339

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
11472453

> <s_rge_R1_s_m_title>
11472453

> <s_rge_R1_s_m_entry_id>
17836

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.931

> <s_rge_R1_s_m_smiles>
[*]OCC(F)(F)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
767

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
931

> <r_rge_R1_r_sd_MW>
96.0759

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.0942

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(F)(F)CO

> <i_rge_R1_i_sd_canvasUID>
872

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(F)(F)CO

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
31a12b0a9da1d09d3cd98ec3155772763c8ecfcf9e6b7e55697706c7

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-45.1766105980496

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.49975076035116

> <r_psp_MMGBSA_dG_Bind_Covalent>
0.0714319860289834

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0215230815489349

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.4109562824324

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
25.0119091810893

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.3277216407464

> <r_psp_Lig_Strain_Energy>
3.03714170172707

> <r_psp_Lig_Strain_Coulomb>
2.21014799025796

> <r_psp_Lig_Strain_Covalent>
0.0716328541406313

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0806001218401182

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.66797941917628

> <r_psp_Lig_Strain_vdW>
2.34274015466461

> <r_psp_Ligand_Energy>
22.3633666745602

> <r_psp_Ligand_Coulomb>
-1.94268897608592

> <r_psp_Ligand_Covalent>
23.8759647062

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.29825291726235

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-8.95060949769558

> <r_psp_Ligand_vdW>
10.678953359404

> <r_psp_Complex_Energy>
-34118.0642846573

> <r_psp_Complex_Coulomb>
-26465.3582536794

> <r_psp_Complex_Covalent>
4414.35392251364

> <r_psp_Complex_Hbond>
-550.11912816473

> <r_psp_Complex_Lipo>
-2172.23384153717

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.4904806792

> <r_psp_Complex_vdW>
-4057.96396912283

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.2137522997291

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.70989875065061

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0215230815487075

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.4915564042676

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
26.6798886002671

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-47.6704617954156

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.88235877491873

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.8235381623781

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.8128359356938

> <r_i_glide_lipo>
-4.37971778397386

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.51005756898883

> <r_i_glide_erotb>
0.834544647166179

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1554

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   336.381

> <r_qp_dipole>
     5.172

> <r_qp_SASA>
   582.451

> <r_qp_FOSA>
   315.801

> <r_qp_FISA>
    57.322

> <r_qp_PISA>
   173.458

> <r_qp_WPSA>
    35.870

> <r_qp_volume>
  1058.826

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0252650

> <r_qp_ACxDN^.5/SA>
   0.0078911

> <r_qp_glob>
   0.8625584

> <r_qp_QPpolrz>
    34.666

> <r_qp_QPlogPC16>
     9.948

> <r_qp_QPlogPoct>
    16.103

> <r_qp_QPlogPw>
     7.731

> <r_qp_QPlogPo/w>
     4.314

> <r_qp_QPlogS>
    -4.881

> <r_qp_CIQPlogS>
    -5.142

> <r_qp_QPlogHERG>
    -4.583

> <r_qp_QPPCaco>
  2833.465

> <r_qp_QPlogBB>
    -0.163

> <r_qp_QPPMDCK>
  2397.439

> <r_qp_QPlogKp>
    -1.485

> <r_qp_IP(eV)>
     8.496

> <r_qp_EA(eV)>
     0.610

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.583

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
    35.870

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    55.637

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.1449028211214

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,11482901
                    3D
 Structure written by MMmdl.
 52 55  0  0  1  0            999 V2000
   -3.3743    1.6966    0.0774 C   0  0  0  0  0  0
   -2.2809    0.8232    0.0739 C   0  0  0  0  0  0
   -0.9289    1.2755    0.0179 C   0  0  0  0  0  0
   -0.7042    2.6662   -0.0323 C   0  0  0  0  0  0
   -1.7906    3.5385   -0.0305 C   0  0  0  0  0  0
   -3.0957    3.0611    0.0224 C   0  0  0  0  0  0
   -0.0892    0.0940    0.0292 C   0  0  0  0  0  0
   -0.9386   -1.0173    0.0833 C   0  0  0  0  0  0
   -2.2357   -0.5495    0.1206 N   0  0  0  0  0  0
   -0.5921   -2.4279    0.1342 C   0  0  0  0  0  0
   -1.6333   -3.2810    0.0410 N   0  0  0  0  0  0
    0.5789   -2.7977    0.2373 O   0  0  0  0  0  0
   -1.5511   -4.7429    0.0741 C   0  0  0  0  0  0
   -1.1369   -5.3471    1.4430 C   0  0  0  0  0  0
   -1.1120   -6.8883    1.4577 C   0  0  0  0  0  0
   -2.4164   -7.4996    0.9214 C   0  0  0  0  0  0
   -2.7425   -6.9702   -0.4842 C   0  0  0  0  0  0
   -2.8003   -5.4306   -0.5282 C   0  0  0  0  0  0
   -4.3927    1.3392    0.1193 H   0  0  0  0  0  0
    0.2924    3.0751   -0.0731 H   0  0  0  0  0  0
   -1.6164    4.6038   -0.0710 H   0  0  0  0  0  0
   -3.9135    3.7668    0.0211 H   0  0  0  0  0  0
   -3.0259   -1.1754    0.1730 H   0  0  0  0  0  0
   -2.5661   -2.8962    0.0322 H   0  0  0  0  0  0
   -0.7435   -5.0142   -0.6111 H   0  0  0  0  0  0
   -0.1573   -4.9745    1.7451 H   0  0  0  0  0  0
   -1.8475   -5.0163    2.2021 H   0  0  0  0  0  0
   -0.2737   -7.2400    0.8540 H   0  0  0  0  0  0
   -0.9247   -7.2455    2.4711 H   0  0  0  0  0  0
   -2.3364   -8.5871    0.8999 H   0  0  0  0  0  0
   -3.2377   -7.2671    1.6011 H   0  0  0  0  0  0
   -1.9866   -7.3232   -1.1875 H   0  0  0  0  0  0
   -3.6912   -7.3859   -0.8261 H   0  0  0  0  0  0
   -3.6813   -5.1152    0.0335 H   0  0  0  0  0  0
   -2.9499   -5.1059   -1.5591 H   0  0  0  0  0  0
    1.2882    0.0940   -0.0129 N   0  0  0  0  0  0
    2.1962    1.2286   -0.0580 C   0  0  0  0  0  0
    3.6842    0.8159   -0.1144 C   0  0  2  0  0  0
    4.1841    0.0298    1.0867 C   0  0  0  0  0  0
    4.5873    1.1082    2.0968 C   0  0  0  0  0  0
    4.7831    2.2941    1.3223 O   0  0  0  0  0  0
    4.6263    2.0171   -0.0665 C   0  0  0  0  0  0
    1.7828   -0.7869    0.0050 H   0  0  0  0  0  0
    1.9621    1.8179   -0.9453 H   0  0  0  0  0  0
    2.0209    1.8607    0.8135 H   0  0  0  0  0  0
    3.8526    0.2663   -1.0424 H   0  0  0  0  0  0
    3.4370   -0.6484    1.5008 H   0  0  0  0  0  0
    5.0473   -0.5767    0.8065 H   0  0  0  0  0  0
    3.7709    1.2659    2.8026 H   0  0  0  0  0  0
    5.5006    0.8128    2.6146 H   0  0  0  0  0  0
    5.5899    1.7875   -0.5248 H   0  0  0  0  0  0
    4.2395    2.8842   -0.6033 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 42  1  0  0  0
 38 39  1  0  0  0
 38 46  1  0  0  0
 39 40  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
 41 42  1  0  0  0
 42 51  1  0  0  0
 42 52  1  0  0  0
M  END
> <s_m_entry_id>
7629

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34113.3054576463

> <r_psp_Prime_Solv_GB>
-5186.85170925497

> <r_psp_Prime_Coulomb>
-26463.7009814762

> <r_psp_Prime_vdW>
-4054.12124171245

> <r_psp_Prime_Covalent>
4414.21787059178

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.47959481104

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.117266995838

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.85907233135

> <r_psp_Prime_Bond_SGB>
49975.4285078909

> <r_psp_Prime_Angle_Covalent>
2226.4095308056

> <r_psp_Prime_Angle_SGB>
-21649.6474953478

> <r_psp_Prime_Torsion_Covalent>
1720.94926745483

> <r_psp_Prime_NB14_LJ>
4240.75059719211

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25564.064529534

> <r_psp_Prime_NB14_SGB>
-15624.0959150425

> <r_psp_Prime_NBShort_LJ>
-7880.09650494371

> <r_psp_Prime_NBShort_Lipo>
-2176.47959481104

> <r_psp_Prime_NBShort_Elec>
-53046.7244846894

> <r_psp_Prime_NBShort_SGB>
18020.722898247

> <r_psp_Prime_NBLong_LJ>
-414.775333960853

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.95897367922

> <r_psp_Prime_NBLong_SGB>
-1162.87271650227

> <r_psp_Prime_Self_SGB>
-34746.3869885003

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
553

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIMl0xT1tDSDJdW0NIMl1bQ0BIXTFbQ0gyXVtOSF1jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
31.576294

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,11482901-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
531

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-7.60146280404321

> <r_i_glide_ligand_efficiency>
-0.304058512161729

> <r_i_glide_ligand_efficiency_sa>
-0.889072482061569

> <r_i_glide_ligand_efficiency_ln>
-1.80177448201635

> <r_i_glide_gscore>
-7.60146280404321

> <r_i_glide_evdw>
-40.6170082092285

> <r_i_glide_ecoul>
-1.30865001678467

> <r_i_glide_energy>
-41.9256582260132

> <r_i_glide_einternal>
3.76132416725159

> <r_i_glide_emodel>
-57.5752367414595

> <i_i_glide_confnum>
145

> <i_i_glide_posenum>
289

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
11482901

> <s_rge_R1_s_m_title>
11482901

> <s_rge_R1_s_m_entry_id>
16361

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.221

> <s_rge_R1_s_m_smiles>
[*]NC[C@H]1CCOC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
148

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
221

> <r_rge_R1_r_sd_MW>
101.1469

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
35.25

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.6789

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NC[C@H]1CCOC1

> <i_rge_R1_i_sd_canvasUID>
166

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NC[C@H]1CCOC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
3f3de9a5629181e7b2f53325c8191151f244b779259d1832f305d1a0

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-39.103789954781

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.09491645073285

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.46645142824218

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0196619126567157

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.1816080237613

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.7125923367603

> <r_psp_MMGBSA_dG_Bind_vdW>
-43.986647332536

> <r_psp_Lig_Strain_Energy>
7.64803567322235

> <r_psp_Lig_Strain_Coulomb>
0.343385272551942

> <r_psp_Lig_Strain_Covalent>
4.46665229635454

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0379265599419762

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.401798476560543

> <r_psp_Lig_Strain_vdW>
2.47412618769733

> <r_psp_Ligand_Energy>
21.0493730423286

> <r_psp_Ligand_Coulomb>
-0.69025108243131

> <r_psp_Ligand_Covalent>
19.3448933421328

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.77335444980153

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.01252122914414

> <r_psp_Ligand_vdW>
13.1806064615727

> <r_psp_Complex_Energy>
-34113.3054576463

> <r_psp_Complex_Coulomb>
-26463.7009814762

> <r_psp_Complex_Covalent>
4414.21787059178

> <r_psp_Complex_Hbond>
-550.117266995838

> <r_psp_Complex_Lipo>
-2176.47959481104

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5186.85170925497

> <r_psp_Complex_vdW>
-4054.12124171245

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-46.7518256279582

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.43830172332673

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0196619126564883

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.1436814638141

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.3107938602016

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.460773520238

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.56415159819124

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.34622739728686

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.26877006530586

> <r_i_glide_lipo>
-4.3694383881562

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.98012397232535

> <r_i_glide_erotb>
0.975247469417461

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2207

> <s_rge_R1_s_st_Chirality_1>
3_R_7_2_4_12

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   341.452

> <r_qp_dipole>
     4.863

> <r_qp_SASA>
   651.734

> <r_qp_FOSA>
   422.911

> <r_qp_FISA>
    56.323

> <r_qp_PISA>
   172.501

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1151.549

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0205380

> <r_qp_ACxDN^.5/SA>
   0.0091137

> <r_qp_glob>
   0.8152347

> <r_qp_QPpolrz>
    38.368

> <r_qp_QPlogPC16>
    10.977

> <r_qp_QPlogPoct>
    17.519

> <r_qp_QPlogPw>
     8.807

> <r_qp_QPlogPo/w>
     3.852

> <r_qp_QPlogS>
    -4.443

> <r_qp_CIQPlogS>
    -3.894

> <r_qp_QPlogHERG>
    -6.071

> <r_qp_QPPCaco>
   722.255

> <r_qp_QPlogBB>
     0.096

> <r_qp_QPPMDCK>
   385.027

> <r_qp_QPlogKp>
    -3.532

> <r_qp_IP(eV)>
     7.379

> <r_qp_EA(eV)>
     0.201

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.651

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    69.117

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00361549783868618

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,11488405
                    3D
 Structure written by MMmdl.
 55 57  0  0  1  0            999 V2000
    6.5134    1.9390    0.0527 C   0  0  0  0  0  0
    5.5437    0.9487   -0.1396 C   0  0  0  0  0  0
    4.2434    1.2361   -0.6415 C   0  0  0  0  0  0
    3.9267    2.5702   -0.9520 C   0  0  0  0  0  0
    4.8899    3.5597   -0.7638 C   0  0  0  0  0  0
    6.1546    3.2471   -0.2731 C   0  0  0  0  0  0
    3.5145   -0.0036   -0.7110 C   0  0  0  0  0  0
    4.3837   -1.0047   -0.2610 C   0  0  0  0  0  0
    5.5783   -0.4066    0.0853 N   0  0  0  0  0  0
    4.1174   -2.4155   -0.0663 C   0  0  0  0  0  0
    5.2149   -3.1931    0.0372 N   0  0  0  0  0  0
    2.9662   -2.8487    0.0056 O   0  0  0  0  0  0
    5.2217   -4.6470    0.2120 C   0  0  0  0  0  0
    4.7166   -5.4545   -1.0141 C   0  0  0  0  0  0
    4.7932   -6.9823   -0.8258 C   0  0  0  0  0  0
    6.1819   -7.4443   -0.3566 C   0  0  0  0  0  0
    6.6060   -6.7131    0.9270 C   0  0  0  0  0  0
    6.5657   -5.1806    0.7655 C   0  0  0  0  0  0
    7.4976    1.7110    0.4349 H   0  0  0  0  0  0
    2.9506    2.8310   -1.3340 H   0  0  0  0  0  0
    4.6521    4.5859   -1.0032 H   0  0  0  0  0  0
    6.8772    4.0395   -0.1409 H   0  0  0  0  0  0
    6.3512   -0.9374    0.4598 H   0  0  0  0  0  0
    6.1156   -2.7692   -0.1287 H   0  0  0  0  0  0
    4.5053   -4.8609    1.0097 H   0  0  0  0  0  0
    3.6889   -5.1802   -1.2553 H   0  0  0  0  0  0
    5.3242   -5.1933   -1.8819 H   0  0  0  0  0  0
    4.0439   -7.2928   -0.0958 H   0  0  0  0  0  0
    4.5313   -7.4830   -1.7589 H   0  0  0  0  0  0
    6.1771   -8.5217   -0.1869 H   0  0  0  0  0  0
    6.9157   -7.2615   -1.1434 H   0  0  0  0  0  0
    5.9473   -7.0071    1.7456 H   0  0  0  0  0  0
    7.6087   -7.0282    1.2182 H   0  0  0  0  0  0
    7.3664   -4.8986    0.0796 H   0  0  0  0  0  0
    6.7914   -4.7122    1.7248 H   0  0  0  0  0  0
   -0.2394    1.6896    1.8465 N   0  3  0  0  0  0
   -0.8358    0.4914    1.0885 C   0  0  0  0  0  0
   -0.1958    0.2820   -0.3142 C   0  0  0  0  0  0
   -0.7473   -1.0352   -0.9086 C   0  0  0  0  0  0
   -0.5131    1.4663   -1.2641 C   0  0  0  0  0  0
    1.2212    0.1827   -0.0987 O   0  0  0  0  0  0
    2.0826   -0.1250   -1.1923 C   0  0  0  0  0  0
   -0.6679    1.7787    2.7565 H   0  0  0  0  0  0
   -0.6540   -0.3505    1.7581 H   0  0  0  0  0  0
   -1.9067    0.6940    1.0463 H   0  0  0  0  0  0
   -1.8375   -1.0310   -0.9451 H   0  0  0  0  0  0
   -0.4411   -1.8957   -0.3123 H   0  0  0  0  0  0
   -0.3943   -1.2060   -1.9259 H   0  0  0  0  0  0
   -1.5817    1.6836   -1.2848 H   0  0  0  0  0  0
   -0.2101    1.2614   -2.2910 H   0  0  0  0  0  0
    0.0017    2.3768   -0.9564 H   0  0  0  0  0  0
    1.9140    0.5487   -2.0319 H   0  0  0  0  0  0
    1.8793   -1.1298   -1.5606 H   0  0  0  0  0  0
   -0.3931    2.5407    1.3252 H   0  0  0  0  0  0
    0.7553    1.5567    1.9634 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 54  1  0  0  0
 36 55  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
 40 51  1  0  0  0
 41 42  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
M  CHG  1  36   1
M  END
> <s_m_entry_id>
7423

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34159.9640604749

> <r_psp_Prime_Solv_GB>
-5244.76160933371

> <r_psp_Prime_Coulomb>
-26464.2425101515

> <r_psp_Prime_vdW>
-4053.08626093314

> <r_psp_Prime_Covalent>
4424.25507634954

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.20912059485

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.667101823612

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.969756331198

> <r_psp_Prime_Bond_SGB>
49975.9686026605

> <r_psp_Prime_Angle_Covalent>
2227.30270624674

> <r_psp_Prime_Angle_SGB>
-21666.5378545229

> <r_psp_Prime_Torsion_Covalent>
1729.9826137716

> <r_psp_Prime_NB14_LJ>
4242.75870840716

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25530.1787409786

> <r_psp_Prime_NB14_SGB>
-15615.0038231496

> <r_psp_Prime_NBShort_LJ>
-7880.7541052958

> <r_psp_Prime_NBShort_Lipo>
-2175.20912059485

> <r_psp_Prime_NBShort_Elec>
-53040.5392469295

> <r_psp_Prime_NBShort_SGB>
18003.5249109695

> <r_psp_Prime_NBLong_LJ>
-415.090864044492

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1046.11799579941

> <r_psp_Prime_NBLong_SGB>
-1200.86018332581

> <r_psp_Prime_Self_SGB>
-34741.8532619654

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
347

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdT0MoW0NIM10pKFtDSDNdKVtDSDJdW05IMl0pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0043

> <r_epik_Ionization_Penalty_Charging>
  0.0043

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.00428328008133103

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
31.429944

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,11488405-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1910

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-8.8796088963227

> <r_i_glide_ligand_efficiency>
-0.355184355852908

> <r_i_glide_ligand_efficiency_sa>
-1.03856535573528

> <r_i_glide_ligand_efficiency_ln>
-2.10473340883412

> <r_i_glide_gscore>
-8.8796088963227

> <r_i_glide_evdw>
-37.618968963623

> <r_i_glide_ecoul>
-3.10440039634705

> <r_i_glide_energy>
-40.7233693599701

> <r_i_glide_einternal>
7.05768585205078

> <r_i_glide_emodel>
-58.9088208139559

> <i_i_glide_confnum>
184

> <i_i_glide_posenum>
32

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
11488405

> <s_rge_R1_s_m_title>
11488405

> <s_rge_R1_s_m_entry_id>
17580

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.824

> <s_rge_R1_s_m_smiles>
[*]COC(C)(C)CN

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
679

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
824

> <r_rge_R1_r_sd_MW>
103.1628

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
35.25

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.196

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NCC(C)(C)OC

> <i_rge_R1_i_sd_canvasUID>
765

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NCC(C)(C)OC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
d8c585c4753c01e70a0d50fdad813d6a074f8e39381ea559f79ac6ae

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-41.745929410492

> <r_psp_MMGBSA_dG_Bind_Coulomb>
33.3650021865578

> <r_psp_MMGBSA_dG_Bind_Covalent>
7.23781440434504

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.569496740430964

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.0030268679652

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-16.5503142005455

> <r_psp_MMGBSA_dG_Bind_vdW>
-42.2259081923589

> <r_psp_Lig_Strain_Energy>
12.6413179405745

> <r_psp_Lig_Strain_Coulomb>
0.192197927521903

> <r_psp_Lig_Strain_Covalent>
7.23801527245708

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.349310815157081

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.682155179469845

> <r_psp_Lig_Strain_vdW>
5.5439491049083

> <r_psp_Ligand_Energy>
-22.9670903305664

> <r_psp_Ligand_Coulomb>
-38.6916983950852

> <r_psp_Ligand_Covalent>
26.6107361237901

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.68146138940754

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-21.6595147705735

> <r_psp_Ligand_vdW>
12.4548481007098

> <r_psp_Complex_Energy>
-34159.9640604749

> <r_psp_Complex_Coulomb>
-26464.2425101515

> <r_psp_Complex_Covalent>
4424.25507634954

> <r_psp_Complex_Hbond>
-550.667101823612

> <r_psp_Complex_Lipo>
-2175.20912059485

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5244.76160933371

> <r_psp_Complex_vdW>
-4053.08626093314

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-54.3872473510128

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
33.172804258993

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.569496740430736

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.3523376831172

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-15.8681590210745

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-47.7698572972718

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.66983717641968

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.50475576462952

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.89503629483954

> <r_i_glide_lipo>
-5.52308820869096

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.97002222829688

> <r_i_glide_erotb>
0.960110048298352

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
458

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   343.468

> <r_qp_dipole>
     7.053

> <r_qp_SASA>
   675.787

> <r_qp_FOSA>
   411.212

> <r_qp_FISA>
    97.261

> <r_qp_PISA>
   167.313

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1196.136

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     4.250

> <r_qp_dip^2/V>
   0.0415867

> <r_qp_ACxDN^.5/SA>
   0.0125779

> <r_qp_glob>
   0.8063851

> <r_qp_QPpolrz>
    38.819

> <r_qp_QPlogPC16>
    12.117

> <r_qp_QPlogPoct>
    21.005

> <r_qp_QPlogPw>
    11.646

> <r_qp_QPlogPo/w>
     3.383

> <r_qp_QPlogS>
    -4.090

> <r_qp_CIQPlogS>
    -3.641

> <r_qp_QPlogHERG>
    -6.189

> <r_qp_QPPCaco>
   295.443

> <r_qp_QPlogBB>
    -0.457

> <r_qp_QPPMDCK>
   146.513

> <r_qp_QPlogKp>
    -4.113

> <r_qp_IP(eV)>
     8.481

> <r_qp_EA(eV)>
     0.469

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.462

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    90.971

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    82.128

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00215220593953681

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,11488405
                    3D
 Structure written by MMmdl.
 55 57  0  0  1  0            999 V2000
    3.1490    3.6397    3.0681 C   0  0  0  0  0  0
    2.7863    2.3476    2.6717 C   0  0  0  0  0  0
    2.2887    2.0531    1.3723 C   0  0  0  0  0  0
    2.1670    3.1101    0.4523 C   0  0  0  0  0  0
    2.5254    4.3991    0.8416 C   0  0  0  0  0  0
    3.0046    4.6548    2.1229 C   0  0  0  0  0  0
    2.0135    0.6375    1.3126 C   0  0  0  0  0  0
    2.3550    0.1133    2.5701 C   0  0  0  0  0  0
    2.8151    1.1551    3.3505 N   0  0  0  0  0  0
    2.2967   -1.2609    3.0407 C   0  0  0  0  0  0
    2.5865   -1.4349    4.3471 N   0  0  0  0  0  0
    2.0118   -2.1918    2.2869 O   0  0  0  0  0  0
    2.5861   -2.7122    5.0637 C   0  0  0  0  0  0
    3.4339   -2.6763    6.3585 C   0  0  0  0  0  0
    3.4261   -4.0037    7.1421 C   0  0  0  0  0  0
    2.0003   -4.5157    7.4020 C   0  0  0  0  0  0
    1.2093   -4.6502    6.0907 C   0  0  0  0  0  0
    1.1823   -3.3367    5.2842 C   0  0  0  0  0  0
    3.5250    3.8513    4.0582 H   0  0  0  0  0  0
    1.7974    2.9330   -0.5467 H   0  0  0  0  0  0
    2.4299    5.2133    0.1379 H   0  0  0  0  0  0
    3.2732    5.6663    2.3908 H   0  0  0  0  0  0
    3.1267    1.0115    4.2999 H   0  0  0  0  0  0
    2.7220   -0.6148    4.9191 H   0  0  0  0  0  0
    3.1157   -3.4209    4.4217 H   0  0  0  0  0  0
    4.4642   -2.4014    6.1271 H   0  0  0  0  0  0
    3.0400   -1.8999    7.0164 H   0  0  0  0  0  0
    3.9844   -4.7565    6.5834 H   0  0  0  0  0  0
    3.9535   -3.8776    8.0885 H   0  0  0  0  0  0
    2.0378   -5.4782    7.9133 H   0  0  0  0  0  0
    1.4816   -3.8318    8.0756 H   0  0  0  0  0  0
    1.6545   -5.4376    5.4804 H   0  0  0  0  0  0
    0.1898   -4.9740    6.3042 H   0  0  0  0  0  0
    0.5611   -2.6223    5.8268 H   0  0  0  0  0  0
    0.6903   -3.5186    4.3277 H   0  0  0  0  0  0
   -0.0755   -0.0051   -2.6655 N   0  3  0  0  0  0
   -0.5537   -0.7139   -1.3874 C   0  0  0  0  0  0
   -0.0928    0.0089   -0.0828 C   0  0  2  0  0  0
    1.4582   -0.0751    0.0799 C   0  0  0  0  0  0
   -0.7898   -0.6634    1.1283 C   0  0  0  0  0  0
   -0.4047    1.4125   -0.1301 O   0  0  0  0  0  0
   -1.7694    1.8247   -0.1392 C   0  0  0  0  0  0
   -0.3974   -0.5018   -3.4836 H   0  0  0  0  0  0
   -1.6374   -0.7508   -1.4994 H   0  0  0  0  0  0
   -0.1569   -1.7265   -1.4705 H   0  0  0  0  0  0
    1.9431    0.3501   -0.7993 H   0  0  0  0  0  0
    1.7610   -1.1211    0.0612 H   0  0  0  0  0  0
   -0.4498   -1.6905    1.2633 H   0  0  0  0  0  0
   -1.8727   -0.7017    1.0086 H   0  0  0  0  0  0
   -0.5905   -0.1259    2.0558 H   0  0  0  0  0  0
   -1.8088    2.9080   -0.2517 H   0  0  0  0  0  0
   -2.2733    1.5806    0.7960 H   0  0  0  0  0  0
   -2.3296    1.3906   -0.9669 H   0  0  0  0  0  0
    0.9338    0.0334   -2.6814 H   0  0  0  0  0  0
   -0.4359    0.9382   -2.6905 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 54  1  0  0  0
 36 55  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
 41 42  1  0  0  0
 42 51  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
M  CHG  1  36   1
M  END
> <s_m_entry_id>
7347

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34131.0918845535

> <r_psp_Prime_Solv_GB>
-5246.55016542019

> <r_psp_Prime_Coulomb>
-26430.948682087

> <r_psp_Prime_vdW>
-4047.51725463039

> <r_psp_Prime_Covalent>
4418.32091878177

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.90759042307

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.236576787053

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.512242818936

> <r_psp_Prime_Bond_SGB>
49971.8641958543

> <r_psp_Prime_Angle_Covalent>
2226.5348415455

> <r_psp_Prime_Angle_SGB>
-21656.7742083989

> <r_psp_Prime_Torsion_Covalent>
1724.27383441734

> <r_psp_Prime_NB14_LJ>
4242.82595623461

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25579.923772935

> <r_psp_Prime_NB14_SGB>
-15627.8037132314

> <r_psp_Prime_NBShort_LJ>
-7875.81124604595

> <r_psp_Prime_NBShort_Lipo>
-2177.90759042307

> <r_psp_Prime_NBShort_Elec>
-53053.7479840173

> <r_psp_Prime_NBShort_SGB>
18001.3446647019

> <r_psp_Prime_NBLong_LJ>
-414.531964819048

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1042.8755289952

> <r_psp_Prime_NBLong_SGB>
-1194.42018913485

> <r_psp_Prime_Self_SGB>
-34740.7609152112

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
271

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NAXShbQ0gzXSkoW0NIMl1bTkgyXSlPW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0057

> <r_epik_Ionization_Penalty_Charging>
  0.0057

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.00566242475179269

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.491089

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,11488405-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1909

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.73878890594202

> <r_i_glide_ligand_efficiency>
-0.309551556237681

> <r_i_glide_ligand_efficiency_sa>
-0.905134240359205

> <r_i_glide_ligand_efficiency_ln>
-1.83432488349756

> <r_i_glide_gscore>
-7.73878890594202

> <r_i_glide_evdw>
-35.9108276367188

> <r_i_glide_ecoul>
-1.22307085990906

> <r_i_glide_energy>
-37.1338984966278

> <r_i_glide_einternal>
2.74053859710693

> <r_i_glide_emodel>
-51.1347021013224

> <i_i_glide_confnum>
15

> <i_i_glide_posenum>
368

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
11488405

> <s_rge_R1_s_m_title>
11488405

> <s_rge_R1_s_m_entry_id>
17579

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.824

> <s_rge_R1_s_m_smiles>
[*]CC(C)(CN)OC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
679

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
824

> <r_rge_R1_r_sd_MW>
103.1628

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
35.25

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.196

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NCC(C)(C)OC

> <i_rge_R1_i_sd_canvasUID>
765

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NCC(C)(C)OC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
0fd737a417cd1beb28cfdb1cbf101b96d96e29c7d8a3fc0eeb28e992

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-42.8389793348833

> <r_psp_MMGBSA_dG_Bind_Coulomb>
36.982603150911

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.5621464397309

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.138971703871789

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.6883059570005

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-16.9056150078286

> <r_psp_MMGBSA_dG_Bind_vdW>
-38.6508362567342

> <r_psp_Lig_Strain_Energy>
4.99994824751921

> <r_psp_Lig_Strain_Coulomb>
0.242620181259767

> <r_psp_Lig_Strain_Covalent>
1.56234730784279

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0350496768319517

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.421324332004005

> <r_psp_Lig_Strain_vdW>
3.65135476725263

> <r_psp_Ligand_Energy>
6.99813551515955

> <r_psp_Ligand_Coulomb>
-9.01547129495011

> <r_psp_Ligand_Covalent>
26.3522465206314

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.69465212858856

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-23.0927700497688

> <r_psp_Ligand_vdW>
14.4487824678356

> <r_psp_Complex_Energy>
-34131.0918845535

> <r_psp_Complex_Coulomb>
-26430.948682087

> <r_psp_Complex_Covalent>
4418.32091878177

> <r_psp_Complex_Hbond>
-550.236576787053

> <r_psp_Complex_Lipo>
-2177.90759042307

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5246.55016542019

> <r_psp_Complex_vdW>
-4047.51725463039

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-47.8389275823502

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
36.7399829696114

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.138971703871562

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.6532562801635

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-16.4842906758222

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-42.3021910239913

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.71355917339533

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.570338760093

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.1541218829833

> <r_i_glide_lipo>
-4.67158993628203

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.88828866575299

> <r_i_glide_erotb>
0.800091706915293

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2106

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   343.468

> <r_qp_dipole>
     6.653

> <r_qp_SASA>
   644.769

> <r_qp_FOSA>
   396.184

> <r_qp_FISA>
    92.010

> <r_qp_PISA>
   156.576

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1166.415

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     4.250

> <r_qp_dip^2/V>
   0.0379517

> <r_qp_ACxDN^.5/SA>
   0.0131830

> <r_qp_glob>
   0.8311179

> <r_qp_QPpolrz>
    37.527

> <r_qp_QPlogPC16>
    11.712

> <r_qp_QPlogPoct>
    20.549

> <r_qp_QPlogPw>
    11.462

> <r_qp_QPlogPo/w>
     3.240

> <r_qp_QPlogS>
    -3.563

> <r_qp_CIQPlogS>
    -3.641

> <r_qp_QPlogHERG>
    -5.738

> <r_qp_QPPCaco>
   331.339

> <r_qp_QPlogBB>
    -0.348

> <r_qp_QPPMDCK>
   165.844

> <r_qp_QPlogKp>
    -4.054

> <r_qp_IP(eV)>
     8.342

> <r_qp_EA(eV)>
     0.392

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.402

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    91.023

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    76.635

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00830104152585918

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,11644167
                    3D
 Structure written by MMmdl.
 46 49  0  0  1  0            999 V2000
   -3.3620    1.7540    0.2743 C   0  0  0  0  0  0
   -2.3030    0.8446    0.1765 C   0  0  0  0  0  0
   -0.9598    1.2538   -0.0585 C   0  0  0  0  0  0
   -0.6978    2.6274   -0.2099 C   0  0  0  0  0  0
   -1.7501    3.5363   -0.1160 C   0  0  0  0  0  0
   -3.0519    3.1054    0.1226 C   0  0  0  0  0  0
   -0.1448    0.0654   -0.0878 C   0  0  0  0  0  0
   -1.0049   -1.0262    0.0988 C   0  0  0  0  0  0
   -2.2796   -0.5266    0.2741 N   0  0  0  0  0  0
   -0.6872   -2.4352    0.2230 C   0  0  0  0  0  0
   -1.7219   -3.2714    0.0010 N   0  0  0  0  0  0
    0.4455   -2.8166    0.5214 O   0  0  0  0  0  0
   -1.6673   -4.7340    0.0503 C   0  0  0  0  0  0
   -3.0616   -5.3835    0.2255 C   0  0  0  0  0  0
   -3.0285   -6.9243    0.2576 C   0  0  0  0  0  0
   -2.2634   -7.5153   -0.9377 C   0  0  0  0  0  0
   -0.8415   -6.9383   -1.0296 C   0  0  0  0  0  0
   -0.8364   -5.3978   -1.0808 C   0  0  0  0  0  0
   -4.3772    1.4336    0.4571 H   0  0  0  0  0  0
    0.3051    2.9808   -0.3979 H   0  0  0  0  0  0
   -1.5530    4.5922   -0.2310 H   0  0  0  0  0  0
   -3.8432    3.8378    0.1901 H   0  0  0  0  0  0
   -3.0671   -1.1316    0.4560 H   0  0  0  0  0  0
   -2.5870   -2.8762   -0.3360 H   0  0  0  0  0  0
   -1.1411   -4.9845    0.9750 H   0  0  0  0  0  0
   -3.5372   -5.0153    1.1358 H   0  0  0  0  0  0
   -3.6982   -5.0820   -0.6081 H   0  0  0  0  0  0
   -2.5602   -7.2556    1.1858 H   0  0  0  0  0  0
   -4.0463   -7.3159    0.2768 H   0  0  0  0  0  0
   -2.2185   -8.6015   -0.8499 H   0  0  0  0  0  0
   -2.8050   -7.3051   -1.8613 H   0  0  0  0  0  0
   -0.2603   -7.2717   -0.1684 H   0  0  0  0  0  0
   -0.3348   -7.3391   -1.9084 H   0  0  0  0  0  0
   -1.2473   -5.0921   -2.0443 H   0  0  0  0  0  0
    0.1960   -5.0466   -1.0541 H   0  0  0  0  0  0
    2.9984    1.2567    2.6297 O   0  0  0  0  0  0
    2.2635    1.7723    1.5402 C   0  0  0  0  0  0
    2.2704    0.7765    0.4011 C   0  0  0  0  0  0
    1.3030    0.0533   -0.2907 C   0  0  0  0  0  0
    1.8750   -0.6969   -1.2194 N   0  0  0  0  0  0
    3.1558   -0.4393   -1.1103 C   0  0  0  0  0  0
    3.4687    0.4584   -0.1449 O   0  0  0  0  0  0
    2.9736    1.8952    3.3462 H   0  0  0  0  0  0
    1.2514    1.9860    1.8833 H   0  0  0  0  0  0
    2.6992    2.7247    1.2382 H   0  0  0  0  0  0
    3.9827   -0.8375   -1.6793 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 42  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 40 41  2  0  0  0
 41 42  1  0  0  0
 41 46  1  0  0  0
M  END
> <s_m_entry_id>
7160

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34101.2401207145

> <r_psp_Prime_Solv_GB>
-5183.35366943666

> <r_psp_Prime_Coulomb>
-26459.5081634141

> <r_psp_Prime_vdW>
-4059.88137838378

> <r_psp_Prime_Covalent>
4423.39206139011

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.2878724828

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.348564399735

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.334001295295

> <r_psp_Prime_Bond_SGB>
49982.2227040194

> <r_psp_Prime_Angle_Covalent>
2224.73695879467

> <r_psp_Prime_Angle_SGB>
-21650.0350568374

> <r_psp_Prime_Torsion_Covalent>
1731.32110130015

> <r_psp_Prime_NB14_LJ>
4236.49217969416

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25590.6860412926

> <r_psp_Prime_NB14_SGB>
-15633.6174075526

> <r_psp_Prime_NBShort_LJ>
-7881.7629818132

> <r_psp_Prime_NBShort_Lipo>
-2175.2878724828

> <r_psp_Prime_NBShort_Elec>
-53067.8563112155

> <r_psp_Prime_NBShort_SGB>
18030.8222762893

> <r_psp_Prime_NBLong_LJ>
-414.610576264746

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.66210650886

> <r_psp_Prime_NBLong_SGB>
-1161.13161293829

> <r_psp_Prime_Self_SGB>
-34751.6145724172

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
84

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKG5bY0hdbzMpYzNbQ0gyXVtPSF0pYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
38.022006

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,11644167-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
534

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.58185381499844

> <r_i_glide_ligand_efficiency>
-0.343274152599938

> <r_i_glide_ligand_efficiency_sa>
-1.00373971019524

> <r_i_glide_ligand_efficiency_ln>
-2.03415653156052

> <r_i_glide_gscore>
-8.58185381499844

> <r_i_glide_evdw>
-45.333324432373

> <r_i_glide_ecoul>
-2.72873044013977

> <r_i_glide_energy>
-48.0620548725128

> <r_i_glide_einternal>
3.56217241287231

> <r_i_glide_emodel>
-69.344002278642

> <i_i_glide_confnum>
115

> <i_i_glide_posenum>
376

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
11644167

> <s_rge_R1_s_m_title>
11644167

> <s_rge_R1_s_m_entry_id>
16363

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.222

> <s_rge_R1_s_m_smiles>
[*]c1c(CO)ocn1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
149

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
222

> <r_rge_R1_r_sd_MW>
99.088

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
3

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
46.26

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.8444

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCc1cnco1

> <i_rge_R1_i_sd_canvasUID>
167

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCc1cnco1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
d906a4a23a7aad39aaf72aa6fe6207c72e69108fa9db946d3fac263f

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-35.8702389251484

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-9.4300168581758

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.28464395319315

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.250959316554145

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.0568167567253

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
38.5935367715929

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.0106267183864

> <r_psp_Lig_Strain_Energy>
5.415135464288

> <r_psp_Lig_Strain_Coulomb>
0.345325093997168

> <r_psp_Lig_Strain_Covalent>
4.28484482130563

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.101779804118178

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.413148777059973

> <r_psp_Lig_Strain_vdW>
0.270036967807034

> <r_psp_Ligand_Energy>
29.8811589444331

> <r_psp_Ligand_Coulomb>
8.8376673870909

> <r_psp_Ligand_Covalent>
28.7008916155122

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.70642338859647

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-15.3954258456656

> <r_psp_Ligand_vdW>
9.44444917609215

> <r_psp_Complex_Energy>
-34101.2401207145

> <r_psp_Complex_Coulomb>
-26459.5081634141

> <r_psp_Complex_Covalent>
4423.39206139011

> <r_psp_Complex_Hbond>
-550.348564399735

> <r_psp_Complex_Lipo>
-2175.2878724828

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5183.35366943666

> <r_psp_Complex_vdW>
-4059.88137838378

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-41.2853743893866

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-9.77534195221233

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.250959316553917

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.1585965608383

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
38.1803879945346

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.2806636861978

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.43480955700594

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.15221433550891

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.50232156957809

> <r_i_glide_lipo>
-4.67475350760538

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.05259250618764

> <r_i_glide_erotb>
0.821467986434197

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
927

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   339.393

> <r_qp_dipole>
     6.794

> <r_qp_SASA>
   621.617

> <r_qp_FOSA>
   274.157

> <r_qp_FISA>
   122.445

> <r_qp_PISA>
   225.015

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1085.308

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     6.200

> <r_qp_dip^2/V>
   0.0425262

> <r_qp_ACxDN^.5/SA>
   0.0172755

> <r_qp_glob>
   0.8216328

> <r_qp_QPpolrz>
    36.861

> <r_qp_QPlogPC16>
    11.404

> <r_qp_QPlogPoct>
    20.280

> <r_qp_QPlogPw>
    13.197

> <r_qp_QPlogPo/w>
     2.639

> <r_qp_QPlogS>
    -4.621

> <r_qp_CIQPlogS>
    -4.373

> <r_qp_QPlogHERG>
    -5.491

> <r_qp_QPPCaco>
   683.528

> <r_qp_QPlogBB>
    -0.887

> <r_qp_QPPMDCK>
   327.900

> <r_qp_QPlogKp>
    -2.599

> <r_qp_IP(eV)>
     8.357

> <r_qp_EA(eV)>
     0.499

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.135

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    93.134

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    92.275

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0204116286987121

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,12601277
                    3D
 Structure written by MMmdl.
 52 55  0  0  1  0            999 V2000
   -3.4590   -1.7227   -0.0351 C   0  0  0  0  0  0
   -2.3567   -0.8612   -0.0038 C   0  0  0  0  0  0
   -1.0135   -1.3325   -0.0063 C   0  0  0  0  0  0
   -0.7954   -2.7219   -0.0440 C   0  0  0  0  0  0
   -1.8903   -3.5834   -0.0775 C   0  0  0  0  0  0
   -3.1920   -3.0911   -0.0722 C   0  0  0  0  0  0
   -0.1460   -0.1788    0.0360 C   0  0  0  0  0  0
   -0.9768    0.9504    0.0515 C   0  0  0  0  0  0
   -2.2855    0.5107    0.0339 N   0  0  0  0  0  0
   -0.6027    2.3544    0.1030 C   0  0  0  0  0  0
   -1.6266    3.2289    0.0161 N   0  0  0  0  0  0
    0.5753    2.7020    0.2028 O   0  0  0  0  0  0
   -1.5102    4.6885    0.0563 C   0  0  0  0  0  0
   -2.7341    5.4093   -0.5584 C   0  0  0  0  0  0
   -2.6354    6.9468   -0.5091 C   0  0  0  0  0  0
   -2.3158    7.4632    0.9030 C   0  0  0  0  0  0
   -1.0367    6.8148    1.4572 C   0  0  0  0  0  0
   -1.1018    5.2747    1.4344 C   0  0  0  0  0  0
   -4.4745   -1.3547   -0.0308 H   0  0  0  0  0  0
    0.2069   -3.1238   -0.0470 H   0  0  0  0  0  0
   -1.7269   -4.6508   -0.1070 H   0  0  0  0  0  0
   -4.0170   -3.7878   -0.0976 H   0  0  0  0  0  0
   -3.0640    1.1534    0.0459 H   0  0  0  0  0  0
   -2.5673    2.8643    0.0163 H   0  0  0  0  0  0
   -0.6877    4.9445   -0.6169 H   0  0  0  0  0  0
   -2.8790    5.0910   -1.5919 H   0  0  0  0  0  0
   -3.6296    5.1146   -0.0085 H   0  0  0  0  0  0
   -1.8599    7.2809   -1.2002 H   0  0  0  0  0  0
   -3.5672    7.3892   -0.8639 H   0  0  0  0  0  0
   -2.2042    8.5480    0.8854 H   0  0  0  0  0  0
   -3.1535    7.2530    1.5699 H   0  0  0  0  0  0
   -0.1798    7.1471    0.8689 H   0  0  0  0  0  0
   -0.8565    7.1623    2.4753 H   0  0  0  0  0  0
   -1.8320    4.9581    2.1808 H   0  0  0  0  0  0
   -0.1369    4.8752    1.7492 H   0  0  0  0  0  0
    3.8155    1.6780   -0.8996 C   0  0  0  0  0  0
    4.2564    0.3473   -1.1692 O   0  0  0  0  0  0
    3.4459   -0.7463   -0.7173 C   0  0  1  0  0  0
    3.4224   -0.8522    0.8131 C   0  0  0  0  0  0
    1.9411   -0.7567    1.1896 C   0  0  0  0  0  0
    1.2252   -0.1932    0.0516 N   0  0  0  0  0  0
    1.9691   -0.6296   -1.1224 C   0  0  0  0  0  0
    4.5792    2.3800   -1.2338 H   0  0  0  0  0  0
    3.6474    1.8587    0.1619 H   0  0  0  0  0  0
    2.8990    1.9176   -1.4386 H   0  0  0  0  0  0
    3.8675   -1.6593   -1.1400 H   0  0  0  0  0  0
    3.8557   -1.7937    1.1523 H   0  0  0  0  0  0
    3.9799   -0.0471    1.2918 H   0  0  0  0  0  0
    1.5433   -1.7338    1.4679 H   0  0  0  0  0  0
    1.7915   -0.1106    2.0558 H   0  0  0  0  0  0
    1.8005   -0.0128   -2.0057 H   0  0  0  0  0  0
    1.5857   -1.6110   -1.4062 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 38 42  1  0  0  0
 38 39  1  0  0  0
 38 46  1  0  0  0
 39 40  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
 41 42  1  0  0  0
 42 51  1  0  0  0
 42 52  1  0  0  0
M  END
> <s_m_entry_id>
7471

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34120.8661117994

> <r_psp_Prime_Solv_GB>
-5186.74975404329

> <r_psp_Prime_Coulomb>
-26473.4391264288

> <r_psp_Prime_vdW>
-4059.34612293721

> <r_psp_Prime_Covalent>
4421.88864012778

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.86602432394

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.101190206408

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.880555045273

> <r_psp_Prime_Bond_SGB>
49964.9152613321

> <r_psp_Prime_Angle_Covalent>
2230.53389393968

> <r_psp_Prime_Angle_SGB>
-21650.8289445156

> <r_psp_Prime_Torsion_Covalent>
1723.47419114283

> <r_psp_Prime_NB14_LJ>
4238.8292259003

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25549.3312613646

> <r_psp_Prime_NB14_SGB>
-15616.6491255658

> <r_psp_Prime_NBShort_LJ>
-7883.19280776941

> <r_psp_Prime_NBShort_Lipo>
-2176.86602432394

> <r_psp_Prime_NBShort_Elec>
-53039.9110175151

> <r_psp_Prime_NBShort_SGB>
18014.6034849205

> <r_psp_Prime_NBLong_LJ>
-414.982541068105

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.1406297217

> <r_psp_Prime_NBLong_SGB>
-1161.4920773188

> <r_psp_Prime_Self_SGB>
-34737.2983528956

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
395

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11PW0NASF0xW0NIMl1bQ0gyXU4oW0NIMl0xKWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0162

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0162

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
36.630006

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,12601277-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
539

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.30784410915585

> <r_i_glide_ligand_efficiency>
-0.332313764366234

> <r_i_glide_ligand_efficiency_sa>
-0.971691340616574

> <r_i_glide_ligand_efficiency_ln>
-1.96920801986756

> <r_i_glide_gscore>
-8.30784410915585

> <r_i_glide_evdw>
-39.838493347168

> <r_i_glide_ecoul>
-1.06351518630981

> <r_i_glide_energy>
-40.9020085334778

> <r_i_glide_einternal>
2.02536582946777

> <r_i_glide_emodel>
-58.8011677938116

> <i_i_glide_confnum>
58

> <i_i_glide_posenum>
385

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
12601277

> <s_rge_R1_s_m_title>
12601277

> <s_rge_R1_s_m_entry_id>
16366

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.223

> <s_rge_R1_s_m_smiles>
[*]N(C1)CC[C@@H]1OC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
150

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
223

> <r_rge_R1_r_sd_MW>
101.1469

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
21.26

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.437

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CO[C@H]1CCNC1

> <i_rge_R1_i_sd_canvasUID>
168

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CO[C@H]1CCNC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
e703043239dc7db3c3d4ec614f1df63617b656578b537453d046b135

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-44.1442645579737

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.37759497360457

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.67436199494296

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0035851232269124

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.7605996337202

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
29.2867814527817

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.9636282750562

> <r_psp_Lig_Strain_Energy>
6.97648890354573

> <r_psp_Lig_Strain_Coulomb>
-0.22390123300147

> <r_psp_Lig_Strain_Covalent>
3.67456286305524

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0272926242873339

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.177478373510823

> <r_psp_Lig_Strain_vdW>
3.73059827129009

> <r_psp_Ligand_Energy>
18.5291934923219

> <r_psp_Ligand_Coulomb>
-9.14571751222131

> <r_psp_Ligand_Covalent>
27.8077523114315

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.58079235274003

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.48475513348384

> <r_psp_Ligand_vdW>
10.9327061793356

> <r_psp_Complex_Energy>
-34120.8661117994

> <r_psp_Complex_Coulomb>
-26473.4391264288

> <r_psp_Complex_Covalent>
4421.88864012778

> <r_psp_Complex_Hbond>
-550.101190206408

> <r_psp_Complex_Lipo>
-2176.86602432394

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5186.74975404329

> <r_psp_Complex_vdW>
-4059.34612293721

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-51.1207534614659

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.15369374064176

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00358512322668503

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.7333070094278

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
29.4642598262944

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.6942265463508

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.76577058231895

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.64865587347842

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.4635135970973

> <r_i_glide_lipo>
-4.68803395461401

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.11852318884861

> <r_i_glide_erotb>
0.650164979611641

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1384

> <s_rge_R1_s_st_Chirality_1>
3_S_2_7_4_11

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   341.452

> <r_qp_dipole>
     7.363

> <r_qp_SASA>
   628.476

> <r_qp_FOSA>
   428.964

> <r_qp_FISA>
    34.933

> <r_qp_PISA>
   164.579

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1130.424

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.200

> <r_qp_dip^2/V>
   0.0479536

> <r_qp_ACxDN^.5/SA>
   0.0117012

> <r_qp_glob>
   0.8350340

> <r_qp_QPpolrz>
    38.731

> <r_qp_QPlogPC16>
    10.577

> <r_qp_QPlogPoct>
    18.580

> <r_qp_QPlogPw>
     9.978

> <r_qp_QPlogPo/w>
     3.481

> <r_qp_QPlogS>
    -4.063

> <r_qp_CIQPlogS>
    -3.531

> <r_qp_QPlogHERG>
    -5.712

> <r_qp_QPPCaco>
  1152.218

> <r_qp_QPlogBB>
     0.447

> <r_qp_QPPMDCK>
   637.883

> <r_qp_QPlogKp>
    -3.358

> <r_qp_IP(eV)>
     8.407

> <r_qp_EA(eV)>
     0.521

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.519

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    60.869

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0129589945736512

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,13312451
                    3D
 Structure written by MMmdl.
 46 49  0  0  1  0            999 V2000
   -3.3657    1.7240   -0.4291 C   0  0  0  0  0  0
   -2.2938    0.8341   -0.2976 C   0  0  0  0  0  0
   -0.9439    1.2661   -0.1319 C   0  0  0  0  0  0
   -0.6994    2.6541   -0.1052 C   0  0  0  0  0  0
   -1.7642    3.5431   -0.2361 C   0  0  0  0  0  0
   -3.0676    3.0848   -0.3942 C   0  0  0  0  0  0
   -0.1298    0.0709   -0.0264 C   0  0  0  0  0  0
   -0.9903   -1.0272   -0.1425 C   0  0  0  0  0  0
   -2.2716   -0.5398   -0.2931 N   0  0  0  0  0  0
   -0.6721   -2.4441   -0.0844 C   0  0  0  0  0  0
   -1.7011   -3.2781   -0.3417 N   0  0  0  0  0  0
    0.4682   -2.8357    0.1706 O   0  0  0  0  0  0
   -1.6430   -4.7415   -0.3245 C   0  0  0  0  0  0
   -1.4485   -5.3719    1.0812 C   0  0  0  0  0  0
   -1.4483   -6.9134    1.0746 C   0  0  0  0  0  0
   -2.6648   -7.4955    0.3367 C   0  0  0  0  0  0
   -2.7649   -6.9416   -1.0937 C   0  0  0  0  0  0
   -2.7955   -5.4007   -1.1209 C   0  0  0  0  0  0
   -4.3826    1.3813   -0.5529 H   0  0  0  0  0  0
    0.2957    3.0496    0.0154 H   0  0  0  0  0  0
   -1.5751    4.6065   -0.2141 H   0  0  0  0  0  0
   -3.8689    3.8026   -0.4923 H   0  0  0  0  0  0
   -3.0674   -1.1539   -0.3857 H   0  0  0  0  0  0
   -2.6183   -2.8784   -0.4730 H   0  0  0  0  0  0
   -0.7447   -5.0153   -0.8846 H   0  0  0  0  0  0
   -0.5196   -5.0204    1.5327 H   0  0  0  0  0  0
   -2.2601   -5.0396    1.7306 H   0  0  0  0  0  0
   -0.5331   -7.2706    0.5995 H   0  0  0  0  0  0
   -1.4223   -7.2879    2.0989 H   0  0  0  0  0  0
   -2.5976   -8.5837    0.3102 H   0  0  0  0  0  0
   -3.5768   -7.2585    0.8872 H   0  0  0  0  0  0
   -1.9146   -7.2963   -1.6787 H   0  0  0  0  0  0
   -3.6549   -7.3383   -1.5838 H   0  0  0  0  0  0
   -3.7473   -5.0794   -0.6945 H   0  0  0  0  0  0
   -2.7820   -5.0588   -2.1571 H   0  0  0  0  0  0
    1.2374    0.0447    0.1508 N   0  0  0  0  0  0
    2.1574    1.1497    0.3734 C   0  0  0  0  0  0
    2.1212    1.7839    1.7705 C   0  0  0  0  0  0
    3.5482    1.4223    2.0010 O   0  0  0  0  0  0
    3.6024    0.7383    0.6779 C   0  0  0  0  0  0
    1.7025   -0.8498    0.2210 H   0  0  0  0  0  0
    2.0757    1.8533   -0.4550 H   0  0  0  0  0  0
    2.0197    2.8695    1.7919 H   0  0  0  0  0  0
    1.5027    1.2808    2.5159 H   0  0  0  0  0  0
    3.7826   -0.3264    0.8380 H   0  0  0  0  0  0
    4.3659    1.2132    0.0603 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 41  1  0  0  0
 37 40  1  0  0  0
 37 38  1  0  0  0
 37 42  1  0  0  0
 38 39  1  0  0  0
 38 43  1  0  0  0
 38 44  1  0  0  0
 39 40  1  0  0  0
 40 45  1  0  0  0
 40 46  1  0  0  0
M  END
> <s_m_entry_id>
7257

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34106.5123699981

> <r_psp_Prime_Solv_GB>
-5190.75250971058

> <r_psp_Prime_Coulomb>
-26452.8013924456

> <r_psp_Prime_vdW>
-4057.67950038691

> <r_psp_Prime_Covalent>
4414.9180800371

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.83836214832

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.106151356242

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.243227759161

> <r_psp_Prime_Bond_SGB>
49976.7125964602

> <r_psp_Prime_Angle_Covalent>
2224.03980455645

> <r_psp_Prime_Angle_SGB>
-21646.4071464918

> <r_psp_Prime_Torsion_Covalent>
1723.63504772148

> <r_psp_Prime_NB14_LJ>
4237.12961319886

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25573.2295762078

> <r_psp_Prime_NB14_SGB>
-15631.4295195443

> <r_psp_Prime_NBShort_LJ>
-7880.26049110398

> <r_psp_Prime_NBShort_Lipo>
-2173.83836214832

> <r_psp_Prime_NBShort_Elec>
-53045.0505595818

> <r_psp_Prime_NBShort_SGB>
18025.7845251181

> <r_psp_Prime_NBLong_LJ>
-414.548622481793

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.01959092839

> <r_psp_Prime_NBLong_SGB>
-1166.89563624727

> <r_psp_Prime_Self_SGB>
-34748.5173290053

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
181

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtOSF1bQ0hdM1tDSDJdT1tDSDJdMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.951258

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,13312451-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1780

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-7.80181343628788

> <r_i_glide_ligand_efficiency>
-0.339209279838604

> <r_i_glide_ligand_efficiency_sa>
-0.964666069183999

> <r_i_glide_ligand_efficiency_ln>
-1.88654923182742

> <r_i_glide_gscore>
-7.80181343628788

> <r_i_glide_evdw>
-43.4372444152832

> <r_i_glide_ecoul>
-1.04663097858429

> <r_i_glide_energy>
-44.4838753938675

> <r_i_glide_einternal>
1.98339736461639

> <r_i_glide_emodel>
-64.3835521242138

> <i_i_glide_confnum>
135

> <i_i_glide_posenum>
66

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
13312451

> <s_rge_R1_s_m_title>
13312451

> <s_rge_R1_s_m_entry_id>
17484

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.778

> <s_rge_R1_s_m_smiles>
[*]NC1COC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
636

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
778

> <r_rge_R1_r_sd_MW>
73.0938

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
5

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
35.25

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.9312

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NC1COC1

> <i_rge_R1_i_sd_canvasUID>
719

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NC1COC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
703a774595852eabfa900b7fabd1dd5f6a7d9f365223c4776ace5479

> <i_psp_number_heavy_atoms>
23

> <r_psp_MMGBSA_dG_Bind>
-44.8700078000038

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.46971410098922

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.0769079915126

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00854627306091515

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.9106339556934

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
26.7783874989464

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.3364089606371

> <r_psp_Lig_Strain_Energy>
2.88915880383203

> <r_psp_Lig_Strain_Coulomb>
-0.319619740925035

> <r_psp_Lig_Strain_Covalent>
2.07710885962667

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.014969659302174

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.164134828107052

> <r_psp_Lig_Strain_vdW>
0.982504516325514

> <r_psp_Ligand_Energy>
33.6086785357137

> <r_psp_Ligand_Coulomb>
11.5841355984044

> <r_psp_Ligand_Covalent>
22.4346462241736

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.40309585514554

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.9791168469321

> <r_psp_Ligand_vdW>
11.9721094152133

> <r_psp_Complex_Energy>
-34106.5123699981

> <r_psp_Complex_Coulomb>
-26452.8013924456

> <r_psp_Complex_Covalent>
4414.9180800371

> <r_psp_Complex_Hbond>
-550.106151356242

> <r_psp_Complex_Lipo>
-2173.83836214832

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.75250971058

> <r_psp_Complex_vdW>
-4057.67950038691

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-47.7591666037843

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.15009436010223

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00854627306068778

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.8956642963863

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
26.6142526708418

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-47.3189134769673

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.95086990434799

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.92630485652199

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.8499747447773

> <r_i_glide_lipo>
-4.37406109499613

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.04443774651115

> <r_i_glide_erotb>
0.9455422727712

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2052

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   313.399

> <r_qp_dipole>
     6.467

> <r_qp_SASA>
   588.304

> <r_qp_FOSA>
   364.634

> <r_qp_FISA>
    60.653

> <r_qp_PISA>
   163.018

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1033.239

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0404777

> <r_qp_ACxDN^.5/SA>
   0.0108175

> <r_qp_glob>
   0.8401630

> <r_qp_QPpolrz>
    34.185

> <r_qp_QPlogPC16>
     9.830

> <r_qp_QPlogPoct>
    16.589

> <r_qp_QPlogPw>
     9.136

> <r_qp_QPlogPo/w>
     2.969

> <r_qp_QPlogS>
    -3.417

> <r_qp_CIQPlogS>
    -2.995

> <r_qp_QPlogHERG>
    -5.622

> <r_qp_QPPCaco>
   657.099

> <r_qp_QPlogBB>
     0.148

> <r_qp_QPPMDCK>
   347.624

> <r_qp_QPlogKp>
    -3.742

> <r_qp_IP(eV)>
     7.538

> <r_qp_EA(eV)>
     0.313

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.343

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    94.758

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    71.416

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.0217615494919959

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,13335879
                    3D
 Structure written by MMmdl.
 49 52  0  0  1  0            999 V2000
   -3.4547    1.6293    0.0134 C   0  0  0  0  0  0
   -2.3453    0.7766    0.0138 C   0  0  0  0  0  0
   -0.9993    1.2521    0.0219 C   0  0  0  0  0  0
   -0.8031    2.6481    0.0234 C   0  0  0  0  0  0
   -1.9048    3.5008    0.0227 C   0  0  0  0  0  0
   -3.2012    2.9991    0.0189 C   0  0  0  0  0  0
   -0.1409    0.0821    0.0255 C   0  0  0  0  0  0
   -0.9760   -1.0422    0.0100 C   0  0  0  0  0  0
   -2.2802   -0.5951    0.0049 N   0  0  0  0  0  0
   -0.6107   -2.4500   -0.0024 C   0  0  0  0  0  0
   -1.6471   -3.3140    0.0069 N   0  0  0  0  0  0
    0.5692   -2.8048   -0.0181 O   0  0  0  0  0  0
   -1.5600   -4.7765    0.0017 C   0  0  0  0  0  0
   -2.1537   -5.4143    1.2822 C   0  0  0  0  0  0
   -2.1560   -6.9558    1.2638 C   0  0  0  0  0  0
   -2.8124   -7.5205   -0.0062 C   0  0  0  0  0  0
   -2.1560   -6.9485   -1.2731 C   0  0  0  0  0  0
   -2.1531   -5.4069   -1.2829 C   0  0  0  0  0  0
   -4.4666    1.2517    0.0078 H   0  0  0  0  0  0
    0.1828    3.0804    0.0232 H   0  0  0  0  0  0
   -1.7494    4.5698    0.0239 H   0  0  0  0  0  0
   -4.0323    3.6892    0.0182 H   0  0  0  0  0  0
   -3.0620   -1.2336   -0.0057 H   0  0  0  0  0  0
   -2.5820   -2.9346    0.0145 H   0  0  0  0  0  0
   -0.5078   -5.0723    0.0013 H   0  0  0  0  0  0
   -1.6055   -5.0678    2.1596 H   0  0  0  0  0  0
   -3.1844   -5.0773    1.4039 H   0  0  0  0  0  0
   -1.1291   -7.3187    1.3322 H   0  0  0  0  0  0
   -2.6700   -7.3362    2.1474 H   0  0  0  0  0  0
   -2.7414   -8.6090   -0.0092 H   0  0  0  0  0  0
   -3.8775   -7.2838   -0.0053 H   0  0  0  0  0  0
   -1.1294   -7.3115   -1.3436 H   0  0  0  0  0  0
   -2.6706   -7.3238   -2.1587 H   0  0  0  0  0  0
   -3.1839   -5.0688   -1.4033 H   0  0  0  0  0  0
   -1.6040   -5.0556   -2.1580 H   0  0  0  0  0  0
    2.1394    2.6563   -2.1993 N   0  0  0  0  0  0
    2.1612    2.0135   -1.2369 C   0  0  0  0  0  0
    2.1891    1.1937   -0.0099 C   0  0  0  0  0  0
    1.2391    0.0858    0.0379 N   0  0  0  0  0  0
    2.2559    2.0584    1.2694 C   0  0  0  0  0  0
    3.4508    1.2261    1.7479 C   0  0  0  0  0  0
    3.6372    0.7577    0.3003 C   0  0  0  0  0  0
    1.7103   -0.7961   -0.1084 H   0  0  0  0  0  0
    2.5055    3.1047    1.0807 H   0  0  0  0  0  0
    1.3794    2.0197    1.9179 H   0  0  0  0  0  0
    4.2813    1.7952    2.1671 H   0  0  0  0  0  0
    3.1698    0.4209    2.4286 H   0  0  0  0  0  0
    3.8513   -0.3054    0.1783 H   0  0  0  0  0  0
    4.3961    1.3277   -0.2404 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  3  0  0  0
 37 38  1  0  0  0
 38 42  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 39 43  1  0  0  0
 40 41  1  0  0  0
 40 44  1  0  0  0
 40 45  1  0  0  0
 41 42  1  0  0  0
 41 46  1  0  0  0
 41 47  1  0  0  0
 42 48  1  0  0  0
 42 49  1  0  0  0
M  END
> <s_m_entry_id>
7456

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34076.1905274071

> <r_psp_Prime_Solv_GB>
-5189.00856384671

> <r_psp_Prime_Coulomb>
-26445.6104835695

> <r_psp_Prime_vdW>
-4058.74813693086

> <r_psp_Prime_Covalent>
4439.53789138427

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.9697366467

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.13896381005

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
469.032314820304

> <r_psp_Prime_Bond_SGB>
49969.8924111522

> <r_psp_Prime_Angle_Covalent>
2231.67716658862

> <r_psp_Prime_Angle_SGB>
-21646.7110699454

> <r_psp_Prime_Torsion_Covalent>
1738.82840997535

> <r_psp_Prime_NB14_LJ>
4238.80459794126

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25601.6502822335

> <r_psp_Prime_NB14_SGB>
-15628.9904703698

> <r_psp_Prime_NBShort_LJ>
-7882.40109814362

> <r_psp_Prime_NBShort_Lipo>
-2175.9697366467

> <r_psp_Prime_NBShort_Elec>
-53063.5324999951

> <r_psp_Prime_NBShort_SGB>
18021.875142573

> <r_psp_Prime_NBLong_LJ>
-415.151636728503

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.27173419222

> <r_psp_Prime_NBLong_SGB>
-1163.79032125507

> <r_psp_Prime_Self_SGB>
-34741.2842560016

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
380

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtOSF1DMyhDI04pW0NIMl1bQ0gyXVtDSDJdMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0001

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0001

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
53.246754

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,13335879-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
545

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.19406873982538

> <r_i_glide_ligand_efficiency>
-0.327762749593015

> <r_i_glide_ligand_efficiency_sa>
-0.958384092707091

> <r_i_glide_ligand_efficiency_ln>
-1.94223984776356

> <r_i_glide_gscore>
-8.19406873982538

> <r_i_glide_evdw>
-39.578685760498

> <r_i_glide_ecoul>
-0.751790344715118

> <r_i_glide_energy>
-40.3304761052132

> <r_i_glide_einternal>
8.01984786987305

> <r_i_glide_emodel>
-52.9750705652791

> <i_i_glide_confnum>
234

> <i_i_glide_posenum>
80

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
13335879

> <s_rge_R1_s_m_title>
13335879

> <s_rge_R1_s_m_entry_id>
16371

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.226

> <s_rge_R1_s_m_smiles>
[*]NC1(C#N)CCC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
153

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
226

> <r_rge_R1_r_sd_MW>
96.1304

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
49.81

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.0985

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
N#CC1(N)CCC1

> <i_rge_R1_i_sd_canvasUID>
171

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
N#CC1(N)CCC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
f8e6cedc89c8ce6f03b4a8f4acdd469c0adf5abaf691540618a1d5a5

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-41.9309633089433

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-2.49581378266885

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.78368386759666

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0413587268690208

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.5435222654

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.1181797298013

> <r_psp_MMGBSA_dG_Bind_vdW>
-48.7521321313147

> <r_psp_Lig_Strain_Energy>
7.75167513272018

> <r_psp_Lig_Strain_Coulomb>
1.08710479681429

> <r_psp_Lig_Strain_Covalent>
4.78388473571138

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.00843378992543231

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.414927549837984

> <r_psp_Lig_Strain_vdW>
2.30404693995793

> <r_psp_Ligand_Energy>
60.9914766356559

> <r_psp_Ligand_Coulomb>
15.8011441562012

> <r_psp_Ligand_Covalent>
44.347681695263

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.90158204382448

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.5749632139252

> <r_psp_Ligand_vdW>
13.3191960419414

> <r_psp_Complex_Energy>
-34076.1905274071

> <r_psp_Complex_Coulomb>
-26445.6104835695

> <r_psp_Complex_Covalent>
4439.53789138427

> <r_psp_Complex_Hbond>
-550.13896381005

> <r_psp_Complex_Lipo>
-2175.9697366467

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.00856384671

> <r_psp_Complex_vdW>
-4058.74813693086

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.6826384416127

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.58291857952281

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0413587268687934

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.5350884754694

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.5331072796416

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-51.0561790712773

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.67723853235773

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.5158577985366

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.93889487379099

> <r_i_glide_lipo>
-4.60197766332644

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.32726105486758

> <r_i_glide_erotb>
0.834305371316917

> <r_i_glide_esite>
-0.00743255321610189

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1594

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   336.436

> <r_qp_dipole>
     7.083

> <r_qp_SASA>
   654.849

> <r_qp_FOSA>
   382.726

> <r_qp_FISA>
   116.196

> <r_qp_PISA>
   155.927

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1142.829

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0438987

> <r_qp_ACxDN^.5/SA>
   0.0086384

> <r_qp_glob>
   0.8072559

> <r_qp_QPpolrz>
    37.861

> <r_qp_QPlogPC16>
    11.201

> <r_qp_QPlogPoct>
    17.790

> <r_qp_QPlogPw>
     8.912

> <r_qp_QPlogPo/w>
     3.438

> <r_qp_QPlogS>
    -5.559

> <r_qp_CIQPlogS>
    -4.566

> <r_qp_QPlogHERG>
    -6.121

> <r_qp_QPPCaco>
   195.396

> <r_qp_QPlogBB>
    -0.528

> <r_qp_QPPMDCK>
    93.712

> <r_qp_QPlogKp>
    -4.694

> <r_qp_IP(eV)>
     7.695

> <r_qp_EA(eV)>
     0.370

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.658

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    88.077

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    84.995

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
1.87786639177061e-005

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,13732187
                    3D
 Structure written by MMmdl.
 56 58  0  0  1  0            999 V2000
   -3.1230   -1.5409    0.4697 C   0  0  0  0  0  0
   -2.0966   -0.6102    0.2740 C   0  0  0  0  0  0
   -0.7362   -0.9932    0.0941 C   0  0  0  0  0  0
   -0.4248   -2.3657    0.1027 C   0  0  0  0  0  0
   -1.4444   -3.2951    0.2988 C   0  0  0  0  0  0
   -2.7628   -2.8880    0.4796 C   0  0  0  0  0  0
    0.0282    0.2219   -0.0666 C   0  0  0  0  0  0
   -0.8710    1.2922    0.0022 C   0  0  0  0  0  0
   -2.1300    0.7631    0.2008 N   0  0  0  0  0  0
   -0.6151    2.7098   -0.1665 C   0  0  0  0  0  0
   -1.6087    3.5241    0.2450 N   0  0  0  0  0  0
    0.4484    3.1186   -0.6353 O   0  0  0  0  0  0
   -1.6034    4.9865    0.1670 C   0  0  0  0  0  0
   -1.7141    5.5622   -1.2704 C   0  0  0  0  0  0
   -1.7642    7.1022   -1.3198 C   0  0  0  0  0  0
   -2.8298    7.6822   -0.3760 C   0  0  0  0  0  0
   -2.6246    7.1874    1.0648 C   0  0  0  0  0  0
   -2.5946    5.6487    1.1546 C   0  0  0  0  0  0
   -4.1511   -1.2396    0.6056 H   0  0  0  0  0  0
    0.5891   -2.7063   -0.0419 H   0  0  0  0  0  0
   -1.2084   -4.3492    0.3094 H   0  0  0  0  0  0
   -3.5277   -3.6361    0.6281 H   0  0  0  0  0  0
   -2.9487    1.3496    0.2708 H   0  0  0  0  0  0
   -2.4692    3.1050    0.5647 H   0  0  0  0  0  0
   -0.6214    5.3068    0.5254 H   0  0  0  0  0  0
   -0.8837    5.2145   -1.8864 H   0  0  0  0  0  0
   -2.6279    5.1832   -1.7305 H   0  0  0  0  0  0
   -0.7860    7.5031   -1.0494 H   0  0  0  0  0  0
   -1.9540    7.4336   -2.3414 H   0  0  0  0  0  0
   -2.7970    8.7721   -0.4034 H   0  0  0  0  0  0
   -3.8238    7.3970   -0.7243 H   0  0  0  0  0  0
   -1.6885    7.5899    1.4548 H   0  0  0  0  0  0
   -3.4131    7.5804    1.7078 H   0  0  0  0  0  0
   -3.6008    5.2839    0.9419 H   0  0  0  0  0  0
   -2.3606    5.3531    2.1786 H   0  0  0  0  0  0
    2.4336    1.7248    2.2298 C   0  0  0  0  0  0
    2.3064    0.1845    2.1746 C   0  0  0  0  0  0
    3.5156   -0.4301    2.9182 C   0  0  0  0  0  0
    1.0212   -0.2559    2.9174 C   0  0  0  0  0  0
    2.3543   -0.3241    0.6974 C   0  0  0  0  0  0
    1.3929    0.2441   -0.2625 N   0  0  0  0  0  0
    1.8485    0.1688   -1.6468 C   0  0  0  0  0  0
    2.5044    2.0849    3.2570 H   0  0  0  0  0  0
    1.5735    2.2185    1.7792 H   0  0  0  0  0  0
    3.3219    2.0722    1.7003 H   0  0  0  0  0  0
    4.4612   -0.1404    2.4573 H   0  0  0  0  0  0
    3.4751   -1.5204    2.9173 H   0  0  0  0  0  0
    3.5564   -0.1089    3.9603 H   0  0  0  0  0  0
    1.0993   -0.0770    3.9906 H   0  0  0  0  0  0
    0.8243   -1.3201    2.7808 H   0  0  0  0  0  0
    0.1399    0.2896    2.5833 H   0  0  0  0  0  0
    3.3644   -0.1667    0.3152 H   0  0  0  0  0  0
    2.2253   -1.4062    0.6994 H   0  0  0  0  0  0
    1.4049    0.9527   -2.2620 H   0  0  0  0  0  0
    1.7059   -0.8287   -2.0646 H   0  0  0  0  0  0
    2.9227    0.3507   -1.6984 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 38 46  1  0  0  0
 38 47  1  0  0  0
 38 48  1  0  0  0
 39 49  1  0  0  0
 39 50  1  0  0  0
 39 51  1  0  0  0
 40 41  1  0  0  0
 40 52  1  0  0  0
 40 53  1  0  0  0
 41 42  1  0  0  0
 42 54  1  0  0  0
 42 55  1  0  0  0
 42 56  1  0  0  0
M  END
> <s_m_entry_id>
7889

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34115.958160468

> <r_psp_Prime_Solv_GB>
-5190.81729962102

> <r_psp_Prime_Coulomb>
-26479.4406622652

> <r_psp_Prime_vdW>
-4043.94134832596

> <r_psp_Prime_Covalent>
4424.71036142414

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2180.10961556168

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.107062130716

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
469.671900560379

> <r_psp_Prime_Bond_SGB>
49966.9533457574

> <r_psp_Prime_Angle_Covalent>
2226.01519159375

> <r_psp_Prime_Angle_SGB>
-21654.6132853425

> <r_psp_Prime_Torsion_Covalent>
1729.02326927001

> <r_psp_Prime_NB14_LJ>
4242.15920775957

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25540.8862756466

> <r_psp_Prime_NB14_SGB>
-15616.9906804908

> <r_psp_Prime_NBShort_LJ>
-7871.3881107695

> <r_psp_Prime_NBShort_Lipo>
-2180.10961556168

> <r_psp_Prime_NBShort_Elec>
-53038.2644928377

> <r_psp_Prime_NBShort_SGB>
18017.9633573642

> <r_psp_Prime_NBLong_LJ>
-414.712445316023

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.93755492599

> <r_psp_Prime_NBLong_SGB>
-1166.32541021637

> <r_psp_Prime_Self_SGB>
-34737.804626693

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
813

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oW0NIM10pW0NIMl1DKFtDSDNdKShbQ0gzXSlbQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF0zW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTM=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0068

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0068

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
38.604311

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,13732187-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1912

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.20775265461827

> <r_i_glide_ligand_efficiency>
-0.328310106184731

> <r_i_glide_ligand_efficiency_sa>
-0.959984573088679

> <r_i_glide_ligand_efficiency_ln>
-1.94548334564331

> <r_i_glide_gscore>
-8.20775265461827

> <r_i_glide_evdw>
-35.2950286865234

> <r_i_glide_ecoul>
-0.781715571880341

> <r_i_glide_energy>
-36.0767442584038

> <r_i_glide_einternal>
4.29767227172852

> <r_i_glide_emodel>
-51.6257250304552

> <i_i_glide_confnum>
232

> <i_i_glide_posenum>
62

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
13732187

> <s_rge_R1_s_m_title>
13732187

> <s_rge_R1_s_m_entry_id>
17582

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.825

> <s_rge_R1_s_m_smiles>
[*]N(C)CC(C)(C)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
680

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
825

> <r_rge_R1_r_sd_MW>
101.19

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
12.03

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.2497

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(C)(C)CNC

> <i_rge_R1_i_sd_canvasUID>
766

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(C)(C)CNC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
802a2657d3c1843062299ca35607714766a0672db06429da1ff50171

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-35.4300247083956

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.71795906555417

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.28860718751457

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00945704753462451

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.677794340681

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
22.834345210892

> <r_psp_MMGBSA_dG_Bind_vdW>
-32.147766652949

> <r_psp_Lig_Strain_Energy>
14.6832162715232

> <r_psp_Lig_Strain_Coulomb>
-0.997442814634631

> <r_psp_Lig_Strain_Covalent>
5.28880805562534

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.185427354469919

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.298443523328174

> <r_psp_Lig_Strain_vdW>
9.90798015273444

> <r_psp_Ligand_Energy>
14.7229049742317

> <r_psp_Ligand_Coulomb>
-15.8068892566233

> <r_psp_Ligand_Covalent>
29.0152284152149

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.90718888351741

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-7.09986446932196

> <r_psp_Ligand_vdW>
11.5216191684795

> <r_psp_Complex_Energy>
-34115.958160468

> <r_psp_Complex_Coulomb>
-26479.4406622652

> <r_psp_Complex_Covalent>
4424.71036142414

> <r_psp_Complex_Hbond>
-550.107062130716

> <r_psp_Complex_Lipo>
-2180.10961556168

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.81729962102

> <r_psp_Complex_vdW>
-4043.94134832596

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.1132409798665

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.72051625095992

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00945704753439713

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.863221695146

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
22.5359016875655

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-42.0557468056882

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.41720098833583

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.12580148250374

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.39797760805214

> <r_i_glide_lipo>
-4.80238592281783

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.33588245264246

> <r_i_glide_erotb>
0.812524490950244

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1575

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   341.495

> <r_qp_dipole>
     5.741

> <r_qp_SASA>
   653.290

> <r_qp_FOSA>
   473.703

> <r_qp_FISA>
    33.216

> <r_qp_PISA>
   146.370

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1195.675

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0275613

> <r_qp_ACxDN^.5/SA>
   0.0075767

> <r_qp_glob>
   0.8339396

> <r_qp_QPpolrz>
    39.884

> <r_qp_QPlogPC16>
    11.045

> <r_qp_QPlogPoct>
    17.699

> <r_qp_QPlogPw>
     7.787

> <r_qp_QPlogPo/w>
     4.542

> <r_qp_QPlogS>
    -4.685

> <r_qp_CIQPlogS>
    -4.107

> <r_qp_QPlogHERG>
    -5.643

> <r_qp_QPPCaco>
  1196.220

> <r_qp_QPlogBB>
     0.342

> <r_qp_QPPMDCK>
   664.254

> <r_qp_QPlogKp>
    -3.199

> <r_qp_IP(eV)>
     8.019

> <r_qp_EA(eV)>
     0.384

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.899

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    48.140

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0044635183518191

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,13747863
                    3D
 Structure written by MMmdl.
 54 57  0  0  1  0            999 V2000
   -3.5071   -1.6393    0.1495 C   0  0  0  0  0  0
   -2.3874   -0.8001    0.1293 C   0  0  0  0  0  0
   -1.0611   -1.2947   -0.0185 C   0  0  0  0  0  0
   -0.8779   -2.6832   -0.1532 C   0  0  0  0  0  0
   -1.9904   -3.5223   -0.1356 C   0  0  0  0  0  0
   -3.2752   -3.0079    0.0129 C   0  0  0  0  0  0
   -0.1723   -0.1590    0.0053 C   0  0  0  0  0  0
   -0.9700    0.9867    0.1550 C   0  0  0  0  0  0
   -2.2821    0.5662    0.2408 N   0  0  0  0  0  0
   -0.5850    2.3719    0.3324 C   0  0  0  0  0  0
   -1.5302    3.2715   -0.0093 N   0  0  0  0  0  0
    0.5251    2.6840    0.7627 O   0  0  0  0  0  0
   -1.4066    4.7268    0.1025 C   0  0  0  0  0  0
   -2.4421    5.4905   -0.7582 C   0  0  0  0  0  0
   -2.3386    7.0240   -0.6374 C   0  0  0  0  0  0
   -2.3450    7.4950    0.8257 C   0  0  0  0  0  0
   -1.2345    6.8078    1.6360 C   0  0  0  0  0  0
   -1.3153    5.2706    1.5543 C   0  0  0  0  0  0
   -4.5096   -1.2540    0.2643 H   0  0  0  0  0  0
    0.1119   -3.0998   -0.2697 H   0  0  0  0  0  0
   -1.8540   -4.5890   -0.2390 H   0  0  0  0  0  0
   -4.1147   -3.6877    0.0222 H   0  0  0  0  0  0
   -3.0403    1.2182    0.3801 H   0  0  0  0  0  0
   -2.4327    2.9282   -0.3028 H   0  0  0  0  0  0
   -0.4452    4.9798   -0.3525 H   0  0  0  0  0  0
   -2.3453    5.2047   -1.8068 H   0  0  0  0  0  0
   -3.4455    5.1991   -0.4428 H   0  0  0  0  0  0
   -1.4210    7.3624   -1.1214 H   0  0  0  0  0  0
   -3.1587    7.4943   -1.1814 H   0  0  0  0  0  0
   -2.2210    8.5779    0.8686 H   0  0  0  0  0  0
   -3.3150    7.2804    1.2770 H   0  0  0  0  0  0
   -0.2619    7.1368    1.2668 H   0  0  0  0  0  0
   -1.2847    7.1257    2.6781 H   0  0  0  0  0  0
   -2.2014    4.9514    2.1050 H   0  0  0  0  0  0
   -0.4537    4.8453    2.0703 H   0  0  0  0  0  0
    1.9306    0.4977   -1.0928 C   0  0  0  0  0  0
    1.1941   -0.3187   -0.1268 N   0  0  0  0  0  0
    1.9693   -0.8568    1.0032 C   0  0  2  0  0  0
    2.3243    0.2375    2.0372 C   0  0  0  0  0  0
    3.1558   -1.7525    0.5448 C   0  0  0  0  0  0
    4.5748   -1.2383    0.4668 C   0  0  0  0  0  0
    4.1906   -2.2689    1.5155 C   0  0  0  0  0  0
    1.4746    0.4506   -2.0821 H   0  0  0  0  0  0
    2.9390    0.1099   -1.2271 H   0  0  0  0  0  0
    2.0768    1.5217   -0.7553 H   0  0  0  0  0  0
    1.3032   -1.5491    1.5210 H   0  0  0  0  0  0
    2.8404   -0.1699    2.9052 H   0  0  0  0  0  0
    1.4230    0.7213    2.4142 H   0  0  0  0  0  0
    2.9537    1.0164    1.6064 H   0  0  0  0  0  0
    2.8410   -2.4550   -0.2285 H   0  0  0  0  0  0
    5.1857   -1.5471   -0.3816 H   0  0  0  0  0  0
    4.7936   -0.2176    0.7793 H   0  0  0  0  0  0
    4.1432   -1.9735    2.5631 H   0  0  0  0  0  0
    4.5364   -3.2961    1.3977 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 46  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 39 49  1  0  0  0
 40 42  1  0  0  0
 40 41  1  0  0  0
 40 50  1  0  0  0
 41 42  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
 42 53  1  0  0  0
 42 54  1  0  0  0
M  END
> <s_m_entry_id>
7861

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34106.6385257251

> <r_psp_Prime_Solv_GB>
-5187.90269419018

> <r_psp_Prime_Coulomb>
-26468.9595048632

> <r_psp_Prime_vdW>
-4047.98433839721

> <r_psp_Prime_Covalent>
4423.41672244733

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.85410684647

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.102069887816

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.426803376387

> <r_psp_Prime_Bond_SGB>
49961.2472476198

> <r_psp_Prime_Angle_Covalent>
2224.24940385518

> <r_psp_Prime_Angle_SGB>
-21645.3388885737

> <r_psp_Prime_Torsion_Covalent>
1730.74051521576

> <r_psp_Prime_NB14_LJ>
4243.28057119614

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25575.5841537538

> <r_psp_Prime_NB14_SGB>
-15625.8269304997

> <r_psp_Prime_NBShort_LJ>
-7876.37629342318

> <r_psp_Prime_NBShort_Lipo>
-2178.85410684647

> <r_psp_Prime_NBShort_Elec>
-53063.6753508699

> <r_psp_Prime_NBShort_SGB>
18018.8076300527

> <r_psp_Prime_NBLong_LJ>
-414.888616170175

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.13169225288

> <r_psp_Prime_NBLong_SGB>
-1161.33349744615

> <r_psp_Prime_Self_SGB>
-34735.4582553431

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
785

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oW0NIM10pW0NASF0oW0NIM10pW0NIXTNbQ0gyXVtDSDJdMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0113

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0113

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
45.037388

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,13747863-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
548

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.32777805936166

> <r_i_glide_ligand_efficiency>
-0.333111122374466

> <r_i_glide_ligand_efficiency_sa>
-0.974022829573851

> <r_i_glide_ligand_efficiency_ln>
-1.97393296343863

> <r_i_glide_gscore>
-8.32777805936166

> <r_i_glide_evdw>
-36.3799819946289

> <r_i_glide_ecoul>
-1.31743514537811

> <r_i_glide_energy>
-37.697417140007

> <r_i_glide_einternal>
8.16405963897705

> <r_i_glide_emodel>
-50.835446308935

> <i_i_glide_confnum>
186

> <i_i_glide_posenum>
376

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
13747863

> <s_rge_R1_s_m_title>
13747863

> <s_rge_R1_s_m_entry_id>
16373

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.227

> <s_rge_R1_s_m_smiles>
[*]N(C)[C@H](C)C1CC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
154

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
227

> <r_rge_R1_r_sd_MW>
99.1741

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
12.03

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.9819

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CN[C@H](C)C1CC1

> <i_rge_R1_i_sd_canvasUID>
172

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CN[C@H](C)C1CC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
4f128f925357b1b9aa813abc8a4d41f842b0d844900ec8b86d413ef6

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-32.5712782491901

> <r_psp_MMGBSA_dG_Bind_Coulomb>
3.8451460406468

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.40439984584464

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00446480463506305

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.3713764514505

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
22.7548778045957

> <r_psp_MMGBSA_dG_Bind_vdW>
-37.1998606841071

> <r_psp_Lig_Strain_Energy>
17.4898164506864

> <r_psp_Lig_Strain_Coulomb>
9.38524120203237

> <r_psp_Lig_Strain_Covalent>
1.40460071395839

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
2.71926661707174

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-3.87288388517429

> <r_psp_Lig_Strain_vdW>
7.85359180279826

> <r_psp_Ligand_Energy>
21.1837932578787

> <r_psp_Ligand_Coulomb>
-13.8888369608479

> <r_psp_Ligand_Covalent>
31.6057967800743

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-4.95809805754416

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-4.10579163218839

> <r_psp_Ligand_vdW>
12.5307231283848

> <r_psp_Complex_Energy>
-34106.6385257251

> <r_psp_Complex_Coulomb>
-26468.9595048632

> <r_psp_Complex_Covalent>
4423.41672244733

> <r_psp_Complex_Hbond>
-550.102069887816

> <r_psp_Complex_Lipo>
-2178.85410684647

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.90269419018

> <r_psp_Complex_vdW>
-4047.98433839721

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.0610946998277

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.54009516142469

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00446480463483567

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.0906430685172

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
26.6277616897714

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-45.0534524869099

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.3028511299676

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.9542766949514

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-7.72036902750216

> <r_i_glide_lipo>
-5.10375710536124

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.1927249698848

> <r_i_glide_erotb>
0.985318387422532

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1352

> <s_rge_R1_s_st_Chirality_1>
3_R_2_5_4_12

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   339.480

> <r_qp_dipole>
     5.504

> <r_qp_SASA>
   655.397

> <r_qp_FOSA>
   460.176

> <r_qp_FISA>
    33.610

> <r_qp_PISA>
   161.611

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1180.673

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0256602

> <r_qp_ACxDN^.5/SA>
   0.0075523

> <r_qp_glob>
   0.8242908

> <r_qp_QPpolrz>
    39.429

> <r_qp_QPlogPC16>
    11.015

> <r_qp_QPlogPoct>
    17.497

> <r_qp_QPlogPw>
     7.898

> <r_qp_QPlogPo/w>
     4.458

> <r_qp_QPlogS>
    -4.723

> <r_qp_CIQPlogS>
    -3.872

> <r_qp_QPlogHERG>
    -5.872

> <r_qp_QPPCaco>
  1185.980

> <r_qp_QPlogBB>
     0.331

> <r_qp_QPPMDCK>
   658.110

> <r_qp_QPlogKp>
    -3.152

> <r_qp_IP(eV)>
     7.816

> <r_qp_EA(eV)>
     0.347

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.855

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    49.442

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.004529428101701

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,13753670
                    3D
 Structure written by MMmdl.
 56 58  0  0  1  0            999 V2000
    4.7428    2.5450   -2.8504 C   0  0  0  0  0  0
    3.7857    2.2633   -1.8695 C   0  0  0  0  0  0
    3.2800    0.9503   -1.6315 C   0  0  0  0  0  0
    3.7798   -0.0953   -2.4351 C   0  0  0  0  0  0
    4.7326    0.1807   -3.4133 C   0  0  0  0  0  0
    5.2018    1.4739   -3.6142 C   0  0  0  0  0  0
    2.3087    1.0529   -0.5552 C   0  0  0  0  0  0
    2.2685    2.4061   -0.1810 C   0  0  0  0  0  0
    3.1610    3.0941   -0.9731 N   0  0  0  0  0  0
    1.5570    3.0375    0.9118 C   0  0  0  0  0  0
    1.3250    4.3567    0.7501 N   0  0  0  0  0  0
    1.2179    2.3977    1.9078 O   0  0  0  0  0  0
    0.6245    5.2233    1.7017 C   0  0  0  0  0  0
   -0.9137    5.0331    1.7473 C   0  0  0  0  0  0
   -1.6276    5.9974    2.7154 C   0  0  0  0  0  0
   -0.9890    6.0028    4.1140 C   0  0  0  0  0  0
    0.5122    6.3256    4.0406 C   0  0  0  0  0  0
    1.2703    5.3607    3.1081 C   0  0  0  0  0  0
    5.1155    3.5453   -3.0159 H   0  0  0  0  0  0
    3.4368   -1.1098   -2.3174 H   0  0  0  0  0  0
    5.1119   -0.6229   -4.0277 H   0  0  0  0  0  0
    5.9403    1.6521   -4.3823 H   0  0  0  0  0  0
    3.3159    4.0855   -0.8608 H   0  0  0  0  0  0
    1.3476    4.6982   -0.1996 H   0  0  0  0  0  0
    0.7644    6.2138    1.2649 H   0  0  0  0  0  0
   -1.3378    5.1457    0.7487 H   0  0  0  0  0  0
   -1.1338    4.0145    2.0707 H   0  0  0  0  0  0
   -1.6000    7.0072    2.3028 H   0  0  0  0  0  0
   -2.6826    5.7313    2.7910 H   0  0  0  0  0  0
   -1.4951    6.7291    4.7512 H   0  0  0  0  0  0
   -1.1318    5.0297    4.5865 H   0  0  0  0  0  0
    0.6456    7.3495    3.6880 H   0  0  0  0  0  0
    0.9477    6.2918    5.0402 H   0  0  0  0  0  0
    1.2873    4.3863    3.5973 H   0  0  0  0  0  0
    2.3079    5.6852    3.0171 H   0  0  0  0  0  0
   -0.0770   -0.0680   -2.5750 C   0  0  0  0  0  0
   -0.6071   -0.5955   -1.2243 C   0  0  0  0  0  0
   -2.1413   -0.4249   -1.1783 C   0  0  0  0  0  0
    0.1063    0.0389    0.0160 C   0  0  1  0  0  0
   -0.4484   -0.4855    1.3637 C   0  0  0  0  0  0
    1.5831   -0.0121   -0.0347 N   0  0  0  0  0  0
    2.1572   -1.3558    0.0544 C   0  0  0  0  0  0
   -0.1452    1.0189   -2.6334 H   0  0  0  0  0  0
   -0.6385   -0.4811   -3.4137 H   0  0  0  0  0  0
    0.9628   -0.3476   -2.7343 H   0  0  0  0  0  0
   -0.4111   -1.6688   -1.2078 H   0  0  0  0  0  0
   -2.4230    0.6276   -1.1292 H   0  0  0  0  0  0
   -2.5826   -0.9296   -0.3191 H   0  0  0  0  0  0
   -2.6151   -0.8513   -2.0634 H   0  0  0  0  0  0
   -0.1706    1.0932    0.0041 H   0  0  0  0  0  0
   -1.4679   -0.1408    1.5351 H   0  0  0  0  0  0
    0.1427   -0.1254    2.2065 H   0  0  0  0  0  0
   -0.4613   -1.5747    1.4080 H   0  0  0  0  0  0
    3.1904   -1.3259    0.4019 H   0  0  0  0  0  0
    2.0785   -1.8818   -0.8958 H   0  0  0  0  0  0
    1.6098   -1.9766    0.7619 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 46  1  0  0  0
 38 47  1  0  0  0
 38 48  1  0  0  0
 38 49  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 50  1  0  0  0
 40 51  1  0  0  0
 40 52  1  0  0  0
 40 53  1  0  0  0
 41 42  1  0  0  0
 42 54  1  0  0  0
 42 55  1  0  0  0
 42 56  1  0  0  0
M  END
> <s_m_entry_id>
7851

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34102.2576274561

> <r_psp_Prime_Solv_GB>
-5187.06809653497

> <r_psp_Prime_Coulomb>
-26472.359250611

> <r_psp_Prime_vdW>
-4042.85485285671

> <r_psp_Prime_Covalent>
4426.7055042561

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2180.31619928176

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.112198440159

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
470.569980575375

> <r_psp_Prime_Bond_SGB>
49966.5355125345

> <r_psp_Prime_Angle_Covalent>
2228.77640684744

> <r_psp_Prime_Angle_SGB>
-21652.905590118

> <r_psp_Prime_Torsion_Covalent>
1727.35911683329

> <r_psp_Prime_NB14_LJ>
4241.57023677278

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25561.0114548625

> <r_psp_Prime_NB14_SGB>
-15620.1082381651

> <r_psp_Prime_NBShort_LJ>
-7869.67358868744

> <r_psp_Prime_NBShort_Lipo>
-2180.31619928176

> <r_psp_Prime_NBShort_Elec>
-53051.9636798673

> <r_psp_Prime_NBShort_SGB>
18021.9408580504

> <r_psp_Prime_NBLong_LJ>
-414.751500942044

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.59297439368

> <r_psp_Prime_NBLong_SGB>
-1164.32729564721

> <r_psp_Prime_Self_SGB>
-34738.2033431896

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
775

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oW0NIM10pW0NASF0oW0NIM10pW0NIXShbQ0gzXSlbQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF0zW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTM=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0113

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0113

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
41.607445

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,13753670-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1920

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-9.05683689611147

> <r_i_glide_ligand_efficiency>
-0.362273475844459

> <r_i_glide_ligand_efficiency_sa>
-1.05929406831665

> <r_i_glide_ligand_efficiency_ln>
-2.14674175587863

> <r_i_glide_gscore>
-9.05683689611147

> <r_i_glide_evdw>
-37.885627746582

> <r_i_glide_ecoul>
-0.373811274766922

> <r_i_glide_energy>
-38.259439021349

> <r_i_glide_einternal>
7.45764303207397

> <r_i_glide_emodel>
-55.4563207257536

> <i_i_glide_confnum>
125

> <i_i_glide_posenum>
63

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
13753670

> <s_rge_R1_s_m_title>
13753670

> <s_rge_R1_s_m_entry_id>
17586

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.826

> <s_rge_R1_s_m_smiles>
[*]N(C)[C@@H](C)C(C)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
681

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
826

> <r_rge_R1_r_sd_MW>
101.19

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
12.03

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.3535

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(C)[C@H](C)NC

> <i_rge_R1_i_sd_canvasUID>
767

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(C)[C@H](C)NC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
576ac0828f5ed6090b35ed6564cd39c704cebdfe8ec5ccf9acd3059e

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-23.9831320442318

> <r_psp_MMGBSA_dG_Bind_Coulomb>
5.06034299973908

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.4584089881655

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0145933569777981

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.917746852595

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
24.1854049750846

> <r_psp_MMGBSA_dG_Bind_vdW>
-30.7549487975516

> <r_psp_Lig_Strain_Energy>
23.9239759810384

> <r_psp_Lig_Strain_Coulomb>
10.231747398961

> <r_psp_Lig_Strain_Covalent>
3.45860985627906

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
1.55082797916113

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-3.55202035387103

> <r_psp_Lig_Strain_vdW>
12.2348111005083

> <r_psp_Ligand_Energy>
16.976545321919

> <r_psp_Ligand_Coulomb>
-18.5037796677872

> <r_psp_Ligand_Covalent>
32.8405694465253

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-3.87382009168393

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-4.70172114746589

> <r_psp_Ligand_vdW>
11.2152967823307

> <r_psp_Complex_Energy>
-34102.2576274561

> <r_psp_Complex_Coulomb>
-26472.359250611

> <r_psp_Complex_Covalent>
4426.7055042561

> <r_psp_Complex_Hbond>
-550.112198440159

> <r_psp_Complex_Lipo>
-2180.31619928176

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.06809653497

> <r_psp_Complex_vdW>
-4042.85485285671

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-47.9071080252179

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.17140439926152

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0145933569775707

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-27.4685748317511

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
27.7374253289572

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-42.9897598980642

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-0.95932528176927

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.43898792265391

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-5.68472101095343

> <r_i_glide_lipo>
-5.45354580644871

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.46546250206886

> <r_i_glide_erotb>
0.812524490950244

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
262

> <s_rge_R1_s_st_Chirality_1>
4_S_6_2_5_15

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   341.495

> <r_qp_dipole>
     4.763

> <r_qp_SASA>
   653.724

> <r_qp_FOSA>
   460.627

> <r_qp_FISA>
    41.856

> <r_qp_PISA>
   151.240

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1186.487

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0191242

> <r_qp_ACxDN^.5/SA>
   0.0075716

> <r_qp_glob>
   0.8291115

> <r_qp_QPpolrz>
    39.563

> <r_qp_QPlogPC16>
    11.054

> <r_qp_QPlogPoct>
    17.499

> <r_qp_QPlogPw>
     7.880

> <r_qp_QPlogPo/w>
     4.428

> <r_qp_QPlogS>
    -4.693

> <r_qp_CIQPlogS>
    -4.107

> <r_qp_QPlogHERG>
    -5.745

> <r_qp_QPPCaco>
   990.559

> <r_qp_QPlogBB>
     0.255

> <r_qp_QPPMDCK>
   541.722

> <r_qp_QPlogKp>
    -3.341

> <r_qp_IP(eV)>
     7.575

> <r_qp_EA(eV)>
     0.282

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.873

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    47.852

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00316143202584726

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,13753670
                    3D
 Structure written by MMmdl.
 57 59  0  0  1  0            999 V2000
    3.2196    3.7433   -3.1282 C   0  0  0  0  0  0
    2.5930    2.5266   -2.8369 C   0  0  0  0  0  0
    2.5398    1.9867   -1.5213 C   0  0  0  0  0  0
    3.1446    2.7099   -0.4781 C   0  0  0  0  0  0
    3.7707    3.9218   -0.7635 C   0  0  0  0  0  0
    3.8053    4.4243   -2.0611 C   0  0  0  0  0  0
    1.8166    0.7411   -1.5853 C   0  0  0  0  0  0
    1.4760    0.5466   -2.9303 C   0  0  0  0  0  0
    1.9340    1.6335   -3.6466 N   0  0  0  0  0  0
    0.7112   -0.5343   -3.5234 C   0  0  0  0  0  0
    0.7583   -0.5990   -4.8701 N   0  0  0  0  0  0
    0.0645   -1.3203   -2.8294 O   0  0  0  0  0  0
    0.0880   -1.6003   -5.7030 C   0  0  0  0  0  0
   -0.0692   -1.1509   -7.1761 C   0  0  0  0  0  0
   -0.7489   -2.2012   -8.0769 C   0  0  0  0  0  0
   -0.0875   -3.5842   -7.9613 C   0  0  0  0  0  0
   -0.0443   -4.0603   -6.5006 C   0  0  0  0  0  0
    0.6491   -3.0423   -5.5741 C   0  0  0  0  0  0
    3.2541    4.1453   -4.1304 H   0  0  0  0  0  0
    3.1293    2.3367    0.5352 H   0  0  0  0  0  0
    4.2380    4.4808    0.0342 H   0  0  0  0  0  0
    4.3001    5.3668   -2.2457 H   0  0  0  0  0  0
    1.7822    1.7189   -4.6411 H   0  0  0  0  0  0
    1.3922    0.0181   -5.3555 H   0  0  0  0  0  0
   -0.9395   -1.6608   -5.3344 H   0  0  0  0  0  0
   -0.6306   -0.2166   -7.2277 H   0  0  0  0  0  0
    0.9201   -0.9488   -7.5901 H   0  0  0  0  0  0
   -1.8030   -2.2809   -7.8062 H   0  0  0  0  0  0
   -0.7282   -1.8669   -9.1150 H   0  0  0  0  0  0
   -0.6288   -4.3080   -8.5718 H   0  0  0  0  0  0
    0.9260   -3.5420   -8.3635 H   0  0  0  0  0  0
   -1.0619   -4.2340   -6.1472 H   0  0  0  0  0  0
    0.4649   -5.0230   -6.4395 H   0  0  0  0  0  0
    1.7115   -3.0299   -5.8236 H   0  0  0  0  0  0
    0.5724   -3.3930   -4.5442 H   0  0  0  0  0  0
   -0.2836   -2.4699    0.7252 C   0  0  0  0  0  0
   -0.3012   -1.0296    1.2830 C   0  0  0  0  0  0
   -1.6793   -0.7614    1.9352 C   0  0  0  0  0  0
    0.0918    0.0314    0.2054 C   0  0  2  0  0  0
    1.5170   -0.1536   -0.3892 C   0  0  0  0  0  0
   -0.0031    1.4455    0.8259 N   0  3  0  0  0  0
   -0.7293    2.4927   -0.0331 C   0  0  0  0  0  0
   -0.9289   -2.5659   -0.1490 H   0  0  0  0  0  0
   -0.6296   -3.1892    1.4686 H   0  0  0  0  0  0
    0.7171   -2.7896    0.4378 H   0  0  0  0  0  0
    0.4414   -0.9900    2.0825 H   0  0  0  0  0  0
   -2.4744   -0.7427    1.1887 H   0  0  0  0  0  0
   -1.7058    0.1871    2.4715 H   0  0  0  0  0  0
   -1.9310   -1.5341    2.6628 H   0  0  0  0  0  0
   -0.6606    0.0197   -0.5857 H   0  0  0  0  0  0
    1.6549   -1.1860   -0.7052 H   0  0  0  0  0  0
    2.2651   -0.0115    0.3925 H   0  0  0  0  0  0
   -0.6927    3.4254    0.5298 H   0  0  0  0  0  0
   -1.7540    2.1431   -0.1636 H   0  0  0  0  0  0
   -0.2025    2.5765   -0.9829 H   0  0  0  0  0  0
   -0.5037    1.3666    1.6996 H   0  0  0  0  0  0
    0.9294    1.7689    1.0420 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 46  1  0  0  0
 38 47  1  0  0  0
 38 48  1  0  0  0
 38 49  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 50  1  0  0  0
 40 51  1  0  0  0
 40 52  1  0  0  0
 41 42  1  0  0  0
 41 56  1  0  0  0
 41 57  1  0  0  0
 42 53  1  0  0  0
 42 54  1  0  0  0
 42 55  1  0  0  0
M  CHG  1  41   1
M  END
> <s_m_entry_id>
7742

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34103.1141053751

> <r_psp_Prime_Solv_GB>
-5282.97035461408

> <r_psp_Prime_Coulomb>
-26387.3220734812

> <r_psp_Prime_vdW>
-4039.7996030389

> <r_psp_Prime_Covalent>
4435.5736692258

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2181.76998828561

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.573221193534

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
469.421224549655

> <r_psp_Prime_Bond_SGB>
49969.3620762914

> <r_psp_Prime_Angle_Covalent>
2235.33003543601

> <r_psp_Prime_Angle_SGB>
-21650.8876267353

> <r_psp_Prime_Torsion_Covalent>
1730.82240924014

> <r_psp_Prime_NB14_LJ>
4240.36145939395

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25590.7064671869

> <r_psp_Prime_NB14_SGB>
-15629.0158775374

> <r_psp_Prime_NBShort_LJ>
-7864.99962453385

> <r_psp_Prime_NBShort_Lipo>
-2181.76998828561

> <r_psp_Prime_NBShort_Elec>
-53056.7849785123

> <r_psp_Prime_NBShort_SGB>
18008.2722860037

> <r_psp_Prime_NBLong_LJ>
-415.161437899002

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1078.75643784424

> <r_psp_Prime_NBLong_SGB>
-1241.24785186926

> <r_psp_Prime_Self_SGB>
-34739.4533607672

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
666

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NAQEhdKFtDSF0oW0NIM10pW0NIM10pW05IXVtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0004

> <r_epik_Ionization_Penalty_Charging>
  0.0004

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.000370234276334517

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
41.832355

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,13753670-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1918

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.52818766116167

> <r_i_glide_ligand_efficiency>
-0.301127506446467

> <r_i_glide_ligand_efficiency_sa>
-0.880502169368536

> <r_i_glide_ligand_efficiency_ln>
-1.78440607727459

> <r_i_glide_gscore>
-7.52818766116167

> <r_i_glide_evdw>
-25.5678081512451

> <r_i_glide_ecoul>
-0.237529680132866

> <r_i_glide_energy>
-25.805337831378

> <r_i_glide_einternal>
4.78211784362793

> <r_i_glide_emodel>
-36.3756480884611

> <i_i_glide_confnum>
10

> <i_i_glide_posenum>
127

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
13753670

> <s_rge_R1_s_m_title>
13753670

> <s_rge_R1_s_m_entry_id>
17585

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.826

> <s_rge_R1_s_m_smiles>
[*]C[C@@H](C(C)C)NC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
681

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
826

> <r_rge_R1_r_sd_MW>
101.19

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
12.03

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.3535

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(C)[C@H](C)NC

> <i_rge_R1_i_sd_canvasUID>
767

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(C)[C@H](C)NC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
acff286e9483d3fbfa0c5fe59b9f974ae79208407243c861d1a99bbd

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-32.8195319244332

> <r_psp_MMGBSA_dG_Bind_Coulomb>
64.9914965099197

> <r_psp_MMGBSA_dG_Bind_Covalent>
17.6059892170879

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.475616110352689

> <r_psp_MMGBSA_dG_Bind_Lipo>
-27.5246922890001

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-60.672268977467

> <r_psp_MMGBSA_dG_Bind_vdW>
-26.7444402745277

> <r_psp_Lig_Strain_Energy>
24.4777904388973

> <r_psp_Lig_Strain_Coulomb>
0.830532274447151

> <r_psp_Lig_Strain_Covalent>
17.6061900852005

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.463120558946181

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.306853755501407

> <r_psp_Lig_Strain_vdW>
5.8848012758048

> <r_psp_Ligand_Energy>
24.9564672831378

> <r_psp_Ligand_Coulomb>
6.60224395187169

> <r_psp_Ligand_Covalent>
27.5611541873068

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-3.7206636591301

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-15.7463052740241

> <r_psp_Ligand_vdW>
10.2600380771135

> <r_psp_Complex_Energy>
-34103.1141053751

> <r_psp_Complex_Coulomb>
-26387.3220734812

> <r_psp_Complex_Covalent>
4435.5736692258

> <r_psp_Complex_Hbond>
-550.573221193534

> <r_psp_Complex_Lipo>
-2181.76998828561

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5282.97035461408

> <r_psp_Complex_vdW>
-4039.7996030389

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-57.2973223632798

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
64.1609642354306

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.475616110352462

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-27.9878128479413

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-60.3654152219633

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-32.6292415503367

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.31278127697733

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.969171915466

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-7.7792125880971

> <r_i_glide_lipo>
-4.86104002691971

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.16141572944887

> <r_i_glide_erotb>
0.808287954789098

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2248

> <s_rge_R1_s_st_Chirality_1>
4_S_6_2_5_15

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   341.495

> <r_qp_dipole>
     7.295

> <r_qp_SASA>
   677.331

> <r_qp_FOSA>
   475.286

> <r_qp_FISA>
    47.033

> <r_qp_PISA>
   155.012

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1213.033

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0438745

> <r_qp_ACxDN^.5/SA>
   0.0102287

> <r_qp_glob>
   0.8121058

> <r_qp_QPpolrz>
    40.019

> <r_qp_QPlogPC16>
    11.603

> <r_qp_QPlogPoct>
    19.661

> <r_qp_QPlogPw>
     9.734

> <r_qp_QPlogPo/w>
     4.144

> <r_qp_QPlogS>
    -4.580

> <r_qp_CIQPlogS>
    -3.812

> <r_qp_QPlogHERG>
    -6.038

> <r_qp_QPPCaco>
   884.677

> <r_qp_QPlogBB>
     0.125

> <r_qp_QPPMDCK>
   479.414

> <r_qp_QPlogKp>
    -3.327

> <r_qp_IP(eV)>
     8.453

> <r_qp_EA(eV)>
     0.532

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.704

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    59.321

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00423647871052593

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,13753670
                    3D
 Structure written by MMmdl.
 56 58  0  0  1  0            999 V2000
    2.6742    4.7081   -1.0036 C   0  0  0  0  0  0
    2.6446    3.4945   -0.3079 C   0  0  0  0  0  0
    1.9981    2.3310   -0.8135 C   0  0  0  0  0  0
    1.3868    2.4135   -2.0801 C   0  0  0  0  0  0
    1.4169    3.6187   -2.7786 C   0  0  0  0  0  0
    2.0451    4.7406   -2.2474 C   0  0  0  0  0  0
    2.1528    1.2835    0.1738 C   0  0  0  0  0  0
    2.9293    1.8239    1.2162 C   0  0  0  0  0  0
    3.1752    3.1461    0.9095 N   0  0  0  0  0  0
    3.3399    1.2499    2.4815 C   0  0  0  0  0  0
    4.4898    1.7500    2.9781 N   0  0  0  0  0  0
    2.6802    0.3772    3.0449 O   0  0  0  0  0  0
    5.1083    1.3727    4.2509 C   0  0  0  0  0  0
    6.6118    1.7337    4.3242 C   0  0  0  0  0  0
    7.2736    1.3623    5.6659 C   0  0  0  0  0  0
    6.4905    1.9060    6.8719 C   0  0  0  0  0  0
    5.0249    1.4430    6.8391 C   0  0  0  0  0  0
    4.3235    1.8114    5.5168 C   0  0  0  0  0  0
    3.1640    5.5846   -0.6054 H   0  0  0  0  0  0
    0.8975    1.5557   -2.5164 H   0  0  0  0  0  0
    0.9455    3.6829   -3.7485 H   0  0  0  0  0  0
    2.0489    5.6592   -2.8158 H   0  0  0  0  0  0
    3.6883    3.7490    1.5360 H   0  0  0  0  0  0
    4.9432    2.4971    2.4730 H   0  0  0  0  0  0
    5.0961    0.2799    4.2779 H   0  0  0  0  0  0
    7.1557    1.2527    3.5097 H   0  0  0  0  0  0
    6.7226    2.8104    4.1853 H   0  0  0  0  0  0
    7.3477    0.2764    5.7431 H   0  0  0  0  0  0
    8.2977    1.7369    5.6895 H   0  0  0  0  0  0
    6.9625    1.5794    7.7994 H   0  0  0  0  0  0
    6.5313    2.9963    6.8753 H   0  0  0  0  0  0
    4.9850    0.3615    6.9781 H   0  0  0  0  0  0
    4.4804    1.8753    7.6795 H   0  0  0  0  0  0
    4.1983    2.8951    5.4940 H   0  0  0  0  0  0
    3.3222    1.3790    5.5158 H   0  0  0  0  0  0
   -2.1063   -0.9113    0.7129 C   0  0  0  0  0  0
   -0.6572   -0.4624    1.0038 C   0  0  0  0  0  0
   -0.6924    0.7598    1.9459 C   0  0  0  0  0  0
    0.1896   -0.1945   -0.2854 C   0  0  2  0  0  0
   -0.0529   -1.2118   -1.4279 C   0  0  0  0  0  0
    1.6298    0.0136   -0.0233 N   0  0  0  0  0  0
    2.3720   -1.1768    0.3966 C   0  0  0  0  0  0
   -2.6379   -0.1751    0.1086 H   0  0  0  0  0  0
   -2.6712   -1.0502    1.6354 H   0  0  0  0  0  0
   -2.1372   -1.8647    0.1851 H   0  0  0  0  0  0
   -0.1876   -1.2796    1.5533 H   0  0  0  0  0  0
   -1.1483    1.6230    1.4595 H   0  0  0  0  0  0
    0.3016    1.0566    2.2704 H   0  0  0  0  0  0
   -1.2654    0.5489    2.8494 H   0  0  0  0  0  0
   -0.1937    0.7433   -0.6873 H   0  0  0  0  0  0
   -1.0631   -1.1231   -1.8284 H   0  0  0  0  0  0
    0.0763   -2.2424   -1.0968 H   0  0  0  0  0  0
    0.6268   -1.0409   -2.2639 H   0  0  0  0  0  0
    3.4378   -1.0719    0.1907 H   0  0  0  0  0  0
    2.0362   -2.0673   -0.1316 H   0  0  0  0  0  0
    2.2112   -1.3973    1.4499 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 46  1  0  0  0
 38 47  1  0  0  0
 38 48  1  0  0  0
 38 49  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 50  1  0  0  0
 40 51  1  0  0  0
 40 52  1  0  0  0
 40 53  1  0  0  0
 41 42  1  0  0  0
 42 54  1  0  0  0
 42 55  1  0  0  0
 42 56  1  0  0  0
M  END
> <s_m_entry_id>
7892

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34112.6029078982

> <r_psp_Prime_Solv_GB>
-5189.76954466023

> <r_psp_Prime_Coulomb>
-26472.9703613562

> <r_psp_Prime_vdW>
-4049.44430880303

> <r_psp_Prime_Covalent>
4425.63598628214

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.64817051357

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.153974859793

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.321664330622

> <r_psp_Prime_Bond_SGB>
49964.8443054479

> <r_psp_Prime_Angle_Covalent>
2224.40399356304

> <r_psp_Prime_Angle_SGB>
-21652.0652982876

> <r_psp_Prime_Torsion_Covalent>
1732.91032838848

> <r_psp_Prime_NB14_LJ>
4242.19693939588

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25562.0453182934

> <r_psp_Prime_NB14_SGB>
-15620.9215870574

> <r_psp_Prime_NBShort_LJ>
-7876.86919833692

> <r_psp_Prime_NBShort_Lipo>
-2179.64817051357

> <r_psp_Prime_NBShort_Elec>
-53053.0122894372

> <r_psp_Prime_NBShort_SGB>
18019.9018392471

> <r_psp_Prime_NBLong_LJ>
-414.772049861996

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.99660978762

> <r_psp_Prime_NBLong_SGB>
-1164.74496308194

> <r_psp_Prime_Self_SGB>
-34736.7838409283

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
816

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oW0NIM10pW0NAQEhdKFtDSDNdKVtDSF0oW0NIM10pW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0113

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0113

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
43.414821

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,13753670-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1921

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.56313433979286

> <r_i_glide_ligand_efficiency>
-0.342525373591714

> <r_i_glide_ligand_efficiency_sa>
-1.00155026709554

> <r_i_glide_ligand_efficiency_ln>
-2.0297194549594

> <r_i_glide_gscore>
-8.56313433979286

> <r_i_glide_evdw>
-39.6512908935547

> <r_i_glide_ecoul>
-0.71880567073822

> <r_i_glide_energy>
-40.3700965642929

> <r_i_glide_einternal>
4.66301298141479

> <r_i_glide_emodel>
-57.5289524356745

> <i_i_glide_confnum>
126

> <i_i_glide_posenum>
145

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
13753670

> <s_rge_R1_s_m_title>
13753670

> <s_rge_R1_s_m_entry_id>
17586

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.826

> <s_rge_R1_s_m_smiles>
[*]N(C)[C@@H](C)C(C)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
681

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
826

> <r_rge_R1_r_sd_MW>
101.19

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
12.03

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.3535

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(C)[C@H](C)NC

> <i_rge_R1_i_sd_canvasUID>
767

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(C)[C@H](C)NC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
f2bba8ea00c50c23097ca2ccb9249a89b2bf12d454acb50c61bd3dac

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-44.070031724048

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.19377202114993

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.4116604163064

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0563697766120868

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.8785800546916

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
23.8855214013356

> <r_psp_MMGBSA_dG_Bind_vdW>
-39.2384916891469

> <r_psp_Lig_Strain_Energy>
7.82798731808116

> <r_psp_Lig_Strain_Coulomb>
0.596968394139637

> <r_psp_Lig_Strain_Covalent>
1.41186128442168

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0776852556506

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.801278487471663

> <r_psp_Lig_Strain_vdW>
6.69812138264207

> <r_psp_Ligand_Energy>
26.7181645596376

> <r_psp_Ligand_Coulomb>
-10.8607753920202

> <r_psp_Ligand_Covalent>
33.8178000444238

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.24495812139494

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-7.10328569897575

> <r_psp_Ligand_vdW>
13.1093837276047

> <r_psp_Complex_Energy>
-34112.6029078982

> <r_psp_Complex_Coulomb>
-26472.9703613562

> <r_psp_Complex_Covalent>
4425.63598628214

> <r_psp_Complex_Hbond>
-550.153974859793

> <r_psp_Complex_Lipo>
-2179.64817051357

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.76954466023

> <r_psp_Complex_vdW>
-4049.44430880303

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-51.8980190420771

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.79074041532658

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.00020086811400688

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0563697766118594

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.8008947990361

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
24.6867998888092

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-45.9366130717935

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.76280126896192

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.64420190344288

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.4459181908784

> <r_i_glide_lipo>
-5.08555075923514

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.19972267621949

> <r_i_glide_erotb>
0.812524490950244

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
955

> <s_rge_R1_s_st_Chirality_1>
4_S_6_2_5_15

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   341.495

> <r_qp_dipole>
     5.150

> <r_qp_SASA>
   670.967

> <r_qp_FOSA>
   477.393

> <r_qp_FISA>
    34.497

> <r_qp_PISA>
   159.078

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1197.853

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0221447

> <r_qp_ACxDN^.5/SA>
   0.0073770

> <r_qp_glob>
   0.8129538

> <r_qp_QPpolrz>
    40.093

> <r_qp_QPlogPC16>
    11.171

> <r_qp_QPlogPoct>
    17.641

> <r_qp_QPlogPw>
     7.924

> <r_qp_QPlogPo/w>
     4.553

> <r_qp_QPlogS>
    -5.000

> <r_qp_CIQPlogS>
    -4.107

> <r_qp_QPlogHERG>
    -6.043

> <r_qp_QPPCaco>
  1163.240

> <r_qp_QPlogBB>
     0.313

> <r_qp_QPPMDCK>
   644.482

> <r_qp_QPlogKp>
    -3.177

> <r_qp_IP(eV)>
     7.605

> <r_qp_EA(eV)>
     0.286

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.897

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    46.681

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00226884929973145

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,15799667
                    3D
 Structure written by MMmdl.
 45 48  0  0  1  0            999 V2000
   -3.3295    1.7408    0.1692 C   0  0  0  0  0  0
   -2.1853    0.9408    0.0748 C   0  0  0  0  0  0
   -2.2432   -0.4810    0.0230 C   0  0  0  0  0  0
   -3.5070   -1.0970    0.0777 C   0  0  0  0  0  0
   -4.6493   -0.3043    0.1739 C   0  0  0  0  0  0
   -4.5586    1.0838    0.2177 C   0  0  0  0  0  0
   -0.8877   -0.9689   -0.0732 C   0  0  0  0  0  0
   -0.0515    0.1577   -0.0623 C   0  0  0  0  0  0
   -0.8547    1.2771    0.0093 N   0  0  0  0  0  0
    1.3865    0.2375   -0.2223 C   0  0  0  0  0  0
    1.9498    1.3562    0.2775 N   0  0  0  0  0  0
    2.0262   -0.6661   -0.7622 O   0  0  0  0  0  0
    3.3750    1.6909    0.2390 C   0  0  0  0  0  0
    3.9408    1.9930   -1.1746 C   0  0  0  0  0  0
    5.4285    2.3968   -1.1729 C   0  0  0  0  0  0
    5.7283    3.5233   -0.1707 C   0  0  0  0  0  0
    5.2628    3.1468    1.2447 C   0  0  0  0  0  0
    3.7708    2.7622    1.2843 C   0  0  0  0  0  0
   -3.2734    2.8188    0.2055 H   0  0  0  0  0  0
   -3.6007   -2.1724    0.0495 H   0  0  0  0  0  0
   -5.6211   -0.7743    0.2161 H   0  0  0  0  0  0
   -5.4645    1.6674    0.2924 H   0  0  0  0  0  0
   -0.4685    2.2100    0.0026 H   0  0  0  0  0  0
    1.3418    2.0704    0.6498 H   0  0  0  0  0  0
    3.9041    0.7924    0.5676 H   0  0  0  0  0  0
    3.8090    1.1323   -1.8316 H   0  0  0  0  0  0
    3.3716    2.8142   -1.6128 H   0  0  0  0  0  0
    6.0374    1.5250   -0.9281 H   0  0  0  0  0  0
    5.7295    2.7032   -2.1755 H   0  0  0  0  0  0
    6.7970    3.7410   -0.1645 H   0  0  0  0  0  0
    5.2311    4.4410   -0.4889 H   0  0  0  0  0  0
    5.8610    2.3112    1.6116 H   0  0  0  0  0  0
    5.4501    3.9751    1.9293 H   0  0  0  0  0  0
    3.1899    3.6674    1.0986 H   0  0  0  0  0  0
    3.5138    2.4223    2.2888 H   0  0  0  0  0  0
    1.7685   -4.8434    1.3704 F   0  0  0  0  0  0
    0.8046   -4.3077    0.5880 C   0  0  0  0  0  0
    0.4939   -2.9492    0.6685 C   0  0  0  0  0  0
   -0.5035   -2.4117   -0.1556 C   0  0  0  0  0  0
   -1.1711   -3.2867   -1.0220 C   0  0  0  0  0  0
   -0.8845   -4.6110   -1.1137 N   0  0  0  0  0  0
    0.0959   -5.1019   -0.3136 C   0  0  0  0  0  0
    1.0252   -2.3204    1.3681 H   0  0  0  0  0  0
   -1.9552   -2.9294   -1.6735 H   0  0  0  0  0  0
    0.3080   -6.1572   -0.4017 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 42  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 38 43  1  0  0  0
 39 40  2  0  0  0
 40 41  1  0  0  0
 40 44  1  0  0  0
 41 42  2  0  0  0
 42 45  1  0  0  0
M  END
> <s_m_entry_id>
7801

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34116.1769468526

> <r_psp_Prime_Solv_GB>
-5188.95260016181

> <r_psp_Prime_Coulomb>
-26472.5364371761

> <r_psp_Prime_vdW>
-4047.72544138709

> <r_psp_Prime_Covalent>
4414.84714840478

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.42013974291

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.136942801886

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.249286525789

> <r_psp_Prime_Bond_SGB>
49968.1501754347

> <r_psp_Prime_Angle_Covalent>
2221.59367065552

> <r_psp_Prime_Angle_SGB>
-21652.3511387985

> <r_psp_Prime_Torsion_Covalent>
1725.00419122347

> <r_psp_Prime_NB14_LJ>
4247.13745604053

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25561.4230693082

> <r_psp_Prime_NB14_SGB>
-15623.0324724742

> <r_psp_Prime_NBShort_LJ>
-7880.20890617799

> <r_psp_Prime_NBShort_Lipo>
-2175.42013974291

> <r_psp_Prime_NBShort_Elec>
-53052.2901833374

> <r_psp_Prime_NBShort_SGB>
18022.2512365587

> <r_psp_Prime_NBLong_LJ>
-414.653991249635

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.33067685315

> <r_psp_Prime_NBLong_SGB>
-1164.89631405033

> <r_psp_Prime_Self_SGB>
-34739.0740868322

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
725

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKFtjSF1jM0YpW2NIXW5bY0hdMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0001

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0001

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
42.184629

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,15799667-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
553

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.72081129414587

> <r_i_glide_ligand_efficiency>
-0.348832451765835

> <r_i_glide_ligand_efficiency_sa>
-1.01999227553317

> <r_i_glide_ligand_efficiency_ln>
-2.06709361833808

> <r_i_glide_gscore>
-8.72081129414587

> <r_i_glide_evdw>
-43.9229736328125

> <r_i_glide_ecoul>
-1.19060575962067

> <r_i_glide_energy>
-45.1135793924332

> <r_i_glide_einternal>
2.38939905166626

> <r_i_glide_emodel>
-66.001758407611

> <i_i_glide_confnum>
70

> <i_i_glide_posenum>
166

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
15799667

> <s_rge_R1_s_m_title>
15799667

> <s_rge_R1_s_m_entry_id>
16376

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.228

> <s_rge_R1_s_m_smiles>
[*]c1cc(F)cnc1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
155

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
228

> <r_rge_R1_r_sd_MW>
97.0904

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
12.89

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.8849

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Fc1cccnc1

> <i_rge_R1_i_sd_canvasUID>
173

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Fc1cccnc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
6b8b026784afd9a4562f39adc366581beaa9350d5f026948e306f968

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-45.4648497574017

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.40978389821612

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.86471995887769

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0393377187053829

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.5370216422589

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
27.0914335894249

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.43486004643

> <r_psp_Lig_Strain_Energy>
3.95366018254023

> <r_psp_Lig_Strain_Coulomb>
-1.19707487051828

> <r_psp_Lig_Strain_Covalent>
1.8649208269908

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0328424354506622

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.557983217853959

> <r_psp_Lig_Strain_vdW>
2.76067344366439

> <r_psp_Ligand_Energy>
24.5389436386408

> <r_psp_Ligand_Coulomb>
-8.21083933486783

> <r_psp_Ligand_Covalent>
22.5759026244911

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.3584857631681

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.49225338864565

> <r_psp_Ligand_vdW>
21.0246195008313

> <r_psp_Complex_Energy>
-34116.1769468526

> <r_psp_Complex_Coulomb>
-26472.5364371761

> <r_psp_Complex_Covalent>
4414.84714840478

> <r_psp_Complex_Hbond>
-550.136942801886

> <r_psp_Complex_Lipo>
-2175.42013974291

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.95260016181

> <r_psp_Complex_vdW>
-4047.72544138709

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.4185099398892

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.21270902773904

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0393377187051556

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.5041792068032

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
26.5334503715731

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.195533490099

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.81859399029607

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.7278909854441

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.7765318641067

> <r_i_glide_lipo>
-4.78276149004819

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.22739487037574

> <r_i_glide_erotb>
0.664084611861793

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
665

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   337.396

> <r_qp_dipole>
     9.266

> <r_qp_SASA>
   636.792

> <r_qp_FOSA>
   239.623

> <r_qp_FISA>
    75.027

> <r_qp_PISA>
   274.884

> <r_qp_WPSA>
    47.257

> <r_qp_volume>
  1097.017

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0782671

> <r_qp_ACxDN^.5/SA>
   0.0088834

> <r_qp_glob>
   0.8078110

> <r_qp_QPpolrz>
    39.090

> <r_qp_QPlogPC16>
    10.996

> <r_qp_QPlogPoct>
    19.006

> <r_qp_QPlogPw>
    10.076

> <r_qp_QPlogPo/w>
     4.281

> <r_qp_QPlogS>
    -6.155

> <r_qp_CIQPlogS>
    -5.252

> <r_qp_QPlogHERG>
    -5.953

> <r_qp_QPPCaco>
  1924.929

> <r_qp_QPlogBB>
    -0.208

> <r_qp_QPPMDCK>
  1822.398

> <r_qp_QPlogKp>
    -1.742

> <r_qp_IP(eV)>
     8.584

> <r_qp_EA(eV)>
     0.789

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.663

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
    47.257

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    60.106

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00427616181332457

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,15799669
                    3D
 Structure written by MMmdl.
 45 48  0  0  1  0            999 V2000
   -3.3570    1.7650    0.0309 C   0  0  0  0  0  0
   -2.2136    0.9609   -0.0319 C   0  0  0  0  0  0
   -2.2699   -0.4630   -0.0146 C   0  0  0  0  0  0
   -3.5351   -1.0723    0.0874 C   0  0  0  0  0  0
   -4.6763   -0.2754    0.1528 C   0  0  0  0  0  0
   -4.5858    1.1126    0.1225 C   0  0  0  0  0  0
   -0.9125   -0.9564   -0.0970 C   0  0  0  0  0  0
   -0.0822    0.1763   -0.1510 C   0  0  0  0  0  0
   -0.8848    1.2965   -0.1207 N   0  0  0  0  0  0
    1.3487    0.2630   -0.3474 C   0  0  0  0  0  0
    1.9326    1.3288    0.2366 N   0  0  0  0  0  0
    1.9634   -0.5896   -0.9898 O   0  0  0  0  0  0
    3.3600    1.6522    0.1890 C   0  0  0  0  0  0
    3.8775    2.1297   -1.1941 C   0  0  0  0  0  0
    5.3723    2.5076   -1.1982 C   0  0  0  0  0  0
    5.7316    3.4867   -0.0687 C   0  0  0  0  0  0
    5.3089    2.9348    1.3023 C   0  0  0  0  0  0
    3.8115    2.5726    1.3485 C   0  0  0  0  0  0
   -3.3004    2.8435    0.0125 H   0  0  0  0  0  0
   -3.6343   -2.1464    0.1236 H   0  0  0  0  0  0
   -5.6473   -0.7424    0.2308 H   0  0  0  0  0  0
   -5.4915    1.6992    0.1751 H   0  0  0  0  0  0
   -0.4998    2.2281   -0.1767 H   0  0  0  0  0  0
    1.3425    2.0036    0.7000 H   0  0  0  0  0  0
    3.8884    0.7138    0.3778 H   0  0  0  0  0  0
    3.7031    1.3647   -1.9519 H   0  0  0  0  0  0
    3.3076    3.0093   -1.4977 H   0  0  0  0  0  0
    5.9722    1.6020   -1.0948 H   0  0  0  0  0  0
    5.6416    2.9396   -2.1629 H   0  0  0  0  0  0
    6.8045    3.6836   -0.0752 H   0  0  0  0  0  0
    5.2437    4.4467   -0.2445 H   0  0  0  0  0  0
    5.9019    2.0483    1.5327 H   0  0  0  0  0  0
    5.5374    3.6625    2.0820 H   0  0  0  0  0  0
    3.2415    3.5022    1.3043 H   0  0  0  0  0  0
    3.5836    2.1074    2.3088 H   0  0  0  0  0  0
   -1.5745   -5.6539   -1.4034 F   0  0  0  0  0  0
   -0.8686   -4.7027   -0.7514 C   0  0  0  0  0  0
   -1.2784   -3.3685   -0.7965 C   0  0  0  0  0  0
   -0.5222   -2.4051   -0.1167 C   0  0  0  0  0  0
    0.5900   -2.7357    0.5960 N   0  0  0  0  0  0
    0.9750   -4.0367    0.6274 C   0  0  0  0  0  0
    0.2750   -5.0484   -0.0304 C   0  0  0  0  0  0
   -2.1556   -3.0937   -1.3629 H   0  0  0  0  0  0
    1.8648   -4.2614    1.1968 H   0  0  0  0  0  0
    0.6103   -6.0740    0.0168 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 42  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 38 43  1  0  0  0
 39 40  2  0  0  0
 40 41  1  0  0  0
 41 42  2  0  0  0
 41 44  1  0  0  0
 42 45  1  0  0  0
M  END
> <s_m_entry_id>
7917

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34130.2873447323

> <r_psp_Prime_Solv_GB>
-5189.22889094859

> <r_psp_Prime_Coulomb>
-26489.1392971267

> <r_psp_Prime_vdW>
-4048.00027261229

> <r_psp_Prime_Covalent>
4417.78482665433

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.32961808638

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.121558625114

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.000509882593

> <r_psp_Prime_Bond_SGB>
49971.4490060501

> <r_psp_Prime_Angle_Covalent>
2221.80388447696

> <r_psp_Prime_Angle_SGB>
-21659.2954870104

> <r_psp_Prime_Torsion_Covalent>
1727.98043229477

> <r_psp_Prime_NB14_LJ>
4247.24753262872

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25543.1267920615

> <r_psp_Prime_NB14_SGB>
-15617.9289961924

> <r_psp_Prime_NBShort_LJ>
-7880.65397710019

> <r_psp_Prime_NBShort_Lipo>
-2175.32961808638

> <r_psp_Prime_NBShort_Elec>
-53052.1036788096

> <r_psp_Prime_NBShort_SGB>
18021.424623769

> <r_psp_Prime_NBLong_LJ>
-414.593828140817

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.83758962128

> <r_psp_Prime_NBLong_SGB>
-1165.66883507799

> <r_psp_Prime_Self_SGB>
-34739.2092024869

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
841

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKFtjSF1jM0YpbltjSF1bY0hdMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0040

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0040

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
43.25853

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,15799669-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
557

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-9.2903505835406

> <r_i_glide_ligand_efficiency>
-0.371614023341624

> <r_i_glide_ligand_efficiency_sa>
-1.08660599485368

> <r_i_glide_ligand_efficiency_ln>
-2.20209149763986

> <r_i_glide_gscore>
-9.2903505835406

> <r_i_glide_evdw>
-43.9216156005859

> <r_i_glide_ecoul>
-1.83252394199371

> <r_i_glide_energy>
-45.7541395425797

> <r_i_glide_einternal>
2.58270478248596

> <r_i_glide_emodel>
-68.3082678712585

> <i_i_glide_confnum>
37

> <i_i_glide_posenum>
90

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
15799669

> <s_rge_R1_s_m_title>
15799669

> <s_rge_R1_s_m_entry_id>
16380

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.229

> <s_rge_R1_s_m_smiles>
[*]c1cc(F)ccn1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
156

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
229

> <r_rge_R1_r_sd_MW>
97.0904

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
12.89

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.8849

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Fc1ccncc1

> <i_rge_R1_i_sd_canvasUID>
174

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Fc1ccncc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
7e404e29a92c1180f76ed522affc834d3ecfe577742e20d00207529d

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-44.7301896322824

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.51554456091253

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.84327005055638

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0239535419331105

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.4505675858254

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
27.2853286469544

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.8687226410207

> <r_psp_Lig_Strain_Energy>
4.64271349252637

> <r_psp_Lig_Strain_Coulomb>
0.722573567714214

> <r_psp_Lig_Strain_Covalent>
1.84347091866947

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0149314138302237

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.0827590506483631

> <r_psp_Lig_Strain_vdW>
2.00884136932457

> <r_psp_Ligand_Energy>
9.6938856337409

> <r_psp_Ligand_Coulomb>
-25.7079386228179

> <r_psp_Ligand_Covalent>
25.5350307823609

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.35441816307321

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.96243923295125

> <r_psp_Ligand_vdW>
21.1836508702223

> <r_psp_Complex_Energy>
-34130.2873447323

> <r_psp_Complex_Coulomb>
-26489.1392971267

> <r_psp_Complex_Covalent>
4417.78482665433

> <r_psp_Complex_Hbond>
-550.121558625114

> <r_psp_Complex_Lipo>
-2175.32961808638

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.22889094859

> <r_psp_Complex_vdW>
-4048.00027261229

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.3729031247567

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.23811812866552

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0239535419328831

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.4356361719902

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
27.2025695963075

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-47.8775640103499

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.7892075852913

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.68381137793695

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.6023953984661

> <r_i_glide_lipo>
-5.06107363001719

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.42240219405685

> <r_i_glide_erotb>
0.664084611861793

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
120

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   337.396

> <r_qp_dipole>
     7.014

> <r_qp_SASA>
   637.669

> <r_qp_FOSA>
   237.408

> <r_qp_FISA>
    57.847

> <r_qp_PISA>
   295.351

> <r_qp_WPSA>
    47.063

> <r_qp_volume>
  1098.621

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0447832

> <r_qp_ACxDN^.5/SA>
   0.0077623

> <r_qp_glob>
   0.8074863

> <r_qp_QPpolrz>
    39.349

> <r_qp_QPlogPC16>
    11.036

> <r_qp_QPlogPoct>
    18.314

> <r_qp_QPlogPw>
     9.608

> <r_qp_QPlogPo/w>
     4.628

> <r_qp_QPlogS>
    -6.321

> <r_qp_CIQPlogS>
    -5.432

> <r_qp_QPlogHERG>
    -6.056

> <r_qp_QPPCaco>
  2801.131

> <r_qp_QPlogBB>
    -0.033

> <r_qp_QPPMDCK>
  2726.929

> <r_qp_QPlogKp>
    -1.353

> <r_qp_IP(eV)>
     8.467

> <r_qp_EA(eV)>
     0.676

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.753

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
    47.063

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    57.400

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00714961629363323

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,17986826
                    3D
 Structure written by MMmdl.
 52 55  0  0  1  0            999 V2000
   -0.9718    5.1059   -0.4734 C   0  0  0  0  0  0
   -1.1804    3.7396   -0.2556 C   0  0  0  0  0  0
   -0.1167    2.8273    0.0126 C   0  0  0  0  0  0
    1.1948    3.3423    0.0535 C   0  0  0  0  0  0
    1.4061    4.7023   -0.1641 C   0  0  0  0  0  0
    0.3439    5.5625   -0.4210 C   0  0  0  0  0  0
   -0.7181    1.5203    0.1873 C   0  0  0  0  0  0
   -2.0971    1.6708    0.0029 C   0  0  0  0  0  0
   -2.3422    3.0055   -0.2430 N   0  0  0  0  0  0
   -3.1441    0.6682    0.0979 C   0  0  0  0  0  0
   -4.3614    1.0653   -0.3275 N   0  0  0  0  0  0
   -2.9122   -0.4641    0.5254 O   0  0  0  0  0  0
   -5.5807    0.2541   -0.3111 C   0  0  0  0  0  0
   -6.1494   -0.0382    1.1034 C   0  0  0  0  0  0
   -7.4633   -0.8442    1.0893 C   0  0  0  0  0  0
   -8.5158   -0.2291    0.1535 C   0  0  0  0  0  0
   -7.9626   -0.0598   -1.2706 C   0  0  0  0  0  0
   -6.6601    0.7645   -1.2963 C   0  0  0  0  0  0
   -1.7875    5.7848   -0.6744 H   0  0  0  0  0  0
    2.0437    2.7073    0.2495 H   0  0  0  0  0  0
    2.4117    5.0958   -0.1321 H   0  0  0  0  0  0
    0.5446    6.6113   -0.5843 H   0  0  0  0  0  0
   -3.2767    3.3568   -0.3916 H   0  0  0  0  0  0
   -4.4790    2.0274   -0.6075 H   0  0  0  0  0  0
   -5.3008   -0.7241   -0.7108 H   0  0  0  0  0  0
   -5.4140   -0.5703    1.7081 H   0  0  0  0  0  0
   -6.3434    0.9102    1.6068 H   0  0  0  0  0  0
   -7.2540   -1.8674    0.7733 H   0  0  0  0  0  0
   -7.8635   -0.9169    2.1013 H   0  0  0  0  0  0
   -9.4077   -0.8566    0.1343 H   0  0  0  0  0  0
   -8.8318    0.7401    0.5425 H   0  0  0  0  0  0
   -7.7755   -1.0433   -1.7046 H   0  0  0  0  0  0
   -8.7128    0.4125   -1.9060 H   0  0  0  0  0  0
   -6.9131    1.7945   -1.0393 H   0  0  0  0  0  0
   -6.2649    0.7805   -2.3133 H   0  0  0  0  0  0
   -0.0347    0.3592    0.4743 N   0  0  0  0  0  0
    1.3982    0.1503    0.5978 C   0  0  0  0  0  0
    1.7894   -1.3131    0.9096 C   0  0  0  0  0  0
    1.3202   -2.3979   -0.0901 C   0  0  0  0  0  0
   -0.0722   -2.6230    0.0014 O   0  0  0  0  0  0
    3.1180   -1.5398    1.6047 C   0  0  0  0  0  0
    1.8315   -1.7076    2.3743 C   0  0  0  0  0  0
   -0.5490   -0.5054    0.5752 H   0  0  0  0  0  0
    1.8853    0.4574   -0.3282 H   0  0  0  0  0  0
    1.7702    0.8028    1.3888 H   0  0  0  0  0  0
    1.5624   -2.1056   -1.1123 H   0  0  0  0  0  0
    1.8149   -3.3518    0.0970 H   0  0  0  0  0  0
   -0.3199   -3.2826   -0.6505 H   0  0  0  0  0  0
    3.7020   -2.4245    1.3500 H   0  0  0  0  0  0
    3.7526   -0.6784    1.8151 H   0  0  0  0  0  0
    1.5605   -0.9647    3.1251 H   0  0  0  0  0  0
    1.5065   -2.7099    2.6548 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 42  1  0  0  0
 38 39  1  0  0  0
 38 41  1  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 48  1  0  0  0
 41 42  1  0  0  0
 41 49  1  0  0  0
 41 50  1  0  0  0
 42 51  1  0  0  0
 42 52  1  0  0  0
M  END
> <s_m_entry_id>
7541

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34110.3506768795

> <r_psp_Prime_Solv_GB>
-5185.2231261517

> <r_psp_Prime_Coulomb>
-26454.8049864426

> <r_psp_Prime_vdW>
-4060.06080062803

> <r_psp_Prime_Covalent>
4414.34340206211

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.19214965182

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.160482079828

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.064805085528

> <r_psp_Prime_Bond_SGB>
49982.5317270777

> <r_psp_Prime_Angle_Covalent>
2221.18763368248

> <r_psp_Prime_Angle_SGB>
-21648.9330380131

> <r_psp_Prime_Torsion_Covalent>
1726.0909632941

> <r_psp_Prime_NB14_LJ>
4239.25579954654

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25592.586701921

> <r_psp_Prime_NB14_SGB>
-15631.9902829821

> <r_psp_Prime_NBShort_LJ>
-7884.64100779911

> <r_psp_Prime_NBShort_Lipo>
-2178.19214965182

> <r_psp_Prime_NBShort_Elec>
-53064.0683602633

> <r_psp_Prime_NBShort_SGB>
18027.5075904805

> <r_psp_Prime_NBLong_LJ>
-414.675592375467

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.67667189974

> <r_psp_Prime_NBLong_SGB>
-1161.9678293657

> <r_psp_Prime_Self_SGB>
-34752.371293349

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
465

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtOSF1bQ0gyXUMzKFtDSDJdW09IXSlbQ0gyXVtDSDJdMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
31.722225

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,17986826-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
658

> <i_i_glide_rotatable_bonds>
8

> <r_i_docking_score>
-8.04728555543725

> <r_i_glide_ligand_efficiency>
-0.32189142221749

> <r_i_glide_ligand_efficiency_sa>
-0.941216227332621

> <r_i_glide_ligand_efficiency_ln>
-1.90744783432649

> <r_i_glide_gscore>
-8.04728555543725

> <r_i_glide_evdw>
-40.670581817627

> <r_i_glide_ecoul>
-0.928855538368225

> <r_i_glide_energy>
-41.5994373559952

> <r_i_glide_einternal>
5.09174060821533

> <r_i_glide_emodel>
-56.8610946697193

> <i_i_glide_confnum>
205

> <i_i_glide_posenum>
245

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
17986826

> <s_rge_R1_s_m_title>
17986826

> <s_rge_R1_s_m_entry_id>
16478

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.266

> <s_rge_R1_s_m_smiles>
[*]NCC1(CO)CC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
190

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
266

> <r_rge_R1_r_sd_MW>
101.1469

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
46.25

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.6444

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NCC1(CO)CC1

> <i_rge_R1_i_sd_canvasUID>
211

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NCC1(CO)CC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
abcc99e6f005f4c72beff3ede0f7bfe9cf8ada6a16c737c5c8f52042

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-42.3270076004555

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.90894114447656

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.1530312580544

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0628769966469918

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.4694055538853

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
31.7879793867714

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.8267945501807

> <r_psp_Lig_Strain_Energy>
6.63240290933194

> <r_psp_Lig_Strain_Coulomb>
0.0343406543869449

> <r_psp_Lig_Strain_Covalent>
3.15323212616732

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.162159100769104

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.366214209803445

> <r_psp_Lig_Strain_vdW>
3.64888523781196

> <r_psp_Ligand_Energy>
27.2273714547729

> <r_psp_Ligand_Coulomb>
8.01976864483893

> <r_psp_Ligand_Covalent>
20.7838449826418

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.19811176045775

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.4593251758861

> <r_psp_Ligand_vdW>
11.0811947636361

> <r_psp_Complex_Energy>
-34110.3506768795

> <r_psp_Complex_Coulomb>
-26454.8049864426

> <r_psp_Complex_Covalent>
4414.34340206211

> <r_psp_Complex_Hbond>
-550.160482079828

> <r_psp_Complex_Lipo>
-2178.19214965182

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5185.2231261517

> <r_psp_Complex_vdW>
-4060.06080062803

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.9594105097422

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.94328179890363

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0628769966467644

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.6315646546495

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
32.154193596577

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-51.4756797879973

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.69308030401822

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.53962045602733

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.0327692393691

> <r_i_glide_lipo>
-4.99893122167231

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.01328562644872

> <r_i_glide_erotb>
1.13778871432037

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1795

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   341.452

> <r_qp_dipole>
     2.866

> <r_qp_SASA>
   663.432

> <r_qp_FOSA>
   416.209

> <r_qp_FISA>
    74.362

> <r_qp_PISA>
   172.862

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1171.579

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0070124

> <r_qp_ACxDN^.5/SA>
   0.0109651

> <r_qp_glob>
   0.8101203

> <r_qp_QPpolrz>
    37.889

> <r_qp_QPlogPC16>
    11.528

> <r_qp_QPlogPoct>
    18.628

> <r_qp_QPlogPw>
     9.984

> <r_qp_QPlogPo/w>
     3.641

> <r_qp_QPlogS>
    -4.122

> <r_qp_CIQPlogS>
    -3.549

> <r_qp_QPlogHERG>
    -6.155

> <r_qp_QPPCaco>
   487.109

> <r_qp_QPlogBB>
    -0.215

> <r_qp_QPPMDCK>
   251.530

> <r_qp_QPlogKp>
    -3.672

> <r_qp_IP(eV)>
     7.171

> <r_qp_EA(eV)>
     0.053

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.519

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    96.365

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    80.113

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00548847798042797

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,17986826
                    3D
 Structure written by MMmdl.
 53 56  0  0  1  0            999 V2000
    3.0626   -4.3253    1.3849 C   0  0  0  0  0  0
    2.6168   -3.2829    0.5647 C   0  0  0  0  0  0
    2.2719   -1.9979    1.0767 C   0  0  0  0  0  0
    2.4007   -1.7743    2.4595 C   0  0  0  0  0  0
    2.8472   -2.8100    3.2779 C   0  0  0  0  0  0
    3.1680   -4.0569    2.7494 C   0  0  0  0  0  0
    1.8433   -1.2020   -0.0489 C   0  0  0  0  0  0
    1.9941   -1.9833   -1.1974 C   0  0  0  0  0  0
    2.4154   -3.2313   -0.7964 N   0  0  0  0  0  0
    1.6736   -1.6952   -2.5759 C   0  0  0  0  0  0
    1.5593   -0.3850   -2.8613 N   0  0  0  0  0  0
    1.5436   -2.5945   -3.4089 O   0  0  0  0  0  0
    1.2331    0.1912   -4.1671 C   0  0  0  0  0  0
   -0.1864   -0.1413   -4.7045 C   0  0  0  0  0  0
   -0.5149    0.5354   -6.0496 C   0  0  0  0  0  0
   -0.2416    2.0471   -6.0230 C   0  0  0  0  0  0
    1.2094    2.3404   -5.6103 C   0  0  0  0  0  0
    1.5732    1.6990   -4.2570 C   0  0  0  0  0  0
    3.3194   -5.2965    0.9881 H   0  0  0  0  0  0
    2.1662   -0.8154    2.8952 H   0  0  0  0  0  0
    2.9475   -2.6431    4.3407 H   0  0  0  0  0  0
    3.5106   -4.8363    3.4142 H   0  0  0  0  0  0
    2.5596   -3.9801   -1.4590 H   0  0  0  0  0  0
    1.6245    0.2689   -2.0940 H   0  0  0  0  0  0
    1.9164   -0.2784   -4.8795 H   0  0  0  0  0  0
   -0.3133   -1.2191   -4.8129 H   0  0  0  0  0  0
   -0.9272    0.1917   -3.9770 H   0  0  0  0  0  0
    0.0807    0.0754   -6.8398 H   0  0  0  0  0  0
   -1.5574    0.3515   -6.3124 H   0  0  0  0  0  0
   -0.4432    2.4789   -7.0041 H   0  0  0  0  0  0
   -0.9281    2.5329   -5.3278 H   0  0  0  0  0  0
    1.8865    1.9669   -6.3803 H   0  0  0  0  0  0
    1.3704    3.4182   -5.5636 H   0  0  0  0  0  0
    1.0226    2.2322   -3.4804 H   0  0  0  0  0  0
    2.6342    1.8586   -4.0582 H   0  0  0  0  0  0
   -2.2404    0.2896   -1.0305 N   0  3  0  0  0  0
   -1.1842    1.4013   -1.0081 C   0  0  0  0  0  0
   -0.5279    1.5233    0.3875 C   0  0  0  0  0  0
    0.2991    0.3140    0.8808 C   0  0  0  0  0  0
    1.3790    0.0897   -0.0209 O   0  0  0  0  0  0
   -1.2584    2.3434    1.4360 C   0  0  0  0  0  0
   -0.0216    2.8995    0.7768 C   0  0  0  0  0  0
   -2.6611    0.2281   -1.9467 H   0  0  0  0  0  0
   -0.4735    1.1297   -1.7864 H   0  0  0  0  0  0
   -1.7317    2.2944   -1.3127 H   0  0  0  0  0  0
    0.7010    0.5120    1.8746 H   0  0  0  0  0  0
   -0.3477   -0.5616    0.9735 H   0  0  0  0  0  0
   -2.2283    2.7749    1.1869 H   0  0  0  0  0  0
   -1.2063    2.0305    2.4797 H   0  0  0  0  0  0
    0.8989    2.9766    1.3567 H   0  0  0  0  0  0
   -0.1241    3.7193    0.0647 H   0  0  0  0  0  0
   -2.9630    0.4825   -0.3517 H   0  0  0  0  0  0
   -1.8131   -0.5986   -0.8092 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 52  1  0  0  0
 36 53  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 42  1  0  0  0
 38 39  1  0  0  0
 38 41  1  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 41 42  1  0  0  0
 41 48  1  0  0  0
 41 49  1  0  0  0
 42 50  1  0  0  0
 42 51  1  0  0  0
M  CHG  1  36   1
M  END
> <s_m_entry_id>
7375

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34118.2483477959

> <r_psp_Prime_Solv_GB>
-5253.49447167137

> <r_psp_Prime_Coulomb>
-26393.7479538275

> <r_psp_Prime_vdW>
-4058.26519008947

> <r_psp_Prime_Covalent>
4413.78386415408

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.44884744146

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.82321493264

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.622287202451

> <r_psp_Prime_Bond_SGB>
49963.8684674961

> <r_psp_Prime_Angle_Covalent>
2224.23234144084

> <r_psp_Prime_Angle_SGB>
-21646.8430417584

> <r_psp_Prime_Torsion_Covalent>
1721.92923551079

> <r_psp_Prime_NB14_LJ>
4237.91845404342

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25587.5277901366

> <r_psp_Prime_NB14_SGB>
-15625.2929709813

> <r_psp_Prime_NBShort_LJ>
-7880.65109483751

> <r_psp_Prime_NBShort_Lipo>
-2179.44884744146

> <r_psp_Prime_NBShort_Elec>
-53033.7347691193

> <r_psp_Prime_NBShort_SGB>
17996.9952971727

> <r_psp_Prime_NBLong_LJ>
-415.532549295378

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1052.45902515523

> <r_psp_Prime_NBLong_SGB>
-1205.04819490152

> <r_psp_Prime_Self_SGB>
-34737.1740286989

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
299

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE9bQ0gyXUMzKFtDSDJdW05IMl0pW0NIMl1bQ0gyXTMpYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0006

> <r_epik_Ionization_Penalty_Charging>
  0.0006

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.000603483434825896

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
26.065215

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,17986826-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
659

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-8.32885803788261

> <r_i_glide_ligand_efficiency>
-0.333154321515304

> <r_i_glide_ligand_efficiency_sa>
-0.9741491446278

> <r_i_glide_ligand_efficiency_ln>
-1.97418895071243

> <r_i_glide_gscore>
-8.32885803788261

> <r_i_glide_evdw>
-45.5557823181152

> <r_i_glide_ecoul>
-2.66991400718689

> <r_i_glide_energy>
-48.2256963253021

> <r_i_glide_einternal>
4.16475296020508

> <r_i_glide_emodel>
-68.5403178819603

> <i_i_glide_confnum>
44

> <i_i_glide_posenum>
88

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
17986826

> <s_rge_R1_s_m_title>
17986826

> <s_rge_R1_s_m_entry_id>
16479

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.266

> <s_rge_R1_s_m_smiles>
[*]OCC1(CN)CC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
190

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
266

> <r_rge_R1_r_sd_MW>
101.1469

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
46.25

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.6444

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NCC1(CO)CC1

> <i_rge_R1_i_sd_canvasUID>
211

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NCC1(CO)CC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
b69d7e6356bcaf3f28171cbf1d0c4f121b7b29bffa904efd0f494a56

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-45.3013431087456

> <r_psp_MMGBSA_dG_Bind_Coulomb>
46.0617102407923

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.05309011869213

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.725609849459374

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.5776532811915

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-24.8072666743437

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.3056136631317

> <r_psp_Lig_Strain_Energy>
6.00865458746344

> <r_psp_Lig_Strain_Coulomb>
-2.20001657501055

> <r_psp_Lig_Strain_Covalent>
6.05329098680693

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.14458921973005

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.324288011553747

> <r_psp_Lig_Strain_vdW>
1.68650294438324

> <r_psp_Ligand_Energy>
22.3040360466441

> <r_psp_Ligand_Coulomb>
19.1061498747421

> <r_psp_Ligand_Covalent>
17.3242482139802

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.3465618227927

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-22.1354246344357

> <r_psp_Ligand_vdW>
10.3556244151501

> <r_psp_Complex_Energy>
-34118.2483477959

> <r_psp_Complex_Coulomb>
-26393.7479538275

> <r_psp_Complex_Covalent>
4413.78386415408

> <r_psp_Complex_Hbond>
-550.82321493264

> <r_psp_Complex_Lipo>
-2179.44884744146

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5253.49447167137

> <r_psp_Complex_vdW>
-4058.26519008947

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-51.309997696153

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
48.2617268157628

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.00020086811400688

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.725609849459147

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.7222425009168

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-25.131554685895

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.9921166075196

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.81205372434983

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.71808058652474

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.7377758884764

> <r_i_glide_lipo>
-4.69249023297254

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.92825350125687

> <r_i_glide_erotb>
0.970161913330597

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1349

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   341.452

> <r_qp_dipole>
     4.243

> <r_qp_SASA>
   661.054

> <r_qp_FOSA>
   386.146

> <r_qp_FISA>
    99.060

> <r_qp_PISA>
   175.848

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1182.047

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     4.250

> <r_qp_dip^2/V>
   0.0152319

> <r_qp_ACxDN^.5/SA>
   0.0128583

> <r_qp_glob>
   0.8178708

> <r_qp_QPpolrz>
    38.336

> <r_qp_QPlogPC16>
    12.046

> <r_qp_QPlogPoct>
    20.540

> <r_qp_QPlogPw>
    11.681

> <r_qp_QPlogPo/w>
     3.301

> <r_qp_QPlogS>
    -3.839

> <r_qp_CIQPlogS>
    -3.407

> <r_qp_QPlogHERG>
    -6.044

> <r_qp_QPPCaco>
   284.062

> <r_qp_QPlogBB>
    -0.447

> <r_qp_QPPMDCK>
   140.422

> <r_qp_QPlogKp>
    -4.116

> <r_qp_IP(eV)>
     8.397

> <r_qp_EA(eV)>
     0.535

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.434

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    90.186

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    81.741

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00378791530815345

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,20755438
                    3D
 Structure written by MMmdl.
 51 54  0  0  1  0            999 V2000
   -3.4962   -1.3914    0.1144 C   0  0  0  0  0  0
   -2.3390   -0.6050    0.0924 C   0  0  0  0  0  0
   -1.0371   -1.1689   -0.0350 C   0  0  0  0  0  0
   -0.9129   -2.5635   -0.1470 C   0  0  0  0  0  0
   -2.0648   -3.3482   -0.1287 C   0  0  0  0  0  0
   -3.3261   -2.7716   -0.0002 C   0  0  0  0  0  0
   -0.1056   -0.0775   -0.0004 C   0  0  0  0  0  0
   -0.8402    1.1090    0.0745 C   0  0  0  0  0  0
   -2.1687    0.7601    0.1810 N   0  0  0  0  0  0
   -0.3923    2.4771    0.1814 C   0  0  0  0  0  0
    0.8626    2.6840   -0.2586 N   0  0  0  0  0  0
   -1.1203    3.3628    0.6345 O   0  0  0  0  0  0
    1.6022    3.9439   -0.1936 C   0  0  0  0  0  0
    2.0374    4.3562    1.2379 C   0  0  0  0  0  0
    2.8813    5.6450    1.2835 C   0  0  0  0  0  0
    4.0659    5.6017    0.3053 C   0  0  0  0  0  0
    3.5924    5.3081   -1.1270 C   0  0  0  0  0  0
    2.7659    4.0098   -1.2123 C   0  0  0  0  0  0
   -4.4807   -0.9583    0.2127 H   0  0  0  0  0  0
    0.0591   -3.0245   -0.2425 H   0  0  0  0  0  0
   -1.9782   -4.4216   -0.2140 H   0  0  0  0  0  0
   -4.1964   -3.4113    0.0114 H   0  0  0  0  0  0
   -2.8924    1.4561    0.2899 H   0  0  0  0  0  0
    1.3892    1.8791   -0.5669 H   0  0  0  0  0  0
    0.9145    4.7268   -0.5239 H   0  0  0  0  0  0
    1.1645    4.4802    1.8802 H   0  0  0  0  0  0
    2.6339    3.5500    1.6686 H   0  0  0  0  0  0
    2.2468    6.4997    1.0436 H   0  0  0  0  0  0
    3.2442    5.8131    2.2984 H   0  0  0  0  0  0
    4.6045    6.5497    0.3323 H   0  0  0  0  0  0
    4.7766    4.8366    0.6220 H   0  0  0  0  0  0
    2.9903    6.1438   -1.4872 H   0  0  0  0  0  0
    4.4516    5.2446   -1.7958 H   0  0  0  0  0  0
    3.4434    3.1743   -1.0284 H   0  0  0  0  0  0
    2.3853    3.8905   -2.2279 H   0  0  0  0  0  0
    1.2575   -0.1961   -0.0838 O   0  0  0  0  0  0
    1.9274   -0.1295    1.1756 C   0  0  1  0  0  0
    1.7898   -1.4164    2.0178 C   0  0  0  0  0  0
    2.5926   -1.2616    3.3258 C   0  0  0  0  0  0
    4.0396   -0.7948    3.0456 C   0  0  0  0  0  0
    4.0451    0.3708    2.2164 O   0  0  0  0  0  0
    3.4252    0.1557    0.9489 C   0  0  0  0  0  0
    1.5277    0.7003    1.7653 H   0  0  0  0  0  0
    0.7470   -1.6170    2.2651 H   0  0  0  0  0  0
    2.1882   -2.2704    1.4678 H   0  0  0  0  0  0
    2.0993   -0.5335    3.9714 H   0  0  0  0  0  0
    2.6015   -2.2027    3.8767 H   0  0  0  0  0  0
    4.5461   -0.5610    3.9823 H   0  0  0  0  0  0
    4.6169   -1.5910    2.5719 H   0  0  0  0  0  0
    3.9149   -0.6536    0.4035 H   0  0  0  0  0  0
    3.5486    1.0619    0.3555 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 37 43  1  0  0  0
 38 39  1  0  0  0
 38 44  1  0  0  0
 38 45  1  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 42 50  1  0  0  0
 42 51  1  0  0  0
M  END
> <s_m_entry_id>
7579

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34106.0427198748

> <r_psp_Prime_Solv_GB>
-5191.71874708827

> <r_psp_Prime_Coulomb>
-26457.3917117643

> <r_psp_Prime_vdW>
-4057.45341029302

> <r_psp_Prime_Covalent>
4423.75683649943

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.879271911

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.103881330078

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.282737958896

> <r_psp_Prime_Bond_SGB>
49973.1010257169

> <r_psp_Prime_Angle_Covalent>
2223.61090810178

> <r_psp_Prime_Angle_SGB>
-21649.4278266162

> <r_psp_Prime_Torsion_Covalent>
1732.86319043876

> <r_psp_Prime_NB14_LJ>
4241.47913074788

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25575.3773442661

> <r_psp_Prime_NB14_SGB>
-15628.4349285243

> <r_psp_Prime_NBShort_LJ>
-7883.35489482581

> <r_psp_Prime_NBShort_Lipo>
-2176.879271911

> <r_psp_Prime_NBShort_Elec>
-53051.7738601107

> <r_psp_Prime_NBShort_SGB>
18022.720797824

> <r_psp_Prime_NBLong_LJ>
-415.577646215095

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.00480408036

> <r_psp_Prime_NBLong_SGB>
-1165.86501800776

> <r_psp_Prime_Self_SGB>
-34743.812797481

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
503

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIMl0xT1tDSDJdW0NIMl1bQ0gyXVtDQEBIXTFPYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
36.01209

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,20755438-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
708

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.09583851169477

> <r_i_glide_ligand_efficiency>
-0.323833540467791

> <r_i_glide_ligand_efficiency_sa>
-0.946895015540115

> <r_i_glide_ligand_efficiency_ln>
-1.91895633997421

> <r_i_glide_gscore>
-8.09583851169477

> <r_i_glide_evdw>
-43.6859703063965

> <r_i_glide_ecoul>
-0.636485874652863

> <r_i_glide_energy>
-44.3224561810493

> <r_i_glide_einternal>
4.50166893005371

> <r_i_glide_emodel>
-64.2177324103319

> <i_i_glide_confnum>
35

> <i_i_glide_posenum>
300

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
20755438

> <s_rge_R1_s_m_title>
20755438

> <s_rge_R1_s_m_entry_id>
16503

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.290

> <s_rge_R1_s_m_smiles>
[*]O[C@H]1CCCOC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
206

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
290

> <r_rge_R1_r_sd_MW>
102.1317

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
29.46

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.0008

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
O[C@H]1CCCOC1

> <i_rge_R1_i_sd_canvasUID>
235

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
O[C@H]1CCCOC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
ddb59d668bd37cfb9b918511d9ca1fabdaf9ba500b08ed4f4ad2e3bc

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-43.4359719600834

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.74509759028297

> <r_psp_MMGBSA_dG_Bind_Covalent>
8.37219861902031

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00627624689730055

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.6669260362814

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
25.4695563812902

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.8594270868412

> <r_psp_Lig_Strain_Energy>
8.95309859617547

> <r_psp_Lig_Strain_Coulomb>
-1.09495286749839

> <r_psp_Lig_Strain_Covalent>
8.37239948713524

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.014226687836348

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.162981340441377

> <r_psp_Lig_Strain_vdW>
1.52689732393354

> <r_psp_Ligand_Energy>
32.6442928191069

> <r_psp_Ligand_Coulomb>
6.26919976900771

> <r_psp_Ligand_Covalent>
24.9781120590028

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.6877135372387

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.6365231069713

> <r_psp_Ligand_vdW>
13.7212176353065

> <r_psp_Complex_Energy>
-34106.0427198748

> <r_psp_Complex_Coulomb>
-26457.3917117643

> <r_psp_Complex_Covalent>
4423.75683649943

> <r_psp_Complex_Hbond>
-550.103881330078

> <r_psp_Complex_Lipo>
-2176.879271911

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5191.71874708827

> <r_psp_Complex_vdW>
-4057.45341029302

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-52.389070556208

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.65014472282201

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868114916375

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00627624689707318

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.6526993484404

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
25.3065750408505

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.3863244107793

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.73743887840334

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.606158317605

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.295627025581

> <r_i_glide_lipo>
-4.69853225056437

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.92610021308848

> <r_i_glide_erotb>
0.808565348475835

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1741

> <s_rge_R1_s_st_Chirality_1>
2_S_1_7_3_9

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   342.437

> <r_qp_dipole>
     3.275

> <r_qp_SASA>
   593.461

> <r_qp_FOSA>
   362.648

> <r_qp_FISA>
    60.902

> <r_qp_PISA>
   169.911

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1093.901

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.950

> <r_qp_dip^2/V>
   0.0098021

> <r_qp_ACxDN^.5/SA>
   0.0117958

> <r_qp_glob>
   0.8651504

> <r_qp_QPpolrz>
    36.678

> <r_qp_QPlogPC16>
    10.513

> <r_qp_QPlogPoct>
    17.402

> <r_qp_QPlogPw>
     9.640

> <r_qp_QPlogPo/w>
     3.722

> <r_qp_QPlogS>
    -4.596

> <r_qp_CIQPlogS>
    -4.685

> <r_qp_QPlogHERG>
    -4.524

> <r_qp_QPPCaco>
  2620.387

> <r_qp_QPlogBB>
    -0.220

> <r_qp_QPPMDCK>
  1401.372

> <r_qp_QPlogKp>
    -1.659

> <r_qp_IP(eV)>
     8.465

> <r_qp_EA(eV)>
     0.568

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.442

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    64.814

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
11

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.190137807520345

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,24179700
                    3D
 Structure written by MMmdl.
 43 46  0  0  1  0            999 V2000
   -3.3353    1.7397    0.1910 C   0  0  0  0  0  0
   -2.1930    0.9370    0.0979 C   0  0  0  0  0  0
   -2.2562   -0.4838    0.0347 C   0  0  0  0  0  0
   -3.5217   -1.0967    0.0737 C   0  0  0  0  0  0
   -4.6620   -0.3010    0.1686 C   0  0  0  0  0  0
   -4.5670    1.0864    0.2251 C   0  0  0  0  0  0
   -0.9029   -0.9738   -0.0573 C   0  0  0  0  0  0
   -0.0598    0.1471   -0.0338 C   0  0  0  0  0  0
   -0.8602    1.2689    0.0425 N   0  0  0  0  0  0
    1.3807    0.2199   -0.1804 C   0  0  0  0  0  0
    1.9424    1.3508    0.2937 N   0  0  0  0  0  0
    2.0245   -0.6980   -0.6902 O   0  0  0  0  0  0
    3.3681    1.6827    0.2520 C   0  0  0  0  0  0
    3.9361    1.9555   -1.1668 C   0  0  0  0  0  0
    5.4249    2.3548   -1.1716 C   0  0  0  0  0  0
    5.7242    3.5030   -0.1948 C   0  0  0  0  0  0
    5.2560    3.1585    1.2282 C   0  0  0  0  0  0
    3.7638    2.7748    1.2754 C   0  0  0  0  0  0
   -3.2761    2.8173    0.2356 H   0  0  0  0  0  0
   -3.6166   -2.1717    0.0331 H   0  0  0  0  0  0
   -5.6353   -0.7684    0.1991 H   0  0  0  0  0  0
   -5.4721    1.6720    0.2975 H   0  0  0  0  0  0
   -0.4713    2.2004    0.0457 H   0  0  0  0  0  0
    1.3335    2.0754    0.6435 H   0  0  0  0  0  0
    3.8958    0.7906    0.5995 H   0  0  0  0  0  0
    3.8020    1.0827   -1.8070 H   0  0  0  0  0  0
    3.3692    2.7696   -1.6210 H   0  0  0  0  0  0
    6.0313    1.4875   -0.9056 H   0  0  0  0  0  0
    5.7290    2.6372   -2.1802 H   0  0  0  0  0  0
    6.7931    3.7198   -0.1925 H   0  0  0  0  0  0
    5.2283    4.4135   -0.5352 H   0  0  0  0  0  0
    5.8533    2.3312    1.6145 H   0  0  0  0  0  0
    5.4424    4.0020    1.8941 H   0  0  0  0  0  0
    3.1826    3.6756    1.0712 H   0  0  0  0  0  0
    3.5070    2.4548    2.2863 H   0  0  0  0  0  0
   -0.5337   -2.3866   -0.1504 C   0  0  0  0  0  0
   -1.1302   -3.3020   -1.0328 C   0  0  0  0  0  0
   -0.6141   -4.5864   -0.9275 C   0  0  0  0  0  0
    0.6256   -4.6932    0.2761 S   0  0  0  0  0  0
    0.4385   -3.0068    0.6315 C   0  0  0  0  0  0
   -1.9115   -3.0358   -1.7294 H   0  0  0  0  0  0
   -0.9013   -5.4601   -1.4934 H   0  0  0  0  0  0
    1.0523   -2.5491    1.3933 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 40  2  0  0  0
 36 37  1  0  0  0
 37 38  2  0  0  0
 37 41  1  0  0  0
 38 39  1  0  0  0
 38 42  1  0  0  0
 39 40  1  0  0  0
 40 43  1  0  0  0
M  END
> <s_m_entry_id>
7995

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34115.9208893123

> <r_psp_Prime_Solv_GB>
-5195.1745233254

> <r_psp_Prime_Coulomb>
-26473.3923531127

> <r_psp_Prime_vdW>
-4044.58697130698

> <r_psp_Prime_Covalent>
4425.7457207776

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.03957459029

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.098463073738

> <r_psp_Prime_Packing>
-58.9668331203778

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.833936922719

> <r_psp_Prime_Bond_SGB>
49972.3812319199

> <r_psp_Prime_Angle_Covalent>
2228.52941202872

> <r_psp_Prime_Angle_SGB>
-21654.9571597097

> <r_psp_Prime_Torsion_Covalent>
1729.38237182616

> <r_psp_Prime_NB14_LJ>
4236.48186145615

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25560.6074244174

> <r_psp_Prime_NB14_SGB>
-15625.6168283217

> <r_psp_Prime_NBShort_LJ>
-7865.84259118753

> <r_psp_Prime_NBShort_Lipo>
-2179.03957459029

> <r_psp_Prime_NBShort_Elec>
-53050.1507121853

> <r_psp_Prime_NBShort_SGB>
18023.5615713871

> <r_psp_Prime_NBLong_LJ>
-415.226241575596

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.15093465517

> <r_psp_Prime_NBLong_SGB>
-1169.296735166

> <r_psp_Prime_Self_SGB>
-34741.246603435

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
919

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jM1tjSF1bY0hdc1tjSF0zKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.243081

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,24179700-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1784

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.2407036793121

> <r_i_glide_ligand_efficiency>
-0.358291464317917

> <r_i_glide_ligand_efficiency_sa>
-1.01893326347144

> <r_i_glide_ligand_efficiency_ln>
-1.99267687222737

> <r_i_glide_gscore>
-8.2407036793121

> <r_i_glide_evdw>
-33.647346496582

> <r_i_glide_ecoul>
0.251125425100327

> <r_i_glide_energy>
-33.3962210714817

> <r_i_glide_einternal>
6.29137706756592

> <r_i_glide_emodel>
-42.0280981064146

> <i_i_glide_confnum>
47

> <i_i_glide_posenum>
148

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
24179700

> <s_rge_R1_s_m_title>
24179700

> <s_rge_R1_s_m_entry_id>
17488

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.783

> <s_rge_R1_s_m_smiles>
[*]c1ccsc1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
641

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
783

> <r_rge_R1_r_sd_MW>
84.1396

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
5

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
28.24

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.1274

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
c1ccsc1

> <i_rge_R1_i_sd_canvasUID>
724

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
c1ccsc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
7519ec6f390e24cf828e9904673a797bd7af7b658feaf09918c1c17f

> <i_psp_number_heavy_atoms>
23

> <r_psp_MMGBSA_dG_Bind>
-36.2724392456876

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.96985550266618

> <r_psp_MMGBSA_dG_Bind_Covalent>
8.65106108681448

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.000857990556937693

> <r_psp_MMGBSA_dG_Bind_Lipo>
-27.1287276407461

> <r_psp_MMGBSA_dG_Bind_Packing>
-3.12219069316894

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
21.1558033681686

> <r_psp_MMGBSA_dG_Bind_vdW>
-31.8576718734334

> <r_psp_Lig_Strain_Energy>
9.2887426369648

> <r_psp_Lig_Strain_Coulomb>
-0.096967609311335

> <r_psp_Lig_Strain_Covalent>
8.65126195492644

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.114840880397061

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.171543862238792

> <r_psp_Lig_Strain_vdW>
0.677745309507985

> <r_psp_Ligand_Energy>
15.6025906671965

> <r_psp_Ligand_Coulomb>
-10.5066836670809

> <r_psp_Ligand_Covalent>
26.6881338693767

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.38621461206008

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.77854633097921

> <r_psp_Ligand_vdW>
10.58590140794

> <r_psp_Complex_Energy>
-34115.9208893123

> <r_psp_Complex_Coulomb>
-26473.3923531127

> <r_psp_Complex_Covalent>
4425.7457207776

> <r_psp_Complex_Hbond>
-550.098463073738

> <r_psp_Complex_Lipo>
-2179.03957459029

> <r_psp_Complex_Packing>
-58.9668331203778

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5195.1745233254

> <r_psp_Complex_vdW>
-4044.58697130698

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-45.5611818826073

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.87288789339436

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00085799055671032

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-27.0138867603441

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-3.12219069316899

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
20.9842595059317

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-32.5354171829458

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.57706257589946

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.36559386384919

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.77100470990212

> <r_i_glide_lipo>
-4.89546503328964

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.41220127412238

> <r_i_glide_erotb>
0.711661139163979

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1504

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   324.440

> <r_qp_dipole>
     7.028

> <r_qp_SASA>
   615.313

> <r_qp_FOSA>
   237.498

> <r_qp_FISA>
    45.860

> <r_qp_PISA>
   276.500

> <r_qp_WPSA>
    55.455

> <r_qp_volume>
  1060.963

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0465526

> <r_qp_ACxDN^.5/SA>
   0.0057459

> <r_qp_glob>
   0.8175899

> <r_qp_QPpolrz>
    37.662

> <r_qp_QPlogPC16>
    11.149

> <r_qp_QPlogPoct>
    17.189

> <r_qp_QPlogPw>
     8.363

> <r_qp_QPlogPo/w>
     4.872

> <r_qp_QPlogS>
    -6.256

> <r_qp_CIQPlogS>
    -5.469

> <r_qp_QPlogHERG>
    -5.802

> <r_qp_QPPCaco>
  3639.249

> <r_qp_QPlogBB>
     0.122

> <r_qp_QPPMDCK>
  4022.713

> <r_qp_QPlogKp>
    -1.199

> <r_qp_IP(eV)>
     8.287

> <r_qp_EA(eV)>
     0.564

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.824

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    47.438

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.0113974961481667

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,24179700
                    3D
 Structure written by MMmdl.
 43 46  0  0  1  0            999 V2000
   -3.3336    1.7427    0.2133 C   0  0  0  0  0  0
   -2.1917    0.9410    0.1066 C   0  0  0  0  0  0
   -2.2561   -0.4787    0.0220 C   0  0  0  0  0  0
   -3.5216   -1.0919    0.0551 C   0  0  0  0  0  0
   -4.6613   -0.2971    0.1641 C   0  0  0  0  0  0
   -4.5655    1.0894    0.2404 C   0  0  0  0  0  0
   -0.9030   -0.9658   -0.0830 C   0  0  0  0  0  0
   -0.0585    0.1518   -0.0329 C   0  0  0  0  0  0
   -0.8585    1.2730    0.0573 N   0  0  0  0  0  0
    1.3851    0.2190   -0.1583 C   0  0  0  0  0  0
    1.9422    1.3633    0.2885 N   0  0  0  0  0  0
    2.0356   -0.7159   -0.6275 O   0  0  0  0  0  0
    3.3690    1.6918    0.2585 C   0  0  0  0  0  0
    3.9610    1.9166   -1.1593 C   0  0  0  0  0  0
    5.4502    2.3154   -1.1528 C   0  0  0  0  0  0
    5.7351    3.4936   -0.2076 C   0  0  0  0  0  0
    5.2443    3.1934    1.2177 C   0  0  0  0  0  0
    3.7503    2.8159    1.2523 C   0  0  0  0  0  0
   -3.2734    2.8194    0.2745 H   0  0  0  0  0  0
   -3.6165   -2.1661   -0.0019 H   0  0  0  0  0  0
   -5.6351   -0.7642    0.1897 H   0  0  0  0  0  0
   -5.4699    1.6744    0.3237 H   0  0  0  0  0  0
   -0.4688    2.2040    0.0787 H   0  0  0  0  0  0
    1.3295    2.0979    0.6099 H   0  0  0  0  0  0
    3.8892    0.8107    0.6435 H   0  0  0  0  0  0
    3.8370    1.0227   -1.7722 H   0  0  0  0  0  0
    3.4028    2.7152   -1.6503 H   0  0  0  0  0  0
    6.0515    1.4566   -0.8502 H   0  0  0  0  0  0
    5.7704    2.5659   -2.1650 H   0  0  0  0  0  0
    6.8041    3.7102   -0.1950 H   0  0  0  0  0  0
    5.2450    4.3932   -0.5834 H   0  0  0  0  0  0
    5.8325    2.3756    1.6370 H   0  0  0  0  0  0
    5.4239    4.0557    1.8610 H   0  0  0  0  0  0
    3.1754    3.7113    1.0094 H   0  0  0  0  0  0
    3.4751    2.5296    2.2686 H   0  0  0  0  0  0
    0.5075   -4.4217    0.2219 C   0  0  0  0  0  0
    0.3519   -3.0896    0.6173 C   0  0  0  0  0  0
   -0.5199   -2.3691   -0.1962 C   0  0  0  0  0  0
   -1.1440   -3.3706   -1.4774 S   0  0  0  0  0  0
   -0.2422   -4.7338   -0.9011 C   0  0  0  0  0  0
    1.1432   -5.1285    0.7344 H   0  0  0  0  0  0
    0.8595   -2.6612    1.4691 H   0  0  0  0  0  0
   -0.3040   -5.6839   -1.4108 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 40  2  0  0  0
 36 37  1  0  0  0
 36 41  1  0  0  0
 37 38  2  0  0  0
 37 42  1  0  0  0
 38 39  1  0  0  0
 39 40  1  0  0  0
 40 43  1  0  0  0
M  END
> <s_m_entry_id>
7987

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34115.9534297738

> <r_psp_Prime_Solv_GB>
-5194.16050880953

> <r_psp_Prime_Coulomb>
-26469.1298174367

> <r_psp_Prime_vdW>
-4048.61846638802

> <r_psp_Prime_Covalent>
4424.63975133615

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.13561237745

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.098796412727

> <r_psp_Prime_Packing>
-59.0420881251909

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.572436869029

> <r_psp_Prime_Bond_SGB>
49971.1530009862

> <r_psp_Prime_Angle_Covalent>
2227.54345928349

> <r_psp_Prime_Angle_SGB>
-21653.8873150526

> <r_psp_Prime_Torsion_Covalent>
1729.52385518363

> <r_psp_Prime_NB14_LJ>
4236.1603388189

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25574.9127274106

> <r_psp_Prime_NB14_SGB>
-15628.1470362258

> <r_psp_Prime_NBShort_LJ>
-7869.48220967325

> <r_psp_Prime_NBShort_Lipo>
-2179.13561237745

> <r_psp_Prime_NBShort_Elec>
-53059.93365061

> <r_psp_Prime_NBShort_SGB>
18023.952594343

> <r_psp_Prime_NBLong_LJ>
-415.296595533669

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1015.89110576266

> <r_psp_Prime_NBLong_SGB>
-1167.19239525732

> <r_psp_Prime_Self_SGB>
-34740.0393576029

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
911

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jM1tjSF1bY0hdW2NIXXMzKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.950136

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,24179700-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1785

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.37339311908423

> <r_i_glide_ligand_efficiency>
-0.364060570394967

> <r_i_glide_ligand_efficiency_sa>
-1.03533983373007

> <r_i_glide_ligand_efficiency_ln>
-2.0247623819256

> <r_i_glide_gscore>
-8.37339311908423

> <r_i_glide_evdw>
-37.7853088378906

> <r_i_glide_ecoul>
-0.217015013098717

> <r_i_glide_energy>
-38.0023238509893

> <r_i_glide_einternal>
5.81250333786011

> <r_i_glide_emodel>
-48.253525350644

> <i_i_glide_confnum>
71

> <i_i_glide_posenum>
73

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
24179700

> <s_rge_R1_s_m_title>
24179700

> <s_rge_R1_s_m_entry_id>
17489

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.783

> <s_rge_R1_s_m_smiles>
[*]c1cccs1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
641

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
783

> <r_rge_R1_r_sd_MW>
84.1396

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
5

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
28.24

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.1274

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
c1ccsc1

> <i_rge_R1_i_sd_canvasUID>
724

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
c1ccsc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
fe966c08ebef8c50857b6562f266beb401ab707df9af47d6ab077c6f

> <i_psp_number_heavy_atoms>
23

> <r_psp_MMGBSA_dG_Bind>
-41.8829046763203

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.35602184336312

> <r_psp_MMGBSA_dG_Bind_Covalent>
7.15084620138077

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0011913295463728

> <r_psp_MMGBSA_dG_Bind_Lipo>
-27.2455173058765

> <r_psp_MMGBSA_dG_Bind_Packing>
-3.19744569798198

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
22.6074002383566

> <r_psp_MMGBSA_dG_Bind_vdW>
-35.8409749391908

> <r_psp_Lig_Strain_Energy>
7.83432743788021

> <r_psp_Lig_Strain_Coulomb>
0.117486942003417

> <r_psp_Lig_Strain_Covalent>
7.15104706949339

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.112241916351813

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.118575959017079

> <r_psp_Lig_Strain_vdW>
0.559459383718144

> <r_psp_Ligand_Energy>
21.1805156363001

> <r_psp_Ligand_Coulomb>
-4.85798165032817

> <r_psp_Ligand_Covalent>
27.0823793133567

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.3654627340915

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.2161286852983

> <r_psp_Ligand_vdW>
10.5377093926613

> <r_psp_Complex_Energy>
-34115.9534297738

> <r_psp_Complex_Coulomb>
-26469.1298174367

> <r_psp_Complex_Covalent>
4424.63975133615

> <r_psp_Complex_Hbond>
-550.098796412727

> <r_psp_Complex_Lipo>
-2179.13561237745

> <r_psp_Complex_Packing>
-59.0420881251909

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5194.16050880953

> <r_psp_Complex_vdW>
-4048.61846638802

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.7172321141552

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.47350878540965

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00119132954614543

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-27.1332753895199

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-3.19744569798203

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
22.4888242793413

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-36.4004343229135

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.82099585549219

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.73149378323828

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.127666123917

> <r_i_glide_lipo>
-4.75994742000166

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.40328914438721

> <r_i_glide_erotb>
0.711661139163979

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1279

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   324.440

> <r_qp_dipole>
     6.633

> <r_qp_SASA>
   618.818

> <r_qp_FOSA>
   237.611

> <r_qp_FISA>
    45.736

> <r_qp_PISA>
   298.513

> <r_qp_WPSA>
    36.959

> <r_qp_volume>
  1065.798

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0412802

> <r_qp_ACxDN^.5/SA>
   0.0057134

> <r_qp_glob>
   0.8154270

> <r_qp_QPpolrz>
    38.066

> <r_qp_QPlogPC16>
    11.219

> <r_qp_QPlogPoct>
    17.194

> <r_qp_QPlogPw>
     8.514

> <r_qp_QPlogPo/w>
     4.859

> <r_qp_QPlogS>
    -6.238

> <r_qp_CIQPlogS>
    -5.469

> <r_qp_QPlogHERG>
    -5.942

> <r_qp_QPPCaco>
  3649.077

> <r_qp_QPlogBB>
     0.075

> <r_qp_QPPMDCK>
  3194.942

> <r_qp_QPlogKp>
    -1.119

> <r_qp_IP(eV)>
     8.311

> <r_qp_EA(eV)>
     0.627

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.836

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    47.840

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.0142588651985873

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,24201972
                    3D
 Structure written by MMmdl.
 52 55  0  0  1  0            999 V2000
   -3.4110    1.6896    0.0574 C   0  0  0  0  0  0
   -2.3136    0.8225    0.0179 C   0  0  0  0  0  0
   -0.9639    1.2832   -0.0210 C   0  0  0  0  0  0
   -0.7459    2.6760   -0.0216 C   0  0  0  0  0  0
   -1.8365    3.5421    0.0160 C   0  0  0  0  0  0
   -3.1391    3.0565    0.0550 C   0  0  0  0  0  0
   -0.1185    0.1065   -0.0535 C   0  0  0  0  0  0
   -0.9621   -1.0105   -0.0379 C   0  0  0  0  0  0
   -2.2618   -0.5508    0.0057 N   0  0  0  0  0  0
   -0.6083   -2.4202   -0.0674 C   0  0  0  0  0  0
   -1.6480   -3.2785   -0.0060 N   0  0  0  0  0  0
    0.5670   -2.7853   -0.1304 O   0  0  0  0  0  0
   -1.5545   -4.7398   -0.0344 C   0  0  0  0  0  0
   -2.8096   -5.4375    0.5439 C   0  0  0  0  0  0
   -2.7372   -6.9768    0.5021 C   0  0  0  0  0  0
   -2.3787   -7.5053   -0.8961 C   0  0  0  0  0  0
   -1.0709   -6.8808   -1.4085 C   0  0  0  0  0  0
   -1.1122   -5.3399   -1.3958 C   0  0  0  0  0  0
   -4.4274    1.3257    0.0869 H   0  0  0  0  0  0
    0.2486    3.0910   -0.0529 H   0  0  0  0  0  0
   -1.6678    4.6091    0.0143 H   0  0  0  0  0  0
   -3.9606    3.7575    0.0833 H   0  0  0  0  0  0
   -3.0494   -1.1818    0.0236 H   0  0  0  0  0  0
   -2.5823   -2.8989   -0.0396 H   0  0  0  0  0  0
   -0.7584   -5.0049    0.6664 H   0  0  0  0  0  0
   -2.9817   -5.1132    1.5714 H   0  0  0  0  0  0
   -3.6820   -5.1296   -0.0350 H   0  0  0  0  0  0
   -1.9919   -7.3221    1.2203 H   0  0  0  0  0  0
   -3.6884   -7.4014    0.8260 H   0  0  0  0  0  0
   -2.2861   -8.5918   -0.8702 H   0  0  0  0  0  0
   -3.1893   -7.2838   -1.5921 H   0  0  0  0  0  0
   -0.2408   -7.2233   -0.7886 H   0  0  0  0  0  0
   -0.8609   -7.2371   -2.4178 H   0  0  0  0  0  0
   -1.8133   -5.0159   -2.1666 H   0  0  0  0  0  0
   -0.1317   -4.9570   -1.6818 H   0  0  0  0  0  0
    1.2589    0.1153   -0.0942 N   0  0  0  0  0  0
    2.1642    1.2549   -0.0694 C   0  0  0  0  0  0
    3.6557    0.8529   -0.0572 C   0  0  0  0  0  0
    3.9901    0.1576   -1.2508 O   0  0  0  0  0  0
    4.6218    2.0017    0.2956 C   0  0  0  0  0  0
    5.4400    0.9795    1.1014 C   0  0  0  0  0  0
    4.1399    0.1706    1.2396 C   0  0  0  0  0  0
    1.7573   -0.7611   -0.1635 H   0  0  0  0  0  0
    1.9690    1.8785   -0.9425 H   0  0  0  0  0  0
    1.9418    1.8493    0.8176 H   0  0  0  0  0  0
    4.9199   -0.0774   -1.2135 H   0  0  0  0  0  0
    5.1489    2.4647   -0.5396 H   0  0  0  0  0  0
    4.1950    2.7722    0.9421 H   0  0  0  0  0  0
    6.2149    0.4759    0.5195 H   0  0  0  0  0  0
    5.8702    1.3474    2.0337 H   0  0  0  0  0  0
    3.5827    0.4543    2.1357 H   0  0  0  0  0  0
    4.2595   -0.9130    1.2002 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 42  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 39 46  1  0  0  0
 40 41  1  0  0  0
 40 47  1  0  0  0
 40 48  1  0  0  0
 41 42  1  0  0  0
 41 49  1  0  0  0
 41 50  1  0  0  0
 42 51  1  0  0  0
 42 52  1  0  0  0
M  END
> <s_m_entry_id>
7640

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34104.7643673916

> <r_psp_Prime_Solv_GB>
-5183.83172294418

> <r_psp_Prime_Coulomb>
-26474.7212923217

> <r_psp_Prime_vdW>
-4054.5984801618

> <r_psp_Prime_Covalent>
4432.66368622041

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.34141426232

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.682609934467

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.079842984914

> <r_psp_Prime_Bond_SGB>
49981.5178050029

> <r_psp_Prime_Angle_Covalent>
2228.08660787265

> <r_psp_Prime_Angle_SGB>
-21654.3255262279

> <r_psp_Prime_Torsion_Covalent>
1737.49723536284

> <r_psp_Prime_NB14_LJ>
4241.18285596242

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25575.3425224927

> <r_psp_Prime_NB14_SGB>
-15625.1757704785

> <r_psp_Prime_NBShort_LJ>
-7881.19874252029

> <r_psp_Prime_NBShort_Lipo>
-2177.34141426232

> <r_psp_Prime_NBShort_Elec>
-53066.8292175835

> <r_psp_Prime_NBShort_SGB>
18025.2425591543

> <r_psp_Prime_NBLong_LJ>
-414.582593603923

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.7654027691

> <r_psp_Prime_NBLong_SGB>
-1161.37374500745

> <r_psp_Prime_Self_SGB>
-34749.7170453875

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
564

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIMl0xW0NIMl1bQ0gyXUMxKFtPSF0pW0NIMl1bTkhdYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
52.370171

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,24201972-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
729

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-8.58461460847131

> <r_i_glide_ligand_efficiency>
-0.343384584338852

> <r_i_glide_ligand_efficiency_sa>
-1.00406261455834

> <r_i_glide_ligand_efficiency_ln>
-2.0348109223479

> <r_i_glide_gscore>
-8.58461460847131

> <r_i_glide_evdw>
-38.6969223022461

> <r_i_glide_ecoul>
-3.07404923439026

> <r_i_glide_energy>
-41.7709715366364

> <r_i_glide_einternal>
5.15689754486084

> <r_i_glide_emodel>
-60.168165925754

> <i_i_glide_confnum>
270

> <i_i_glide_posenum>
382

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
24201972

> <s_rge_R1_s_m_title>
24201972

> <s_rge_R1_s_m_entry_id>
16518

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.296

> <s_rge_R1_s_m_smiles>
[*]NCC1(O)CCC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
212

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
296

> <r_rge_R1_r_sd_MW>
101.1469

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
46.25

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.3849

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NCC1(O)CCC1

> <i_rge_R1_i_sd_canvasUID>
241

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NCC1(O)CCC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
6e6ec10ca9362217cb72f2440944ccae376f6fab2875fbb31862b714

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-43.8296307337514

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-8.9008104970635

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.1196102000913

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.585004851286385

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.3256633021419

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
33.4062983503454

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.5440606336047

> <r_psp_Lig_Strain_Energy>
5.0568606768251

> <r_psp_Lig_Strain_Coulomb>
0.284484432645222

> <r_psp_Lig_Strain_Covalent>
3.11981106820574

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0599707387918653

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.29135059028502

> <r_psp_Lig_Strain_vdW>
2.00388650505095

> <r_psp_Ligand_Energy>
34.3163040759133

> <r_psp_Ligand_Coulomb>
-6.90466788166218

> <r_psp_Ligand_Covalent>
39.1375501989093

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.49111862269496

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.6862409319374

> <r_psp_Ligand_vdW>
14.2607813132987

> <r_psp_Complex_Energy>
-34104.7643673916

> <r_psp_Complex_Coulomb>
-26474.7212923217

> <r_psp_Complex_Covalent>
4432.66368622041

> <r_psp_Complex_Hbond>
-550.682609934467

> <r_psp_Complex_Lipo>
-2177.34141426232

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5183.83172294418

> <r_psp_Complex_vdW>
-4054.5984801618

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.8864914105288

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-9.18529492974994

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.585004851286158

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.2656925633451

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
33.6976489406325

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-47.5479471386602

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.75318522935006

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.62977784402508

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.3889359519418

> <r_i_glide_lipo>
-5.02311239528664

> <r_i_glide_hbond>
-0.214609775489098

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.92618640684218

> <r_i_glide_erotb>
0.975247469417461

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
922

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   341.452

> <r_qp_dipole>
     2.537

> <r_qp_SASA>
   671.500

> <r_qp_FOSA>
   408.872

> <r_qp_FISA>
    89.804

> <r_qp_PISA>
   172.824

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1171.688

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0054931

> <r_qp_ACxDN^.5/SA>
   0.0083830

> <r_qp_glob>
   0.8004369

> <r_qp_QPpolrz>
    38.535

> <r_qp_QPlogPC16>
    11.647

> <r_qp_QPlogPoct>
    18.391

> <r_qp_QPlogPw>
     9.393

> <r_qp_QPlogPo/w>
     3.882

> <r_qp_QPlogS>
    -4.677

> <r_qp_CIQPlogS>
    -3.806

> <r_qp_QPlogHERG>
    -6.311

> <r_qp_QPPCaco>
   347.687

> <r_qp_QPlogBB>
    -0.334

> <r_qp_QPPMDCK>
   174.706

> <r_qp_QPlogKp>
    -4.052

> <r_qp_IP(eV)>
     7.248

> <r_qp_EA(eV)>
     0.113

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.704

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    95.161

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    81.054

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000636389683026445

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,24632082
                    3D
 Structure written by MMmdl.
 50 53  0  0  1  0            999 V2000
   -3.1934   -1.3864    0.0345 C   0  0  0  0  0  0
   -2.0491   -0.5982   -0.1314 C   0  0  0  0  0  0
   -0.7331   -1.1045    0.0722 C   0  0  0  0  0  0
   -0.5875   -2.4560    0.4363 C   0  0  0  0  0  0
   -1.7250   -3.2439    0.5999 C   0  0  0  0  0  0
   -2.9982   -2.7167    0.4050 C   0  0  0  0  0  0
    0.1767   -0.0091   -0.1779 C   0  0  0  0  0  0
   -0.5841    1.1012   -0.5556 C   0  0  0  0  0  0
   -1.9106    0.7201   -0.5040 N   0  0  0  0  0  0
   -0.1356    2.4244   -0.9523 C   0  0  0  0  0  0
   -1.1174    3.3205   -1.1824 N   0  0  0  0  0  0
    1.0633    2.6903   -1.0567 O   0  0  0  0  0  0
   -0.9291    4.7064   -1.6169 C   0  0  0  0  0  0
   -0.4027    4.8705   -3.0682 C   0  0  0  0  0  0
   -0.2708    6.3391   -3.5180 C   0  0  0  0  0  0
   -1.5566    7.1440   -3.2697 C   0  0  0  0  0  0
   -1.9894    7.0596   -1.7972 C   0  0  0  0  0  0
   -2.1557    5.6033   -1.3205 C   0  0  0  0  0  0
   -4.1874   -0.9930   -0.1201 H   0  0  0  0  0  0
    0.3912   -2.8855    0.5913 H   0  0  0  0  0  0
   -1.6175   -4.2809    0.8829 H   0  0  0  0  0  0
   -3.8577   -3.3568    0.5412 H   0  0  0  0  0  0
   -2.6568    1.3606   -0.7314 H   0  0  0  0  0  0
   -2.0739    3.0025   -1.1379 H   0  0  0  0  0  0
   -0.1406    5.1191   -0.9819 H   0  0  0  0  0  0
    0.5636    4.3778   -3.1823 H   0  0  0  0  0  0
   -1.0930    4.3717   -3.7504 H   0  0  0  0  0  0
    0.5565    6.8072   -2.9821 H   0  0  0  0  0  0
   -0.0062    6.3802   -4.5753 H   0  0  0  0  0  0
   -1.4039    8.1861   -3.5532 H   0  0  0  0  0  0
   -2.3556    6.7669   -3.9098 H   0  0  0  0  0  0
   -1.2479    7.5611   -1.1734 H   0  0  0  0  0  0
   -2.9231    7.6048   -1.6536 H   0  0  0  0  0  0
   -3.0277    5.1857   -1.8267 H   0  0  0  0  0  0
   -2.3775    5.5975   -0.2522 H   0  0  0  0  0  0
    1.5604   -0.0756   -0.1019 N   0  0  0  0  0  0
    2.2528   -0.5338    0.9635 C   0  0  0  0  0  0
    1.7119   -0.9482    1.9936 O   0  0  0  0  0  0
    3.8022   -0.4979    0.8592 C   0  0  0  0  0  0
    4.4095    0.0667   -0.4457 C   0  0  0  0  0  0
    4.5488   -0.2481    2.1592 C   0  0  0  0  0  0
    4.5341   -1.6333    1.5550 C   0  0  0  0  0  0
    2.0767    0.4009   -0.8272 H   0  0  0  0  0  0
    5.4999    0.0506   -0.4236 H   0  0  0  0  0  0
    4.1056    1.1017   -0.6083 H   0  0  0  0  0  0
    4.0963   -0.5152   -1.3133 H   0  0  0  0  0  0
    5.4724    0.3306    2.1263 H   0  0  0  0  0  0
    3.9922   -0.0659    3.0797 H   0  0  0  0  0  0
    3.9671   -2.4211    2.0534 H   0  0  0  0  0  0
    5.4469   -2.0197    1.1009 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 38  2  0  0  0
 37 39  1  0  0  0
 39 42  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 40 44  1  0  0  0
 40 45  1  0  0  0
 40 46  1  0  0  0
 41 42  1  0  0  0
 41 47  1  0  0  0
 41 48  1  0  0  0
 42 49  1  0  0  0
 42 50  1  0  0  0
M  END
> <s_m_entry_id>
7835

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34105.5712194256

> <r_psp_Prime_Solv_GB>
-5184.52257731397

> <r_psp_Prime_Coulomb>
-26459.08769564

> <r_psp_Prime_vdW>
-4056.81332033922

> <r_psp_Prime_Covalent>
4416.95658684577

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.69939146827

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.152287522323

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.378816925495

> <r_psp_Prime_Bond_SGB>
49981.2499634204

> <r_psp_Prime_Angle_Covalent>
2224.04876568579

> <r_psp_Prime_Angle_SGB>
-21651.3200522104

> <r_psp_Prime_Torsion_Covalent>
1725.52900423448

> <r_psp_Prime_NB14_LJ>
4241.29912552442

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25629.5752602567

> <r_psp_Prime_NB14_SGB>
-15642.0759243415

> <r_psp_Prime_NBShort_LJ>
-7883.37080669981

> <r_psp_Prime_NBShort_Lipo>
-2175.69939146827

> <r_psp_Prime_NBShort_Elec>
-53107.5413736871

> <r_psp_Prime_NBShort_SGB>
18036.8849797553

> <r_psp_Prime_NBLong_LJ>
-414.741639163834

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.87841779034

> <r_psp_Prime_NBLong_SGB>
-1161.32320301137

> <r_psp_Prime_Self_SGB>
-34747.9383409264

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
759

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtOSF1DKD1PKUMzKFtDSDNdKVtDSDJdW0NIMl0zKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.541931

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,24632082-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
731

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.23109396858748

> <r_i_glide_ligand_efficiency>
-0.329243758743499

> <r_i_glide_ligand_efficiency_sa>
-0.962714589728916

> <r_i_glide_ligand_efficiency_ln>
-1.95101593653675

> <r_i_glide_gscore>
-8.23109396858748

> <r_i_glide_evdw>
-46.045841217041

> <r_i_glide_ecoul>
-1.45288145542145

> <r_i_glide_energy>
-47.4987226724625

> <r_i_glide_einternal>
5.56587076187134

> <r_i_glide_emodel>
-67.1479340282347

> <i_i_glide_confnum>
12

> <i_i_glide_posenum>
329

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
24632082

> <s_rge_R1_s_m_title>
24632082

> <s_rge_R1_s_m_entry_id>
16520

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.297

> <s_rge_R1_s_m_smiles>
[*]NC(=O)C1(C)CC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
213

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
297

> <r_rge_R1_r_sd_MW>
99.1311

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
43.09

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.3112

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NC(=O)C1(C)CC1

> <i_rge_R1_i_sd_canvasUID>
242

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NC(=O)C1(C)CC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
7af8b43e5a9fc94c1b03727fb2af5e5d9d64df334e2f0b58b47153fd

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-39.3201387848967

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.81745712916745

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.56869835084581

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0546824391417431

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.7337299265723

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
32.5079243648479

> <r_psp_MMGBSA_dG_Bind_vdW>
-48.7908920056143

> <r_psp_Lig_Strain_Energy>
7.9403875824041

> <r_psp_Lig_Strain_Coulomb>
1.57971968677744

> <r_psp_Lig_Strain_Covalent>
5.56889921895903

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0357797182730852

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.597495384258792

> <r_psp_Lig_Strain_vdW>
1.42504377919953

> <r_psp_Ligand_Energy>
28.9999600930896

> <r_psp_Ligand_Coulomb>
4.64557543214013

> <r_psp_Ligand_Covalent>
20.9813626735171

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.44102920422225

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.478721316226

> <r_psp_Ligand_vdW>
15.2927725078806

> <r_psp_Complex_Energy>
-34105.5712194256

> <r_psp_Complex_Coulomb>
-26459.08769564

> <r_psp_Complex_Covalent>
4416.95658684577

> <r_psp_Complex_Hbond>
-550.152287522323

> <r_psp_Complex_Lipo>
-2175.69939146827

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5184.52257731397

> <r_psp_Complex_vdW>
-4056.81332033922

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-47.2605263672522

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.39717681598631

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0546824391415157

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.6979502082941

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
33.1054197491085

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.2159357848182

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.57280555139587

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.3592083270938

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.32005122149455

> <r_i_glide_lipo>
-4.60664521829383

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.08976441912515

> <r_i_glide_erotb>
0.985539947996772

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1525

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   339.436

> <r_qp_dipole>
     6.943

> <r_qp_SASA>
   665.818

> <r_qp_FOSA>
   417.979

> <r_qp_FISA>
    74.679

> <r_qp_PISA>
   173.160

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1162.036

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0414831

> <r_qp_ACxDN^.5/SA>
   0.0084961

> <r_qp_glob>
   0.8028283

> <r_qp_QPpolrz>
    39.436

> <r_qp_QPlogPC16>
    11.220

> <r_qp_QPlogPoct>
    18.151

> <r_qp_QPlogPw>
     8.994

> <r_qp_QPlogPo/w>
     4.391

> <r_qp_QPlogS>
    -6.135

> <r_qp_CIQPlogS>
    -4.739

> <r_qp_QPlogHERG>
    -5.548

> <r_qp_QPPCaco>
  1939.626

> <r_qp_QPlogBB>
    -0.450

> <r_qp_QPPMDCK>
  1012.370

> <r_qp_QPlogKp>
    -1.902

> <r_qp_IP(eV)>
     8.147

> <r_qp_EA(eV)>
     0.524

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.750

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    81.309

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00311911938332821

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,24632082
                    3D
 Structure written by MMmdl.
 50 53  0  0  1  0            999 V2000
   -3.2900    1.7305   -0.4178 C   0  0  0  0  0  0
   -2.2452    0.8042   -0.3272 C   0  0  0  0  0  0
   -0.8908    1.1914   -0.1239 C   0  0  0  0  0  0
   -0.6003    2.5627   -0.0117 C   0  0  0  0  0  0
   -1.6375    3.4893   -0.0996 C   0  0  0  0  0  0
   -2.9523    3.0784   -0.2984 C   0  0  0  0  0  0
   -0.0894   -0.0072   -0.0819 C   0  0  0  0  0  0
   -0.9751   -1.0806   -0.2452 C   0  0  0  0  0  0
   -2.2452   -0.5669   -0.4072 N   0  0  0  0  0  0
   -0.6832   -2.4958   -0.3377 C   0  0  0  0  0  0
   -1.7186   -3.3086   -0.0445 N   0  0  0  0  0  0
    0.4314   -2.9054   -0.6633 O   0  0  0  0  0  0
   -1.6774   -4.7723   -0.0316 C   0  0  0  0  0  0
   -0.8115   -5.3915    1.0987 C   0  0  0  0  0  0
   -0.8306   -6.9323    1.1188 C   0  0  0  0  0  0
   -2.2593   -7.4990    1.1043 C   0  0  0  0  0  0
   -3.0609   -6.9577   -0.0904 C   0  0  0  0  0  0
   -3.0815   -5.4167   -0.1285 C   0  0  0  0  0  0
   -4.3145    1.4255   -0.5733 H   0  0  0  0  0  0
    0.4137    2.9009    0.1440 H   0  0  0  0  0  0
   -1.4176    4.5433   -0.0125 H   0  0  0  0  0  0
   -3.7312    3.8242   -0.3626 H   0  0  0  0  0  0
   -3.0448   -1.1628   -0.5654 H   0  0  0  0  0  0
   -2.5684   -2.8904    0.3043 H   0  0  0  0  0  0
   -1.1859   -5.0688   -0.9621 H   0  0  0  0  0  0
    0.2221   -5.0518    1.0197 H   0  0  0  0  0  0
   -1.1852   -5.0382    2.0611 H   0  0  0  0  0  0
   -0.2838   -7.3103    0.2535 H   0  0  0  0  0  0
   -0.2961   -7.2967    1.9968 H   0  0  0  0  0  0
   -2.2266   -8.5886    1.0670 H   0  0  0  0  0  0
   -2.7667   -7.2399    2.0349 H   0  0  0  0  0  0
   -2.6282   -7.3364   -1.0178 H   0  0  0  0  0  0
   -4.0813   -7.3410   -0.0552 H   0  0  0  0  0  0
   -3.6858   -5.0716    0.7121 H   0  0  0  0  0  0
   -3.5864   -5.0860   -1.0374 H   0  0  0  0  0  0
    0.3652    1.0164    3.2200 N   0  0  0  0  0  0
    1.4920    1.0741    2.5049 C   0  0  0  0  0  0
    2.2265    2.0597    2.5252 O   0  0  0  0  0  0
    1.8342   -0.1375    1.6180 C   0  0  0  0  0  0
    1.4205   -0.0293    0.1288 C   0  0  0  0  0  0
    1.8619   -1.4943    2.3042 C   0  0  0  0  0  0
    3.1576   -0.8053    1.9502 C   0  0  0  0  0  0
    0.0977    1.7931    3.8066 H   0  0  0  0  0  0
   -0.2279    0.2011    3.1703 H   0  0  0  0  0  0
    1.8734   -0.8453   -0.4333 H   0  0  0  0  0  0
    1.8725    0.8649   -0.3032 H   0  0  0  0  0  0
    1.5801   -1.5755    3.3551 H   0  0  0  0  0  0
    1.5683   -2.3780    1.7385 H   0  0  0  0  0  0
    3.7596   -1.2040    1.1331 H   0  0  0  0  0  0
    3.7794   -0.4063    2.7533 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  2  0  0  0
 37 39  1  0  0  0
 39 42  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 40 45  1  0  0  0
 40 46  1  0  0  0
 41 42  1  0  0  0
 41 47  1  0  0  0
 41 48  1  0  0  0
 42 49  1  0  0  0
 42 50  1  0  0  0
M  END
> <s_m_entry_id>
7113

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34150.624243008

> <r_psp_Prime_Solv_GB>
-5193.27985619359

> <r_psp_Prime_Coulomb>
-26494.6356015265

> <r_psp_Prime_vdW>
-4051.89324016862

> <r_psp_Prime_Covalent>
4412.4142829118

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.68585789945

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.291436144178

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.902764303007

> <r_psp_Prime_Bond_SGB>
50000.374792325

> <r_psp_Prime_Angle_Covalent>
2225.51390599366

> <r_psp_Prime_Angle_SGB>
-21674.0351228917

> <r_psp_Prime_Torsion_Covalent>
1718.99761261514

> <r_psp_Prime_NB14_LJ>
4240.33518215388

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25599.142831953

> <r_psp_Prime_NB14_SGB>
-15630.1832382526

> <r_psp_Prime_NBShort_LJ>
-7877.23043724512

> <r_psp_Prime_NBShort_Lipo>
-2176.68585789945

> <r_psp_Prime_NBShort_Elec>
-53112.8915259299

> <r_psp_Prime_NBShort_SGB>
18037.2497351244

> <r_psp_Prime_NBLong_LJ>
-414.997985077381

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.11309245043

> <r_psp_Prime_NBLong_SGB>
-1170.07786812353

> <r_psp_Prime_Self_SGB>
-34756.6081543752

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
37

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdQzMoQyg9TylbTkgyXSlbQ0gyXVtDSDJdMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
27.580223

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,24632082-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
732

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.89136985323212

> <r_i_glide_ligand_efficiency>
-0.355654794129285

> <r_i_glide_ligand_efficiency_sa>
-1.03994092559866

> <r_i_glide_ligand_efficiency_ln>
-2.10752110806909

> <r_i_glide_gscore>
-8.89136985323212

> <r_i_glide_evdw>
-40.490177154541

> <r_i_glide_ecoul>
-1.03410744667053

> <r_i_glide_energy>
-41.5242846012115

> <r_i_glide_einternal>
4.09534692764282

> <r_i_glide_emodel>
-61.2784010360272

> <i_i_glide_confnum>
166

> <i_i_glide_posenum>
254

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
24632082

> <s_rge_R1_s_m_title>
24632082

> <s_rge_R1_s_m_entry_id>
16521

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.297

> <s_rge_R1_s_m_smiles>
[*]CC1(C(=O)N)CC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
213

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
297

> <r_rge_R1_r_sd_MW>
99.1311

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
43.09

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.3112

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NC(=O)C1(C)CC1

> <i_rge_R1_i_sd_canvasUID>
242

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NC(=O)C1(C)CC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
abe5d6c1e2db8ff429db775b504686334c40b77243f36f46ee80f800

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-43.6963619847957

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.81569308725375

> <r_psp_MMGBSA_dG_Bind_Covalent>
0.276215498785859

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.19383106099724

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.1872034078806

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
25.6573143230171

> <r_psp_MMGBSA_dG_Bind_vdW>
-38.4331642503844

> <r_psp_Lig_Strain_Energy>
4.27661234060511

> <r_psp_Lig_Strain_Coulomb>
-1.56609183451008

> <r_psp_Lig_Strain_Covalent>
0.276416366897539

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0820295432179596

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.591559746140291

> <r_psp_Lig_Strain_vdW>
5.05675760529536

> <r_psp_Ligand_Energy>
-11.6768402894515

> <r_psp_Ligand_Coulomb>
-28.9040944962038

> <r_psp_Ligand_Covalent>
21.7315415916086

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.9740221540875

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.3853901540197

> <r_psp_Ligand_vdW>
9.85512492325097

> <r_psp_Complex_Energy>
-34150.624243008

> <r_psp_Complex_Coulomb>
-26494.6356015265

> <r_psp_Complex_Covalent>
4412.4142829118

> <r_psp_Complex_Hbond>
-550.291436144178

> <r_psp_Complex_Lipo>
-2176.68585789945

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5193.27985619359

> <r_psp_Complex_vdW>
-4051.89324016862

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-47.9729743253483

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.24960125278449

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.193831060997013

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.1051738646574

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
25.065754576879

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-43.4899218556843

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.74785447939183

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.62178171908774

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.3573472646972

> <r_i_glide_lipo>
-5.01525627814087

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.51777189036093

> <r_i_glide_erotb>
0.82128328999731

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
444

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
1

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   339.436

> <r_qp_dipole>
    10.738

> <r_qp_SASA>
   627.612

> <r_qp_FOSA>
   343.777

> <r_qp_FISA>
   125.087

> <r_qp_PISA>
   158.747

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1120.706

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.1028913

> <r_qp_ACxDN^.5/SA>
   0.0159334

> <r_qp_glob>
   0.8313847

> <r_qp_QPpolrz>
    37.002

> <r_qp_QPlogPC16>
    11.530

> <r_qp_QPlogPoct>
    21.882

> <r_qp_QPlogPw>
    15.388

> <r_qp_QPlogPo/w>
     2.373

> <r_qp_QPlogS>
    -3.526

> <r_qp_CIQPlogS>
    -3.536

> <r_qp_QPlogHERG>
    -3.643

> <r_qp_QPPCaco>
   343.341

> <r_qp_QPlogBB>
    -0.944

> <r_qp_QPPMDCK>
   308.073

> <r_qp_QPlogKp>
    -2.786

> <r_qp_IP(eV)>
     8.513

> <r_qp_EA(eV)>
     0.525

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.048

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    86.227

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
    34.418

> <r_qp_PSA>
    93.321

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.165803787360592

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,24757104
                    3D
 Structure written by MMmdl.
 43 46  0  0  1  0            999 V2000
   -3.3852    1.7182    0.3659 C   0  0  0  0  0  0
   -2.2405    0.9269    0.2171 C   0  0  0  0  0  0
   -2.3098   -0.4847    0.0440 C   0  0  0  0  0  0
   -3.5712   -1.1032    0.0184 C   0  0  0  0  0  0
   -4.7117   -0.3160    0.1662 C   0  0  0  0  0  0
   -4.6169    1.0630    0.3364 C   0  0  0  0  0  0
   -0.9545   -0.9413   -0.0678 C   0  0  0  0  0  0
   -0.0935    0.1547    0.0264 C   0  0  0  0  0  0
   -0.9021    1.2641    0.1924 N   0  0  0  0  0  0
    1.3506    0.2110   -0.0929 C   0  0  0  0  0  0
    1.9103    1.3766    0.2909 N   0  0  0  0  0  0
    2.0008   -0.7532   -0.4995 O   0  0  0  0  0  0
    3.3415    1.6861    0.2658 C   0  0  0  0  0  0
    3.9590    1.8273   -1.1515 C   0  0  0  0  0  0
    5.4563    2.1942   -1.1390 C   0  0  0  0  0  0
    5.7531    3.4127   -0.2498 C   0  0  0  0  0  0
    5.2264    3.2019    1.1789 C   0  0  0  0  0  0
    3.7239    2.8576    1.2022 C   0  0  0  0  0  0
   -3.3278    2.7887    0.4957 H   0  0  0  0  0  0
   -3.6582   -2.1716   -0.1146 H   0  0  0  0  0  0
   -5.6854   -0.7832    0.1473 H   0  0  0  0  0  0
   -5.5228    1.6410    0.4465 H   0  0  0  0  0  0
   -0.5170    2.1935    0.2728 H   0  0  0  0  0  0
    1.2989    2.1392    0.5411 H   0  0  0  0  0  0
    3.8420    0.8206    0.7077 H   0  0  0  0  0  0
    3.8253    0.9061   -1.7203 H   0  0  0  0  0  0
    3.4247    2.6104   -1.6918 H   0  0  0  0  0  0
    6.0322    1.3388   -0.7823 H   0  0  0  0  0  0
    5.7986    2.3856   -2.1568 H   0  0  0  0  0  0
    6.8271    3.6016   -0.2257 H   0  0  0  0  0  0
    5.2954    4.3037   -0.6825 H   0  0  0  0  0  0
    5.7881    2.3969    1.6554 H   0  0  0  0  0  0
    5.4113    4.0946    1.7779 H   0  0  0  0  0  0
    3.1720    3.7479    0.8963 H   0  0  0  0  0  0
    3.4213    2.6347    2.2266 H   0  0  0  0  0  0
   -1.1622   -2.6468   -2.5368 O   0  5  0  0  0  0
   -0.7075   -3.0387   -1.4119 C   0  0  0  0  0  0
   -0.2206   -4.2809   -1.0481 C   0  0  0  0  0  0
    0.1398   -4.1511    0.2976 C   0  0  0  0  0  0
   -0.0933   -2.9460    0.7675 N   0  0  0  0  0  0
   -0.6029   -2.2621   -0.2720 N   0  0  0  0  0  0
   -0.1349   -5.1616   -1.6672 H   0  0  0  0  0  0
    0.5621   -4.9277    0.9182 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 41  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 38 42  1  0  0  0
 39 40  2  0  0  0
 39 43  1  0  0  0
 40 41  1  0  0  0
M  CHG  1  36  -1
M  END
> <s_m_entry_id>
7521

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34099.0247061248

> <r_psp_Prime_Solv_GB>
-5028.21489649481

> <r_psp_Prime_Coulomb>
-26610.9463836103

> <r_psp_Prime_vdW>
-4062.60314703611

> <r_psp_Prime_Covalent>
4420.99465359554

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2171.90259510964

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.099803481914

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.160520401228

> <r_psp_Prime_Bond_SGB>
49982.4795231593

> <r_psp_Prime_Angle_Covalent>
2223.39314055729

> <r_psp_Prime_Angle_SGB>
-21660.528225738

> <r_psp_Prime_Torsion_Covalent>
1730.44099263703

> <r_psp_Prime_NB14_LJ>
4238.62586647322

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25562.6825497917

> <r_psp_Prime_NB14_SGB>
-15629.7960568955

> <r_psp_Prime_NBShort_LJ>
-7886.33067450656

> <r_psp_Prime_NBShort_Lipo>
-2171.90259510964

> <r_psp_Prime_NBShort_Elec>
-53098.049699473

> <r_psp_Prime_NBShort_SGB>
18085.20331889

> <r_psp_Prime_NBLong_LJ>
-414.898339002768

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
924.420766071023

> <r_psp_Prime_NBLong_SGB>
-1052.54214811536

> <r_psp_Prime_Self_SGB>
-34753.0313077952

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
445

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W09IXWMxW2NIXVtjSF1ubjEtYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.5128

> <r_epik_Ionization_Penalty_Charging>
  0.3163

> <r_epik_Ionization_Penalty_Neutral>
  0.1965

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.316253047632551

> <i_epik_Tot_Q>
-1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
38.188199

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,24757104-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1592

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.80662982941495

> <r_i_glide_ligand_efficiency>
-0.366942909558956

> <r_i_glide_ligand_efficiency_sa>
-1.05844650615624

> <r_i_glide_ligand_efficiency_ln>
-2.10783062808972

> <r_i_glide_gscore>
-8.80662982941495

> <r_i_glide_evdw>
-43.5170707702637

> <r_i_glide_ecoul>
-1.68886661529541

> <r_i_glide_energy>
-45.2059373855591

> <r_i_glide_einternal>
3.67341351509094

> <r_i_glide_emodel>
-68.0615232580335

> <i_i_glide_confnum>
23

> <i_i_glide_posenum>
64

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
24757104

> <s_rge_R1_s_m_title>
24757104

> <s_rge_R1_s_m_entry_id>
17309

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.677

> <s_rge_R1_s_m_smiles>
[*]n1nccc1O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
548

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
677

> <r_rge_R1_r_sd_MW>
84.0767

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
48.91

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.0778

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Oc1ccn[nH]1

> <i_rge_R1_i_sd_canvasUID>
618

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Oc1ccn[nH]1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
8b6396142bc0beed632ee76c0b56d87db2b18dd333fda40cecf85558

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
19.3164969177888

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-142.853670030509

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.96344341784334

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00219839873329875

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.2276408883131

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
228.989558632243

> <r_psp_MMGBSA_dG_Bind_vdW>
-50.5529958146512

> <r_psp_Lig_Strain_Energy>
4.36822356948812

> <r_psp_Lig_Strain_Coulomb>
-0.0490480645989635

> <r_psp_Lig_Strain_Covalent>
3.96364428595646

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0236995941383908

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.498654203737161

> <r_psp_Lig_Strain_vdW>
0.928581957729408

> <r_psp_Ligand_Energy>
-23.0901623087643

> <r_psp_Ligand_Coulomb>
-9.17689963676843

> <r_psp_Ligand_Covalent>
26.6246843562914

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.15032188385173

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-50.6526747644628

> <r_psp_Ligand_vdW>
11.2650496200273

> <r_psp_Complex_Energy>
-34099.0247061248

> <r_psp_Complex_Coulomb>
-26610.9463836103

> <r_psp_Complex_Covalent>
4420.99465359554

> <r_psp_Complex_Hbond>
-550.099803481914

> <r_psp_Complex_Lipo>
-2171.90259510964

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5028.21489649481

> <r_psp_Complex_vdW>
-4062.60314703611

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
14.9482733483528

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-142.804621965948

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00219839873307137

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.2513404824463

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
229.488212835981

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-51.4815777723852

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
0.804854038241198

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
1.2072810573618

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
4.62332408871335

> <r_i_glide_lipo>
-4.5594030079319

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.53387098251254

> <r_i_glide_erotb>
0.715827691836989

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
553

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   324.382

> <r_qp_dipole>
     6.671

> <r_qp_SASA>
   611.463

> <r_qp_FOSA>
   237.692

> <r_qp_FISA>
   108.497

> <r_qp_PISA>
   265.274

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1060.269

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0419780

> <r_qp_ACxDN^.5/SA>
   0.0099142

> <r_qp_glob>
   0.8223793

> <r_qp_QPpolrz>
    36.885

> <r_qp_QPlogPC16>
    11.346

> <r_qp_QPlogPoct>
    18.849

> <r_qp_QPlogPw>
    10.913

> <r_qp_QPlogPo/w>
     3.608

> <r_qp_QPlogS>
    -5.270

> <r_qp_CIQPlogS>
    -4.989

> <r_qp_QPlogHERG>
    -5.671

> <r_qp_QPPCaco>
   926.878

> <r_qp_QPlogBB>
    -0.687

> <r_qp_QPPMDCK>
   455.727

> <r_qp_QPlogKp>
    -2.297

> <r_qp_IP(eV)>
     8.628

> <r_qp_EA(eV)>
     0.696

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.508

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    86.169

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00880677227697619

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,24757104
                    3D
 Structure written by MMmdl.
 44 47  0  0  1  0            999 V2000
   -3.2074    1.7310   -0.2044 C   0  0  0  0  0  0
   -2.1626    0.8058   -0.1033 C   0  0  0  0  0  0
   -0.7950    1.1961   -0.0385 C   0  0  0  0  0  0
   -0.4908    2.5685   -0.0891 C   0  0  0  0  0  0
   -1.5283    3.4934   -0.1915 C   0  0  0  0  0  0
   -2.8563    3.0801   -0.2463 C   0  0  0  0  0  0
   -0.0074   -0.0068    0.0684 C   0  0  0  0  0  0
   -0.9011   -1.0868    0.0383 C   0  0  0  0  0  0
   -2.1774   -0.5674   -0.0425 N   0  0  0  0  0  0
   -0.6367   -2.5058    0.1792 C   0  0  0  0  0  0
   -1.6148   -3.3127   -0.2805 N   0  0  0  0  0  0
    0.4142   -2.9214    0.6691 O   0  0  0  0  0  0
   -1.6065   -4.7767   -0.2490 C   0  0  0  0  0  0
   -1.7097   -5.4045    1.1673 C   0  0  0  0  0  0
   -1.7607   -6.9455    1.1601 C   0  0  0  0  0  0
   -2.8299   -7.4902    0.1997 C   0  0  0  0  0  0
   -2.6269   -6.9460   -1.2231 C   0  0  0  0  0  0
   -2.5979   -5.4055   -1.2584 C   0  0  0  0  0  0
   -4.2420    1.4237   -0.2496 H   0  0  0  0  0  0
    0.5332    2.9097   -0.0520 H   0  0  0  0  0  0
   -1.2986    4.5483   -0.2293 H   0  0  0  0  0  0
   -3.6351    3.8246   -0.3250 H   0  0  0  0  0  0
   -2.9939   -1.1612   -0.0481 H   0  0  0  0  0  0
   -2.4677   -2.8864   -0.6107 H   0  0  0  0  0  0
   -0.6242   -5.0812   -0.6196 H   0  0  0  0  0  0
   -0.8746   -5.0816    1.7905 H   0  0  0  0  0  0
   -2.6201   -5.0419    1.6471 H   0  0  0  0  0  0
   -0.7840   -7.3367    0.8710 H   0  0  0  0  0  0
   -1.9462   -7.3144    2.1696 H   0  0  0  0  0  0
   -2.7991   -8.5805    0.1890 H   0  0  0  0  0  0
   -3.8223   -7.2153    0.5606 H   0  0  0  0  0  0
   -1.6911   -7.3341   -1.6286 H   0  0  0  0  0  0
   -3.4163   -7.3162   -1.8783 H   0  0  0  0  0  0
   -3.6043   -5.0497   -1.0317 H   0  0  0  0  0  0
   -2.3655   -5.0733   -2.2714 H   0  0  0  0  0  0
    1.8829    1.5771    2.0025 O   0  0  0  0  0  0
    2.2866    0.6821    1.0475 C   0  0  0  0  0  0
    1.4505   -0.0452    0.1754 C   0  0  0  0  0  0
    2.3253   -0.8124   -0.5772 C   0  0  0  0  0  0
    3.5734   -0.5010   -0.1199 N   0  0  0  0  0  0
    3.5587    0.4038    0.8608 N   0  0  0  0  0  0
    4.4328   -0.8996   -0.4698 H   0  0  0  0  0  0
    0.9255    1.6446    2.0158 H   0  0  0  0  0  0
    2.1778   -1.5311   -1.3700 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 41  2  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 39 44  1  0  0  0
 39 40  1  0  0  0
 40 42  1  0  0  0
 40 41  1  0  0  0
M  END
> <s_m_entry_id>
7180

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34127.6625466177

> <r_psp_Prime_Solv_GB>
-5185.83481208356

> <r_psp_Prime_Coulomb>
-26482.1676864315

> <r_psp_Prime_vdW>
-4059.7279660267

> <r_psp_Prime_Covalent>
4416.74459713326

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2170.13863726737

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.285507954269

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.263235773781

> <r_psp_Prime_Bond_SGB>
49983.1346378946

> <r_psp_Prime_Angle_Covalent>
2224.42378871524

> <r_psp_Prime_Angle_SGB>
-21655.3025596875

> <r_psp_Prime_Torsion_Covalent>
1724.05757264424

> <r_psp_Prime_NB14_LJ>
4236.12230704391

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25590.7431483375

> <r_psp_Prime_NB14_SGB>
-15634.4612077041

> <r_psp_Prime_NBShort_LJ>
-7881.2012238186

> <r_psp_Prime_NBShort_Lipo>
-2170.13863726737

> <r_psp_Prime_NBShort_Elec>
-53094.6901229588

> <r_psp_Prime_NBShort_SGB>
18035.4323364179

> <r_psp_Prime_NBLong_LJ>
-414.649049252011

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1021.77928818976

> <r_psp_Prime_NBLong_SGB>
-1162.83770554765

> <r_psp_Prime_Self_SGB>
-34751.8003134569

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
104

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKGMzW09IXSlbY0hdW25IXW4zKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.1416

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.1416

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
31.269045

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,24757104-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1590

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-7.95319621550773

> <r_i_glide_ligand_efficiency>
-0.331383175646156

> <r_i_glide_ligand_efficiency_sa>
-0.955874484352938

> <r_i_glide_ligand_efficiency_ln>
-1.90356480276497

> <r_i_glide_gscore>
-7.95319621550773

> <r_i_glide_evdw>
-43.1028099060059

> <r_i_glide_ecoul>
-1.28671765327454

> <r_i_glide_energy>
-44.3895275592804

> <r_i_glide_einternal>
2.02875280380249

> <r_i_glide_emodel>
-63.8629473578463

> <i_i_glide_confnum>
23

> <i_i_glide_posenum>
137

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
24757104

> <s_rge_R1_s_m_title>
24757104

> <s_rge_R1_s_m_entry_id>
17307

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.677

> <s_rge_R1_s_m_smiles>
[*]c1c(O)[nH]nc1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
548

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
677

> <r_rge_R1_r_sd_MW>
84.0767

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
48.91

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.0778

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Oc1ccn[nH]1

> <i_rge_R1_i_sd_canvasUID>
618

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Oc1ccn[nH]1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
a39e3879994ce0fbd32ad02ef646fac8b8f0ec7a3fb426c5a2ccab28

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-35.3195462232688

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.22766451696953

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.35326275417628

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.187902871087886

> <r_psp_MMGBSA_dG_Bind_Lipo>
-18.6629404505952

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
34.0033308411084

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.5976319798115

> <r_psp_Lig_Strain_Energy>
3.80002468352913

> <r_psp_Lig_Strain_Coulomb>
-1.47907674967826

> <r_psp_Lig_Strain_Covalent>
2.35346362228949

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0145378984864905

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.889921882708165

> <r_psp_Lig_Strain_vdW>
2.02117802972332

> <r_psp_Ligand_Energy>
2.90804033932096

> <r_psp_Ligand_Coulomb>
-17.0242079715789

> <r_psp_Ligand_Covalent>
23.9848085576714

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-0.951064479291712

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-13.2863625620765

> <r_psp_Ligand_vdW>
10.1848667945967

> <r_psp_Complex_Energy>
-34127.6625466177

> <r_psp_Complex_Coulomb>
-26482.1676864315

> <r_psp_Complex_Covalent>
4416.74459713326

> <r_psp_Complex_Hbond>
-550.285507954269

> <r_psp_Complex_Lipo>
-2170.13863726737

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5185.83481208356

> <r_psp_Complex_vdW>
-4059.7279660267

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-39.119570906747

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.74858776733163

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.187902871087658

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-18.6774783490769

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
33.113408958402

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.6188100095396

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.47164775930287

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.2074716389543

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.45358811959765

> <r_i_glide_lipo>
-4.21958681437141

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.09736976781005

> <r_i_glide_erotb>
0.711908509965199

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1905

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   324.382

> <r_qp_dipole>
     9.557

> <r_qp_SASA>
   606.258

> <r_qp_FOSA>
   237.610

> <r_qp_FISA>
   157.428

> <r_qp_PISA>
   211.219

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1044.471

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0874459

> <r_qp_ACxDN^.5/SA>
   0.0131957

> <r_qp_glob>
   0.8211807

> <r_qp_QPpolrz>
    35.737

> <r_qp_QPlogPC16>
    11.381

> <r_qp_QPlogPoct>
    20.942

> <r_qp_QPlogPw>
    12.822

> <r_qp_QPlogPo/w>
     2.705

> <r_qp_QPlogS>
    -4.836

> <r_qp_CIQPlogS>
    -4.697

> <r_qp_QPlogHERG>
    -5.433

> <r_qp_QPPCaco>
   318.425

> <r_qp_QPlogBB>
    -1.174

> <r_qp_QPPMDCK>
   143.602

> <r_qp_QPlogKp>
    -3.389

> <r_qp_IP(eV)>
     8.264

> <r_qp_EA(eV)>
     0.572

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.286

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    87.582

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    99.161

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00193471696287891

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,24757104
                    3D
 Structure written by MMmdl.
 44 47  0  0  1  0            999 V2000
   -3.2889   -1.6995   -0.1806 C   0  0  0  0  0  0
   -2.2360   -0.7826   -0.0857 C   0  0  0  0  0  0
   -0.8720   -1.1847   -0.0170 C   0  0  0  0  0  0
   -0.5801   -2.5604   -0.0511 C   0  0  0  0  0  0
   -1.6257   -3.4768   -0.1470 C   0  0  0  0  0  0
   -2.9497   -3.0520   -0.2096 C   0  0  0  0  0  0
   -0.0728    0.0122    0.0750 C   0  0  0  0  0  0
   -0.9576    1.0992    0.0454 C   0  0  0  0  0  0
   -2.2386    0.5912   -0.0334 N   0  0  0  0  0  0
   -0.6818    2.5156    0.1857 C   0  0  0  0  0  0
   -1.6425    3.3315   -0.2946 N   0  0  0  0  0  0
    0.3630    2.9220    0.6957 O   0  0  0  0  0  0
   -1.6173    4.7954   -0.2638 C   0  0  0  0  0  0
   -2.5835    5.4390   -1.2878 C   0  0  0  0  0  0
   -2.5882    6.9803   -1.2535 C   0  0  0  0  0  0
   -2.7974    7.5315    0.1662 C   0  0  0  0  0  0
   -1.7539    6.9653    1.1422 C   0  0  0  0  0  0
   -1.7361    5.4240    1.1506 C   0  0  0  0  0  0
   -4.3206   -1.3837   -0.2302 H   0  0  0  0  0  0
    0.4402   -2.9112   -0.0066 H   0  0  0  0  0  0
   -1.4057   -4.5341   -0.1739 H   0  0  0  0  0  0
   -3.7350   -3.7901   -0.2835 H   0  0  0  0  0  0
   -3.0495    1.1925   -0.0412 H   0  0  0  0  0  0
   -2.4942    2.9144   -0.6397 H   0  0  0  0  0  0
   -0.6248    5.0860   -0.6180 H   0  0  0  0  0  0
   -2.3414    5.1033   -2.2974 H   0  0  0  0  0  0
   -3.5987    5.0988   -1.0767 H   0  0  0  0  0  0
   -1.6422    7.3527   -1.6497 H   0  0  0  0  0  0
   -3.3646    7.3628   -1.9172 H   0  0  0  0  0  0
   -2.7425    8.6207    0.1544 H   0  0  0  0  0  0
   -3.8002    7.2797    0.5147 H   0  0  0  0  0  0
   -0.7650    7.3355    0.8677 H   0  0  0  0  0  0
   -1.9470    7.3384    2.1487 H   0  0  0  0  0  0
   -2.6634    5.0798    1.6109 H   0  0  0  0  0  0
   -0.9218    5.0831    1.7912 H   0  0  0  0  0  0
    4.8220    0.8800   -0.2507 O   0  0  0  0  0  0
    3.5890    0.3791    0.0682 C   0  0  0  0  0  0
    2.3573    0.8315   -0.4183 C   0  0  0  0  0  0
    1.3834    0.0411    0.1715 C   0  0  0  0  0  0
    2.1098   -0.8176    0.9551 N   0  0  0  0  0  0
    3.4317   -0.6243    0.9000 N   0  0  0  0  0  0
    1.7034   -1.5383    1.5339 H   0  0  0  0  0  0
    4.7415    1.6201   -0.8563 H   0  0  0  0  0  0
    2.1956    1.6407   -1.1150 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 41  2  0  0  0
 37 38  1  0  0  0
 38 44  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 40 42  1  0  0  0
 40 41  1  0  0  0
M  END
> <s_m_entry_id>
7248

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34160.1749713957

> <r_psp_Prime_Solv_GB>
-5190.68413129761

> <r_psp_Prime_Coulomb>
-26510.3076542057

> <r_psp_Prime_vdW>
-4062.89335091465

> <r_psp_Prime_Covalent>
4420.86708821374

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2170.27113410119

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.633255102738

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.367189426461

> <r_psp_Prime_Bond_SGB>
49987.1267141103

> <r_psp_Prime_Angle_Covalent>
2222.96615650243

> <r_psp_Prime_Angle_SGB>
-21666.2753595374

> <r_psp_Prime_Torsion_Covalent>
1730.53374228484

> <r_psp_Prime_NB14_LJ>
4236.11921011027

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25516.4199702193

> <r_psp_Prime_NB14_SGB>
-15616.0227264302

> <r_psp_Prime_NBShort_LJ>
-7884.07744043273

> <r_psp_Prime_NBShort_Lipo>
-2170.27113410119

> <r_psp_Prime_NBShort_Elec>
-53045.9525723914

> <r_psp_Prime_NBShort_SGB>
18022.1410469423

> <r_psp_Prime_NBLong_LJ>
-414.935120592195

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.22494796647

> <r_psp_Prime_NBLong_SGB>
-1165.5699925317

> <r_psp_Prime_Self_SGB>
-34752.0838138508

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
172

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKFtuSF1uMylbY0hdYzNbT0hdKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.1317

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.1317

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
31.11375

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,24757104-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1591

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-9.07412298014141

> <r_i_glide_ligand_efficiency>
-0.378088457505892

> <r_i_glide_ligand_efficiency_sa>
-1.0905958295968

> <r_i_glide_ligand_efficiency_ln>
-2.17185401351943

> <r_i_glide_gscore>
-9.07412298014141

> <r_i_glide_evdw>
-44.3394660949707

> <r_i_glide_ecoul>
-3.49815917015076

> <r_i_glide_energy>
-47.8376252651215

> <r_i_glide_einternal>
4.31906843185425

> <r_i_glide_emodel>
-70.0851757331101

> <i_i_glide_confnum>
15

> <i_i_glide_posenum>
151

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
24757104

> <s_rge_R1_s_m_title>
24757104

> <s_rge_R1_s_m_entry_id>
17308

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.677

> <s_rge_R1_s_m_smiles>
[*]c1cc([nH]n1)O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
548

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
677

> <r_rge_R1_r_sd_MW>
84.0767

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
48.91

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.0778

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Oc1ccn[nH]1

> <i_rge_R1_i_sd_canvasUID>
618

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Oc1ccn[nH]1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
736a62747322c0a90ca55348ca2e3e51a58f47db2e4c055c0af0335e

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-45.3698749557807

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-12.0026205620161

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.05586801981281

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.535650019557238

> <r_psp_MMGBSA_dG_Bind_Lipo>
-18.8094529419591

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
30.5452068649683

> <r_psp_MMGBSA_dG_Bind_vdW>
-49.6232263169404

> <r_psp_Lig_Strain_Energy>
4.64691063272761

> <r_psp_Lig_Strain_Coulomb>
-1.00918179068224

> <r_psp_Lig_Strain_Covalent>
5.05606888792727

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.00396534377734858

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.0560466662955719

> <r_psp_Lig_Strain_vdW>
0.540011525409609

> <r_psp_Ligand_Energy>
-19.5540557061351

> <r_psp_Ligand_Coulomb>
-39.3892197006882

> <r_psp_Ligand_Covalent>
25.4046943725157

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-0.937048821747111

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-14.677557799992

> <r_psp_Ligand_vdW>
10.0450762437766

> <r_psp_Complex_Energy>
-34160.1749713957

> <r_psp_Complex_Coulomb>
-26510.3076542057

> <r_psp_Complex_Covalent>
4420.86708821374

> <r_psp_Complex_Hbond>
-550.633255102738

> <r_psp_Complex_Lipo>
-2170.27113410119

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.68413129761

> <r_psp_Complex_vdW>
-4062.89335091465

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.0167855884574

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-10.9934387713765

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.535650019557011

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-18.8134182857311

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
30.4891601986747

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.1632378423542

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.89041145649086

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.83561718473629

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.8590929648224

> <r_i_glide_lipo>
-4.619400123261

> <r_i_glide_hbond>
-0.317810290596151

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.10712389597831

> <r_i_glide_erotb>
0.711908509965199

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
247

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   324.382

> <r_qp_dipole>
    11.510

> <r_qp_SASA>
   617.914

> <r_qp_FOSA>
   239.731

> <r_qp_FISA>
   158.989

> <r_qp_PISA>
   219.194

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1054.719

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.1256177

> <r_qp_ACxDN^.5/SA>
   0.0113284

> <r_qp_glob>
   0.8109516

> <r_qp_QPpolrz>
    36.223

> <r_qp_QPlogPC16>
    11.539

> <r_qp_QPlogPoct>
    21.350

> <r_qp_QPlogPw>
    12.423

> <r_qp_QPlogPo/w>
     2.931

> <r_qp_QPlogS>
    -5.132

> <r_qp_CIQPlogS>
    -4.853

> <r_qp_QPlogHERG>
    -5.636

> <r_qp_QPPCaco>
   307.755

> <r_qp_QPlogBB>
    -1.229

> <r_qp_QPPMDCK>
   138.408

> <r_qp_QPlogKp>
    -3.389

> <r_qp_IP(eV)>
     8.524

> <r_qp_EA(eV)>
     0.801

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.368

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    88.640

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    99.550

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.000977030929141422

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,25606960
                    3D
 Structure written by MMmdl.
 43 46  0  0  1  0            999 V2000
   -3.2896    1.7126   -0.2788 C   0  0  0  0  0  0
   -2.2380    0.7969   -0.1615 C   0  0  0  0  0  0
   -0.8760    1.2006   -0.0650 C   0  0  0  0  0  0
   -0.5844    2.5760   -0.0968 C   0  0  0  0  0  0
   -1.6288    3.4914   -0.2142 C   0  0  0  0  0  0
   -2.9510    3.0654   -0.3024 C   0  0  0  0  0  0
   -0.0806    0.0047    0.0456 C   0  0  0  0  0  0
   -0.9610   -1.0837   -0.0043 C   0  0  0  0  0  0
   -2.2407   -0.5771   -0.1092 N   0  0  0  0  0  0
   -0.6782   -2.4997    0.1343 C   0  0  0  0  0  0
   -1.6541   -3.3215   -0.3037 N   0  0  0  0  0  0
    0.3868   -2.9002    0.6066 O   0  0  0  0  0  0
   -1.6250   -4.7852   -0.2628 C   0  0  0  0  0  0
   -1.6839   -5.4045    1.1595 C   0  0  0  0  0  0
   -1.6999   -6.9460    1.1616 C   0  0  0  0  0  0
   -2.7813   -7.5203    0.2326 C   0  0  0  0  0  0
   -2.6322   -6.9777   -1.1976 C   0  0  0  0  0  0
   -2.6327   -5.4368   -1.2407 C   0  0  0  0  0  0
   -4.3200    1.3958   -0.3490 H   0  0  0  0  0  0
    0.4346    2.9273   -0.0324 H   0  0  0  0  0  0
   -1.4089    4.5488   -0.2373 H   0  0  0  0  0  0
   -3.7352    3.8028   -0.3923 H   0  0  0  0  0  0
   -3.0508   -1.1788   -0.1353 H   0  0  0  0  0  0
   -2.5181   -2.9091   -0.6225 H   0  0  0  0  0  0
   -0.6474   -5.0767   -0.6560 H   0  0  0  0  0  0
   -0.8436   -5.0592    1.7631 H   0  0  0  0  0  0
   -2.5913   -5.0583    1.6566 H   0  0  0  0  0  0
   -0.7223   -7.3162    0.8489 H   0  0  0  0  0  0
   -1.8513   -7.3130    2.1773 H   0  0  0  0  0  0
   -2.7242   -8.6094    0.2245 H   0  0  0  0  0  0
   -3.7699   -7.2689    0.6197 H   0  0  0  0  0  0
   -1.7031   -7.3512   -1.6308 H   0  0  0  0  0  0
   -3.4350   -7.3658   -1.8256 H   0  0  0  0  0  0
   -3.6384   -5.0975   -0.9870 H   0  0  0  0  0  0
   -2.4357   -5.1056   -2.2614 H   0  0  0  0  0  0
    1.8992    2.3442    2.8876 N   0  0  0  0  0  0
    2.0855    1.5754    2.0434 C   0  0  0  0  0  0
    2.3177    0.6100    0.9813 C   0  0  0  0  0  0
    1.3723   -0.0275    0.1804 C   0  0  0  0  0  0
    2.0540   -0.8417   -0.6610 O   0  0  0  0  0  0
    3.3500   -0.6556   -0.3162 C   0  0  0  0  0  0
    3.5338    0.2033    0.6567 N   0  0  0  0  0  0
    4.0800   -1.2251   -0.8720 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  3  0  0  0
 37 38  1  0  0  0
 38 42  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 40 41  1  0  0  0
 41 42  2  0  0  0
 41 43  1  0  0  0
M  END
> <s_m_entry_id>
7182

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34120.5315593612

> <r_psp_Prime_Solv_GB>
-5197.22884548652

> <r_psp_Prime_Coulomb>
-26458.2940611202

> <r_psp_Prime_vdW>
-4066.44512794413

> <r_psp_Prime_Covalent>
4419.80644736121

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2172.01978546262

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.097652721335

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.886495984895

> <r_psp_Prime_Bond_SGB>
49972.4219858735

> <r_psp_Prime_Angle_Covalent>
2224.15878572157

> <r_psp_Prime_Angle_SGB>
-21653.7833369887

> <r_psp_Prime_Torsion_Covalent>
1727.76116565474

> <r_psp_Prime_NB14_LJ>
4236.17238436157

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25565.4924556089

> <r_psp_Prime_NB14_SGB>
-15625.3082402438

> <r_psp_Prime_NBShort_LJ>
-7887.39074274015

> <r_psp_Prime_NBShort_Lipo>
-2172.01978546262

> <r_psp_Prime_NBShort_Elec>
-53045.2727025007

> <r_psp_Prime_NBShort_SGB>
18019.4372748758

> <r_psp_Prime_NBLong_LJ>
-415.226769565551

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1021.48618577163

> <r_psp_Prime_NBLong_SGB>
-1168.73229916529

> <r_psp_Prime_Self_SGB>
-34741.264229838

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
106

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKGMzQyNOKW9bY0hdbjMpYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.057044

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,25606960-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
746

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.36574738220458

> <r_i_glide_ligand_efficiency>
-0.334629895288183

> <r_i_glide_ligand_efficiency_sa>
-0.97846374850911

> <r_i_glide_ligand_efficiency_ln>
-1.98293283080118

> <r_i_glide_gscore>
-8.36574738220458

> <r_i_glide_evdw>
-47.7928810119629

> <r_i_glide_ecoul>
0.318547278642654

> <r_i_glide_energy>
-47.4743337333202

> <r_i_glide_einternal>
0.763960063457489

> <r_i_glide_emodel>
-70.9176023141211

> <i_i_glide_confnum>
37

> <i_i_glide_posenum>
18

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
25606960

> <s_rge_R1_s_m_title>
25606960

> <s_rge_R1_s_m_entry_id>
16530

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.301

> <s_rge_R1_s_m_smiles>
[*]c1c(C#N)nco1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
217

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
301

> <r_rge_R1_r_sd_MW>
94.0715

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
3

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
49.82

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.1476

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
N#Cc1cocn1

> <i_rge_R1_i_sd_canvasUID>
246

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
N#Cc1cocn1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
206b7e4ecd6d5d5d191228b78e51aa10542f91ff03b94a4fd5c14f87

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-43.8092676910601

> <r_psp_MMGBSA_dG_Bind_Coulomb>
4.84145007221014

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.0255143666991

> <r_psp_MMGBSA_dG_Bind_Hbond>
-4.76381538874193e-005

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.3970464484296

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
21.2197363504274

> <r_psp_MMGBSA_dG_Bind_vdW>
-52.4988743937238

> <r_psp_Lig_Strain_Energy>
4.47369948691551

> <r_psp_Lig_Strain_Coulomb>
-1.42513810889781

> <r_psp_Lig_Strain_Covalent>
3.02571523481295

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.00733246081943006

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
1.13863424070523

> <r_psp_Lig_Strain_vdW>
1.74182058111454

> <r_psp_Ligand_Energy>
18.5287490636968

> <r_psp_Ligand_Coulomb>
-4.21969724942202

> <r_psp_Ligand_Covalent>
26.3744071731045

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.09810667671553

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.8968014743564

> <r_psp_Ligand_vdW>
9.36894729108627

> <r_psp_Complex_Energy>
-34120.5315593612

> <r_psp_Complex_Coulomb>
-26458.2940611202

> <r_psp_Complex_Covalent>
4419.80644736121

> <r_psp_Complex_Hbond>
-550.097652721335

> <r_psp_Complex_Lipo>
-2172.01978546262

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5197.22884548652

> <r_psp_Complex_vdW>
-4066.44512794413

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.2829671779255

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
6.26658818106807

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-4.76381536600456e-005

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.3897139876049

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
20.0811021097234

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-54.2406949748429

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.7523707076424

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.62855606146361

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.3841093005928

> <r_i_glide_lipo>
-3.93707333149405

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.76154946204509

> <r_i_glide_erotb>
0.674737370136306

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1289

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   334.377

> <r_qp_dipole>
    11.858

> <r_qp_SASA>
   615.621

> <r_qp_FOSA>
   239.914

> <r_qp_FISA>
   137.636

> <r_qp_PISA>
   238.071

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1072.475

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     6.000

> <r_qp_dip^2/V>
   0.1311189

> <r_qp_ACxDN^.5/SA>
   0.0137833

> <r_qp_glob>
   0.8230816

> <r_qp_QPpolrz>
    37.114

> <r_qp_QPlogPC16>
    11.253

> <r_qp_QPlogPoct>
    20.153

> <r_qp_QPlogPw>
    11.934

> <r_qp_QPlogPo/w>
     2.708

> <r_qp_QPlogS>
    -5.828

> <r_qp_CIQPlogS>
    -5.412

> <r_qp_QPlogHERG>
    -5.530

> <r_qp_QPPCaco>
   490.562

> <r_qp_QPlogBB>
    -0.972

> <r_qp_QPPMDCK>
   229.101

> <r_qp_QPlogKp>
    -2.929

> <r_qp_IP(eV)>
     8.699

> <r_qp_EA(eV)>
     1.005

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.227

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    90.958

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    95.778

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000584766464680895

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,25685652
                    3D
 Structure written by MMmdl.
 57 59  0  0  1  0            999 V2000
   -1.9846    4.4061    1.7180 C   0  0  0  0  0  0
   -1.5503    3.4529    0.7901 C   0  0  0  0  0  0
   -0.9301    2.2315    1.1754 C   0  0  0  0  0  0
   -0.7595    1.9774    2.5482 C   0  0  0  0  0  0
   -1.1888    2.9239    3.4768 C   0  0  0  0  0  0
   -1.7868    4.1119    3.0668 C   0  0  0  0  0  0
   -0.6071    1.4986   -0.0258 C   0  0  0  0  0  0
   -1.0439    2.2907   -1.0991 C   0  0  0  0  0  0
   -1.6092    3.4378   -0.5815 N   0  0  0  0  0  0
   -1.0281    1.9972   -2.5192 C   0  0  0  0  0  0
   -1.1375    3.0738   -3.3243 N   0  0  0  0  0  0
   -0.9178    0.8450   -2.9396 O   0  0  0  0  0  0
   -1.1050    3.0545   -4.7884 C   0  0  0  0  0  0
   -1.7239    4.3241   -5.4225 C   0  0  0  0  0  0
   -1.6708    4.3381   -6.9631 C   0  0  0  0  0  0
   -0.2577    4.0572   -7.4988 C   0  0  0  0  0  0
    0.2935    2.7332   -6.9455 C   0  0  0  0  0  0
    0.2724    2.6884   -5.4049 C   0  0  0  0  0  0
   -2.4543    5.3298    1.4135 H   0  0  0  0  0  0
   -0.3004    1.0612    2.8883 H   0  0  0  0  0  0
   -1.0569    2.7324    4.5318 H   0  0  0  0  0  0
   -2.1083    4.8227    3.8142 H   0  0  0  0  0  0
   -2.0115    4.1481   -1.1756 H   0  0  0  0  0  0
   -1.1402    3.9889   -2.8991 H   0  0  0  0  0  0
   -1.7779    2.2501   -5.0970 H   0  0  0  0  0  0
   -2.7586    4.4423   -5.0972 H   0  0  0  0  0  0
   -1.1783    5.1984   -5.0639 H   0  0  0  0  0  0
   -2.3613    3.5898   -7.3554 H   0  0  0  0  0  0
   -2.0242    5.3000   -7.3366 H   0  0  0  0  0  0
   -0.2718    4.0279   -8.5891 H   0  0  0  0  0  0
    0.4088    4.8763   -7.2238 H   0  0  0  0  0  0
   -0.2979    1.9042   -7.3375 H   0  0  0  0  0  0
    1.3106    2.5752   -7.3061 H   0  0  0  0  0  0
    1.0193    3.3946   -5.0386 H   0  0  0  0  0  0
    0.5882    1.6975   -5.0757 H   0  0  0  0  0  0
    0.0719    0.1277   -0.0455 C   0  0  0  0  0  0
    1.6388    0.1208   -0.1241 C   0  0  0  0  0  0
    2.2126    0.9810    1.0405 C   0  0  0  0  0  0
    2.1041    0.7617   -1.4617 C   0  0  0  0  0  0
    2.1357   -1.3754    0.0040 C   0  0  1  0  0  0
    1.6280   -2.3695   -1.0687 C   0  0  0  0  0  0
    3.6737   -1.4873    0.0411 N   0  3  0  0  0  0
    1.8719   -1.7624    0.9899 H   0  0  0  0  0  0
   -0.2415   -0.4323    0.8371 H   0  0  0  0  0  0
   -0.3347   -0.4491   -0.8734 H   0  0  0  0  0  0
    3.3012    1.0335    1.0235 H   0  0  0  0  0  0
    1.9230    0.5809    2.0128 H   0  0  0  0  0  0
    1.8675    2.0143    0.9960 H   0  0  0  0  0  0
    3.1886    0.7491   -1.5707 H   0  0  0  0  0  0
    1.8013    1.8066   -1.5344 H   0  0  0  0  0  0
    1.6859    0.2474   -2.3270 H   0  0  0  0  0  0
    0.5432   -2.4661   -1.0473 H   0  0  0  0  0  0
    2.0182   -3.3764   -0.9086 H   0  0  0  0  0  0
    1.9086   -2.0684   -2.0788 H   0  0  0  0  0  0
    4.0648   -1.1716   -0.8349 H   0  0  0  0  0  0
    3.9502   -2.4464    0.1954 H   0  0  0  0  0  0
    4.0444   -0.9165    0.7874 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 38 46  1  0  0  0
 38 47  1  0  0  0
 38 48  1  0  0  0
 39 49  1  0  0  0
 39 50  1  0  0  0
 39 51  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 41 52  1  0  0  0
 41 53  1  0  0  0
 41 54  1  0  0  0
 42 55  1  0  0  0
 42 56  1  0  0  0
 42 57  1  0  0  0
M  CHG  1  42   1
M  END
> <s_m_entry_id>
7506

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34113.8371715933

> <r_psp_Prime_Solv_GB>
-5280.28565688139

> <r_psp_Prime_Coulomb>
-26405.7192343328

> <r_psp_Prime_vdW>
-4029.65622486299

> <r_psp_Prime_Covalent>
4430.34071964871

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2181.72409899347

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.540142183794

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
469.620982507362

> <r_psp_Prime_Bond_SGB>
49970.4393168952

> <r_psp_Prime_Angle_Covalent>
2233.97624261763

> <r_psp_Prime_Angle_SGB>
-21658.5619972515

> <r_psp_Prime_Torsion_Covalent>
1726.74349452371

> <r_psp_Prime_NB14_LJ>
4246.99493895524

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25578.9247891572

> <r_psp_Prime_NB14_SGB>
-15621.9006893249

> <r_psp_Prime_NBShort_LJ>
-7861.51578195361

> <r_psp_Prime_NBShort_Lipo>
-2181.72409899347

> <r_psp_Prime_NBShort_Elec>
-53070.2772405354

> <r_psp_Prime_NBShort_SGB>
18010.0700502297

> <r_psp_Prime_NBLong_LJ>
-415.135381864619

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1085.63321704541

> <r_psp_Prime_NBLong_SGB>
-1241.3936236415

> <r_psp_Prime_Self_SGB>
-34738.9387137884

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
430

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdQyhbQ0gzXSkoW0NIM10pW0NAQEhdKFtDSDNdKVtOSDJdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0003

> <r_epik_Ionization_Penalty_Charging>
  0.0003

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.000321337647931643

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
41.617917

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,25685652-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1976

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.4338208444513

> <r_i_glide_ligand_efficiency>
-0.337352833778052

> <r_i_glide_ligand_efficiency_sa>
-0.986425668945006

> <r_i_glide_ligand_efficiency_ln>
-1.9990682813507

> <r_i_glide_gscore>
-8.4338208444513

> <r_i_glide_evdw>
-32.7425193786621

> <r_i_glide_ecoul>
-2.27789235115051

> <r_i_glide_energy>
-35.0204117298126

> <r_i_glide_einternal>
1.3202817440033

> <r_i_glide_emodel>
-49.470255940384

> <i_i_glide_confnum>
76

> <i_i_glide_posenum>
181

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
25685652

> <s_rge_R1_s_m_title>
25685652

> <s_rge_R1_s_m_entry_id>
17622

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.840

> <s_rge_R1_s_m_smiles>
[*]CC(C)(C)C(C)N

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
694

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
840

> <r_rge_R1_r_sd_MW>
101.19

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.02

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.1954

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(C)(C)C(C)N

> <i_rge_R1_i_sd_canvasUID>
781

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(C)(C)C(C)N

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
fcc3ee7064b9da8e9bdf836e64e64ef73897f759a6ab76374c0cca13

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-32.1268626848032

> <r_psp_MMGBSA_dG_Bind_Coulomb>
61.9112407867578

> <r_psp_MMGBSA_dG_Bind_Covalent>
13.4656582573689

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.442537100613322

> <r_psp_MMGBSA_dG_Bind_Lipo>
-29.0401320883034

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-55.5372515770005

> <r_psp_MMGBSA_dG_Bind_vdW>
-22.4838409629333

> <r_psp_Lig_Strain_Energy>
21.9238084782714

> <r_psp_Lig_Strain_Coulomb>
0.538825384855762

> <r_psp_Lig_Strain_Covalent>
13.4658591254824

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0953189844228626

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.710707237994498

> <r_psp_Lig_Strain_vdW>
8.72515019035056

> <r_psp_Ligand_Energy>
13.5407318253368

> <r_psp_Ligand_Coulomb>
-8.71466117653762

> <r_psp_Ligand_Covalent>
26.4685355699293

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.15933456768771

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-18.1966249418044

> <r_psp_Ligand_vdW>
16.1428169414373

> <r_psp_Complex_Energy>
-34113.8371715933

> <r_psp_Complex_Coulomb>
-26405.7192343328

> <r_psp_Complex_Covalent>
4430.34071964871

> <r_psp_Complex_Hbond>
-550.540142183794

> <r_psp_Complex_Lipo>
-2181.72409899347

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5280.28565688139

> <r_psp_Complex_vdW>
-4029.65622486299

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-54.0506711630223

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
61.3724154018601

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.442537100613094

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-28.9448131038757

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-54.8265443390046

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-31.2089911532885

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.28507450739213

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.92761176108819

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-7.6150292206827

> <r_i_glide_lipo>
-5.05887233503265

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.20442664260206

> <r_i_glide_erotb>
0.808287954789098

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1183

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   341.495

> <r_qp_dipole>
     5.408

> <r_qp_SASA>
   648.514

> <r_qp_FOSA>
   397.988

> <r_qp_FISA>
    90.743

> <r_qp_PISA>
   159.783

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1176.663

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0248580

> <r_qp_ACxDN^.5/SA>
   0.0107939

> <r_qp_glob>
   0.8311519

> <r_qp_QPpolrz>
    38.609

> <r_qp_QPlogPC16>
    11.822

> <r_qp_QPlogPoct>
    20.380

> <r_qp_QPlogPw>
    10.966

> <r_qp_QPlogPo/w>
     3.578

> <r_qp_QPlogS>
    -3.950

> <r_qp_CIQPlogS>
    -3.843

> <r_qp_QPlogHERG>
    -5.752

> <r_qp_QPPCaco>
   340.631

> <r_qp_QPlogBB>
    -0.275

> <r_qp_QPPMDCK>
   170.877

> <r_qp_QPlogKp>
    -4.116

> <r_qp_IP(eV)>
     8.373

> <r_qp_EA(eV)>
     0.401

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.572

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    93.221

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    70.195

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00293505972032444

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,25685652
                    3D
 Structure written by MMmdl.
 56 58  0  0  1  0            999 V2000
   -3.4878    1.7205    0.3317 C   0  0  0  0  0  0
   -2.3902    0.8600    0.2184 C   0  0  0  0  0  0
   -1.0458    1.3267    0.1010 C   0  0  0  0  0  0
   -0.8380    2.7220    0.1071 C   0  0  0  0  0  0
   -1.9285    3.5813    0.2235 C   0  0  0  0  0  0
   -3.2238    3.0885    0.3320 C   0  0  0  0  0  0
   -0.2024    0.1498   -0.0044 C   0  0  0  0  0  0
   -1.0410   -0.9679    0.0779 C   0  0  0  0  0  0
   -2.3369   -0.5125    0.1913 N   0  0  0  0  0  0
   -0.6908   -2.3764    0.0022 C   0  0  0  0  0  0
   -1.6845   -3.2338    0.3143 N   0  0  0  0  0  0
    0.4452   -2.7404   -0.3072 O   0  0  0  0  0  0
   -1.5902   -4.6954    0.3064 C   0  0  0  0  0  0
   -2.6884   -5.3764    1.1589 C   0  0  0  0  0  0
   -2.6193   -6.9163    1.1446 C   0  0  0  0  0  0
   -2.5618   -7.4842   -0.2827 C   0  0  0  0  0  0
   -1.3945   -6.8767   -1.0772 C   0  0  0  0  0  0
   -1.4387   -5.3358   -1.0996 C   0  0  0  0  0  0
   -4.4988    1.3502    0.4174 H   0  0  0  0  0  0
    0.1471    3.1505    0.0301 H   0  0  0  0  0  0
   -1.7658    4.6493    0.2300 H   0  0  0  0  0  0
   -4.0455    3.7842    0.4194 H   0  0  0  0  0  0
   -3.1208   -1.1461    0.2460 H   0  0  0  0  0  0
   -2.6018   -2.8549    0.4952 H   0  0  0  0  0  0
   -0.6614   -4.9398    0.8286 H   0  0  0  0  0  0
   -2.6368   -5.0244    2.1904 H   0  0  0  0  0  0
   -3.6665   -5.0838    0.7729 H   0  0  0  0  0  0
   -1.7380   -7.2428    1.6989 H   0  0  0  0  0  0
   -3.4786   -7.3302    1.6739 H   0  0  0  0  0  0
   -2.4619   -8.5697   -0.2465 H   0  0  0  0  0  0
   -3.5020   -7.2808   -0.7978 H   0  0  0  0  0  0
   -0.4507   -7.2033   -0.6375 H   0  0  0  0  0  0
   -1.4002   -7.2614   -2.0979 H   0  0  0  0  0  0
   -2.2864   -5.0335   -1.7163 H   0  0  0  0  0  0
   -0.5406   -4.9638   -1.5940 H   0  0  0  0  0  0
    4.1783   -0.3756   -0.1961 C   0  0  0  0  0  0
    3.4816    0.8429   -0.8556 C   0  0  0  0  0  0
    4.4677    2.0380   -0.8538 C   0  0  0  0  0  0
    3.1850    0.4925   -2.3378 C   0  0  0  0  0  0
    2.1450    1.2244   -0.1209 C   0  0  2  0  0  0
    2.3376    1.7301    1.3293 C   0  0  0  0  0  0
    1.1685    0.1391   -0.1590 N   0  0  0  0  0  0
    1.7227    2.0384   -0.7072 H   0  0  0  0  0  0
    5.0882   -0.6514   -0.7310 H   0  0  0  0  0  0
    3.5350   -1.2565   -0.1875 H   0  0  0  0  0  0
    4.4669   -0.1726    0.8353 H   0  0  0  0  0  0
    4.8346    2.2655    0.1473 H   0  0  0  0  0  0
    4.0016    2.9426   -1.2471 H   0  0  0  0  0  0
    5.3470    1.8346   -1.4668 H   0  0  0  0  0  0
    4.0994    0.2811   -2.8939 H   0  0  0  0  0  0
    2.6778    1.3121   -2.8489 H   0  0  0  0  0  0
    2.5491   -0.3890   -2.4300 H   0  0  0  0  0  0
    2.9455    2.6331    1.3684 H   0  0  0  0  0  0
    2.8081    0.9792    1.9634 H   0  0  0  0  0  0
    1.3848    1.9826    1.7947 H   0  0  0  0  0  0
    1.6325   -0.7585   -0.1801 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 46  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 38 47  1  0  0  0
 38 48  1  0  0  0
 38 49  1  0  0  0
 39 50  1  0  0  0
 39 51  1  0  0  0
 39 52  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 41 53  1  0  0  0
 41 54  1  0  0  0
 41 55  1  0  0  0
 42 56  1  0  0  0
M  END
> <s_m_entry_id>
8009

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34124.7606139957

> <r_psp_Prime_Solv_GB>
-5185.4531164769

> <r_psp_Prime_Coulomb>
-26481.0762625529

> <r_psp_Prime_vdW>
-4055.11902554975

> <r_psp_Prime_Covalent>
4422.99057107024

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.68431091589

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.165935582869

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.709647634822

> <r_psp_Prime_Bond_SGB>
49973.0112134737

> <r_psp_Prime_Angle_Covalent>
2223.72179648435

> <r_psp_Prime_Angle_SGB>
-21656.7177117762

> <r_psp_Prime_Torsion_Covalent>
1731.55912695107

> <r_psp_Prime_NB14_LJ>
4243.46455059565

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25557.3734449121

> <r_psp_Prime_NB14_SGB>
-15620.5592856657

> <r_psp_Prime_NBShort_LJ>
-7883.7243692676

> <r_psp_Prime_NBShort_Lipo>
-2179.68431091589

> <r_psp_Prime_NBShort_Elec>
-53055.8912415195

> <r_psp_Prime_NBShort_SGB>
18022.6046797742

> <r_psp_Prime_NBLong_LJ>
-414.859206877806

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.44153405449

> <r_psp_Prime_NBLong_SGB>
-1161.8669333226

> <r_psp_Prime_Self_SGB>
-34741.9250789602

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
933

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtOSF1bQ0BASF0oW0NIM10pQyhbQ0gzXSkoW0NIM10pW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
39.95369

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,25685652-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1979

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.42877660912312

> <r_i_glide_ligand_efficiency>
-0.337151064364925

> <r_i_glide_ligand_efficiency_sa>
-0.985835691602627

> <r_i_glide_ligand_efficiency_ln>
-1.99787264641439

> <r_i_glide_gscore>
-8.42877660912312

> <r_i_glide_evdw>
-39.6192932128906

> <r_i_glide_ecoul>
-0.972009241580963

> <r_i_glide_energy>
-40.5913024544716

> <r_i_glide_einternal>
6.09881830215454

> <r_i_glide_emodel>
-56.8410819731129

> <i_i_glide_confnum>
124

> <i_i_glide_posenum>
373

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
25685652

> <s_rge_R1_s_m_title>
25685652

> <s_rge_R1_s_m_entry_id>
17624

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.840

> <s_rge_R1_s_m_smiles>
[*]NC(C)C(C)(C)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
694

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
840

> <r_rge_R1_r_sd_MW>
101.19

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.02

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.1954

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(C)(C)C(C)N

> <i_rge_R1_i_sd_canvasUID>
781

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(C)(C)C(C)N

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
3409c2f41f5c5055569d2ead559053dc78d81372854539e6329b8ac5

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-45.155238721607

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.59446399635272

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.79725249407056

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0683304996884999

> <r_psp_MMGBSA_dG_Bind_Lipo>
-27.2234077812564

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.0932659721439

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.1595549104372

> <r_psp_Lig_Strain_Energy>
8.5814223582889

> <r_psp_Lig_Strain_Coulomb>
0.568852364854209

> <r_psp_Lig_Strain_Covalent>
3.79745336218424

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.211417005764664

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.131373128636227

> <r_psp_Lig_Strain_vdW>
4.29516050837891

> <r_psp_Ligand_Energy>
15.6456654597476

> <r_psp_Ligand_Coulomb>
-18.5659846135821

> <r_psp_Ligand_Covalent>
28.786792754763

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.93627079715711

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-6.99460208645023

> <r_psp_Ligand_vdW>
14.3557302021741

> <r_psp_Complex_Energy>
-34124.7606139957

> <r_psp_Complex_Coulomb>
-26481.0762625529

> <r_psp_Complex_Covalent>
4422.99057107024

> <r_psp_Complex_Hbond>
-550.165935582869

> <r_psp_Complex_Lipo>
-2179.68431091589

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5185.4531164769

> <r_psp_Complex_vdW>
-4055.11902554975

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-53.7366610798417

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.16331636124596

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0683304996882725

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-27.011990775487

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
27.9618928435093

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.4547154188208

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.80620954886428

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.70931432329642

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.7031447703294

> <r_i_glide_lipo>
-5.23414876313542

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.88038629005627

> <r_i_glide_erotb>
0.812524490950244

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1192

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   341.495

> <r_qp_dipole>
     3.645

> <r_qp_SASA>
   679.260

> <r_qp_FOSA>
   469.169

> <r_qp_FISA>
    45.920

> <r_qp_PISA>
   164.172

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1208.944

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0109880

> <r_qp_ACxDN^.5/SA>
   0.0052050

> <r_qp_glob>
   0.8079786

> <r_qp_QPpolrz>
    40.585

> <r_qp_QPlogPC16>
    11.398

> <r_qp_QPlogPoct>
    17.169

> <r_qp_QPlogPw>
     7.072

> <r_qp_QPlogPo/w>
     4.943

> <r_qp_QPlogS>
    -5.464

> <r_qp_CIQPlogS>
    -4.470

> <r_qp_QPlogHERG>
    -6.148

> <r_qp_QPPCaco>
   906.452

> <r_qp_QPlogBB>
     0.192

> <r_qp_QPPMDCK>
   492.181

> <r_qp_QPlogKp>
    -3.370

> <r_qp_IP(eV)>
     7.330

> <r_qp_EA(eV)>
     0.154

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     1.103

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    56.783

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000500722866766259

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,25685792
                    3D
 Structure written by MMmdl.
 53 55  0  0  1  0            999 V2000
    2.4490    4.2585    2.9015 C   0  0  0  0  0  0
    2.6487    3.1311    2.0973 C   0  0  0  0  0  0
    1.5749    2.3935    1.5129 C   0  0  0  0  0  0
    0.2617    2.8359    1.7763 C   0  0  0  0  0  0
    0.0592    3.9566    2.5788 C   0  0  0  0  0  0
    1.1314    4.6513    3.1267 C   0  0  0  0  0  0
    2.1748    1.3139    0.7498 C   0  0  0  0  0  0
    3.5615    1.4148    0.9128 C   0  0  0  0  0  0
    3.8119    2.5144    1.7057 N   0  0  0  0  0  0
    4.6089    0.5899    0.3349 C   0  0  0  0  0  0
    5.8476    0.8046    0.8250 N   0  0  0  0  0  0
    4.3590   -0.2542   -0.5277 O   0  0  0  0  0  0
    7.0677    0.1137    0.4018 C   0  0  0  0  0  0
    7.5448    0.4480   -1.0373 C   0  0  0  0  0  0
    8.8564   -0.2581   -1.4331 C   0  0  0  0  0  0
    9.9673   -0.0532   -0.3907 C   0  0  0  0  0  0
    9.5073   -0.4973    1.0071 C   0  0  0  0  0  0
    8.2074    0.2058    1.4454 C   0  0  0  0  0  0
    3.2733    4.8067    3.3336 H   0  0  0  0  0  0
   -0.6000    2.3268    1.3778 H   0  0  0  0  0  0
   -0.9480    4.2918    2.7794 H   0  0  0  0  0  0
    0.9375    5.5169    3.7432 H   0  0  0  0  0  0
    4.7514    2.7959    1.9445 H   0  0  0  0  0  0
    5.9768    1.5607    1.4806 H   0  0  0  0  0  0
    6.8174   -0.9503    0.3766 H   0  0  0  0  0  0
    6.7732    0.1941   -1.7651 H   0  0  0  0  0  0
    7.7067    1.5245   -1.1126 H   0  0  0  0  0  0
    8.6677   -1.3260   -1.5539 H   0  0  0  0  0  0
    9.1912    0.1014   -2.4071 H   0  0  0  0  0  0
   10.8585   -0.6097   -0.6834 H   0  0  0  0  0  0
   10.2576    0.9983   -0.3651 H   0  0  0  0  0  0
    9.3516   -1.5771    1.0100 H   0  0  0  0  0  0
   10.2961   -0.3041    1.7352 H   0  0  0  0  0  0
    8.4404    1.2575    1.6206 H   0  0  0  0  0  0
    7.8788   -0.2083    2.3999 H   0  0  0  0  0  0
    0.2774    0.0436   -2.7143 C   0  0  0  0  0  0
   -0.2285   -0.6827   -1.4471 C   0  0  0  0  0  0
   -1.7224   -1.0322   -1.6207 C   0  0  0  0  0  0
    0.0680    0.1255   -0.1467 C   0  0  1  0  0  0
   -0.5021   -0.5467    1.1225 C   0  0  0  0  0  0
    1.4983    0.3700    0.0042 N   0  0  0  0  0  0
   -0.4114    1.0933   -0.2839 H   0  0  0  0  0  0
   -0.2080    1.0124   -2.8381 H   0  0  0  0  0  0
    0.0803   -0.5417   -3.6131 H   0  0  0  0  0  0
    1.3536    0.2158   -2.6810 H   0  0  0  0  0  0
    0.3158   -1.6273   -1.3858 H   0  0  0  0  0  0
   -2.3445   -0.1365   -1.6135 H   0  0  0  0  0  0
   -2.0789   -1.6943   -0.8319 H   0  0  0  0  0  0
   -1.9011   -1.5503   -2.5638 H   0  0  0  0  0  0
   -1.5918   -0.5639    1.1138 H   0  0  0  0  0  0
   -0.2098   -0.0158    2.0288 H   0  0  0  0  0  0
   -0.1496   -1.5740    1.2215 H   0  0  0  0  0  0
    2.0377   -0.3633   -0.4345 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 46  1  0  0  0
 38 47  1  0  0  0
 38 48  1  0  0  0
 38 49  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
 40 50  1  0  0  0
 40 51  1  0  0  0
 40 52  1  0  0  0
 41 53  1  0  0  0
M  END
> <s_m_entry_id>
7924

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34087.5121100336

> <r_psp_Prime_Solv_GB>
-5197.19576088917

> <r_psp_Prime_Coulomb>
-26473.865037191

> <r_psp_Prime_vdW>
-4023.1627917057

> <r_psp_Prime_Covalent>
4437.51652983198

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2181.90217902054

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.345511783911

> <r_psp_Prime_Packing>
-58.1494677148639

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.707828072749

> <r_psp_Prime_Bond_SGB>
49962.6934093592

> <r_psp_Prime_Angle_Covalent>
2235.53635095571

> <r_psp_Prime_Angle_SGB>
-21648.7428874951

> <r_psp_Prime_Torsion_Covalent>
1734.27235080353

> <r_psp_Prime_NB14_LJ>
4245.39300214795

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25567.0229505065

> <r_psp_Prime_NB14_SGB>
-15624.7064295686

> <r_psp_Prime_NBShort_LJ>
-7853.0071661081

> <r_psp_Prime_NBShort_Lipo>
-2181.90217902054

> <r_psp_Prime_NBShort_Elec>
-53057.7378385929

> <r_psp_Prime_NBShort_SGB>
18015.7701498331

> <r_psp_Prime_NBLong_LJ>
-415.548627745552

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.84985089538

> <r_psp_Prime_NBLong_SGB>
-1168.47936283247

> <r_psp_Prime_Self_SGB>
-34733.7306401853

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
848

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtOSF1bQ0BIXShbQ0gzXSlbQ0hdKFtDSDNdKVtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
37.037188

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,25685792-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2309

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-6.25550012619906

> <r_i_glide_ligand_efficiency>
-0.260645838591627

> <r_i_glide_ligand_efficiency_sa>
-0.751832696625922

> <r_i_glide_ligand_efficiency_ln>
-1.49722822639605

> <r_i_glide_gscore>
-6.25550012619906

> <r_i_glide_evdw>
-23.5532932281494

> <r_i_glide_ecoul>
0.746884763240814

> <r_i_glide_energy>
-22.8064084649086

> <r_i_glide_einternal>
2.33933138847351

> <r_i_glide_emodel>
-44.1486718077886

> <i_i_glide_confnum>
1

> <i_i_glide_posenum>
155

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
25685792

> <s_rge_R1_s_m_title>
25685792

> <s_rge_R1_s_m_entry_id>
17884

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.951

> <s_rge_R1_s_m_smiles>
[*]NC(C)C(C)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
786

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
951

> <r_rge_R1_r_sd_MW>
87.1634

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.02

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.9217

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(C)C(C)N

> <i_rge_R1_i_sd_canvasUID>
892

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(C)C(C)N

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
ec78f8fe84ae7996fca0a3ff883dd1c752c97ff2592654beb380cd67

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-6.97364734676376

> <r_psp_MMGBSA_dG_Bind_Coulomb>
1.43832831641339

> <r_psp_MMGBSA_dG_Bind_Covalent>
19.6744028829444

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.247906700730255

> <r_psp_MMGBSA_dG_Bind_Lipo>
-28.2911607282895

> <r_psp_MMGBSA_dG_Bind_Packing>
-2.30482528765498

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
13.8096194387235

> <r_psp_MMGBSA_dG_Bind_vdW>
-11.0521052680879

> <r_psp_Lig_Strain_Energy>
31.3449621181819

> <r_psp_Lig_Strain_Coulomb>
-1.10571624884018

> <r_psp_Lig_Strain_Covalent>
19.6746037510586

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.107555409349328

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
1.00137172027399

> <r_psp_Lig_Strain_vdW>
11.8822583050388

> <r_psp_Ligand_Energy>
14.7125780469857

> <r_psp_Ligand_Coulomb>
-16.3875515644521

> <r_psp_Ligand_Covalent>
27.4356011276305

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-3.08638595476716

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-4.45359996530198

> <r_psp_Ligand_vdW>
11.2045144038765

> <r_psp_Complex_Energy>
-34087.5121100336

> <r_psp_Complex_Coulomb>
-26473.865037191

> <r_psp_Complex_Covalent>
4437.51652983198

> <r_psp_Complex_Hbond>
-550.345511783911

> <r_psp_Complex_Lipo>
-2181.90217902054

> <r_psp_Complex_Packing>
-58.1494677148639

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5197.19576088917

> <r_psp_Complex_vdW>
-4023.1627917057

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-38.3186094648918

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
2.54404456521661

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.247906700730027

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-28.183605318935

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-2.30482528765503

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
12.8082477184516

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-22.9343635731311

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-0.29056863944849

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-0.435852959172735

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-1.66911380990584

> <r_i_glide_lipo>
-4.30768223911966

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.69914986080764

> <r_i_glide_erotb>
0.875131956688716

> <r_i_glide_esite>
-0.0581680360391203

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2451

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   327.469

> <r_qp_dipole>
     3.664

> <r_qp_SASA>
   666.009

> <r_qp_FOSA>
   451.773

> <r_qp_FISA>
    50.576

> <r_qp_PISA>
   163.660

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1169.326

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0114800

> <r_qp_ACxDN^.5/SA>
   0.0053085

> <r_qp_glob>
   0.8059510

> <r_qp_QPpolrz>
    38.995

> <r_qp_QPlogPC16>
    11.050

> <r_qp_QPlogPoct>
    16.621

> <r_qp_QPlogPw>
     7.068

> <r_qp_QPlogPo/w>
     4.657

> <r_qp_QPlogS>
    -5.223

> <r_qp_CIQPlogS>
    -4.183

> <r_qp_QPlogHERG>
    -6.179

> <r_qp_QPPCaco>
   818.814

> <r_qp_QPlogBB>
     0.142

> <r_qp_QPPMDCK>
   440.954

> <r_qp_QPlogKp>
    -3.458

> <r_qp_IP(eV)>
     7.345

> <r_qp_EA(eV)>
     0.162

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.992

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    58.007

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.000683141818276734

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,25685792
                    3D
 Structure written by MMmdl.
 53 55  0  0  1  0            999 V2000
    2.5965    4.3137   -2.6446 C   0  0  0  0  0  0
    2.7300    3.1443   -1.8879 C   0  0  0  0  0  0
    1.6118    2.4064   -1.3946 C   0  0  0  0  0  0
    0.3239    2.8940   -1.6991 C   0  0  0  0  0  0
    0.1872    4.0571   -2.4537 C   0  0  0  0  0  0
    1.3011    4.7504   -2.9136 C   0  0  0  0  0  0
    2.1476    1.2753   -0.6591 C   0  0  0  0  0  0
    3.5431    1.3551   -0.7382 C   0  0  0  0  0  0
    3.8576    2.4804   -1.4699 N   0  0  0  0  0  0
    4.5404    0.4707   -0.1570 C   0  0  0  0  0  0
    5.8209    0.7655   -0.4656 N   0  0  0  0  0  0
    4.2157   -0.4630    0.5784 O   0  0  0  0  0  0
    7.0040    0.0316   -0.0087 C   0  0  0  0  0  0
    7.2267   -0.0280    1.5277 C   0  0  0  0  0  0
    8.5198   -0.7626    1.9314 C   0  0  0  0  0  0
    8.6348   -2.1449    1.2680 C   0  0  0  0  0  0
    8.5339   -2.0388   -0.2626 C   0  0  0  0  0  0
    7.2462   -1.3249   -0.7189 C   0  0  0  0  0  0
    3.4538    4.8606   -3.0087 H   0  0  0  0  0  0
   -0.5673    2.3880   -1.3679 H   0  0  0  0  0  0
   -0.8009    4.4268   -2.6858 H   0  0  0  0  0  0
    1.1575    5.6497   -3.4950 H   0  0  0  0  0  0
    4.8144    2.7482   -1.6484 H   0  0  0  0  0  0
    5.9608    1.3175   -1.2987 H   0  0  0  0  0  0
    7.8201    0.6683   -0.3543 H   0  0  0  0  0  0
    7.2354    0.9789    1.9474 H   0  0  0  0  0  0
    6.3957   -0.5562    1.9962 H   0  0  0  0  0  0
    9.3823   -0.1553    1.6521 H   0  0  0  0  0  0
    8.5626   -0.8675    3.0161 H   0  0  0  0  0  0
    9.5801   -2.6125    1.5460 H   0  0  0  0  0  0
    7.8472   -2.8000    1.6439 H   0  0  0  0  0  0
    9.4007   -1.4961   -0.6432 H   0  0  0  0  0  0
    8.5821   -3.0338   -0.7070 H   0  0  0  0  0  0
    6.4053   -1.9881   -0.5099 H   0  0  0  0  0  0
    7.2757   -1.1847   -1.8004 H   0  0  0  0  0  0
   -1.9237   -1.0960    1.3689 C   0  0  0  0  0  0
   -0.4119   -0.7928    1.2854 C   0  0  0  0  0  0
    0.0590   -0.1752    2.6220 C   0  0  0  0  0  0
   -0.0283    0.0885    0.0573 C   0  0  2  0  0  0
   -0.5398   -0.4931   -1.2799 C   0  0  0  0  0  0
    1.4125    0.3097   -0.0017 N   0  0  0  0  0  0
   -0.4958    1.0568    0.2285 H   0  0  0  0  0  0
   -2.5127   -0.1787    1.4040 H   0  0  0  0  0  0
   -2.1622   -1.6751    2.2620 H   0  0  0  0  0  0
   -2.2685   -1.6839    0.5186 H   0  0  0  0  0  0
    0.1013   -1.7509    1.1827 H   0  0  0  0  0  0
   -0.3963    0.8013    2.7913 H   0  0  0  0  0  0
    1.1411   -0.0443    2.6502 H   0  0  0  0  0  0
   -0.2025   -0.8125    3.4676 H   0  0  0  0  0  0
   -1.6282   -0.4907   -1.3310 H   0  0  0  0  0  0
   -0.1977   -1.5188   -1.4241 H   0  0  0  0  0  0
   -0.1909    0.0867   -2.1346 H   0  0  0  0  0  0
    1.9128   -0.4544    0.4304 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 46  1  0  0  0
 38 47  1  0  0  0
 38 48  1  0  0  0
 38 49  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
 40 50  1  0  0  0
 40 51  1  0  0  0
 40 52  1  0  0  0
 41 53  1  0  0  0
M  END
> <s_m_entry_id>
7918

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34091.4318275085

> <r_psp_Prime_Solv_GB>
-5197.53516073678

> <r_psp_Prime_Coulomb>
-26468.3645920774

> <r_psp_Prime_vdW>
-4024.09987411106

> <r_psp_Prime_Covalent>
4428.4153009156

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2180.92894710231

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.10710456858

> <r_psp_Prime_Packing>
-58.4035582676955

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.271788891378

> <r_psp_Prime_Bond_SGB>
49963.7725919947

> <r_psp_Prime_Angle_Covalent>
2227.52345345757

> <r_psp_Prime_Angle_SGB>
-21652.5111512848

> <r_psp_Prime_Torsion_Covalent>
1732.62005856665

> <r_psp_Prime_NB14_LJ>
4242.59281503031

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25565.1574360022

> <r_psp_Prime_NB14_SGB>
-15620.1884827558

> <r_psp_Prime_NBShort_LJ>
-7851.56242858655

> <r_psp_Prime_NBShort_Lipo>
-2180.92894710231

> <r_psp_Prime_NBShort_Elec>
-53047.763073579

> <r_psp_Prime_NBShort_SGB>
18015.7606911552

> <r_psp_Prime_NBLong_LJ>
-415.13026055482

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1014.24104549944

> <r_psp_Prime_NBLong_SGB>
-1170.41314338515

> <r_psp_Prime_Self_SGB>
-34733.955666461

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
842

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtOSF1bQ0BASF0oW0NIM10pW0NIXShbQ0gzXSlbQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF0zW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTM=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
36.220477

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,25685792-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2308

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-6.69977554698121

> <r_i_glide_ligand_efficiency>
-0.27915731445755

> <r_i_glide_ligand_efficiency_sa>
-0.805229032796123

> <r_i_glide_ligand_efficiency_ln>
-1.60356372105987

> <r_i_glide_gscore>
-6.69977554698121

> <r_i_glide_evdw>
-22.9448699951172

> <r_i_glide_ecoul>
1.03799247741699

> <r_i_glide_energy>
-21.9068775177002

> <r_i_glide_einternal>
6.879225730896

> <r_i_glide_emodel>
-31.3597389832376

> <i_i_glide_confnum>
139

> <i_i_glide_posenum>
347

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
25685792

> <s_rge_R1_s_m_title>
25685792

> <s_rge_R1_s_m_entry_id>
17884

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.951

> <s_rge_R1_s_m_smiles>
[*]NC(C)C(C)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
786

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
951

> <r_rge_R1_r_sd_MW>
87.1634

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.02

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.9217

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(C)C(C)N

> <i_rge_R1_i_sd_canvasUID>
892

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(C)C(C)N

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
ff2c17b521a53b2dbda424eb29946c4aaa3d94696fce214061b8b116

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-15.4128508473295

> <r_psp_MMGBSA_dG_Bind_Coulomb>
1.71452943997429

> <r_psp_MMGBSA_dG_Bind_Covalent>
11.6346918439976

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00949948539869183

> <r_psp_MMGBSA_dG_Bind_Lipo>
-28.6808674540371

> <r_psp_MMGBSA_dG_Bind_Packing>
-2.55891584048659

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
16.5368912493177

> <r_psp_MMGBSA_dG_Bind_vdW>
-14.0496806006058

> <r_psp_Lig_Strain_Energy>
19.6550216068274

> <r_psp_Lig_Strain_Coulomb>
1.138906057756

> <r_psp_Lig_Strain_Covalent>
11.6348927121103

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.115406480895456

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.0128437402931638

> <r_psp_Lig_Strain_vdW>
7.00947305814969

> <r_psp_Ligand_Energy>
19.232064072582

> <r_psp_Ligand_Coulomb>
-11.1633075743473

> <r_psp_Ligand_Covalent>
26.3740832501902

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.72344731078932

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-7.52027162350868

> <r_psp_Ligand_vdW>
13.265007331037

> <r_psp_Complex_Energy>
-34091.4318275085

> <r_psp_Complex_Coulomb>
-26468.3645920774

> <r_psp_Complex_Covalent>
4428.4153009156

> <r_psp_Complex_Hbond>
-550.10710456858

> <r_psp_Complex_Lipo>
-2180.92894710231

> <r_psp_Complex_Packing>
-58.4035582676955

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5197.53516073678

> <r_psp_Complex_vdW>
-4024.09987411106

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-35.0678724541067

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
0.575623382177582

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00949948539846446

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-28.5654609731364

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-2.55891584048664

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
16.5497349896123

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-21.0591536587604

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-0.642202118638731

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-0.963303177958096

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-3.68900245740634

> <r_i_glide_lipo>
-4.53349298851731

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.0498698870093

> <r_i_glide_erotb>
0.875131956688716

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2422

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   327.469

> <r_qp_dipole>
     3.301

> <r_qp_SASA>
   661.275

> <r_qp_FOSA>
   450.029

> <r_qp_FISA>
    48.604

> <r_qp_PISA>
   162.642

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1164.060

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0093615

> <r_qp_ACxDN^.5/SA>
   0.0053465

> <r_qp_glob>
   0.8092816

> <r_qp_QPpolrz>
    38.774

> <r_qp_QPlogPC16>
    10.976

> <r_qp_QPlogPoct>
    16.516

> <r_qp_QPlogPw>
     7.036

> <r_qp_QPlogPo/w>
     4.636

> <r_qp_QPlogS>
    -5.137

> <r_qp_CIQPlogS>
    -4.183

> <r_qp_QPlogHERG>
    -6.120

> <r_qp_QPPCaco>
   854.845

> <r_qp_QPlogBB>
     0.166

> <r_qp_QPPMDCK>
   461.964

> <r_qp_QPlogKp>
    -3.425

> <r_qp_IP(eV)>
     7.347

> <r_qp_EA(eV)>
     0.172

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.978

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    56.754

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.000897800645299224

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,25685792
                    3D
 Structure written by MMmdl.
 54 56  0  0  1  0            999 V2000
    3.2251    3.8183   -3.2046 C   0  0  0  0  0  0
    2.8397    2.5519   -2.7513 C   0  0  0  0  0  0
    2.4016    2.3142   -1.4185 C   0  0  0  0  0  0
    2.3563    3.4013   -0.5277 C   0  0  0  0  0  0
    2.7390    4.6648   -0.9746 C   0  0  0  0  0  0
    3.1640    4.8650   -2.2849 C   0  0  0  0  0  0
    2.0881    0.9117   -1.3011 C   0  0  0  0  0  0
    2.3437    0.3389   -2.5553 C   0  0  0  0  0  0
    2.7860    1.3403   -3.3961 N   0  0  0  0  0  0
    2.1775   -1.0426   -2.9740 C   0  0  0  0  0  0
    2.5541   -1.3123   -4.2413 N   0  0  0  0  0  0
    1.7105   -1.8928   -2.2146 O   0  0  0  0  0  0
    2.5057   -2.6261   -4.8872 C   0  0  0  0  0  0
    2.5013   -2.5400   -6.4330 C   0  0  0  0  0  0
    2.4847   -3.9143   -7.1315 C   0  0  0  0  0  0
    3.5891   -4.8467   -6.6083 C   0  0  0  0  0  0
    3.5011   -5.0094   -5.0825 C   0  0  0  0  0  0
    3.5350   -3.6552   -4.3473 C   0  0  0  0  0  0
    3.5573    3.9875   -4.2184 H   0  0  0  0  0  0
    2.0324    3.2669    0.4937 H   0  0  0  0  0  0
    2.7076    5.5028   -0.2935 H   0  0  0  0  0  0
    3.4547    5.8575   -2.5971 H   0  0  0  0  0  0
    3.0289    1.1593   -4.3591 H   0  0  0  0  0  0
    3.0017   -0.5811   -4.7734 H   0  0  0  0  0  0
    1.5273   -3.0492   -4.6447 H   0  0  0  0  0  0
    1.6478   -1.9530   -6.7755 H   0  0  0  0  0  0
    3.3994   -2.0127   -6.7592 H   0  0  0  0  0  0
    1.5123   -4.3853   -6.9791 H   0  0  0  0  0  0
    2.5908   -3.7825   -8.2090 H   0  0  0  0  0  0
    3.5133   -5.8215   -7.0916 H   0  0  0  0  0  0
    4.5674   -4.4462   -6.8790 H   0  0  0  0  0  0
    2.5788   -5.5342   -4.8282 H   0  0  0  0  0  0
    4.3157   -5.6426   -4.7290 H   0  0  0  0  0  0
    4.5381   -3.2396   -4.4570 H   0  0  0  0  0  0
    3.3807   -3.8271   -3.2812 H   0  0  0  0  0  0
   -2.0111   -1.1860    1.0769 C   0  0  0  0  0  0
   -0.4801   -0.9515    1.1192 C   0  0  0  0  0  0
    0.2288   -2.3241    1.1334 C   0  0  0  0  0  0
    0.0429   -0.0172   -0.0231 C   0  0  2  0  0  0
    1.5789    0.2364   -0.0307 C   0  0  0  0  0  0
   -0.6787    1.3445    0.0347 N   0  3  0  0  0  0
   -0.2799   -0.4088   -0.9893 H   0  0  0  0  0  0
   -2.3181   -1.6340    0.1308 H   0  0  0  0  0  0
   -2.5760   -0.2628    1.2058 H   0  0  0  0  0  0
   -2.3318   -1.8565    1.8753 H   0  0  0  0  0  0
   -0.2579   -0.4757    2.0769 H   0  0  0  0  0  0
    0.1511   -2.8236    0.1668 H   0  0  0  0  0  0
   -0.2053   -2.9885    1.8815 H   0  0  0  0  0  0
    1.2859   -2.2395    1.3826 H   0  0  0  0  0  0
    2.1112   -0.7068    0.0724 H   0  0  0  0  0  0
    1.8743    0.8008    0.8559 H   0  0  0  0  0  0
   -0.4738    1.8095    0.9075 H   0  0  0  0  0  0
   -1.6772    1.2128   -0.0402 H   0  0  0  0  0  0
   -0.3678    1.9308   -0.7269 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 46  1  0  0  0
 38 47  1  0  0  0
 38 48  1  0  0  0
 38 49  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
 40 50  1  0  0  0
 40 51  1  0  0  0
 41 52  1  0  0  0
 41 53  1  0  0  0
 41 54  1  0  0  0
M  CHG  1  41   1
M  END
> <s_m_entry_id>
7522

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34109.2644548299

> <r_psp_Prime_Solv_GB>
-5282.25156564764

> <r_psp_Prime_Coulomb>
-26395.1206183825

> <r_psp_Prime_vdW>
-4033.25488569927

> <r_psp_Prime_Covalent>
4425.57935288327

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.9798900827

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.984313913548

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
469.112555298043

> <r_psp_Prime_Bond_SGB>
49957.9783178101

> <r_psp_Prime_Angle_Covalent>
2231.73849672916

> <r_psp_Prime_Angle_SGB>
-21647.253090566

> <r_psp_Prime_Torsion_Covalent>
1724.72830085608

> <r_psp_Prime_NB14_LJ>
4241.26075997185

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25578.210560899

> <r_psp_Prime_NB14_SGB>
-15621.5031644515

> <r_psp_Prime_NBShort_LJ>
-7859.72050725885

> <r_psp_Prime_NBShort_Lipo>
-2176.9798900827

> <r_psp_Prime_NBShort_Elec>
-53042.7282007938

> <r_psp_Prime_NBShort_SGB>
17988.2878782584

> <r_psp_Prime_NBLong_LJ>
-414.795138412259

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1069.39702151231

> <r_psp_Prime_NBLong_SGB>
-1228.73282380609

> <r_psp_Prime_Self_SGB>
-34731.0286828926

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
446

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NASF0oW05IMl0pW0NIXShbQ0gzXSlbQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF0zW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTM=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0007

> <r_epik_Ionization_Penalty_Charging>
  0.0007

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.000736733019042099

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
37.758512

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,25685792-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2307

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-5.05167175362176

> <r_i_glide_ligand_efficiency>
-0.210486323067574

> <r_i_glide_ligand_efficiency_sa>
-0.607147617356406

> <r_i_glide_ligand_efficiency_ln>
-1.20909685675377

> <r_i_glide_gscore>
-5.05167175362176

> <r_i_glide_evdw>
-25.8152675628662

> <r_i_glide_ecoul>
-3.11623954772949

> <r_i_glide_energy>
-28.9315071105957

> <r_i_glide_einternal>
9.01885604858398

> <r_i_glide_emodel>
-29.516595088792

> <i_i_glide_confnum>
71

> <i_i_glide_posenum>
289

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
25685792

> <s_rge_R1_s_m_title>
25685792

> <s_rge_R1_s_m_entry_id>
17883

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.951

> <s_rge_R1_s_m_smiles>
[*]CC(N)C(C)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
786

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
951

> <r_rge_R1_r_sd_MW>
87.1634

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.02

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.9217

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(C)C(C)N

> <i_rge_R1_i_sd_canvasUID>
892

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(C)C(C)N

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
74449b478175df306d45111a636d32b2b4d0502b10a9e890dac566c9

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-34.8943041257226

> <r_psp_MMGBSA_dG_Bind_Coulomb>
59.4961917284345

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.34279865286226

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.886708830367297

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.0156070931471

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-56.6963002477023

> <r_psp_MMGBSA_dG_Bind_vdW>
-20.1346783357103

> <r_psp_Lig_Strain_Energy>
24.1090848079628

> <r_psp_Lig_Strain_Coulomb>
1.28225012959921

> <r_psp_Lig_Strain_Covalent>
6.34299952097588

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
1.33602999539546

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
2.48736232525582

> <r_psp_Lig_Strain_vdW>
12.6604428367365

> <r_psp_Ligand_Energy>
20.8808900296173

> <r_psp_Ligand_Coulomb>
4.29900383210045

> <r_psp_Ligand_Covalent>
28.8300284090025

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-3.43965065206935

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-19.0034850373505

> <r_psp_Ligand_vdW>
10.1949934779342

> <r_psp_Complex_Energy>
-34109.2644548299

> <r_psp_Complex_Coulomb>
-26395.1206183825

> <r_psp_Complex_Covalent>
4425.57935288327

> <r_psp_Complex_Hbond>
-550.984313913548

> <r_psp_Complex_Lipo>
-2176.9798900827

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5282.25156564764

> <r_psp_Complex_vdW>
-4033.25488569927

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-59.0033889336337

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
58.2139415987949

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.88670883036707

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.3516370885377

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-59.1836625729566

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-32.7951211724517

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.45392933857177

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.18089400785766

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.35180817256646

> <r_i_glide_lipo>
-3.87975664043305

> <r_i_glide_hbond>
-0.2

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-0.0026099123586889

> <r_i_glide_erotb>
0.870394199047511

> <r_i_glide_esite>
-0.0815000895748022

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2473

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   327.469

> <r_qp_dipole>
     6.817

> <r_qp_SASA>
   658.702

> <r_qp_FOSA>
   416.958

> <r_qp_FISA>
    70.224

> <r_qp_PISA>
   171.520

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1158.740

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0401098

> <r_qp_ACxDN^.5/SA>
   0.0106270

> <r_qp_glob>
   0.8099651

> <r_qp_QPpolrz>
    38.004

> <r_qp_QPlogPC16>
    11.594

> <r_qp_QPlogPoct>
    20.205

> <r_qp_QPlogPw>
    10.931

> <r_qp_QPlogPo/w>
     3.610

> <r_qp_QPlogS>
    -4.127

> <r_qp_CIQPlogS>
    -3.566

> <r_qp_QPlogHERG>
    -6.151

> <r_qp_QPPCaco>
   533.165

> <r_qp_QPlogBB>
    -0.113

> <r_qp_QPPMDCK>
   277.331

> <r_qp_QPlogKp>
    -3.696

> <r_qp_IP(eV)>
     8.400

> <r_qp_EA(eV)>
     0.443

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.512

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    96.888

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    71.981

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00492633761952111

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,25717425
                    3D
 Structure written by MMmdl.
 51 54  0  0  1  0            999 V2000
   -3.4792    1.6809    0.2131 C   0  0  0  0  0  0
   -2.3733    0.8286    0.1226 C   0  0  0  0  0  0
   -1.0344    1.3048   -0.0153 C   0  0  0  0  0  0
   -0.8413    2.7012   -0.0613 C   0  0  0  0  0  0
   -1.9405    3.5528    0.0273 C   0  0  0  0  0  0
   -3.2299    3.0506    0.1615 C   0  0  0  0  0  0
   -0.1773    0.1346   -0.0732 C   0  0  0  0  0  0
   -1.0075   -0.9893    0.0161 C   0  0  0  0  0  0
   -2.3055   -0.5430    0.1439 N   0  0  0  0  0  0
   -0.6395   -2.3952    0.0300 C   0  0  0  0  0  0
   -1.6717   -3.2627   -0.0195 N   0  0  0  0  0  0
    0.5402   -2.7493    0.0718 O   0  0  0  0  0  0
   -1.5634   -4.7227    0.0091 C   0  0  0  0  0  0
   -1.1103   -5.3156    1.3704 C   0  0  0  0  0  0
   -1.0565   -6.8560    1.3875 C   0  0  0  0  0  0
   -2.3607   -7.4915    0.8796 C   0  0  0  0  0  0
   -2.7247   -6.9720   -0.5206 C   0  0  0  0  0  0
   -2.8122   -5.4338   -0.5665 C   0  0  0  0  0  0
   -4.4856    1.3031    0.3184 H   0  0  0  0  0  0
    0.1393    3.1359   -0.1586 H   0  0  0  0  0  0
   -1.7890    4.6219   -0.0080 H   0  0  0  0  0  0
   -4.0589    3.7402    0.2280 H   0  0  0  0  0  0
   -3.0811   -1.1822    0.2383 H   0  0  0  0  0  0
   -2.6096   -2.8921    0.0150 H   0  0  0  0  0  0
   -0.7661   -4.9817   -0.6925 H   0  0  0  0  0  0
   -0.1317   -4.9240    1.6510 H   0  0  0  0  0  0
   -1.8105   -4.9954    2.1436 H   0  0  0  0  0  0
   -0.2249   -7.1933    0.7667 H   0  0  0  0  0  0
   -0.8412   -7.2079    2.3972 H   0  0  0  0  0  0
   -2.2617   -8.5774    0.8592 H   0  0  0  0  0  0
   -3.1720   -7.2714    1.5752 H   0  0  0  0  0  0
   -1.9760   -7.3122   -1.2380 H   0  0  0  0  0  0
   -3.6715   -7.4072   -0.8428 H   0  0  0  0  0  0
   -3.6877   -5.1329    0.0113 H   0  0  0  0  0  0
   -2.9876   -5.1142   -1.5950 H   0  0  0  0  0  0
    2.2928    1.7537    1.3346 C   0  0  0  0  0  0
    2.1500    1.2338   -0.1075 C   0  0  2  0  0  0
    1.1969    0.1379   -0.2032 N   0  0  0  0  0  0
    3.5192    0.8009   -0.6634 C   0  0  0  0  0  0
    3.7610    0.8001   -2.1524 C   0  0  0  0  0  0
    4.4463    1.8261   -1.2668 C   0  0  0  0  0  0
    1.7909    2.0377   -0.7476 H   0  0  0  0  0  0
    2.9816    2.5978    1.3807 H   0  0  0  0  0  0
    2.6722    0.9783    2.0016 H   0  0  0  0  0  0
    1.3387    2.0919    1.7389 H   0  0  0  0  0  0
    1.6731   -0.7533   -0.2067 H   0  0  0  0  0  0
    3.9682   -0.0097   -0.0867 H   0  0  0  0  0  0
    4.3491   -0.0126   -2.5791 H   0  0  0  0  0  0
    2.9545    1.1200   -2.8130 H   0  0  0  0  0  0
    4.1213    2.8660   -1.3100 H   0  0  0  0  0  0
    5.5149    1.7326   -1.0725 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 42  1  0  0  0
 38 46  1  0  0  0
 39 41  1  0  0  0
 39 40  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
M  END
> <s_m_entry_id>
7887

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34093.2939978926

> <r_psp_Prime_Solv_GB>
-5198.97378777936

> <r_psp_Prime_Coulomb>
-26469.5439073579

> <r_psp_Prime_vdW>
-4031.21319133123

> <r_psp_Prime_Covalent>
4434.31512952265

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2180.67525335433

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.156935342023

> <r_psp_Prime_Packing>
-56.6381606901097

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.891400299609

> <r_psp_Prime_Bond_SGB>
49968.6774643738

> <r_psp_Prime_Angle_Covalent>
2226.97902917477

> <r_psp_Prime_Angle_SGB>
-21649.4563471226

> <r_psp_Prime_Torsion_Covalent>
1739.44470004827

> <r_psp_Prime_NB14_LJ>
4239.5074674069

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25570.6626694781

> <r_psp_Prime_NB14_SGB>
-15628.5602662368

> <r_psp_Prime_NBShort_LJ>
-7855.96623378649

> <r_psp_Prime_NBShort_Lipo>
-2180.67525335433

> <r_psp_Prime_NBShort_Elec>
-53056.3242140943

> <r_psp_Prime_NBShort_SGB>
18021.9777406039

> <r_psp_Prime_NBLong_LJ>
-414.754424951638

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.11763725838

> <r_psp_Prime_NBLong_SGB>
-1172.06544155117

> <r_psp_Prime_Self_SGB>
-34739.5469378464

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
811

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtOSF1bQ0BASF0oW0NIM10pW0NIXTNbQ0gyXVtDSDJdMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
38.158379

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,25717425-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1601

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-7.09794147208184

> <r_i_glide_ligand_efficiency>
-0.295747561336743

> <r_i_glide_ligand_efficiency_sa>
-0.853083585611049

> <r_i_glide_ligand_efficiency_ln>
-1.69886309758023

> <r_i_glide_gscore>
-7.09794147208184

> <r_i_glide_evdw>
-31.9345703125

> <r_i_glide_ecoul>
0.719586074352264

> <r_i_glide_energy>
-31.2149842381477

> <r_i_glide_einternal>
8.66879367828369

> <r_i_glide_emodel>
-41.1024491405219

> <i_i_glide_confnum>
150

> <i_i_glide_posenum>
342

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
25717425

> <s_rge_R1_s_m_title>
25717425

> <s_rge_R1_s_m_entry_id>
17313

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.679

> <s_rge_R1_s_m_smiles>
[*]NC(C)C1CC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
550

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
679

> <r_rge_R1_r_sd_MW>
85.1475

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.02

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.5501

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(N)C1CC1

> <i_rge_R1_i_sd_canvasUID>
620

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(N)C1CC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
d82e3693f6552d605fde161b05ccf6b3425e0a29fe709ca8e65428af

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-17.7699546079166

> <r_psp_MMGBSA_dG_Bind_Coulomb>
0.148786110690708

> <r_psp_MMGBSA_dG_Bind_Covalent>
14.6939563187188

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0593302588418965

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.9438571693131

> <r_psp_MMGBSA_dG_Bind_Packing>
-0.793518262900839

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
12.1305091534405

> <r_psp_MMGBSA_dG_Bind_vdW>
-16.9465004996255

> <r_psp_Lig_Strain_Energy>
22.2740366599126

> <r_psp_Lig_Strain_Coulomb>
1.34703124319496

> <r_psp_Lig_Strain_Covalent>
14.6941571868336

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.660349456468531

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.394486444877231

> <r_psp_Lig_Strain_vdW>
5.17801232853827

> <r_psp_Ligand_Energy>
19.7269974490728

> <r_psp_Ligand_Coulomb>
-10.7768795255924

> <r_psp_Ligand_Covalent>
29.2146473825213

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-3.20676384753814

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-4.55251657020679

> <r_psp_Ligand_vdW>
9.04851000988879

> <r_psp_Complex_Energy>
-34093.2939978926

> <r_psp_Complex_Coulomb>
-26469.5439073579

> <r_psp_Complex_Covalent>
4434.31512952265

> <r_psp_Complex_Hbond>
-550.156935342023

> <r_psp_Complex_Lipo>
-2180.67525335433

> <r_psp_Complex_Packing>
-56.6381606901097

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5198.97378777936

> <r_psp_Complex_vdW>
-4031.21319133123

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-40.043991267783

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-1.19824513254207

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.00020086811400688

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0593302588416691

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-27.6042066257769

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-0.793518262900889

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
11.7360227085655

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-22.1245128281685

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-0.740414775329858

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.11062216299479

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-4.25316554775856

> <r_i_glide_lipo>
-4.59944335813497

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.07137745684636

> <r_i_glide_erotb>
1.06166994737165

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2388

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   325.453

> <r_qp_dipole>
     3.654

> <r_qp_SASA>
   666.202

> <r_qp_FOSA>
   446.186

> <r_qp_FISA>
    55.641

> <r_qp_PISA>
   164.375

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1156.384

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0115487

> <r_qp_ACxDN^.5/SA>
   0.0053070

> <r_qp_glob>
   0.7997619

> <r_qp_QPpolrz>
    38.484

> <r_qp_QPlogPC16>
    10.972

> <r_qp_QPlogPoct>
    16.441

> <r_qp_QPlogPw>
     7.108

> <r_qp_QPlogPo/w>
     4.538

> <r_qp_QPlogS>
    -5.227

> <r_qp_CIQPlogS>
    -3.947

> <r_qp_QPlogHERG>
    -6.282

> <r_qp_QPPCaco>
   733.085

> <r_qp_QPlogBB>
     0.081

> <r_qp_QPPMDCK>
   391.271

> <r_qp_QPlogKp>
    -3.548

> <r_qp_IP(eV)>
     7.357

> <r_qp_EA(eV)>
     0.176

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.954

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    59.310

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.000546388267152507

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,25717425
                    3D
 Structure written by MMmdl.
 51 54  0  0  1  0            999 V2000
   -3.4712    1.6750   -0.1882 C   0  0  0  0  0  0
   -2.3661    0.8236   -0.0783 C   0  0  0  0  0  0
   -1.0230    1.3007    0.0042 C   0  0  0  0  0  0
   -0.8247    2.6968   -0.0295 C   0  0  0  0  0  0
   -1.9226    3.5472   -0.1417 C   0  0  0  0  0  0
   -3.2162    3.0442   -0.2187 C   0  0  0  0  0  0
   -0.1688    0.1314    0.1093 C   0  0  0  0  0  0
   -1.0027   -0.9933    0.0777 C   0  0  0  0  0  0
   -2.3031   -0.5477   -0.0277 N   0  0  0  0  0  0
   -0.6396   -2.3995    0.1515 C   0  0  0  0  0  0
   -1.6653   -3.2696    0.0411 N   0  0  0  0  0  0
    0.5333   -2.7524    0.2872 O   0  0  0  0  0  0
   -1.5575   -4.7299    0.0868 C   0  0  0  0  0  0
   -1.1744   -5.3168    1.4718 C   0  0  0  0  0  0
   -1.1154   -6.8570    1.4961 C   0  0  0  0  0  0
   -2.3892   -7.4998    0.9239 C   0  0  0  0  0  0
   -2.6841   -6.9845   -0.4941 C   0  0  0  0  0  0
   -2.7736   -5.4465   -0.5487 C   0  0  0  0  0  0
   -4.4812    1.2974   -0.2490 H   0  0  0  0  0  0
    0.1591    3.1324    0.0225 H   0  0  0  0  0  0
   -1.7668    4.6158   -0.1702 H   0  0  0  0  0  0
   -4.0438    3.7330   -0.3050 H   0  0  0  0  0  0
   -3.0838   -1.1867   -0.0621 H   0  0  0  0  0  0
   -2.6038   -2.9002    0.0177 H   0  0  0  0  0  0
   -0.7244   -4.9904   -0.5716 H   0  0  0  0  0  0
   -0.2130   -4.9215    1.8020 H   0  0  0  0  0  0
   -1.9153   -4.9972    2.2065 H   0  0  0  0  0  0
   -0.2516   -7.1935    0.9205 H   0  0  0  0  0  0
   -0.9510   -7.2044    2.5169 H   0  0  0  0  0  0
   -2.2841   -8.5855    0.9109 H   0  0  0  0  0  0
   -3.2355   -7.2822    1.5776 H   0  0  0  0  0  0
   -1.9005   -7.3248   -1.1729 H   0  0  0  0  0  0
   -3.6126   -7.4228   -0.8620 H   0  0  0  0  0  0
   -3.6775   -5.1462   -0.0160 H   0  0  0  0  0  0
   -2.8978   -5.1303   -1.5854 H   0  0  0  0  0  0
    2.3215    1.7126   -1.3443 C   0  0  0  0  0  0
    2.1581    1.2329    0.1097 C   0  0  1  0  0  0
    1.2067    0.1372    0.2236 N   0  0  0  0  0  0
    3.5196    0.8220    0.6999 C   0  0  0  0  0  0
    4.4351    1.8685    1.2841 C   0  0  0  0  0  0
    3.7371    0.8711    2.1919 C   0  0  0  0  0  0
    1.7858    2.0529    0.7212 H   0  0  0  0  0  0
    2.9966    2.5670   -1.4015 H   0  0  0  0  0  0
    1.3706    2.0226   -1.7777 H   0  0  0  0  0  0
    2.7274    0.9252   -1.9809 H   0  0  0  0  0  0
    1.6834   -0.7534    0.2521 H   0  0  0  0  0  0
    3.9794   -0.0055    0.1570 H   0  0  0  0  0  0
    5.5069    1.7707    1.1114 H   0  0  0  0  0  0
    4.1080    2.9087    1.2869 H   0  0  0  0  0  0
    2.9197    1.2117    2.8283 H   0  0  0  0  0  0
    4.3190    0.0740    2.6551 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 42  1  0  0  0
 38 46  1  0  0  0
 39 41  1  0  0  0
 39 40  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
M  END
> <s_m_entry_id>
7886

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34113.3879497736

> <r_psp_Prime_Solv_GB>
-5191.17154970081

> <r_psp_Prime_Coulomb>
-26467.6328004824

> <r_psp_Prime_vdW>
-4054.00703063464

> <r_psp_Prime_Covalent>
4423.54683439024

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.59509164693

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.275777711551

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.743495055091

> <r_psp_Prime_Bond_SGB>
49973.0136076019

> <r_psp_Prime_Angle_Covalent>
2226.60840503529

> <r_psp_Prime_Angle_SGB>
-21650.3947926142

> <r_psp_Prime_Torsion_Covalent>
1729.19493429986

> <r_psp_Prime_NB14_LJ>
4238.56737325943

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25567.0435511489

> <r_psp_Prime_NB14_SGB>
-15627.3321234737

> <r_psp_Prime_NBShort_LJ>
-7877.66679372142

> <r_psp_Prime_NBShort_Lipo>
-2177.59509164693

> <r_psp_Prime_NBShort_Elec>
-53052.2404080226

> <r_psp_Prime_NBShort_SGB>
18023.3892455708

> <r_psp_Prime_NBLong_LJ>
-414.907610172646

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.56405639139

> <r_psp_Prime_NBLong_SGB>
-1166.49167817665

> <r_psp_Prime_Self_SGB>
-34743.355808609

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
810

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtOSF1bQ0BIXShbQ0gzXSlbQ0hdM1tDSDJdW0NIMl0zKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
38.190978

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,25717425-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1602

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-7.86303681346882

> <r_i_glide_ligand_efficiency>
-0.327626533894534

> <r_i_glide_ligand_efficiency_sa>
-0.945038454460267

> <r_i_glide_ligand_efficiency_ln>
-1.88198552071168

> <r_i_glide_gscore>
-7.86303681346882

> <r_i_glide_evdw>
-38.2811660766602

> <r_i_glide_ecoul>
-1.33373129367828

> <r_i_glide_energy>
-39.6148973703384

> <r_i_glide_einternal>
8.06100273132324

> <r_i_glide_emodel>
-52.8430394870726

> <i_i_glide_confnum>
119

> <i_i_glide_posenum>
325

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
25717425

> <s_rge_R1_s_m_title>
25717425

> <s_rge_R1_s_m_entry_id>
17313

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.679

> <s_rge_R1_s_m_smiles>
[*]NC(C)C1CC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
550

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
679

> <r_rge_R1_r_sd_MW>
85.1475

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.02

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.5501

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(N)C1CC1

> <i_rge_R1_i_sd_canvasUID>
620

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(N)C1CC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
ead4557c4438ae1c2d475b0e41363838edca58ceab8d24eab124d606

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-45.2517743886128

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.26634721725713

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.92030618482659

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.178172628369566

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.1691344639707

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
22.8268081421629

> <r_psp_MMGBSA_dG_Bind_vdW>
-43.3852344059151

> <r_psp_Lig_Strain_Energy>
6.37256141416825

> <r_psp_Lig_Strain_Coulomb>
0.787691016967131

> <r_psp_Lig_Strain_Covalent>
4.92050705293929

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0611494148076686

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.0173818607615601

> <r_psp_Lig_Strain_vdW>
0.742894619831105

> <r_psp_Ligand_Energy>
27.1148653488101

> <r_psp_Ligand_Coulomb>
-4.4506393221056

> <r_psp_Ligand_Covalent>
28.2200023840029

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.90132484547614

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-7.44657748038082

> <r_psp_Ligand_vdW>
12.6934046127698

> <r_psp_Complex_Energy>
-34113.3879497736

> <r_psp_Complex_Coulomb>
-26467.6328004824

> <r_psp_Complex_Covalent>
4423.54683439024

> <r_psp_Complex_Hbond>
-550.275777711551

> <r_psp_Complex_Lipo>
-2177.59509164693

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5191.17154970081

> <r_psp_Complex_vdW>
-4054.00703063464

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-51.6243358027277

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.05403823426241

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.178172628369339

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.1079850491583

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
22.8441900029256

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-44.1281290257507

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.88549059952553

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.8282358992883

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.8308260798172

> <r_i_glide_lipo>
-4.79384116442297

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.9790400415012

> <r_i_glide_erotb>
1.06166994737165

> <r_i_glide_esite>
-0.0377075570315502

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1990

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   325.453

> <r_qp_dipole>
     3.623

> <r_qp_SASA>
   665.988

> <r_qp_FOSA>
   446.108

> <r_qp_FISA>
    55.551

> <r_qp_PISA>
   164.329

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1156.083

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0113557

> <r_qp_ACxDN^.5/SA>
   0.0053087

> <r_qp_glob>
   0.7998797

> <r_qp_QPpolrz>
    38.471

> <r_qp_QPlogPC16>
    10.968

> <r_qp_QPlogPoct>
    16.434

> <r_qp_QPlogPw>
     7.106

> <r_qp_QPlogPo/w>
     4.537

> <r_qp_QPlogS>
    -5.223

> <r_qp_CIQPlogS>
    -3.947

> <r_qp_QPlogHERG>
    -6.280

> <r_qp_QPPCaco>
   734.527

> <r_qp_QPlogBB>
     0.082

> <r_qp_QPPMDCK>
   392.103

> <r_qp_QPlogKp>
    -3.547

> <r_qp_IP(eV)>
     7.353

> <r_qp_EA(eV)>
     0.174

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.954

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    59.329

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.000553195978184335

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,26943168
                    3D
 Structure written by MMmdl.
 49 52  0  0  1  0            999 V2000
   -3.5030    1.6727   -0.1321 C   0  0  0  0  0  0
   -2.3884    0.8293   -0.0698 C   0  0  0  0  0  0
   -1.0466    1.3153   -0.0747 C   0  0  0  0  0  0
   -0.8573    2.7109   -0.1440 C   0  0  0  0  0  0
   -1.9652    3.5537   -0.2057 C   0  0  0  0  0  0
   -3.2583    3.0427   -0.2002 C   0  0  0  0  0  0
   -0.1793    0.1550    0.0014 C   0  0  0  0  0  0
   -1.0042   -0.9758    0.0397 C   0  0  0  0  0  0
   -2.3121   -0.5403    0.0068 N   0  0  0  0  0  0
   -0.6272   -2.3765    0.1345 C   0  0  0  0  0  0
   -1.6434   -3.2570    0.0195 N   0  0  0  0  0  0
    0.5472   -2.7158    0.2899 O   0  0  0  0  0  0
   -1.5266   -4.7156    0.0859 C   0  0  0  0  0  0
   -1.1509   -5.2818    1.4818 C   0  0  0  0  0  0
   -1.0867   -6.8213    1.5289 C   0  0  0  0  0  0
   -2.3535   -7.4769    0.9562 C   0  0  0  0  0  0
   -2.6369   -6.9844   -0.4721 C   0  0  0  0  0  0
   -2.7324   -5.4480   -0.5515 C   0  0  0  0  0  0
   -4.5126    1.2885   -0.1279 H   0  0  0  0  0  0
    0.1273    3.1482   -0.1466 H   0  0  0  0  0  0
   -1.8179    4.6228   -0.2580 H   0  0  0  0  0  0
   -4.0938    3.7258   -0.2491 H   0  0  0  0  0  0
   -3.0886   -1.1846    0.0359 H   0  0  0  0  0  0
   -2.5839   -2.8955   -0.0304 H   0  0  0  0  0  0
   -0.6860   -4.9795   -0.5614 H   0  0  0  0  0  0
   -0.1934   -4.8780    1.8133 H   0  0  0  0  0  0
   -1.8984   -4.9549    2.2064 H   0  0  0  0  0  0
   -0.2174   -7.1628    0.9645 H   0  0  0  0  0  0
   -0.9289   -7.1535    2.5558 H   0  0  0  0  0  0
   -2.2455   -8.5622    0.9613 H   0  0  0  0  0  0
   -3.2061   -7.2516    1.5987 H   0  0  0  0  0  0
   -1.8442   -7.3312   -1.1370 H   0  0  0  0  0  0
   -3.5596   -7.4323   -0.8429 H   0  0  0  0  0  0
   -3.6436   -5.1441   -0.0333 H   0  0  0  0  0  0
   -2.8470   -5.1486   -1.5945 H   0  0  0  0  0  0
    1.1999    0.1787    0.0244 N   0  0  0  0  0  0
    2.1134    1.3133    0.0981 C   0  0  2  0  0  0
    3.5635    0.8778   -0.0671 C   0  0  0  0  0  0
    4.1528    0.8630    1.3474 C   0  0  0  0  0  0
    3.0812    1.2115    2.2182 O   0  0  0  0  0  0
    2.1238    1.9636    1.4856 C   0  0  0  0  0  0
    1.8805    2.0474   -0.6727 H   0  0  0  0  0  0
    1.6913   -0.6956    0.1478 H   0  0  0  0  0  0
    3.6582   -0.1027   -0.5379 H   0  0  0  0  0  0
    4.1055    1.5829   -0.6988 H   0  0  0  0  0  0
    4.5511   -0.1148    1.6197 H   0  0  0  0  0  0
    4.9572    1.5933    1.4482 H   0  0  0  0  0  0
    2.4063    3.0174    1.4625 H   0  0  0  0  0  0
    1.1609    1.9234    1.9969 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 37 42  1  0  0  0
 38 39  1  0  0  0
 38 44  1  0  0  0
 38 45  1  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 41 48  1  0  0  0
 41 49  1  0  0  0
M  END
> <s_m_entry_id>
7450

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34097.2291722366

> <r_psp_Prime_Solv_GB>
-5196.34092949569

> <r_psp_Prime_Coulomb>
-26461.8878418431

> <r_psp_Prime_vdW>
-4036.7569058884

> <r_psp_Prime_Covalent>
4424.7898027272

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.11921755198

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.098903588995

> <r_psp_Prime_Packing>
-58.4072850353266

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.926448452882

> <r_psp_Prime_Bond_SGB>
49963.147748165

> <r_psp_Prime_Angle_Covalent>
2226.8073419431

> <r_psp_Prime_Angle_SGB>
-21648.745402118

> <r_psp_Prime_Torsion_Covalent>
1730.05601233122

> <r_psp_Prime_NB14_LJ>
4239.96045897238

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25559.7793372807

> <r_psp_Prime_NB14_SGB>
-15620.9379801706

> <r_psp_Prime_NBShort_LJ>
-7861.7050841323

> <r_psp_Prime_NBShort_Lipo>
-2178.11921755198

> <r_psp_Prime_NBShort_Elec>
-53035.0354291805

> <r_psp_Prime_NBShort_SGB>
18014.4205076369

> <r_psp_Prime_NBLong_LJ>
-415.012280728487

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1013.36825005674

> <r_psp_Prime_NBLong_SGB>
-1169.46257858044

> <r_psp_Prime_Self_SGB>
-34734.7632244285

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
374

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIMl0xT1tDSDJdW0NIMl1bQ0BIXTFbTkhdYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
31.240384

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,26943168-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1605

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-7.45454969586122

> <r_i_glide_ligand_efficiency>
-0.310606237327551

> <r_i_glide_ligand_efficiency_sa>
-0.895943423691804

> <r_i_glide_ligand_efficiency_ln>
-1.78421580921575

> <r_i_glide_gscore>
-7.45454969586122

> <r_i_glide_evdw>
-32.7887306213379

> <r_i_glide_ecoul>
1.0427770614624

> <r_i_glide_energy>
-31.7459535598755

> <r_i_glide_einternal>
3.95841836929321

> <r_i_glide_emodel>
-31.9959729145801

> <i_i_glide_confnum>
210

> <i_i_glide_posenum>
97

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
26943168

> <s_rge_R1_s_m_title>
26943168

> <s_rge_R1_s_m_entry_id>
17316

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.682

> <s_rge_R1_s_m_smiles>
[*]NC1CCOC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
552

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
682

> <r_rge_R1_r_sd_MW>
87.1204

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
35.25

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.8688

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NC1CCOC1

> <i_rge_R1_i_sd_canvasUID>
623

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NC1CCOC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
5fae8fc5582ed50e46f6aa0db2cb11de49e1b8c139a8301dfa41401d

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-20.308776319609

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-0.97759200595101

> <r_psp_MMGBSA_dG_Bind_Covalent>
14.5965686234595

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00129850581390656

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.9547209111201

> <r_psp_MMGBSA_dG_Bind_Packing>
-2.56264260811773

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
20.3060633540508

> <r_psp_MMGBSA_dG_Bind_vdW>
-25.715154266034

> <r_psp_Lig_Strain_Energy>
18.5075836230788

> <r_psp_Lig_Strain_Coulomb>
1.16625270454516

> <r_psp_Lig_Strain_Covalent>
14.5967694915722

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0907841942185199

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.314759211945784

> <r_psp_Lig_Strain_vdW>
2.33901802079719

> <r_psp_Ligand_Energy>
18.3306448168216

> <r_psp_Ligand_Coulomb>
-1.99443589411225

> <r_psp_Ligand_Covalent>
19.7867082823328

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.63986430337514

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.0952124871485

> <r_psp_Ligand_vdW>
12.2734492191247

> <r_psp_Complex_Energy>
-34097.2291722366

> <r_psp_Complex_Coulomb>
-26461.8878418431

> <r_psp_Complex_Covalent>
4424.7898027272

> <r_psp_Complex_Hbond>
-550.098903588995

> <r_psp_Complex_Lipo>
-2178.11921755198

> <r_psp_Complex_Packing>
-58.4072850353266

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5196.34092949569

> <r_psp_Complex_vdW>
-4036.7569058884

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-38.8163599426334

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-2.14384471053927

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00129850581367918

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.0455051053341

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-2.56264260811778

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
19.9913041421069

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-28.0541722868356

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-0.846199013317043

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.26929851997556

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-4.86082208230374

> <r_i_glide_lipo>
-4.60645023849076

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.24041470897398

> <r_i_glide_erotb>
0.875335223451053

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2288

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   327.425

> <r_qp_dipole>
     4.386

> <r_qp_SASA>
   617.743

> <r_qp_FOSA>
   396.766

> <r_qp_FISA>
    57.916

> <r_qp_PISA>
   163.061

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1086.322

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0177045

> <r_qp_ACxDN^.5/SA>
   0.0096152

> <r_qp_glob>
   0.8273000

> <r_qp_QPpolrz>
    36.309

> <r_qp_QPlogPC16>
    10.300

> <r_qp_QPlogPoct>
    16.814

> <r_qp_QPlogPw>
     8.893

> <r_qp_QPlogPo/w>
     3.427

> <r_qp_QPlogS>
    -4.012

> <r_qp_CIQPlogS>
    -3.614

> <r_qp_QPlogHERG>
    -5.830

> <r_qp_QPPCaco>
   697.565

> <r_qp_QPlogBB>
     0.157

> <r_qp_QPPMDCK>
   370.820

> <r_qp_QPlogKp>
    -3.691

> <r_qp_IP(eV)>
     7.429

> <r_qp_EA(eV)>
     0.234

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.526

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    69.294

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00649447534912539

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,26943168
                    3D
 Structure written by MMmdl.
 49 52  0  0  1  0            999 V2000
   -3.4163    1.7174    0.4247 C   0  0  0  0  0  0
   -2.3412    0.8341    0.2780 C   0  0  0  0  0  0
   -0.9901    1.2729    0.1402 C   0  0  0  0  0  0
   -0.7493    2.6621    0.1552 C   0  0  0  0  0  0
   -1.8175    3.5443    0.3031 C   0  0  0  0  0  0
   -3.1210    3.0790    0.4348 C   0  0  0  0  0  0
   -0.1730    0.0817    0.0088 C   0  0  0  0  0  0
   -1.0331   -1.0197    0.0899 C   0  0  0  0  0  0
   -2.3174   -0.5388    0.2313 N   0  0  0  0  0  0
   -0.7145   -2.4336   -0.0097 C   0  0  0  0  0  0
   -1.7183   -3.2742    0.3165 N   0  0  0  0  0  0
    0.4069   -2.8163   -0.3485 O   0  0  0  0  0  0
   -1.6516   -4.7373    0.2964 C   0  0  0  0  0  0
   -2.7444   -5.4049    1.1666 C   0  0  0  0  0  0
   -2.7005   -6.9455    1.1429 C   0  0  0  0  0  0
   -2.6800   -7.5059   -0.2883 C   0  0  0  0  0  0
   -1.5191   -6.9118   -1.1027 C   0  0  0  0  0  0
   -1.5414   -5.3705   -1.1167 C   0  0  0  0  0  0
   -4.4336    1.3689    0.5270 H   0  0  0  0  0  0
    0.2446    3.0649    0.0517 H   0  0  0  0  0  0
   -1.6308    4.6083    0.3148 H   0  0  0  0  0  0
   -3.9247    3.7920    0.5472 H   0  0  0  0  0  0
   -3.1135   -1.1564    0.2927 H   0  0  0  0  0  0
   -2.6260   -2.8802    0.5132 H   0  0  0  0  0  0
   -0.7167   -5.0015    0.7979 H   0  0  0  0  0  0
   -2.6678   -5.0593    2.1987 H   0  0  0  0  0  0
   -3.7248   -5.0946    0.8015 H   0  0  0  0  0  0
   -1.8137   -7.2895    1.6778 H   0  0  0  0  0  0
   -3.5557   -7.3483    1.6868 H   0  0  0  0  0  0
   -2.5963   -8.5930   -0.2599 H   0  0  0  0  0  0
   -3.6269   -7.2847   -0.7832 H   0  0  0  0  0  0
   -0.5714   -7.2537   -0.6832 H   0  0  0  0  0  0
   -1.5505   -7.2915   -2.1248 H   0  0  0  0  0  0
   -2.3980   -5.0513   -1.7129 H   0  0  0  0  0  0
   -0.6491   -5.0088   -1.6296 H   0  0  0  0  0  0
    1.1967    0.0565   -0.1540 N   0  0  0  0  0  0
    2.1317    1.1570   -0.3586 C   0  0  1  0  0  0
    3.5770    0.6789   -0.3286 C   0  0  0  0  0  0
    4.0067    0.5747   -1.7960 C   0  0  0  0  0  0
    2.8655    0.9491   -2.5623 O   0  0  0  0  0  0
    2.0201    1.7635   -1.7611 C   0  0  0  0  0  0
    2.0024    1.9212    0.4073 H   0  0  0  0  0  0
    1.6452   -0.8373   -0.2994 H   0  0  0  0  0  0
    4.2048    1.3959    0.2025 H   0  0  0  0  0  0
    3.6950   -0.2791    0.1817 H   0  0  0  0  0  0
    4.8334    1.2530   -2.0128 H   0  0  0  0  0  0
    4.3180   -0.4359   -2.0626 H   0  0  0  0  0  0
    1.0079    1.7478   -2.1677 H   0  0  0  0  0  0
    2.3451    2.8044   -1.8042 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 37 42  1  0  0  0
 38 39  1  0  0  0
 38 44  1  0  0  0
 38 45  1  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 41 48  1  0  0  0
 41 49  1  0  0  0
M  END
> <s_m_entry_id>
7449

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34120.7128579801

> <r_psp_Prime_Solv_GB>
-5187.37389642401

> <r_psp_Prime_Coulomb>
-26465.1726580458

> <r_psp_Prime_vdW>
-4059.94346514824

> <r_psp_Prime_Covalent>
4413.39556390151

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.25540306337

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.11046521269

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.226944443852

> <r_psp_Prime_Bond_SGB>
49979.5114062208

> <r_psp_Prime_Angle_Covalent>
2222.94902670965

> <r_psp_Prime_Angle_SGB>
-21651.8168427767

> <r_psp_Prime_Torsion_Covalent>
1723.21959274801

> <r_psp_Prime_NB14_LJ>
4237.83708617684

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25557.952648434

> <r_psp_Prime_NB14_SGB>
-15626.1712762233

> <r_psp_Prime_NBShort_LJ>
-7882.9666988727

> <r_psp_Prime_NBShort_Lipo>
-2175.25540306337

> <r_psp_Prime_NBShort_Elec>
-53041.2284972426

> <r_psp_Prime_NBShort_SGB>
18022.2384314355

> <r_psp_Prime_NBLong_LJ>
-414.813852452374

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.10319076281

> <r_psp_Prime_NBLong_SGB>
-1162.09469227679

> <r_psp_Prime_Self_SGB>
-34749.0409228036

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
373

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIMl0xT1tDSDJdW0NIMl1bQ0BASF0xW05IXWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
31.136947

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,26943168-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1606

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.52443884939318

> <r_i_glide_ligand_efficiency>
-0.355184952058049

> <r_i_glide_ligand_efficiency_sa>
-1.02453068788542

> <r_i_glide_ligand_efficiency_ln>
-2.04028937767019

> <r_i_glide_gscore>
-8.52443884939318

> <r_i_glide_evdw>
-46.8255920410156

> <r_i_glide_ecoul>
-0.724315285682678

> <r_i_glide_energy>
-47.5499073266983

> <r_i_glide_einternal>
2.52192425727844

> <r_i_glide_emodel>
-69.7834001335004

> <i_i_glide_confnum>
245

> <i_i_glide_posenum>
361

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
26943168

> <s_rge_R1_s_m_title>
26943168

> <s_rge_R1_s_m_entry_id>
17316

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.682

> <s_rge_R1_s_m_smiles>
[*]NC1CCOC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
552

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
682

> <r_rge_R1_r_sd_MW>
87.1204

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
35.25

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.8688

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NC1CCOC1

> <i_rge_R1_i_sd_canvasUID>
623

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NC1CCOC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
c7b756c6c4d18b93016e6a876ba6e5acb06a3eb5d79f7171c22dbb33

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-45.1770413514969

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.81166582991136

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.21833411106581

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0128601295085673

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.1487115405043

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
29.4123338850386

> <r_psp_MMGBSA_dG_Bind_vdW>
-48.8344718475878

> <r_psp_Lig_Strain_Energy>
3.32418429424141

> <r_psp_Lig_Strain_Coulomb>
-0.64691600233931

> <r_psp_Lig_Strain_Covalent>
3.21853497917946

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0816158203967987

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.206855849361801

> <r_psp_Lig_Strain_vdW>
0.46409364764267

> <r_psp_Ligand_Energy>
19.7152241051686

> <r_psp_Ligand_Coulomb>
-0.445178272860023

> <r_psp_Ligand_Covalent>
19.7707039690349

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.58205918538391

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.234449946463

> <r_psp_Ligand_vdW>
12.2062075408407

> <r_psp_Complex_Energy>
-34120.7128579801

> <r_psp_Complex_Coulomb>
-26465.1726580458

> <r_psp_Complex_Covalent>
4413.39556390151

> <r_psp_Complex_Hbond>
-550.11046521269

> <r_psp_Complex_Lipo>
-2175.25540306337

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.37389642401

> <r_psp_Complex_vdW>
-4059.94346514824

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.5012256456903

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.16474982761429

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0128601295083399

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.2303273608964

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
29.2054780356784

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.2985654952349

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.88237672297904

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.82356508446856

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.8129390347598

> <r_i_glide_lipo>
-4.8425316821828

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.10731549575825

> <r_i_glide_erotb>
0.875335223451053

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1031

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   327.425

> <r_qp_dipole>
     4.532

> <r_qp_SASA>
   618.481

> <r_qp_FOSA>
   397.641

> <r_qp_FISA>
    57.668

> <r_qp_PISA>
   163.172

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1086.164

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0189109

> <r_qp_ACxDN^.5/SA>
   0.0096037

> <r_qp_glob>
   0.8262328

> <r_qp_QPpolrz>
    36.304

> <r_qp_QPlogPC16>
    10.297

> <r_qp_QPlogPoct>
    16.823

> <r_qp_QPlogPw>
     8.894

> <r_qp_QPlogPo/w>
     3.427

> <r_qp_QPlogS>
    -4.024

> <r_qp_CIQPlogS>
    -3.614

> <r_qp_QPlogHERG>
    -5.848

> <r_qp_QPPCaco>
   701.350

> <r_qp_QPlogBB>
     0.158

> <r_qp_QPPMDCK>
   372.996

> <r_qp_QPlogKp>
    -3.686

> <r_qp_IP(eV)>
     7.429

> <r_qp_EA(eV)>
     0.231

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.525

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    69.326

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00637765488739319

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,27335838
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
   -3.3456   -1.3158    0.5162 C   0  0  0  0  0  0
   -2.1962   -0.5385    0.3356 C   0  0  0  0  0  0
   -0.9070   -1.1105    0.1263 C   0  0  0  0  0  0
   -0.7998   -2.5130    0.0892 C   0  0  0  0  0  0
   -1.9434   -3.2893    0.2674 C   0  0  0  0  0  0
   -3.1866   -2.7005    0.4777 C   0  0  0  0  0  0
    0.0214   -0.0102   -0.0025 C   0  0  0  0  0  0
   -0.7162    1.1736    0.0878 C   0  0  0  0  0  0
   -2.0293    0.8277    0.3155 N   0  0  0  0  0  0
   -0.2895    2.5549    0.0552 C   0  0  0  0  0  0
    0.9835    2.7443   -0.3397 N   0  0  0  0  0  0
   -1.0570    3.4719    0.3558 O   0  0  0  0  0  0
    1.6764    4.0311   -0.4288 C   0  0  0  0  0  0
    1.9114    4.7469    0.9291 C   0  0  0  0  0  0
    2.6864    6.0732    0.8033 C   0  0  0  0  0  0
    3.9863    5.9145   -0.0010 C   0  0  0  0  0  0
    3.7121    5.3092   -1.3871 C   0  0  0  0  0  0
    2.9550    3.9693   -1.2996 C   0  0  0  0  0  0
   -4.3172   -0.8720    0.6767 H   0  0  0  0  0  0
    0.1501   -2.9969   -0.0769 H   0  0  0  0  0  0
   -1.8643   -4.3663    0.2414 H   0  0  0  0  0  0
   -4.0514   -3.3335    0.6121 H   0  0  0  0  0  0
   -2.7470    1.5274    0.4393 H   0  0  0  0  0  0
    1.5523    1.9244   -0.4964 H   0  0  0  0  0  0
    1.0068    4.6920   -0.9853 H   0  0  0  0  0  0
    0.9625    4.9393    1.4310 H   0  0  0  0  0  0
    2.4837    4.0851    1.5812 H   0  0  0  0  0  0
    2.0510    6.8172    0.3200 H   0  0  0  0  0  0
    2.9099    6.4663    1.7958 H   0  0  0  0  0  0
    4.4773    6.8824   -0.1084 H   0  0  0  0  0  0
    4.6819    5.2776    0.5479 H   0  0  0  0  0  0
    3.1293    6.0153   -1.9806 H   0  0  0  0  0  0
    4.6522    5.1686   -1.9221 H   0  0  0  0  0  0
    3.6365    3.2328   -0.8718 H   0  0  0  0  0  0
    2.7105    3.6269   -2.3062 H   0  0  0  0  0  0
    4.9331   -2.3576    2.2256 N   0  0  0  0  0  0
    4.3059   -1.5591    1.6707 C   0  0  0  0  0  0
    3.5078   -0.5431    0.9646 C   0  0  0  0  0  0
    2.0766   -1.0170    0.6310 C   0  0  0  0  0  0
    1.3805   -0.0792   -0.1898 O   0  0  0  0  0  0
    4.2263    0.3818    0.0048 C   0  0  0  0  0  0
    3.7272    0.9072    1.3345 C   0  0  0  0  0  0
    2.1380   -1.9611    0.0896 H   0  0  0  0  0  0
    1.5487   -1.2184    1.5666 H   0  0  0  0  0  0
    5.3008    0.2626   -0.1362 H   0  0  0  0  0  0
    3.7240    0.7065   -0.9069 H   0  0  0  0  0  0
    2.8755    1.5864    1.3466 H   0  0  0  0  0  0
    4.4585    1.1480    2.1065 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  3  0  0  0
 37 38  1  0  0  0
 38 42  1  0  0  0
 38 39  1  0  0  0
 38 41  1  0  0  0
 39 40  1  0  0  0
 39 43  1  0  0  0
 39 44  1  0  0  0
 41 42  1  0  0  0
 41 45  1  0  0  0
 41 46  1  0  0  0
 42 47  1  0  0  0
 42 48  1  0  0  0
M  END
> <s_m_entry_id>
7432

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34105.8205466864

> <r_psp_Prime_Solv_GB>
-5200.59346148092

> <r_psp_Prime_Coulomb>
-26452.5303024049

> <r_psp_Prime_vdW>
-4054.45240438376

> <r_psp_Prime_Covalent>
4424.01482949877

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.90899691809

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.097677009956

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.632300433391

> <r_psp_Prime_Bond_SGB>
49962.8354062743

> <r_psp_Prime_Angle_Covalent>
2225.94739420817

> <r_psp_Prime_Angle_SGB>
-21643.5099038413

> <r_psp_Prime_Torsion_Covalent>
1730.43513485721

> <r_psp_Prime_NB14_LJ>
4237.52456717806

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25599.5118558025

> <r_psp_Prime_NB14_SGB>
-15626.385276798

> <r_psp_Prime_NBShort_LJ>
-7877.17993698976

> <r_psp_Prime_NBShort_Lipo>
-2175.90899691809

> <r_psp_Prime_NBShort_Elec>
-53069.7564418347

> <r_psp_Prime_NBShort_SGB>
18016.6398667439

> <r_psp_Prime_NBLong_LJ>
-414.797034572069

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.71428362734

> <r_psp_Prime_NBLong_SGB>
-1173.04922384465

> <r_psp_Prime_Self_SGB>
-34737.1243300152

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
356

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE9bQ0gyXUMzKEMjTilbQ0gyXVtDSDJdMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
38.496283

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,27335838-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
754

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-7.84182414869904

> <r_i_glide_ligand_efficiency>
-0.313672965947962

> <r_i_glide_ligand_efficiency_sa>
-0.917185315445578

> <r_i_glide_ligand_efficiency_ln>
-1.85874732374803

> <r_i_glide_gscore>
-7.84182414869904

> <r_i_glide_evdw>
-46.3274192810059

> <r_i_glide_ecoul>
0.440962821245193

> <r_i_glide_energy>
-45.8864564597607

> <r_i_glide_einternal>
3.76648187637329

> <r_i_glide_emodel>
-64.4094381794843

> <i_i_glide_confnum>
55

> <i_i_glide_posenum>
28

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
27335838

> <s_rge_R1_s_m_title>
27335838

> <s_rge_R1_s_m_entry_id>
16541

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.306

> <s_rge_R1_s_m_smiles>
[*]OCC1(C#N)CC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
221

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
306

> <r_rge_R1_r_sd_MW>
97.1152

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
44.02

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.1286

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
N#CC1(CO)CC1

> <i_rge_R1_i_sd_canvasUID>
251

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
N#CC1(CO)CC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
83b02d8d8a93593e0b2a6e48289de98eec62efe3661226b003f03b97

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-39.6428858179352

> <r_psp_MMGBSA_dG_Bind_Coulomb>
3.92580770616041

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.47116478796852

> <r_psp_MMGBSA_dG_Bind_Hbond>
-7.19267753765962e-005

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.1235056516562

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
13.6030654365604

> <r_psp_MMGBSA_dG_Bind_vdW>
-41.5193461700987

> <r_psp_Lig_Strain_Energy>
11.4777471044964

> <r_psp_Lig_Strain_Coulomb>
1.24413775871023

> <r_psp_Lig_Strain_Covalent>
5.47136565608022

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
1.20699538913422

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.408708318980715

> <r_psp_Lig_Strain_vdW>
3.14653998159104

> <r_psp_Ligand_Energy>
29.0733798653283

> <r_psp_Ligand_Coulomb>
2.4597038319446

> <r_psp_Ligand_Covalent>
28.1371388893949

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-4.26085892895046

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-7.64474655488658

> <r_psp_Ligand_vdW>
10.3821426278259

> <r_psp_Complex_Energy>
-34105.8205466864

> <r_psp_Complex_Coulomb>
-26452.5303024049

> <r_psp_Complex_Covalent>
4424.01482949877

> <r_psp_Complex_Hbond>
-550.097677009956

> <r_psp_Complex_Lipo>
-2175.90899691809

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5200.59346148092

> <r_psp_Complex_vdW>
-4054.45240438376

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-51.1206329223787

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
2.68166994741114

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-7.19267751492225e-005

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.3305010407853

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
13.1943571175816

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-44.6658861516944

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.58571543271741

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.37857314907611

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.39655194027277

> <r_i_glide_lipo>
-4.18492442020196

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.40267032840138

> <r_i_glide_erotb>
0.995997140767816

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2007

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   337.421

> <r_qp_dipole>
     2.641

> <r_qp_SASA>
   613.454

> <r_qp_FOSA>
   300.316

> <r_qp_FISA>
   133.968

> <r_qp_PISA>
   179.170

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1111.722

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.0062756

> <r_qp_ACxDN^.5/SA>
   0.0109503

> <r_qp_glob>
   0.8460202

> <r_qp_QPpolrz>
    36.196

> <r_qp_QPlogPC16>
    11.217

> <r_qp_QPlogPoct>
    17.327

> <r_qp_QPlogPw>
     9.610

> <r_qp_QPlogPo/w>
     3.403

> <r_qp_QPlogS>
    -5.670

> <r_qp_CIQPlogS>
    -5.428

> <r_qp_QPlogHERG>
    -4.878

> <r_qp_QPPCaco>
   531.473

> <r_qp_QPlogBB>
    -1.046

> <r_qp_QPPMDCK>
   249.820

> <r_qp_QPlogKp>
    -2.781

> <r_qp_IP(eV)>
     8.508

> <r_qp_EA(eV)>
     0.671

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.425

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    95.654

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    79.092

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00119459935741236

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,28145178
                    3D
 Structure written by MMmdl.
 52 55  0  0  1  0            999 V2000
   -3.4112    1.6849    0.0040 C   0  0  0  0  0  0
   -2.3178    0.8118    0.0129 C   0  0  0  0  0  0
   -0.9650    1.2651    0.0073 C   0  0  0  0  0  0
   -0.7394    2.6566   -0.0076 C   0  0  0  0  0  0
   -1.8262    3.5287   -0.0158 C   0  0  0  0  0  0
   -3.1320    3.0500   -0.0102 C   0  0  0  0  0  0
   -0.1258    0.0834    0.0204 C   0  0  0  0  0  0
   -0.9755   -1.0286    0.0292 C   0  0  0  0  0  0
   -2.2734   -0.5617    0.0290 N   0  0  0  0  0  0
   -0.6285   -2.4396    0.0564 C   0  0  0  0  0  0
   -1.6724   -3.2920   -0.0097 N   0  0  0  0  0  0
    0.5449   -2.8102    0.1223 O   0  0  0  0  0  0
   -1.5879   -4.7538    0.0167 C   0  0  0  0  0  0
   -1.1344   -5.3599    1.3719 C   0  0  0  0  0  0
   -1.1003   -6.9007    1.3783 C   0  0  0  0  0  0
   -2.4170   -7.5165    0.8779 C   0  0  0  0  0  0
   -2.7877   -6.9828   -0.5153 C   0  0  0  0  0  0
   -2.8519   -5.4429   -0.5525 C   0  0  0  0  0  0
   -4.4301    1.3264    0.0087 H   0  0  0  0  0  0
    0.2581    3.0657   -0.0125 H   0  0  0  0  0  0
   -1.6529    4.5950   -0.0263 H   0  0  0  0  0  0
   -3.9504    3.7550   -0.0162 H   0  0  0  0  0  0
   -3.0645   -1.1885    0.0394 H   0  0  0  0  0  0
   -2.6046   -2.9070    0.0133 H   0  0  0  0  0  0
   -0.7992   -5.0214   -0.6913 H   0  0  0  0  0  0
   -0.1489   -4.9835    1.6492 H   0  0  0  0  0  0
   -1.8257   -5.0353    2.1512 H   0  0  0  0  0  0
   -0.2788   -7.2445    0.7477 H   0  0  0  0  0  0
   -0.8800   -7.2614    2.3838 H   0  0  0  0  0  0
   -2.3319   -8.6035    0.8491 H   0  0  0  0  0  0
   -3.2189   -7.2910    1.5826 H   0  0  0  0  0  0
   -2.0526   -7.3310   -1.2427 H   0  0  0  0  0  0
   -3.7448   -7.4008   -0.8298 H   0  0  0  0  0  0
   -3.7179   -5.1315    0.0341 H   0  0  0  0  0  0
   -3.0307   -5.1153   -1.5779 H   0  0  0  0  0  0
    1.2518    0.0826    0.0222 N   0  0  0  0  0  0
    2.1654    1.2161    0.0319 C   0  0  0  0  0  0
    3.6696    0.8403    0.0286 C   0  0  0  0  0  0
    4.5442    2.1107    0.0469 C   0  0  0  0  0  0
    4.1109   -0.2029    1.0740 C   0  0  0  0  0  0
    4.6934   -1.0608    0.0018 O   0  0  0  0  0  0
    4.1100   -0.1735   -1.0455 C   0  0  0  0  0  0
    1.7433   -0.8005    0.0305 H   0  0  0  0  0  0
    1.9548    1.8297   -0.8448 H   0  0  0  0  0  0
    1.9520    1.8173    0.9166 H   0  0  0  0  0  0
    5.6088    1.8717    0.0420 H   0  0  0  0  0  0
    4.3491    2.7103    0.9368 H   0  0  0  0  0  0
    4.3469    2.7376   -0.8234 H   0  0  0  0  0  0
    4.8993    0.1043    1.7630 H   0  0  0  0  0  0
    3.3205   -0.7699    1.5686 H   0  0  0  0  0  0
    3.3187   -0.7260   -1.5545 H   0  0  0  0  0  0
    4.8972    0.1529   -1.7268 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 42  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
 41 42  1  0  0  0
 42 51  1  0  0  0
 42 52  1  0  0  0
M  END
> <s_m_entry_id>
7592

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34096.7206494172

> <r_psp_Prime_Solv_GB>
-5187.26076531457

> <r_psp_Prime_Coulomb>
-26455.9221073703

> <r_psp_Prime_vdW>
-4048.74952993816

> <r_psp_Prime_Covalent>
4418.89726788911

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.30158547192

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.131395223792

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.855460264982

> <r_psp_Prime_Bond_SGB>
49975.8555087956

> <r_psp_Prime_Angle_Covalent>
2226.02183151559

> <r_psp_Prime_Angle_SGB>
-21647.6228806122

> <r_psp_Prime_Torsion_Covalent>
1726.01997610853

> <r_psp_Prime_NB14_LJ>
4243.0100712638

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25574.7685194279

> <r_psp_Prime_NB14_SGB>
-15626.8249842529

> <r_psp_Prime_NBShort_LJ>
-7876.73527560826

> <r_psp_Prime_NBShort_Lipo>
-2177.30158547192

> <r_psp_Prime_NBShort_Elec>
-53049.3863562695

> <r_psp_Prime_NBShort_SGB>
18020.85259318

> <r_psp_Prime_NBLong_LJ>
-415.024325593712

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.69572947124

> <r_psp_Prime_NBLong_SGB>
-1162.77149903641

> <r_psp_Prime_Self_SGB>
-34746.7495033886

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
516

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIMl0xT1tDSDJdQzEoW0NIM10pW0NIMl1bTkhdYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
38.267277

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,28145178-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
762

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-6.76089834832941

> <r_i_glide_ligand_efficiency>
-0.270435933933176

> <r_i_glide_ligand_efficiency_sa>
-0.790759467022318

> <r_i_glide_ligand_efficiency_ln>
-1.60253551632813

> <r_i_glide_gscore>
-6.76089834832941

> <r_i_glide_evdw>
-30.1519680023193

> <r_i_glide_ecoul>
-0.92014354467392

> <r_i_glide_energy>
-31.0721115469933

> <r_i_glide_einternal>
3.70170378684998

> <r_i_glide_emodel>
-36.7245206432231

> <i_i_glide_confnum>
98

> <i_i_glide_posenum>
305

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
28145178

> <s_rge_R1_s_m_title>
28145178

> <s_rge_R1_s_m_entry_id>
16546

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.309

> <s_rge_R1_s_m_smiles>
[*]NCC1(C)COC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
224

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
309

> <r_rge_R1_r_sd_MW>
101.1469

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
35.25

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.597

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NCC1(C)COC1

> <i_rge_R1_i_sd_canvasUID>
254

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NCC1(C)COC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
00505e36163dba23979d38159a7f875f939c59bac2678782285c9416

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-33.8879245470234

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.16629873476631

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.63183562681297

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0337901406112451

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.8655515440591

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.6689810764592

> <r_psp_MMGBSA_dG_Bind_vdW>
-39.1231008307832

> <r_psp_Lig_Strain_Energy>
10.6050050529565

> <r_psp_Lig_Strain_Coulomb>
1.86220795111196

> <r_psp_Lig_Strain_Covalent>
4.63203649492377

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.303494734942193

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.204483915079066

> <r_psp_Lig_Strain_vdW>
4.6187392569421

> <r_psp_Ligand_Energy>
32.4183158636111

> <r_psp_Ligand_Coulomb>
6.16000530743077

> <r_psp_Ligand_Covalent>
23.8589064408864

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.91140159037831

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.37796602843753

> <r_psp_Ligand_vdW>
13.6887717341097

> <r_psp_Complex_Energy>
-34096.7206494172

> <r_psp_Complex_Coulomb>
-26455.9221073703

> <r_psp_Complex_Covalent>
4418.89726788911

> <r_psp_Complex_Hbond>
-550.131395223792

> <r_psp_Complex_Lipo>
-2177.30158547192

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.26076531457

> <r_psp_Complex_vdW>
-4048.74952993816

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-44.4929295999318

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.02850668591782

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0337901406110177

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.5620568091122

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.8734649915405

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-43.74184008773

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.35551698188094

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.03327547282141

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.03245365679425

> <r_i_glide_lipo>
-4.08792492123709

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.00260096469273

> <r_i_glide_erotb>
0.975247469417461

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2415

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   341.452

> <r_qp_dipole>
     5.283

> <r_qp_SASA>
   642.548

> <r_qp_FOSA>
   422.446

> <r_qp_FISA>
    46.993

> <r_qp_PISA>
   173.109

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1143.874

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0243967

> <r_qp_ACxDN^.5/SA>
   0.0099043

> <r_qp_glob>
   0.8232123

> <r_qp_QPpolrz>
    38.067

> <r_qp_QPlogPC16>
    10.842

> <r_qp_QPlogPoct>
    17.612

> <r_qp_QPlogPw>
     9.021

> <r_qp_QPlogPo/w>
     3.756

> <r_qp_QPlogS>
    -4.191

> <r_qp_CIQPlogS>
    -3.550

> <r_qp_QPlogHERG>
    -5.944

> <r_qp_QPPCaco>
   885.460

> <r_qp_QPlogBB>
     0.198

> <r_qp_QPPMDCK>
   479.872

> <r_qp_QPlogKp>
    -3.358

> <r_qp_IP(eV)>
     7.416

> <r_qp_EA(eV)>
     0.234

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.583

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    69.504

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00964743686166921

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,28145178
                    3D
 Structure written by MMmdl.
 53 56  0  0  1  0            999 V2000
   -3.4063    1.6362   -0.1384 C   0  0  0  0  0  0
   -2.3264    0.7478   -0.0917 C   0  0  0  0  0  0
   -0.9743    1.1843   -0.0198 C   0  0  0  0  0  0
   -0.7220    2.5678   -0.0048 C   0  0  0  0  0  0
   -1.7937    3.4575   -0.0514 C   0  0  0  0  0  0
   -3.1060    2.9979   -0.1156 C   0  0  0  0  0  0
   -0.1323    0.0133    0.0188 C   0  0  0  0  0  0
   -0.9912   -1.0956   -0.0467 C   0  0  0  0  0  0
   -2.2870   -0.6243   -0.1082 N   0  0  0  0  0  0
   -0.6570   -2.5100   -0.0749 C   0  0  0  0  0  0
   -1.7100   -3.3524   -0.0328 N   0  0  0  0  0  0
    0.5125   -2.8959   -0.1132 O   0  0  0  0  0  0
   -1.6398   -4.8147   -0.0702 C   0  0  0  0  0  0
   -2.9000   -5.4940    0.5182 C   0  0  0  0  0  0
   -2.8566   -7.0338    0.4620 C   0  0  0  0  0  0
   -2.5265   -7.5550   -0.9459 C   0  0  0  0  0  0
   -1.2128   -6.9519   -1.4693 C   0  0  0  0  0  0
   -1.2230   -5.4107   -1.4414 C   0  0  0  0  0  0
   -4.4289    1.2926   -0.1921 H   0  0  0  0  0  0
    0.2891    2.9443    0.0452 H   0  0  0  0  0  0
   -1.6035    4.5208   -0.0379 H   0  0  0  0  0  0
   -3.9126    3.7156   -0.1511 H   0  0  0  0  0  0
   -3.0789   -1.2478   -0.1646 H   0  0  0  0  0  0
   -2.6388   -2.9596   -0.0652 H   0  0  0  0  0  0
   -0.8408   -5.1005    0.6190 H   0  0  0  0  0  0
   -3.0518   -5.1765    1.5510 H   0  0  0  0  0  0
   -3.7743   -5.1646   -0.0458 H   0  0  0  0  0  0
   -2.1088   -7.4001    1.1672 H   0  0  0  0  0  0
   -3.8113   -7.4432    0.7949 H   0  0  0  0  0  0
   -2.4564   -8.6433   -0.9326 H   0  0  0  0  0  0
   -3.3414   -7.3096   -1.6289 H   0  0  0  0  0  0
   -0.3818   -7.3170   -0.8640 H   0  0  0  0  0  0
   -1.0232   -7.3021   -2.4848 H   0  0  0  0  0  0
   -1.9261   -5.0664   -2.2018 H   0  0  0  0  0  0
   -0.2385   -5.0439   -1.7343 H   0  0  0  0  0  0
    4.0810   -1.3924    0.8639 N   0  3  0  0  0  0
    3.5781   -0.0670    1.4583 C   0  0  0  0  0  0
    2.0236    0.0050    1.5200 C   0  0  0  0  0  0
    1.3922    0.0456    0.0898 C   0  0  0  0  0  0
    1.5630    1.1267    2.4748 C   0  0  0  0  0  0
    1.2902    0.1275    3.5458 O   0  0  0  0  0  0
    1.4092   -0.9735    2.5497 C   0  0  0  0  0  0
    5.0907   -1.4054    0.8424 H   0  0  0  0  0  0
    4.0472   -0.0304    2.4428 H   0  0  0  0  0  0
    4.0145    0.7049    0.8233 H   0  0  0  0  0  0
    1.7890   -0.7717   -0.5097 H   0  0  0  0  0  0
    1.7567    0.9377   -0.4215 H   0  0  0  0  0  0
    2.3274    1.8303    2.8080 H   0  0  0  0  0  0
    0.6199    1.6224    2.2466 H   0  0  0  0  0  0
    0.4025   -1.3420    2.3562 H   0  0  0  0  0  0
    2.0646   -1.7536    2.9395 H   0  0  0  0  0  0
    3.7328   -1.5046   -0.0777 H   0  0  0  0  0  0
    3.7564   -2.1688    1.4225 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 52  1  0  0  0
 36 53  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 42  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 42 50  1  0  0  0
 42 51  1  0  0  0
M  CHG  1  36   1
M  END
> <s_m_entry_id>
7266

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34102.6431117678

> <r_psp_Prime_Solv_GB>
-5255.43369875598

> <r_psp_Prime_Coulomb>
-26402.5707464246

> <r_psp_Prime_vdW>
-4046.47438172528

> <r_psp_Prime_Covalent>
4426.61730838756

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.29261393314

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.236445328792

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.647984891537

> <r_psp_Prime_Bond_SGB>
49970.3801773727

> <r_psp_Prime_Angle_Covalent>
2232.71985153194

> <r_psp_Prime_Angle_SGB>
-21649.8886539809

> <r_psp_Prime_Torsion_Covalent>
1725.24947196409

> <r_psp_Prime_NB14_LJ>
4242.57177878516

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25579.9555569175

> <r_psp_Prime_NB14_SGB>
-15625.5066718746

> <r_psp_Prime_NBShort_LJ>
-7874.02543683693

> <r_psp_Prime_NBShort_Lipo>
-2178.29261393314

> <r_psp_Prime_NBShort_Elec>
-53038.3427965903

> <r_psp_Prime_NBShort_SGB>
17998.8338992555

> <r_psp_Prime_NBLong_LJ>
-415.020723673505

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1055.81649324819

> <r_psp_Prime_NBLong_SGB>
-1207.66286022776

> <r_psp_Prime_Self_SGB>
-34741.5895893009

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
190

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdQzMoW0NIMl1bTkgyXSlbQ0gyXU9bQ0gyXTMpYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0020

> <r_epik_Ionization_Penalty_Charging>
  0.0020

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.00198349371836833

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
39.385542

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,28145178-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
763

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.07076543895809

> <r_i_glide_ligand_efficiency>
-0.322830617558323

> <r_i_glide_ligand_efficiency_sa>
-0.943962451165919

> <r_i_glide_ligand_efficiency_ln>
-1.91301327035626

> <r_i_glide_gscore>
-8.07076543895809

> <r_i_glide_evdw>
-38.398681640625

> <r_i_glide_ecoul>
-0.667161881923676

> <r_i_glide_energy>
-39.0658435225487

> <r_i_glide_einternal>
6.95339632034302

> <r_i_glide_emodel>
-52.5834099230271

> <i_i_glide_confnum>
152

> <i_i_glide_posenum>
17

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
28145178

> <s_rge_R1_s_m_title>
28145178

> <s_rge_R1_s_m_entry_id>
16547

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.309

> <s_rge_R1_s_m_smiles>
[*]CC1(CN)COC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
224

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
309

> <r_rge_R1_r_sd_MW>
101.1469

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
35.25

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.597

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NCC1(C)COC1

> <i_rge_R1_i_sd_canvasUID>
254

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NCC1(C)COC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
8af5fcf0d7365aa99c7f6c50dcaa81de4681c6f2496a9f58ed0ad05a

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-33.9067560770563

> <r_psp_MMGBSA_dG_Bind_Coulomb>
43.228904119238

> <r_psp_MMGBSA_dG_Bind_Covalent>
10.0322309137791

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.138840245611505

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.9203137491081

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-25.4362687854082

> <r_psp_MMGBSA_dG_Bind_vdW>
-35.6724683298494

> <r_psp_Lig_Strain_Energy>
19.9804240122191

> <r_psp_Lig_Strain_Coulomb>
0.652132319381369

> <r_psp_Lig_Strain_Covalent>
10.0324317818925

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.117682932136525

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
1.11477593983346

> <r_psp_Lig_Strain_vdW>
8.06340103897524

> <r_psp_Ligand_Energy>
26.5146850430361

> <r_psp_Ligand_Coulomb>
13.1161633991289

> <r_psp_Ligand_Covalent>
26.1785516523761

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.8476678465494

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-23.4456496079787

> <r_psp_Ligand_vdW>
12.5132874460592

> <r_psp_Complex_Energy>
-34102.6431117678

> <r_psp_Complex_Coulomb>
-26402.5707464246

> <r_psp_Complex_Covalent>
4426.61730838756

> <r_psp_Complex_Hbond>
-550.236445328792

> <r_psp_Complex_Lipo>
-2178.29261393314

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5255.43369875598

> <r_psp_Complex_vdW>
-4046.47438172528

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-53.887180089223

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
42.5767717998169

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.138840245611277

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.0379966812397

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-26.5510447252391

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-43.7358693688293

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.35627024308225

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.03440536462338

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.03691729374746

> <r_i_glide_lipo>
-4.84477622201925

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.01444911372787

> <r_i_glide_erotb>
0.808468261108831

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1770

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   341.452

> <r_qp_dipole>
     8.280

> <r_qp_SASA>
   601.835

> <r_qp_FOSA>
   354.169

> <r_qp_FISA>
    85.371

> <r_qp_PISA>
   162.295

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1098.332

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0624277

> <r_qp_ACxDN^.5/SA>
   0.0129508

> <r_qp_glob>
   0.8554145

> <r_qp_QPpolrz>
    35.499

> <r_qp_QPlogPC16>
    10.876

> <r_qp_QPlogPoct>
    18.932

> <r_qp_QPlogPw>
    10.355

> <r_qp_QPlogPo/w>
     3.016

> <r_qp_QPlogS>
    -3.159

> <r_qp_CIQPlogS>
    -3.447

> <r_qp_QPlogHERG>
    -5.372

> <r_qp_QPPCaco>
   383.022

> <r_qp_QPlogBB>
    -0.177

> <r_qp_QPPMDCK>
   193.974

> <r_qp_QPlogKp>
    -4.008

> <r_qp_IP(eV)>
     8.581

> <r_qp_EA(eV)>
     0.626

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.355

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    90.840

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    82.786

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0232475939162105

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,28202185
                    3D
 Structure written by MMmdl.
 49 52  0  0  1  0            999 V2000
   -3.4062    1.6882    0.0070 C   0  0  0  0  0  0
   -2.3054    0.8247   -0.0146 C   0  0  0  0  0  0
   -0.9566    1.2894    0.0031 C   0  0  0  0  0  0
   -0.7430    2.6822    0.0444 C   0  0  0  0  0  0
   -1.8370    3.5448    0.0655 C   0  0  0  0  0  0
   -3.1386    3.0554    0.0473 C   0  0  0  0  0  0
   -0.1070    0.1155   -0.0302 C   0  0  0  0  0  0
   -0.9471   -1.0037   -0.0578 C   0  0  0  0  0  0
   -2.2489   -0.5478   -0.0563 N   0  0  0  0  0  0
   -0.5885   -2.4110   -0.1168 C   0  0  0  0  0  0
   -1.6203   -3.2740   -0.0108 N   0  0  0  0  0  0
    0.5837   -2.7701   -0.2410 O   0  0  0  0  0  0
   -1.5252   -4.7347   -0.0558 C   0  0  0  0  0  0
   -2.7581   -5.4380    0.5619 C   0  0  0  0  0  0
   -2.6900   -6.9767    0.5018 C   0  0  0  0  0  0
   -2.3798   -7.4914   -0.9129 C   0  0  0  0  0  0
   -1.0882   -6.8652   -1.4623 C   0  0  0  0  0  0
   -1.1260   -5.3244   -1.4355 C   0  0  0  0  0  0
   -4.4219    1.3214   -0.0072 H   0  0  0  0  0  0
    0.2509    3.0995    0.0600 H   0  0  0  0  0  0
   -1.6719    4.6119    0.0972 H   0  0  0  0  0  0
   -3.9629    3.7534    0.0646 H   0  0  0  0  0  0
   -3.0345   -1.1809   -0.0830 H   0  0  0  0  0  0
   -2.5556   -2.8972    0.0168 H   0  0  0  0  0  0
   -0.7044   -5.0046    0.6140 H   0  0  0  0  0  0
   -2.8900   -5.1252    1.5988 H   0  0  0  0  0  0
   -3.6516   -5.1235    0.0200 H   0  0  0  0  0  0
   -1.9222   -7.3307    1.1914 H   0  0  0  0  0  0
   -3.6308   -7.4027    0.8528 H   0  0  0  0  0  0
   -2.2898   -8.5784   -0.9010 H   0  0  0  0  0  0
   -3.2124   -7.2606   -1.5791 H   0  0  0  0  0  0
   -0.2389   -7.2146   -0.8731 H   0  0  0  0  0  0
   -0.9120   -7.2134   -2.4807 H   0  0  0  0  0  0
   -1.8493   -4.9930   -2.1823 H   0  0  0  0  0  0
   -0.1533   -4.9421   -1.7479 H   0  0  0  0  0  0
    1.2710    0.1263   -0.0295 N   0  0  0  0  0  0
    2.1753    1.2620    0.0053 C   0  0  0  0  0  0
    3.6207    0.8253   -0.0011 C   0  0  0  0  0  0
    4.5282    0.5959    1.0279 C   0  0  0  0  0  0
    5.7466    0.1976    0.4674 C   0  0  0  0  0  0
    5.5810    0.1868   -0.9068 C   0  0  0  0  0  0
    4.2915    0.5682   -1.1728 N   0  0  0  0  0  0
    3.8897    0.6468   -2.0962 H   0  0  0  0  0  0
    1.7699   -0.7525   -0.0445 H   0  0  0  0  0  0
    1.9582    1.9160   -0.8399 H   0  0  0  0  0  0
    1.9579    1.8423    0.9025 H   0  0  0  0  0  0
    4.3239    0.7041    2.0831 H   0  0  0  0  0  0
    6.6477   -0.0550    1.0069 H   0  0  0  0  0  0
    6.2581   -0.0574   -1.7118 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 45  1  0  0  0
 37 46  1  0  0  0
 38 42  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 39 47  1  0  0  0
 40 41  2  0  0  0
 40 48  1  0  0  0
 41 42  1  0  0  0
 41 49  1  0  0  0
 42 43  1  0  0  0
M  END
> <s_m_entry_id>
7780

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34109.4729606048

> <r_psp_Prime_Solv_GB>
-5181.05976784277

> <r_psp_Prime_Coulomb>
-26462.2841667974

> <r_psp_Prime_vdW>
-4063.13652822246

> <r_psp_Prime_Covalent>
4419.39291492387

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.0089575171

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.123871918876

> <r_psp_Prime_Packing>
-55.8446916697634

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.255386759009

> <r_psp_Prime_Bond_SGB>
49967.0628773433

> <r_psp_Prime_Angle_Covalent>
2223.93789189775

> <r_psp_Prime_Angle_SGB>
-21645.0300537079

> <r_psp_Prime_Torsion_Covalent>
1728.19963626712

> <r_psp_Prime_NB14_LJ>
4236.79968882766

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25558.6549696895

> <r_psp_Prime_NB14_SGB>
-15619.1789218668

> <r_psp_Prime_NBShort_LJ>
-7885.152928452

> <r_psp_Prime_NBShort_Lipo>
-2176.0089575171

> <r_psp_Prime_NBShort_Elec>
-53038.9627077933

> <r_psp_Prime_NBShort_SGB>
18016.8647835932

> <r_psp_Prime_NBLong_LJ>
-414.783288598118

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.02357130639

> <r_psp_Prime_NBLong_SGB>
-1157.67014912717

> <r_psp_Prime_Self_SGB>
-34743.1083040773

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
704

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W25IXTFbY0hdW2NIXVtjSF1jMVtDSDJdW05IXWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
37.505723

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,28202185-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
764

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.45883190927801

> <r_i_glide_ligand_efficiency>
-0.33835327637112

> <r_i_glide_ligand_efficiency_sa>
-0.989350980830064

> <r_i_glide_ligand_efficiency_ln>
-2.00499665323576

> <r_i_glide_gscore>
-8.45883190927801

> <r_i_glide_evdw>
-48.2199325561523

> <r_i_glide_ecoul>
-1.1979968547821

> <r_i_glide_energy>
-49.4179294109344

> <r_i_glide_einternal>
2.48299074172974

> <r_i_glide_emodel>
-72.3379667869722

> <i_i_glide_confnum>
109

> <i_i_glide_posenum>
80

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
28202185

> <s_rge_R1_s_m_title>
28202185

> <s_rge_R1_s_m_entry_id>
16548

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.310

> <s_rge_R1_s_m_smiles>
[*]NCc1ccc[nH]1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
225

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
310

> <r_rge_R1_r_sd_MW>
96.1304

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
41.81

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.4082

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NCc1ccc[nH]1

> <i_rge_R1_i_sd_canvasUID>
255

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NCc1ccc[nH]1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
f0ac8bdbe08b00b42a7dc2e8a2a758e8472557b25fe370dbd2c46461

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-41.017638162215

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.90065751922884

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.45445994686816

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.02626683569531

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.1485759248353

> <r_psp_MMGBSA_dG_Bind_Packing>
-4.92425544962316e-005

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
36.7184037969146

> <r_psp_MMGBSA_dG_Bind_vdW>
-51.1149523835898

> <r_psp_Lig_Strain_Energy>
3.57302229291938

> <r_psp_Lig_Strain_Coulomb>
1.25860721304739

> <r_psp_Lig_Strain_Covalent>
1.45466081498119

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0484550335162035

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.4649391371984

> <r_psp_Lig_Strain_vdW>
1.37314843560547

> <r_psp_Ligand_Energy>
26.7957182912151

> <r_psp_Ligand_Coulomb>
0.532304664878396

> <r_psp_Ligand_Covalent>
27.531929155597

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.33574925478664

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.2263912770982

> <r_psp_Ligand_vdW>
11.2936250026245

> <r_psp_Complex_Energy>
-34109.4729606048

> <r_psp_Complex_Coulomb>
-26462.2841667974

> <r_psp_Complex_Covalent>
4419.39291492387

> <r_psp_Complex_Hbond>
-550.123871918876

> <r_psp_Complex_Lipo>
-2176.0089575171

> <r_psp_Complex_Packing>
-55.8446916697634

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5181.05976784277

> <r_psp_Complex_vdW>
-4063.13652822246

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-44.5906604550837

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.15926473231593

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0262668356950826

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.100120891314

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-4.92425545459696e-005

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
37.183342934115

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-52.4881008191996

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.6407055264886

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.4610582897329

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.72240944387037

> <r_i_glide_lipo>
-4.97958877070961

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.88971342812377

> <r_i_glide_erotb>
1.0011664455803

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1145

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   336.436

> <r_qp_dipole>
     5.064

> <r_qp_SASA>
   672.548

> <r_qp_FOSA>
   265.854

> <r_qp_FISA>
    85.062

> <r_qp_PISA>
   321.632

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1151.963

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0222615

> <r_qp_ACxDN^.5/SA>
   0.0064384

> <r_qp_glob>
   0.7901947

> <r_qp_QPpolrz>
    39.809

> <r_qp_QPlogPC16>
    12.484

> <r_qp_QPlogPoct>
    18.865

> <r_qp_QPlogPw>
     9.858

> <r_qp_QPlogPo/w>
     4.240

> <r_qp_QPlogS>
    -5.058

> <r_qp_CIQPlogS>
    -4.518

> <r_qp_QPlogHERG>
    -7.187

> <r_qp_QPPCaco>
   385.621

> <r_qp_QPlogBB>
    -0.248

> <r_qp_QPPMDCK>
   195.397

> <r_qp_QPlogKp>
    -3.537

> <r_qp_IP(eV)>
     7.369

> <r_qp_EA(eV)>
     0.201

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.806

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    74.083

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000854898651919525

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,28202185
                    3D
 Structure written by MMmdl.
 50 53  0  0  1  0            999 V2000
   -3.2818    1.8134   -0.2522 C   0  0  0  0  0  0
   -2.2093    0.9159   -0.2061 C   0  0  0  0  0  0
   -0.8516    1.3417   -0.2519 C   0  0  0  0  0  0
   -0.5853    2.7182   -0.3553 C   0  0  0  0  0  0
   -1.6509    3.6151   -0.4027 C   0  0  0  0  0  0
   -2.9686    3.1690   -0.3511 C   0  0  0  0  0  0
   -0.0292    0.1622   -0.1781 C   0  0  0  0  0  0
   -0.8906   -0.9390   -0.1067 C   0  0  0  0  0  0
   -2.1834   -0.4559   -0.1103 N   0  0  0  0  0  0
   -0.5684   -2.3413    0.0650 C   0  0  0  0  0  0
   -1.5519   -3.1974   -0.2791 N   0  0  0  0  0  0
    0.5312   -2.6995    0.4903 O   0  0  0  0  0  0
   -1.4958   -4.6561   -0.1644 C   0  0  0  0  0  0
   -1.5123   -5.1950    1.2911 C   0  0  0  0  0  0
   -1.5086   -6.7337    1.3823 C   0  0  0  0  0  0
   -2.6007   -7.3738    0.5105 C   0  0  0  0  0  0
   -2.4884   -6.9113   -0.9513 C   0  0  0  0  0  0
   -2.5150   -5.3754   -1.0810 C   0  0  0  0  0  0
   -4.3090    1.4810   -0.2151 H   0  0  0  0  0  0
    0.4307    3.0824   -0.3992 H   0  0  0  0  0  0
   -1.4519    4.6741   -0.4821 H   0  0  0  0  0  0
   -3.7696    3.8927   -0.3908 H   0  0  0  0  0  0
   -2.9815   -1.0705   -0.0426 H   0  0  0  0  0  0
   -2.4360   -2.8148   -0.5799 H   0  0  0  0  0  0
   -0.5235   -4.9552   -0.5649 H   0  0  0  0  0  0
   -0.6626   -4.8047    1.8528 H   0  0  0  0  0  0
   -2.4130   -4.8325    1.7893 H   0  0  0  0  0  0
   -0.5324   -7.1094    1.0715 H   0  0  0  0  0  0
   -1.6342   -7.0427    2.4207 H   0  0  0  0  0  0
   -2.5281   -8.4608    0.5625 H   0  0  0  0  0  0
   -3.5848   -7.1140    0.9038 H   0  0  0  0  0  0
   -1.5608   -7.2933   -1.3807 H   0  0  0  0  0  0
   -3.2959   -7.3468   -1.5413 H   0  0  0  0  0  0
   -3.5205   -5.0369   -0.8248 H   0  0  0  0  0  0
   -2.3440   -5.1004   -2.1231 H   0  0  0  0  0  0
    1.6408    0.5831    3.1208 N   0  3  0  0  0  0
    2.0049    1.5587    1.9968 C   0  0  0  0  0  0
    2.2776    0.7556    0.7415 C   0  0  0  0  0  0
    1.4267    0.1544   -0.1911 C   0  0  0  0  0  0
    2.2329   -0.4739   -1.1520 C   0  0  0  0  0  0
    3.5548   -0.2392   -0.8233 C   0  0  0  0  0  0
    3.5639    0.5104    0.3214 N   0  0  0  0  0  0
    4.3975    0.8307    0.7937 H   0  0  0  0  0  0
    1.4480    1.0874    3.9743 H   0  0  0  0  0  0
    1.1381    2.2161    1.9263 H   0  0  0  0  0  0
    2.8583    2.1214    2.3776 H   0  0  0  0  0  0
    1.8804   -1.0364   -2.0043 H   0  0  0  0  0  0
    4.4797   -0.5355   -1.2960 H   0  0  0  0  0  0
    2.4035   -0.0582    3.2859 H   0  0  0  0  0  0
    0.8204    0.0526    2.8634 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 49  1  0  0  0
 36 50  1  0  0  0
 37 38  1  0  0  0
 37 45  1  0  0  0
 37 46  1  0  0  0
 38 42  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 40 41  2  0  0  0
 40 47  1  0  0  0
 41 42  1  0  0  0
 41 48  1  0  0  0
 42 43  1  0  0  0
M  CHG  1  36   1
M  END
> <s_m_entry_id>
7238

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34132.603267147

> <r_psp_Prime_Solv_GB>
-5249.76436333608

> <r_psp_Prime_Coulomb>
-26417.572162967

> <r_psp_Prime_vdW>
-4064.16197124473

> <r_psp_Prime_Covalent>
4421.20353344437

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.8256488317

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.230120224264

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.090720888919

> <r_psp_Prime_Bond_SGB>
49972.8273838051

> <r_psp_Prime_Angle_Covalent>
2225.35259985793

> <r_psp_Prime_Angle_SGB>
-21654.0084051717

> <r_psp_Prime_Torsion_Covalent>
1727.76021269753

> <r_psp_Prime_NB14_LJ>
4236.78564447334

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25571.4580708687

> <r_psp_Prime_NB14_SGB>
-15626.5786908618

> <r_psp_Prime_NBShort_LJ>
-7886.22150394959

> <r_psp_Prime_NBShort_Lipo>
-2175.8256488317

> <r_psp_Prime_NBShort_Elec>
-53043.3397025092

> <r_psp_Prime_NBShort_SGB>
18004.3850446714

> <r_psp_Prime_NBLong_LJ>
-414.72611176848

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1054.30946867343

> <r_psp_Prime_NBLong_SGB>
-1202.46345392046

> <r_psp_Prime_Self_SGB>
-34743.9262418587

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
162

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKGMzW0NIMl1bTkgyXSlbY0hdW2NIXVtuSF0zKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0066

> <r_epik_Ionization_Penalty_Charging>
  0.0066

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.00662929372252809

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
33.74987

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,28202185-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
765

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.09085533955628

> <r_i_glide_ligand_efficiency>
-0.323634213582251

> <r_i_glide_ligand_efficiency_sa>
-0.94631218019172

> <r_i_glide_ligand_efficiency_ln>
-1.91777517884377

> <r_i_glide_gscore>
-8.09085533955628

> <r_i_glide_evdw>
-44.6449317932129

> <r_i_glide_ecoul>
-1.93136477470398

> <r_i_glide_energy>
-46.5762965679169

> <r_i_glide_einternal>
1.99924898147583

> <r_i_glide_emodel>
-68.4205892269998

> <i_i_glide_confnum>
57

> <i_i_glide_posenum>
377

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
28202185

> <s_rge_R1_s_m_title>
28202185

> <s_rge_R1_s_m_entry_id>
16549

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.310

> <s_rge_R1_s_m_smiles>
[*]c1c(CN)[nH]cc1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
225

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
310

> <r_rge_R1_r_sd_MW>
96.1304

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
41.81

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.4082

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NCc1ccc[nH]1

> <i_rge_R1_i_sd_canvasUID>
255

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NCc1ccc[nH]1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
fb80b142e0d2c80ef9125135ed3cd70f46550eb0f11e814de80cc192

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-42.8730421911532

> <r_psp_MMGBSA_dG_Bind_Coulomb>
45.7512655653554

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.35659108332857

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.13251514108299

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.7674486311848

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-19.2729993186431

> <r_psp_MMGBSA_dG_Bind_vdW>
-49.8079357488464

> <r_psp_Lig_Strain_Energy>
5.35677822682416

> <r_psp_Lig_Strain_Coulomb>
-1.62009762732418

> <r_psp_Lig_Strain_Covalent>
4.35679195144129

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0609685570487515

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.101888093004789

> <r_psp_Lig_Strain_vdW>
2.57916436675101

> <r_psp_Ligand_Energy>
5.52081577797142

> <r_psp_Ligand_Coulomb>
-4.40761458938239

> <r_psp_Ligand_Covalent>
26.4404165396335

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.53356786303554

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-23.9395836548496

> <r_psp_Ligand_vdW>
8.96116534560546

> <r_psp_Complex_Energy>
-34132.603267147

> <r_psp_Complex_Coulomb>
-26417.572162967

> <r_psp_Complex_Covalent>
4421.20353344437

> <r_psp_Complex_Hbond>
-550.230120224264

> <r_psp_Complex_Lipo>
-2175.8256488317

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5249.76436333608

> <r_psp_Complex_vdW>
-4064.16197124473

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.2298204179242

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
47.3713631926403

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.132515141082763

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.7064800741309

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-19.3748874116454

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-52.3871001156022

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.71492168764613

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.57238253146919

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.1621958007007

> <r_i_glide_lipo>
-4.10952836148016

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.12329297036859

> <r_i_glide_erotb>
0.663917298158709

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1746

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   336.436

> <r_qp_dipole>
     3.581

> <r_qp_SASA>
   642.149

> <r_qp_FOSA>
   275.784

> <r_qp_FISA>
   119.401

> <r_qp_PISA>
   246.963

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1123.391

> <r_qp_donorHB>
     5.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0114121

> <r_qp_ACxDN^.5/SA>
   0.0121876

> <r_qp_glob>
   0.8138608

> <r_qp_QPpolrz>
    38.594

> <r_qp_QPlogPC16>
    12.357

> <r_qp_QPlogPoct>
    21.912

> <r_qp_QPlogPw>
    13.645

> <r_qp_QPlogPo/w>
     2.897

> <r_qp_QPlogS>
    -3.893

> <r_qp_CIQPlogS>
    -3.896

> <r_qp_QPlogHERG>
    -6.448

> <r_qp_QPPCaco>
   182.187

> <r_qp_QPlogBB>
    -0.481

> <r_qp_QPPMDCK>
    86.883

> <r_qp_QPlogKp>
    -4.529

> <r_qp_IP(eV)>
     8.132

> <r_qp_EA(eV)>
     0.324

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.377

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    84.364

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    89.091

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00127457286187411

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,28288680
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
   -3.2784    1.7267    0.2844 C   0  0  0  0  0  0
   -2.2272    0.8098    0.1746 C   0  0  0  0  0  0
   -0.8610    1.2092    0.1374 C   0  0  0  0  0  0
   -0.5652    2.5815    0.2247 C   0  0  0  0  0  0
   -1.6091    3.4979    0.3368 C   0  0  0  0  0  0
   -2.9353    3.0761    0.3647 C   0  0  0  0  0  0
   -0.0653    0.0132    0.0138 C   0  0  0  0  0  0
   -0.9533   -1.0716    0.0071 C   0  0  0  0  0  0
   -2.2338   -0.5619    0.0807 N   0  0  0  0  0  0
   -0.6767   -2.4852   -0.1601 C   0  0  0  0  0  0
   -1.6477   -3.3099    0.2825 N   0  0  0  0  0  0
    0.3808   -2.8814   -0.6520 O   0  0  0  0  0  0
   -1.6159   -4.7733    0.2362 C   0  0  0  0  0  0
   -2.6128   -5.4304    1.2212 C   0  0  0  0  0  0
   -2.6026   -6.9710    1.1775 C   0  0  0  0  0  0
   -2.7627   -7.5126   -0.2519 C   0  0  0  0  0  0
   -1.6918   -6.9324   -1.1899 C   0  0  0  0  0  0
   -1.6822   -5.3910   -1.1864 C   0  0  0  0  0  0
   -4.3118    1.4128    0.3089 H   0  0  0  0  0  0
    0.4574    2.9286    0.2072 H   0  0  0  0  0  0
   -1.3865    4.5529    0.4037 H   0  0  0  0  0  0
   -3.7192    3.8143    0.4524 H   0  0  0  0  0  0
   -3.0464   -1.1607    0.0619 H   0  0  0  0  0  0
   -2.5096   -2.8998    0.6095 H   0  0  0  0  0  0
   -0.6343   -5.0622    0.6214 H   0  0  0  0  0  0
   -2.4097   -5.0978    2.2403 H   0  0  0  0  0  0
   -3.6224   -5.0969    0.9753 H   0  0  0  0  0  0
   -1.6661   -7.3379    1.6003 H   0  0  0  0  0  0
   -3.3959   -7.3646    1.8143 H   0  0  0  0  0  0
   -2.7013   -8.6016   -0.2458 H   0  0  0  0  0  0
   -3.7555   -7.2640   -0.6297 H   0  0  0  0  0  0
   -0.7098   -7.2987   -0.8866 H   0  0  0  0  0  0
   -1.8501   -7.2987   -2.2050 H   0  0  0  0  0  0
   -2.5944   -5.0478   -1.6770 H   0  0  0  0  0  0
   -0.8470   -5.0417   -1.7948 H   0  0  0  0  0  0
    1.9637    1.6876   -2.0522 C   0  0  0  0  0  0
    2.2154    0.6971   -0.9396 C   0  0  0  0  0  0
    1.3929   -0.0187   -0.0700 C   0  0  0  0  0  0
    2.2583   -0.7811    0.7242 C   0  0  0  0  0  0
    3.5478   -0.5056    0.3117 C   0  0  0  0  0  0
    3.5195    0.3974   -0.6979 O   0  0  0  0  0  0
    4.7792   -0.9424    0.7025 N   0  0  0  0  0  0
    0.9023    1.7866   -2.2794 H   0  0  0  0  0  0
    2.4595    1.3876   -2.9756 H   0  0  0  0  0  0
    2.3320    2.6804   -1.7940 H   0  0  0  0  0  0
    1.9709   -1.4618    1.5118 H   0  0  0  0  0  0
    4.8897   -1.6159    1.4465 H   0  0  0  0  0  0
    5.6212   -0.6292    0.2415 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 41  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 39 46  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 42 47  1  0  0  0
 42 48  1  0  0  0
M  END
> <s_m_entry_id>
7493

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34160.1243380703

> <r_psp_Prime_Solv_GB>
-5186.96606425404

> <r_psp_Prime_Coulomb>
-26511.6978785328

> <r_psp_Prime_vdW>
-4062.40480388736

> <r_psp_Prime_Covalent>
4420.7311984158

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2172.65324158693

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.881014237369

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.64301106309

> <r_psp_Prime_Bond_SGB>
50001.836925991

> <r_psp_Prime_Angle_Covalent>
2223.65256311103

> <r_psp_Prime_Angle_SGB>
-21676.840423553

> <r_psp_Prime_Torsion_Covalent>
1729.43562424167

> <r_psp_Prime_NB14_LJ>
4236.78018580654

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25515.9834339486

> <r_psp_Prime_NB14_SGB>
-15612.9710819818

> <r_psp_Prime_NBShort_LJ>
-7883.97409924229

> <r_psp_Prime_NBShort_Lipo>
-2172.65324158693

> <r_psp_Prime_NBShort_Elec>
-53045.9927795535

> <r_psp_Prime_NBShort_SGB>
18021.0548858899

> <r_psp_Prime_NBLong_LJ>
-415.210890451601

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.31146707208

> <r_psp_Prime_NBLong_SGB>
-1162.57139738667

> <r_psp_Prime_Self_SGB>
-34757.4749732136

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
417

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKGMzW0NIM10pW2NIXWMobzMpW05IMl0pYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0004

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0004

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
30.343845

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,28288680-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
770

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.93874946748125

> <r_i_glide_ligand_efficiency>
-0.35754997869925

> <r_i_glide_ligand_efficiency_sa>
-1.04548247889248

> <r_i_glide_ligand_efficiency_ln>
-2.1187514964986

> <r_i_glide_gscore>
-8.93874946748125

> <r_i_glide_evdw>
-38.1398620605469

> <r_i_glide_ecoul>
-4.80780029296875

> <r_i_glide_energy>
-42.9476623535156

> <r_i_glide_einternal>
3.16234636306763

> <r_i_glide_emodel>
-61.8031961675444

> <i_i_glide_confnum>
30

> <i_i_glide_posenum>
103

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
28288680

> <s_rge_R1_s_m_title>
28288680

> <s_rge_R1_s_m_entry_id>
16554

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.312

> <s_rge_R1_s_m_smiles>
[*]c1c(C)oc(c1)N

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
226

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
312

> <r_rge_R1_r_sd_MW>
97.1152

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
39.16

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.647

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1ccc(o1)N

> <i_rge_R1_i_sd_canvasUID>
257

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1ccc(o1)N

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
3265d6bc0feea65588596632a0865ba847bc89c8000dc6da56743e25

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-45.409315219862

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-9.05579004629908

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.12068969834218

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.783409154188234

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.6565041829194

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
29.557829662107

> <r_psp_MMGBSA_dG_Bind_vdW>
-48.5921311968104

> <r_psp_Lig_Strain_Energy>
4.99226392714553

> <r_psp_Lig_Strain_Coulomb>
0.441681233166349

> <r_psp_Lig_Strain_Covalent>
4.12089056645513

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0568337647328372

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.314874195118165

> <r_psp_Lig_Strain_vdW>
0.687732557909326

> <r_psp_Ligand_Energy>
-19.4639821165906

> <r_psp_Ligand_Coulomb>
-43.7262745434923

> <r_psp_Ligand_Covalent>
26.2039828960436

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.47210506652775

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.97211355355378

> <r_psp_Ligand_vdW>
9.50252815093969

> <r_psp_Complex_Energy>
-34160.1243380703

> <r_psp_Complex_Coulomb>
-26511.6978785328

> <r_psp_Complex_Covalent>
4420.7311984158

> <r_psp_Complex_Hbond>
-550.881014237369

> <r_psp_Complex_Lipo>
-2172.65324158693

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5186.96606425404

> <r_psp_Complex_vdW>
-4062.40480388736

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.4015791469574

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-9.49747127950468

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.783409154188007

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.7133379476472

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
29.872703857227

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.2798637547244

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.81637260879448

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.72455891319172

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.763368514474

> <r_i_glide_lipo>
-4.45785710125274

> <r_i_glide_hbond>
-0.32

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.19672731310107

> <r_i_glide_erotb>
0.663998093845211

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
376

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   337.421

> <r_qp_dipole>
     4.679

> <r_qp_SASA>
   636.355

> <r_qp_FOSA>
   315.397

> <r_qp_FISA>
   113.795

> <r_qp_PISA>
   207.164

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1106.712

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0197792

> <r_qp_ACxDN^.5/SA>
   0.0110001

> <r_qp_glob>
   0.8131214

> <r_qp_QPpolrz>
    38.189

> <r_qp_QPlogPC16>
    11.648

> <r_qp_QPlogPoct>
    20.364

> <r_qp_QPlogPw>
    12.078

> <r_qp_QPlogPo/w>
     3.554

> <r_qp_QPlogS>
    -5.448

> <r_qp_CIQPlogS>
    -5.110

> <r_qp_QPlogHERG>
    -5.544

> <r_qp_QPPCaco>
   825.630

> <r_qp_QPlogBB>
    -0.765

> <r_qp_QPPMDCK>
   402.166

> <r_qp_QPlogKp>
    -2.599

> <r_qp_IP(eV)>
     7.387

> <r_qp_EA(eV)>
     0.315

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.505

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    82.388

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00302649918091408

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,28288688
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
   -3.3794    1.5862    0.3426 C   0  0  0  0  0  0
   -2.3416    0.6481    0.3090 C   0  0  0  0  0  0
   -0.9695    1.0230    0.2674 C   0  0  0  0  0  0
   -0.6518    2.3924    0.2602 C   0  0  0  0  0  0
   -1.6818    3.3308    0.2925 C   0  0  0  0  0  0
   -3.0151    2.9327    0.3326 C   0  0  0  0  0  0
   -0.1817   -0.1841    0.2442 C   0  0  0  0  0  0
   -1.0896   -1.2511    0.2603 C   0  0  0  0  0  0
   -2.3644   -0.7255    0.3152 N   0  0  0  0  0  0
   -0.8209   -2.6732    0.3247 C   0  0  0  0  0  0
   -1.8440   -3.4638   -0.0604 N   0  0  0  0  0  0
    0.2625   -3.1068    0.7185 O   0  0  0  0  0  0
   -1.8267   -4.9278   -0.0974 C   0  0  0  0  0  0
   -3.2451   -5.5481   -0.1025 C   0  0  0  0  0  0
   -3.2478   -7.0885   -0.1639 C   0  0  0  0  0  0
   -2.3803   -7.6260   -1.3134 C   0  0  0  0  0  0
   -0.9445   -7.0843   -1.2268 C   0  0  0  0  0  0
   -0.9010   -5.5444   -1.1807 C   0  0  0  0  0  0
   -4.4179    1.2912    0.3759 H   0  0  0  0  0  0
    0.3774    2.7191    0.2318 H   0  0  0  0  0  0
   -1.4420    4.3842    0.2868 H   0  0  0  0  0  0
   -3.7875    3.6874    0.3579 H   0  0  0  0  0  0
   -3.1821   -1.3156    0.3616 H   0  0  0  0  0  0
   -2.6570   -3.0250   -0.4664 H   0  0  0  0  0  0
   -1.4023   -5.2488    0.8576 H   0  0  0  0  0  0
   -3.8024   -5.2227    0.7773 H   0  0  0  0  0  0
   -3.7880   -5.1796   -0.9746 H   0  0  0  0  0  0
   -2.8811   -7.4882    0.7828 H   0  0  0  0  0  0
   -4.2704   -7.4530   -0.2695 H   0  0  0  0  0  0
   -2.3682   -8.7164   -1.2918 H   0  0  0  0  0  0
   -2.8225   -7.3435   -2.2702 H   0  0  0  0  0  0
   -0.4611   -7.4842   -0.3340 H   0  0  0  0  0  0
   -0.3603   -7.4456   -2.0741 H   0  0  0  0  0  0
   -1.2065   -5.1697   -2.1589 H   0  0  0  0  0  0
    0.1310   -5.2243   -1.0300 H   0  0  0  0  0  0
    1.3408   -0.2129    0.2026 C   0  0  0  0  0  0
    1.9687    0.2043    1.5195 C   0  0  0  0  0  0
    3.2320    0.7793    1.7147 C   0  0  0  0  0  0
    3.4051    0.9995    3.0696 C   0  0  0  0  0  0
    4.4136    1.5259    3.8222 N   0  0  0  0  0  0
    2.3079    0.5779    3.7405 O   0  0  0  0  0  0
    1.4475    0.0967    2.8077 C   0  0  0  0  0  0
    1.7166   -1.1944   -0.0827 H   0  0  0  0  0  0
    1.6868    0.4465   -0.5943 H   0  0  0  0  0  0
    3.9464    1.0140    0.9398 H   0  0  0  0  0  0
    5.2785    1.8384    3.4052 H   0  0  0  0  0  0
    4.3218    1.6384    4.8214 H   0  0  0  0  0  0
    0.5122   -0.2857    3.1891 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 42  2  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 45  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 40 46  1  0  0  0
 40 47  1  0  0  0
 41 42  1  0  0  0
 42 48  1  0  0  0
M  END
> <s_m_entry_id>
7509

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34142.2821007897

> <r_psp_Prime_Solv_GB>
-5185.82745153555

> <r_psp_Prime_Coulomb>
-26506.5178322568

> <r_psp_Prime_vdW>
-4053.92375817001

> <r_psp_Prime_Covalent>
4427.46767114928

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.12413098426

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-551.104064255196

> <r_psp_Prime_Packing>
-55.844643176779

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.070325762304

> <r_psp_Prime_Bond_SGB>
49995.2302641924

> <r_psp_Prime_Angle_Covalent>
2228.64897045634

> <r_psp_Prime_Angle_SGB>
-21674.8641589304

> <r_psp_Prime_Torsion_Covalent>
1731.74837493064

> <r_psp_Prime_NB14_LJ>
4237.34207179726

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25536.6028753749

> <r_psp_Prime_NB14_SGB>
-15612.2271948913

> <r_psp_Prime_NBShort_LJ>
-7876.47656551503

> <r_psp_Prime_NBShort_Lipo>
-2176.12413098426

> <r_psp_Prime_NBShort_Elec>
-53055.7601730067

> <r_psp_Prime_NBShort_SGB>
18017.1669271018

> <r_psp_Prime_NBLong_LJ>
-414.789264452243

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1012.63946537493

> <r_psp_Prime_NBLong_SGB>
-1158.30185941878

> <r_psp_Prime_Self_SGB>
-34752.8314295893

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
433

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFvYyhbTkgyXSlbY0hdYzFbQ0gyXWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0004

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0004

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.989198

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,28288688-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
773

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-9.39087224493028

> <r_i_glide_ligand_efficiency>
-0.375634889797211

> <r_i_glide_ligand_efficiency_sa>
-1.09836307968018

> <r_i_glide_ligand_efficiency_ln>
-2.22591814378032

> <r_i_glide_gscore>
-9.39087224493028

> <r_i_glide_evdw>
-43.8559989929199

> <r_i_glide_ecoul>
-0.482840687036514

> <r_i_glide_energy>
-44.3388396799564

> <r_i_glide_einternal>
1.40574109554291

> <r_i_glide_emodel>
-67.5255322105727

> <i_i_glide_confnum>
56

> <i_i_glide_posenum>
29

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
28288688

> <s_rge_R1_s_m_title>
28288688

> <s_rge_R1_s_m_entry_id>
16557

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.313

> <s_rge_R1_s_m_smiles>
[*]Cc1cc(N)oc1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
227

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
313

> <r_rge_R1_r_sd_MW>
97.1152

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
39.16

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.8506

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1cc(N)oc1

> <i_rge_R1_i_sd_canvasUID>
258

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1cc(N)oc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
bb1cf0405de5f65640929b68433008e3598f9d4632e7f59ea52d4512

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-35.3174367244355

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-7.53706644867998

> <r_psp_MMGBSA_dG_Bind_Covalent>
8.75605938418175

> <r_psp_MMGBSA_dG_Bind_Hbond>
-1.00645917201507

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.7598201989472

> <r_psp_MMGBSA_dG_Bind_Packing>
-7.49570070013306e-007

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
30.2699722819143

> <r_psp_MMGBSA_dG_Bind_vdW>
-42.0401218212437

> <r_psp_Lig_Strain_Energy>
8.4639356367602

> <r_psp_Lig_Strain_Coulomb>
-0.941945169463601

> <r_psp_Lig_Strain_Covalent>
8.7562602522954

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0351840839635822

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.123211615355217

> <r_psp_Lig_Strain_vdW>
0.808016253247247

> <r_psp_Ligand_Energy>
-11.713623331464

> <r_psp_Ligand_Coulomb>
-40.0649518651686

> <r_psp_Ligand_Covalent>
28.3050859436894

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.83967844783578

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.54564345487253

> <r_psp_Ligand_vdW>
11.4315644927236

> <r_psp_Complex_Energy>
-34142.2821007897

> <r_psp_Complex_Coulomb>
-26506.5178322568

> <r_psp_Complex_Covalent>
4427.46767114928

> <r_psp_Complex_Hbond>
-551.104064255196

> <r_psp_Complex_Lipo>
-2176.12413098426

> <r_psp_Complex_Packing>
-55.844643176779

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5185.82745153555

> <r_psp_Complex_vdW>
-4053.92375817001

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-43.7813723611471

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.595121279257

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-1.00645917201484

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.7246361149787

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-7.49570119751297e-007

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
30.3931838972712

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-42.8481380744952

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.41269746897742

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.11904620346613

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.37129088186398

> <r_i_glide_lipo>
-5.64957734080274

> <r_i_glide_hbond>
-0.0390596403951828

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.26700682833739

> <r_i_glide_erotb>
0.829997617306513

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
85

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   337.421

> <r_qp_dipole>
     3.812

> <r_qp_SASA>
   627.957

> <r_qp_FOSA>
   269.630

> <r_qp_FISA>
   113.759

> <r_qp_PISA>
   244.569

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1103.066

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0131712

> <r_qp_ACxDN^.5/SA>
   0.0111473

> <r_qp_glob>
   0.8221847

> <r_qp_QPpolrz>
    37.116

> <r_qp_QPlogPC16>
    11.880

> <r_qp_QPlogPoct>
    19.925

> <r_qp_QPlogPw>
    11.871

> <r_qp_QPlogPo/w>
     3.581

> <r_qp_QPlogS>
    -4.978

> <r_qp_CIQPlogS>
    -5.110

> <r_qp_QPlogHERG>
    -5.576

> <r_qp_QPPCaco>
   826.276

> <r_qp_QPlogBB>
    -0.860

> <r_qp_QPPMDCK>
   402.506

> <r_qp_QPlogKp>
    -2.274

> <r_qp_IP(eV)>
     7.532

> <r_qp_EA(eV)>
     0.314

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.416

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    83.512

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0188546859889146

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,28288688
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
   -3.4323   -1.6539   -0.6916 C   0  0  0  0  0  0
   -2.3730   -0.7491   -0.5602 C   0  0  0  0  0  0
   -1.0273   -1.1646   -0.3411 C   0  0  0  0  0  0
   -0.7729   -2.5447   -0.2231 C   0  0  0  0  0  0
   -1.8254   -3.4487   -0.3511 C   0  0  0  0  0  0
   -3.1247   -3.0095   -0.5845 C   0  0  0  0  0  0
   -0.2174    0.0342   -0.2843 C   0  0  0  0  0  0
   -1.0862    1.1248   -0.3998 C   0  0  0  0  0  0
   -2.3576    0.6252   -0.5958 N   0  0  0  0  0  0
   -0.7720    2.5424   -0.4028 C   0  0  0  0  0  0
   -1.8381    3.3682   -0.3571 N   0  0  0  0  0  0
    0.3928    2.9407   -0.4524 O   0  0  0  0  0  0
   -1.7884    4.8319   -0.3398 C   0  0  0  0  0  0
   -3.1259    5.4856   -0.7653 C   0  0  0  0  0  0
   -3.1031    7.0266   -0.7289 C   0  0  0  0  0  0
   -2.5990    7.5692    0.6177 C   0  0  0  0  0  0
   -1.2163    6.9952    0.9648 C   0  0  0  0  0  0
   -1.2029    5.4539    0.9566 C   0  0  0  0  0  0
   -4.4473   -1.3265   -0.8628 H   0  0  0  0  0  0
    0.2245   -2.9113   -0.0329 H   0  0  0  0  0  0
   -1.6299   -4.5077   -0.2666 H   0  0  0  0  0  0
   -3.9164   -3.7383   -0.6789 H   0  0  0  0  0  0
   -3.1518    1.2323   -0.7356 H   0  0  0  0  0  0
   -2.7501    2.9598   -0.2173 H   0  0  0  0  0  0
   -1.0917    5.1193   -1.1317 H   0  0  0  0  0  0
   -3.4058    5.1537   -1.7663 H   0  0  0  0  0  0
   -3.9135    5.1493   -0.0888 H   0  0  0  0  0  0
   -2.4619    7.3971   -1.5302 H   0  0  0  0  0  0
   -4.1003    7.4167   -0.9356 H   0  0  0  0  0  0
   -2.5521    8.6585    0.5859 H   0  0  0  0  0  0
   -3.3103    7.3165    1.4055 H   0  0  0  0  0  0
   -0.4819    7.3652    0.2478 H   0  0  0  0  0  0
   -0.8966    7.3626    1.9406 H   0  0  0  0  0  0
   -1.7904    5.1088    1.8088 H   0  0  0  0  0  0
   -0.1810    5.1090    1.1189 H   0  0  0  0  0  0
    3.6968   -3.2630   -2.9809 C   0  0  0  0  0  0
    3.2578   -2.2624   -1.9393 C   0  0  0  0  0  0
    1.9872   -1.6983   -1.7722 C   0  0  0  0  0  0
    2.0445   -0.7888   -0.7246 C   0  0  0  0  0  0
    1.1510    0.0527   -0.1100 N   0  0  0  0  0  0
    3.3202   -0.7141   -0.2765 O   0  0  0  0  0  0
    4.0483   -1.5888   -1.0159 C   0  0  0  0  0  0
    3.0977   -3.1875   -3.8890 H   0  0  0  0  0  0
    3.6181   -4.2878   -2.6175 H   0  0  0  0  0  0
    4.7304   -3.0992   -3.2872 H   0  0  0  0  0  0
    1.1097   -1.9390   -2.3539 H   0  0  0  0  0  0
    1.5415    0.8377    0.3918 H   0  0  0  0  0  0
    5.1015   -1.6325   -0.7816 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 42  2  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 46  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 40 47  1  0  0  0
 41 42  1  0  0  0
 42 48  1  0  0  0
M  END
> <s_m_entry_id>
7980

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34129.5550357281

> <r_psp_Prime_Solv_GB>
-5187.56096049704

> <r_psp_Prime_Coulomb>
-26473.4697269454

> <r_psp_Prime_vdW>
-4062.49825644147

> <r_psp_Prime_Covalent>
4416.76212816842

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.4192975209

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.116388504149

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.699252706442

> <r_psp_Prime_Bond_SGB>
49971.9765262045

> <r_psp_Prime_Angle_Covalent>
2226.75062776633

> <r_psp_Prime_Angle_SGB>
-21656.2978935813

> <r_psp_Prime_Torsion_Covalent>
1722.31224769565

> <r_psp_Prime_NB14_LJ>
4236.30337958023

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25542.1866525251

> <r_psp_Prime_NB14_SGB>
-15615.8972022822

> <r_psp_Prime_NBShort_LJ>
-7884.14302781518

> <r_psp_Prime_NBShort_Lipo>
-2176.4192975209

> <r_psp_Prime_NBShort_Elec>
-53035.5135018051

> <r_psp_Prime_NBShort_SGB>
18016.2260003357

> <r_psp_Prime_NBLong_LJ>
-414.658608206515

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.85712233461

> <r_psp_Prime_NBLong_SGB>
-1162.65843534343

> <r_psp_Prime_Self_SGB>
-34740.9099558303

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
904

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtOSF1jKG9bY0hdMylbY0hdYzNbQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0008

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0008

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
31.96493

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,28288688-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
775

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.26572051963213

> <r_i_glide_ligand_efficiency>
-0.330628820785285

> <r_i_glide_ligand_efficiency_sa>
-0.966764535703279

> <r_i_glide_ligand_efficiency_ln>
-1.95922346680833

> <r_i_glide_gscore>
-8.26572051963213

> <r_i_glide_evdw>
-43.3282356262207

> <r_i_glide_ecoul>
-0.0934419929981232

> <r_i_glide_energy>
-43.4216776192188

> <r_i_glide_einternal>
1.60851097106934

> <r_i_glide_emodel>
-63.3433953932488

> <i_i_glide_confnum>
93

> <i_i_glide_posenum>
378

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
28288688

> <s_rge_R1_s_m_title>
28288688

> <s_rge_R1_s_m_entry_id>
16559

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.313

> <s_rge_R1_s_m_smiles>
[*]Nc(oc1)cc1C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
227

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
313

> <r_rge_R1_r_sd_MW>
97.1152

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
39.16

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.8506

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1cc(N)oc1

> <i_rge_R1_i_sd_canvasUID>
258

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1cc(N)oc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
db8596af737bca8a12aca68c6b5fd98c35669d909ce2379b60844195

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-40.9078025843119

> <r_psp_MMGBSA_dG_Bind_Coulomb>
2.84392086760636

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.57331628128577

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0187834209679067

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.3355286260953

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
29.0129526459414

> <r_psp_MMGBSA_dG_Bind_vdW>
-50.9836803320018

> <r_psp_Lig_Strain_Energy>
1.798936957156

> <r_psp_Lig_Strain_Coulomb>
-1.89061263045925

> <r_psp_Lig_Strain_Covalent>
2.57351714939926

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0318002151900223

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.739277532226225

> <r_psp_Lig_Strain_vdW>
0.344954690799735

> <r_psp_Ligand_Energy>
6.6038075899931

> <r_psp_Ligand_Coulomb>
-17.3978338700357

> <r_psp_Ligand_Covalent>
23.7822860657239

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.55913655732685

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.0221327803931

> <r_psp_Ligand_vdW>
11.8006247320248

> <r_psp_Complex_Energy>
-34129.5550357281

> <r_psp_Complex_Coulomb>
-26473.4697269454

> <r_psp_Complex_Covalent>
4416.76212816842

> <r_psp_Complex_Hbond>
-550.116388504149

> <r_psp_Complex_Lipo>
-2176.4192975209

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.56096049704

> <r_psp_Complex_vdW>
-4062.49825644147

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-42.7067395414197

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
4.73453349802367

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0187834209676794

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.3673288412801

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.2736751137172

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-51.3286350228059

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.63631210337247

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.45446815505871

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.69637512040067

> <r_i_glide_lipo>
-5.02471693181066

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.89057312486723

> <r_i_glide_erotb>
0.829997617306513

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1460

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   337.421

> <r_qp_dipole>
     6.376

> <r_qp_SASA>
   647.668

> <r_qp_FOSA>
   331.186

> <r_qp_FISA>
    69.751

> <r_qp_PISA>
   246.732

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1121.618

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0362422

> <r_qp_ACxDN^.5/SA>
   0.0054589

> <r_qp_glob>
   0.8060754

> <r_qp_QPpolrz>
    38.521

> <r_qp_QPlogPC16>
    11.308

> <r_qp_QPlogPoct>
    17.046

> <r_qp_QPlogPw>
     7.940

> <r_qp_QPlogPo/w>
     4.844

> <r_qp_QPlogS>
    -6.273

> <r_qp_CIQPlogS>
    -5.734

> <r_qp_QPlogHERG>
    -5.847

> <r_qp_QPPCaco>
  2160.007

> <r_qp_QPlogBB>
    -0.393

> <r_qp_QPPMDCK>
  1137.251

> <r_qp_QPlogKp>
    -1.552

> <r_qp_IP(eV)>
     7.419

> <r_qp_EA(eV)>
     0.531

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.903

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    69.525

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00505342418624168

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,28288688
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
   -3.2846    1.7256    0.2409 C   0  0  0  0  0  0
   -2.2309    0.8092    0.1509 C   0  0  0  0  0  0
   -0.8648    1.2104    0.1309 C   0  0  0  0  0  0
   -0.5716    2.5831    0.2172 C   0  0  0  0  0  0
   -1.6180    3.4989    0.3102 C   0  0  0  0  0  0
   -2.9442    3.0758    0.3196 C   0  0  0  0  0  0
   -0.0676    0.0152    0.0224 C   0  0  0  0  0  0
   -0.9524   -1.0710    0.0091 C   0  0  0  0  0  0
   -2.2346   -0.5633    0.0641 N   0  0  0  0  0  0
   -0.6680   -2.4839   -0.1479 C   0  0  0  0  0  0
   -1.6430   -3.3104    0.2828 N   0  0  0  0  0  0
    0.3985   -2.8779   -0.6219 O   0  0  0  0  0  0
   -1.6061   -4.7738    0.2406 C   0  0  0  0  0  0
   -2.6081   -5.4316    1.2202 C   0  0  0  0  0  0
   -2.5963   -6.9723    1.1776 C   0  0  0  0  0  0
   -2.7438   -7.5163   -0.2523 C   0  0  0  0  0  0
   -1.6670   -6.9354   -1.1828 C   0  0  0  0  0  0
   -1.6600   -5.3940   -1.1815 C   0  0  0  0  0  0
   -4.3179    1.4112    0.2512 H   0  0  0  0  0  0
    0.4502    2.9314    0.2151 H   0  0  0  0  0  0
   -1.3970    4.5543    0.3769 H   0  0  0  0  0  0
   -3.7302    3.8133    0.3918 H   0  0  0  0  0  0
   -3.0459   -1.1632    0.0373 H   0  0  0  0  0  0
   -2.5101   -2.9021    0.5985 H   0  0  0  0  0  0
   -0.6267   -5.0598    0.6336 H   0  0  0  0  0  0
   -2.4107   -5.0990    2.2404 H   0  0  0  0  0  0
   -3.6167   -5.0994    0.9692 H   0  0  0  0  0  0
   -1.6634   -7.3384    1.6091 H   0  0  0  0  0  0
   -3.3950   -7.3655    1.8080 H   0  0  0  0  0  0
   -2.6795   -8.6052   -0.2439 H   0  0  0  0  0  0
   -3.7346   -7.2713   -0.6381 H   0  0  0  0  0  0
   -0.6865   -7.2992   -0.8708 H   0  0  0  0  0  0
   -1.8163   -7.3040   -2.1984 H   0  0  0  0  0  0
   -2.5689   -5.0532   -1.6799 H   0  0  0  0  0  0
   -0.8206   -5.0443   -1.7840 H   0  0  0  0  0  0
    2.0768    1.6791   -1.9157 C   0  0  0  0  0  0
    2.3297    0.6779   -0.8119 C   0  0  0  0  0  0
    3.5650    0.1407   -0.4269 C   0  0  0  0  0  0
    3.3375   -0.7884    0.5685 C   0  0  0  0  0  0
    4.1434   -1.6007    1.3104 N   0  0  0  0  0  0
    2.0087   -0.8815    0.8000 O   0  0  0  0  0  0
    1.3888   -0.0193   -0.0497 C   0  0  0  0  0  0
    2.8098    1.5829   -2.7170 H   0  0  0  0  0  0
    2.1271    2.7061   -1.5541 H   0  0  0  0  0  0
    1.1018    1.5336   -2.3816 H   0  0  0  0  0  0
    4.5285    0.4096   -0.8338 H   0  0  0  0  0  0
    5.1450   -1.6119    1.1843 H   0  0  0  0  0  0
    3.7615   -2.2416    1.9909 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 42  2  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 46  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 40 47  1  0  0  0
 40 48  1  0  0  0
 41 42  1  0  0  0
M  END
> <s_m_entry_id>
7525

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34165.6969109669

> <r_psp_Prime_Solv_GB>
-5194.23806984082

> <r_psp_Prime_Coulomb>
-26510.3324603531

> <r_psp_Prime_vdW>
-4059.10356167295

> <r_psp_Prime_Covalent>
4417.11803214411

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2172.0026717549

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.885645501721

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.725163288579

> <r_psp_Prime_Bond_SGB>
49997.4508846505

> <r_psp_Prime_Angle_Covalent>
2227.78344045133

> <r_psp_Prime_Angle_SGB>
-21677.316232443

> <r_psp_Prime_Torsion_Covalent>
1721.6094284042

> <r_psp_Prime_NB14_LJ>
4235.57153202774

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25522.4216358295

> <r_psp_Prime_NB14_SGB>
-15608.8540902234

> <r_psp_Prime_NBShort_LJ>
-7879.3049009767

> <r_psp_Prime_NBShort_Lipo>
-2172.0026717549

> <r_psp_Prime_NBShort_Elec>
-53051.1174727658

> <r_psp_Prime_NBShort_SGB>
18016.7130814004

> <r_psp_Prime_NBLong_LJ>
-415.370192723993

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.36337658321

> <r_psp_Prime_NBLong_SGB>
-1168.76132217355

> <r_psp_Prime_Self_SGB>
-34753.4703910517

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
449

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11jMVtjSF1jKFtOSDJdKW9jMS1jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0004

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0004

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
26.059895

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,28288688-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
776

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.40028002726558

> <r_i_glide_ligand_efficiency>
-0.336011201090623

> <r_i_glide_ligand_efficiency_sa>
-0.982502711173007

> <r_i_glide_ligand_efficiency_ln>
-1.9911181025405

> <r_i_glide_gscore>
-8.40028002726558

> <r_i_glide_evdw>
-40.4931259155273

> <r_i_glide_ecoul>
-1.18816840648651

> <r_i_glide_energy>
-41.6812943220139

> <r_i_glide_einternal>
1.83382272720337

> <r_i_glide_emodel>
-59.6870916383178

> <i_i_glide_confnum>
41

> <i_i_glide_posenum>
300

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
28288688

> <s_rge_R1_s_m_title>
28288688

> <s_rge_R1_s_m_entry_id>
16560

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.313

> <s_rge_R1_s_m_smiles>
[*]c1c(C)cc(o1)N

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
227

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
313

> <r_rge_R1_r_sd_MW>
97.1152

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
39.16

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.8506

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1cc(N)oc1

> <i_rge_R1_i_sd_canvasUID>
258

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1cc(N)oc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
ba5802735caf087b531b859ec4ecc50c43f620d2b67c49963765eae5

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-42.2021682067498

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-2.00529431518953

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.65269778224774

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.788040418540504

> <r_psp_MMGBSA_dG_Bind_Lipo>
-19.3812202605541

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
18.3800351603859

> <r_psp_MMGBSA_dG_Bind_vdW>
-44.0603461550113

> <r_psp_Lig_Strain_Energy>
6.83446425620539

> <r_psp_Lig_Strain_Coulomb>
0.574442122923848

> <r_psp_Lig_Strain_Covalent>
5.65289865036129

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.131326892698149

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.0384290829553606

> <r_psp_Lig_Strain_vdW>
0.514225673177423

> <r_psp_Ligand_Energy>
-28.2437020263737

> <r_psp_Ligand_Coulomb>
-49.4113520948984

> <r_psp_Ligand_Covalent>
21.0588085404509

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.09681915686751

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-6.0663246386124

> <r_psp_Ligand_vdW>
8.27198532355368

> <r_psp_Complex_Energy>
-34165.6969109669

> <r_psp_Complex_Coulomb>
-26510.3324603531

> <r_psp_Complex_Covalent>
4417.11803214411

> <r_psp_Complex_Hbond>
-550.885645501721

> <r_psp_Complex_Lipo>
-2172.0026717549

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5194.23806984082

> <r_psp_Complex_vdW>
-4059.10356167295

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.0366324629067

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-2.57973643815421

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.788040418540277

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-19.5125471532474

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
18.4184642433438

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-44.5745718281933

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.68808672826999

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.53213009240499

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.0031785619261

> <r_i_glide_lipo>
-4.37700425644125

> <r_i_glide_hbond>
-0.274459200476245

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.20993310744395

> <r_i_glide_erotb>
0.663998093845211

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1235

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   337.421

> <r_qp_dipole>
     5.021

> <r_qp_SASA>
   631.795

> <r_qp_FOSA>
   309.655

> <r_qp_FISA>
   108.430

> <r_qp_PISA>
   213.710

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1108.557

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0227396

> <r_qp_ACxDN^.5/SA>
   0.0110795

> <r_qp_glob>
   0.8198999

> <r_qp_QPpolrz>
    38.325

> <r_qp_QPlogPC16>
    11.676

> <r_qp_QPlogPoct>
    20.463

> <r_qp_QPlogPw>
    12.075

> <r_qp_QPlogPo/w>
     3.615

> <r_qp_QPlogS>
    -5.370

> <r_qp_CIQPlogS>
    -5.110

> <r_qp_QPlogHERG>
    -5.465

> <r_qp_QPPCaco>
   928.244

> <r_qp_QPlogBB>
    -0.693

> <r_qp_QPPMDCK>
   456.454

> <r_qp_QPlogKp>
    -2.477

> <r_qp_IP(eV)>
     7.287

> <r_qp_EA(eV)>
     0.397

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.514

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    81.676

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00480125361429666

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,28304598
                    3D
 Structure written by MMmdl.
 44 47  0  0  1  0            999 V2000
   -3.2458    1.7214    0.2100 C   0  0  0  0  0  0
   -2.1990    0.7972    0.1211 C   0  0  0  0  0  0
   -0.8320    1.1904    0.0684 C   0  0  0  0  0  0
   -0.5292    2.5630    0.1130 C   0  0  0  0  0  0
   -1.5689    3.4867    0.2024 C   0  0  0  0  0  0
   -2.8967    3.0713    0.2490 C   0  0  0  0  0  0
   -0.0404   -0.0095   -0.0224 C   0  0  0  0  0  0
   -0.9312   -1.0916   -0.0091 C   0  0  0  0  0  0
   -2.2100   -0.5765    0.0611 N   0  0  0  0  0  0
   -0.6589   -2.5074   -0.1570 C   0  0  0  0  0  0
   -1.6359   -3.3227    0.2901 N   0  0  0  0  0  0
    0.3988   -2.9126   -0.6410 O   0  0  0  0  0  0
   -1.6167   -4.7864    0.2510 C   0  0  0  0  0  0
   -2.6193   -5.4291    1.2400 C   0  0  0  0  0  0
   -2.6273   -6.9698    1.2002 C   0  0  0  0  0  0
   -2.7994   -7.5135   -0.2272 C   0  0  0  0  0  0
   -1.7264   -6.9481   -1.1714 C   0  0  0  0  0  0
   -1.6948   -5.4067   -1.1698 C   0  0  0  0  0  0
   -4.2803    1.4128    0.2471 H   0  0  0  0  0  0
    0.4952    2.9032    0.0805 H   0  0  0  0  0  0
   -1.3410    4.5421    0.2367 H   0  0  0  0  0  0
   -3.6772    3.8149    0.3176 H   0  0  0  0  0  0
   -3.0245   -1.1729    0.0563 H   0  0  0  0  0  0
   -2.4949   -2.9040    0.6141 H   0  0  0  0  0  0
   -0.6376   -5.0843    0.6350 H   0  0  0  0  0  0
   -2.4109   -5.0964    2.2579 H   0  0  0  0  0  0
   -3.6254   -5.0844    0.9950 H   0  0  0  0  0  0
   -1.6932   -7.3462    1.6202 H   0  0  0  0  0  0
   -3.4225   -7.3528    1.8408 H   0  0  0  0  0  0
   -2.7499   -8.6031   -0.2184 H   0  0  0  0  0  0
   -3.7911   -7.2554   -0.6015 H   0  0  0  0  0  0
   -0.7478   -7.3280   -0.8736 H   0  0  0  0  0  0
   -1.8958   -7.3127   -2.1852 H   0  0  0  0  0  0
   -2.6031   -5.0516   -1.6588 H   0  0  0  0  0  0
   -0.8563   -5.0702   -1.7807 H   0  0  0  0  0  0
    1.7688    1.2905   -2.1393 O   0  0  0  0  0  0
    2.2366    0.5737   -1.0689 C   0  0  0  0  0  0
    3.6002    0.3814   -0.8188 C   0  0  0  0  0  0
    3.8397   -0.3636    0.3246 C   0  0  0  0  0  0
    2.3695   -0.8320    1.1093 S   0  0  0  0  0  0
    1.4184   -0.0295   -0.1107 C   0  0  0  0  0  0
    1.6351    2.2109   -1.9031 H   0  0  0  0  0  0
    4.3846    0.7731   -1.4496 H   0  0  0  0  0  0
    4.7952   -0.6522    0.7369 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 37 41  2  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 43  1  0  0  0
 39 40  1  0  0  0
 39 44  1  0  0  0
 40 41  1  0  0  0
M  END
> <s_m_entry_id>
7736

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34112.3157681742

> <r_psp_Prime_Solv_GB>
-5187.47322933494

> <r_psp_Prime_Coulomb>
-26462.8252217449

> <r_psp_Prime_vdW>
-4057.17816743939

> <r_psp_Prime_Covalent>
4417.42802658754

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.91703717173

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.097605083181

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.444461190827

> <r_psp_Prime_Bond_SGB>
49982.9638993084

> <r_psp_Prime_Angle_Covalent>
2224.66661188025

> <r_psp_Prime_Angle_SGB>
-21655.0878906402

> <r_psp_Prime_Torsion_Covalent>
1724.31695351646

> <r_psp_Prime_NB14_LJ>
4236.373321927

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25596.7300459276

> <r_psp_Prime_NB14_SGB>
-15635.4491901285

> <r_psp_Prime_NBShort_LJ>
-7878.66543546003

> <r_psp_Prime_NBShort_Lipo>
-2175.91703717173

> <r_psp_Prime_NBShort_Elec>
-53078.8459872544

> <r_psp_Prime_NBShort_SGB>
18031.6723533057

> <r_psp_Prime_NBLong_LJ>
-414.886053906362

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.29071958189

> <r_psp_Prime_NBLong_SGB>
-1162.03606042126

> <r_psp_Prime_Self_SGB>
-34749.536340759

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
660

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W09IXWMxW2NIXVtjSF1zYzEtYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0089

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0089

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
31.785226

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,28304598-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1618

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.09592091148647

> <r_i_glide_ligand_efficiency>
-0.337330037978603

> <r_i_glide_ligand_efficiency_sa>
-0.973028203622065

> <r_i_glide_ligand_efficiency_ln>
-1.93772537172223

> <r_i_glide_gscore>
-8.09592091148647

> <r_i_glide_evdw>
-43.6845817565918

> <r_i_glide_ecoul>
-0.0700981393456459

> <r_i_glide_energy>
-43.7546798959374

> <r_i_glide_einternal>
1.66802787780762

> <r_i_glide_emodel>
-64.0126583934648

> <i_i_glide_confnum>
10

> <i_i_glide_posenum>
138

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
28304598

> <s_rge_R1_s_m_title>
28304598

> <s_rge_R1_s_m_entry_id>
17329

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.687

> <s_rge_R1_s_m_smiles>
[*]c1c(O)ccs1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
556

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
687

> <r_rge_R1_r_sd_MW>
100.139

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
48.47

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.86

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Oc1ccsc1

> <i_rge_R1_i_sd_canvasUID>
628

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Oc1ccsc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
ab5b036ec365b5c0848a90064ffca0fe4c17c9f90f5b22d1029a4e11

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-31.3491211694927

> <r_psp_MMGBSA_dG_Bind_Coulomb>
1.14435155802857

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.13560239501658

> <r_psp_MMGBSA_dG_Bind_Hbond>
-2.27373675443232e-013

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.0362503093602

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
31.8261304949283

> <r_psp_MMGBSA_dG_Bind_vdW>
-43.4189553080105

> <r_psp_Lig_Strain_Energy>
5.01624565358659

> <r_psp_Lig_Strain_Coulomb>
-4.51023987754571

> <r_psp_Lig_Strain_Covalent>
3.13580326312849

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0117357390047383

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
2.71344358610457

> <r_psp_Lig_Strain_vdW>
3.68897442090396

> <r_psp_Ligand_Energy>
14.2843937290855

> <r_psp_Ligand_Coulomb>
-5.05375935996622

> <r_psp_Ligand_Covalent>
23.8858983711128

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.35615452489379

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.7475794672791

> <r_psp_Ligand_vdW>
9.55598871011181

> <r_psp_Complex_Energy>
-34112.3157681742

> <r_psp_Complex_Coulomb>
-26462.8252217449

> <r_psp_Complex_Covalent>
4417.42802658754

> <r_psp_Complex_Hbond>
-550.097605083181

> <r_psp_Complex_Lipo>
-2175.91703717173

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.47322933494

> <r_psp_Complex_vdW>
-4057.17816743939

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-36.3653668230254

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
5.6545914355338

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.0245145703507

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
29.1126869088257

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-47.1079297289193

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.3062133820622

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.95932007309329

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-7.50328321329503

> <r_i_glide_lipo>
-4.40972957301971

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.1450264873475

> <r_i_glide_erotb>
0.653578957612176

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1740

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   340.439

> <r_qp_dipole>
     6.581

> <r_qp_SASA>
   630.646

> <r_qp_FOSA>
   239.806

> <r_qp_FISA>
    89.684

> <r_qp_PISA>
   263.667

> <r_qp_WPSA>
    37.490

> <r_qp_volume>
  1087.066

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0398441

> <r_qp_ACxDN^.5/SA>
   0.0089260

> <r_qp_glob>
   0.8107431

> <r_qp_QPpolrz>
    37.942

> <r_qp_QPlogPC16>
    11.720

> <r_qp_QPlogPoct>
    19.108

> <r_qp_QPlogPw>
    10.587

> <r_qp_QPlogPo/w>
     4.132

> <r_qp_QPlogS>
    -5.829

> <r_qp_CIQPlogS>
    -5.393

> <r_qp_QPlogHERG>
    -5.852

> <r_qp_QPPCaco>
  1397.751

> <r_qp_QPlogBB>
    -0.435

> <r_qp_QPPMDCK>
  1140.020

> <r_qp_QPlogKp>
    -1.956

> <r_qp_IP(eV)>
     8.358

> <r_qp_EA(eV)>
     0.658

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.610

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    69.414

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00559510276577834

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,29391722
                    3D
 Structure written by MMmdl.
 45 48  0  0  1  0            999 V2000
   -3.2729   -1.6884    0.1460 C   0  0  0  0  0  0
   -2.2212   -0.7683    0.0702 C   0  0  0  0  0  0
   -0.8551   -1.1667    0.0205 C   0  0  0  0  0  0
   -0.5597   -2.5414    0.0528 C   0  0  0  0  0  0
   -1.6041   -3.4610    0.1299 C   0  0  0  0  0  0
   -2.9303   -3.0402    0.1755 C   0  0  0  0  0  0
   -0.0586    0.0317   -0.0547 C   0  0  0  0  0  0
   -0.9461    1.1167   -0.0386 C   0  0  0  0  0  0
   -2.2267    0.6057    0.0213 N   0  0  0  0  0  0
   -0.6725    2.5332   -0.1795 C   0  0  0  0  0  0
   -1.6341    3.3465    0.3032 N   0  0  0  0  0  0
    0.3693    2.9410   -0.6950 O   0  0  0  0  0  0
   -1.6165    4.8103    0.2657 C   0  0  0  0  0  0
   -1.7557    5.4303   -1.1507 C   0  0  0  0  0  0
   -1.7904    6.9712   -1.1514 C   0  0  0  0  0  0
   -2.8270    7.5329   -0.1651 C   0  0  0  0  0  0
   -2.5924    6.9934    1.2550 C   0  0  0  0  0  0
   -2.5752    5.4526    1.2977 C   0  0  0  0  0  0
   -4.3062   -1.3756    0.1809 H   0  0  0  0  0  0
    0.4624   -2.8883    0.0206 H   0  0  0  0  0  0
   -1.3812   -4.5177    0.1553 H   0  0  0  0  0  0
   -3.7144   -3.7808    0.2354 H   0  0  0  0  0  0
   -3.0391    1.2050    0.0162 H   0  0  0  0  0  0
   -2.4795    2.9266    0.6599 H   0  0  0  0  0  0
   -0.6217    5.1093    0.6070 H   0  0  0  0  0  0
   -0.9429    5.0949   -1.7962 H   0  0  0  0  0  0
   -2.6836    5.0735   -1.6008 H   0  0  0  0  0  0
   -0.8018    7.3529   -0.8912 H   0  0  0  0  0  0
   -1.9993    7.3362   -2.1578 H   0  0  0  0  0  0
   -2.7830    8.6228   -0.1611 H   0  0  0  0  0  0
   -3.8320    7.2680   -0.4976 H   0  0  0  0  0  0
   -1.6435    7.3757    1.6349 H   0  0  0  0  0  0
   -3.3617    7.3738    1.9281 H   0  0  0  0  0  0
   -3.5901    5.1040    1.0998 H   0  0  0  0  0  0
   -2.3185    5.1239    2.3060 H   0  0  0  0  0  0
    4.2073    1.7054    1.0363 N   0  0  0  0  0  0
    3.3809    0.8326    0.3919 C   0  0  0  0  0  0
    3.5934   -0.2364   -0.4606 C   0  0  0  0  0  0
    2.3322   -0.7368   -0.7873 C   0  0  0  0  0  0
    1.3979    0.0529   -0.1301 C   0  0  0  0  0  0
    2.0495    1.0000    0.5981 O   0  0  0  0  0  0
    5.2113    1.6492    0.9466 H   0  0  0  0  0  0
    3.8404    2.4558    1.6039 H   0  0  0  0  0  0
    4.5465   -0.6106   -0.8034 H   0  0  0  0  0  0
    2.1223   -1.5765   -1.4332 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 37 41  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 38 44  1  0  0  0
 39 40  2  0  0  0
 39 45  1  0  0  0
 40 41  1  0  0  0
M  END
> <s_m_entry_id>
7411

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34145.4144760691

> <r_psp_Prime_Solv_GB>
-5185.80373634721

> <r_psp_Prime_Coulomb>
-26500.195949518

> <r_psp_Prime_vdW>
-4057.97634614089

> <r_psp_Prime_Covalent>
4415.47270129352

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2170.53419323007

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.124418138831

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.2736915163

> <r_psp_Prime_Bond_SGB>
50003.4181209997

> <r_psp_Prime_Angle_Covalent>
2222.89445016193

> <r_psp_Prime_Angle_SGB>
-21676.5318882991

> <r_psp_Prime_Torsion_Covalent>
1725.30455961529

> <r_psp_Prime_NB14_LJ>
4236.52699297033

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25534.3110064962

> <r_psp_Prime_NB14_SGB>
-15615.3109537612

> <r_psp_Prime_NBShort_LJ>
-7879.92507412044

> <r_psp_Prime_NBShort_Lipo>
-2170.53419323007

> <r_psp_Prime_NBShort_Elec>
-53052.8961958923

> <r_psp_Prime_NBShort_SGB>
18023.587037211

> <r_psp_Prime_NBLong_LJ>
-414.578264990792

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.389239878

> <r_psp_Prime_NBLong_SGB>
-1162.09568147414

> <r_psp_Prime_Self_SGB>
-34758.8703710236

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
335

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKG8zKVtjSF1bY0hdYzNbTkgyXSljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0004

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0004

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
30.205955

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,29391722-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1622

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.22389059882712

> <r_i_glide_ligand_efficiency>
-0.342662108284463

> <r_i_glide_ligand_efficiency_sa>
-0.988408555820724

> <r_i_glide_ligand_efficiency_ln>
-1.96835439004917

> <r_i_glide_gscore>
-8.22389059882712

> <r_i_glide_evdw>
-41.825626373291

> <r_i_glide_ecoul>
-0.794711351394653

> <r_i_glide_energy>
-42.6203377246857

> <r_i_glide_einternal>
1.90180718898773

> <r_i_glide_emodel>
-61.6999154532152

> <i_i_glide_confnum>
37

> <i_i_glide_posenum>
339

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
29391722

> <s_rge_R1_s_m_title>
29391722

> <s_rge_R1_s_m_entry_id>
17333

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.688

> <s_rge_R1_s_m_smiles>
[*]c1ccc(o1)N

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
557

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
688

> <r_rge_R1_r_sd_MW>
83.0886

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
39.16

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.3644

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Nc1ccco1

> <i_rge_R1_i_sd_canvasUID>
629

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Nc1ccco1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
5c90c538454d2079a37b5574ec75edaece22433da6aaa2abdc2deb3c

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-35.9183997173604

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.64996843196059

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.07168855901546

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0268130556499955

> <r_psp_MMGBSA_dG_Bind_Lipo>
-19.0721588305896

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
32.0704759051914

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.3116238632751

> <r_psp_Lig_Strain_Energy>
2.41856376538161

> <r_psp_Lig_Strain_Coulomb>
-0.362346446728615

> <r_psp_Lig_Strain_Covalent>
1.07188942712906

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.00752311703562925

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.30436871376142

> <r_psp_Lig_Strain_vdW>
1.41217518825539

> <r_psp_Ligand_Energy>
-14.2450356179171

> <r_psp_Ligand_Coulomb>
-36.6301671430762

> <r_psp_Ligand_Covalent>
23.9944869130987

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-0.937402061998154

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.3224318898116

> <r_psp_Ligand_vdW>
10.6504785638702

> <r_psp_Complex_Energy>
-34145.4144760691

> <r_psp_Complex_Coulomb>
-26500.195949518

> <r_psp_Complex_Covalent>
4415.47270129352

> <r_psp_Complex_Hbond>
-550.124418138831

> <r_psp_Complex_Lipo>
-2170.53419323007

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5185.80373634721

> <r_psp_Complex_vdW>
-4057.97634614089

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-38.3369634826886

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.28762198527329

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0268130556497681

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-19.0646357135488

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
31.7661071914317

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.723799051535

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.49659998822335

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.24489998233503

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.59692124033002

> <r_i_glide_lipo>
-4.55181721753178

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.17733543775483

> <r_i_glide_erotb>
0.715750077833241

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1535

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   323.394

> <r_qp_dipole>
     5.192

> <r_qp_SASA>
   616.336

> <r_qp_FOSA>
   237.590

> <r_qp_FISA>
   112.093

> <r_qp_PISA>
   266.652

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1061.354

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0254030

> <r_qp_ACxDN^.5/SA>
   0.0113574

> <r_qp_glob>
   0.8164345

> <r_qp_QPpolrz>
    36.942

> <r_qp_QPlogPC16>
    11.613

> <r_qp_QPlogPoct>
    20.094

> <r_qp_QPlogPw>
    12.423

> <r_qp_QPlogPo/w>
     3.356

> <r_qp_QPlogS>
    -5.105

> <r_qp_CIQPlogS>
    -4.834

> <r_qp_QPlogHERG>
    -5.774

> <r_qp_QPPCaco>
   856.878

> <r_qp_QPlogBB>
    -0.738

> <r_qp_QPPMDCK>
   418.643

> <r_qp_QPlogKp>
    -2.358

> <r_qp_IP(eV)>
     7.302

> <r_qp_EA(eV)>
     0.421

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.389

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    81.238

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0111446618111996

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,29391722
                    3D
 Structure written by MMmdl.
 45 48  0  0  1  0            999 V2000
   -3.2806   -1.6977    0.1498 C   0  0  0  0  0  0
   -2.2252   -0.7816    0.0772 C   0  0  0  0  0  0
   -0.8599   -1.1838    0.0445 C   0  0  0  0  0  0
   -0.5700   -2.5596    0.0931 C   0  0  0  0  0  0
   -1.6180   -3.4754    0.1664 C   0  0  0  0  0  0
   -2.9429   -3.0501    0.1932 C   0  0  0  0  0  0
   -0.0575    0.0126   -0.0324 C   0  0  0  0  0  0
   -0.9441    1.0999   -0.0316 C   0  0  0  0  0  0
   -2.2263    0.5917    0.0185 N   0  0  0  0  0  0
   -0.6689    2.5159   -0.1754 C   0  0  0  0  0  0
   -1.6361    3.3319    0.2914 N   0  0  0  0  0  0
    0.3806    2.9216   -0.6764 O   0  0  0  0  0  0
   -1.6136    4.7958    0.2545 C   0  0  0  0  0  0
   -1.7262    5.4176   -1.1635 C   0  0  0  0  0  0
   -1.7509    6.9589   -1.1629 C   0  0  0  0  0  0
   -2.8006    7.5262   -0.1940 C   0  0  0  0  0  0
   -2.5960    6.9819    1.2290 C   0  0  0  0  0  0
   -2.5883    5.4409    1.2696 C   0  0  0  0  0  0
   -4.3133   -1.3813    0.1719 H   0  0  0  0  0  0
    0.4512   -2.9104    0.0771 H   0  0  0  0  0  0
   -1.3988   -4.5326    0.2040 H   0  0  0  0  0  0
   -3.7301   -3.7877    0.2502 H   0  0  0  0  0  0
   -3.0373    1.1929    0.0026 H   0  0  0  0  0  0
   -2.4906    2.9146    0.6288 H   0  0  0  0  0  0
   -0.6242    5.0908    0.6137 H   0  0  0  0  0  0
   -0.9063    5.0770   -1.7971 H   0  0  0  0  0  0
   -2.6491    5.0673   -1.6283 H   0  0  0  0  0  0
   -0.7646    7.3347   -0.8865 H   0  0  0  0  0  0
   -1.9414    7.3261   -2.1723 H   0  0  0  0  0  0
   -2.7489    8.6157   -0.1860 H   0  0  0  0  0  0
   -3.8011    7.2701   -0.5457 H   0  0  0  0  0  0
   -1.6523    7.3577    1.6276 H   0  0  0  0  0  0
   -3.3760    7.3654    1.8879 H   0  0  0  0  0  0
   -3.6013    5.0972    1.0531 H   0  0  0  0  0  0
   -2.3517    5.1097    2.2821 H   0  0  0  0  0  0
    4.7498   -0.8920   -1.0415 N   0  0  0  0  0  0
    3.5411   -0.4431   -0.5968 C   0  0  0  0  0  0
    2.2299   -0.8032   -0.8562 C   0  0  0  0  0  0
    1.4030    0.0309   -0.0928 C   0  0  0  0  0  0
    2.2762    0.8600    0.6027 C   0  0  0  0  0  0
    3.5679    0.5761    0.2962 O   0  0  0  0  0  0
    4.8215   -1.6389   -1.7170 H   0  0  0  0  0  0
    5.6155   -0.4920   -0.7098 H   0  0  0  0  0  0
    1.9056   -1.5839   -1.5278 H   0  0  0  0  0  0
    2.1256    1.6591    1.3135 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 37 41  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 38 44  1  0  0  0
 39 40  2  0  0  0
 40 41  1  0  0  0
 40 45  1  0  0  0
M  END
> <s_m_entry_id>
7342

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34152.6860191937

> <r_psp_Prime_Solv_GB>
-5185.023956637

> <r_psp_Prime_Coulomb>
-26508.5311369124

> <r_psp_Prime_vdW>
-4060.55778678648

> <r_psp_Prime_Covalent>
4420.39167950207

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2171.89748946889

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.814794903413

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.635559959792

> <r_psp_Prime_Bond_SGB>
49993.6474457763

> <r_psp_Prime_Angle_Covalent>
2224.37637258046

> <r_psp_Prime_Angle_SGB>
-21671.33888807

> <r_psp_Prime_Torsion_Covalent>
1728.37974696181

> <r_psp_Prime_NB14_LJ>
4236.78950388224

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25521.3907774546

> <r_psp_Prime_NB14_SGB>
-15612.8053775287

> <r_psp_Prime_NBShort_LJ>
-7882.52271601278

> <r_psp_Prime_NBShort_Lipo>
-2171.89748946889

> <r_psp_Prime_NBShort_Elec>
-53048.2706124131

> <r_psp_Prime_NBShort_SGB>
18019.8571609288

> <r_psp_Prime_NBLong_LJ>
-414.824574655932

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.34869804598

> <r_psp_Prime_NBLong_SGB>
-1161.4706358319

> <r_psp_Prime_Self_SGB>
-34752.9136619115

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
266

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKFtjSF1vMylbY0hdYzNbTkgyXSljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0004

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0004

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
31.146815

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,29391722-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1621

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-9.133653260819

> <r_i_glide_ligand_efficiency>
-0.380568885867458

> <r_i_glide_ligand_efficiency_sa>
-1.09775062306652

> <r_i_glide_ligand_efficiency_ln>
-2.18610234135216

> <r_i_glide_gscore>
-9.133653260819

> <r_i_glide_evdw>
-44.7991981506348

> <r_i_glide_ecoul>
-1.67774569988251

> <r_i_glide_energy>
-46.4769438505173

> <r_i_glide_einternal>
3.24146914482117

> <r_i_glide_emodel>
-68.7185692015237

> <i_i_glide_confnum>
31

> <i_i_glide_posenum>
161

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
29391722

> <s_rge_R1_s_m_title>
29391722

> <s_rge_R1_s_m_entry_id>
17332

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.688

> <s_rge_R1_s_m_smiles>
[*]c1cc(N)oc1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
557

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
688

> <r_rge_R1_r_sd_MW>
83.0886

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
39.16

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.3644

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Nc1ccco1

> <i_rge_R1_i_sd_canvasUID>
629

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Nc1ccco1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
4ab86286e1614c33b63d9666e9cdcafb07d4509713ecc734b8e60109

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-42.2195907263376

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-8.54307033148143

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.52924040227117

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.71718982023242

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.2771719483235

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
31.6410133261934

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.8524123546708

> <r_psp_Lig_Strain_Energy>
5.04624829682729

> <r_psp_Lig_Strain_Coulomb>
-0.198933729483237

> <r_psp_Lig_Strain_Covalent>
3.52944127038426

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0203990061121715

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.441804372404505

> <r_psp_Lig_Strain_vdW>
2.13714612221858

> <r_psp_Ligand_Energy>
-15.2153877335715

> <r_psp_Ligand_Coulomb>
-41.0722526379529

> <r_psp_Ligand_Covalent>
26.4559132783844

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.09568518308666

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.1131896006001

> <r_psp_Ligand_vdW>
10.6098264096839

> <r_psp_Complex_Energy>
-34152.6860191937

> <r_psp_Complex_Coulomb>
-26508.5311369124

> <r_psp_Complex_Covalent>
4420.39167950207

> <r_psp_Complex_Hbond>
-550.814794903413

> <r_psp_Complex_Lipo>
-2171.89748946889

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5185.023956637

> <r_psp_Complex_vdW>
-4060.55778678648

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-47.2658390231154

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-8.34413660203791

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.717189820232193

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.2975709544307

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
32.0828176985997

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.9895584768938

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.7591496135974

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.6387244203961

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.1050853915929

> <r_i_glide_lipo>
-5.01116755715807

> <r_i_glide_hbond>
-0.126766683625406

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.21984733535465

> <r_i_glide_erotb>
0.715750077833241

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
208

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   323.394

> <r_qp_dipole>
     3.603

> <r_qp_SASA>
   599.299

> <r_qp_FOSA>
   237.414

> <r_qp_FISA>
   112.955

> <r_qp_PISA>
   248.929

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1042.861

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0124461

> <r_qp_ACxDN^.5/SA>
   0.0116803

> <r_qp_glob>
   0.8298621

> <r_qp_QPpolrz>
    36.032

> <r_qp_QPlogPC16>
    11.331

> <r_qp_QPlogPoct>
    19.618

> <r_qp_QPlogPw>
    12.267

> <r_qp_QPlogPo/w>
     3.222

> <r_qp_QPlogS>
    -4.814

> <r_qp_CIQPlogS>
    -4.834

> <r_qp_QPlogHERG>
    -5.472

> <r_qp_QPPCaco>
   840.904

> <r_qp_QPlogBB>
    -0.711

> <r_qp_QPPMDCK>
   410.214

> <r_qp_QPlogKp>
    -2.436

> <r_qp_IP(eV)>
     7.509

> <r_qp_EA(eV)>
     0.332

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.349

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    82.358

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0181688650540984

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,29391722
                    3D
 Structure written by MMmdl.
 45 48  0  0  1  0            999 V2000
   -3.2978    1.7080    0.2376 C   0  0  0  0  0  0
   -2.2407    0.7967    0.1368 C   0  0  0  0  0  0
   -0.8775    1.2044    0.0851 C   0  0  0  0  0  0
   -0.5912    2.5802    0.1491 C   0  0  0  0  0  0
   -1.6409    3.4912    0.2520 C   0  0  0  0  0  0
   -2.9639    3.0609    0.2936 C   0  0  0  0  0  0
   -0.0736    0.0122   -0.0246 C   0  0  0  0  0  0
   -0.9550   -1.0786   -0.0097 C   0  0  0  0  0  0
   -2.2382   -0.5760    0.0652 N   0  0  0  0  0  0
   -0.6738   -2.4930   -0.1614 C   0  0  0  0  0  0
   -1.6392   -3.3160    0.2971 N   0  0  0  0  0  0
    0.3793   -2.8912   -0.6610 O   0  0  0  0  0  0
   -1.6124   -4.7796    0.2496 C   0  0  0  0  0  0
   -2.5929   -5.4348    1.2528 C   0  0  0  0  0  0
   -2.5987   -6.9755    1.1996 C   0  0  0  0  0  0
   -2.7929   -7.5071   -0.2293 C   0  0  0  0  0  0
   -1.7334   -6.9334   -1.1836 C   0  0  0  0  0  0
   -1.7092   -5.3922   -1.1738 C   0  0  0  0  0  0
   -4.3286    1.3876    0.2737 H   0  0  0  0  0  0
    0.4286    2.9344    0.1219 H   0  0  0  0  0  0
   -1.4248    4.5485    0.3012 H   0  0  0  0  0  0
   -3.7527    3.7948    0.3737 H   0  0  0  0  0  0
   -3.0471   -1.1800    0.0595 H   0  0  0  0  0  0
   -2.4934   -2.9037    0.6416 H   0  0  0  0  0  0
   -0.6252   -5.0743    0.6151 H   0  0  0  0  0  0
   -2.3644   -5.1113    2.2696 H   0  0  0  0  0  0
   -3.6050   -5.0917    1.0314 H   0  0  0  0  0  0
   -1.6573   -7.3539    1.6011 H   0  0  0  0  0  0
   -3.3826   -7.3655    1.8498 H   0  0  0  0  0  0
   -2.7440   -8.5967   -0.2308 H   0  0  0  0  0  0
   -3.7900   -7.2450   -0.5865 H   0  0  0  0  0  0
   -0.7499   -7.3102   -0.8986 H   0  0  0  0  0  0
   -1.9125   -7.2945   -2.1970 H   0  0  0  0  0  0
   -2.6270   -5.0393   -1.6468 H   0  0  0  0  0  0
   -0.8819   -5.0483   -1.7958 H   0  0  0  0  0  0
    1.9537    1.6371   -1.9707 N   0  0  0  0  0  0
    2.2008    0.7282   -0.9821 C   0  0  0  0  0  0
    1.3875   -0.0075   -0.1204 C   0  0  0  0  0  0
    2.2695   -0.7751    0.6518 C   0  0  0  0  0  0
    3.5529   -0.4767    0.2315 C   0  0  0  0  0  0
    3.5103    0.4412   -0.7647 O   0  0  0  0  0  0
    1.0121    1.9062   -2.2162 H   0  0  0  0  0  0
    2.7032    2.0618   -2.4972 H   0  0  0  0  0  0
    1.9981   -1.4732    1.4300 H   0  0  0  0  0  0
    4.5332   -0.8181    0.5294 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 37 41  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 39 44  1  0  0  0
 40 41  1  0  0  0
 40 45  1  0  0  0
M  END
> <s_m_entry_id>
7401

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34133.933183806

> <r_psp_Prime_Solv_GB>
-5188.44834623192

> <r_psp_Prime_Coulomb>
-26485.3132855735

> <r_psp_Prime_vdW>
-4061.82067550024

> <r_psp_Prime_Covalent>
4422.08437450285

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.32309596053

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.859621055087

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.129446703749

> <r_psp_Prime_Bond_SGB>
50000.4401483462

> <r_psp_Prime_Angle_Covalent>
2223.46900366015

> <r_psp_Prime_Angle_SGB>
-21665.2878717409

> <r_psp_Prime_Torsion_Covalent>
1731.48592413896

> <r_psp_Prime_NB14_LJ>
4236.84451270359

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25599.9587271329

> <r_psp_Prime_NB14_SGB>
-15640.8204096283

> <r_psp_Prime_NBShort_LJ>
-7883.71089975782

> <r_psp_Prime_NBShort_Lipo>
-2173.32309596053

> <r_psp_Prime_NBShort_Elec>
-53103.2659533598

> <r_psp_Prime_NBShort_SGB>
18039.7363476457

> <r_psp_Prime_NBLong_LJ>
-414.95428844601

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.99394065337

> <r_psp_Prime_NBLong_SGB>
-1163.24044357834

> <r_psp_Prime_Self_SGB>
-34759.2761172762

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
325

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKGMzW05IMl0pW2NIXVtjSF1vMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0004

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0004

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
33.325506

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,29391722-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1620

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.61047250863891

> <r_i_glide_ligand_efficiency>
-0.358769687859955

> <r_i_glide_ligand_efficiency_sa>
-1.03487085521439

> <r_i_glide_ligand_efficiency_ln>
-2.06088118015508

> <r_i_glide_gscore>
-8.61047250863891

> <r_i_glide_evdw>
-40.9785461425781

> <r_i_glide_ecoul>
-1.06683850288391

> <r_i_glide_energy>
-42.045384645462

> <r_i_glide_einternal>
2.88764667510986

> <r_i_glide_emodel>
-59.9689770939923

> <i_i_glide_confnum>
5

> <i_i_glide_posenum>
225

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
29391722

> <s_rge_R1_s_m_title>
29391722

> <s_rge_R1_s_m_entry_id>
17331

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.688

> <s_rge_R1_s_m_smiles>
[*]c1c(N)occ1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
557

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
688

> <r_rge_R1_r_sd_MW>
83.0886

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
39.16

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.3644

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Nc1ccco1

> <i_rge_R1_i_sd_canvasUID>
629

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Nc1ccco1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
fa2ed5ca87b827ceda7815c75bf6ffd5b103a0bb136a12a09101b1f3

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-44.2141020232302

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-7.60412725737478

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.82915311191391

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.762015971905839

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.2768414465941

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.6430422473632

> <r_psp_MMGBSA_dG_Bind_vdW>
-49.0433127065357

> <r_psp_Lig_Strain_Energy>
6.65659339652319

> <r_psp_Lig_Strain_Coulomb>
0.357989677515135

> <r_psp_Lig_Strain_Covalent>
5.82935398002751

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.166665295857122

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.00108779170045636

> <r_psp_Lig_Strain_vdW>
0.301496651422969

> <r_psp_Ligand_Energy>
5.53195895100271

> <r_psp_Ligand_Coulomb>
-18.793344373153

> <r_psp_Ligand_Covalent>
25.8486955695276

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.52162217645989

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.5396081166957

> <r_psp_Ligand_vdW>
10.5378380477837

> <r_psp_Complex_Energy>
-34133.933183806

> <r_psp_Complex_Coulomb>
-26485.3132855735

> <r_psp_Complex_Covalent>
4422.08437450285

> <r_psp_Complex_Hbond>
-550.859621055087

> <r_psp_Complex_Lipo>
-2173.32309596053

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.44834623192

> <r_psp_Complex_vdW>
-4061.82067550024

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.8706954197041

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-7.96211693493024

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.762015971905612

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.4435067424461

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.6419544556647

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.3448093579632

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.84225425096793

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.76338137645189

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.582463467099

> <r_i_glide_lipo>
-4.88863123017435

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.22863827373631

> <r_i_glide_erotb>
0.715750077833241

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
877

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   323.394

> <r_qp_dipole>
     6.204

> <r_qp_SASA>
   598.176

> <r_qp_FOSA>
   239.707

> <r_qp_FISA>
    96.464

> <r_qp_PISA>
   262.005

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1041.331

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0369639

> <r_qp_ACxDN^.5/SA>
   0.0117022

> <r_qp_glob>
   0.8306061

> <r_qp_QPpolrz>
    36.096

> <r_qp_QPlogPC16>
    11.293

> <r_qp_QPlogPoct>
    19.918

> <r_qp_QPlogPw>
    12.241

> <r_qp_QPlogPo/w>
     3.343

> <r_qp_QPlogS>
    -4.795

> <r_qp_CIQPlogS>
    -4.834

> <r_qp_QPlogHERG>
    -5.522

> <r_qp_QPPCaco>
  1205.390

> <r_qp_QPlogBB>
    -0.549

> <r_qp_QPPMDCK>
   605.396

> <r_qp_QPlogKp>
    -2.086

> <r_qp_IP(eV)>
     7.424

> <r_qp_EA(eV)>
     0.359

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.346

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    80.958

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0425004103600872

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,29542286
                    3D
 Structure written by MMmdl.
 49 52  0  0  1  0            999 V2000
   -3.3404   -1.4292    0.2312 C   0  0  0  0  0  0
   -2.1929   -0.6302    0.1796 C   0  0  0  0  0  0
   -0.8870   -1.1729    0.0136 C   0  0  0  0  0  0
   -0.7545   -2.5682   -0.1035 C   0  0  0  0  0  0
   -1.8951   -3.3673   -0.0554 C   0  0  0  0  0  0
   -3.1585   -2.8066    0.1089 C   0  0  0  0  0  0
    0.0465   -0.0732    0.0177 C   0  0  0  0  0  0
   -0.7158    1.0995    0.1423 C   0  0  0  0  0  0
   -2.0368    0.7324    0.2723 N   0  0  0  0  0  0
   -0.3125    2.4874    0.2503 C   0  0  0  0  0  0
    0.9362    2.7471   -0.1803 N   0  0  0  0  0  0
   -1.0821    3.3506    0.6781 O   0  0  0  0  0  0
    1.6000    4.0505   -0.1779 C   0  0  0  0  0  0
    1.9237    4.6182    1.2300 C   0  0  0  0  0  0
    2.6746    5.9640    1.1971 C   0  0  0  0  0  0
    3.9137    5.9194    0.2888 C   0  0  0  0  0  0
    3.5462    5.4611   -1.1316 C   0  0  0  0  0  0
    2.8149    4.1044   -1.1354 C   0  0  0  0  0  0
   -4.3264   -1.0078    0.3605 H   0  0  0  0  0  0
    0.2179   -3.0216   -0.2280 H   0  0  0  0  0  0
   -1.7972   -4.4394   -0.1449 H   0  0  0  0  0  0
   -4.0209   -3.4564    0.1442 H   0  0  0  0  0  0
   -2.7661    1.4184    0.4055 H   0  0  0  0  0  0
    1.5171    1.9594   -0.4299 H   0  0  0  0  0  0
    0.8855    4.7539   -0.6134 H   0  0  0  0  0  0
    1.0099    4.7367    1.8137 H   0  0  0  0  0  0
    2.5472    3.8987    1.7633 H   0  0  0  0  0  0
    1.9981    6.7451    0.8463 H   0  0  0  0  0  0
    2.9664    6.2490    2.2085 H   0  0  0  0  0  0
    4.3838    6.9028    0.2522 H   0  0  0  0  0  0
    4.6560    5.2416    0.7131 H   0  0  0  0  0  0
    2.9113    6.2140   -1.6013 H   0  0  0  0  0  0
    4.4455    5.3991   -1.7454 H   0  0  0  0  0  0
    3.5325    3.3384   -0.8364 H   0  0  0  0  0  0
    2.5040    3.8650   -2.1536 H   0  0  0  0  0  0
    5.1879   -0.8982   -1.6162 O   0  0  0  0  0  0
    4.5950   -0.7312   -0.3448 C   0  0  0  0  0  0
    3.1865   -1.3586   -0.3157 C   0  0  0  0  0  0
    2.3005   -0.9025    0.8296 C   0  0  0  0  0  0
    1.4187   -0.1763   -0.0868 N   0  0  0  0  0  0
    2.1560   -0.7178   -1.2301 C   0  0  0  0  0  0
    6.0621   -0.5015   -1.6006 H   0  0  0  0  0  0
    5.2352   -1.1990    0.4035 H   0  0  0  0  0  0
    4.5587    0.3353   -0.1169 H   0  0  0  0  0  0
    3.2794   -2.4412   -0.4168 H   0  0  0  0  0  0
    1.7959   -1.7119    1.3594 H   0  0  0  0  0  0
    2.7828   -0.2477    1.5567 H   0  0  0  0  0  0
    2.5409    0.0626   -1.8881 H   0  0  0  0  0  0
    1.5734   -1.4265   -1.8204 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 37 38  1  0  0  0
 37 43  1  0  0  0
 37 44  1  0  0  0
 38 41  1  0  0  0
 38 39  1  0  0  0
 38 45  1  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 41 48  1  0  0  0
 41 49  1  0  0  0
M  END
> <s_m_entry_id>
7446

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34123.8430544117

> <r_psp_Prime_Solv_GB>
-5187.42446133218

> <r_psp_Prime_Coulomb>
-26473.1874642169

> <r_psp_Prime_vdW>
-4058.8720903359

> <r_psp_Prime_Covalent>
4417.72694075323

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.27760763077

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.55583766165

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.166930932522

> <r_psp_Prime_Bond_SGB>
49981.4546009074

> <r_psp_Prime_Angle_Covalent>
2223.64634892784

> <r_psp_Prime_Angle_SGB>
-21653.9923866253

> <r_psp_Prime_Torsion_Covalent>
1726.91366089287

> <r_psp_Prime_NB14_LJ>
4238.55020938373

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25554.4716036967

> <r_psp_Prime_NB14_SGB>
-15624.1182406596

> <r_psp_Prime_NBShort_LJ>
-7882.7337495832

> <r_psp_Prime_NBShort_Lipo>
-2175.27760763077

> <r_psp_Prime_NBShort_Elec>
-53045.1014503709

> <r_psp_Prime_NBShort_SGB>
18023.0062281524

> <r_psp_Prime_NBLong_LJ>
-414.688550136432

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.4423824573

> <r_psp_Prime_NBLong_SGB>
-1163.16051362791

> <r_psp_Prime_Self_SGB>
-34750.6141494792

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
370

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oW0NIMl0zKVtDSDJdW0NIXTNbQ0gyXVtPSF0pYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0118

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0118

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
30.166304

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,29542286-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1624

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.83320295816323

> <r_i_glide_ligand_efficiency>
-0.368050123256801

> <r_i_glide_ligand_efficiency_sa>
-1.06164026311277

> <r_i_glide_ligand_efficiency_ln>
-2.1141907971606

> <r_i_glide_gscore>
-8.83320295816323

> <r_i_glide_evdw>
-45.4675941467285

> <r_i_glide_ecoul>
-1.91400980949402

> <r_i_glide_energy>
-47.3816039562225

> <r_i_glide_einternal>
4.26106071472168

> <r_i_glide_emodel>
-68.65917257688

> <i_i_glide_confnum>
151

> <i_i_glide_posenum>
266

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
29542286

> <s_rge_R1_s_m_title>
29542286

> <s_rge_R1_s_m_entry_id>
17335

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.689

> <s_rge_R1_s_m_smiles>
[*]N(C1)CC1CO

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
558

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
689

> <r_rge_R1_r_sd_MW>
87.1204

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
32.26

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.8802

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCC1CNC1

> <i_rge_R1_i_sd_canvasUID>
630

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCC1CNC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
1f185db22b62dd9091a8403c9c4eb241c27a6f17211e0107302db777

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-42.884738585868

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.6231572374345

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.30129476202274

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.458232578469392

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.1715930051882

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
30.2793090001378

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.2123595268413

> <r_psp_Lig_Strain_Energy>
6.08943559612746

> <r_psp_Lig_Strain_Coulomb>
0.285086388691941

> <r_psp_Lig_Strain_Covalent>
3.30149563013713

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0575762230150096

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.261757674760418

> <r_psp_Lig_Strain_vdW>
2.18351967952302

> <r_psp_Ligand_Energy>
14.2927249079275

> <r_psp_Ligand_Coulomb>
-7.64849303648124

> <r_psp_Ligand_Covalent>
24.0191201697991

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.58138228809742

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.1519899697269

> <r_psp_Ligand_vdW>
10.6554700324339

> <r_psp_Complex_Energy>
-34123.8430544117

> <r_psp_Complex_Coulomb>
-26473.1874642169

> <r_psp_Complex_Covalent>
4417.72694075323

> <r_psp_Complex_Hbond>
-550.55583766165

> <r_psp_Complex_Lipo>
-2175.27760763077

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.42446133218

> <r_psp_Complex_vdW>
-4058.8720903359

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.9741741819453

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.90824362616695

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.00020086811400688

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.458232578469165

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.2291692281983

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
30.0175513253789

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.3958792063686

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.7868641077445

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.68029616161675

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.2642857960249

> <r_i_glide_lipo>
-4.66197022087579

> <r_i_glide_hbond>
-0.203976525470588

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.28211025650738

> <r_i_glide_erotb>
0.875335223451053

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
517

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   327.425

> <r_qp_dipole>
     3.934

> <r_qp_SASA>
   605.397

> <r_qp_FOSA>
   328.815

> <r_qp_FISA>
   113.782

> <r_qp_PISA>
   162.799

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1094.062

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0141426

> <r_qp_ACxDN^.5/SA>
   0.0120163

> <r_qp_glob>
   0.8481767

> <r_qp_QPpolrz>
    36.617

> <r_qp_QPlogPC16>
    11.025

> <r_qp_QPlogPoct>
    18.681

> <r_qp_QPlogPw>
    10.706

> <r_qp_QPlogPo/w>
     3.424

> <r_qp_QPlogS>
    -4.835

> <r_qp_CIQPlogS>
    -4.321

> <r_qp_QPlogHERG>
    -4.765

> <r_qp_QPPCaco>
   825.855

> <r_qp_QPlogBB>
    -0.732

> <r_qp_QPPMDCK>
   402.284

> <r_qp_QPlogKp>
    -2.659

> <r_qp_IP(eV)>
     8.416

> <r_qp_EA(eV)>
     0.481

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.467

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    74.605

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0104868711595787

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,29915383
                    3D
 Structure written by MMmdl.
 52 54  0  0  1  0            999 V2000
    3.1804   -4.4597    1.6869 C   0  0  0  0  0  0
    2.7882   -3.4661    0.7830 C   0  0  0  0  0  0
    2.3010   -2.1953    1.2051 C   0  0  0  0  0  0
    2.2458   -1.9256    2.5839 C   0  0  0  0  0  0
    2.6377   -2.9123    3.4865 C   0  0  0  0  0  0
    3.0897   -4.1524    3.0444 C   0  0  0  0  0  0
    1.9723   -1.4570    0.0131 C   0  0  0  0  0  0
    2.3243   -2.2448   -1.0837 C   0  0  0  0  0  0
    2.7919   -3.4473   -0.5937 N   0  0  0  0  0  0
    2.3021   -1.8966   -2.4878 C   0  0  0  0  0  0
    2.4063   -2.9384   -3.3376 N   0  0  0  0  0  0
    2.1757   -0.7275   -2.8547 O   0  0  0  0  0  0
    2.4136   -2.8511   -4.7995 C   0  0  0  0  0  0
    3.6723   -2.1795   -5.4121 C   0  0  0  0  0  0
    3.6665   -2.1461   -6.9533 C   0  0  0  0  0  0
    3.3849   -3.5266   -7.5677 C   0  0  0  0  0  0
    2.0741   -4.1199   -7.0267 C   0  0  0  0  0  0
    2.0569   -4.1910   -5.4870 C   0  0  0  0  0  0
    3.5466   -5.4211    1.3579 H   0  0  0  0  0  0
    1.9051   -0.9685    2.9482 H   0  0  0  0  0  0
    2.5915   -2.7115    4.5470 H   0  0  0  0  0  0
    3.3861   -4.8929    3.7728 H   0  0  0  0  0  0
    3.1112   -4.1842   -1.2055 H   0  0  0  0  0  0
    2.5736   -3.8553   -2.9513 H   0  0  0  0  0  0
    1.5840   -2.1899   -5.0636 H   0  0  0  0  0  0
    3.7834   -1.1611   -5.0375 H   0  0  0  0  0  0
    4.5571   -2.7310   -5.0905 H   0  0  0  0  0  0
    2.9087   -1.4390   -7.2947 H   0  0  0  0  0  0
    4.6210   -1.7653   -7.3190 H   0  0  0  0  0  0
    3.3356   -3.4462   -8.6543 H   0  0  0  0  0  0
    4.2129   -4.2024   -7.3481 H   0  0  0  0  0  0
    1.2345   -3.5124   -7.3686 H   0  0  0  0  0  0
    1.9172   -5.1149   -7.4452 H   0  0  0  0  0  0
    2.7801   -4.9485   -5.1801 H   0  0  0  0  0  0
    1.0768   -4.5361   -5.1542 H   0  0  0  0  0  0
   -0.4421   -0.2417    1.4825 C   0  0  0  0  0  0
    0.0510    0.0135    0.0397 C   0  0  0  0  0  0
   -0.7380   -0.9031   -0.9341 C   0  0  0  0  0  0
    1.4802   -0.1740   -0.0372 O   0  0  0  0  0  0
   -0.1779    1.5092   -0.3080 C   0  0  0  0  0  0
    0.3305    1.9609   -1.6899 C   0  0  0  0  0  0
   -1.4929    0.0266    1.5979 H   0  0  0  0  0  0
    0.1237    0.3474    2.2047 H   0  0  0  0  0  0
   -0.3488   -1.2902    1.7643 H   0  0  0  0  0  0
   -1.8029   -0.6682   -0.9242 H   0  0  0  0  0  0
   -0.6374   -1.9567   -0.6713 H   0  0  0  0  0  0
   -0.3940   -0.7986   -1.9619 H   0  0  0  0  0  0
   -1.2419    1.7409   -0.2389 H   0  0  0  0  0  0
    0.3031    2.1307    0.4491 H   0  0  0  0  0  0
    0.1583    3.0279   -1.8328 H   0  0  0  0  0  0
   -0.1787    1.4402   -2.5006 H   0  0  0  0  0  0
    1.4012    1.7868   -1.7987 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 38 45  1  0  0  0
 38 46  1  0  0  0
 38 47  1  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
M  END
> <s_m_entry_id>
7961

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34115.5416918562

> <r_psp_Prime_Solv_GB>
-5198.44379758653

> <r_psp_Prime_Coulomb>
-26490.5317468148

> <r_psp_Prime_vdW>
-4038.27031241101

> <r_psp_Prime_Covalent>
4438.33016216858

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.5679807809

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.098829759536

> <r_psp_Prime_Packing>
-57.5512951116023

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.426169883968

> <r_psp_Prime_Bond_SGB>
49966.9320374012

> <r_psp_Prime_Angle_Covalent>
2230.06123557495

> <r_psp_Prime_Angle_SGB>
-21657.223253845

> <r_psp_Prime_Torsion_Covalent>
1739.84275670966

> <r_psp_Prime_NB14_LJ>
4240.34032828558

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25538.760583109

> <r_psp_Prime_NB14_SGB>
-15618.378433371

> <r_psp_Prime_NBShort_LJ>
-7863.61921940576

> <r_psp_Prime_NBShort_Lipo>
-2178.5679807809

> <r_psp_Prime_NBShort_Elec>
-53046.0383004465

> <r_psp_Prime_NBShort_SGB>
18016.245416766

> <r_psp_Prime_NBLong_LJ>
-414.991421290833

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.74597052266

> <r_psp_Prime_NBLong_SGB>
-1170.41457960595

> <r_psp_Prime_Self_SGB>
-34735.6049849318

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
885

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE9DKFtDSDNdKShbQ0gzXSlbQ0gyXVtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.979015

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,29915383-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2314

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-6.34491676203757

> <r_i_glide_ligand_efficiency>
-0.264371531751565

> <r_i_glide_ligand_efficiency_sa>
-0.762579455332574

> <r_i_glide_ligand_efficiency_ln>
-1.51862973041426

> <r_i_glide_gscore>
-6.34491676203757

> <r_i_glide_evdw>
-36.6061363220215

> <r_i_glide_ecoul>
1.13401365280151

> <r_i_glide_energy>
-35.47212266922

> <r_i_glide_einternal>
13.8060598373413

> <r_i_glide_emodel>
-34.1575588244719

> <i_i_glide_confnum>
143

> <i_i_glide_posenum>
363

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
29915383

> <s_rge_R1_s_m_title>
29915383

> <s_rge_R1_s_m_entry_id>
17887

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.953

> <s_rge_R1_s_m_smiles>
[*]OC(C)(C)CC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
788

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
953

> <r_rge_R1_r_sd_MW>
88.1482

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.097

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(C)(O)CC

> <i_rge_R1_i_sd_canvasUID>
894

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(C)(O)CC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
6df248ae7c3ef3c45c0fd8bfeaf3f30cd81eea5899c49040de7f98ad

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-8.44487766429665

> <r_psp_MMGBSA_dG_Bind_Coulomb>
9.11292311238503

> <r_psp_MMGBSA_dG_Bind_Covalent>
21.9060966505385

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00122467635503654

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.7301892073842

> <r_psp_MMGBSA_dG_Bind_Packing>
-1.7066526843934

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
13.2201048907882

> <r_psp_MMGBSA_dG_Bind_vdW>
-26.2459357497814

> <r_psp_Lig_Strain_Energy>
31.4488124598022

> <r_psp_Lig_Strain_Coulomb>
4.35086799312217

> <r_psp_Lig_Strain_Covalent>
21.906297518652

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.912764512895887

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.31155933393742

> <r_psp_Lig_Strain_vdW>
5.5904417690696

> <r_psp_Ligand_Energy>
-11.8457734580897

> <r_psp_Ligand_Coulomb>
-40.7288559842221

> <r_psp_Ligand_Covalent>
26.0175396966296

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-3.31315923603438

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-5.1121221147275

> <r_psp_Ligand_vdW>
11.2908241802646

> <r_psp_Complex_Energy>
-34115.5416918562

> <r_psp_Complex_Coulomb>
-26490.5317468148

> <r_psp_Complex_Covalent>
4438.33016216858

> <r_psp_Complex_Hbond>
-550.098829759536

> <r_psp_Complex_Lipo>
-2178.5679807809

> <r_psp_Complex_Packing>
-57.5512951116023

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5198.44379758653

> <r_psp_Complex_vdW>
-4038.27031241101

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-39.893690124045

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
4.76205511922308

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00122467635480916

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.6429537202748

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-1.70665268439345

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
14.5316642247271

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-31.8363775188554

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-0.351869902679027

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-0.527804854018541

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-2.0212467352517

> <r_i_glide_lipo>
-3.94491364701787

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.61030106683218

> <r_i_glide_erotb>
0.87050271999333

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2447

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   328.453

> <r_qp_dipole>
     6.856

> <r_qp_SASA>
   634.356

> <r_qp_FOSA>
   436.677

> <r_qp_FISA>
    34.276

> <r_qp_PISA>
   163.403

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1130.996

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0415546

> <r_qp_ACxDN^.5/SA>
   0.0072454

> <r_qp_glob>
   0.8275724

> <r_qp_QPpolrz>
    37.458

> <r_qp_QPlogPC16>
    10.564

> <r_qp_QPlogPoct>
    16.894

> <r_qp_QPlogPw>
     7.618

> <r_qp_QPlogPo/w>
     4.767

> <r_qp_QPlogS>
    -5.644

> <r_qp_CIQPlogS>
    -4.982

> <r_qp_QPlogHERG>
    -5.101

> <r_qp_QPPCaco>
  4686.665

> <r_qp_QPlogBB>
    -0.071

> <r_qp_QPPMDCK>
  2627.087

> <r_qp_QPlogKp>
    -1.096

> <r_qp_IP(eV)>
     8.360

> <r_qp_EA(eV)>
     0.439

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.764

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    54.315

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0598879939380414

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,29915383
                    3D
 Structure written by MMmdl.
 52 54  0  0  1  0            999 V2000
   -1.8083    4.5358    1.6405 C   0  0  0  0  0  0
   -1.3842    3.5478    0.7447 C   0  0  0  0  0  0
   -0.8710    2.2920    1.1723 C   0  0  0  0  0  0
   -0.7970    2.0392    2.5539 C   0  0  0  0  0  0
   -1.2176    3.0197    3.4507 C   0  0  0  0  0  0
   -1.7107    4.2407    3.0001 C   0  0  0  0  0  0
   -0.5282    1.5298   -0.0037 C   0  0  0  0  0  0
   -0.8542    2.3334   -1.1080 C   0  0  0  0  0  0
   -1.3576    3.5260   -0.6279 N   0  0  0  0  0  0
   -0.7337    2.0357   -2.5259 C   0  0  0  0  0  0
   -1.0747    3.0415   -3.3589 N   0  0  0  0  0  0
   -0.3592    0.9328   -2.9256 O   0  0  0  0  0  0
   -1.0221    2.9930   -4.8217 C   0  0  0  0  0  0
   -1.9604    4.0229   -5.4961 C   0  0  0  0  0  0
   -1.8989    3.9986   -7.0363 C   0  0  0  0  0  0
   -0.4581    4.1054   -7.5617 C   0  0  0  0  0  0
    0.4361    3.0085   -6.9612 C   0  0  0  0  0  0
    0.4098    3.0090   -5.4199 C   0  0  0  0  0  0
   -2.1960    5.4860    1.3038 H   0  0  0  0  0  0
   -0.4180    1.0978    2.9233 H   0  0  0  0  0  0
   -1.1601    2.8293    4.5124 H   0  0  0  0  0  0
   -2.0275    4.9781    3.7233 H   0  0  0  0  0  0
   -1.6616    4.2627   -1.2472 H   0  0  0  0  0  0
   -1.2907    3.9416   -2.9577 H   0  0  0  0  0  0
   -1.4428    2.0263   -5.1109 H   0  0  0  0  0  0
   -2.9906    3.8608   -5.1745 H   0  0  0  0  0  0
   -1.6803    5.0248   -5.1666 H   0  0  0  0  0  0
   -2.3478    3.0733   -7.4010 H   0  0  0  0  0  0
   -2.5043    4.8089   -7.4444 H   0  0  0  0  0  0
   -0.4526    4.0351   -8.6502 H   0  0  0  0  0  0
   -0.0500    5.0871   -7.3165 H   0  0  0  0  0  0
    0.1059    2.0347   -7.3260 H   0  0  0  0  0  0
    1.4611    3.1308   -7.3134 H   0  0  0  0  0  0
    0.9245    3.9074   -5.0754 H   0  0  0  0  0  0
    0.9853    2.1574   -5.0545 H   0  0  0  0  0  0
    0.0640    0.1213    0.0274 C   0  0  0  0  0  0
    1.6196    0.0463    0.0685 C   0  0  2  0  0  0
    2.2274    0.7767    1.2890 C   0  0  0  0  0  0
    2.1446    0.7107   -1.0686 O   0  0  0  0  0  0
    2.0812   -1.4374   -0.0023 C   0  0  0  0  0  0
    3.6004   -1.6911   -0.0783 C   0  0  0  0  0  0
   -0.3349   -0.4160    0.8890 H   0  0  0  0  0  0
   -0.2994   -0.4528   -0.8247 H   0  0  0  0  0  0
    1.8983    0.3212    2.2233 H   0  0  0  0  0  0
    1.9410    1.8284    1.3183 H   0  0  0  0  0  0
    3.3175    0.7568    1.2828 H   0  0  0  0  0  0
    3.1008    0.6319   -1.0506 H   0  0  0  0  0  0
    1.6881   -1.9718    0.8639 H   0  0  0  0  0  0
    1.6158   -1.9172   -0.8653 H   0  0  0  0  0  0
    3.8056   -2.7577   -0.1741 H   0  0  0  0  0  0
    4.1141   -1.3458    0.8185 H   0  0  0  0  0  0
    4.0509   -1.1959   -0.9387 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 38 44  1  0  0  0
 38 45  1  0  0  0
 38 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
M  END
> <s_m_entry_id>
7843

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34120.6061867089

> <r_psp_Prime_Solv_GB>
-5187.06060016651

> <r_psp_Prime_Coulomb>
-26493.0184504822

> <r_psp_Prime_vdW>
-4042.04794577156

> <r_psp_Prime_Covalent>
4425.75129506901

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.86314154951

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.114809820519

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.492417367841

> <r_psp_Prime_Bond_SGB>
49985.3161919593

> <r_psp_Prime_Angle_Covalent>
2225.55340718629

> <r_psp_Prime_Angle_SGB>
-21664.2789358318

> <r_psp_Prime_Torsion_Covalent>
1732.70547051488

> <r_psp_Prime_NB14_LJ>
4243.11721870069

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25552.9599168491

> <r_psp_Prime_NB14_SGB>
-15618.8336522403

> <r_psp_Prime_NBShort_LJ>
-7870.09069098619

> <r_psp_Prime_NBShort_Lipo>
-2177.86314154951

> <r_psp_Prime_NBShort_Elec>
-53063.8130228372

> <r_psp_Prime_NBShort_SGB>
18022.9257154094

> <r_psp_Prime_NBLong_LJ>
-415.074473486071

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.83465550596

> <r_psp_Prime_NBLong_SGB>
-1162.01385943844

> <r_psp_Prime_Self_SGB>
-34750.1760600247

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
767

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NAXShbQ0gzXSkoW09IXSlbQ0gyXVtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
33.5207

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,29915383-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2312

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.57434035326692

> <r_i_glide_ligand_efficiency>
-0.315597514719455

> <r_i_glide_ligand_efficiency_sa>
-0.91034075902407

> <r_i_glide_ligand_efficiency_ln>
-1.81288721036802

> <r_i_glide_gscore>
-7.57434035326692

> <r_i_glide_evdw>
-34.462100982666

> <r_i_glide_ecoul>
-0.78085458278656

> <r_i_glide_energy>
-35.2429555654526

> <r_i_glide_einternal>
4.0841178894043

> <r_i_glide_emodel>
-45.3579741334113

> <i_i_glide_confnum>
38

> <i_i_glide_posenum>
355

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
29915383

> <s_rge_R1_s_m_title>
29915383

> <s_rge_R1_s_m_entry_id>
17886

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.953

> <s_rge_R1_s_m_smiles>
[*]CC(C)(O)CC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
788

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
953

> <r_rge_R1_r_sd_MW>
88.1482

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.097

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(C)(O)CC

> <i_rge_R1_i_sd_canvasUID>
894

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(C)(O)CC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
cdadb1470ca4cd0e356f6940bd459379bf343ac5a834e5cd401c0ebd

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-19.0052657476481

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-2.17175747181318

> <r_psp_MMGBSA_dG_Bind_Covalent>
9.55512240984444

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0172047373384885

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.2591650902345

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
29.1746125950158

> <r_psp_MMGBSA_dG_Bind_vdW>
-30.2868734530252

> <r_psp_Lig_Strain_Energy>
19.1230990047343

> <r_psp_Lig_Strain_Coulomb>
0.0877565448156581

> <r_psp_Lig_Strain_Covalent>
9.55532327795833

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0499898624214321

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.287951187586657

> <r_psp_Lig_Strain_vdW>
9.14207813195219

> <r_psp_Ligand_Energy>
-6.34988022741399

> <r_psp_Ligand_Coulomb>
-31.9308790673854

> <r_psp_Ligand_Covalent>
25.7896468377573

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.07934412179668

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.68343239894045

> <r_psp_Ligand_vdW>
11.5541285229513

> <r_psp_Complex_Energy>
-34120.6061867089

> <r_psp_Complex_Coulomb>
-26493.0184504822

> <r_psp_Complex_Covalent>
4425.75129506901

> <r_psp_Complex_Hbond>
-550.114809820519

> <r_psp_Complex_Lipo>
-2177.86314154951

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.06060016651

> <r_psp_Complex_vdW>
-4042.04794577156

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-38.1283647523305

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-2.25951401667044

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0172047373382611

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.3091549526507

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.8866614074304

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-39.4289515849819

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-0.79188607281867

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.18782910922801

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-4.54883218823089

> <r_i_glide_lipo>
-4.64135325526084

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.96325658144813

> <r_i_glide_erotb>
0.87050271999333

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2227

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   328.453

> <r_qp_dipole>
     4.512

> <r_qp_SASA>
   642.255

> <r_qp_FOSA>
   420.942

> <r_qp_FISA>
    60.674

> <r_qp_PISA>
   160.638

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1138.970

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0178770

> <r_qp_ACxDN^.5/SA>
   0.0087647

> <r_qp_glob>
   0.8212318

> <r_qp_QPpolrz>
    37.109

> <r_qp_QPlogPC16>
    11.031

> <r_qp_QPlogPoct>
    17.972

> <r_qp_QPlogPw>
     9.042

> <r_qp_QPlogPo/w>
     4.400

> <r_qp_QPlogS>
    -5.381

> <r_qp_CIQPlogS>
    -4.853

> <r_qp_QPlogHERG>
    -5.191

> <r_qp_QPPCaco>
  2633.451

> <r_qp_QPlogBB>
    -0.398

> <r_qp_QPPMDCK>
  1408.925

> <r_qp_QPlogKp>
    -1.496

> <r_qp_IP(eV)>
     8.293

> <r_qp_EA(eV)>
     0.311

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.626

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    64.453

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0436455594688833

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,29915383
                    3D
 Structure written by MMmdl.
 52 54  0  0  1  0            999 V2000
   -1.7986    4.5334   -1.5491 C   0  0  0  0  0  0
   -1.3987    3.5070   -0.6862 C   0  0  0  0  0  0
   -0.8699    2.2723   -1.1548 C   0  0  0  0  0  0
   -0.7519    2.0828   -2.5432 C   0  0  0  0  0  0
   -1.1467    3.1024   -3.4072 C   0  0  0  0  0  0
   -1.6578    4.3005   -2.9170 C   0  0  0  0  0  0
   -0.5650    1.4561   -0.0053 C   0  0  0  0  0  0
   -0.9074    2.2161    1.1236 C   0  0  0  0  0  0
   -1.4137    3.4228    0.6844 N   0  0  0  0  0  0
   -0.8472    1.8490    2.5270 C   0  0  0  0  0  0
   -0.9702    2.8782    3.3918 N   0  0  0  0  0  0
   -0.7123    0.6774    2.8808 O   0  0  0  0  0  0
   -0.9443    2.7780    4.8537 C   0  0  0  0  0  0
   -2.0507    1.9022    5.5037 C   0  0  0  0  0  0
   -1.9996    1.8926    7.0440 C   0  0  0  0  0  0
   -0.5968    1.5576    7.5772 C   0  0  0  0  0  0
    0.4609    2.5191    7.0109 C   0  0  0  0  0  0
    0.4604    2.5522    5.4694 C   0  0  0  0  0  0
   -2.1992    5.4669   -1.1823 H   0  0  0  0  0  0
   -0.3586    1.1599   -2.9426 H   0  0  0  0  0  0
   -1.0557    2.9606   -4.4742 H   0  0  0  0  0  0
   -1.9545    5.0692   -3.6154 H   0  0  0  0  0  0
   -1.7454    4.1259    1.3284 H   0  0  0  0  0  0
   -0.7472    3.7922    3.0261 H   0  0  0  0  0  0
   -1.2154    3.7898    5.1605 H   0  0  0  0  0  0
   -3.0367    2.2347    5.1757 H   0  0  0  0  0  0
   -1.9400    0.8699    5.1705 H   0  0  0  0  0  0
   -2.3067    2.8689    7.4220 H   0  0  0  0  0  0
   -2.7246    1.1767    7.4333 H   0  0  0  0  0  0
   -0.5931    1.6019    8.6670 H   0  0  0  0  0  0
   -0.3387    0.5312    7.3120 H   0  0  0  0  0  0
    0.2750    3.5242    7.3926 H   0  0  0  0  0  0
    1.4500    2.2374    7.3742 H   0  0  0  0  0  0
    0.8516    1.5971    5.1152 H   0  0  0  0  0  0
    1.1516    3.3228    5.1252 H   0  0  0  0  0  0
    0.0223    0.0474   -0.0820 C   0  0  0  0  0  0
    1.5798   -0.0292   -0.0681 C   0  0  1  0  0  0
    2.2401    0.8223   -1.1751 C   0  0  0  0  0  0
    2.0236    0.5038    1.1690 O   0  0  0  0  0  0
    2.0824   -1.4988   -0.1505 C   0  0  0  0  0  0
    1.6550   -2.4431    0.9915 C   0  0  0  0  0  0
   -0.3846   -0.5611    0.7235 H   0  0  0  0  0  0
   -0.3418   -0.4425   -0.9859 H   0  0  0  0  0  0
    1.9223    0.4940   -2.1651 H   0  0  0  0  0  0
    3.3281    0.7520   -1.1436 H   0  0  0  0  0  0
    1.9899    1.8800   -1.0838 H   0  0  0  0  0  0
    2.9798    0.4311    1.2057 H   0  0  0  0  0  0
    1.7493   -1.9332   -1.0942 H   0  0  0  0  0  0
    3.1725   -1.5056   -0.2041 H   0  0  0  0  0  0
    2.1064   -3.4270    0.8636 H   0  0  0  0  0  0
    0.5754   -2.5887    1.0159 H   0  0  0  0  0  0
    1.9663   -2.0665    1.9661 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 38 44  1  0  0  0
 38 45  1  0  0  0
 38 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
M  END
> <s_m_entry_id>
7836

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34147.0357133268

> <r_psp_Prime_Solv_GB>
-5192.79019721582

> <r_psp_Prime_Coulomb>
-26497.8049578943

> <r_psp_Prime_vdW>
-4051.75191652521

> <r_psp_Prime_Covalent>
4420.33940268657

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.61813525493

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.157375135607

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.816456099469

> <r_psp_Prime_Bond_SGB>
49984.3315718896

> <r_psp_Prime_Angle_Covalent>
2226.32758267772

> <r_psp_Prime_Angle_SGB>
-21663.3614130394

> <r_psp_Prime_Torsion_Covalent>
1726.19536390938

> <r_psp_Prime_NB14_LJ>
4239.65970020903

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25548.9149292648

> <r_psp_Prime_NB14_SGB>
-15621.9682543289

> <r_psp_Prime_NBShort_LJ>
-7875.86620437612

> <r_psp_Prime_NBShort_Lipo>
-2178.61813525493

> <r_psp_Prime_NBShort_Elec>
-53062.923687939

> <r_psp_Prime_NBShort_SGB>
18027.1365413254

> <r_psp_Prime_NBLong_LJ>
-415.54541235812

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.2038007799

> <r_psp_Prime_NBLong_SGB>
-1168.92194101521

> <r_psp_Prime_Self_SGB>
-34750.0067020473

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
760

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NAQF0oW0NIM10pKFtPSF0pW0NIMl1bQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF0zW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTM=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
33.209766

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,29915383-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2313

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-8.31883677029879

> <r_i_glide_ligand_efficiency>
-0.34661819876245

> <r_i_glide_ligand_efficiency_sa>
-0.999819895392582

> <r_i_glide_ligand_efficiency_ln>
-1.99107936567826

> <r_i_glide_gscore>
-8.31883677029879

> <r_i_glide_evdw>
-36.0099411010742

> <r_i_glide_ecoul>
-0.383632123470306

> <r_i_glide_energy>
-36.3935732245445

> <r_i_glide_einternal>
5.63229751586914

> <r_i_glide_emodel>
-52.6253275918659

> <i_i_glide_confnum>
35

> <i_i_glide_posenum>
224

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
29915383

> <s_rge_R1_s_m_title>
29915383

> <s_rge_R1_s_m_entry_id>
17886

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.953

> <s_rge_R1_s_m_smiles>
[*]CC(C)(O)CC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
788

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
953

> <r_rge_R1_r_sd_MW>
88.1482

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.097

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(C)(O)CC

> <i_rge_R1_i_sd_canvasUID>
894

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(C)(O)CC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
f2d5f99559f49c726f49e6b0e6aba12f2ff75c0c1ce384f70e8770ac

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-42.9433259146535

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.0252998868782

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.99212825238374

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0597700524260745

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.6085614557269

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
23.7022797630398

> <r_psp_MMGBSA_dG_Bind_vdW>
-39.9441025349633

> <r_psp_Lig_Strain_Energy>
7.28501300335122

> <r_psp_Lig_Strain_Coulomb>
-0.236260701864133

> <r_psp_Lig_Strain_Covalent>
3.99232912049513

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.218775041628287

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.0144214479161633

> <r_psp_Lig_Strain_vdW>
3.32459099100812

> <r_psp_Ligand_Energy>
-8.84134667834707

> <r_psp_Ligand_Coulomb>
-33.8638440643779

> <r_psp_Ligand_Covalent>
25.9407486127756

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.48494146172067

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.94069661627128

> <r_psp_Ligand_vdW>
11.5073868512471

> <r_psp_Complex_Energy>
-34147.0357133268

> <r_psp_Complex_Coulomb>
-26497.8049578943

> <r_psp_Complex_Covalent>
4420.33940268657

> <r_psp_Complex_Hbond>
-550.157375135607

> <r_psp_Complex_Lipo>
-2178.61813525493

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5192.79019721582

> <r_psp_Complex_vdW>
-4051.75191652521

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.2283389179502

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.78903918505239

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0597700524258471

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.8273364973502

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
23.7167012109576

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-43.2686935259758

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.7893052464439

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.68395786966585

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.2783084322007

> <r_i_glide_lipo>
-5.27600656919618

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.05529104752169

> <r_i_glide_erotb>
0.87050271999333

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1367

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   328.453

> <r_qp_dipole>
     4.493

> <r_qp_SASA>
   636.373

> <r_qp_FOSA>
   416.207

> <r_qp_FISA>
    58.287

> <r_qp_PISA>
   161.879

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1134.434

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0177964

> <r_qp_ACxDN^.5/SA>
   0.0088457

> <r_qp_glob>
   0.8266200

> <r_qp_QPpolrz>
    36.939

> <r_qp_QPlogPC16>
    10.981

> <r_qp_QPlogPoct>
    17.921

> <r_qp_QPlogPw>
     9.020

> <r_qp_QPlogPo/w>
     4.392

> <r_qp_QPlogS>
    -5.277

> <r_qp_CIQPlogS>
    -4.853

> <r_qp_QPlogHERG>
    -5.109

> <r_qp_QPPCaco>
  2774.360

> <r_qp_QPlogBB>
    -0.367

> <r_qp_QPPMDCK>
  1490.585

> <r_qp_QPlogKp>
    -1.447

> <r_qp_IP(eV)>
     8.281

> <r_qp_EA(eV)>
     0.302

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.616

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    63.267

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0618961590101901

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,29916045
                    3D
 Structure written by MMmdl.
 50 53  0  0  1  0            999 V2000
   -3.4890    1.7789    0.2692 C   0  0  0  0  0  0
   -2.3951    0.9064    0.2545 C   0  0  0  0  0  0
   -1.0488    1.3622    0.3342 C   0  0  0  0  0  0
   -0.8173    2.7454    0.4320 C   0  0  0  0  0  0
   -1.9039    3.6182    0.4483 C   0  0  0  0  0  0
   -3.2095    3.1418    0.3683 C   0  0  0  0  0  0
   -0.1888    0.2066    0.2859 C   0  0  0  0  0  0
   -1.0291   -0.9113    0.1996 C   0  0  0  0  0  0
   -2.3336   -0.4633    0.1638 N   0  0  0  0  0  0
   -0.6646   -2.3075    0.0631 C   0  0  0  0  0  0
   -1.6496   -3.1867    0.3398 N   0  0  0  0  0  0
    0.4719   -2.6426   -0.2748 O   0  0  0  0  0  0
   -1.5470   -4.6447    0.2444 C   0  0  0  0  0  0
   -2.6205   -5.3834    1.0801 C   0  0  0  0  0  0
   -2.5427   -6.9191    0.9706 C   0  0  0  0  0  0
   -2.5201   -7.3972   -0.4900 C   0  0  0  0  0  0
   -1.3749   -6.7361   -1.2737 C   0  0  0  0  0  0
   -1.4270   -5.1971   -1.2015 C   0  0  0  0  0  0
   -4.5072    1.4233    0.2072 H   0  0  0  0  0  0
    0.1880    3.1351    0.4937 H   0  0  0  0  0  0
   -1.7313    4.6822    0.5236 H   0  0  0  0  0  0
   -4.0276    3.8474    0.3834 H   0  0  0  0  0  0
   -3.1138   -1.0983    0.0774 H   0  0  0  0  0  0
   -2.5640   -2.8272    0.5702 H   0  0  0  0  0  0
   -0.6041   -4.9141    0.7277 H   0  0  0  0  0  0
   -2.5464   -5.0938    2.1294 H   0  0  0  0  0  0
   -3.6092   -5.0754    0.7358 H   0  0  0  0  0  0
   -1.6451   -7.2726    1.4803 H   0  0  0  0  0  0
   -3.3852   -7.3710    1.4957 H   0  0  0  0  0  0
   -2.4163   -8.4824   -0.5243 H   0  0  0  0  0  0
   -3.4738   -7.1662   -0.9672 H   0  0  0  0  0  0
   -0.4196   -7.0820   -0.8760 H   0  0  0  0  0  0
   -1.4033   -7.0592   -2.3150 H   0  0  0  0  0  0
   -2.2916   -4.8636   -1.7777 H   0  0  0  0  0  0
   -0.5436   -4.7895   -1.6947 H   0  0  0  0  0  0
    1.3270    0.2543    0.3452 C   0  0  0  0  0  0
    1.8563    0.2425   -1.0967 N   0  3  0  0  0  0
    3.3903    0.2634   -1.1984 C   0  0  0  0  0  0
    3.9502    0.3794   -2.6200 C   0  0  0  0  0  0
    4.4468    1.7561   -2.3339 O   0  0  0  0  0  0
    4.0715    1.6043   -0.8988 C   0  0  0  0  0  0
    1.7253    1.1610    0.8025 H   0  0  0  0  0  0
    1.7787   -0.6158    0.8237 H   0  0  0  0  0  0
    3.7268   -0.5998   -0.6220 H   0  0  0  0  0  0
    4.7962   -0.2697   -2.8512 H   0  0  0  0  0  0
    3.2184    0.4221   -3.4285 H   0  0  0  0  0  0
    3.4167    2.4284   -0.6109 H   0  0  0  0  0  0
    4.9764    1.5519   -0.2916 H   0  0  0  0  0  0
    1.5147   -0.5920   -1.5527 H   0  0  0  0  0  0
    1.4849    1.0418   -1.5904 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 49  1  0  0  0
 37 50  1  0  0  0
 38 41  1  0  0  0
 38 39  1  0  0  0
 38 44  1  0  0  0
 39 40  1  0  0  0
 39 45  1  0  0  0
 39 46  1  0  0  0
 40 41  1  0  0  0
 41 47  1  0  0  0
 41 48  1  0  0  0
M  CHG  1  37   1
M  END
> <s_m_entry_id>
7181

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34114.7829021373

> <r_psp_Prime_Solv_GB>
-5292.57130672384

> <r_psp_Prime_Coulomb>
-26385.279240147

> <r_psp_Prime_vdW>
-4032.24729143557

> <r_psp_Prime_Covalent>
4421.54879592405

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.37777377895

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.835047295547

> <r_psp_Prime_Packing>
-57.61314712011

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.749350994061

> <r_psp_Prime_Bond_SGB>
49963.9054012664

> <r_psp_Prime_Angle_Covalent>
2230.41765674986

> <r_psp_Prime_Angle_SGB>
-21646.2556449323

> <r_psp_Prime_Torsion_Covalent>
1723.38178818013

> <r_psp_Prime_NB14_LJ>
4240.11193492066

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25583.7783920197

> <r_psp_Prime_NB14_SGB>
-15628.4991908326

> <r_psp_Prime_NBShort_LJ>
-7857.63744674465

> <r_psp_Prime_NBShort_Lipo>
-2177.37777377895

> <r_psp_Prime_NBShort_Elec>
-53041.2873971149

> <r_psp_Prime_NBShort_SGB>
17992.9604033704

> <r_psp_Prime_NBLong_LJ>
-414.721779611589

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1072.22976494824

> <r_psp_Prime_NBLong_SGB>
-1238.13137638066

> <r_psp_Prime_Self_SGB>
-34736.5508992151

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
105

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIMl0xT1tDSDJdW0NIXTFbTkhdW0NIMl1jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_epik_Ionization_Penalty>
  0.0700

> <r_epik_Ionization_Penalty_Charging>
  0.0700

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0613

> <r_epik_Charging_Adjusted_Penalty>
0.131327806976325

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.652743

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,29916045-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1634

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-7.99458827702851

> <r_i_glide_ligand_efficiency>
-0.333107844876188

> <r_i_glide_ligand_efficiency_sa>
-0.960849291259541

> <r_i_glide_ligand_efficiency_ln>
-1.91347182244484

> <r_i_glide_gscore>
-8.05588827702851

> <r_i_glide_evdw>
-33.2290458679199

> <r_i_glide_ecoul>
-7.28538656234741

> <r_i_glide_energy>
-40.5144324302673

> <r_i_glide_einternal>
7.85482025146484

> <r_i_glide_emodel>
-60.1982513808967

> <i_i_glide_confnum>
128

> <i_i_glide_posenum>
175

> <r_i_glide_eff_state_penalty>
0.0613

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
29916045

> <s_rge_R1_s_m_title>
29916045

> <s_rge_R1_s_m_entry_id>
17342

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.693

> <s_rge_R1_s_m_smiles>
[*]CNC1COC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
562

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
693

> <r_rge_R1_r_sd_MW>
87.1204

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
21.26

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.4994

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CNC1COC1

> <i_rge_R1_i_sd_canvasUID>
634

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CNC1COC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
31d4268178e665e445deca77e69990e3560a6affa40099dbaefc0289

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-40.6176367223379

> <r_psp_MMGBSA_dG_Bind_Coulomb>
61.1165512592524

> <r_psp_MMGBSA_dG_Bind_Covalent>
9.7538304226

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.737442212366545

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.1131742419511

> <r_psp_MMGBSA_dG_Bind_Packing>
-1.7685046929011

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-65.3685650203824

> <r_psp_MMGBSA_dG_Bind_vdW>
-18.5003322365037

> <r_psp_Lig_Strain_Energy>
19.1223902728127

> <r_psp_Lig_Strain_Coulomb>
1.87133988366389

> <r_psp_Lig_Strain_Covalent>
9.75403129071298

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.244399687049577

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.35500028013783

> <r_psp_Lig_Strain_vdW>
8.09641906562323

> <r_psp_Ligand_Energy>
21.0857753188473

> <r_psp_Ligand_Coulomb>
12.520022536772

> <r_psp_Ligand_Covalent>
21.388439680042

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.73996719952232

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-20.650961340867

> <r_psp_Ligand_vdW>
9.56824164242261

> <r_psp_Complex_Energy>
-34114.7829021373

> <r_psp_Complex_Coulomb>
-26385.279240147

> <r_psp_Complex_Covalent>
4421.54879592405

> <r_psp_Complex_Hbond>
-550.835047295547

> <r_psp_Complex_Lipo>
-2177.37777377895

> <r_psp_Complex_Packing>
-57.61314712011

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5292.57130672384

> <r_psp_Complex_vdW>
-4032.24729143557

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-59.7400269951031

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
59.2452113755498

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.737442212366318

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.8687745548964

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-1.76850469290115

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-65.0135647402431

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-26.5967513021315

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.69240153009741

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.53860229514612

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.72166428955639

> <r_i_glide_lipo>
-3.89831040878216

> <r_i_glide_hbond>
-0.141614782864077

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.20641777689067

> <r_i_glide_erotb>
1.04471496925651

> <r_i_glide_esite>
-0.1

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1850

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   327.425

> <r_qp_dipole>
     8.209

> <r_qp_SASA>
   626.491

> <r_qp_FOSA>
   397.653

> <r_qp_FISA>
    54.854

> <r_qp_PISA>
   173.984

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1103.550

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     6.000

> <r_qp_dip^2/V>
   0.0610626

> <r_qp_ACxDN^.5/SA>
   0.0165881

> <r_qp_glob>
   0.8243496

> <r_qp_QPpolrz>
    36.461

> <r_qp_QPlogPC16>
    10.746

> <r_qp_QPlogPoct>
    19.850

> <r_qp_QPlogPw>
    11.984

> <r_qp_QPlogPo/w>
     2.706

> <r_qp_QPlogS>
    -3.367

> <r_qp_CIQPlogS>
    -2.672

> <r_qp_QPlogHERG>
    -5.930

> <r_qp_QPPCaco>
   745.787

> <r_qp_QPlogBB>
     0.123

> <r_qp_QPPMDCK>
   398.604

> <r_qp_QPlogKp>
    -3.500

> <r_qp_IP(eV)>
     8.496

> <r_qp_EA(eV)>
     0.493

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.169

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    94.204

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    73.194

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.044415193351219

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,29939201
                    3D
 Structure written by MMmdl.
 49 52  0  0  1  0            999 V2000
   -3.4909    1.6898   -0.4265 C   0  0  0  0  0  0
   -2.3960    0.8268   -0.3073 C   0  0  0  0  0  0
   -1.0497    1.2881   -0.1856 C   0  0  0  0  0  0
   -0.8416    2.6826   -0.1839 C   0  0  0  0  0  0
   -1.9285    3.5457   -0.3029 C   0  0  0  0  0  0
   -3.2240    3.0568   -0.4228 C   0  0  0  0  0  0
   -0.2083    0.1077   -0.0867 C   0  0  0  0  0  0
   -1.0558   -1.0057   -0.1565 C   0  0  0  0  0  0
   -2.3490   -0.5449   -0.2758 N   0  0  0  0  0  0
   -0.7166   -2.4171   -0.0726 C   0  0  0  0  0  0
   -1.7247   -3.2704   -0.3482 N   0  0  0  0  0  0
    0.4225   -2.7876    0.2171 O   0  0  0  0  0  0
   -1.6430   -4.7323   -0.3142 C   0  0  0  0  0  0
   -1.4771   -5.3454    1.1025 C   0  0  0  0  0  0
   -1.4484   -6.8867    1.1111 C   0  0  0  0  0  0
   -2.6345   -7.4971    0.3471 C   0  0  0  0  0  0
   -2.7061   -6.9590   -1.0910 C   0  0  0  0  0  0
   -2.7608   -5.4192   -1.1360 C   0  0  0  0  0  0
   -4.5024    1.3220   -0.5176 H   0  0  0  0  0  0
    0.1413    3.1080   -0.0848 H   0  0  0  0  0  0
   -1.7627    4.6131   -0.2998 H   0  0  0  0  0  0
   -4.0433    3.7551   -0.5126 H   0  0  0  0  0  0
   -3.1359   -1.1745   -0.3306 H   0  0  0  0  0  0
   -2.6434   -2.8872   -0.5124 H   0  0  0  0  0  0
   -0.7247   -4.9960   -0.8457 H   0  0  0  0  0  0
   -0.5690   -4.9717    1.5775 H   0  0  0  0  0  0
   -2.3134   -5.0222    1.7245 H   0  0  0  0  0  0
   -0.5149   -7.2320    0.6639 H   0  0  0  0  0  0
   -1.4431   -7.2510    2.1393 H   0  0  0  0  0  0
   -2.5481   -8.5843    0.3332 H   0  0  0  0  0  0
   -3.5646   -7.2710    0.8710 H   0  0  0  0  0  0
   -1.8354   -7.3053   -1.6502 H   0  0  0  0  0  0
   -3.5766   -7.3756   -1.5996 H   0  0  0  0  0  0
   -3.7301   -5.1092   -0.7416 H   0  0  0  0  0  0
   -2.7221   -5.0886   -2.1751 H   0  0  0  0  0  0
    2.0367    1.7753    1.6395 C   0  0  0  0  0  0
    2.1595    1.1315    0.2413 C   0  0  0  0  0  0
    1.1675    0.0788    0.0423 N   0  0  0  0  0  0
    3.5959    0.6586   -0.0567 C   0  0  0  0  0  0
    3.7208    1.6242   -1.1826 O   0  0  0  0  0  0
    2.3397    2.1177   -0.9299 C   0  0  0  0  0  0
    2.7751    2.5649    1.7843 H   0  0  0  0  0  0
    2.1959    1.0353    2.4247 H   0  0  0  0  0  0
    1.0552    2.2155    1.8088 H   0  0  0  0  0  0
    1.5888   -0.8254    0.2043 H   0  0  0  0  0  0
    4.3504    0.8957    0.6952 H   0  0  0  0  0  0
    3.7028   -0.3542   -0.4497 H   0  0  0  0  0  0
    1.7309    1.9311   -1.8162 H   0  0  0  0  0  0
    2.3912    3.1751   -0.6664 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 38 45  1  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 41 48  1  0  0  0
 41 49  1  0  0  0
M  END
> <s_m_entry_id>
7355

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34063.1097759883

> <r_psp_Prime_Solv_GB>
-5196.1596809099

> <r_psp_Prime_Coulomb>
-26452.4106383647

> <r_psp_Prime_vdW>
-4014.66213244062

> <r_psp_Prime_Covalent>
4427.63624875457

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.75961154904

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.555643775188

> <r_psp_Prime_Packing>
-57.7904261431347

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.606683449545

> <r_psp_Prime_Bond_SGB>
49966.7371346052

> <r_psp_Prime_Angle_Covalent>
2229.511229453

> <r_psp_Prime_Angle_SGB>
-21645.830466582

> <r_psp_Prime_Torsion_Covalent>
1730.51833585203

> <r_psp_Prime_NB14_LJ>
4242.61634241611

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25576.5810527086

> <r_psp_Prime_NB14_SGB>
-15627.292483553

> <r_psp_Prime_NBShort_LJ>
-7841.92096148714

> <r_psp_Prime_NBShort_Lipo>
-2178.75961154904

> <r_psp_Prime_NBShort_Elec>
-53045.6807697026

> <r_psp_Prime_NBShort_SGB>
18016.8143558675

> <r_psp_Prime_NBLong_LJ>
-415.35751336959

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.68907862941

> <r_psp_Prime_NBLong_SGB>
-1168.34584518694

> <r_psp_Prime_Self_SGB>
-34738.2423760606

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
279

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtOSF1DMyhbQ0gzXSlbQ0gyXU9bQ0gyXTMpYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
36.323472

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,29939201-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1637

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-5.56428455290544

> <r_i_glide_ligand_efficiency>
-0.231845189704393

> <r_i_glide_ligand_efficiency_sa>
-0.668757249749553

> <r_i_glide_ligand_efficiency_ln>
-1.33178862189099

> <r_i_glide_gscore>
-5.56428455290544

> <r_i_glide_evdw>
-14.4924545288086

> <r_i_glide_ecoul>
0.77367377281189

> <r_i_glide_energy>
-13.7187807559967

> <r_i_glide_einternal>
8.17535877227783

> <r_i_glide_emodel>
-15.7115360165204

> <i_i_glide_confnum>
214

> <i_i_glide_posenum>
158

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
29939201

> <s_rge_R1_s_m_title>
29939201

> <s_rge_R1_s_m_entry_id>
17345

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.694

> <s_rge_R1_s_m_smiles>
[*]NC1(C)COC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
563

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
694

> <r_rge_R1_r_sd_MW>
87.1204

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
35.25

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.7262

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC1(N)COC1

> <i_rge_R1_i_sd_canvasUID>
635

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC1(N)COC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
51ffb2a5db957521bbb06f4dfaede87a1b15277185f714dadaf90742

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
0.921046194525843

> <r_psp_MMGBSA_dG_Bind_Coulomb>
1.336665128194

> <r_psp_MMGBSA_dG_Bind_Covalent>
13.0347236810658

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.458038692007221

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.1033164425935

> <r_psp_MMGBSA_dG_Bind_Packing>
-1.94578371592581

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
18.0551838187966

> <r_psp_MMGBSA_dG_Bind_vdW>
-2.99838758292253

> <r_psp_Lig_Strain_Energy>
19.9156049197591

> <r_psp_Lig_Strain_Coulomb>
1.62683983407793

> <r_psp_Lig_Strain_Covalent>
13.0349245491791

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.471058607409934

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.0759571956612461

> <r_psp_Lig_Strain_vdW>
5.64894194825073

> <r_psp_Ligand_Energy>
31.220218550965

> <r_psp_Ligand_Coulomb>
5.16851045013883

> <r_psp_Ligand_Covalent>
24.1949992520998

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.13166276896534

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-7.66308436610574

> <r_psp_Ligand_vdW>
11.6514559837974

> <r_psp_Complex_Energy>
-34063.1097759883

> <r_psp_Complex_Coulomb>
-26452.4106383647

> <r_psp_Complex_Covalent>
4427.63624875457

> <r_psp_Complex_Hbond>
-550.555643775188

> <r_psp_Complex_Lipo>
-2178.75961154904

> <r_psp_Complex_Packing>
-57.7904261431347

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5196.1596809099

> <r_psp_Complex_vdW>
-4014.66213244062

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-18.9945587251786

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-0.290174705925892

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.458038692006994

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.6322578351783

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-1.94578371592586

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
17.979226623137

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-8.647329531178

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
0.0383769247719101

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
0.0575653871578652

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
0.220448618405938

> <r_i_glide_lipo>
-3.84551712596127

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.89201088018485

> <r_i_glide_erotb>
0.875335223451053

> <r_i_glide_esite>
-0.0935201096917312

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2470

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   327.425

> <r_qp_dipole>
     6.210

> <r_qp_SASA>
   606.331

> <r_qp_FOSA>
   396.475

> <r_qp_FISA>
    56.159

> <r_qp_PISA>
   153.697

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1075.841

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0358474

> <r_qp_ACxDN^.5/SA>
   0.0104958

> <r_qp_glob>
   0.8374403

> <r_qp_QPpolrz>
    35.801

> <r_qp_QPlogPC16>
    10.136

> <r_qp_QPlogPoct>
    17.056

> <r_qp_QPlogPw>
     9.085

> <r_qp_QPlogPo/w>
     3.252

> <r_qp_QPlogS>
    -3.726

> <r_qp_CIQPlogS>
    -3.272

> <r_qp_QPlogHERG>
    -5.622

> <r_qp_QPPCaco>
   724.836

> <r_qp_QPlogBB>
     0.187

> <r_qp_QPPMDCK>
   386.514

> <r_qp_QPlogKp>
    -3.692

> <r_qp_IP(eV)>
     7.538

> <r_qp_EA(eV)>
     0.300

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.453

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    70.240

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0125088462487295

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,29939201
                    3D
 Structure written by MMmdl.
 50 53  0  0  1  0            999 V2000
   -3.5255    1.4728   -0.3352 C   0  0  0  0  0  0
   -2.4121    0.6312   -0.2352 C   0  0  0  0  0  0
   -1.0786    1.1225   -0.1697 C   0  0  0  0  0  0
   -0.8850    2.5161   -0.1872 C   0  0  0  0  0  0
   -1.9901    3.3594   -0.2853 C   0  0  0  0  0  0
   -3.2808    2.8452   -0.3607 C   0  0  0  0  0  0
   -0.1897   -0.0137   -0.0957 C   0  0  0  0  0  0
   -1.0099   -1.1559   -0.0665 C   0  0  0  0  0  0
   -2.3209   -0.7364   -0.1713 N   0  0  0  0  0  0
   -0.6369   -2.5582    0.0446 C   0  0  0  0  0  0
   -1.6657   -3.4320    0.0545 N   0  0  0  0  0  0
    0.5408   -2.9110    0.1105 O   0  0  0  0  0  0
   -1.5547   -4.8891    0.1608 C   0  0  0  0  0  0
   -1.0309   -5.4127    1.5256 C   0  0  0  0  0  0
   -0.9761   -6.9505    1.6192 C   0  0  0  0  0  0
   -2.3056   -7.6080    1.2166 C   0  0  0  0  0  0
   -2.7448   -7.1607   -0.1868 C   0  0  0  0  0  0
   -2.8321   -5.6265   -0.3099 C   0  0  0  0  0  0
   -4.5334    1.0871   -0.3858 H   0  0  0  0  0  0
    0.1056    2.9396   -0.1202 H   0  0  0  0  0  0
   -1.8441    4.4298   -0.3005 H   0  0  0  0  0  0
   -4.1148    3.5280   -0.4349 H   0  0  0  0  0  0
   -3.0897   -1.3908   -0.1834 H   0  0  0  0  0  0
   -2.6041   -3.0640    0.0987 H   0  0  0  0  0  0
   -0.7950   -5.1858   -0.5673 H   0  0  0  0  0  0
   -0.0387   -5.0115    1.7354 H   0  0  0  0  0  0
   -1.6902   -5.0516    2.3166 H   0  0  0  0  0  0
   -0.1793   -7.3223    0.9730 H   0  0  0  0  0  0
   -0.7065   -7.2497    2.6329 H   0  0  0  0  0  0
   -2.2078   -8.6939    1.2470 H   0  0  0  0  0  0
   -3.0777   -7.3499    1.9431 H   0  0  0  0  0  0
   -2.0382   -7.5424   -0.9253 H   0  0  0  0  0  0
   -3.7092   -7.6070   -0.4327 H   0  0  0  0  0  0
   -3.6752   -5.2925    0.2973 H   0  0  0  0  0  0
   -3.0619   -5.3615   -1.3431 H   0  0  0  0  0  0
    1.3354    0.0841   -0.0356 C   0  0  0  0  0  0
    2.0402    0.2288   -1.4184 C   0  0  0  0  0  0
    1.9209    1.6647   -1.9589 N   0  3  0  0  0  0
    3.4809   -0.3192   -1.4586 C   0  0  0  0  0  0
    3.1470   -1.1797   -2.6288 O   0  0  0  0  0  0
    1.7028   -0.8471   -2.4711 C   0  0  0  0  0  0
    1.6288    0.9071    0.6191 H   0  0  0  0  0  0
    1.7395   -0.7867    0.4782 H   0  0  0  0  0  0
    2.3803    1.7364   -2.8557 H   0  0  0  0  0  0
    4.2682    0.3810   -1.7450 H   0  0  0  0  0  0
    3.7851   -0.9558   -0.6257 H   0  0  0  0  0  0
    1.1752   -1.7326   -2.1197 H   0  0  0  0  0  0
    1.3115   -0.4956   -3.4277 H   0  0  0  0  0  0
    2.3532    2.3138   -1.3173 H   0  0  0  0  0  0
    0.9479    1.9131   -2.0685 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 38 44  1  0  0  0
 38 49  1  0  0  0
 38 50  1  0  0  0
 39 40  1  0  0  0
 39 45  1  0  0  0
 39 46  1  0  0  0
 40 41  1  0  0  0
 41 47  1  0  0  0
 41 48  1  0  0  0
M  CHG  1  38   1
M  END
> <s_m_entry_id>
7108

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34115.2395752372

> <r_psp_Prime_Solv_GB>
-5300.65402373605

> <r_psp_Prime_Coulomb>
-26377.5672473278

> <r_psp_Prime_vdW>
-4034.45909662078

> <r_psp_Prime_Covalent>
4423.43669919148

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.72272797469

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-551.113883173712

> <r_psp_Prime_Packing>
-57.7514040353889

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.3257810406

> <r_psp_Prime_Bond_SGB>
49966.2816892363

> <r_psp_Prime_Angle_Covalent>
2230.32858201091

> <r_psp_Prime_Angle_SGB>
-21647.4793198495

> <r_psp_Prime_Torsion_Covalent>
1724.78233613997

> <r_psp_Prime_NB14_LJ>
4241.59623211548

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25586.5382155749

> <r_psp_Prime_NB14_SGB>
-15629.7744948645

> <r_psp_Prime_NBShort_LJ>
-7860.99906994342

> <r_psp_Prime_NBShort_Lipo>
-2176.72272797469

> <r_psp_Prime_NBShort_Elec>
-53035.7384191319

> <r_psp_Prime_NBShort_SGB>
17986.9068640407

> <r_psp_Prime_NBLong_LJ>
-415.056258792836

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1071.63295622921

> <r_psp_Prime_NBLong_SGB>
-1237.98676465683

> <r_psp_Prime_Self_SGB>
-34738.6019976422

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
32

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdQzMoW05IMl0pW0NIMl1PW0NIMl0zKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_epik_Ionization_Penalty>
  0.0718

> <r_epik_Ionization_Penalty_Charging>
  0.0718

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0630

> <r_epik_Charging_Adjusted_Penalty>
0.134813241233915

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
36.171633

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,29939201-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1636

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-7.27587370665208

> <r_i_glide_ligand_efficiency>
-0.303161404443837

> <r_i_glide_ligand_efficiency_sa>
-0.874468809659458

> <r_i_glide_ligand_efficiency_ln>
-1.7414504460911

> <r_i_glide_gscore>
-7.33887370665208

> <r_i_glide_evdw>
-32.632152557373

> <r_i_glide_ecoul>
-2.70641803741455

> <r_i_glide_energy>
-35.3385705947876

> <r_i_glide_einternal>
4.74200248718262

> <r_i_glide_emodel>
-46.7694627286643

> <i_i_glide_confnum>
218

> <i_i_glide_posenum>
264

> <r_i_glide_eff_state_penalty>
0.063

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
29939201

> <s_rge_R1_s_m_title>
29939201

> <s_rge_R1_s_m_entry_id>
17344

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.694

> <s_rge_R1_s_m_smiles>
[*]CC1(N)COC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
563

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
694

> <r_rge_R1_r_sd_MW>
87.1204

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
35.25

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.7262

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC1(N)COC1

> <i_rge_R1_i_sd_canvasUID>
635

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC1(N)COC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
41bbdbecfeea5eb89ad9c457fef53d35e77cb0b5cad94548ee129adb

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-42.1563453997442

> <r_psp_MMGBSA_dG_Bind_Coulomb>
70.6102993020177

> <r_psp_MMGBSA_dG_Bind_Covalent>
11.0814313216697

> <r_psp_MMGBSA_dG_Bind_Hbond>
-1.01627809053082

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.2729587785843

> <r_psp_MMGBSA_dG_Bind_Packing>
-1.90676160817998

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-72.8235282737987

> <r_psp_MMGBSA_dG_Bind_vdW>
-23.8285492722603

> <r_psp_Lig_Strain_Energy>
17.3848953012726

> <r_psp_Lig_Strain_Coulomb>
2.63030763600775

> <r_psp_Lig_Strain_Covalent>
11.0816321897824

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.130873446595416

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.77172247014478

> <r_psp_Lig_Strain_vdW>
4.57555139222269

> <r_psp_Ligand_Energy>
22.1678108963016

> <r_psp_Ligand_Coulomb>
10.7382673132114

> <r_psp_Ligand_Covalent>
21.9487420484049

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.92513685862661

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-21.2787150996613

> <r_psp_Ligand_vdW>
12.6846534929733

> <r_psp_Complex_Energy>
-34115.2395752372

> <r_psp_Complex_Coulomb>
-26377.5672473278

> <r_psp_Complex_Covalent>
4423.43669919148

> <r_psp_Complex_Hbond>
-551.113883173712

> <r_psp_Complex_Lipo>
-2176.72272797469

> <r_psp_Complex_Packing>
-57.7514040353889

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5300.65402373605

> <r_psp_Complex_vdW>
-4034.45909662078

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-59.5412407009644

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
67.9799916659722

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-1.01627809053059

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.1420853319837

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-1.90676160818003

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-72.0518058036514

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-28.4041006644875

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.75651439165601

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.63477158748401

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.0899478828001

> <r_i_glide_lipo>
-3.89607266836226

> <r_i_glide_hbond>
-0.138480625989908

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.07403670822483

> <r_i_glide_erotb>
0.870595807713755

> <r_i_glide_esite>
-0.063309178307999

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2346

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   327.425

> <r_qp_dipole>
     9.176

> <r_qp_SASA>
   592.821

> <r_qp_FOSA>
   350.115

> <r_qp_FISA>
    76.614

> <r_qp_PISA>
   166.093

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1062.883

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0792261

> <r_qp_ACxDN^.5/SA>
   0.0185553

> <r_qp_glob>
   0.8496333

> <r_qp_QPpolrz>
    34.758

> <r_qp_QPlogPC16>
    10.723

> <r_qp_QPlogPoct>
    20.861

> <r_qp_QPlogPw>
    12.970

> <r_qp_QPlogPo/w>
     2.312

> <r_qp_QPlogS>
    -2.786

> <r_qp_CIQPlogS>
    -2.743

> <r_qp_QPlogHERG>
    -5.483

> <r_qp_QPPCaco>
   463.739

> <r_qp_QPlogBB>
    -0.047

> <r_qp_QPPMDCK>
   238.512

> <r_qp_QPlogKp>
    -3.929

> <r_qp_IP(eV)>
     8.606

> <r_qp_EA(eV)>
     0.663

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.086

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    88.202

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    81.292

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0630830847502192

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,29939305
                    3D
 Structure written by MMmdl.
 53 56  0  0  1  0            999 V2000
    3.6470   -4.1715   -1.4557 C   0  0  0  0  0  0
    3.0305   -3.2057   -0.6525 C   0  0  0  0  0  0
    2.4737   -2.0103   -1.1899 C   0  0  0  0  0  0
    2.5512   -1.7925   -2.5752 C   0  0  0  0  0  0
    3.1701   -2.7503   -3.3765 C   0  0  0  0  0  0
    3.7038   -3.9129   -2.8258 C   0  0  0  0  0  0
    1.9095   -1.2810   -0.0900 C   0  0  0  0  0  0
    2.2095   -1.9804    1.0818 C   0  0  0  0  0  0
    2.8176   -3.1589    0.7083 N   0  0  0  0  0  0
    1.8474   -1.7068    2.4500 C   0  0  0  0  0  0
    1.7036   -0.3990    2.7366 N   0  0  0  0  0  0
    1.7114   -2.6140    3.2736 O   0  0  0  0  0  0
    1.2938    0.1467    4.0321 C   0  0  0  0  0  0
    1.8227    1.5790    4.2901 C   0  0  0  0  0  0
    1.3595    2.1764    5.6334 C   0  0  0  0  0  0
   -0.1644    2.0868    5.8124 C   0  0  0  0  0  0
   -0.6582    0.6393    5.6612 C   0  0  0  0  0  0
   -0.2233    0.0093    4.3235 C   0  0  0  0  0  0
    4.0654   -5.0775   -1.0424 H   0  0  0  0  0  0
    2.1350   -0.8990   -3.0169 H   0  0  0  0  0  0
    3.2349   -2.5902   -4.4429 H   0  0  0  0  0  0
    4.1744   -4.6342   -3.4778 H   0  0  0  0  0  0
    3.0821   -3.8578    1.3879 H   0  0  0  0  0  0
    1.7901    0.2652    1.9807 H   0  0  0  0  0  0
    1.7903   -0.4549    4.7981 H   0  0  0  0  0  0
    2.9127    1.5921    4.2461 H   0  0  0  0  0  0
    1.4678    2.2394    3.4991 H   0  0  0  0  0  0
    1.8519    1.6501    6.4525 H   0  0  0  0  0  0
    1.6804    3.2163    5.7059 H   0  0  0  0  0  0
   -0.4475    2.4758    6.7912 H   0  0  0  0  0  0
   -0.6586    2.7221    5.0755 H   0  0  0  0  0  0
   -0.2709    0.0380    6.4853 H   0  0  0  0  0  0
   -1.7448    0.6073    5.7490 H   0  0  0  0  0  0
   -0.7803    0.5007    3.5238 H   0  0  0  0  0  0
   -0.5174   -1.0410    4.3116 H   0  0  0  0  0  0
   -2.3207   -1.0433   -1.2847 C   0  0  0  0  0  0
   -0.7962   -0.8532   -1.3414 C   0  0  0  0  0  0
   -0.1806   -0.1725   -0.0909 C   0  0  1  0  0  0
    1.2473   -0.0847   -0.1976 O   0  0  0  0  0  0
   -0.7574    1.2430    0.1555 C   0  0  0  0  0  0
    0.0357    2.2964    0.8889 C   0  0  0  0  0  0
   -0.2339    2.4390   -0.6001 C   0  0  0  0  0  0
   -2.6711   -1.6101   -2.1476 H   0  0  0  0  0  0
   -2.8479   -0.0892   -1.2902 H   0  0  0  0  0  0
   -2.6188   -1.5888   -0.3889 H   0  0  0  0  0  0
   -0.3503   -1.8386   -1.4767 H   0  0  0  0  0  0
   -0.5358   -0.2816   -2.2332 H   0  0  0  0  0  0
   -0.4343   -0.7702    0.7874 H   0  0  0  0  0  0
   -1.8287    1.2164    0.3556 H   0  0  0  0  0  0
   -0.4918    2.9404    1.5926 H   0  0  0  0  0  0
    1.0498    2.0690    1.2158 H   0  0  0  0  0  0
    0.5851    2.2964   -1.3059 H   0  0  0  0  0  0
   -0.9491    3.1875   -0.9414 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 46  1  0  0  0
 37 47  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 48  1  0  0  0
 40 42  1  0  0  0
 40 41  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
M  END
> <s_m_entry_id>
7942

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34092.9937014159

> <r_psp_Prime_Solv_GB>
-5186.00996264958

> <r_psp_Prime_Coulomb>
-26457.7751041407

> <r_psp_Prime_vdW>
-4049.84479708051

> <r_psp_Prime_Covalent>
4424.39987415436

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.41069253575

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.100485176198

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.158488868394

> <r_psp_Prime_Bond_SGB>
49968.6817107864

> <r_psp_Prime_Angle_Covalent>
2224.91309451639

> <r_psp_Prime_Angle_SGB>
-21645.1821240006

> <r_psp_Prime_Torsion_Covalent>
1732.32829076957

> <r_psp_Prime_NB14_LJ>
4240.8350491262

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25596.1667247897

> <r_psp_Prime_NB14_SGB>
-15633.7890142749

> <r_psp_Prime_NBShort_LJ>
-7875.91896327559

> <r_psp_Prime_NBShort_Lipo>
-2177.41069253575

> <r_psp_Prime_NBShort_Elec>
-53069.8742621343

> <r_psp_Prime_NBShort_SGB>
18026.8015352743

> <r_psp_Prime_NBLong_LJ>
-414.760882931123

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1015.93243320389

> <r_psp_Prime_NBLong_SGB>
-1162.06155321807

> <r_psp_Prime_Self_SGB>
-34740.4605172167

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
866

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE9bQ0BIXShbQ0gyXVtDSDNdKVtDSF0zW0NIMl1bQ0gyXTMpYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.775628

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,29939305-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
792

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.29384186631424

> <r_i_glide_ligand_efficiency>
-0.29175367465257

> <r_i_glide_ligand_efficiency_sa>
-0.853092918957566

> <r_i_glide_ligand_efficiency_ln>
-1.72885910111898

> <r_i_glide_gscore>
-7.29384186631424

> <r_i_glide_evdw>
-29.7890224456787

> <r_i_glide_ecoul>
-1.04935503005981

> <r_i_glide_energy>
-30.8383774757385

> <r_i_glide_einternal>
2.70940542221069

> <r_i_glide_emodel>
-30.466985841395

> <i_i_glide_confnum>
168

> <i_i_glide_posenum>
369

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
29939305

> <s_rge_R1_s_m_title>
29939305

> <s_rge_R1_s_m_entry_id>
16577

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.324

> <s_rge_R1_s_m_smiles>
[*]O[C@@H](CC)C1CC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
236

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
324

> <r_rge_R1_r_sd_MW>
100.1589

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.3634

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC[C@H](O)C1CC1

> <i_rge_R1_i_sd_canvasUID>
269

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC[C@H](O)C1CC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
d78c347b7d5bc744ad2fb8b4319561ebdcf860c80c7c48a6f9fba41f

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-30.893113016602

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.69420719804839

> <r_psp_MMGBSA_dG_Bind_Covalent>
7.99401437895449

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00288009301698366

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.2765298427539

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
29.0701803701304

> <r_psp_MMGBSA_dG_Bind_vdW>
-36.9836906317678

> <r_psp_Lig_Strain_Energy>
11.1398910985252

> <r_psp_Lig_Strain_Coulomb>
-0.207032088105265

> <r_psp_Lig_Strain_Covalent>
7.99421524706748

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0701869653058784

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.135571862002166

> <r_psp_Lig_Strain_vdW>
3.41809283625929

> <r_psp_Ligand_Energy>
33.1504523344561

> <r_psp_Ligand_Coulomb>
7.83491700034998

> <r_psp_Ligand_Covalent>
25.9993339539939

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.60953035551354

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-8.52836265712014

> <r_psp_Ligand_vdW>
10.4540943927459

> <r_psp_Complex_Energy>
-34092.9937014159

> <r_psp_Complex_Coulomb>
-26457.7751041407

> <r_psp_Complex_Covalent>
4424.39987415436

> <r_psp_Complex_Hbond>
-550.100485176198

> <r_psp_Complex_Lipo>
-2177.41069253575

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5186.00996264958

> <r_psp_Complex_vdW>
-4049.84479708051

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-42.0330041150737

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.4871751099854

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00288009301675629

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.3467168080547

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
29.2057522321347

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-40.4017834680317

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.23572452066408

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.85358678099612

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-7.32259357682496

> <r_i_glide_lipo>
-4.61671585367619

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.0105434816769

> <r_i_glide_erotb>
0.980271845831755

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2340

> <s_rge_R1_s_st_Chirality_1>
3_S_4_5_2_13

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   340.464

> <r_qp_dipole>
     2.285

> <r_qp_SASA>
   620.263

> <r_qp_FOSA>
   390.904

> <r_qp_FISA>
    60.425

> <r_qp_PISA>
   168.934

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1147.860

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0045494

> <r_qp_ACxDN^.5/SA>
   0.0074101

> <r_qp_glob>
   0.8547685

> <r_qp_QPpolrz>
    37.544

> <r_qp_QPlogPC16>
    10.975

> <r_qp_QPlogPoct>
    16.628

> <r_qp_QPlogPw>
     7.579

> <r_qp_QPlogPo/w>
     4.710

> <r_qp_QPlogS>
    -5.230

> <r_qp_CIQPlogS>
    -5.031

> <r_qp_QPlogHERG>
    -4.688

> <r_qp_QPPCaco>
  2647.807

> <r_qp_QPlogBB>
    -0.349

> <r_qp_QPPMDCK>
  1417.229

> <r_qp_QPlogKp>
    -1.462

> <r_qp_IP(eV)>
     8.400

> <r_qp_EA(eV)>
     0.509

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.778

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    53.987

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0691676698593981

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,29939305
                    3D
 Structure written by MMmdl.
 53 56  0  0  1  0            999 V2000
   -1.5015    4.6886   -1.5225 C   0  0  0  0  0  0
   -1.1828    3.6276   -0.6679 C   0  0  0  0  0  0
   -0.8209    2.3379   -1.1479 C   0  0  0  0  0  0
   -0.7851    2.1288   -2.5377 C   0  0  0  0  0  0
   -1.1035    3.1819   -3.3934 C   0  0  0  0  0  0
   -1.4533    4.4331   -2.8930 C   0  0  0  0  0  0
   -0.5577    1.5008   -0.0050 C   0  0  0  0  0  0
   -0.7706    2.2944    1.1304 C   0  0  0  0  0  0
   -1.1322    3.5562    0.7032 N   0  0  0  0  0  0
   -0.5910    1.9462    2.5281 C   0  0  0  0  0  0
   -1.0520    2.8581    3.4102 N   0  0  0  0  0  0
   -0.0328    0.9002    2.8613 O   0  0  0  0  0  0
   -0.9836    2.7484    4.8701 C   0  0  0  0  0  0
   -2.0067    1.7687    5.5000 C   0  0  0  0  0  0
   -1.9490    1.7190    7.0397 C   0  0  0  0  0  0
   -0.5203    1.5044    7.5654 C   0  0  0  0  0  0
    0.4411    2.5758    7.0255 C   0  0  0  0  0  0
    0.4390    2.6382    5.4856 C   0  0  0  0  0  0
   -1.7725    5.6647   -1.1478 H   0  0  0  0  0  0
   -0.5147    1.1650   -2.9436 H   0  0  0  0  0  0
   -1.0777    3.0257   -4.4621 H   0  0  0  0  0  0
   -1.6924    5.2272   -3.5853 H   0  0  0  0  0  0
   -1.3187    4.3055    1.3535 H   0  0  0  0  0  0
   -1.7587    3.4907    3.0651 H   0  0  0  0  0  0
   -1.3191    3.7349    5.1952 H   0  0  0  0  0  0
   -3.0191    2.0272    5.1860 H   0  0  0  0  0  0
   -1.8072    0.7625    5.1277 H   0  0  0  0  0  0
   -2.3461    2.6507    7.4455 H   0  0  0  0  0  0
   -2.6024    0.9271    7.4081 H   0  0  0  0  0  0
   -0.5198    1.5214    8.6560 H   0  0  0  0  0  0
   -0.1669    0.5136    7.2749 H   0  0  0  0  0  0
    0.1598    3.5504    7.4271 H   0  0  0  0  0  0
    1.4524    2.3814    7.3854 H   0  0  0  0  0  0
    0.9207    1.7281    5.1274 H   0  0  0  0  0  0
    1.0584    3.4734    5.1556 H   0  0  0  0  0  0
   -0.1222    0.0469   -0.0866 C   0  0  0  0  0  0
    1.4122   -0.0897   -0.1342 C   0  0  0  0  0  0
    1.9147   -1.5486   -0.1045 C   0  0  2  0  0  0
    3.3259   -1.5404   -0.0297 O   0  0  0  0  0  0
    1.5070   -2.3720   -1.3426 C   0  0  0  0  0  0
    1.5617   -3.8792   -1.2908 C   0  0  0  0  0  0
    0.2233   -3.1649   -1.3443 C   0  0  0  0  0  0
   -0.5093   -0.5210    0.7597 H   0  0  0  0  0  0
   -0.5628   -0.4265   -0.9645 H   0  0  0  0  0  0
    1.7968    0.4152   -1.0224 H   0  0  0  0  0  0
    1.8324    0.4435    0.7209 H   0  0  0  0  0  0
    1.5534   -2.0344    0.8036 H   0  0  0  0  0  0
    3.5850   -1.0368    0.7454 H   0  0  0  0  0  0
    1.8209   -1.9030   -2.2764 H   0  0  0  0  0  0
    1.9165   -4.4127   -2.1728 H   0  0  0  0  0  0
    1.8721   -4.3596   -0.3624 H   0  0  0  0  0  0
   -0.4055   -3.1449   -0.4536 H   0  0  0  0  0  0
   -0.3609   -3.1954   -2.2641 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 45  1  0  0  0
 37 46  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 47  1  0  0  0
 39 48  1  0  0  0
 40 42  1  0  0  0
 40 41  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
M  END
> <s_m_entry_id>
7758

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34114.5898236062

> <r_psp_Prime_Solv_GB>
-5185.28964627147

> <r_psp_Prime_Coulomb>
-26469.7201328305

> <r_psp_Prime_vdW>
-4054.2200354818

> <r_psp_Prime_Covalent>
4419.85830279846

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.85800923361

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.107768599704

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.625370114109

> <r_psp_Prime_Bond_SGB>
49972.6533496452

> <r_psp_Prime_Angle_Covalent>
2225.6092203401

> <r_psp_Prime_Angle_SGB>
-21650.9881130042

> <r_psp_Prime_Torsion_Covalent>
1726.62371234424

> <r_psp_Prime_NB14_LJ>
4239.89680015849

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25587.5517645974

> <r_psp_Prime_NB14_SGB>
-15624.8374521413

> <r_psp_Prime_NBShort_LJ>
-7879.56810906881

> <r_psp_Prime_NBShort_Lipo>
-2178.85800923361

> <r_psp_Prime_NBShort_Elec>
-53077.1256044964

> <r_psp_Prime_NBShort_SGB>
18021.6032676385

> <r_psp_Prime_NBLong_LJ>
-414.54872657148

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.85370706845

> <r_psp_Prime_NBLong_SGB>
-1160.59113272853

> <r_psp_Prime_Self_SGB>
-34743.129565681

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
682

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIMl0xW0NIMl1bQ0hdMVtDQEBIXShbT0hdKVtDSDJdW0NIMl1jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.211057

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,29939305-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
789

> <i_i_glide_rotatable_bonds>
8

> <r_i_docking_score>
-7.61167297239322

> <r_i_glide_ligand_efficiency>
-0.304466918895729

> <r_i_glide_ligand_efficiency_sa>
-0.89026667059491

> <r_i_glide_ligand_efficiency_ln>
-1.80419459788936

> <r_i_glide_gscore>
-7.61167297239322

> <r_i_glide_evdw>
-38.8119621276855

> <r_i_glide_ecoul>
-1.07187700271606

> <r_i_glide_energy>
-39.8838391304016

> <r_i_glide_einternal>
3.73687219619751

> <r_i_glide_emodel>
-55.0805715308363

> <i_i_glide_confnum>
18

> <i_i_glide_posenum>
324

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
29939305

> <s_rge_R1_s_m_title>
29939305

> <s_rge_R1_s_m_entry_id>
16576

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.324

> <s_rge_R1_s_m_smiles>
[*]CC[C@H](O)C1CC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
236

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
324

> <r_rge_R1_r_sd_MW>
100.1589

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.3634

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC[C@H](O)C1CC1

> <i_rge_R1_i_sd_canvasUID>
269

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC[C@H](O)C1CC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
87f37f9939c124e526910f6de1fd9d013035739497aae164f9bcc39f

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-37.1141006710313

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-2.5929670220612

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.50683113506966

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0101635165227663

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.0320381871111

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
29.1277073542778

> <r_psp_MMGBSA_dG_Bind_vdW>
-42.113470434595

> <r_psp_Lig_Strain_Energy>
8.4975373363979

> <r_psp_Lig_Strain_Coulomb>
1.97523401900573

> <r_psp_Lig_Strain_Covalent>
4.50703200318236

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.221509788776577

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.02499750430636

> <r_psp_Lig_Strain_vdW>
2.81875902973955

> <r_psp_Ligand_Energy>
17.7753177986033

> <r_psp_Ligand_Coulomb>
-8.21135186548052

> <r_psp_Ligand_Covalent>
24.9449458419791

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.30133870902243

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-7.8655732631627

> <r_psp_Ligand_vdW>
11.2086357942899

> <r_psp_Complex_Energy>
-34114.5898236062

> <r_psp_Complex_Coulomb>
-26469.7201328305

> <r_psp_Complex_Covalent>
4419.85830279846

> <r_psp_Complex_Hbond>
-550.107768599704

> <r_psp_Complex_Lipo>
-2178.85800923361

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5185.28964627147

> <r_psp_Complex_vdW>
-4054.2200354818

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-45.61163800738

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.56820104110739

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0101635165225389

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.2535479758826

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
30.1527048585867

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-44.9322294643393

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.48456402684125

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.22684604026188

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.79715407888091

> <r_i_glide_lipo>
-4.60588337906168

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.88468178237161

> <r_i_glide_erotb>
0.980271845831755

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2197

> <s_rge_R1_s_st_Chirality_1>
3_S_4_5_2_13

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   340.464

> <r_qp_dipole>
     7.343

> <r_qp_SASA>
   674.124

> <r_qp_FOSA>
   414.824

> <r_qp_FISA>
    87.647

> <r_qp_PISA>
   171.653

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1190.338

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0453013

> <r_qp_ACxDN^.5/SA>
   0.0107912

> <r_qp_glob>
   0.8057595

> <r_qp_QPpolrz>
    38.628

> <r_qp_QPlogPC16>
    11.797

> <r_qp_QPlogPoct>
    19.463

> <r_qp_QPlogPw>
    10.092

> <r_qp_QPlogPo/w>
     4.189

> <r_qp_QPlogS>
    -5.527

> <r_qp_CIQPlogS>
    -4.577

> <r_qp_QPlogHERG>
    -5.494

> <r_qp_QPPCaco>
  1461.328

> <r_qp_QPlogBB>
    -0.758

> <r_qp_QPPMDCK>
   745.458

> <r_qp_QPlogKp>
    -1.858

> <r_qp_IP(eV)>
     8.432

> <r_qp_EA(eV)>
     0.476

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.566

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    69.363

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0140275358533896

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,30153356
                    3D
 Structure written by MMmdl.
 50 52  0  0  1  0            999 V2000
   -3.2380   -1.3882   -0.1208 C   0  0  0  0  0  0
   -2.1054   -0.5665   -0.1170 C   0  0  0  0  0  0
   -0.7874   -1.0854    0.0286 C   0  0  0  0  0  0
   -0.6217   -2.4739    0.1703 C   0  0  0  0  0  0
   -1.7486   -3.2938    0.1694 C   0  0  0  0  0  0
   -3.0265   -2.7593    0.0271 C   0  0  0  0  0  0
    0.1097    0.0393   -0.0157 C   0  0  0  0  0  0
   -0.6630    1.2013   -0.1572 C   0  0  0  0  0  0
   -1.9783    0.7996   -0.2470 N   0  0  0  0  0  0
   -0.2809    2.5872   -0.3221 C   0  0  0  0  0  0
    0.9616    2.8797    0.1028 N   0  0  0  0  0  0
   -1.0612    3.4207   -0.7869 O   0  0  0  0  0  0
    1.6082    4.1900    0.0527 C   0  0  0  0  0  0
    2.7824    4.3124    1.0537 C   0  0  0  0  0  0
    3.5040    5.6731    0.9979 C   0  0  0  0  0  0
    3.9250    6.0497   -0.4318 C   0  0  0  0  0  0
    2.7242    6.0260   -1.3914 C   0  0  0  0  0  0
    1.9853    4.6733   -1.3725 C   0  0  0  0  0  0
   -4.2351   -0.9880   -0.2324 H   0  0  0  0  0  0
    0.3630   -2.9038    0.2816 H   0  0  0  0  0  0
   -1.6291   -4.3617    0.2804 H   0  0  0  0  0  0
   -3.8771   -3.4253    0.0301 H   0  0  0  0  0  0
   -2.7257    1.4652   -0.3832 H   0  0  0  0  0  0
    1.5533    2.1112    0.3837 H   0  0  0  0  0  0
    0.8711    4.9104    0.4169 H   0  0  0  0  0  0
    2.4312    4.1314    2.0708 H   0  0  0  0  0  0
    3.5169    3.5363    0.8315 H   0  0  0  0  0  0
    2.8468    6.4471    1.3973 H   0  0  0  0  0  0
    4.3791    5.6548    1.6487 H   0  0  0  0  0  0
    4.3841    7.0390   -0.4357 H   0  0  0  0  0  0
    4.6898    5.3558   -0.7840 H   0  0  0  0  0  0
    2.0278    6.8201   -1.1179 H   0  0  0  0  0  0
    3.0561    6.2516   -2.4055 H   0  0  0  0  0  0
    2.6358    3.9289   -1.8349 H   0  0  0  0  0  0
    1.0953    4.7456   -1.9990 H   0  0  0  0  0  0
    2.2026   -0.2561   -1.2104 C   0  0  0  0  0  0
    1.4898   -0.0869    0.0576 N   0  0  0  0  0  0
    2.1511   -0.0766    1.2482 C   0  0  0  0  0  0
    3.3783   -0.1892    1.3067 O   0  0  0  0  0  0
    1.3510    0.1014    2.5641 C   0  0  0  0  0  0
    2.1564   -0.0873    3.8692 C   0  0  0  0  0  0
    2.5325   -1.4380    4.0554 O   0  0  0  0  0  0
    2.8167    0.6211   -1.4181 H   0  0  0  0  0  0
    1.5142   -0.3900   -2.0462 H   0  0  0  0  0  0
    2.8551   -1.1294   -1.1757 H   0  0  0  0  0  0
    0.9413    1.1120    2.5625 H   0  0  0  0  0  0
    0.5028   -0.5842    2.5767 H   0  0  0  0  0  0
    3.0478    0.5418    3.8821 H   0  0  0  0  0  0
    1.5526    0.2169    4.7246 H   0  0  0  0  0  0
    3.0395   -1.5056    4.8678 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 40  1  0  0  0
 40 41  1  0  0  0
 40 46  1  0  0  0
 40 47  1  0  0  0
 41 42  1  0  0  0
 41 48  1  0  0  0
 41 49  1  0  0  0
 42 50  1  0  0  0
M  END
> <s_m_entry_id>
7251

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34120.9217703251

> <r_psp_Prime_Solv_GB>
-5186.66697649926

> <r_psp_Prime_Coulomb>
-26481.696639035

> <r_psp_Prime_vdW>
-4058.12851542964

> <r_psp_Prime_Covalent>
4425.71051534202

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.26204161526

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.625579100398

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.451757389526

> <r_psp_Prime_Bond_SGB>
49981.8879440018

> <r_psp_Prime_Angle_Covalent>
2223.62260405978

> <r_psp_Prime_Angle_SGB>
-21657.5978128461

> <r_psp_Prime_Torsion_Covalent>
1733.63615389272

> <r_psp_Prime_NB14_LJ>
4242.51060690195

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25548.5383031406

> <r_psp_Prime_NB14_SGB>
-15618.0586402766

> <r_psp_Prime_NBShort_LJ>
-7885.52205056675

> <r_psp_Prime_NBShort_Lipo>
-2173.26204161526

> <r_psp_Prime_NBShort_Elec>
-53046.4397389836

> <r_psp_Prime_NBShort_SGB>
18016.7206159628

> <r_psp_Prime_NBLong_LJ>
-415.117071764837

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.20479680806

> <r_psp_Prime_NBLong_SGB>
-1160.79096734367

> <r_psp_Prime_Self_SGB>
-34748.8281159975

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
175

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oW0NIM10pQyg9TylbQ0gyXVtDSDJdW09IXSljKFtuSF0yKUMoPU8pW05IXVtDSF0zW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTM=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
38.055518

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,30153356-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1984

> <i_i_glide_rotatable_bonds>
8

> <r_i_docking_score>
-7.78410416231373

> <r_i_glide_ligand_efficiency>
-0.311364166492549

> <r_i_glide_ligand_efficiency_sa>
-0.910434344891219

> <r_i_glide_ligand_efficiency_ln>
-1.8450659572463

> <r_i_glide_gscore>
-7.78410416231373

> <r_i_glide_evdw>
-39.7146377563477

> <r_i_glide_ecoul>
-3.23288941383362

> <r_i_glide_energy>
-42.9475271701813

> <r_i_glide_einternal>
8.91868591308594

> <r_i_glide_emodel>
-56.1804307698195

> <i_i_glide_confnum>
189

> <i_i_glide_posenum>
156

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
30153356

> <s_rge_R1_s_m_title>
30153356

> <s_rge_R1_s_m_entry_id>
17628

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.847

> <s_rge_R1_s_m_smiles>
[*]N(C)C(=O)CCO

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
696

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
847

> <r_rge_R1_r_sd_MW>
103.1198

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
49.33

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-1.05

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CNC(=O)CCO

> <i_rge_R1_i_sd_canvasUID>
788

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CNC(=O)CCO

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
41ccb4425ba510515455c53624b144d81b8f43609e1f0332dfbd918d

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-40.1803962677368

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-14.6331089320884

> <r_psp_MMGBSA_dG_Bind_Covalent>
10.5955736734359

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.527974017217161

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.1348569313536

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
36.4897307739948

> <r_psp_MMGBSA_dG_Bind_vdW>
-50.9697608344222

> <r_psp_Lig_Strain_Energy>
9.56414526844077

> <r_psp_Lig_Strain_Coulomb>
-2.93186858090271

> <r_psp_Lig_Strain_Covalent>
10.5957745415509

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.109694759488715

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
1.95154831437603

> <r_psp_Lig_Strain_vdW>
-0.161003766072053

> <r_psp_Ligand_Energy>
14.5096666764568

> <r_psp_Ligand_Coulomb>
-8.1477161599004

> <r_psp_Ligand_Covalent>
24.7084158471719

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.60255234642684

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-16.6049269106635

> <r_psp_Ligand_vdW>
16.1564462462756

> <r_psp_Complex_Energy>
-34120.9217703251

> <r_psp_Complex_Coulomb>
-26481.696639035

> <r_psp_Complex_Covalent>
4425.71051534202

> <r_psp_Complex_Hbond>
-550.625579100398

> <r_psp_Complex_Lipo>
-2173.26204161526

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5186.66697649926

> <r_psp_Complex_vdW>
-4058.12851542964

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.7445415361217

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-11.7012403512235

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.00020086811400688

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.527974017216934

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.2445516908374

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
34.5381824596207

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.8087570683547

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.60721585070947

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.41082377606421

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.52395802476411

> <r_i_glide_lipo>
-3.85607383608321

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.58358451538831

> <r_i_glide_erotb>
1.12621948905022

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2069

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   343.425

> <r_qp_dipole>
     2.754

> <r_qp_SASA>
   614.269

> <r_qp_FOSA>
   328.900

> <r_qp_FISA>
   127.978

> <r_qp_PISA>
   157.391

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1123.735

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     6.200

> <r_qp_dip^2/V>
   0.0067488

> <r_qp_ACxDN^.5/SA>
   0.0142741

> <r_qp_glob>
   0.8509732

> <r_qp_QPpolrz>
    36.468

> <r_qp_QPlogPC16>
    11.141

> <r_qp_QPlogPoct>
    18.168

> <r_qp_QPlogPw>
    10.851

> <r_qp_QPlogPo/w>
     2.939

> <r_qp_QPlogS>
    -4.258

> <r_qp_CIQPlogS>
    -4.215

> <r_qp_QPlogHERG>
    -4.694

> <r_qp_QPPCaco>
   605.737

> <r_qp_QPlogBB>
    -0.976

> <r_qp_QPPMDCK>
   287.756

> <r_qp_QPlogKp>
    -2.748

> <r_qp_IP(eV)>
     8.733

> <r_qp_EA(eV)>
     0.795

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.216

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    93.951

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    97.047

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0338911292710253

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,30156461
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
   -3.3196   -1.7061    0.0370 C   0  0  0  0  0  0
   -2.2600   -0.7938   -0.0195 C   0  0  0  0  0  0
   -0.8934   -1.1973   -0.0073 C   0  0  0  0  0  0
   -0.6123   -2.5736    0.0860 C   0  0  0  0  0  0
   -1.6642   -3.4855    0.1453 C   0  0  0  0  0  0
   -2.9877   -3.0578    0.1179 C   0  0  0  0  0  0
   -0.0828   -0.0021   -0.0859 C   0  0  0  0  0  0
   -0.9773    1.0813   -0.1291 C   0  0  0  0  0  0
   -2.2599    0.5773   -0.0977 N   0  0  0  0  0  0
   -0.7112    2.4911   -0.3195 C   0  0  0  0  0  0
   -1.6069    3.3161    0.2595 N   0  0  0  0  0  0
    0.2689    2.8816   -0.9555 O   0  0  0  0  0  0
   -1.5750    4.7793    0.2093 C   0  0  0  0  0  0
   -1.8929    5.3926   -1.1806 C   0  0  0  0  0  0
   -1.8950    6.9341   -1.1899 C   0  0  0  0  0  0
   -2.7727    7.5254   -0.0748 C   0  0  0  0  0  0
   -2.3609    6.9852    1.3043 C   0  0  0  0  0  0
   -2.3756    5.4445    1.3547 C   0  0  0  0  0  0
   -4.3514   -1.3873    0.0211 H   0  0  0  0  0  0
    0.4053   -2.9322    0.1195 H   0  0  0  0  0  0
   -1.4488   -4.5417    0.2158 H   0  0  0  0  0  0
   -3.7780   -3.7928    0.1642 H   0  0  0  0  0  0
   -3.0689    1.1793   -0.1477 H   0  0  0  0  0  0
   -2.4094    2.9074    0.7148 H   0  0  0  0  0  0
   -0.5394    5.0644    0.4127 H   0  0  0  0  0  0
   -1.1825    5.0352   -1.9271 H   0  0  0  0  0  0
   -2.8802    5.0525   -1.4974 H   0  0  0  0  0  0
   -0.8719    7.2952   -1.0731 H   0  0  0  0  0  0
   -2.2345    7.2972   -2.1608 H   0  0  0  0  0  0
   -2.7016    8.6138   -0.0842 H   0  0  0  0  0  0
   -3.8199    7.2857   -0.2653 H   0  0  0  0  0  0
   -1.3600    7.3448    1.5490 H   0  0  0  0  0  0
   -3.0223    7.3869    2.0727 H   0  0  0  0  0  0
   -3.4151    5.1180    1.2949 H   0  0  0  0  0  0
   -1.9952    5.1128    2.3222 H   0  0  0  0  0  0
    3.9668    2.2202    1.4138 C   0  0  0  0  0  0
    3.3700    1.0774    0.6151 C   0  0  0  0  0  0
    4.1763    0.1549   -0.0566 C   0  0  0  0  0  0
    3.5565   -0.8683   -0.7753 C   0  0  0  0  0  0
    2.1624   -0.9426   -0.8062 C   0  0  0  0  0  0
    1.4171    0.0209   -0.1149 C   0  0  0  0  0  0
    2.0136    1.0157    0.5977 N   0  0  0  0  0  0
    5.0568    2.2108    1.3765 H   0  0  0  0  0  0
    3.6644    2.1526    2.4595 H   0  0  0  0  0  0
    3.6247    3.1784    1.0205 H   0  0  0  0  0  0
    5.2537    0.2275   -0.0262 H   0  0  0  0  0  0
    4.1511   -1.5958   -1.3075 H   0  0  0  0  0  0
    1.6782   -1.7237   -1.3729 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 42  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 38 46  1  0  0  0
 39 40  2  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 41 42  2  0  0  0
M  END
> <s_m_entry_id>
7951

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34119.5036401188

> <r_psp_Prime_Solv_GB>
-5187.36401609219

> <r_psp_Prime_Coulomb>
-26482.8332891507

> <r_psp_Prime_vdW>
-4044.4484530436

> <r_psp_Prime_Covalent>
4420.00450043235

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.50176631426

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.10808196285

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
469.323037646965

> <r_psp_Prime_Bond_SGB>
49969.1970756155

> <r_psp_Prime_Angle_Covalent>
2225.5301508377

> <r_psp_Prime_Angle_SGB>
-21657.2186840753

> <r_psp_Prime_Torsion_Covalent>
1725.15131194769

> <r_psp_Prime_NB14_LJ>
4248.76785585556

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25553.2275095009

> <r_psp_Prime_NB14_SGB>
-15618.8732839522

> <r_psp_Prime_NBShort_LJ>
-7878.38368533205

> <r_psp_Prime_NBShort_Lipo>
-2178.50176631426

> <r_psp_Prime_NBShort_Elec>
-53054.3385909821

> <r_psp_Prime_NBShort_SGB>
18023.7418115169

> <r_psp_Prime_NBLong_LJ>
-414.832623567107

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.27779233055

> <r_psp_Prime_NBLong_SGB>
-1165.36779600572

> <r_psp_Prime_Self_SGB>
-34738.8431391914

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
875

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11jMVtjSF1bY0hdW2NIXWMobjEpLWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0091

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0091

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
43.981242

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,30156461-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
797

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-9.20054532099547

> <r_i_glide_ligand_efficiency>
-0.368021812839819

> <r_i_glide_ligand_efficiency_sa>
-1.07610230763827

> <r_i_glide_ligand_efficiency_ln>
-2.18080495917011

> <r_i_glide_gscore>
-9.20054532099547

> <r_i_glide_evdw>
-40.1698799133301

> <r_i_glide_ecoul>
-0.657632052898407

> <r_i_glide_energy>
-40.8275119662285

> <r_i_glide_einternal>
4.20906257629395

> <r_i_glide_emodel>
-54.7917770075374

> <i_i_glide_confnum>
63

> <i_i_glide_posenum>
353

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
30156461

> <s_rge_R1_s_m_title>
30156461

> <s_rge_R1_s_m_entry_id>
16583

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.326

> <s_rge_R1_s_m_smiles>
[*]c1cccc(n1)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
238

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
326

> <r_rge_R1_r_sd_MW>
93.1265

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
12.89

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.962

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1ccccn1

> <i_rge_R1_i_sd_canvasUID>
271

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1ccccn1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
1e6b03393b45bec364219e2ad7a08710c144121353abb6c80ffb83dd

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-39.331861477418

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.11664759730047

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.75086824677783

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0104768796691133

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.3858676300124

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.8844449924663

> <r_psp_MMGBSA_dG_Bind_vdW>
-42.4541826095924

> <r_psp_Lig_Strain_Energy>
9.65047115155954

> <r_psp_Lig_Strain_Coulomb>
1.63464389605379

> <r_psp_Lig_Strain_Covalent>
3.75106911489075

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.00246875534632141

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.762312195078096

> <r_psp_Lig_Strain_vdW>
5.02953909103942

> <r_psp_Ligand_Energy>
15.0792620924644

> <r_psp_Ligand_Coulomb>
-20.8008276103521

> <r_psp_Ligand_Covalent>
25.8471063641652

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.59126634676741

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.69668072206237

> <r_psp_Ligand_vdW>
21.3209304074812

> <r_psp_Complex_Energy>
-34119.5036401188

> <r_psp_Complex_Coulomb>
-26482.8332891507

> <r_psp_Complex_Covalent>
4420.00450043235

> <r_psp_Complex_Hbond>
-550.10808196285

> <r_psp_Complex_Lipo>
-2178.50176631426

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.36401609219

> <r_psp_Complex_vdW>
-4044.4484530436

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.9823326289261

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.75129149339409

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0104768796688859

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.383398874661

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
29.6467571875464

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-47.4837217006366

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.57327445909672

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.35991168864508

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.32282985092284

> <r_i_glide_lipo>
-5.5469092154138

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.2246223148232

> <r_i_glide_erotb>
0.678125012842797

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
165

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   333.432

> <r_qp_dipole>
     5.018

> <r_qp_SASA>
   654.852

> <r_qp_FOSA>
   318.559

> <r_qp_FISA>
    51.606

> <r_qp_PISA>
   284.687

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1140.271

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0220857

> <r_qp_ACxDN^.5/SA>
   0.0075586

> <r_qp_glob>
   0.8060472

> <r_qp_QPpolrz>
    40.914

> <r_qp_QPlogPC16>
    11.629

> <r_qp_QPlogPoct>
    18.273

> <r_qp_QPlogPw>
     9.518

> <r_qp_QPlogPo/w>
     4.741

> <r_qp_QPlogS>
    -6.421

> <r_qp_CIQPlogS>
    -5.353

> <r_qp_QPlogHERG>
    -6.028

> <r_qp_QPPCaco>
  3210.093

> <r_qp_QPlogBB>
    -0.087

> <r_qp_QPPMDCK>
  1745.162

> <r_qp_QPlogKp>
    -1.276

> <r_qp_IP(eV)>
     8.308

> <r_qp_EA(eV)>
     0.504

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.865

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    56.735

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00670637075236414

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,30423578
                    3D
 Structure written by MMmdl.
 55 58  0  0  1  0            999 V2000
   -3.5247    1.6158    0.0836 C   0  0  0  0  0  0
   -2.4009    0.7836    0.0313 C   0  0  0  0  0  0
   -1.0832    1.2861   -0.1634 C   0  0  0  0  0  0
   -0.9120    2.6738   -0.3088 C   0  0  0  0  0  0
   -2.0288    3.5062   -0.2597 C   0  0  0  0  0  0
   -3.3053    2.9851   -0.0675 C   0  0  0  0  0  0
   -0.1797    0.1642   -0.1596 C   0  0  0  0  0  0
   -0.9653   -0.9800    0.0226 C   0  0  0  0  0  0
   -2.2799   -0.5804    0.1485 N   0  0  0  0  0  0
   -0.5354   -2.3552    0.1721 C   0  0  0  0  0  0
   -1.4927   -3.2783   -0.0555 N   0  0  0  0  0  0
    0.6200   -2.6320    0.4975 O   0  0  0  0  0  0
   -1.3132   -4.7308    0.0207 C   0  0  0  0  0  0
   -0.5235   -5.3539   -1.1595 C   0  0  0  0  0  0
   -0.4021   -6.8886   -1.0810 C   0  0  0  0  0  0
    0.1050   -7.3668    0.2894 C   0  0  0  0  0  0
   -0.7796   -6.8349    1.4288 C   0  0  0  0  0  0
   -0.8986   -5.2984    1.4060 C   0  0  0  0  0  0
   -4.5204    1.2254    0.2344 H   0  0  0  0  0  0
    0.0708    3.0962   -0.4575 H   0  0  0  0  0  0
   -1.9023    4.5731   -0.3720 H   0  0  0  0  0  0
   -4.1482    3.6599   -0.0336 H   0  0  0  0  0  0
   -3.0245   -1.2420    0.3138 H   0  0  0  0  0  0
   -2.2787   -2.9757   -0.6121 H   0  0  0  0  0  0
   -2.3324   -5.1006   -0.1060 H   0  0  0  0  0  0
   -0.9824   -5.0763   -2.1094 H   0  0  0  0  0  0
    0.4866   -4.9413   -1.1655 H   0  0  0  0  0  0
   -1.3760   -7.3377   -1.2814 H   0  0  0  0  0  0
    0.2631   -7.2467   -1.8677 H   0  0  0  0  0  0
    0.1295   -8.4569    0.3165 H   0  0  0  0  0  0
    1.1337   -7.0338    0.4370 H   0  0  0  0  0  0
   -1.7746   -7.2755    1.3496 H   0  0  0  0  0  0
   -0.3808   -7.1606    2.3905 H   0  0  0  0  0  0
    0.0743   -4.8945    1.6883 H   0  0  0  0  0  0
   -1.6066   -4.9785    2.1717 H   0  0  0  0  0  0
    1.3271    0.2656   -0.3239 C   0  0  0  0  0  0
    2.0339    0.5255    1.0199 C   0  0  0  0  0  0
    3.5742    0.5015    0.9237 C   0  0  1  0  0  0
    4.1798    1.6345    0.0742 C   0  0  0  0  0  0
    5.3814    2.1940    0.8482 C   0  0  0  0  0  0
    5.6449    1.1636    1.9517 N   0  3  0  0  0  0
    4.2504    0.6348    2.2925 C   0  0  0  0  0  0
    1.7261   -0.6453   -0.7711 H   0  0  0  0  0  0
    1.5758    1.0553   -1.0335 H   0  0  0  0  0  0
    1.7013    1.4807    1.4305 H   0  0  0  0  0  0
    1.7183   -0.2353    1.7364 H   0  0  0  0  0  0
    3.8694   -0.4570    0.4900 H   0  0  0  0  0  0
    4.4974    1.2553   -0.8982 H   0  0  0  0  0  0
    3.4584    2.4300   -0.1194 H   0  0  0  0  0  0
    6.2968    2.3013    0.2652 H   0  0  0  0  0  0
    5.1453    3.1209    1.3733 H   0  0  0  0  0  0
    3.7760    1.3747    2.9405 H   0  0  0  0  0  0
    4.3583   -0.3049    2.8358 H   0  0  0  0  0  0
    6.2170    0.4115    1.5937 H   0  0  0  0  0  0
    6.1186    1.5607    2.7509 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 45  1  0  0  0
 37 46  1  0  0  0
 38 42  1  0  0  0
 38 39  1  0  0  0
 38 47  1  0  0  0
 39 40  1  0  0  0
 39 48  1  0  0  0
 39 49  1  0  0  0
 40 41  1  0  0  0
 40 50  1  0  0  0
 40 51  1  0  0  0
 41 42  1  0  0  0
 41 54  1  0  0  0
 41 55  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
M  CHG  1  41   1
M  END
> <s_m_entry_id>
7598

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34101.9124222568

> <r_psp_Prime_Solv_GB>
-5265.25213266826

> <r_psp_Prime_Coulomb>
-26397.1033962565

> <r_psp_Prime_vdW>
-4038.67197115513

> <r_psp_Prime_Covalent>
4427.93762485384

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2182.30714203825

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.262870950415

> <r_psp_Prime_Packing>
-55.8446424817719

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.305916762809

> <r_psp_Prime_Bond_SGB>
49962.7345894955

> <r_psp_Prime_Angle_Covalent>
2228.8141995759

> <r_psp_Prime_Angle_SGB>
-21652.1296204858

> <r_psp_Prime_Torsion_Covalent>
1731.81750851513

> <r_psp_Prime_NB14_LJ>
4239.64006085478

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25581.0904597204

> <r_psp_Prime_NB14_SGB>
-15617.852507758

> <r_psp_Prime_NBShort_LJ>
-7863.17353642591

> <r_psp_Prime_NBShort_Lipo>
-2182.30714203825

> <r_psp_Prime_NBShort_Elec>
-53056.7195393225

> <r_psp_Prime_NBShort_SGB>
18007.1924679391

> <r_psp_Prime_NBLong_LJ>
-415.138495583995

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1078.5256833456

> <r_psp_Prime_NBLong_SGB>
-1231.03490236003

> <r_psp_Prime_Self_SGB>
-34734.1621594991

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
522

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIMl0xW05IXVtDSDJdW0NIMl1bQ0BASF0xW0NIMl1bQ0gyXWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
4.96272921398937e-005

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
41.728502

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,30423578-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
886

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.56089306689584

> <r_i_glide_ligand_efficiency>
-0.342435722675834

> <r_i_glide_ligand_efficiency_sa>
-1.00128812622754

> <r_i_glide_ligand_efficiency_ln>
-2.02918820611727

> <r_i_glide_gscore>
-8.56089306689584

> <r_i_glide_evdw>
-35.5240707397461

> <r_i_glide_ecoul>
-2.1711277961731

> <r_i_glide_energy>
-37.6951985359192

> <r_i_glide_einternal>
2.58766722679138

> <r_i_glide_emodel>
-55.4545010219623

> <i_i_glide_confnum>
70

> <i_i_glide_posenum>
348

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
30423578

> <s_rge_R1_s_m_title>
30423578

> <s_rge_R1_s_m_entry_id>
16646

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.364

> <s_rge_R1_s_m_smiles>
[*]CC[C@H]1CCNC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
271

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
364

> <r_rge_R1_r_sd_MW>
99.1741

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
12.03

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.0207

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC[C@H]1CCNC1

> <i_rge_R1_i_sd_canvasUID>
309

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC[C@H]1CCNC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
ef751e3f1a1a08e095c880bb4e258238df696d7dd1e4ba09952455ef

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-34.8423063587688

> <r_psp_MMGBSA_dG_Bind_Coulomb>
52.3595265158292

> <r_psp_MMGBSA_dG_Bind_Covalent>
10.403729270678

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.165265867234325

> <r_psp_MMGBSA_dG_Bind_Lipo>
-30.1376722208443

> <r_psp_MMGBSA_dG_Bind_Packing>
-5.45630172155143e-008

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-40.3136538912358

> <r_psp_MMGBSA_dG_Bind_vdW>
-26.9889701113134

> <r_psp_Lig_Strain_Energy>
13.3815434437723

> <r_psp_Lig_Strain_Coulomb>
1.02156954558432

> <r_psp_Lig_Strain_Covalent>
10.4039301387905

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0730470611700937

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.725634415101894

> <r_psp_Lig_Strain_vdW>
2.75472523566957

> <r_psp_Ligand_Energy>
28.18092483576

> <r_psp_Ligand_Coulomb>
9.45289117068989

> <r_psp_Ligand_Covalent>
27.1273697617511

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.64483747992405

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-18.3866984144328

> <r_psp_Ligand_vdW>
11.6321997976758

> <r_psp_Complex_Energy>
-34101.9124222568

> <r_psp_Complex_Coulomb>
-26397.1033962565

> <r_psp_Complex_Covalent>
4427.93762485384

> <r_psp_Complex_Hbond>
-550.262870950415

> <r_psp_Complex_Lipo>
-2182.30714203825

> <r_psp_Complex_Packing>
-55.8446424817719

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5265.25213266826

> <r_psp_Complex_vdW>
-4038.67197115513

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.223849802489

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
51.3379569702047

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.165265867234098

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-30.0646251596695

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-5.45630669535058e-008

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-39.5880194761321

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-29.7436953469878

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.39369225435075

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.09053838152613

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.25867074669289

> <r_i_glide_lipo>
-5.36557417289173

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.07359971420143

> <r_i_glide_erotb>
0.980153526610582

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
962

> <s_rge_R1_s_st_Chirality_1>
3_S_7_4_2_13

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   339.480

> <r_qp_dipole>
     5.924

> <r_qp_SASA>
   667.704

> <r_qp_FOSA>
   424.914

> <r_qp_FISA>
    77.942

> <r_qp_PISA>
   164.848

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1187.346

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0295559

> <r_qp_ACxDN^.5/SA>
   0.0103762

> <r_qp_glob>
   0.8121434

> <r_qp_QPpolrz>
    39.727

> <r_qp_QPlogPC16>
    11.646

> <r_qp_QPlogPoct>
    19.558

> <r_qp_QPlogPw>
    10.208

> <r_qp_QPlogPo/w>
     3.781

> <r_qp_QPlogS>
    -4.575

> <r_qp_CIQPlogS>
    -3.812

> <r_qp_QPlogHERG>
    -6.084

> <r_qp_QPPCaco>
   450.485

> <r_qp_QPlogBB>
    -0.127

> <r_qp_QPPMDCK>
   231.153

> <r_qp_QPlogKp>
    -3.958

> <r_qp_IP(eV)>
     8.402

> <r_qp_EA(eV)>
     0.422

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.678

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    96.577

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    64.768

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000996152863433632

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,30474322
                    3D
 Structure written by MMmdl.
 56 58  0  0  1  0            999 V2000
    2.7125    2.5695    4.4505 C   0  0  0  0  0  0
    2.7927    1.8711    3.2408 C   0  0  0  0  0  0
    1.6456    1.4431    2.4995 C   0  0  0  0  0  0
    0.3840    1.7602    3.0488 C   0  0  0  0  0  0
    0.2983    2.4554    4.2529 C   0  0  0  0  0  0
    1.4398    2.8506    4.9373 C   0  0  0  0  0  0
    2.1490    0.7581    1.3131 C   0  0  0  0  0  0
    3.5500    0.8001    1.3859 C   0  0  0  0  0  0
    3.8975    1.4658    2.5388 N   0  0  0  0  0  0
    4.5322    0.2622    0.4542 C   0  0  0  0  0  0
    5.8230    0.4601    0.7969 N   0  0  0  0  0  0
    4.1887   -0.3294   -0.5706 O   0  0  0  0  0  0
    7.0023    0.0252    0.0436 C   0  0  0  0  0  0
    7.1908   -1.5134   -0.0465 C   0  0  0  0  0  0
    8.4627   -1.9334   -0.8090 C   0  0  0  0  0  0
    8.5614   -1.2642   -2.1897 C   0  0  0  0  0  0
    8.4628    0.2661   -2.0788 C   0  0  0  0  0  0
    7.1908    0.7164   -1.3339 C   0  0  0  0  0  0
    3.5942    2.8814    4.9907 H   0  0  0  0  0  0
   -0.5385    1.4878    2.5770 H   0  0  0  0  0  0
   -0.6730    2.6918    4.6623 H   0  0  0  0  0  0
    1.3369    3.3883    5.8687 H   0  0  0  0  0  0
    4.8616    1.6152    2.7976 H   0  0  0  0  0  0
    6.0140    0.9551    1.6549 H   0  0  0  0  0  0
    7.8354    0.3777    0.6541 H   0  0  0  0  0  0
    7.2102   -1.9476    0.9541 H   0  0  0  0  0  0
    6.3358   -1.9537   -0.5615 H   0  0  0  0  0  0
    9.3413   -1.6723   -0.2171 H   0  0  0  0  0  0
    8.4853   -3.0181   -0.9209 H   0  0  0  0  0  0
    9.4996   -1.5423   -2.6714 H   0  0  0  0  0  0
    7.7644   -1.6369   -2.8351 H   0  0  0  0  0  0
    9.3412    0.6481   -1.5568 H   0  0  0  0  0  0
    8.4853    0.7115   -3.0742 H   0  0  0  0  0  0
    6.3359    0.4905   -1.9727 H   0  0  0  0  0  0
    7.2102    1.8001   -1.2096 H   0  0  0  0  0  0
   -0.0726    2.2817   -1.3283 C   0  0  0  0  0  0
   -0.7165    1.2964   -0.3306 C   0  0  0  0  0  0
    0.0385   -0.0502   -0.0868 C   0  0  0  0  0  0
    0.0511   -0.8266   -1.4318 C   0  0  0  0  0  0
    1.4408    0.1628    0.2818 N   0  0  0  0  0  0
   -0.7165   -0.9344    0.9574 C   0  0  0  0  0  0
   -0.0726   -2.2910    1.3118 C   0  0  0  0  0  0
   -0.6422    3.2102   -1.3696 H   0  0  0  0  0  0
   -0.0448    1.8810   -2.3409 H   0  0  0  0  0  0
    0.9463    2.5400   -1.0386 H   0  0  0  0  0  0
   -0.8522    1.8405    0.5966 H   0  0  0  0  0  0
   -1.7309    1.0821   -0.6706 H   0  0  0  0  0  0
   -0.9592   -1.0323   -1.7881 H   0  0  0  0  0  0
    0.5665   -1.7842   -1.3533 H   0  0  0  0  0  0
    0.5665   -0.2799   -2.2218 H   0  0  0  0  0  0
    2.0129   -0.2538   -0.4396 H   0  0  0  0  0  0
   -0.8522   -0.4037    1.8922 H   0  0  0  0  0  0
   -1.7309   -1.1218    0.6018 H   0  0  0  0  0  0
   -0.6423   -2.7913    2.0954 H   0  0  0  0  0  0
    0.9464   -2.1694    1.6804 H   0  0  0  0  0  0
   -0.0448   -2.9678    0.4585 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 46  1  0  0  0
 37 47  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 39 48  1  0  0  0
 39 49  1  0  0  0
 39 50  1  0  0  0
 40 51  1  0  0  0
 41 42  1  0  0  0
 41 52  1  0  0  0
 41 53  1  0  0  0
 42 54  1  0  0  0
 42 55  1  0  0  0
 42 56  1  0  0  0
M  END
> <s_m_entry_id>
7978

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34072.824657757

> <r_psp_Prime_Solv_GB>
-5193.39816665332

> <r_psp_Prime_Coulomb>
-26483.2799454269

> <r_psp_Prime_vdW>
-4012.31353041704

> <r_psp_Prime_Covalent>
4449.29089426684

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2184.23480476602

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.336790809823

> <r_psp_Prime_Packing>
-58.144422390332

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
469.121874623319

> <r_psp_Prime_Bond_SGB>
49956.2586046116

> <r_psp_Prime_Angle_Covalent>
2234.13082643957

> <r_psp_Prime_Angle_SGB>
-21650.6228465411

> <r_psp_Prime_Torsion_Covalent>
1746.03819320395

> <r_psp_Prime_NB14_LJ>
4244.05584300001

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25547.0639627839

> <r_psp_Prime_NB14_SGB>
-15615.3999536953

> <r_psp_Prime_NBShort_LJ>
-7841.52035240905

> <r_psp_Prime_NBShort_Lipo>
-2184.23480476602

> <r_psp_Prime_NBShort_Elec>
-53045.3801939431

> <r_psp_Prime_NBShort_SGB>
18010.0435895143

> <r_psp_Prime_NBLong_LJ>
-414.849021008009

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1015.03628573223

> <r_psp_Prime_NBLong_SGB>
-1164.75453017417

> <r_psp_Prime_Self_SGB>
-34728.9230303687

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
902

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtOSF1DKFtDSDNdKShbQ0gyXVtDSDNdKVtDSDJdW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
42.223584

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,30474322-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2029

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-6.00905039810694

> <r_i_glide_ligand_efficiency>
-0.240362015924278

> <r_i_glide_ligand_efficiency_sa>
-0.702822797401092

> <r_i_glide_ligand_efficiency_ln>
-1.42432502106048

> <r_i_glide_gscore>
-6.00905039810694

> <r_i_glide_evdw>
-14.3285503387451

> <r_i_glide_ecoul>
-1.13209438323975

> <r_i_glide_energy>
-15.4606447219849

> <r_i_glide_einternal>
12.1860065460205

> <r_i_glide_emodel>
-30.4904053271941

> <i_i_glide_confnum>
41

> <i_i_glide_posenum>
78

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
30474322

> <s_rge_R1_s_m_title>
30474322

> <s_rge_R1_s_m_entry_id>
17658

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.856

> <s_rge_R1_s_m_smiles>
[*]NC(C)(CC)CC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
705

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
856

> <r_rge_R1_r_sd_MW>
101.19

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.02

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.3311

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CCC(C)(N)CC

> <i_rge_R1_i_sd_canvasUID>
797

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CCC(C)(N)CC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
7992d5047126ddf65975e287222123dc11190ad5bb56a738cc6c67fe

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
19.9518124132446

> <r_psp_MMGBSA_dG_Bind_Coulomb>
8.33408971665267

> <r_psp_MMGBSA_dG_Bind_Covalent>
26.1677917251427

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.239185726641608

> <r_psp_MMGBSA_dG_Bind_Lipo>
-29.2171026176575

> <r_psp_MMGBSA_dG_Bind_Packing>
-2.29977996312306

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
17.5265772371531

> <r_psp_MMGBSA_dG_Bind_vdW>
-0.320577958203103

> <r_psp_Lig_Strain_Energy>
43.9383692995736

> <r_psp_Lig_Strain_Coulomb>
7.39795660207291

> <r_psp_Lig_Strain_Covalent>
26.167992593256

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.982733710646472

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.93050320282943

> <r_psp_Lig_Strain_vdW>
11.3201895964276

> <r_psp_Ligand_Energy>
2.47457056359569

> <r_psp_Ligand_Coulomb>
-32.6982212005754

> <r_psp_Ligand_Covalent>
32.7165767202866

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-4.49306981088431

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-4.37296352788142

> <r_psp_Ligand_vdW>
11.3222483826502

> <r_psp_Complex_Energy>
-34072.824657757

> <r_psp_Complex_Coulomb>
-26483.2799454269

> <r_psp_Complex_Covalent>
4449.29089426684

> <r_psp_Complex_Hbond>
-550.336790809823

> <r_psp_Complex_Lipo>
-2184.23480476602

> <r_psp_Complex_Packing>
-58.144422390332

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5193.39816665332

> <r_psp_Complex_vdW>
-4012.31353041704

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-23.9865568862806

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
0.936133114541008

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.239185726641381

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-30.1998363282987

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-2.29977996312311

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
19.4570804399846

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-11.6407675546352

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
0.798072496529785

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
1.19710874479468

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
4.72917744950882

> <r_i_glide_lipo>
-4.19883649912956

> <r_i_glide_hbond>
-0.0347704470014459

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.57208357942937

> <r_i_glide_erotb>
0.812524490950244

> <r_i_glide_esite>
-0.129642689073598

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2459

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   341.495

> <r_qp_dipole>
     3.343

> <r_qp_SASA>
   661.682

> <r_qp_FOSA>
   464.470

> <r_qp_FISA>
    44.597

> <r_qp_PISA>
   152.614

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1191.592

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0093805

> <r_qp_ACxDN^.5/SA>
   0.0053433

> <r_qp_glob>
   0.8214875

> <r_qp_QPpolrz>
    39.138

> <r_qp_QPlogPC16>
    11.132

> <r_qp_QPlogPoct>
    16.631

> <r_qp_QPlogPw>
     6.721

> <r_qp_QPlogPo/w>
     4.832

> <r_qp_QPlogS>
    -4.982

> <r_qp_CIQPlogS>
    -4.470

> <r_qp_QPlogHERG>
    -5.874

> <r_qp_QPPCaco>
   933.014

> <r_qp_QPlogBB>
     0.160

> <r_qp_QPPMDCK>
   507.788

> <r_qp_QPlogKp>
    -3.290

> <r_qp_IP(eV)>
     7.312

> <r_qp_EA(eV)>
     0.138

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     1.016

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    53.468

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00182541128356977

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,30485508
                    3D
 Structure written by MMmdl.
 49 51  0  0  1  0            999 V2000
    3.1666   -4.4547   -1.2889 C   0  0  0  0  0  0
    2.7764   -3.3734   -0.4910 C   0  0  0  0  0  0
    2.2334   -2.1757   -1.0401 C   0  0  0  0  0  0
    2.0930   -2.0793   -2.4353 C   0  0  0  0  0  0
    2.4813   -3.1553   -3.2315 C   0  0  0  0  0  0
    3.0053   -4.3154   -2.6675 C   0  0  0  0  0  0
    1.9470   -1.3029    0.0684 C   0  0  0  0  0  0
    2.3298   -1.9609    1.2389 C   0  0  0  0  0  0
    2.8074   -3.2010    0.8759 N   0  0  0  0  0  0
    2.2145   -1.5561    2.6220 C   0  0  0  0  0  0
    1.8452   -0.2739    2.8011 N   0  0  0  0  0  0
    2.4428   -2.3407    3.5452 O   0  0  0  0  0  0
    1.5948    0.3834    4.0837 C   0  0  0  0  0  0
    1.6656    1.9270    3.9896 C   0  0  0  0  0  0
    1.3669    2.6439    5.3210 C   0  0  0  0  0  0
    0.0517    2.1652    5.9567 C   0  0  0  0  0  0
    0.0486    0.6399    6.1460 C   0  0  0  0  0  0
    0.3276   -0.1130    4.8303 C   0  0  0  0  0  0
    3.5759   -5.3602   -0.8655 H   0  0  0  0  0  0
    1.6923   -1.1869   -2.8922 H   0  0  0  0  0  0
    2.3750   -3.0882   -4.3045 H   0  0  0  0  0  0
    3.2961   -5.1292   -3.3157 H   0  0  0  0  0  0
    3.1290   -3.8666    1.5640 H   0  0  0  0  0  0
    1.6287    0.2699    1.9777 H   0  0  0  0  0  0
    2.4325    0.1161    4.7331 H   0  0  0  0  0  0
    2.6459    2.2380    3.6251 H   0  0  0  0  0  0
    0.9325    2.2690    3.2566 H   0  0  0  0  0  0
    2.1891    2.4700    6.0171 H   0  0  0  0  0  0
    1.3299    3.7221    5.1602 H   0  0  0  0  0  0
   -0.0986    2.6591    6.9175 H   0  0  0  0  0  0
   -0.7892    2.4591    5.3263 H   0  0  0  0  0  0
    0.8039    0.3663    6.8846 H   0  0  0  0  0  0
   -0.9084    0.3193    6.5597 H   0  0  0  0  0  0
   -0.5377    0.0205    4.1786 H   0  0  0  0  0  0
    0.4012   -1.1809    5.0409 H   0  0  0  0  0  0
   -2.2818    1.6142   -1.8850 C   0  0  0  0  0  0
   -2.1137    1.3372   -0.3821 C   0  0  2  0  0  0
   -2.7213    2.2857    0.3312 F   0  0  0  0  0  0
   -0.6433    1.1962    0.0593 C   0  0  0  0  0  0
    0.0953   -0.0034   -0.5580 C   0  0  0  0  0  0
    1.4045   -0.0460   -0.0010 O   0  0  0  0  0  0
   -1.9357    0.7757   -2.4896 H   0  0  0  0  0  0
   -1.7222    2.4993   -2.1897 H   0  0  0  0  0  0
   -3.3294    1.7847   -2.1351 H   0  0  0  0  0  0
   -2.6523    0.4222   -0.1314 H   0  0  0  0  0  0
   -0.1037    2.1161   -0.1710 H   0  0  0  0  0  0
   -0.6140    1.1016    1.1464 H   0  0  0  0  0  0
   -0.4677   -0.9196   -0.3598 H   0  0  0  0  0  0
    0.1730    0.1081   -1.6395 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 45  1  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
M  END
> <s_m_entry_id>
7916

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34129.001020616

> <r_psp_Prime_Solv_GB>
-5186.59898069415

> <r_psp_Prime_Coulomb>
-26481.2912123475

> <r_psp_Prime_vdW>
-4057.02613807793

> <r_psp_Prime_Covalent>
4417.81431439856

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.54886482416

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.097605083181

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.213949972963

> <r_psp_Prime_Bond_SGB>
49966.831844773

> <r_psp_Prime_Angle_Covalent>
2222.9666342541

> <r_psp_Prime_Angle_SGB>
-21655.8187627886

> <r_psp_Prime_Torsion_Covalent>
1727.6337301715

> <r_psp_Prime_NB14_LJ>
4240.28176550733

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25530.8928801501

> <r_psp_Prime_NB14_SGB>
-15612.8984466409

> <r_psp_Prime_NBShort_LJ>
-7882.51375242201

> <r_psp_Prime_NBShort_Lipo>
-2175.54886482416

> <r_psp_Prime_NBShort_Elec>
-53029.80549058

> <r_psp_Prime_NBShort_SGB>
18013.6054826343

> <r_psp_Prime_NBLong_LJ>
-414.794151163258

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.62139808238

> <r_psp_Prime_NBLong_SGB>
-1161.39043503698

> <r_psp_Prime_Self_SGB>
-34736.9286636349

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
840

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE9bQ0gyXVtDSDJdW0NAQEhdKEYpW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
30.832543

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,30485508-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2340

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.57278797649537

> <r_i_glide_ligand_efficiency>
-0.315532832353974

> <r_i_glide_ligand_efficiency_sa>
-0.910154182796623

> <r_i_glide_ligand_efficiency_ln>
-1.81251565537266

> <r_i_glide_gscore>
-7.57278797649537

> <r_i_glide_evdw>
-38.4421272277832

> <r_i_glide_ecoul>
-1.14764165878296

> <r_i_glide_energy>
-39.5897688865662

> <r_i_glide_einternal>
3.28300476074219

> <r_i_glide_emodel>
-54.5834570916412

> <i_i_glide_confnum>
128

> <i_i_glide_posenum>
28

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
30485508

> <s_rge_R1_s_m_title>
30485508

> <s_rge_R1_s_m_entry_id>
17905

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.959

> <s_rge_R1_s_m_smiles>
[*]OCC[C@@H](F)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
794

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
959

> <r_rge_R1_r_sd_MW>
92.1121

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.4825

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
C[C@H](F)CCO

> <i_rge_R1_i_sd_canvasUID>
900

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
C[C@H](F)CCO

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
80611c2bf11b66457e88bc6872c65cc1dd1595636b3123f3ce9bf5a3

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-39.3977039433594

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.57614162133541

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.74865867768767

> <r_psp_MMGBSA_dG_Bind_Hbond>
-2.27373675443232e-013

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.264586143569

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
30.5973752235532

> <r_psp_MMGBSA_dG_Bind_vdW>
-44.903010079604

> <r_psp_Lig_Strain_Energy>
7.06080553133764

> <r_psp_Lig_Strain_Coulomb>
0.636196318636951

> <r_psp_Lig_Strain_Covalent>
2.74885954580105

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.151271521687847

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.520853950958241

> <r_psp_Lig_Strain_vdW>
4.04533209617

> <r_psp_Ligand_Energy>
5.64772406119269

> <r_psp_Ligand_Coulomb>
-17.7992567832009

> <r_psp_Ligand_Covalent>
24.659129899467

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.75964634311497

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.6445755551175

> <r_psp_Ligand_vdW>
11.1920728431591

> <r_psp_Complex_Energy>
-34129.001020616

> <r_psp_Complex_Coulomb>
-26481.2912123475

> <r_psp_Complex_Covalent>
4417.81431439856

> <r_psp_Complex_Hbond>
-550.097605083181

> <r_psp_Complex_Lipo>
-2175.54886482416

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5186.59898069415

> <r_psp_Complex_vdW>
-4057.02613807793

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-46.4585094746435

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.21233794001091

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.4158576652517

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
31.1182291745126

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.9483421757786

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.64157099763997

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.46235649645996

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.42967839647924

> <r_i_glide_lipo>
-4.21475991261083

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.28646065708081

> <r_i_glide_erotb>
1.02268520340288

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2229

> <s_rge_R1_s_st_Chirality_1>
2_S_3_4_1_10

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   332.417

> <r_qp_dipole>
     3.596

> <r_qp_SASA>
   629.965

> <r_qp_FOSA>
   349.443

> <r_qp_FISA>
    63.090

> <r_qp_PISA>
   176.303

> <r_qp_WPSA>
    41.130

> <r_qp_volume>
  1113.358

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0116118

> <r_qp_ACxDN^.5/SA>
   0.0072960

> <r_qp_glob>
   0.8246541

> <r_qp_QPpolrz>
    36.234

> <r_qp_QPlogPC16>
    10.421

> <r_qp_QPlogPoct>
    16.373

> <r_qp_QPlogPw>
     7.685

> <r_qp_QPlogPo/w>
     4.626

> <r_qp_QPlogS>
    -5.582

> <r_qp_CIQPlogS>
    -5.062

> <r_qp_QPlogHERG>
    -5.210

> <r_qp_QPPCaco>
  2498.136

> <r_qp_QPlogBB>
    -0.316

> <r_qp_QPPMDCK>
  2235.806

> <r_qp_QPlogKp>
    -1.485

> <r_qp_IP(eV)>
     8.470

> <r_qp_EA(eV)>
     0.589

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.673

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
    41.130

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    56.819

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.028485807646491

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,30485516
                    3D
 Structure written by MMmdl.
 48 50  0  0  1  0            999 V2000
   -3.2520    1.6690    0.1097 C   0  0  0  0  0  0
   -2.2142    0.7320    0.0569 C   0  0  0  0  0  0
   -0.8420    1.1080    0.0220 C   0  0  0  0  0  0
   -0.5245    2.4773    0.0416 C   0  0  0  0  0  0
   -1.5547    3.4147    0.0962 C   0  0  0  0  0  0
   -2.8880    3.0154    0.1294 C   0  0  0  0  0  0
   -0.0554   -0.0983   -0.0321 C   0  0  0  0  0  0
   -0.9619   -1.1658   -0.0156 C   0  0  0  0  0  0
   -2.2378   -0.6411    0.0206 N   0  0  0  0  0  0
   -0.6942   -2.5856   -0.1220 C   0  0  0  0  0  0
   -1.6918   -3.3851    0.3080 N   0  0  0  0  0  0
    0.3769   -3.0083   -0.5596 O   0  0  0  0  0  0
   -1.6819   -4.8494    0.3006 C   0  0  0  0  0  0
   -2.7048   -5.4640    1.2866 C   0  0  0  0  0  0
   -2.7309   -7.0053    1.2748 C   0  0  0  0  0  0
   -2.8812   -7.5748   -0.1449 C   0  0  0  0  0  0
   -1.7850   -7.0378   -1.0793 C   0  0  0  0  0  0
   -1.7432   -5.4972   -1.1087 C   0  0  0  0  0  0
   -4.2906    1.3731    0.1336 H   0  0  0  0  0  0
    0.5044    2.8049    0.0144 H   0  0  0  0  0  0
   -1.3153    4.4679    0.1123 H   0  0  0  0  0  0
   -3.6608    3.7689    0.1702 H   0  0  0  0  0  0
   -3.0571   -1.2306    0.0133 H   0  0  0  0  0  0
   -2.5590   -2.9544    0.5919 H   0  0  0  0  0  0
   -0.7113   -5.1472    0.7062 H   0  0  0  0  0  0
   -2.5060   -5.1155    2.3014 H   0  0  0  0  0  0
   -3.7036   -5.1131    1.0215 H   0  0  0  0  0  0
   -1.8105   -7.3854    1.7209 H   0  0  0  0  0  0
   -3.5436   -7.3663    1.9063 H   0  0  0  0  0  0
   -2.8427   -8.6644   -0.1137 H   0  0  0  0  0  0
   -3.8632   -7.3150   -0.5432 H   0  0  0  0  0  0
   -0.8152   -7.4184   -0.7546 H   0  0  0  0  0  0
   -1.9371   -7.4223   -2.0885 H   0  0  0  0  0  0
   -2.6425   -5.1469   -1.6176 H   0  0  0  0  0  0
   -0.8943   -5.1774   -1.7147 H   0  0  0  0  0  0
    3.9794    0.2852   -3.0870 C   0  0  0  0  0  0
    3.5302    0.0858   -1.6313 C   0  0  0  0  0  0
    4.0319    1.0697   -0.8830 F   0  0  0  0  0  0
    4.0420   -1.0554   -1.1679 F   0  0  0  0  0  0
    1.9904    0.0656   -1.5264 C   0  0  0  0  0  0
    1.4634   -0.1311   -0.0909 C   0  0  0  0  0  0
    5.0671    0.3084   -3.1618 H   0  0  0  0  0  0
    3.6023    1.2241   -3.4940 H   0  0  0  0  0  0
    3.6232   -0.5228   -3.7268 H   0  0  0  0  0  0
    1.5932    0.9998   -1.9269 H   0  0  0  0  0  0
    1.5968   -0.7319   -2.1592 H   0  0  0  0  0  0
    1.8743    0.6418    0.5599 H   0  0  0  0  0  0
    1.8505   -1.0672    0.3118 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 40 41  1  0  0  0
 40 45  1  0  0  0
 40 46  1  0  0  0
 41 47  1  0  0  0
 41 48  1  0  0  0
M  END
> <s_m_entry_id>
8040

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34135.9014322746

> <r_psp_Prime_Solv_GB>
-5194.5573844382

> <r_psp_Prime_Coulomb>
-26483.5868424017

> <r_psp_Prime_vdW>
-4053.81770443946

> <r_psp_Prime_Covalent>
4416.89442688464

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2174.24641582786

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.334978064462

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.533011760231

> <r_psp_Prime_Bond_SGB>
49970.3180228411

> <r_psp_Prime_Angle_Covalent>
2225.13517646141

> <r_psp_Prime_Angle_SGB>
-21658.7057474813

> <r_psp_Prime_Torsion_Covalent>
1724.226238663

> <r_psp_Prime_NB14_LJ>
4238.58573003083

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25547.954484781

> <r_psp_Prime_NB14_SGB>
-15616.9692021029

> <r_psp_Prime_NBShort_LJ>
-7877.9087939091

> <r_psp_Prime_NBShort_Lipo>
-2174.24641582786

> <r_psp_Prime_NBShort_Elec>
-53048.1605567958

> <r_psp_Prime_NBShort_SGB>
18016.5520911529

> <r_psp_Prime_NBLong_LJ>
-414.494640561183

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.61922961307

> <r_psp_Prime_NBLong_SGB>
-1168.69376541075

> <r_psp_Prime_Self_SGB>
-34737.0587834373

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
964

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NIMl1DKEYpKEYpW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
30.508908

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,30485516-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2342

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.2123206711941

> <r_i_glide_ligand_efficiency>
-0.342180027966421

> <r_i_glide_ligand_efficiency_sa>
-0.987017995559096

> <r_i_glide_ligand_efficiency_ln>
-1.9655851754572

> <r_i_glide_gscore>
-8.2123206711941

> <r_i_glide_evdw>
-38.3843727111816

> <r_i_glide_ecoul>
-1.22237741947174

> <r_i_glide_energy>
-39.6067501306534

> <r_i_glide_einternal>
6.63327360153198

> <r_i_glide_emodel>
-55.9276100911271

> <i_i_glide_confnum>
42

> <i_i_glide_posenum>
9

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
30485516

> <s_rge_R1_s_m_title>
30485516

> <s_rge_R1_s_m_entry_id>
17907

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.960

> <s_rge_R1_s_m_smiles>
[*]CCC(F)(F)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
795

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
960

> <r_rge_R1_r_sd_MW>
94.1031

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
0

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.2473

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(F)(F)CC

> <i_rge_R1_i_sd_canvasUID>
901

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(F)(F)CC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
08a158b15be032aa1d4d1b7171590fc2f9d96b0325abbfeef2ccbda8

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-42.8846144558338

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.10767449551349

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.47127774189357

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.237372981281169

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.2178237279022

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
21.1914727850144

> <r_psp_MMGBSA_dG_Bind_vdW>
-41.9844937779485

> <r_psp_Lig_Strain_Energy>
10.1509444557932

> <r_psp_Lig_Strain_Coulomb>
2.06425432780724

> <r_psp_Lig_Strain_Covalent>
4.47147861000656

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.00799911115110508

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.756470880418604

> <r_psp_Lig_Strain_vdW>
4.3796815095491

> <r_psp_Ligand_Energy>
2.23422291504738

> <r_psp_Ligand_Coulomb>
-20.5633539631697

> <r_psp_Ligand_Covalent>
22.0166233213396

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.50395976247828

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.19707686062274

> <r_psp_Ligand_vdW>
11.4819901799786

> <r_psp_Complex_Energy>
-34135.9014322746

> <r_psp_Complex_Coulomb>
-26483.5868424017

> <r_psp_Complex_Covalent>
4416.89442688464

> <r_psp_Complex_Hbond>
-550.334978064462

> <r_psp_Complex_Lipo>
-2174.24641582786

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5194.5573844382

> <r_psp_Complex_vdW>
-4053.81770443946

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-53.0355589115788

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.17192882336167

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.237372981280942

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.2098246167461

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
21.9479436654347

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.3641752875019

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.78685893565974

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.68028840348961

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.2642560860118

> <r_i_glide_lipo>
-4.72218810020614

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.20993816665207

> <r_i_glide_erotb>
0.843280459253361

> <r_i_glide_esite>
-0.0208996151094046

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1564

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   334.408

> <r_qp_dipole>
     7.511

> <r_qp_SASA>
   639.489

> <r_qp_FOSA>
   363.432

> <r_qp_FISA>
    45.558

> <r_qp_PISA>
   169.110

> <r_qp_WPSA>
    61.389

> <r_qp_volume>
  1113.945

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0506469

> <r_qp_ACxDN^.5/SA>
   0.0055287

> <r_qp_glob>
   0.8126586

> <r_qp_QPpolrz>
    36.831

> <r_qp_QPlogPC16>
    10.116

> <r_qp_QPlogPoct>
    16.701

> <r_qp_QPlogPw>
     7.029

> <r_qp_QPlogPo/w>
     5.107

> <r_qp_QPlogS>
    -6.230

> <r_qp_CIQPlogS>
    -5.373

> <r_qp_QPlogHERG>
    -5.370

> <r_qp_QPPCaco>
  3663.317

> <r_qp_QPlogBB>
    -0.047

> <r_qp_QPPMDCK>
  4366.362

> <r_qp_QPlogKp>
    -1.283

> <r_qp_IP(eV)>
     8.484

> <r_qp_EA(eV)>
     0.488

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.841

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
    61.389

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    48.707

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0102651489319843

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,31214600
                    3D
 Structure written by MMmdl.
 43 46  0  0  1  0            999 V2000
   -3.3437    1.7353   -0.1966 C   0  0  0  0  0  0
   -2.1984    0.9366   -0.1041 C   0  0  0  0  0  0
   -2.2568   -0.4848   -0.0508 C   0  0  0  0  0  0
   -3.5190   -1.1032   -0.0975 C   0  0  0  0  0  0
   -4.6621   -0.3116   -0.1920 C   0  0  0  0  0  0
   -4.5725    1.0766   -0.2400 C   0  0  0  0  0  0
   -0.9033   -0.9704    0.0416 C   0  0  0  0  0  0
   -0.0636    0.1525    0.0321 C   0  0  0  0  0  0
   -0.8668    1.2726   -0.0400 N   0  0  0  0  0  0
    1.3750    0.2266    0.1883 C   0  0  0  0  0  0
    1.9391    1.3558   -0.2868 N   0  0  0  0  0  0
    2.0148   -0.6914    0.7035 O   0  0  0  0  0  0
    3.3653    1.6854   -0.2458 C   0  0  0  0  0  0
    3.7606    2.7780   -1.2688 C   0  0  0  0  0  0
    5.2536    3.1590   -1.2251 C   0  0  0  0  0  0
    5.7262    3.5004    0.1971 C   0  0  0  0  0  0
    5.4268    2.3517    1.1736 C   0  0  0  0  0  0
    3.9371    1.9551    1.1721 C   0  0  0  0  0  0
   -3.2888    2.8133   -0.2336 H   0  0  0  0  0  0
   -3.6078   -2.1789   -0.0621 H   0  0  0  0  0  0
   -5.6335   -0.7826   -0.2286 H   0  0  0  0  0  0
   -5.4795    1.6589   -0.3126 H   0  0  0  0  0  0
   -0.4804    2.2053   -0.0335 H   0  0  0  0  0  0
    1.3317    2.0798   -0.6409 H   0  0  0  0  0  0
    3.8908    0.7925   -0.5949 H   0  0  0  0  0  0
    3.5007    2.4595   -2.2794 H   0  0  0  0  0  0
    3.1814    3.6797   -1.0624 H   0  0  0  0  0  0
    5.8482    2.3311   -1.6143 H   0  0  0  0  0  0
    5.4402    4.0031   -1.8901 H   0  0  0  0  0  0
    6.7955    3.7154    0.1918 H   0  0  0  0  0  0
    5.2330    4.4113    0.5397 H   0  0  0  0  0  0
    6.0308    1.4833    0.9056 H   0  0  0  0  0  0
    5.7337    2.6330    2.1818 H   0  0  0  0  0  0
    3.3731    2.7700    1.6288 H   0  0  0  0  0  0
    3.8030    1.0819    1.8118 H   0  0  0  0  0  0
   -1.8157   -3.0562    2.0349 F   0  0  0  0  0  0
   -0.9892   -3.3288    1.0506 C   0  0  0  0  0  0
   -0.4646   -4.6060    0.8233 C   0  0  0  0  0  0
    0.3768   -4.6552   -0.2766 C   0  0  0  0  0  0
    0.5270   -3.1102   -1.0435 S   0  0  0  0  0  0
   -0.5405   -2.3837    0.1273 C   0  0  0  0  0  0
   -0.6945   -5.4637    1.4382 H   0  0  0  0  0  0
    0.9047   -5.5127   -0.6668 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 41  2  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 42  1  0  0  0
 39 40  1  0  0  0
 39 43  1  0  0  0
 40 41  1  0  0  0
M  END
> <s_m_entry_id>
8022

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34100.3596850202

> <r_psp_Prime_Solv_GB>
-5190.07093430791

> <r_psp_Prime_Coulomb>
-26452.3690093954

> <r_psp_Prime_vdW>
-4056.76192328311

> <r_psp_Prime_Covalent>
4421.09798368183

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.90566264487

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.097605083181

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.343719020686

> <r_psp_Prime_Bond_SGB>
49969.5744288417

> <r_psp_Prime_Angle_Covalent>
2224.45866390178

> <r_psp_Prime_Angle_SGB>
-21650.2157532313

> <r_psp_Prime_Torsion_Covalent>
1728.29560075937

> <r_psp_Prime_NB14_LJ>
4236.43266059941

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25593.985384593

> <r_psp_Prime_NB14_SGB>
-15631.4876528283

> <r_psp_Prime_NBShort_LJ>
-7878.29861750852

> <r_psp_Prime_NBShort_Lipo>
-2175.90566264487

> <r_psp_Prime_NBShort_Elec>
-53064.9078813378

> <r_psp_Prime_NBShort_SGB>
18025.3640783688

> <r_psp_Prime_NBLong_LJ>
-414.895966373995

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.55348734942

> <r_psp_Prime_NBLong_SGB>
-1163.79870843464

> <r_psp_Prime_Self_SGB>
-34739.5073270241

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
946

> <i_lp_mmshare_version>
53156

> <s_epik_input>
RmMxW2NIXVtjSF1zYzEtYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
36.662649

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,31214600-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1675

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.4923177663147

> <r_i_glide_ligand_efficiency>
-0.353846573596446

> <r_i_glide_ligand_efficiency_sa>
-1.0206701363672

> <r_i_glide_ligand_efficiency_ln>
-2.03260132854905

> <r_i_glide_gscore>
-8.4923177663147

> <r_i_glide_evdw>
-43.1110687255859

> <r_i_glide_ecoul>
0.344125270843506

> <r_i_glide_energy>
-42.7669434547424

> <r_i_glide_einternal>
1.25474298000336

> <r_i_glide_emodel>
-64.6159873558818

> <i_i_glide_confnum>
10

> <i_i_glide_posenum>
29

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
31214600

> <s_rge_R1_s_m_title>
31214600

> <s_rge_R1_s_m_entry_id>
17373

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.715

> <s_rge_R1_s_m_smiles>
[*]c1c(F)ccs1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
580

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
715

> <r_rge_R1_r_sd_MW>
102.13

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
28.24

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.3329

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Fc1ccsc1

> <i_rge_R1_i_sd_canvasUID>
656

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Fc1ccsc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
e89c7bbaa1948ada7699e0316dacea522de2b9f052b72a4b64fce26f

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-34.8945675817813

> <r_psp_MMGBSA_dG_Bind_Coulomb>
2.91072073135001

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.22923965697373

> <r_psp_MMGBSA_dG_Bind_Hbond>
-2.27373675443232e-013

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.0104028551432

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
26.4786537073287

> <r_psp_MMGBSA_dG_Bind_vdW>
-43.5027788221983

> <r_psp_Lig_Strain_Energy>
5.73485069482122

> <r_psp_Lig_Strain_Coulomb>
-1.33125678008425

> <r_psp_Lig_Strain_Covalent>
3.22944052508587

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.00242136673049131

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.750618261154798

> <r_psp_Lig_Strain_vdW>
3.08847005539531

> <r_psp_Ligand_Energy>
29.7859232954239

> <r_psp_Ligand_Coulomb>
3.63608381628273

> <r_psp_Ligand_Covalent>
27.4622182034485

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.37062745224366

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.99780765264603

> <r_psp_Ligand_vdW>
10.0560563805824

> <r_psp_Complex_Energy>
-34100.3596850202

> <r_psp_Complex_Coulomb>
-26452.3690093954

> <r_psp_Complex_Covalent>
4421.09798368183

> <r_psp_Complex_Hbond>
-550.097605083181

> <r_psp_Complex_Lipo>
-2175.90566264487

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.07093430791

> <r_psp_Complex_vdW>
-4056.76192328311

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-40.629418276556

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
4.24197751139582

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.0079814884079

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
25.7280354461755

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.591248877598

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.45394031590755

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.18091047386133

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.35187122969053

> <r_i_glide_lipo>
-4.4056383188701

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.62959934922731

> <r_i_glide_erotb>
0.646854547435477

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1085

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   342.430

> <r_qp_dipole>
     6.292

> <r_qp_SASA>
   621.449

> <r_qp_FOSA>
   237.629

> <r_qp_FISA>
    46.479

> <r_qp_PISA>
   266.032

> <r_qp_WPSA>
    71.309

> <r_qp_volume>
  1075.148

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0368188

> <r_qp_ACxDN^.5/SA>
   0.0056892

> <r_qp_glob>
   0.8167168

> <r_qp_QPpolrz>
    38.130

> <r_qp_QPlogPC16>
    10.870

> <r_qp_QPlogPoct>
    17.284

> <r_qp_QPlogPw>
     8.316

> <r_qp_QPlogPo/w>
     5.006

> <r_qp_QPlogS>
    -6.435

> <r_qp_CIQPlogS>
    -5.837

> <r_qp_QPlogHERG>
    -5.766

> <r_qp_QPPCaco>
  3590.361

> <r_qp_QPlogBB>
     0.153

> <r_qp_QPPMDCK>
  4841.926

> <r_qp_QPlogKp>
    -1.247

> <r_qp_IP(eV)>
     8.368

> <r_qp_EA(eV)>
     0.730

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.863

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
    33.978

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    48.048

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00711608503083405

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,31214600
                    3D
 Structure written by MMmdl.
 43 46  0  0  1  0            999 V2000
   -3.3409    1.7486   -0.2155 C   0  0  0  0  0  0
   -2.2006    0.9439   -0.1148 C   0  0  0  0  0  0
   -2.2671   -0.4765   -0.0463 C   0  0  0  0  0  0
   -3.5332   -1.0873   -0.0917 C   0  0  0  0  0  0
   -4.6716   -0.2899   -0.1946 C   0  0  0  0  0  0
   -4.5737    1.0973   -0.2537 C   0  0  0  0  0  0
   -0.9158   -0.9683    0.0575 C   0  0  0  0  0  0
   -0.0697    0.1494    0.0266 C   0  0  0  0  0  0
   -0.8672    1.2730   -0.0565 N   0  0  0  0  0  0
    1.3717    0.2166    0.1690 C   0  0  0  0  0  0
    1.9350    1.3525   -0.2910 N   0  0  0  0  0  0
    2.0150   -0.7110    0.6620 O   0  0  0  0  0  0
    3.3618    1.6793   -0.2523 C   0  0  0  0  0  0
    3.7544    2.7867   -1.2601 C   0  0  0  0  0  0
    5.2478    3.1656   -1.2156 C   0  0  0  0  0  0
    5.7236    3.4877    0.2099 C   0  0  0  0  0  0
    5.4283    2.3248    1.1707 C   0  0  0  0  0  0
    3.9392    1.9264    1.1675 C   0  0  0  0  0  0
   -3.2794    2.8257   -0.2625 H   0  0  0  0  0  0
   -3.6296   -2.1620   -0.0482 H   0  0  0  0  0  0
   -5.6456   -0.7557   -0.2284 H   0  0  0  0  0  0
   -5.4770    1.6847   -0.3315 H   0  0  0  0  0  0
   -0.4756    2.2035   -0.0638 H   0  0  0  0  0  0
    1.3267    2.0846   -0.6261 H   0  0  0  0  0  0
    3.8847    0.7917   -0.6182 H   0  0  0  0  0  0
    3.4908    2.4833   -2.2745 H   0  0  0  0  0  0
    3.1769    3.6859   -1.0387 H   0  0  0  0  0  0
    5.8410    2.3424   -1.6169 H   0  0  0  0  0  0
    5.4326    4.0180   -1.8705 H   0  0  0  0  0  0
    6.7928    3.7034    0.2054 H   0  0  0  0  0  0
    5.2302    4.3933    0.5667 H   0  0  0  0  0  0
    6.0328    1.4614    0.8885 H   0  0  0  0  0  0
    5.7371    2.5916    2.1821 H   0  0  0  0  0  0
    3.3760    2.7328    1.6400 H   0  0  0  0  0  0
    3.8084    1.0426    1.7932 H   0  0  0  0  0  0
   -1.9632   -2.9625    2.0175 F   0  0  0  0  0  0
   -1.0762   -3.2844    1.1033 C   0  0  0  0  0  0
   -0.5461   -2.3809    0.1629 C   0  0  0  0  0  0
    0.3759   -3.0056   -0.6745 C   0  0  0  0  0  0
    0.5985   -4.6842   -0.3112 S   0  0  0  0  0  0
   -0.5563   -4.5655    0.9726 C   0  0  0  0  0  0
    0.9335   -2.5542   -1.4819 H   0  0  0  0  0  0
   -0.7953   -5.4334    1.5688 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 41  2  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 39 42  1  0  0  0
 40 41  1  0  0  0
 41 43  1  0  0  0
M  END
> <s_m_entry_id>
8033

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34116.1536792785

> <r_psp_Prime_Solv_GB>
-5188.18635146121

> <r_psp_Prime_Coulomb>
-26467.7380843843

> <r_psp_Prime_vdW>
-4061.44780270594

> <r_psp_Prime_Covalent>
4420.50069136229

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2172.93102622667

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.09857187509

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.812399255934

> <r_psp_Prime_Bond_SGB>
49972.7901198869

> <r_psp_Prime_Angle_Covalent>
2224.97450003436

> <r_psp_Prime_Angle_SGB>
-21653.1942696774

> <r_psp_Prime_Torsion_Covalent>
1727.713792072

> <r_psp_Prime_NB14_LJ>
4236.52682762769

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25577.4864136615

> <r_psp_Prime_NB14_SGB>
-15629.3650546312

> <r_psp_Prime_NBShort_LJ>
-7882.75535028908

> <r_psp_Prime_NBShort_Lipo>
-2172.93102622667

> <r_psp_Prime_NBShort_Elec>
-53062.1090800347

> <r_psp_Prime_NBShort_SGB>
18026.4227159356

> <r_psp_Prime_NBLong_LJ>
-415.219280044548

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.88458198882

> <r_psp_Prime_NBLong_SGB>
-1162.89889642322

> <r_psp_Prime_Self_SGB>
-34741.9409665519

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
957

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKGMzRilbY0hdc1tjSF0zKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.996496

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,31214600-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1673

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.7711445548627

> <r_i_glide_ligand_efficiency>
-0.365464356452612

> <r_i_glide_ligand_efficiency_sa>
-1.05418162099616

> <r_i_glide_ligand_efficiency_ln>
-2.09933737357621

> <r_i_glide_gscore>
-8.7711445548627

> <r_i_glide_evdw>
-45.8591995239258

> <r_i_glide_ecoul>
-1.65288424491882

> <r_i_glide_energy>
-47.5120837688446

> <r_i_glide_einternal>
3.00841784477234

> <r_i_glide_emodel>
-68.3375786219274

> <i_i_glide_confnum>
23

> <i_i_glide_posenum>
195

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
31214600

> <s_rge_R1_s_m_title>
31214600

> <s_rge_R1_s_m_entry_id>
17371

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.715

> <s_rge_R1_s_m_smiles>
[*]c1c(F)csc1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
580

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
715

> <r_rge_R1_r_sd_MW>
102.13

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
28.24

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.3329

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Fc1ccsc1

> <i_rge_R1_i_sd_canvasUID>
656

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Fc1ccsc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
2f3d546583c753f874eb29cec4ec9e6e7f6191cb462f10c70adea6c3

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-43.4979466880395

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.31370073998551

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.81763815676823

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.000966791909490894

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.164683330755

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
27.5242718523168

> <r_psp_MMGBSA_dG_Bind_vdW>
-48.3605058343824

> <r_psp_Lig_Strain_Energy>
4.04398839791671

> <r_psp_Lig_Strain_Coulomb>
0.845934743712633

> <r_psp_Lig_Strain_Covalent>
2.81783902488121

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0139297120080482

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.0477767802407527

> <r_psp_Lig_Strain_vdW>
0.414061697555546

> <r_psp_Ligand_Energy>
22.595308143342

> <r_psp_Ligand_Coulomb>
-4.50856970134512

> <r_psp_Ligand_Covalent>
27.2765273841156

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.24171055843119

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.15884295093197

> <r_psp_Ligand_vdW>
10.2279039699346

> <r_psp_Complex_Energy>
-34116.1536792785

> <r_psp_Complex_Coulomb>
-26467.7380843843

> <r_psp_Complex_Covalent>
4420.50069136229

> <r_psp_Complex_Hbond>
-550.09857187509

> <r_psp_Complex_Lipo>
-2172.93102622667

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.18635146121

> <r_psp_Complex_vdW>
-4061.44780270594

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-47.5419350859083

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.15963548373838

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00096679190926352

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.1786130427581

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
27.572048632559

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.7745675319425

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.81241444533498

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.71862166800247

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.4110546331609

> <r_i_glide_lipo>
-4.26285765344119

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.61424883592287

> <r_i_glide_erotb>
0.646854547435477

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
605

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   342.430

> <r_qp_dipole>
     7.364

> <r_qp_SASA>
   621.471

> <r_qp_FOSA>
   237.616

> <r_qp_FISA>
    45.801

> <r_qp_PISA>
   250.156

> <r_qp_WPSA>
    87.898

> <r_qp_volume>
  1073.673

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0505101

> <r_qp_ACxDN^.5/SA>
   0.0056890

> <r_qp_glob>
   0.8159408

> <r_qp_QPpolrz>
    37.919

> <r_qp_QPlogPC16>
    10.874

> <r_qp_QPlogPoct>
    17.448

> <r_qp_QPlogPw>
     8.209

> <r_qp_QPlogPo/w>
     5.046

> <r_qp_QPlogS>
    -6.508

> <r_qp_CIQPlogS>
    -5.837

> <r_qp_QPlogHERG>
    -5.703

> <r_qp_QPPCaco>
  3643.887

> <r_qp_QPlogBB>
     0.200

> <r_qp_QPPMDCK>
  6065.126

> <r_qp_QPlogKp>
    -1.290

> <r_qp_IP(eV)>
     8.380

> <r_qp_EA(eV)>
     0.631

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.858

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
    32.598

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    47.581

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00544625435485255

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,31409013
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
   -3.3454    1.7022   -0.1741 C   0  0  0  0  0  0
   -2.2787    0.7994   -0.1040 C   0  0  0  0  0  0
   -0.9209    1.2197   -0.0325 C   0  0  0  0  0  0
   -0.6487    2.5991   -0.0347 C   0  0  0  0  0  0
   -1.7077    3.5023   -0.1050 C   0  0  0  0  0  0
   -3.0258    3.0599   -0.1729 C   0  0  0  0  0  0
   -0.0967    0.0392    0.0357 C   0  0  0  0  0  0
   -0.9669   -1.0572   -0.0173 C   0  0  0  0  0  0
   -2.2578   -0.5739   -0.0811 N   0  0  0  0  0  0
   -0.6528   -2.4692    0.0730 C   0  0  0  0  0  0
   -1.6375   -3.3009   -0.3253 N   0  0  0  0  0  0
    0.4446   -2.8592    0.4729 O   0  0  0  0  0  0
   -1.5792   -4.7642   -0.3154 C   0  0  0  0  0  0
   -1.5559   -5.4099    1.0961 C   0  0  0  0  0  0
   -1.5471   -6.9511    1.0712 C   0  0  0  0  0  0
   -2.6650   -7.5267    0.1873 C   0  0  0  0  0  0
   -2.5930   -6.9583   -1.2387 C   0  0  0  0  0  0
   -2.6226   -5.4170   -1.2546 C   0  0  0  0  0  0
   -4.3727    1.3728   -0.2257 H   0  0  0  0  0  0
    0.3673    2.9615    0.0202 H   0  0  0  0  0  0
   -1.5033    4.5632   -0.1057 H   0  0  0  0  0  0
   -3.8220    3.7881   -0.2250 H   0  0  0  0  0  0
   -3.0574   -1.1898   -0.1027 H   0  0  0  0  0  0
   -2.5271   -2.8996   -0.5823 H   0  0  0  0  0  0
   -0.6179   -5.0303   -0.7629 H   0  0  0  0  0  0
   -0.6918   -5.0604    1.6627 H   0  0  0  0  0  0
   -2.4428   -5.0883    1.6444 H   0  0  0  0  0  0
   -0.5812   -7.2997    0.7023 H   0  0  0  0  0  0
   -1.6396   -7.3383    2.0866 H   0  0  0  0  0  0
   -2.5937   -8.6146    0.1584 H   0  0  0  0  0  0
   -3.6365   -7.2953    0.6269 H   0  0  0  0  0  0
   -1.6777   -7.3063   -1.7202 H   0  0  0  0  0  0
   -3.4166   -7.3510   -1.8363 H   0  0  0  0  0  0
   -3.6205   -5.1010   -0.9462 H   0  0  0  0  0  0
   -2.4817   -5.0655   -2.2778 H   0  0  0  0  0  0
    3.7181   -1.7658    1.3280 C   0  0  0  0  0  0
    2.9015   -0.7326    2.0746 C   0  0  0  0  0  0
    3.0630   -0.4383    3.3430 N   0  0  0  0  0  0
    2.1573    0.5713    3.6563 N   0  0  0  0  0  0
    1.4964    0.8336    2.5584 C   0  0  0  0  0  0
    1.8988    0.0322    1.5159 N   0  0  0  0  0  0
    1.4225    0.0520    0.1355 C   0  0  0  0  0  0
    4.4795   -2.2246    1.9598 H   0  0  0  0  0  0
    4.2361   -1.3271    0.4752 H   0  0  0  0  0  0
    3.0955   -2.5749    0.9472 H   0  0  0  0  0  0
    0.7194    1.5714    2.4240 H   0  0  0  0  0  0
    1.8503   -0.8004   -0.3922 H   0  0  0  0  0  0
    1.8442    0.9369   -0.3425 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 41  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 40 41  1  0  0  0
 40 46  1  0  0  0
 41 42  1  0  0  0
 42 47  1  0  0  0
 42 48  1  0  0  0
M  END
> <s_m_entry_id>
7605

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34127.655983595

> <r_psp_Prime_Solv_GB>
-5198.75049326172

> <r_psp_Prime_Coulomb>
-26472.4802828189

> <r_psp_Prime_vdW>
-4059.28856860075

> <r_psp_Prime_Covalent>
4424.06977114529

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2174.61207397231

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.341802099139

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.46237898432

> <r_psp_Prime_Bond_SGB>
49970.5530694782

> <r_psp_Prime_Angle_Covalent>
2226.69625245352

> <r_psp_Prime_Angle_SGB>
-21652.6666926188

> <r_psp_Prime_Torsion_Covalent>
1729.91113970744

> <r_psp_Prime_NB14_LJ>
4237.11234176859

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25579.385127282

> <r_psp_Prime_NB14_SGB>
-15630.7198410087

> <r_psp_Prime_NBShort_LJ>
-7881.49049337823

> <r_psp_Prime_NBShort_Lipo>
-2174.61207397231

> <r_psp_Prime_NBShort_Elec>
-53072.5250419478

> <r_psp_Prime_NBShort_SGB>
18028.4341285675

> <r_psp_Prime_NBLong_LJ>
-414.910416991111

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1020.65963184697

> <r_psp_Prime_NBLong_SGB>
-1172.76097250712

> <r_psp_Prime_Self_SGB>
-34741.5901851728

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
529

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11jMW5uW2NIXW4xW0NIMl1jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0002

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0002

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.227981

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,31409013-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1053

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.11532058908682

> <r_i_glide_ligand_efficiency>
-0.324612823563473

> <r_i_glide_ligand_efficiency_sa>
-0.949173653132534

> <r_i_glide_ligand_efficiency_ln>
-1.92357417614688

> <r_i_glide_gscore>
-8.11532058908682

> <r_i_glide_evdw>
-39.6477508544922

> <r_i_glide_ecoul>
-0.942222595214844

> <r_i_glide_energy>
-40.589973449707

> <r_i_glide_einternal>
3.12492108345032

> <r_i_glide_emodel>
-56.48411990547

> <i_i_glide_confnum>
20

> <i_i_glide_posenum>
372

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
31409013

> <s_rge_R1_s_m_title>
31409013

> <s_rge_R1_s_m_entry_id>
16809

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.449

> <s_rge_R1_s_m_smiles>
[*]Cn1cnnc1C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
341

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
449

> <r_rge_R1_r_sd_MW>
97.1185

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
30.71

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.3394

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1nncn1C

> <i_rge_R1_i_sd_canvasUID>
393

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1nncn1C

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
674cc684bc033126e484678be56bc3d7616c42cb2e21f875c70451be

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-44.4951868713251

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.32156955934988

> <r_psp_MMGBSA_dG_Bind_Covalent>
7.3373266681765

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.244197015958093

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.6907965615924

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
20.039508114136

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.6154585166482

> <r_psp_Lig_Strain_Energy>
10.5206735817179

> <r_psp_Lig_Strain_Coulomb>
-0.551870928986546

> <r_psp_Lig_Strain_Covalent>
7.33752753628754

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0586419202388266

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.900370269461447

> <r_psp_Lig_Strain_vdW>
2.89328862519428

> <r_psp_Ligand_Energy>
12.0902440100784

> <r_psp_Ligand_Coulomb>
-10.2428993165089

> <r_psp_Ligand_Covalent>
26.3259186557002

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.39664507324042

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.238221013262

> <r_psp_Ligand_vdW>
9.64209075738964

> <r_psp_Complex_Energy>
-34127.655983595

> <r_psp_Complex_Coulomb>
-26472.4802828189

> <r_psp_Complex_Covalent>
4424.06977114529

> <r_psp_Complex_Hbond>
-550.341802099139

> <r_psp_Complex_Lipo>
-2174.61207397231

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5198.75049326172

> <r_psp_Complex_vdW>
-4059.28856860075

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-55.0158604529934

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-2.76969863040358

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.244197015957866

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.6321546413487

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
19.139137844677

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.5087471418469

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.77980747485301

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.66971121227951

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.5466927016548

> <r_i_glide_lipo>
-3.74706062489142

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-3.07452227035619

> <r_i_glide_erotb>
0.829983238167626

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1713

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   337.424

> <r_qp_dipole>
    13.099

> <r_qp_SASA>
   635.673

> <r_qp_FOSA>
   335.644

> <r_qp_FISA>
   101.286

> <r_qp_PISA>
   198.743

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1121.156

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.1530511

> <r_qp_ACxDN^.5/SA>
   0.0100114

> <r_qp_glob>
   0.8210610

> <r_qp_QPpolrz>
    38.044

> <r_qp_QPlogPC16>
    11.188

> <r_qp_QPlogPoct>
    19.698

> <r_qp_QPlogPw>
     9.769

> <r_qp_QPlogPo/w>
     3.794

> <r_qp_QPlogS>
    -5.453

> <r_qp_CIQPlogS>
    -5.012

> <r_qp_QPlogHERG>
    -5.375

> <r_qp_QPPCaco>
  1084.929

> <r_qp_QPlogBB>
    -0.679

> <r_qp_QPPMDCK>
   540.275

> <r_qp_QPlogKp>
    -2.302

> <r_qp_IP(eV)>
     8.952

> <r_qp_EA(eV)>
     0.939

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.564

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    82.185

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0059262525771191

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,31411515
                    3D
 Structure written by MMmdl.
 51 54  0  0  1  0            999 V2000
   -3.3361   -1.4315    0.2266 C   0  0  0  0  0  0
   -2.1828   -0.6404    0.1868 C   0  0  0  0  0  0
   -0.8796   -1.1896    0.0202 C   0  0  0  0  0  0
   -0.7578   -2.5849   -0.1083 C   0  0  0  0  0  0
   -1.9040   -3.3767   -0.0721 C   0  0  0  0  0  0
   -3.1639   -2.8088    0.0920 C   0  0  0  0  0  0
    0.0608   -0.0948    0.0376 C   0  0  0  0  0  0
   -0.6970    1.0809    0.1644 C   0  0  0  0  0  0
   -2.0195    0.7200    0.2927 N   0  0  0  0  0  0
   -0.2878    2.4656    0.2839 C   0  0  0  0  0  0
    0.9473    2.7308   -0.1810 N   0  0  0  0  0  0
   -1.0435    3.3229    0.7468 O   0  0  0  0  0  0
    1.6096    4.0355   -0.1792 C   0  0  0  0  0  0
    1.9858    4.5762    1.2261 C   0  0  0  0  0  0
    2.7338    5.9235    1.1912 C   0  0  0  0  0  0
    3.9357    5.9012    0.2332 C   0  0  0  0  0  0
    3.5132    5.4702   -1.1803 C   0  0  0  0  0  0
    2.7863    4.1110   -1.1820 C   0  0  0  0  0  0
   -4.3194   -1.0038    0.3556 H   0  0  0  0  0  0
    0.2099   -3.0452   -0.2334 H   0  0  0  0  0  0
   -1.8136   -4.4485   -0.1710 H   0  0  0  0  0  0
   -4.0311   -3.4524    0.1171 H   0  0  0  0  0  0
   -2.7453    1.4085    0.4320 H   0  0  0  0  0  0
    1.5205    1.9475   -0.4600 H   0  0  0  0  0  0
    0.8788    4.7460   -0.5739 H   0  0  0  0  0  0
    1.0945    4.6823    1.8458 H   0  0  0  0  0  0
    2.6293    3.8475    1.7218 H   0  0  0  0  0  0
    2.0429    6.7106    0.8848 H   0  0  0  0  0  0
    3.0658    6.1882    2.1959 H   0  0  0  0  0  0
    4.4008    6.8872    0.1976 H   0  0  0  0  0  0
    4.6962    5.2173    0.6136 H   0  0  0  0  0  0
    2.8580    6.2302   -1.6091 H   0  0  0  0  0  0
    4.3877    5.4234   -1.8305 H   0  0  0  0  0  0
    3.5168    3.3415   -0.9261 H   0  0  0  0  0  0
    2.4365    3.8904   -2.1916 H   0  0  0  0  0  0
    3.4265   -2.8406   -0.4775 C   0  0  0  0  0  0
    3.2417   -1.3211   -0.2963 C   0  0  0  0  0  0
    4.5939   -0.5787   -0.2993 C   0  0  0  0  0  0
    2.3196   -0.9277    0.8506 C   0  0  0  0  0  0
    1.4340   -0.1978   -0.0588 N   0  0  0  0  0  0
    2.1898   -0.7015   -1.2070 C   0  0  0  0  0  0
    4.0306   -3.2624    0.3266 H   0  0  0  0  0  0
    3.9266   -3.0657   -1.4198 H   0  0  0  0  0  0
    2.4743   -3.3708   -0.4811 H   0  0  0  0  0  0
    4.4641    0.4977   -0.1759 H   0  0  0  0  0  0
    5.1289   -0.7378   -1.2361 H   0  0  0  0  0  0
    5.2352   -0.9252    0.5119 H   0  0  0  0  0  0
    1.8154   -1.7589    1.3470 H   0  0  0  0  0  0
    2.7648   -0.2729    1.6010 H   0  0  0  0  0  0
    2.5477    0.1061   -1.8470 H   0  0  0  0  0  0
    1.6155   -1.4119   -1.8043 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 38 45  1  0  0  0
 38 46  1  0  0  0
 38 47  1  0  0  0
 39 40  1  0  0  0
 39 48  1  0  0  0
 39 49  1  0  0  0
 40 41  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
M  END
> <s_m_entry_id>
7953

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34128.8579093023

> <r_psp_Prime_Solv_GB>
-5191.28791688884

> <r_psp_Prime_Coulomb>
-26479.3725247789

> <r_psp_Prime_vdW>
-4055.54174619116

> <r_psp_Prime_Covalent>
4421.88153223285

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.13418989398

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.150529794723

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.184476257019

> <r_psp_Prime_Bond_SGB>
49966.1994777963

> <r_psp_Prime_Angle_Covalent>
2226.8800105134

> <r_psp_Prime_Angle_SGB>
-21653.093726294

> <r_psp_Prime_Torsion_Covalent>
1726.81704546243

> <r_psp_Prime_NB14_LJ>
4240.11488749631

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25540.9212052787

> <r_psp_Prime_NB14_SGB>
-15616.5264064542

> <r_psp_Prime_NBShort_LJ>
-7880.53912244229

> <r_psp_Prime_NBShort_Lipo>
-2178.13418989398

> <r_psp_Prime_NBShort_Elec>
-53036.3247448627

> <r_psp_Prime_NBShort_SGB>
18017.1408418654

> <r_psp_Prime_NBLong_LJ>
-415.117511245179

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.03101480508

> <r_psp_Prime_NBLong_SGB>
-1167.63530305352

> <r_psp_Prime_Self_SGB>
-34737.3728007487

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
877

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oW0NIMl0zKVtDSDJdQzMoW0NIM10pW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0162

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0162

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
25.714646

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,31411515-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1699

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-7.64300682712368

> <r_i_glide_ligand_efficiency>
-0.31845861779682

> <r_i_glide_ligand_efficiency_sa>
-0.918593608383196

> <r_i_glide_ligand_efficiency_ln>
-1.82932224846112

> <r_i_glide_gscore>
-7.64300682712368

> <r_i_glide_evdw>
-24.9291515350342

> <r_i_glide_ecoul>
0.971175491809845

> <r_i_glide_energy>
-23.9579760432243

> <r_i_glide_einternal>
1.67450511455536

> <r_i_glide_emodel>
-42.2323348218994

> <i_i_glide_confnum>
54

> <i_i_glide_posenum>
362

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
31411515

> <s_rge_R1_s_m_title>
31411515

> <s_rge_R1_s_m_entry_id>
17404

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.737

> <s_rge_R1_s_m_smiles>
[*]N(C1)CC1(C)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
597

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
737

> <r_rge_R1_r_sd_MW>
85.1475

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
12.03

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.517

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC1(C)CNC1

> <i_rge_R1_i_sd_canvasUID>
678

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC1(C)CNC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
4acf9ace0c8fa84ac25aff257031b7f82017c1e1b0881958e0ff855f

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-32.093044485875

> <r_psp_MMGBSA_dG_Bind_Coulomb>
2.29266601107156

> <r_psp_MMGBSA_dG_Bind_Covalent>
13.4861357998434

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0529247115418912

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.6860791008212

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
20.1104667526715

> <r_psp_MMGBSA_dG_Bind_vdW>
-43.2433092369979

> <r_psp_Lig_Strain_Energy>
19.6714005541863

> <r_psp_Lig_Strain_Coulomb>
0.329071668903552

> <r_psp_Lig_Strain_Covalent>
13.4863366679554

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.691305243683033

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.939395024961016

> <r_psp_Lig_Strain_vdW>
4.2252919486833

> <r_psp_Ligand_Energy>
-1.51382408267176

> <r_psp_Ligand_Coulomb>
-22.7493768470007

> <r_psp_Ligand_Covalent>
17.9888706115987

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.92347845567821

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-4.84660327892105

> <r_psp_Ligand_vdW>
11.0167638873296

> <r_psp_Complex_Energy>
-34128.8579093023

> <r_psp_Complex_Coulomb>
-26479.3725247789

> <r_psp_Complex_Covalent>
4421.88153223285

> <r_psp_Complex_Hbond>
-550.150529794723

> <r_psp_Complex_Lipo>
-2178.13418989398

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5191.28791688884

> <r_psp_Complex_vdW>
-4055.54174619116

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-51.7644450400112

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
1.96359434212718

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0529247115416638

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.3773843444992

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
19.1710717277119

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-47.4686011856857

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.33721018691146

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.00581528036719

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-7.68133819932194

> <r_i_glide_lipo>
-5.04131655298096

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.20868898607692

> <r_i_glide_erotb>
0.707779964914431

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2177

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   325.453

> <r_qp_dipole>
     4.112

> <r_qp_SASA>
   606.899

> <r_qp_FOSA>
   391.473

> <r_qp_FISA>
    63.001

> <r_qp_PISA>
   152.425

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1113.122

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0151938

> <r_qp_ACxDN^.5/SA>
   0.0058256

> <r_qp_glob>
   0.8558757

> <r_qp_QPpolrz>
    38.565

> <r_qp_QPlogPC16>
    10.559

> <r_qp_QPlogPoct>
    16.838

> <r_qp_QPlogPw>
     7.596

> <r_qp_QPlogPo/w>
     4.741

> <r_qp_QPlogS>
    -5.862

> <r_qp_CIQPlogS>
    -4.995

> <r_qp_QPlogHERG>
    -4.591

> <r_qp_QPPCaco>
  2503.003

> <r_qp_QPlogBB>
    -0.130

> <r_qp_QPPMDCK>
  1333.643

> <r_qp_QPlogKp>
    -1.952

> <r_qp_IP(eV)>
     8.401

> <r_qp_EA(eV)>
     0.468

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.979

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    52.007

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00499331616268915

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,31416273
                    3D
 Structure written by MMmdl.
 55 57  0  0  1  0            999 V2000
    3.2750    3.7054    3.1271 C   0  0  0  0  0  0
    2.8695    2.4319    2.7125 C   0  0  0  0  0  0
    2.3798    2.1696    1.4029 C   0  0  0  0  0  0
    2.3109    3.2391    0.4920 C   0  0  0  0  0  0
    2.7146    4.5093    0.8992 C   0  0  0  0  0  0
    3.1849    4.7339    2.1897 C   0  0  0  0  0  0
    2.0501    0.7669    1.3259 C   0  0  0  0  0  0
    2.3644    0.2157    2.5787 C   0  0  0  0  0  0
    2.8440    1.2324    3.3798 N   0  0  0  0  0  0
    2.2546   -1.1635    3.0258 C   0  0  0  0  0  0
    2.5812   -1.3802    4.3171 N   0  0  0  0  0  0
    1.9006   -2.0629    2.2625 O   0  0  0  0  0  0
    2.5480   -2.6738    5.0032 C   0  0  0  0  0  0
    3.4278   -2.7060    6.2765 C   0  0  0  0  0  0
    3.3910   -4.0561    7.0191 C   0  0  0  0  0  0
    1.9548   -4.5263    7.2999 C   0  0  0  0  0  0
    1.1264   -4.5902    6.0065 C   0  0  0  0  0  0
    1.1272   -3.2509    5.2436 C   0  0  0  0  0  0
    3.6445    3.8929    4.1248 H   0  0  0  0  0  0
    1.9501    3.0865   -0.5142 H   0  0  0  0  0  0
    2.6630    5.3333    0.2024 H   0  0  0  0  0  0
    3.4902    5.7312    2.4714 H   0  0  0  0  0  0
    3.1365    1.0679    4.3321 H   0  0  0  0  0  0
    2.7753   -0.5813    4.9022 H   0  0  0  0  0  0
    3.0339   -3.3845    4.3294 H   0  0  0  0  0  0
    4.4615   -2.4613    6.0270 H   0  0  0  0  0  0
    3.0792   -1.9359    6.9668 H   0  0  0  0  0  0
    3.9078   -4.8099    6.4229 H   0  0  0  0  0  0
    3.9459   -3.9795    7.9550 H   0  0  0  0  0  0
    1.9720   -5.5058    7.7794 H   0  0  0  0  0  0
    1.4781   -3.8473    8.0085 H   0  0  0  0  0  0
    1.5275   -5.3725    5.3601 H   0  0  0  0  0  0
    0.1018   -4.8846    6.2366 H   0  0  0  0  0  0
    0.5490   -2.5315    5.8256 H   0  0  0  0  0  0
    0.6018   -3.3826    4.2968 H   0  0  0  0  0  0
   -0.0986   -2.2842   -1.2135 N   0  3  0  0  0  0
   -0.5640   -0.8162   -1.2341 C   0  0  0  0  0  0
   -0.0758    0.0212   -0.0061 C   0  0  2  0  0  0
    1.4853    0.0787    0.0835 C   0  0  0  0  0  0
   -0.6004   -0.6007    1.1599 O   0  0  0  0  0  0
   -0.6884    1.4534   -0.0602 C   0  0  0  0  0  0
   -2.2262    1.5556   -0.1208 C   0  0  0  0  0  0
   -0.4457   -2.7746   -2.0254 H   0  0  0  0  0  0
   -0.1802   -0.4294   -2.1787 H   0  0  0  0  0  0
   -1.6490   -0.8993   -1.3009 H   0  0  0  0  0  0
    1.8683    0.5720   -0.8111 H   0  0  0  0  0  0
    1.9022   -0.9249    0.0186 H   0  0  0  0  0  0
   -0.3063   -0.1036    1.9270 H   0  0  0  0  0  0
   -0.3642    2.0217    0.8122 H   0  0  0  0  0  0
   -0.2751    1.9856   -0.9182 H   0  0  0  0  0  0
   -2.5410    2.5989   -0.0810 H   0  0  0  0  0  0
   -2.6994    1.0425    0.7167 H   0  0  0  0  0  0
   -2.6269    1.1381   -1.0440 H   0  0  0  0  0  0
   -0.4454   -2.7402   -0.3814 H   0  0  0  0  0  0
    0.9103   -2.3285   -1.2082 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 54  1  0  0  0
 36 55  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 48  1  0  0  0
 41 42  1  0  0  0
 41 49  1  0  0  0
 41 50  1  0  0  0
 42 51  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
M  CHG  1  36   1
M  END
> <s_m_entry_id>
7236

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34109.4034079065

> <r_psp_Prime_Solv_GB>
-5274.93608073565

> <r_psp_Prime_Coulomb>
-26409.7376527376

> <r_psp_Prime_vdW>
-4027.483078053

> <r_psp_Prime_Covalent>
4427.38293214864

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.00446879352

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.372525747816

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
469.216749256219

> <r_psp_Prime_Bond_SGB>
49969.4295257572

> <r_psp_Prime_Angle_Covalent>
2231.4209321668

> <r_psp_Prime_Angle_SGB>
-21653.390941318

> <r_psp_Prime_Torsion_Covalent>
1726.74525072561

> <r_psp_Prime_NB14_LJ>
4245.78860183623

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25595.8482632433

> <r_psp_Prime_NB14_SGB>
-15624.4085154837

> <r_psp_Prime_NBShort_LJ>
-7858.44338110124

> <r_psp_Prime_NBShort_Lipo>
-2178.00446879352

> <r_psp_Prime_NBShort_Elec>
-53080.7381690504

> <r_psp_Prime_NBShort_SGB>
17998.6720964668

> <r_psp_Prime_NBLong_LJ>
-414.828298787986

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1075.15225306957

> <r_psp_Prime_NBLong_SGB>
-1225.8199619496

> <r_psp_Prime_Self_SGB>
-34739.4182842083

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
160

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NAXShbT0hdKShbQ0gyXVtOSDJdKVtDSDJdW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0098

> <r_epik_Ionization_Penalty_Charging>
  0.0098

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.00980744698439451

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
36.077577

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,31416273-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2067

> <i_i_glide_rotatable_bonds>
8

> <r_i_docking_score>
-6.8016125385103

> <r_i_glide_ligand_efficiency>
-0.272064501540412

> <r_i_glide_ligand_efficiency_sa>
-0.795521427588645

> <r_i_glide_ligand_efficiency_ln>
-1.61218599950682

> <r_i_glide_gscore>
-6.8016125385103

> <r_i_glide_evdw>
-27.0362071990967

> <r_i_glide_ecoul>
-3.17811846733093

> <r_i_glide_energy>
-30.2143256664276

> <r_i_glide_einternal>
2.68868446350098

> <r_i_glide_emodel>
-37.426918529601

> <i_i_glide_confnum>
86

> <i_i_glide_posenum>
250

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
31416273

> <s_rge_R1_s_m_title>
31416273

> <s_rge_R1_s_m_entry_id>
17690

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.871

> <s_rge_R1_s_m_smiles>
[*]CC(O)(CC)CN

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
716

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
871

> <r_rge_R1_r_sd_MW>
103.1628

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
46.25

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.0808

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NCC(C)(O)CC

> <i_rge_R1_i_sd_canvasUID>
812

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NCC(C)(O)CC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
7667ff8778aa90f53250cb79d100f4460e38c3322a551bf4bd5163aa

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-21.3875072535157

> <r_psp_MMGBSA_dG_Bind_Coulomb>
64.057599390133

> <r_psp_MMGBSA_dG_Bind_Covalent>
10.8056259182231

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.274920664634919

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.7300844742099

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-50.2670972022279

> <r_psp_MMGBSA_dG_Bind_vdW>
-19.9786302207058

> <r_psp_Lig_Strain_Energy>
16.6050520708679

> <r_psp_Lig_Strain_Coulomb>
-0.322528999751427

> <r_psp_Lig_Strain_Covalent>
10.8058267863354

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.146191074905579

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.535104314145784

> <r_psp_Lig_Strain_vdW>
6.80304967333528

> <r_psp_Ligand_Energy>
7.23514008085405

> <r_psp_Ligand_Coulomb>
-14.8794381846896

> <r_psp_Ligand_Covalent>
26.1707804090036

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.74975198182684

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-18.1172031708322

> <r_psp_Ligand_vdW>
15.8107530091992

> <r_psp_Complex_Energy>
-34109.4034079065

> <r_psp_Complex_Coulomb>
-26409.7376527376

> <r_psp_Complex_Covalent>
4427.38293214864

> <r_psp_Complex_Hbond>
-550.372525747816

> <r_psp_Complex_Lipo>
-2178.00446879352

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5274.93608073565

> <r_psp_Complex_vdW>
-4027.483078053

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-37.9925593243315

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
64.3801283898465

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.274920664634692

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.5838933992991

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-49.7319928880797

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-26.7816798940457

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-0.855500290140626

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.28325043521094

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-5.06948015095557

> <r_i_glide_lipo>
-3.86689599452694

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.90628012084418

> <r_i_glide_erotb>
0.800091706915293

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2411

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
8

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   343.468

> <r_qp_dipole>
     8.848

> <r_qp_SASA>
   654.271

> <r_qp_FOSA>
   383.386

> <r_qp_FISA>
   108.432

> <r_qp_PISA>
   162.453

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1166.939

> <r_qp_donorHB>
     5.000

> <r_qp_accptHB>
     4.250

> <r_qp_dip^2/V>
   0.0670945

> <r_qp_ACxDN^.5/SA>
   0.0145250

> <r_qp_glob>
   0.8192934

> <r_qp_QPpolrz>
    36.962

> <r_qp_QPlogPC16>
    12.101

> <r_qp_QPlogPoct>
    22.217

> <r_qp_QPlogPw>
    12.881

> <r_qp_QPlogPo/w>
     2.896

> <r_qp_QPlogS>
    -3.312

> <r_qp_CIQPlogS>
    -3.506

> <r_qp_QPlogHERG>
    -5.957

> <r_qp_QPPCaco>
   231.496

> <r_qp_QPlogBB>
    -0.597

> <r_qp_QPPMDCK>
   112.558

> <r_qp_QPlogKp>
    -4.240

> <r_qp_IP(eV)>
     8.608

> <r_qp_EA(eV)>
     0.642

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.235

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    86.223

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    90.137

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00962473789274828

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,31416273
                    3D
 Structure written by MMmdl.
 54 56  0  0  1  0            999 V2000
   -5.6089    0.5512    0.2773 C   0  0  0  0  0  0
   -4.3791    1.2175    0.2380 C   0  0  0  0  0  0
   -3.1283    0.5320    0.2006 C   0  0  0  0  0  0
   -3.1518   -0.8774    0.2094 C   0  0  0  0  0  0
   -4.3748   -1.5438    0.2501 C   0  0  0  0  0  0
   -5.5750   -0.8420    0.2819 C   0  0  0  0  0  0
   -2.0946    1.5466    0.1584 C   0  0  0  0  0  0
   -2.7333    2.7911    0.1911 C   0  0  0  0  0  0
   -4.0929    2.5617    0.2250 N   0  0  0  0  0  0
   -2.1428    4.1182    0.1501 C   0  0  0  0  0  0
   -3.0039    5.1392    0.3411 N   0  0  0  0  0  0
   -0.9341    4.2769   -0.0314 O   0  0  0  0  0  0
   -2.6600    6.5629    0.3314 C   0  0  0  0  0  0
   -2.2473    7.1278   -1.0546 C   0  0  0  0  0  0
   -1.9426    8.6388   -1.0421 C   0  0  0  0  0  0
   -3.0690    9.4571   -0.3907 C   0  0  0  0  0  0
   -3.3781    8.9487    1.0264 C   0  0  0  0  0  0
   -3.7127    7.4441    1.0468 C   0  0  0  0  0  0
   -6.5481    1.0840    0.3029 H   0  0  0  0  0  0
   -2.2428   -1.4568    0.1865 H   0  0  0  0  0  0
   -4.3917   -2.6239    0.2565 H   0  0  0  0  0  0
   -6.5044   -1.3916    0.3113 H   0  0  0  0  0  0
   -4.7605    3.3187    0.2386 H   0  0  0  0  0  0
   -3.9878    4.9270    0.4112 H   0  0  0  0  0  0
   -1.7668    6.6613    0.9541 H   0  0  0  0  0  0
   -1.3777    6.5952   -1.4416 H   0  0  0  0  0  0
   -3.0613    6.9559   -1.7604 H   0  0  0  0  0  0
   -1.0109    8.8135   -0.5016 H   0  0  0  0  0  0
   -1.7710    8.9893   -2.0605 H   0  0  0  0  0  0
   -2.7898   10.5108   -0.3546 H   0  0  0  0  0  0
   -3.9683    9.3996   -1.0060 H   0  0  0  0  0  0
   -2.5194    9.1364    1.6730 H   0  0  0  0  0  0
   -4.2057    9.5177    1.4515 H   0  0  0  0  0  0
   -4.6777    7.3112    0.5546 H   0  0  0  0  0  0
   -3.8376    7.1178    2.0805 H   0  0  0  0  0  0
   -0.7397    1.3051    0.1015 N   0  0  0  0  0  0
   -0.0401    0.0313    0.0091 C   0  0  0  0  0  0
    1.5000    0.1447   -0.1583 C   0  0  1  0  0  0
    2.1378    0.8517    1.0597 C   0  0  0  0  0  0
    2.0114   -1.1701   -0.2728 O   0  0  0  0  0  0
    1.8938    0.9717   -1.4182 C   0  0  0  0  0  0
    1.3450    0.4467   -2.7585 C   0  0  0  0  0  0
   -0.0998    2.0871    0.1156 H   0  0  0  0  0  0
   -0.2558   -0.5673    0.8954 H   0  0  0  0  0  0
   -0.4498   -0.5482   -0.8188 H   0  0  0  0  0  0
    1.7892    1.8800    1.1663 H   0  0  0  0  0  0
    3.2255    0.8833    0.9810 H   0  0  0  0  0  0
    1.8999    0.3301    1.9878 H   0  0  0  0  0  0
    1.6268   -1.5776   -1.0522 H   0  0  0  0  0  0
    1.5739    2.0085   -1.2997 H   0  0  0  0  0  0
    2.9818    1.0144   -1.4955 H   0  0  0  0  0  0
    1.7097    1.0538   -3.5875 H   0  0  0  0  0  0
    0.2558    0.4813   -2.7881 H   0  0  0  0  0  0
    1.6555   -0.5813   -2.9451 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
 42 54  1  0  0  0
M  END
> <s_m_entry_id>
7710

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34108.0712118211

> <r_psp_Prime_Solv_GB>
-5186.49005132034

> <r_psp_Prime_Coulomb>
-26486.0750981589

> <r_psp_Prime_vdW>
-4041.61109821293

> <r_psp_Prime_Covalent>
4428.9889550417

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.509917222

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.12146796102

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.419587923983

> <r_psp_Prime_Bond_SGB>
49973.8633838301

> <r_psp_Prime_Angle_Covalent>
2224.96651600944

> <r_psp_Prime_Angle_SGB>
-21653.6991517499

> <r_psp_Prime_Torsion_Covalent>
1736.60285110827

> <r_psp_Prime_NB14_LJ>
4243.92751339182

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25582.3102166095

> <r_psp_Prime_NB14_SGB>
-15621.0458330722

> <r_psp_Prime_NBShort_LJ>
-7870.81346060891

> <r_psp_Prime_NBShort_Lipo>
-2176.509917222

> <r_psp_Prime_NBShort_Elec>
-53086.2978198241

> <r_psp_Prime_NBShort_SGB>
18018.9751949971

> <r_psp_Prime_NBLong_LJ>
-414.725150995834

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.91250505566

> <r_psp_Prime_NBLong_SGB>
-1161.57707783434

> <r_psp_Prime_Self_SGB>
-34743.0065674911

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
634

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtOSF1bQ0gyXVtDQEBdKFtDSDNdKShbT0hdKVtDSDJdW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
41.910984

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,31416273-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2065

> <i_i_glide_rotatable_bonds>
8

> <r_i_docking_score>
-6.55088766126567

> <r_i_glide_ligand_efficiency>
-0.262035506450627

> <r_i_glide_ligand_efficiency_sa>
-0.766196468081127

> <r_i_glide_ligand_efficiency_ln>
-1.55275668998158

> <r_i_glide_gscore>
-6.55088766126567

> <r_i_glide_evdw>
-28.4123191833496

> <r_i_glide_ecoul>
-1.34890413284302

> <r_i_glide_energy>
-29.7612233161926

> <r_i_glide_einternal>
8.30086135864258

> <r_i_glide_emodel>
-33.5013146144169

> <i_i_glide_confnum>
92

> <i_i_glide_posenum>
138

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
31416273

> <s_rge_R1_s_m_title>
31416273

> <s_rge_R1_s_m_entry_id>
17689

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.871

> <s_rge_R1_s_m_smiles>
[*]NCC(C)(O)CC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
716

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
871

> <r_rge_R1_r_sd_MW>
103.1628

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
46.25

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.0808

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NCC(C)(O)CC

> <i_rge_R1_i_sd_canvasUID>
812

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NCC(C)(O)CC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
2f5b3484373e144c77371bff249e40aed4338cead8a058d1a4c9dadb

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-30.7973648315601

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.67929409793578

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.41255397608165

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0238628778391785

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.1382498015068

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
27.6922732149105

> <r_psp_MMGBSA_dG_Bind_vdW>
-34.0607852451813

> <r_psp_Lig_Strain_Energy>
10.0325338446236

> <r_psp_Lig_Strain_Coulomb>
-1.00461765078021

> <r_psp_Lig_Strain_Covalent>
6.41275484419671

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0455969578926803

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.338331897208576

> <r_psp_Lig_Strain_vdW>
4.91713159052301

> <r_psp_Ligand_Energy>
17.9771937443093

> <r_psp_Ligand_Coulomb>
-20.479990117976

> <r_psp_Ligand_Covalent>
32.1698752442099

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.84703508301347

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-7.6305441726567

> <r_psp_Ligand_vdW>
15.7648878737456

> <r_psp_Complex_Energy>
-34108.0712118211

> <r_psp_Complex_Coulomb>
-26486.0750981589

> <r_psp_Complex_Covalent>
4428.9889550417

> <r_psp_Complex_Hbond>
-550.12146796102

> <r_psp_Complex_Lipo>
-2176.509917222

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5186.49005132034

> <r_psp_Complex_vdW>
-4041.61109821293

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-40.8298986761365

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.67467644719363

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.00020086811400688

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0238628778389511

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.1838467593943

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.0306051121215

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-38.977916835709

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.2318945932624

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.84784188989361

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-7.29989838762847

> <r_i_glide_lipo>
-4.0276046857599

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.86544764211964

> <r_i_glide_erotb>
0.9651162457078

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2433

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   343.468

> <r_qp_dipole>
     5.258

> <r_qp_SASA>
   676.801

> <r_qp_FOSA>
   422.230

> <r_qp_FISA>
    83.950

> <r_qp_PISA>
   170.620

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1192.439

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0231816

> <r_qp_ACxDN^.5/SA>
   0.0083173

> <r_qp_glob>
   0.8035168

> <r_qp_QPpolrz>
    38.702

> <r_qp_QPlogPC16>
    11.787

> <r_qp_QPlogPoct>
    18.644

> <r_qp_QPlogPw>
     9.131

> <r_qp_QPlogPo/w>
     4.053

> <r_qp_QPlogS>
    -4.608

> <r_qp_CIQPlogS>
    -4.106

> <r_qp_QPlogHERG>
    -6.251

> <r_qp_QPPCaco>
   395.092

> <r_qp_QPlogBB>
    -0.327

> <r_qp_QPPMDCK>
   200.590

> <r_qp_QPlogKp>
    -3.856

> <r_qp_IP(eV)>
     7.384

> <r_qp_EA(eV)>
     0.217

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.719

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    79.485

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00117846734604015

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,31416273
                    3D
 Structure written by MMmdl.
 55 57  0  0  1  0            999 V2000
    3.2292    3.7093   -3.1550 C   0  0  0  0  0  0
    2.8491    2.4337   -2.7235 C   0  0  0  0  0  0
    2.3607    2.1799   -1.4118 C   0  0  0  0  0  0
    2.2663    3.2605   -0.5167 C   0  0  0  0  0  0
    2.6447    4.5329   -0.9405 C   0  0  0  0  0  0
    3.1146    4.7490   -2.2326 C   0  0  0  0  0  0
    2.0616    0.7718   -1.3150 C   0  0  0  0  0  0
    2.3877    0.2097   -2.5596 C   0  0  0  0  0  0
    2.8517    1.2240   -3.3728 N   0  0  0  0  0  0
    2.3174   -1.1786   -2.9847 C   0  0  0  0  0  0
    2.5829   -1.3961   -4.2899 N   0  0  0  0  0  0
    2.0227   -2.0801   -2.1987 O   0  0  0  0  0  0
    2.6041   -2.7002   -4.9565 C   0  0  0  0  0  0
    2.4540   -2.5946   -6.4938 C   0  0  0  0  0  0
    2.5014   -3.9554   -7.2165 C   0  0  0  0  0  0
    3.7313   -4.7849   -6.8140 C   0  0  0  0  0  0
    3.8001   -4.9736   -5.2901 C   0  0  0  0  0  0
    3.7711   -3.6319   -4.5320 C   0  0  0  0  0  0
    3.5983    3.8903   -4.1539 H   0  0  0  0  0  0
    1.9053    3.1148    0.4905 H   0  0  0  0  0  0
    2.5730    5.3653   -0.2556 H   0  0  0  0  0  0
    3.3998    5.7485   -2.5274 H   0  0  0  0  0  0
    3.1526    1.0512   -4.3209 H   0  0  0  0  0  0
    2.8858   -0.6152   -4.8526 H   0  0  0  0  0  0
    1.6960   -3.2187   -4.6371 H   0  0  0  0  0  0
    1.5232   -2.0850   -6.7481 H   0  0  0  0  0  0
    3.2673   -1.9818   -6.8862 H   0  0  0  0  0  0
    1.5950   -4.5181   -6.9870 H   0  0  0  0  0  0
    2.4952   -3.8018   -8.2962 H   0  0  0  0  0  0
    3.7029   -5.7569   -7.3082 H   0  0  0  0  0  0
    4.6388   -4.2904   -7.1641 H   0  0  0  0  0  0
    2.9603   -5.5892   -4.9645 H   0  0  0  0  0  0
    4.7010   -5.5287   -5.0255 H   0  0  0  0  0  0
    4.7160   -3.1199   -4.7211 H   0  0  0  0  0  0
    3.7309   -3.8323   -3.4606 H   0  0  0  0  0  0
   -0.0141   -2.2581    1.3189 N   0  3  0  0  0  0
   -0.5206   -0.8041    1.2799 C   0  0  0  0  0  0
   -0.0496   -0.0016    0.0224 C   0  0  1  0  0  0
    1.5096    0.0913   -0.0629 C   0  0  0  0  0  0
   -0.5514   -0.6816   -1.1207 O   0  0  0  0  0  0
   -0.7000    1.4152    0.0198 C   0  0  0  0  0  0
   -2.2394    1.4780    0.0911 C   0  0  0  0  0  0
   -0.3543   -2.7268    2.1463 H   0  0  0  0  0  0
   -1.6032   -0.9151    1.3450 H   0  0  0  0  0  0
   -0.1532   -0.3697    2.2103 H   0  0  0  0  0  0
    1.9491   -0.9011    0.0211 H   0  0  0  0  0  0
    1.8773    0.6096    0.8238 H   0  0  0  0  0  0
   -0.2528   -0.2166   -1.9061 H   0  0  0  0  0  0
   -0.2948    1.9966    0.8491 H   0  0  0  0  0  0
   -0.3987    1.9521   -0.8805 H   0  0  0  0  0  0
   -2.5855    2.5068   -0.0110 H   0  0  0  0  0  0
   -2.6180    1.1088    1.0439 H   0  0  0  0  0  0
   -2.7057    0.8988   -0.7061 H   0  0  0  0  0  0
    0.9958   -2.2749    1.3232 H   0  0  0  0  0  0
   -0.3409   -2.7549    0.5020 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 54  1  0  0  0
 36 55  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 48  1  0  0  0
 41 42  1  0  0  0
 41 49  1  0  0  0
 41 50  1  0  0  0
 42 51  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
M  CHG  1  36   1
M  END
> <s_m_entry_id>
7239

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34124.8014265174

> <r_psp_Prime_Solv_GB>
-5266.95636213931

> <r_psp_Prime_Coulomb>
-26417.2763700767

> <r_psp_Prime_vdW>
-4047.1846855916

> <r_psp_Prime_Covalent>
4431.33825274177

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.91825135095

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.551476112996

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
469.603965629781

> <r_psp_Prime_Bond_SGB>
49967.9154757041

> <r_psp_Prime_Angle_Covalent>
2231.40502872803

> <r_psp_Prime_Angle_SGB>
-21654.1030314077

> <r_psp_Prime_Torsion_Covalent>
1730.32925838396

> <r_psp_Prime_NB14_LJ>
4241.42105770507

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25594.2438795421

> <r_psp_Prime_NB14_SGB>
-15623.437709497

> <r_psp_Prime_NBShort_LJ>
-7873.70608877136

> <r_psp_Prime_NBShort_Lipo>
-2177.91825135095

> <r_psp_Prime_NBShort_Elec>
-53069.3370380426

> <r_psp_Prime_NBShort_SGB>
17989.9308718357

> <r_psp_Prime_NBLong_LJ>
-414.899654525315

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1057.81678842374

> <r_psp_Prime_NBLong_SGB>
-1209.58095135714

> <r_psp_Prime_Self_SGB>
-34737.6810174173

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
163

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NAQF0oW09IXSkoW0NIMl1bTkgyXSlbQ0gyXVtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0098

> <r_epik_Ionization_Penalty_Charging>
  0.0098

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.00980744698439451

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
36.117251

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,31416273-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2066

> <i_i_glide_rotatable_bonds>
8

> <r_i_docking_score>
-7.13567587027095

> <r_i_glide_ligand_efficiency>
-0.285427034810838

> <r_i_glide_ligand_efficiency_sa>
-0.834593711856907

> <r_i_glide_ligand_efficiency_ln>
-1.6913690202043

> <r_i_glide_gscore>
-7.13567587027095

> <r_i_glide_evdw>
-37.2800559997559

> <r_i_glide_ecoul>
-2.94696736335754

> <r_i_glide_energy>
-40.2270233631134

> <r_i_glide_einternal>
7.25696229934692

> <r_i_glide_emodel>
-45.6949810182995

> <i_i_glide_confnum>
86

> <i_i_glide_posenum>
365

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
31416273

> <s_rge_R1_s_m_title>
31416273

> <s_rge_R1_s_m_entry_id>
17690

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.871

> <s_rge_R1_s_m_smiles>
[*]CC(O)(CC)CN

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
716

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
871

> <r_rge_R1_r_sd_MW>
103.1628

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
46.25

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.0808

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NCC(C)(O)CC

> <i_rge_R1_i_sd_canvasUID>
812

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NCC(C)(O)CC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
44559f088e0638a1edecba30accf38727584911e200bcfd1a855165f

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-37.0060051402324

> <r_psp_MMGBSA_dG_Bind_Coulomb>
56.5426764223521

> <r_psp_MMGBSA_dG_Bind_Covalent>
12.3875644781174

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.453871029815446

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.447373577671

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-40.4474294566999

> <r_psp_MMGBSA_dG_Bind_vdW>
-39.5875719764267

> <r_psp_Lig_Strain_Energy>
13.6260288852561

> <r_psp_Lig_Strain_Coulomb>
-0.223265178398329

> <r_psp_Lig_Strain_Covalent>
12.3877653462291

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0966684280452133

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.115381257643634

> <r_psp_Lig_Strain_vdW>
1.48024154702371

> <r_psp_Ligand_Energy>
7.45561935664904

> <r_psp_Ligand_Coulomb>
-14.9032325560857

> <r_psp_Ligand_Covalent>
28.5441624422403

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.94624543580128

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-19.9571523200164

> <r_psp_Ligand_vdW>
15.7180872263121

> <r_psp_Complex_Energy>
-34124.8014265174

> <r_psp_Complex_Coulomb>
-26417.2763700767

> <r_psp_Complex_Covalent>
4431.33825274177

> <r_psp_Complex_Hbond>
-550.551476112996

> <r_psp_Complex_Lipo>
-2177.91825135095

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5266.95636213931

> <r_psp_Complex_vdW>
-4047.1846855916

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.6320340254388

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
56.7659416007082

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.453871029815218

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.5440420057112

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-40.332048199055

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-41.0678135234552

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.4802402056093

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.22036030841395

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.77153219871991

> <r_i_glide_lipo>
-3.73556905843035

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.89415061426447

> <r_i_glide_erotb>
0.800091706915293

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2379

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
8

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   343.468

> <r_qp_dipole>
     8.931

> <r_qp_SASA>
   656.378

> <r_qp_FOSA>
   385.044

> <r_qp_FISA>
   109.055

> <r_qp_PISA>
   162.279

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1168.532

> <r_qp_donorHB>
     5.000

> <r_qp_accptHB>
     4.250

> <r_qp_dip^2/V>
   0.0682566

> <r_qp_ACxDN^.5/SA>
   0.0144784

> <r_qp_glob>
   0.8174061

> <r_qp_QPpolrz>
    37.024

> <r_qp_QPlogPC16>
    12.120

> <r_qp_QPlogPoct>
    22.250

> <r_qp_QPlogPw>
    12.889

> <r_qp_QPlogPo/w>
     2.900

> <r_qp_QPlogS>
    -3.348

> <r_qp_CIQPlogS>
    -3.506

> <r_qp_QPlogHERG>
    -5.987

> <r_qp_QPPCaco>
   228.364

> <r_qp_QPlogBB>
    -0.608

> <r_qp_QPPMDCK>
   110.913

> <r_qp_QPlogKp>
    -4.252

> <r_qp_IP(eV)>
     8.611

> <r_qp_EA(eV)>
     0.644

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.237

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    86.140

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    90.198

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0086299044266345

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,31416273
                    3D
 Structure written by MMmdl.
 55 57  0  0  1  0            999 V2000
    3.2295   -4.4751   -1.6433 C   0  0  0  0  0  0
    2.8056   -3.4893   -0.7452 C   0  0  0  0  0  0
    2.2746   -2.2385   -1.1742 C   0  0  0  0  0  0
    2.2105   -1.9792   -2.5547 C   0  0  0  0  0  0
    2.6344   -2.9578   -3.4518 C   0  0  0  0  0  0
    3.1270   -4.1797   -3.0026 C   0  0  0  0  0  0
    1.9205   -1.5050    0.0141 C   0  0  0  0  0  0
    2.3068   -2.2719    1.1149 C   0  0  0  0  0  0
    2.8136   -3.4608    0.6311 N   0  0  0  0  0  0
    2.2858   -1.9152    2.5173 C   0  0  0  0  0  0
    2.4232   -2.9485    3.3731 N   0  0  0  0  0  0
    2.1315   -0.7475    2.8773 O   0  0  0  0  0  0
    2.4429   -2.8531    4.8345 C   0  0  0  0  0  0
    2.1294   -4.1996    5.5312 C   0  0  0  0  0  0
    2.1692   -4.1264    7.0705 C   0  0  0  0  0  0
    3.4737   -3.4998    7.5889 C   0  0  0  0  0  0
    3.7061   -2.1118    6.9709 C   0  0  0  0  0  0
    3.6912   -2.1471    5.4298 C   0  0  0  0  0  0
    3.6298   -5.4211   -1.3086 H   0  0  0  0  0  0
    1.8428   -1.0351   -2.9261 H   0  0  0  0  0  0
    2.5836   -2.7647   -4.5134 H   0  0  0  0  0  0
    3.4483   -4.9140   -3.7271 H   0  0  0  0  0  0
    3.1639   -4.1805    1.2465 H   0  0  0  0  0  0
    2.6159   -3.8627    2.9921 H   0  0  0  0  0  0
    1.5997   -2.2121    5.1057 H   0  0  0  0  0  0
    1.1536   -4.5708    5.2135 H   0  0  0  0  0  0
    2.8672   -4.9392    5.2152 H   0  0  0  0  0  0
    1.3201   -3.5404    7.4263 H   0  0  0  0  0  0
    2.0443   -5.1245    7.4920 H   0  0  0  0  0  0
    3.4433   -3.4227    8.6765 H   0  0  0  0  0  0
    4.3151   -4.1532    7.3524 H   0  0  0  0  0  0
    2.9331   -1.4268    7.3224 H   0  0  0  0  0  0
    4.6539   -1.7022    7.3225 H   0  0  0  0  0  0
    4.5861   -2.6763    5.0981 H   0  0  0  0  0  0
    3.7710   -1.1269    5.0521 H   0  0  0  0  0  0
   -1.9845   -0.0611   -1.7353 N   0  3  0  0  0  0
   -0.5029   -0.3793   -1.4731 C   0  0  0  0  0  0
   -0.0511   -0.0916   -0.0058 C   0  0  1  0  0  0
   -0.7874   -1.0301    0.9954 C   0  0  0  0  0  0
    1.3848   -0.2384    0.0570 O   0  0  0  0  0  0
   -0.2852    1.4026    0.3756 C   0  0  0  0  0  0
    0.3217    1.8593    1.7162 C   0  0  0  0  0  0
   -2.2211   -0.2649   -2.6957 H   0  0  0  0  0  0
   -0.4170   -1.4305   -1.7477 H   0  0  0  0  0  0
    0.0272    0.2352   -2.2011 H   0  0  0  0  0  0
   -1.8558   -0.8174    1.0382 H   0  0  0  0  0  0
   -0.4065   -0.9232    2.0095 H   0  0  0  0  0  0
   -0.6764   -2.0803    0.7228 H   0  0  0  0  0  0
    0.1083    2.0437   -0.4151 H   0  0  0  0  0  0
   -1.3549    1.6120    0.4131 H   0  0  0  0  0  0
    0.1059    2.9128    1.8966 H   0  0  0  0  0  0
    1.4061    1.7460    1.7250 H   0  0  0  0  0  0
   -0.0811    1.2977    2.5586 H   0  0  0  0  0  0
   -2.1641    0.9163   -1.5542 H   0  0  0  0  0  0
   -2.5706   -0.6171   -1.1291 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 54  1  0  0  0
 36 55  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 41 42  1  0  0  0
 41 49  1  0  0  0
 41 50  1  0  0  0
 42 51  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
M  CHG  1  36   1
M  END
> <s_m_entry_id>
7348

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34127.4985634567

> <r_psp_Prime_Solv_GB>
-5241.2522857924

> <r_psp_Prime_Coulomb>
-26438.4220666241

> <r_psp_Prime_vdW>
-4044.79825803812

> <r_psp_Prime_Covalent>
4422.39700813322

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.05262092973

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.117806217971

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.088487826253

> <r_psp_Prime_Bond_SGB>
49969.6827221053

> <r_psp_Prime_Angle_Covalent>
2229.38234641541

> <r_psp_Prime_Angle_SGB>
-21657.4650110692

> <r_psp_Prime_Torsion_Covalent>
1724.92617389156

> <r_psp_Prime_NB14_LJ>
4245.78577060004

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25574.9358406137

> <r_psp_Prime_NB14_SGB>
-15622.7293407713

> <r_psp_Prime_NBShort_LJ>
-7876.11457456977

> <r_psp_Prime_NBShort_Lipo>
-2179.05262092973

> <r_psp_Prime_NBShort_Elec>
-53066.176867866

> <r_psp_Prime_NBShort_SGB>
18011.0246364759

> <r_psp_Prime_NBLong_LJ>
-414.469454068389

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1052.81896062818

> <r_psp_Prime_NBLong_SGB>
-1202.43791704325

> <r_psp_Prime_Self_SGB>
-34739.3273754899

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
272

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE9bQ0BdKFtDSDNdKShbQ0gyXVtOSDJdKVtDSDJdW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0039

> <r_epik_Ionization_Penalty_Charging>
  0.0039

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.00385468603535593

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
40.244984

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,31416273-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2069

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.32569776200921

> <r_i_glide_ligand_efficiency>
-0.293027910480369

> <r_i_glide_ligand_efficiency_sa>
-0.856818807116718

> <r_i_glide_ligand_efficiency_ln>
-1.73640990304285

> <r_i_glide_gscore>
-7.32569776200921

> <r_i_glide_evdw>
-36.580451965332

> <r_i_glide_ecoul>
-1.07956719398499

> <r_i_glide_energy>
-37.660019159317

> <r_i_glide_einternal>
4.83461046218872

> <r_i_glide_emodel>
-50.4189226146285

> <i_i_glide_confnum>
161

> <i_i_glide_posenum>
234

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
31416273

> <s_rge_R1_s_m_title>
31416273

> <s_rge_R1_s_m_entry_id>
17691

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.871

> <s_rge_R1_s_m_smiles>
[*]OC(C)(CC)CN

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
716

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
871

> <r_rge_R1_r_sd_MW>
103.1628

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
46.25

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.0808

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NCC(C)(O)CC

> <i_rge_R1_i_sd_canvasUID>
812

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NCC(C)(O)CC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
64af49c5dccda30301fdde3ed73008e8c609937cdd15cfc41599226b

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-38.659168143502

> <r_psp_MMGBSA_dG_Bind_Coulomb>
33.5759822489781

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.63120797866486

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0202011347903408

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.0665031417243

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-12.7746506208678

> <r_psp_MMGBSA_dG_Bind_vdW>
-36.0050034736687

> <r_psp_Lig_Strain_Energy>
10.6124309507212

> <r_psp_Lig_Strain_Coulomb>
2.91581138395242

> <r_psp_Lig_Strain_Covalent>
2.63140884677658

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0820273854133875

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.63642800027111

> <r_psp_Lig_Strain_vdW>
6.61961133484985

> <r_psp_Ligand_Energy>
6.4116454206206

> <r_psp_Ligand_Coulomb>
-13.0822349300983

> <r_psp_Ligand_Covalent>
29.3592743331505

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.4614854505302

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-21.9258548089434

> <r_psp_Ligand_vdW>
14.521946277042

> <r_psp_Complex_Energy>
-34127.4985634567

> <r_psp_Complex_Coulomb>
-26438.4220666241

> <r_psp_Complex_Covalent>
4422.39700813322

> <r_psp_Complex_Hbond>
-550.117806217971

> <r_psp_Complex_Lipo>
-2179.05262092973

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5241.2522857924

> <r_psp_Complex_vdW>
-4044.79825803812

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.2715990941724

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
30.6601708649869

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0202011347901134

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.1485305271326

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-11.1382226205951

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-42.6246148085229

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.54636672574008

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.31955008861012

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.16338137179227

> <r_i_glide_lipo>
-4.36425731093138

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.77057448062878

> <r_i_glide_erotb>
0.800091706915293

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2331

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   343.468

> <r_qp_dipole>
     6.905

> <r_qp_SASA>
   649.975

> <r_qp_FOSA>
   400.139

> <r_qp_FISA>
    87.047

> <r_qp_PISA>
   162.789

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1160.912

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     4.250

> <r_qp_dip^2/V>
   0.0410716

> <r_qp_ACxDN^.5/SA>
   0.0130774

> <r_qp_glob>
   0.8218665

> <r_qp_QPpolrz>
    37.366

> <r_qp_QPlogPC16>
    11.668

> <r_qp_QPlogPoct>
    20.483

> <r_qp_QPlogPw>
    11.483

> <r_qp_QPlogPo/w>
     3.241

> <r_qp_QPlogS>
    -3.651

> <r_qp_CIQPlogS>
    -3.641

> <r_qp_QPlogHERG>
    -5.917

> <r_qp_QPPCaco>
   369.263

> <r_qp_QPlogBB>
    -0.319

> <r_qp_QPPMDCK>
   186.454

> <r_qp_QPlogKp>
    -3.941

> <r_qp_IP(eV)>
     8.414

> <r_qp_EA(eV)>
     0.495

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.382

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    91.872

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    79.598

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00879822393984383

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,31416273
                    3D
 Structure written by MMmdl.
 54 56  0  0  1  0            999 V2000
   -5.6527    0.5869   -0.2416 C   0  0  0  0  0  0
   -4.4208    1.2482   -0.1845 C   0  0  0  0  0  0
   -3.1746    0.5575   -0.1087 C   0  0  0  0  0  0
   -3.2050   -0.8518   -0.0933 C   0  0  0  0  0  0
   -4.4300   -1.5131   -0.1522 C   0  0  0  0  0  0
   -5.6256   -0.8065   -0.2239 C   0  0  0  0  0  0
   -2.1367    1.5678   -0.0604 C   0  0  0  0  0  0
   -2.7684    2.8147   -0.1239 C   0  0  0  0  0  0
   -4.1281    2.5912   -0.1839 N   0  0  0  0  0  0
   -2.1720    4.1392   -0.0896 C   0  0  0  0  0  0
   -3.0196    5.1608   -0.3321 N   0  0  0  0  0  0
   -0.9694    4.2955    0.1295 O   0  0  0  0  0  0
   -2.6651    6.5820   -0.3395 C   0  0  0  0  0  0
   -3.6765    7.4544   -1.1219 C   0  0  0  0  0  0
   -3.3262    8.9556   -1.1239 C   0  0  0  0  0  0
   -3.0757    9.4964    0.2932 C   0  0  0  0  0  0
   -1.9901    8.6829    1.0164 C   0  0  0  0  0  0
   -2.3114    7.1757    1.0507 C   0  0  0  0  0  0
   -6.5887    1.1232   -0.2972 H   0  0  0  0  0  0
   -2.2999   -1.4346   -0.0370 H   0  0  0  0  0  0
   -4.4522   -2.5931   -0.1407 H   0  0  0  0  0  0
   -6.5568   -1.3524   -0.2669 H   0  0  0  0  0  0
   -4.7913    3.3512   -0.2228 H   0  0  0  0  0  0
   -4.0009    4.9530   -0.4402 H   0  0  0  0  0  0
   -1.7435    6.6597   -0.9226 H   0  0  0  0  0  0
   -3.7597    7.1035   -2.1518 H   0  0  0  0  0  0
   -4.6632    7.3427   -0.6690 H   0  0  0  0  0  0
   -2.4367    9.1174   -1.7348 H   0  0  0  0  0  0
   -4.1273    9.5218   -1.6008 H   0  0  0  0  0  0
   -2.7821   10.5457    0.2438 H   0  0  0  0  0  0
   -4.0028    9.4647    0.8679 H   0  0  0  0  0  0
   -1.0321    8.8349    0.5163 H   0  0  0  0  0  0
   -1.8623    9.0570    2.0330 H   0  0  0  0  0  0
   -3.1589    7.0278    1.7221 H   0  0  0  0  0  0
   -1.4660    6.6440    1.4894 H   0  0  0  0  0  0
   -0.7843    1.3201    0.0271 N   0  0  0  0  0  0
   -0.0857    0.0403    0.0304 C   0  0  0  0  0  0
    1.4641    0.1282    0.1076 C   0  0  2  0  0  0
    2.1133   -1.2275    0.4540 C   0  0  0  0  0  0
    1.7780    0.9556    1.2203 O   0  0  0  0  0  0
    2.0809    0.8726   -1.1127 C   0  0  0  0  0  0
    3.6005    1.1324   -1.0714 C   0  0  0  0  0  0
   -0.1424    2.0991    0.0819 H   0  0  0  0  0  0
   -0.4486   -0.5362    0.8824 H   0  0  0  0  0  0
   -0.3624   -0.5188   -0.8641 H   0  0  0  0  0  0
    1.9866   -1.9354   -0.3656 H   0  0  0  0  0  0
    1.6648   -1.6756    1.3421 H   0  0  0  0  0  0
    3.1839   -1.1389    0.6439 H   0  0  0  0  0  0
    1.3843    0.5708    2.0066 H   0  0  0  0  0  0
    1.8630    0.2932   -2.0110 H   0  0  0  0  0  0
    1.5722    1.8259   -1.2667 H   0  0  0  0  0  0
    3.9233    1.6634   -1.9673 H   0  0  0  0  0  0
    4.1663    0.2020   -1.0262 H   0  0  0  0  0  0
    3.8846    1.7423   -0.2132 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
 42 54  1  0  0  0
M  END
> <s_m_entry_id>
7734

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34121.5294982811

> <r_psp_Prime_Solv_GB>
-5184.82695397374

> <r_psp_Prime_Coulomb>
-26477.167226607

> <r_psp_Prime_vdW>
-4058.52107982876

> <r_psp_Prime_Covalent>
4422.90013412823

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.52306585338

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.138772158948

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.991239808674

> <r_psp_Prime_Bond_SGB>
49981.4918227247

> <r_psp_Prime_Angle_Covalent>
2222.56507249708

> <r_psp_Prime_Angle_SGB>
-21656.6415266092

> <r_psp_Prime_Torsion_Covalent>
1733.34382182248

> <r_psp_Prime_NB14_LJ>
4240.53705388581

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25570.5649190168

> <r_psp_Prime_NB14_SGB>
-15622.4769028042

> <r_psp_Prime_NBShort_LJ>
-7883.99109431719

> <r_psp_Prime_NBShort_Lipo>
-2177.52306585338

> <r_psp_Prime_NBShort_Elec>
-53067.5930303304

> <r_psp_Prime_NBShort_SGB>
18022.8534563376

> <r_psp_Prime_NBLong_LJ>
-415.067039397375

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.86088470665

> <r_psp_Prime_NBLong_SGB>
-1160.95573411915

> <r_psp_Prime_Self_SGB>
-34749.0980695035

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
658

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtOSF1bQ0gyXVtDQF0oW0NIM10pKFtPSF0pW0NIMl1bQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF0zW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTM=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
40.701959

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,31416273-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2064

> <i_i_glide_rotatable_bonds>
8

> <r_i_docking_score>
-8.08071788673275

> <r_i_glide_ligand_efficiency>
-0.32322871546931

> <r_i_glide_ligand_efficiency_sa>
-0.945126496517941

> <r_i_glide_ligand_efficiency_ln>
-1.91537229872965

> <r_i_glide_gscore>
-8.08071788673275

> <r_i_glide_evdw>
-42.3460502624512

> <r_i_glide_ecoul>
-1.19122314453125

> <r_i_glide_energy>
-43.5372734069824

> <r_i_glide_einternal>
3.1751856803894

> <r_i_glide_emodel>
-62.0311300522358

> <i_i_glide_confnum>
98

> <i_i_glide_posenum>
69

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
31416273

> <s_rge_R1_s_m_title>
31416273

> <s_rge_R1_s_m_entry_id>
17689

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.871

> <s_rge_R1_s_m_smiles>
[*]NCC(C)(O)CC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
716

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
871

> <r_rge_R1_r_sd_MW>
103.1628

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
46.25

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.0808

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NCC(C)(O)CC

> <i_rge_R1_i_sd_canvasUID>
812

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NCC(C)(O)CC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
541b711ce9a7dc82c4b51fde49c2efd8defdf385d2018f7ab7f5a3d9

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-45.3306465845089

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.92487601784524

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.00343919179068

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0411670757671345

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.4137147207903

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
31.4468533158033

> <r_psp_MMGBSA_dG_Bind_vdW>
-49.4011812775962

> <r_psp_Lig_Strain_Energy>
3.79524636921056

> <r_psp_Lig_Strain_Coulomb>
-0.209956746750294

> <r_psp_Lig_Strain_Covalent>
2.00364005990494

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0405442333201134

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.427627598290883

> <r_psp_Lig_Strain_vdW>
1.61447969108517

> <r_psp_Ligand_Energy>
19.0521890371868

> <r_psp_Ligand_Coulomb>
-14.3265366461084

> <r_psp_Ligand_Covalent>
30.4901691150342

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.58471879511001

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.72202692695794

> <r_psp_Ligand_vdW>
14.1953022903289

> <r_psp_Complex_Energy>
-34121.5294982811

> <r_psp_Complex_Coulomb>
-26477.167226607

> <r_psp_Complex_Covalent>
4422.90013412823

> <r_psp_Complex_Hbond>
-550.138772158948

> <r_psp_Complex_Lipo>
-2177.52306585338

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5184.82695397374

> <r_psp_Complex_vdW>
-4058.52107982876

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.1258929536634

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.71491927113675

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0411670757669071

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.3731704874649

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
31.019225717514

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-51.0156609686856

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.81322586338036

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.71983879507054

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.7447216903866

> <r_i_glide_lipo>
-4.88408031187768

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.86576783576063

> <r_i_glide_erotb>
0.9651162457078

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1756

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   343.468

> <r_qp_dipole>
     4.073

> <r_qp_SASA>
   684.153

> <r_qp_FOSA>
   430.662

> <r_qp_FISA>
    80.498

> <r_qp_PISA>
   172.993

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1198.569

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0138443

> <r_qp_ACxDN^.5/SA>
   0.0082279

> <r_qp_glob>
   0.7976040

> <r_qp_QPpolrz>
    38.970

> <r_qp_QPlogPC16>
    11.848

> <r_qp_QPlogPoct>
    18.574

> <r_qp_QPlogPw>
     9.141

> <r_qp_QPlogPo/w>
     4.116

> <r_qp_QPlogS>
    -4.739

> <r_qp_CIQPlogS>
    -4.106

> <r_qp_QPlogHERG>
    -6.358

> <r_qp_QPPCaco>
   426.032

> <r_qp_QPlogBB>
    -0.303

> <r_qp_QPPMDCK>
   217.621

> <r_qp_QPlogKp>
    -3.784

> <r_qp_IP(eV)>
     7.340

> <r_qp_EA(eV)>
     0.184

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.733

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    77.499

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00103021280699525

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,31422255
                    3D
 Structure written by MMmdl.
 50 53  0  0  1  0            999 V2000
   -3.3030   -1.5000   -0.2199 C   0  0  0  0  0  0
   -2.1640   -0.6915   -0.1364 C   0  0  0  0  0  0
   -0.8468   -1.2312   -0.1100 C   0  0  0  0  0  0
   -0.6869   -2.6250   -0.1770 C   0  0  0  0  0  0
   -1.8198   -3.4324   -0.2621 C   0  0  0  0  0  0
   -3.0974   -2.8787   -0.2819 C   0  0  0  0  0  0
    0.0576   -0.1215    0.0018 C   0  0  0  0  0  0
   -0.7016    1.0526   -0.0281 C   0  0  0  0  0  0
   -2.0272    0.6778   -0.0662 N   0  0  0  0  0  0
   -0.3024    2.4384    0.0626 C   0  0  0  0  0  0
    1.0128    2.6576   -0.1207 N   0  0  0  0  0  0
   -1.1213    3.3306    0.2940 O   0  0  0  0  0  0
    1.6829    3.9578   -0.0829 C   0  0  0  0  0  0
    3.2000    3.8453    0.2014 C   0  0  0  0  0  0
    3.9307    5.2021    0.2172 C   0  0  0  0  0  0
    3.6366    6.0358   -1.0404 C   0  0  0  0  0  0
    2.1248    6.2331   -1.2356 C   0  0  0  0  0  0
    1.3605    4.8952   -1.2770 C   0  0  0  0  0  0
   -4.2999   -1.0848   -0.2385 H   0  0  0  0  0  0
    0.2978   -3.0684   -0.1569 H   0  0  0  0  0  0
   -1.7055   -4.5054   -0.3115 H   0  0  0  0  0  0
   -3.9526   -3.5351   -0.3482 H   0  0  0  0  0  0
   -2.7707    1.3614   -0.0605 H   0  0  0  0  0  0
    1.5902    1.8691   -0.3761 H   0  0  0  0  0  0
    1.2887    4.4759    0.7952 H   0  0  0  0  0  0
    3.3679    3.3355    1.1515 H   0  0  0  0  0  0
    3.6591    3.2295   -0.5738 H   0  0  0  0  0  0
    3.6287    5.7640    1.1024 H   0  0  0  0  0  0
    5.0053    5.0420    0.3130 H   0  0  0  0  0  0
    4.1322    7.0047   -0.9687 H   0  0  0  0  0  0
    4.0583    5.5401   -1.9163 H   0  0  0  0  0  0
    1.7332    6.8456   -0.4220 H   0  0  0  0  0  0
    1.9390    6.7943   -2.1520 H   0  0  0  0  0  0
    1.6254    4.3862   -2.2049 H   0  0  0  0  0  0
    0.2902    5.0998   -1.3241 H   0  0  0  0  0  0
    3.5017   -0.0240    1.1897 C   0  0  0  0  0  0
    1.9817   -0.1342    1.3745 C   0  0  1  0  0  0
    1.4236   -0.2255    0.0606 O   0  0  0  0  0  0
    1.6098   -1.3433    2.2637 C   0  0  0  0  0  0
    1.6476   -1.2130    3.7660 C   0  0  0  0  0  0
    0.3186   -1.3492    3.0459 C   0  0  0  0  0  0
    1.6399    0.7875    1.8509 H   0  0  0  0  0  0
    4.0095    0.0808    2.1489 H   0  0  0  0  0  0
    3.7614    0.8448    0.5845 H   0  0  0  0  0  0
    3.9064   -0.9061    0.6920 H   0  0  0  0  0  0
    1.9430   -2.2893    1.8350 H   0  0  0  0  0  0
    2.0257   -2.0538    4.3479 H   0  0  0  0  0  0
    1.9200   -0.2509    4.2012 H   0  0  0  0  0  0
   -0.3397   -0.4824    2.9778 H   0  0  0  0  0  0
   -0.2349   -2.2856    3.1179 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 42  1  0  0  0
 39 41  1  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 40 41  1  0  0  0
 40 47  1  0  0  0
 40 48  1  0  0  0
 41 49  1  0  0  0
 41 50  1  0  0  0
M  END
> <s_m_entry_id>
7844

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34107.8013191566

> <r_psp_Prime_Solv_GB>
-5186.17130840084

> <r_psp_Prime_Coulomb>
-26464.8849101221

> <r_psp_Prime_vdW>
-4056.8982587424

> <r_psp_Prime_Covalent>
4422.31428870923

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.78072678442

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.127869828519

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.377584405673

> <r_psp_Prime_Bond_SGB>
49976.257267742

> <r_psp_Prime_Angle_Covalent>
2226.21464933876

> <r_psp_Prime_Angle_SGB>
-21652.3661128737

> <r_psp_Prime_Torsion_Covalent>
1728.7220549648

> <r_psp_Prime_NB14_LJ>
4237.90657732646

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25579.3757890883

> <r_psp_Prime_NB14_SGB>
-15631.0201387596

> <r_psp_Prime_NBShort_LJ>
-7880.10853260146

> <r_psp_Prime_NBShort_Lipo>
-2175.78072678442

> <r_psp_Prime_NBShort_Elec>
-53061.3958148625

> <r_psp_Prime_NBShort_SGB>
18028.2711764656

> <r_psp_Prime_NBLong_LJ>
-414.696303467396

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.13511565217

> <r_psp_Prime_NBLong_SGB>
-1162.71614847808

> <r_psp_Prime_Self_SGB>
-34744.5973524971

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
768

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE9bQ0BIXShbQ0gzXSlbQ0hdM1tDSDJdW0NIMl0zKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.582678

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,31422255-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1702

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.3268479288489

> <r_i_glide_ligand_efficiency>
-0.346951997035371

> <r_i_glide_ligand_efficiency_sa>
-1.00078273622294

> <r_i_glide_ligand_efficiency_ln>
-1.99299680352741

> <r_i_glide_gscore>
-8.3268479288489

> <r_i_glide_evdw>
-44.2128562927246

> <r_i_glide_ecoul>
-0.918397188186646

> <r_i_glide_energy>
-45.1312534809113

> <r_i_glide_einternal>
9.19396209716797

> <r_i_glide_emodel>
-63.9195664950162

> <i_i_glide_confnum>
55

> <i_i_glide_posenum>
68

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
31422255

> <s_rge_R1_s_m_title>
31422255

> <s_rge_R1_s_m_entry_id>
17406

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.738

> <s_rge_R1_s_m_smiles>
[*]OC(C)C1CC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
598

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
738

> <r_rge_R1_r_sd_MW>
86.1323

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.8397

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(O)C1CC1

> <i_rge_R1_i_sd_canvasUID>
679

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(O)C1CC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
677e3c5acba92d029db3f6a7bf25f0472f31c6efed5fc8cc3704742a

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-37.4434562408496

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.73924970884764

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.81785865091297

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.030264745338286

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.5219457796557

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
31.2053652478862

> <r_psp_MMGBSA_dG_Bind_vdW>
-44.1752199057232

> <r_psp_Lig_Strain_Energy>
8.33040215687581

> <r_psp_Lig_Strain_Coulomb>
-0.711843972677627

> <r_psp_Lig_Strain_Covalent>
5.8180595190239

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0352050511417465

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.768930378977203

> <r_psp_Lig_Strain_vdW>
2.49046128269404

> <r_psp_Ligand_Energy>
24.8931778180853

> <r_psp_Ligand_Coulomb>
0.770153529781361

> <r_psp_Ligand_Covalent>
26.0899042369055

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.73414866728404

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.8248932861334

> <r_psp_Ligand_vdW>
10.592162004816

> <r_psp_Complex_Energy>
-34107.8013191566

> <r_psp_Complex_Coulomb>
-26464.8849101221

> <r_psp_Complex_Covalent>
4422.31428870923

> <r_psp_Complex_Hbond>
-550.127869828519

> <r_psp_Complex_Lipo>
-2175.78072678442

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5186.17130840084

> <r_psp_Complex_vdW>
-4056.8982587424

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-45.7738583976752

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.02740573621122

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0302647453380587

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.4867407285087

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
30.4364348689105

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.6656811884218

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.5601440100354

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.3402160150531

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.96193724668487

> <r_i_glide_lipo>
-4.98169705161563

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.05277134133737

> <r_i_glide_erotb>
1.05602285696832

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1356

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   326.438

> <r_qp_dipole>
     2.626

> <r_qp_SASA>
   597.990

> <r_qp_FOSA>
   383.307

> <r_qp_FISA>
    53.847

> <r_qp_PISA>
   160.836

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1093.252

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0063058

> <r_qp_ACxDN^.5/SA>
   0.0076861

> <r_qp_glob>
   0.8582577

> <r_qp_QPpolrz>
    35.923

> <r_qp_QPlogPC16>
    10.376

> <r_qp_QPlogPoct>
    16.065

> <r_qp_QPlogPw>
     7.646

> <r_qp_QPlogPo/w>
     4.402

> <r_qp_QPlogS>
    -4.999

> <r_qp_CIQPlogS>
    -4.747

> <r_qp_QPlogHERG>
    -4.593

> <r_qp_QPPCaco>
  3056.783

> <r_qp_QPlogBB>
    -0.225

> <r_qp_QPPMDCK>
  1655.250

> <r_qp_QPlogKp>
    -1.465

> <r_qp_IP(eV)>
     8.374

> <r_qp_EA(eV)>
     0.501

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.674

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    55.352

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.112201788015557

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,31422255
                    3D
 Structure written by MMmdl.
 50 53  0  0  1  0            999 V2000
   -3.3128   -1.5039    0.2430 C   0  0  0  0  0  0
   -2.1914   -0.6749    0.1265 C   0  0  0  0  0  0
   -0.8630   -1.1879    0.1144 C   0  0  0  0  0  0
   -0.6734   -2.5748    0.2305 C   0  0  0  0  0  0
   -1.7887   -3.4018    0.3503 C   0  0  0  0  0  0
   -3.0777   -2.8748    0.3549 C   0  0  0  0  0  0
    0.0164   -0.0647   -0.0453 C   0  0  0  0  0  0
   -0.7661    1.0930   -0.0430 C   0  0  0  0  0  0
   -2.0840    0.6939    0.0040 N   0  0  0  0  0  0
   -0.3876    2.4762   -0.2051 C   0  0  0  0  0  0
    0.8963    2.7392    0.1021 N   0  0  0  0  0  0
   -1.1969    3.3284   -0.5776 O   0  0  0  0  0  0
    1.5619    4.0365   -0.0189 C   0  0  0  0  0  0
    2.8310    4.1463    0.8608 C   0  0  0  0  0  0
    3.5707    5.4912    0.7176 C   0  0  0  0  0  0
    3.8555    5.8452   -0.7509 C   0  0  0  0  0  0
    2.5647    5.8393   -1.5852 C   0  0  0  0  0  0
    1.8051    4.5022   -1.4794 C   0  0  0  0  0  0
   -4.3185   -1.1098    0.2486 H   0  0  0  0  0  0
    0.3203   -2.9980    0.2201 H   0  0  0  0  0  0
   -1.6513   -4.4698    0.4379 H   0  0  0  0  0  0
   -3.9184   -3.5467    0.4476 H   0  0  0  0  0  0
   -2.8414    1.3614   -0.0274 H   0  0  0  0  0  0
    1.4910    1.9583    0.3411 H   0  0  0  0  0  0
    0.8776    4.7742    0.4082 H   0  0  0  0  0  0
    2.5780    3.9843    1.9099 H   0  0  0  0  0  0
    3.5259    3.3539    0.5777 H   0  0  0  0  0  0
    2.9721    6.2831    1.1710 H   0  0  0  0  0  0
    4.5056    5.4604    1.2784 H   0  0  0  0  0  0
    4.3324    6.8242   -0.8115 H   0  0  0  0  0  0
    4.5668    5.1317   -1.1700 H   0  0  0  0  0  0
    1.9151    6.6499   -1.2512 H   0  0  0  0  0  0
    2.7978    6.0504   -2.6296 H   0  0  0  0  0  0
    2.3921    3.7412   -1.9965 H   0  0  0  0  0  0
    0.8588    4.5878   -2.0154 H   0  0  0  0  0  0
    3.4123    0.2290   -1.3105 C   0  0  0  0  0  0
    1.9099   -0.0511   -1.4511 C   0  0  2  0  0  0
    1.3834   -0.1370   -0.1242 O   0  0  0  0  0  0
    1.6498   -1.3445   -2.2554 C   0  0  0  0  0  0
    0.3576   -1.5241   -3.0143 C   0  0  0  0  0  0
    1.6605   -1.3107   -3.7631 C   0  0  0  0  0  0
    1.4669    0.8016   -1.9717 H   0  0  0  0  0  0
    3.8882    0.3235   -2.2871 H   0  0  0  0  0  0
    3.9178   -0.5714   -0.7688 H   0  0  0  0  0  0
    3.5877    1.1594   -0.7695 H   0  0  0  0  0  0
    2.0756   -2.2245   -1.7712 H   0  0  0  0  0  0
   -0.1048   -2.5113   -3.0168 H   0  0  0  0  0  0
   -0.3794   -0.7207   -2.9916 H   0  0  0  0  0  0
    1.8357   -0.3582   -4.2643 H   0  0  0  0  0  0
    2.1118   -2.1488   -4.2944 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 42  1  0  0  0
 39 41  1  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 40 41  1  0  0  0
 40 47  1  0  0  0
 40 48  1  0  0  0
 41 49  1  0  0  0
 41 50  1  0  0  0
M  END
> <s_m_entry_id>
7830

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34118.7459998056

> <r_psp_Prime_Solv_GB>
-5194.03053602929

> <r_psp_Prime_Coulomb>
-26467.2004508318

> <r_psp_Prime_vdW>
-4060.73029743811

> <r_psp_Prime_Covalent>
4426.22927014107

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.58386209018

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.177589569702

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.824772125471

> <r_psp_Prime_Bond_SGB>
49971.5298954731

> <r_psp_Prime_Angle_Covalent>
2230.65844257835

> <r_psp_Prime_Angle_SGB>
-21649.8526066251

> <r_psp_Prime_Torsion_Covalent>
1727.74605543725

> <r_psp_Prime_NB14_LJ>
4236.9373748687

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25576.7684402437

> <r_psp_Prime_NB14_SGB>
-15631.8898312113

> <r_psp_Prime_NBShort_LJ>
-7882.78203375234

> <r_psp_Prime_NBShort_Lipo>
-2176.58386209018

> <r_psp_Prime_NBShort_Elec>
-53061.7583375237

> <r_psp_Prime_NBShort_SGB>
18025.1427619599

> <r_psp_Prime_NBLong_LJ>
-414.885638554465

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.78944644817

> <r_psp_Prime_NBLong_SGB>
-1167.71482757685

> <r_psp_Prime_Self_SGB>
-34741.245928049

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
754

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE9bQ0BASF0oW0NIM10pW0NIXTNbQ0gyXVtDSDJdMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.138462

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,31422255-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1703

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-5.97755062282208

> <r_i_glide_ligand_efficiency>
-0.249064609284254

> <r_i_glide_ligand_efficiency_sa>
-0.718426650676928

> <r_i_glide_ligand_efficiency_ln>
-1.43070215596631

> <r_i_glide_gscore>
-5.97755062282208

> <r_i_glide_evdw>
-45.0673789978027

> <r_i_glide_ecoul>
-1.09058833122253

> <r_i_glide_energy>
-46.1579673290253

> <r_i_glide_einternal>
11.0770740509033

> <r_i_glide_emodel>
-41.5346754841671

> <i_i_glide_confnum>
130

> <i_i_glide_posenum>
171

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
31422255

> <s_rge_R1_s_m_title>
31422255

> <s_rge_R1_s_m_entry_id>
17406

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.738

> <s_rge_R1_s_m_smiles>
[*]OC(C)C1CC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
598

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
738

> <r_rge_R1_r_sd_MW>
86.1323

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.8397

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(O)C1CC1

> <i_rge_R1_i_sd_canvasUID>
679

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(O)C1CC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
c90b01806c64c6a8074ef937be1ca4ae50993af36ec6dad4bdc9eac0

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-43.4413435899696

> <r_psp_MMGBSA_dG_Bind_Coulomb>
2.76202068905695

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.24216380540383

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0799844865206296

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.8829249889213

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
17.5358704240207

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.0184890329228

> <r_psp_Lig_Strain_Energy>
14.4058508533412

> <r_psp_Lig_Strain_Coulomb>
9.54947359822771

> <r_psp_Lig_Strain_Covalent>
6.2423646735162

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.985649724458416

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-5.06179774325253

> <r_psp_Lig_Strain_vdW>
2.69016060039135

> <r_psp_Ligand_Energy>
19.9463845181593

> <r_psp_Ligand_Coulomb>
-11.0466575779015

> <r_psp_Ligand_Covalent>
29.580580514257

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-3.17630476378313

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-5.01462609071858

> <r_psp_Ligand_vdW>
9.60339243630552

> <r_psp_Complex_Energy>
-34118.7459998056

> <r_psp_Complex_Coulomb>
-26467.2004508318

> <r_psp_Complex_Covalent>
4426.22927014107

> <r_psp_Complex_Hbond>
-550.177589569702

> <r_psp_Complex_Lipo>
-2176.58386209018

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5194.03053602929

> <r_psp_Complex_vdW>
-4060.73029743811

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-57.8471944432604

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.78745290921142

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0799844865204022

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.868574713375

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
22.5976681672746

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.7086496333186

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.8100559829154

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.7150839743731

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.3975069144458

> <r_i_glide_lipo>
-4.42071421246924

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-0.195902067747651

> <r_i_glide_erotb>
1.05602285696832

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2461

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   326.438

> <r_qp_dipole>
     2.492

> <r_qp_SASA>
   592.642

> <r_qp_FOSA>
   377.541

> <r_qp_FISA>
    56.274

> <r_qp_PISA>
   158.827

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1090.116

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0056959

> <r_qp_ACxDN^.5/SA>
   0.0077554

> <r_qp_glob>
   0.8643467

> <r_qp_QPpolrz>
    35.779

> <r_qp_QPlogPC16>
    10.365

> <r_qp_QPlogPoct>
    16.035

> <r_qp_QPlogPw>
     7.636

> <r_qp_QPlogPo/w>
     4.365

> <r_qp_QPlogS>
    -4.904

> <r_qp_CIQPlogS>
    -4.747

> <r_qp_QPlogHERG>
    -4.484

> <r_qp_QPPCaco>
  2899.032

> <r_qp_QPlogBB>
    -0.240

> <r_qp_QPPMDCK>
  1563.115

> <r_qp_QPlogKp>
    -1.517

> <r_qp_IP(eV)>
     8.379

> <r_qp_EA(eV)>
     0.498

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.668

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    55.372

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.12377214420406

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,31422650
                    3D
 Structure written by MMmdl.
 45 48  0  0  1  0            999 V2000
   -3.3289    1.6604   -0.1483 C   0  0  0  0  0  0
   -2.2415    0.7835   -0.0662 C   0  0  0  0  0  0
   -0.8936    1.2325    0.0597 C   0  0  0  0  0  0
   -0.6665    2.6221    0.1154 C   0  0  0  0  0  0
   -1.7471    3.4981    0.0357 C   0  0  0  0  0  0
   -3.0482    3.0246   -0.0956 C   0  0  0  0  0  0
   -0.0576    0.0500    0.1013 C   0  0  0  0  0  0
   -0.9066   -1.0607    0.0285 C   0  0  0  0  0  0
   -2.1989   -0.5902   -0.0806 N   0  0  0  0  0  0
   -0.5625   -2.4730    0.0381 C   0  0  0  0  0  0
   -1.6109   -3.3213   -0.0045 N   0  0  0  0  0  0
    0.6114   -2.8449    0.0832 O   0  0  0  0  0  0
   -1.5458   -4.7851   -0.0035 C   0  0  0  0  0  0
   -2.1463   -5.4098    1.2807 C   0  0  0  0  0  0
   -2.1717   -6.9512    1.2671 C   0  0  0  0  0  0
   -2.8378   -7.5103   -0.0006 C   0  0  0  0  0  0
   -2.1765   -6.9509   -1.2704 C   0  0  0  0  0  0
   -2.1533   -5.4096   -1.2840 C   0  0  0  0  0  0
   -4.3444    1.3056   -0.2464 H   0  0  0  0  0  0
    0.3284    3.0242    0.2210 H   0  0  0  0  0  0
   -1.5719    4.5633    0.0770 H   0  0  0  0  0  0
   -3.8617    3.7330   -0.1552 H   0  0  0  0  0  0
   -2.9880   -1.2150   -0.1564 H   0  0  0  0  0  0
   -2.5397   -2.9282   -0.0279 H   0  0  0  0  0  0
   -0.4983   -5.0968   -0.0075 H   0  0  0  0  0  0
   -1.5912   -5.0683    2.1559 H   0  0  0  0  0  0
   -3.1719   -5.0568    1.4026 H   0  0  0  0  0  0
   -1.1503   -7.3290    1.3356 H   0  0  0  0  0  0
   -2.6905   -7.3210    2.1524 H   0  0  0  0  0  0
   -2.7822   -8.5996   -0.0008 H   0  0  0  0  0  0
   -3.8994   -7.2583    0.0014 H   0  0  0  0  0  0
   -1.1547   -7.3273   -1.3420 H   0  0  0  0  0  0
   -2.6974   -7.3216   -2.1542 H   0  0  0  0  0  0
   -3.1799   -5.0577   -1.4002 H   0  0  0  0  0  0
   -1.6035   -5.0674   -2.1623 H   0  0  0  0  0  0
    4.6211    1.5155   -0.2791 F   0  0  0  0  0  0
    3.4895    0.9585   -0.7078 C   0  0  0  0  0  0
    3.6710   -0.2058   -1.3328 F   0  0  0  0  0  0
    2.2292    1.1810    0.1046 C   0  0  1  0  0  0
    2.4208    1.8702   -1.2374 C   0  0  0  0  0  0
    1.3166    0.0527    0.2046 N   0  0  0  0  0  0
    2.2971    1.7871    1.0085 H   0  0  0  0  0  0
    2.6042    2.9446   -1.2512 H   0  0  0  0  0  0
    1.8246    1.5458   -2.0910 H   0  0  0  0  0  0
    1.8058   -0.8237    0.3247 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 40  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
 40 43  1  0  0  0
 40 44  1  0  0  0
 41 45  1  0  0  0
M  END
> <s_m_entry_id>
7809

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34124.4042853259

> <r_psp_Prime_Solv_GB>
-5188.13855957995

> <r_psp_Prime_Coulomb>
-26469.6645444161

> <r_psp_Prime_vdW>
-4057.91761261881

> <r_psp_Prime_Covalent>
4410.18372918784

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2172.47772109265

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.137042818647

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.077077542348

> <r_psp_Prime_Bond_SGB>
49968.7969880258

> <r_psp_Prime_Angle_Covalent>
2221.72022349472

> <r_psp_Prime_Angle_SGB>
-21652.1160191053

> <r_psp_Prime_Torsion_Covalent>
1721.38642815077

> <r_psp_Prime_NB14_LJ>
4237.56279875792

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25560.7012725273

> <r_psp_Prime_NB14_SGB>
-15620.0084591228

> <r_psp_Prime_NBShort_LJ>
-7881.03468383912

> <r_psp_Prime_NBShort_Lipo>
-2172.47772109265

> <r_psp_Prime_NBShort_Elec>
-53047.1218247121

> <r_psp_Prime_NBShort_SGB>
18018.5492969604

> <r_psp_Prime_NBLong_LJ>
-414.445727537613

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.75600776865

> <r_psp_Prime_NBLong_SGB>
-1164.15685135987

> <r_psp_Prime_Self_SGB>
-34739.2035149781

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
733

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtOSF1bQ0BASF0oQzMoRilGKVtDSDJdMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
30.842129

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,31422650-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1704

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.716577103043

> <r_i_glide_ligand_efficiency>
-0.363190712626792

> <r_i_glide_ligand_efficiency_sa>
-1.04762329734146

> <r_i_glide_ligand_efficiency_ln>
-2.08627687841855

> <r_i_glide_gscore>
-8.716577103043

> <r_i_glide_evdw>
-44.369987487793

> <r_i_glide_ecoul>
-1.08653402328491

> <r_i_glide_energy>
-45.4565215110779

> <r_i_glide_einternal>
1.21480667591095

> <r_i_glide_emodel>
-67.2197852997453

> <i_i_glide_confnum>
53

> <i_i_glide_posenum>
98

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
31422650

> <s_rge_R1_s_m_title>
31422650

> <s_rge_R1_s_m_entry_id>
17407

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.740

> <s_rge_R1_s_m_smiles>
[*]N[C@H](C1(F)F)C1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
599

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
740

> <r_rge_R1_r_sd_MW>
93.0753

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.02

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.0531

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
FC1(F)[C@H](C1)N

> <i_rge_R1_i_sd_canvasUID>
681

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
FC1(F)[C@H](C1)N

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
2993c4f5555f6a8fbdb727ea7957c4f3c516f5c09e1e22d82e1509d1

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-44.3066663576246

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.80642920298487

> <r_psp_MMGBSA_dG_Bind_Covalent>
0.599133387071561

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0394377354659809

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.6655601062816

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
27.3293443688235

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.7237170686908

> <r_psp_Lig_Strain_Energy>
2.18850361821103

> <r_psp_Lig_Strain_Coulomb>
0.261929850985378

> <r_psp_Lig_Strain_Covalent>
0.599334255184388

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.00369844229974059

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.122357376806193

> <r_psp_Lig_Strain_vdW>
1.45329533114721

> <r_psp_Ligand_Energy>
15.15342176552

> <r_psp_Ligand_Coulomb>
-5.94230127013817

> <r_psp_Ligand_Covalent>
19.1780699793592

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.28752864888361

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-8.91612358618873

> <r_psp_Ligand_vdW>
12.1213052913713

> <r_psp_Complex_Energy>
-34124.4042853259

> <r_psp_Complex_Coulomb>
-26469.6645444161

> <r_psp_Complex_Covalent>
4410.18372918784

> <r_psp_Complex_Hbond>
-550.137042818647

> <r_psp_Complex_Lipo>
-2172.47772109265

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.13855957995

> <r_psp_Complex_vdW>
-4057.91761261881

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-46.4951699757876

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.06835905401022

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0394377354657536

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.6618616639771

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
27.4517017456319

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.1770123998426

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.84611109823436

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.76916664735154

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.6046183598201

> <r_i_glide_lipo>
-4.56047050294115

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.62251361422106

> <r_i_glide_erotb>
0.847886492001606

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
673

> <s_rge_R1_s_st_Chirality_1>
4_S_6_2_5_7

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
2

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   333.380

> <r_qp_dipole>
     6.175

> <r_qp_SASA>
   629.080

> <r_qp_FOSA>
   316.518

> <r_qp_FISA>
    63.884

> <r_qp_PISA>
   166.897

> <r_qp_WPSA>
    81.781

> <r_qp_volume>
  1078.234

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0353643

> <r_qp_ACxDN^.5/SA>
   0.0056202

> <r_qp_glob>
   0.8083530

> <r_qp_QPpolrz>
    36.022

> <r_qp_QPlogPC16>
     9.747

> <r_qp_QPlogPoct>
    16.406

> <r_qp_QPlogPw>
     7.341

> <r_qp_QPlogPo/w>
     4.300

> <r_qp_QPlogS>
    -5.074

> <r_qp_CIQPlogS>
    -4.109

> <r_qp_QPlogHERG>
    -6.155

> <r_qp_QPPCaco>
   612.329

> <r_qp_QPlogBB>
     0.270

> <r_qp_QPPMDCK>
   903.616

> <r_qp_QPlogKp>
    -3.788

> <r_qp_IP(eV)>
     7.605

> <r_qp_EA(eV)>
     0.347

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.784

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
    81.781

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    60.021

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.000458960455797063

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,31422650
                    3D
 Structure written by MMmdl.
 45 48  0  0  1  0            999 V2000
   -3.3504    1.6605   -0.1074 C   0  0  0  0  0  0
   -2.2596    0.7859   -0.0489 C   0  0  0  0  0  0
   -0.9114    1.2378    0.0632 C   0  0  0  0  0  0
   -0.6875    2.6274    0.1284 C   0  0  0  0  0  0
   -1.7711    3.5012    0.0710 C   0  0  0  0  0  0
   -3.0727    3.0250   -0.0461 C   0  0  0  0  0  0
   -0.0716    0.0576    0.0836 C   0  0  0  0  0  0
   -0.9180   -1.0548    0.0113 C   0  0  0  0  0  0
   -2.2131   -0.5875   -0.0785 N   0  0  0  0  0  0
   -0.5691   -2.4659   -0.0029 C   0  0  0  0  0  0
   -1.6161   -3.3170   -0.0034 N   0  0  0  0  0  0
    0.6067   -2.8342   -0.0086 O   0  0  0  0  0  0
   -1.5475   -4.7806   -0.0054 C   0  0  0  0  0  0
   -2.1489   -5.4062    1.2778 C   0  0  0  0  0  0
   -2.1707   -6.9474    1.2650 C   0  0  0  0  0  0
   -2.8354   -7.5078   -0.0026 C   0  0  0  0  0  0
   -2.1737   -6.9484   -1.2725 C   0  0  0  0  0  0
   -2.1519   -5.4068   -1.2870 C   0  0  0  0  0  0
   -4.3661    1.3033   -0.1954 H   0  0  0  0  0  0
    0.3077    3.0314    0.2233 H   0  0  0  0  0  0
   -1.5978    4.5664    0.1189 H   0  0  0  0  0  0
   -3.8889    3.7316   -0.0880 H   0  0  0  0  0  0
   -3.0011   -1.2140   -0.1516 H   0  0  0  0  0  0
   -2.5461   -2.9262    0.0020 H   0  0  0  0  0  0
   -0.4992   -5.0899   -0.0064 H   0  0  0  0  0  0
   -1.5965   -5.0628    2.1540 H   0  0  0  0  0  0
   -3.1758   -5.0556    1.3971 H   0  0  0  0  0  0
   -1.1485   -7.3231    1.3344 H   0  0  0  0  0  0
   -2.6894   -7.3176    2.1504 H   0  0  0  0  0  0
   -2.7792   -8.5970   -0.0021 H   0  0  0  0  0  0
   -3.8972   -7.2568   -0.0015 H   0  0  0  0  0  0
   -1.1518   -7.3241   -1.3435 H   0  0  0  0  0  0
   -2.6941   -7.3200   -2.1562 H   0  0  0  0  0  0
   -3.1788   -5.0564   -1.4050 H   0  0  0  0  0  0
   -1.6012   -5.0648   -2.1648 H   0  0  0  0  0  0
    1.6974    1.3271   -2.3501 F   0  0  0  0  0  0
    2.3652    1.8321   -1.3118 C   0  0  0  0  0  0
    2.5295    3.1528   -1.3747 F   0  0  0  0  0  0
    2.2156    1.1920    0.0571 C   0  0  2  0  0  0
    3.4917    1.0162   -0.7481 C   0  0  0  0  0  0
    1.3041    0.0636    0.1698 N   0  0  0  0  0  0
    2.2723    1.8173    0.9484 H   0  0  0  0  0  0
    3.7123    0.0462   -1.1952 H   0  0  0  0  0  0
    4.3955    1.5261   -0.4149 H   0  0  0  0  0  0
    1.7952   -0.8121    0.2837 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 40  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
 40 43  1  0  0  0
 40 44  1  0  0  0
 41 45  1  0  0  0
M  END
> <s_m_entry_id>
7769

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34123.7301676589

> <r_psp_Prime_Solv_GB>
-5188.29870335418

> <r_psp_Prime_Coulomb>
-26470.1699129547

> <r_psp_Prime_vdW>
-4057.75428768576

> <r_psp_Prime_Covalent>
4411.22785427403

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2172.34317276168

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.1394111891

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.219552268405

> <r_psp_Prime_Bond_SGB>
49975.4206129348

> <r_psp_Prime_Angle_Covalent>
2222.24503274785

> <r_psp_Prime_Angle_SGB>
-21654.6283190888

> <r_psp_Prime_Torsion_Covalent>
1721.76326925778

> <r_psp_Prime_NB14_LJ>
4237.40313361829

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25557.8005833407

> <r_psp_Prime_NB14_SGB>
-15624.5154384609

> <r_psp_Prime_NBShort_LJ>
-7880.51938060054

> <r_psp_Prime_NBShort_Lipo>
-2172.34317276168

> <r_psp_Prime_NBShort_Elec>
-53046.1744555552

> <r_psp_Prime_NBShort_SGB>
18024.5670559137

> <r_psp_Prime_NBLong_LJ>
-414.638040703515

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.20395925981

> <r_psp_Prime_NBLong_SGB>
-1165.30996891901

> <r_psp_Prime_Self_SGB>
-34743.832645734

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
693

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtOSF1bQ0BIXShDMyhGKUYpW0NIMl0zKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
31.17612

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,31422650-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1705

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.79136285557933

> <r_i_glide_ligand_efficiency>
-0.366306785649139

> <r_i_glide_ligand_efficiency_sa>
-1.05661160728699

> <r_i_glide_ligand_efficiency_ln>
-2.10417654069507

> <r_i_glide_gscore>
-8.79136285557933

> <r_i_glide_evdw>
-44.8038291931152

> <r_i_glide_ecoul>
-1.62197124958038

> <r_i_glide_energy>
-46.4258004426956

> <r_i_glide_einternal>
2.11068677902222

> <r_i_glide_emodel>
-67.4328777998425

> <i_i_glide_confnum>
53

> <i_i_glide_posenum>
310

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
31422650

> <s_rge_R1_s_m_title>
31422650

> <s_rge_R1_s_m_entry_id>
17407

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.740

> <s_rge_R1_s_m_smiles>
[*]N[C@H](C1(F)F)C1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
599

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
740

> <r_rge_R1_r_sd_MW>
93.0753

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.02

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.0531

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
FC1(F)[C@H](C1)N

> <i_rge_R1_i_sd_canvasUID>
681

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
FC1(F)[C@H](C1)N

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
028b0796873ff72cf66927d5e21c0674c65e563ee011115fbc223530

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-44.5563932076257

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.70147649646606

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.43280471108028

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0418061059193633

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.6705104895004

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
26.8049540820803

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.3803589088043

> <r_psp_Lig_Strain_Energy>
2.72854053207234

> <r_psp_Lig_Strain_Coulomb>
-0.291698931144577

> <r_psp_Lig_Strain_Covalent>
1.43300557919313

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0059738402976719

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.00644227832108868

> <r_psp_Lig_Strain_vdW>
1.574817765405

> <r_psp_Ligand_Energy>
16.0772662825149

> <r_psp_Ligand_Coulomb>
-5.55262251518982

> <r_psp_Ligand_Covalent>
19.3885237415408

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.14802993469885

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-8.55187707366987

> <r_psp_Ligand_vdW>
11.9412720645327

> <r_psp_Complex_Energy>
-34123.7301676589

> <r_psp_Complex_Coulomb>
-26470.1699129547

> <r_psp_Complex_Covalent>
4411.22785427403

> <r_psp_Complex_Hbond>
-550.1394111891

> <r_psp_Complex_Lipo>
-2172.34317276168

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.29870335418

> <r_psp_Complex_vdW>
-4057.75428768576

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-47.2849337396401

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.40977756536449

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0418061059191359

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.6764843297933

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
26.7985118037614

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-47.9551766742138

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.85651638365107

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.7847745754766

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.6643894542438

> <r_i_glide_lipo>
-4.53255161993563

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.62321058055248

> <r_i_glide_erotb>
0.847886492001606

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
578

> <s_rge_R1_s_st_Chirality_1>
4_S_6_2_5_7

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
2

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   333.380

> <r_qp_dipole>
     4.512

> <r_qp_SASA>
   626.302

> <r_qp_FOSA>
   329.015

> <r_qp_FISA>
    66.025

> <r_qp_PISA>
   161.988

> <r_qp_WPSA>
    69.274

> <r_qp_volume>
  1074.893

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0189408

> <r_qp_ACxDN^.5/SA>
   0.0056451

> <r_qp_glob>
   0.8102607

> <r_qp_QPpolrz>
    35.842

> <r_qp_QPlogPC16>
     9.776

> <r_qp_QPlogPoct>
    16.064

> <r_qp_QPlogPw>
     7.311

> <r_qp_QPlogPo/w>
     4.211

> <r_qp_QPlogS>
    -4.969

> <r_qp_CIQPlogS>
    -4.109

> <r_qp_QPlogHERG>
    -6.101

> <r_qp_QPPCaco>
   584.365

> <r_qp_QPlogBB>
     0.220

> <r_qp_QPPMDCK>
   733.713

> <r_qp_QPlogKp>
    -3.844

> <r_qp_IP(eV)>
     7.557

> <r_qp_EA(eV)>
     0.282

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.775

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
    69.274

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    60.286

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.000512503918895617

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,31505905
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
   -3.3231   -1.4175    0.0201 C   0  0  0  0  0  0
   -2.1964   -0.5878    0.0094 C   0  0  0  0  0  0
   -0.8697   -1.0998    0.0995 C   0  0  0  0  0  0
   -0.6912   -2.4908    0.1920 C   0  0  0  0  0  0
   -1.8121   -3.3191    0.2025 C   0  0  0  0  0  0
   -3.0976   -2.7905    0.1198 C   0  0  0  0  0  0
    0.0171    0.0333    0.0614 C   0  0  0  0  0  0
   -0.7658    1.1837   -0.0596 C   0  0  0  0  0  0
   -2.0834    0.7821   -0.0868 N   0  0  0  0  0  0
   -0.3857    2.5757   -0.1552 C   0  0  0  0  0  0
    0.9372    2.8056   -0.0570 N   0  0  0  0  0  0
   -1.2279    3.4651   -0.2968 O   0  0  0  0  0  0
    1.5951    4.1107   -0.1285 C   0  0  0  0  0  0
    3.0178    4.0995    0.4816 C   0  0  0  0  0  0
    3.7413    5.4576    0.3914 C   0  0  0  0  0  0
    3.7293    6.0306   -1.0348 C   0  0  0  0  0  0
    2.2962    6.1376   -1.5800 C   0  0  0  0  0  0
    1.5465    4.7922   -1.5222 C   0  0  0  0  0  0
   -4.3259   -1.0219   -0.0492 H   0  0  0  0  0  0
    0.2976   -2.9205    0.2513 H   0  0  0  0  0  0
   -1.6819   -4.3890    0.2737 H   0  0  0  0  0  0
   -3.9429   -3.4631    0.1292 H   0  0  0  0  0  0
   -2.8381    1.4481   -0.1701 H   0  0  0  0  0  0
    1.5508    2.0033   -0.0321 H   0  0  0  0  0  0
    1.0280    4.7715    0.5321 H   0  0  0  0  0  0
    2.9789    3.7802    1.5242 H   0  0  0  0  0  0
    3.6233    3.3639   -0.0508 H   0  0  0  0  0  0
    3.2639    6.1667    1.0697 H   0  0  0  0  0  0
    4.7696    5.3526    0.7395 H   0  0  0  0  0  0
    4.2046    7.0123   -1.0451 H   0  0  0  0  0  0
    4.3253    5.3948   -1.6913 H   0  0  0  0  0  0
    1.7449    6.8822   -1.0036 H   0  0  0  0  0  0
    2.3167    6.5054   -2.6067 H   0  0  0  0  0  0
    2.0004    4.1237   -2.2558 H   0  0  0  0  0  0
    0.5135    4.9487   -1.8358 H   0  0  0  0  0  0
    1.3859   -0.0059    0.1112 O   0  0  0  0  0  0
    1.8978   -0.4485    1.3627 C   0  0  0  0  0  0
    3.4166   -0.2074    1.3776 C   0  0  0  0  0  0
    4.1484   -0.8514    2.5623 C   0  0  0  0  0  0
    4.8195   -1.8219    1.6520 O   0  0  0  0  0  0
    4.2158   -1.1494    0.4670 C   0  0  0  0  0  0
    1.4366    0.1030    2.1854 H   0  0  0  0  0  0
    1.6751   -1.5055    1.5173 H   0  0  0  0  0  0
    3.6291    0.8527    1.2332 H   0  0  0  0  0  0
    4.9122   -0.2357    3.0394 H   0  0  0  0  0  0
    3.5313   -1.4014    3.2744 H   0  0  0  0  0  0
    3.6391   -1.8812   -0.1013 H   0  0  0  0  0  0
    5.0129   -0.6838   -0.1143 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 42  1  0  0  0
 37 43  1  0  0  0
 38 41  1  0  0  0
 38 39  1  0  0  0
 38 44  1  0  0  0
 39 40  1  0  0  0
 39 45  1  0  0  0
 39 46  1  0  0  0
 40 41  1  0  0  0
 41 47  1  0  0  0
 41 48  1  0  0  0
M  END
> <s_m_entry_id>
7436

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34121.8932434897

> <r_psp_Prime_Solv_GB>
-5198.59062895609

> <r_psp_Prime_Coulomb>
-26467.6845572511

> <r_psp_Prime_vdW>
-4058.05011889016

> <r_psp_Prime_Covalent>
4423.00006183188

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2174.07412232705

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.241343909659

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.687161513813

> <r_psp_Prime_Bond_SGB>
49974.3349255759

> <r_psp_Prime_Angle_Covalent>
2225.05722011892

> <r_psp_Prime_Angle_SGB>
-21653.9481532267

> <r_psp_Prime_Torsion_Covalent>
1731.25568019915

> <r_psp_Prime_NB14_LJ>
4238.08585922578

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25547.8052505431

> <r_psp_Prime_NB14_SGB>
-15619.2089711799

> <r_psp_Prime_NBShort_LJ>
-7881.33207065701

> <r_psp_Prime_NBShort_Lipo>
-2174.07412232705

> <r_psp_Prime_NBShort_Elec>
-53032.5815316297

> <r_psp_Prime_NBShort_SGB>
18015.2649734536

> <r_psp_Prime_NBLong_LJ>
-414.803907458934

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.09172383555

> <r_psp_Prime_NBLong_SGB>
-1171.42412782086

> <r_psp_Prime_Self_SGB>
-34743.6092757582

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
360

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIMl0xT1tDSDJdW0NIXTFbQ0gyXU9jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
32.414499

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,31505905-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1706

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-7.57702690574478

> <r_i_glide_ligand_efficiency>
-0.315709454406032

> <r_i_glide_ligand_efficiency_sa>
-0.91066364895346

> <r_i_glide_ligand_efficiency_ln>
-1.81353022565383

> <r_i_glide_gscore>
-7.57702690574478

> <r_i_glide_evdw>
-39.100025177002

> <r_i_glide_ecoul>
-1.24085688591003

> <r_i_glide_energy>
-40.340882062912

> <r_i_glide_einternal>
4.04064607620239

> <r_i_glide_emodel>
-56.7058284874468

> <i_i_glide_confnum>
265

> <i_i_glide_posenum>
336

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
31505905

> <s_rge_R1_s_m_title>
31505905

> <s_rge_R1_s_m_entry_id>
17408

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.741

> <s_rge_R1_s_m_smiles>
[*]OCC1COC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
600

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
741

> <r_rge_R1_r_sd_MW>
88.1051

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
29.46

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.6139

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCC1COC1

> <i_rge_R1_i_sd_canvasUID>
682

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCC1COC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
48f78151f84dcfa2175ffb1aea4e993b441d6a71ba236407d376abe2

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-43.0388664855491

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-2.24138509641853

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.95952828114696

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.143738826477829

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.9249856543138

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
19.9649667288895

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.6532519182856

> <r_psp_Lig_Strain_Energy>
10.1314181389711

> <r_psp_Lig_Strain_Coulomb>
3.18867964018593

> <r_psp_Lig_Strain_Covalent>
6.95972914925982

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.00168950726827188

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.36221612819114

> <r_psp_Lig_Strain_vdW>
1.34691498498477

> <r_psp_Ligand_Energy>
16.3966637296304

> <r_psp_Ligand_Coulomb>
-6.52735821164811

> <r_psp_Ligand_Covalent>
25.6340077293188

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.62450433526025

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.0038153223914

> <r_psp_Ligand_vdW>
10.9183338696113

> <r_psp_Complex_Energy>
-34121.8932434897

> <r_psp_Complex_Coulomb>
-26467.6845572511

> <r_psp_Complex_Covalent>
4423.00006183188

> <r_psp_Complex_Hbond>
-550.241343909659

> <r_psp_Complex_Lipo>
-2174.07412232705

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5198.59062895609

> <r_psp_Complex_vdW>
-4058.05011889016

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-53.1702846244661

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.43006473664718

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.143738826477602

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.9232961470402

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
21.3271828570823

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-47.0001669032749

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.79328610356454

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.68992915534682

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.3011756748871

> <r_i_glide_lipo>
-4.61557771445924

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.84084237026323

> <r_i_glide_erotb>
1.04484523990479

> <r_i_glide_esite>
-0.0243222691904965

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2225

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   328.410

> <r_qp_dipole>
     1.431

> <r_qp_SASA>
   586.436

> <r_qp_FOSA>
   351.855

> <r_qp_FISA>
    62.894

> <r_qp_PISA>
   171.686

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1064.559

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.250

> <r_qp_dip^2/V>
   0.0019232

> <r_qp_ACxDN^.5/SA>
   0.0126606

> <r_qp_glob>
   0.8597878

> <r_qp_QPpolrz>
    34.879

> <r_qp_QPlogPC16>
    10.253

> <r_qp_QPlogPoct>
    16.777

> <r_qp_QPlogPw>
     9.724

> <r_qp_QPlogPo/w>
     3.411

> <r_qp_QPlogS>
    -4.230

> <r_qp_CIQPlogS>
    -4.071

> <r_qp_QPlogHERG>
    -4.620

> <r_qp_QPPCaco>
  2508.847

> <r_qp_QPlogBB>
    -0.305

> <r_qp_QPPMDCK>
  1337.009

> <r_qp_QPlogKp>
    -1.594

> <r_qp_IP(eV)>
     8.491

> <r_qp_EA(eV)>
     0.611

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.271

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    68.264

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.493192659869381

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,31505909
                    3D
 Structure written by MMmdl.
 53 56  0  0  1  0            999 V2000
   -3.7259    1.5863   -0.0617 C   0  0  0  0  0  0
   -2.5830    0.7791   -0.0362 C   0  0  0  0  0  0
   -1.2640    1.3169   -0.0146 C   0  0  0  0  0  0
   -1.1152    2.7159   -0.0177 C   0  0  0  0  0  0
   -2.2511    3.5226   -0.0401 C   0  0  0  0  0  0
   -3.5267    2.9667   -0.0622 C   0  0  0  0  0  0
   -0.3552    0.1952    0.0063 C   0  0  0  0  0  0
   -1.1224   -0.9746   -0.0007 C   0  0  0  0  0  0
   -2.4484   -0.5905   -0.0266 N   0  0  0  0  0  0
   -0.6827   -2.3597    0.0157 C   0  0  0  0  0  0
   -1.6708   -3.2780   -0.0062 N   0  0  0  0  0  0
    0.5149   -2.6489    0.0449 O   0  0  0  0  0  0
   -1.5040   -4.7337   -0.0025 C   0  0  0  0  0  0
   -2.0618   -5.3973    1.2813 C   0  0  0  0  0  0
   -1.9808   -6.9368    1.2690 C   0  0  0  0  0  0
   -2.6052   -7.5418    0.0011 C   0  0  0  0  0  0
   -1.9816   -6.9394   -1.2680 C   0  0  0  0  0  0
   -2.0647   -5.4003   -1.2831 C   0  0  0  0  0  0
   -4.7220    1.1687   -0.0799 H   0  0  0  0  0  0
   -0.1374    3.1718   -0.0025 H   0  0  0  0  0  0
   -2.1407    4.5974   -0.0411 H   0  0  0  0  0  0
   -4.3849    3.6229   -0.0810 H   0  0  0  0  0  0
   -3.1974   -1.2672   -0.0370 H   0  0  0  0  0  0
   -2.6256   -2.9525   -0.0221 H   0  0  0  0  0  0
   -0.4373   -4.9724   -0.0041 H   0  0  0  0  0  0
   -1.5334   -5.0181    2.1573 H   0  0  0  0  0  0
   -3.1096   -5.1161    1.4020 H   0  0  0  0  0  0
   -0.9359   -7.2431    1.3384 H   0  0  0  0  0  0
   -2.4732   -7.3408    2.1545 H   0  0  0  0  0  0
   -2.4745   -8.6246    0.0022 H   0  0  0  0  0  0
   -3.6818   -7.3640    0.0013 H   0  0  0  0  0  0
   -0.9363   -7.2446   -1.3369 H   0  0  0  0  0  0
   -2.4737   -7.3456   -2.1526 H   0  0  0  0  0  0
   -3.1129   -5.1205   -1.4014 H   0  0  0  0  0  0
   -1.5389   -5.0220   -2.1611 H   0  0  0  0  0  0
    2.8624    4.0106    1.0053 C   0  0  0  0  0  0
    2.4577    3.2112   -0.1012 O   0  0  0  0  0  0
    2.6589    1.8017    0.0172 C   0  0  1  0  0  0
    4.1615    1.4467    0.0127 C   0  0  0  0  0  0
    1.7970    1.1219    1.0985 C   0  0  0  0  0  0
    1.1267    0.2531    0.0293 N   0  3  2  0  0  0
    1.8282    1.0777   -1.0553 C   0  0  0  0  0  0
    2.5907    5.0485    0.8128 H   0  0  0  0  0  0
    3.9413    3.9800    1.1567 H   0  0  0  0  0  0
    2.3697    3.7086    1.9297 H   0  0  0  0  0  0
    4.3152    0.3677   -0.0284 H   0  0  0  0  0  0
    4.6640    1.8063    0.9103 H   0  0  0  0  0  0
    4.6647    1.8837   -0.8503 H   0  0  0  0  0  0
    2.3082    0.4599    1.7985 H   0  0  0  0  0  0
    1.0440    1.7399    1.5896 H   0  0  0  0  0  0
    1.0919    1.6776   -1.5928 H   0  0  0  0  0  0
    2.3547    0.3869   -1.7154 H   0  0  0  0  0  0
    1.4990   -0.6866    0.0540 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 38 42  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
 41 42  1  0  0  0
 41 53  1  0  0  0
 42 51  1  0  0  0
 42 52  1  0  0  0
M  CHG  1  41   1
M  END
> <s_m_entry_id>
7981

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34078.4332904048

> <r_psp_Prime_Solv_GB>
-5277.14111643579

> <r_psp_Prime_Coulomb>
-26407.8178773982

> <r_psp_Prime_vdW>
-4002.82697089969

> <r_psp_Prime_Covalent>
4439.88296129659

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2181.89835550933

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.287423925427

> <r_psp_Prime_Packing>
-57.9366159725226

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.880127168956

> <r_psp_Prime_Bond_SGB>
49962.3758036606

> <r_psp_Prime_Angle_Covalent>
2238.09294098761

> <r_psp_Prime_Angle_SGB>
-21649.6535401577

> <r_psp_Prime_Torsion_Covalent>
1733.90989314002

> <r_psp_Prime_NB14_LJ>
4246.70332344289

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25566.1171656623

> <r_psp_Prime_NB14_SGB>
-15622.2929394748

> <r_psp_Prime_NBShort_LJ>
-7833.80709210371

> <r_psp_Prime_NBShort_Lipo>
-2181.89835550933

> <r_psp_Prime_NBShort_Elec>
-53037.5377251616

> <r_psp_Prime_NBShort_SGB>
17991.9300835492

> <r_psp_Prime_NBLong_LJ>
-415.723202238873

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1063.60268210108

> <r_psp_Prime_NBLong_SGB>
-1225.87889726929

> <r_psp_Prime_Self_SGB>
-34733.6216267438

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
905

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oW0NIMl0zKVtDSDJdQzMoW0NIM10pT1tDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_epik_Ionization_Penalty>
  0.0054

> <r_epik_Ionization_Penalty_Charging>
  0.0054

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.1660

> <r_epik_Charging_Adjusted_Penalty>
0.171367892648716

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
44.819511

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,31505909-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1057

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-6.01672785670141

> <r_i_glide_ligand_efficiency>
-0.240669114268056

> <r_i_glide_ligand_efficiency_sa>
-0.703720758404713

> <r_i_glide_ligand_efficiency_ln>
-1.42614480882223

> <r_i_glide_gscore>
-6.18272785670141

> <r_i_glide_evdw>
-10.7858285903931

> <r_i_glide_ecoul>
-1.86809682846069

> <r_i_glide_energy>
-12.6539254188538

> <r_i_glide_einternal>
8.57509136199951

> <r_i_glide_emodel>
-33.9962924507031

> <i_i_glide_confnum>
11

> <i_i_glide_posenum>
152

> <r_i_glide_eff_state_penalty>
0.166

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
31505909

> <s_rge_R1_s_m_title>
31505909

> <s_rge_R1_s_m_entry_id>
16816

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.452

> <s_rge_R1_s_m_smiles>
[*]N(C1)CC1(C)OC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
344

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
452

> <r_rge_R1_r_sd_MW>
101.1469

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
21.26

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.2944

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
COC1(C)CNC1

> <i_rge_R1_i_sd_canvasUID>
396

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
COC1(C)CNC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
2cb351aefa0ba4f5975740c695c512cb9a00d1321f565572345b340f

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-5.24894275565021

> <r_psp_MMGBSA_dG_Bind_Coulomb>
53.0989154724302

> <r_psp_MMGBSA_dG_Bind_Covalent>
18.1538262520762

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.189818842246382

> <r_psp_MMGBSA_dG_Bind_Lipo>
-29.5204053886837

> <r_psp_MMGBSA_dG_Bind_Packing>
-2.09197354531368

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-52.8940364404616

> <r_psp_MMGBSA_dG_Bind_vdW>
8.19454973664779

> <r_psp_Lig_Strain_Energy>
35.5734861563453

> <r_psp_Lig_Strain_Coulomb>
1.22087913283648

> <r_psp_Lig_Strain_Covalent>
18.1540271201921

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.242545422419351

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.124197393253496

> <r_psp_Lig_Strain_vdW>
16.3169279324826

> <r_psp_Ligand_Energy>
22.0666930846898

> <r_psp_Ligand_Coulomb>
-2.00097892766237

> <r_psp_Ligand_Covalent>
31.3226092231004

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.8533177831625

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-17.6952996327375

> <r_psp_Ligand_vdW>
12.2936802051517

> <r_psp_Complex_Energy>
-34078.4332904048

> <r_psp_Complex_Coulomb>
-26407.8178773982

> <r_psp_Complex_Covalent>
4439.88296129659

> <r_psp_Complex_Hbond>
-550.287423925427

> <r_psp_Complex_Lipo>
-2181.89835550933

> <r_psp_Complex_Packing>
-57.9366159725226

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5277.14111643579

> <r_psp_Complex_vdW>
-4002.82697089969

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-40.8224289119389

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
51.8780363395526

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868114916375

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.189818842246154

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-29.2778599662593

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-2.09197354531373

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-53.0182338337127

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-8.12237819583925

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-0.209957710226008

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-0.314936565339012

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-1.24415673121031

> <r_i_glide_lipo>
-4.03916160296944

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.87097049389973

> <r_i_glide_erotb>
0.646774608887065

> <r_i_glide_esite>
-0.0998644149305423

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2458

> <i_qp_#stars>
2

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   341.452

> <r_qp_dipole>
     5.234

> <r_qp_SASA>
   664.817

> <r_qp_FOSA>
   457.630

> <r_qp_FISA>
    55.491

> <r_qp_PISA>
   151.696

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1170.001

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0234101

> <r_qp_ACxDN^.5/SA>
   0.0069135

> <r_qp_glob>
   0.8077074

> <r_qp_QPpolrz>
    40.192

> <r_qp_QPlogPC16>
    11.006

> <r_qp_QPlogPoct>
    17.688

> <r_qp_QPlogPw>
     8.197

> <r_qp_QPlogPo/w>
     4.846

> <r_qp_QPlogS>
    -6.513

> <r_qp_CIQPlogS>
    -5.051

> <r_qp_QPlogHERG>
    -5.367

> <r_qp_QPPCaco>
  2949.009

> <r_qp_QPlogBB>
    -0.184

> <r_qp_QPPMDCK>
  1592.261

> <r_qp_QPlogKp>
    -1.720

> <r_qp_IP(eV)>
     8.440

> <r_qp_EA(eV)>
     0.432

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.948

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    62.881

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00199658641727654

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,31745281
                    3D
 Structure written by MMmdl.
 43 46  0  0  1  0            999 V2000
   -3.3312    1.7355   -0.2213 C   0  0  0  0  0  0
   -2.1880    0.9364   -0.1088 C   0  0  0  0  0  0
   -2.2493   -0.4834   -0.0232 C   0  0  0  0  0  0
   -3.5132   -1.0994   -0.0626 C   0  0  0  0  0  0
   -4.6542   -0.3075   -0.1774 C   0  0  0  0  0  0
   -4.5614    1.0792   -0.2535 C   0  0  0  0  0  0
   -0.8959   -0.9687    0.0879 C   0  0  0  0  0  0
   -0.0543    0.1521    0.0460 C   0  0  0  0  0  0
   -0.8561    1.2714   -0.0518 N   0  0  0  0  0  0
    1.3862    0.2273    0.1924 C   0  0  0  0  0  0
    1.9468    1.3566   -0.2867 N   0  0  0  0  0  0
    2.0307   -0.6888    0.7049 O   0  0  0  0  0  0
    3.3723    1.6896   -0.2492 C   0  0  0  0  0  0
    3.7630    2.7833   -1.2727 C   0  0  0  0  0  0
    5.2550    3.1680   -1.2306 C   0  0  0  0  0  0
    5.7265    3.5142    0.1907 C   0  0  0  0  0  0
    5.4323    2.3660    1.1692 C   0  0  0  0  0  0
    3.9450    1.9611    1.1680 C   0  0  0  0  0  0
   -3.2735    2.8123   -0.2817 H   0  0  0  0  0  0
   -3.6059   -2.1739   -0.0058 H   0  0  0  0  0  0
   -5.6266   -0.7770   -0.2072 H   0  0  0  0  0  0
   -5.4669    1.6618   -0.3403 H   0  0  0  0  0  0
   -0.4685    2.2034   -0.0690 H   0  0  0  0  0  0
    1.3369    2.0800   -0.6371 H   0  0  0  0  0  0
    3.9000    0.7987   -0.6001 H   0  0  0  0  0  0
    3.5026    2.4643   -2.2831 H   0  0  0  0  0  0
    3.1816    3.6834   -1.0655 H   0  0  0  0  0  0
    5.8519    2.3407   -1.6177 H   0  0  0  0  0  0
    5.4390    4.0116   -1.8972 H   0  0  0  0  0  0
    6.7950    3.7335    0.1843 H   0  0  0  0  0  0
    5.2297    4.4238    0.5315 H   0  0  0  0  0  0
    6.0415    1.5005    0.9039 H   0  0  0  0  0  0
    5.7368    2.6515    2.1769 H   0  0  0  0  0  0
    3.3768    2.7722    1.6263 H   0  0  0  0  0  0
    3.8163    1.0864    1.8069 H   0  0  0  0  0  0
   -1.9573   -3.0068    2.0703 F   0  0  0  0  0  0
   -1.0578   -3.2622    1.1475 C   0  0  0  0  0  0
   -0.5204   -2.3783    0.2107 C   0  0  0  0  0  0
    0.4217   -3.0185   -0.6114 C   0  0  0  0  0  0
    0.6020   -4.3590   -0.3039 C   0  0  0  0  0  0
   -0.4001   -4.8622    1.0143 S   0  0  0  0  0  0
    0.9563   -2.5179   -1.4054 H   0  0  0  0  0  0
    1.2665   -5.0620   -0.7842 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 41  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 39 42  1  0  0  0
 40 41  1  0  0  0
 40 43  1  0  0  0
M  END
> <s_m_entry_id>
8034

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34093.7859626171

> <r_psp_Prime_Solv_GB>
-5196.07972082476

> <r_psp_Prime_Coulomb>
-26463.3116881499

> <r_psp_Prime_vdW>
-4036.39939542085

> <r_psp_Prime_Covalent>
4430.29867309491

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.11743580896

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.107987865501

> <r_psp_Prime_Packing>
-58.6605160817013

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.956724809432

> <r_psp_Prime_Bond_SGB>
49964.651787193

> <r_psp_Prime_Angle_Covalent>
2229.19840637539

> <r_psp_Prime_Angle_SGB>
-21647.5169449103

> <r_psp_Prime_Torsion_Covalent>
1733.14354191008

> <r_psp_Prime_NB14_LJ>
4236.50035203121

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25594.8506527145

> <r_psp_Prime_NB14_SGB>
-15631.949301429

> <r_psp_Prime_NBShort_LJ>
-7857.80579719676

> <r_psp_Prime_NBShort_Lipo>
-2179.11743580896

> <r_psp_Prime_NBShort_Elec>
-53073.5897849259

> <r_psp_Prime_NBShort_SGB>
18023.7237944959

> <r_psp_Prime_NBLong_LJ>
-415.093950255303

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1015.4274440615

> <r_psp_Prime_NBLong_SGB>
-1169.25446355427

> <r_psp_Prime_Self_SGB>
-34735.7345926201

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
958

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKGMzRilbY0hdW2NIXXMzKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
36.952185

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,31745281-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1707

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-7.78293546058688

> <r_i_glide_ligand_efficiency>
-0.324288977524453

> <r_i_glide_ligand_efficiency_sa>
-0.935411275989214

> <r_i_glide_ligand_efficiency_ln>
-1.86281359135546

> <r_i_glide_gscore>
-7.78293546058688

> <r_i_glide_evdw>
-30.4892864227295

> <r_i_glide_ecoul>
-0.0975253582000732

> <r_i_glide_energy>
-30.5868117809296

> <r_i_glide_einternal>
17.5223178863525

> <r_i_glide_emodel>
-23.8446510288745

> <i_i_glide_confnum>
37

> <i_i_glide_posenum>
185

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
31745281

> <s_rge_R1_s_m_title>
31745281

> <s_rge_R1_s_m_entry_id>
17409

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.742

> <s_rge_R1_s_m_smiles>
[*]c1c(F)scc1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
601

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
742

> <r_rge_R1_r_sd_MW>
102.13

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
28.24

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.7169

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Fc1cccs1

> <i_rge_R1_i_sd_canvasUID>
683

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Fc1cccs1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
4977b7c966426814cc4fb17c69161c4827c1ae9ef54623a2b4c8b168

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-30.9615122707837

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-9.81258522654025

> <r_psp_MMGBSA_dG_Bind_Covalent>
13.1076951807881

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0103827823204483

> <r_psp_MMGBSA_dG_Bind_Lipo>
-27.0936221695142

> <r_psp_MMGBSA_dG_Bind_Packing>
-2.81587365449242

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
19.3496681810839

> <r_psp_MMGBSA_dG_Bind_vdW>
-23.6864117997006

> <r_psp_Lig_Strain_Energy>
11.9923678945171

> <r_psp_Lig_Strain_Coulomb>
-2.84273274769881

> <r_psp_Lig_Strain_Covalent>
13.1078960489024

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.314792978181716

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
1.37811899913501

> <r_psp_Lig_Strain_vdW>
0.663878572360176

> <r_psp_Ligand_Energy>
32.4265903874535

> <r_psp_Ligand_Coulomb>
5.41671101962717

> <r_psp_Ligand_Covalent>
26.7844520927073

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.49918130196103

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-8.877608643258

> <r_psp_Ligand_vdW>
10.6022172203381

> <r_psp_Complex_Energy>
-34093.7859626171

> <r_psp_Complex_Coulomb>
-26463.3116881499

> <r_psp_Complex_Covalent>
4430.29867309491

> <r_psp_Complex_Hbond>
-550.107987865501

> <r_psp_Complex_Lipo>
-2179.11743580896

> <r_psp_Complex_Packing>
-58.6605160817013

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5196.07972082476

> <r_psp_Complex_vdW>
-4036.39939542085

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-42.9538801652452

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.96985247888006

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0103827823202209

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.7788291913275

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-2.81587365449247

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
17.9715491819506

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-24.3502903720655

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.29006301128265

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.93509451692398

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-7.41051061762056

> <r_i_glide_lipo>
-4.91617056936944

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.97452631378643

> <r_i_glide_erotb>
0.646854547435477

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2070

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   342.430

> <r_qp_dipole>
     7.625

> <r_qp_SASA>
   624.524

> <r_qp_FOSA>
   239.789

> <r_qp_FISA>
    46.699

> <r_qp_PISA>
   250.523

> <r_qp_WPSA>
    87.512

> <r_qp_volume>
  1076.020

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0540388

> <r_qp_ACxDN^.5/SA>
   0.0056612

> <r_qp_glob>
   0.8131349

> <r_qp_QPpolrz>
    38.017

> <r_qp_QPlogPC16>
    10.889

> <r_qp_QPlogPoct>
    17.523

> <r_qp_QPlogPw>
     8.225

> <r_qp_QPlogPo/w>
     5.053

> <r_qp_QPlogS>
    -6.561

> <r_qp_CIQPlogS>
    -5.837

> <r_qp_QPlogHERG>
    -5.750

> <r_qp_QPPCaco>
  3573.160

> <r_qp_QPlogBB>
     0.187

> <r_qp_QPPMDCK>
  5909.182

> <r_qp_QPlogKp>
    -1.306

> <r_qp_IP(eV)>
     8.369

> <r_qp_EA(eV)>
     0.645

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.864

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
    33.503

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    47.506

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00465003624578678

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,31745289
                    3D
 Structure written by MMmdl.
 49 52  0  0  1  0            999 V2000
   -3.2875    1.7432    0.3167 C   0  0  0  0  0  0
   -2.2332    0.8305    0.1997 C   0  0  0  0  0  0
   -0.8686    1.2353    0.1620 C   0  0  0  0  0  0
   -0.5774    2.6078    0.2580 C   0  0  0  0  0  0
   -1.6242    3.5199    0.3774 C   0  0  0  0  0  0
   -2.9489    3.0935    0.4046 C   0  0  0  0  0  0
   -0.0683    0.0439    0.0300 C   0  0  0  0  0  0
   -0.9524   -1.0443    0.0187 C   0  0  0  0  0  0
   -2.2347   -0.5408    0.0982 N   0  0  0  0  0  0
   -0.6689   -2.4541   -0.1628 C   0  0  0  0  0  0
   -1.6269   -3.2881    0.2906 N   0  0  0  0  0  0
    0.3822   -2.8390   -0.6774 O   0  0  0  0  0  0
   -1.5879   -4.7506    0.2294 C   0  0  0  0  0  0
   -2.5563   -5.4227    1.2324 C   0  0  0  0  0  0
   -2.5397   -6.9626    1.1716 C   0  0  0  0  0  0
   -2.7347   -7.4904   -0.2588 C   0  0  0  0  0  0
   -1.6922   -6.8951   -1.2187 C   0  0  0  0  0  0
   -1.6885   -5.3535   -1.1977 C   0  0  0  0  0  0
   -4.3196    1.4260    0.3414 H   0  0  0  0  0  0
    0.4441    2.9574    0.2429 H   0  0  0  0  0  0
   -1.4045    4.5750    0.4509 H   0  0  0  0  0  0
   -3.7351    3.8285    0.4982 H   0  0  0  0  0  0
   -3.0448   -1.1428    0.0762 H   0  0  0  0  0  0
   -2.4831   -2.8856    0.6415 H   0  0  0  0  0  0
   -0.5956   -5.0383    0.5868 H   0  0  0  0  0  0
   -2.3292   -5.1003    2.2498 H   0  0  0  0  0  0
   -3.5732   -5.0914    1.0155 H   0  0  0  0  0  0
   -1.5901   -7.3290    1.5655 H   0  0  0  0  0  0
   -3.3137   -7.3670    1.8250 H   0  0  0  0  0  0
   -2.6673   -8.5790   -0.2659 H   0  0  0  0  0  0
   -3.7386   -7.2437   -0.6079 H   0  0  0  0  0  0
   -0.7010   -7.2607   -0.9460 H   0  0  0  0  0  0
   -1.8765   -7.2507   -2.2332 H   0  0  0  0  0  0
   -2.6147   -5.0090   -1.6604 H   0  0  0  0  0  0
   -0.8711   -4.9941   -1.8240 H   0  0  0  0  0  0
    1.7805    1.6299   -2.1121 C   0  0  0  0  0  0
    2.2015    0.7372   -0.9666 C   0  0  0  0  0  0
    1.3928    0.0200   -0.0564 C   0  0  0  0  0  0
    2.1005   -0.7242    0.7693 N   0  0  0  0  0  0
    3.3698   -0.5425    0.4018 N   0  0  0  0  0  0
    4.4230   -1.2744    1.0818 C   0  0  0  0  0  0
    3.4840    0.3112   -0.6595 C   0  0  0  0  0  0
    0.7925    1.3666   -2.4912 H   0  0  0  0  0  0
    2.4605    1.5389   -2.9594 H   0  0  0  0  0  0
    1.7590    2.6808   -1.8242 H   0  0  0  0  0  0
    5.3987   -0.9179    0.7492 H   0  0  0  0  0  0
    4.3318   -2.3365    0.8513 H   0  0  0  0  0  0
    4.3380   -1.1261    2.1592 H   0  0  0  0  0  0
    4.4463    0.5347   -1.0963 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 42  2  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 41 46  1  0  0  0
 41 47  1  0  0  0
 41 48  1  0  0  0
 42 49  1  0  0  0
M  END
> <s_m_entry_id>
7859

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34132.5729301626

> <r_psp_Prime_Solv_GB>
-5189.04772163045

> <r_psp_Prime_Coulomb>
-26477.3137622631

> <r_psp_Prime_vdW>
-4061.37336889365

> <r_psp_Prime_Covalent>
4419.12748848236

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.61459293253

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.098438937642

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.762130977149

> <r_psp_Prime_Bond_SGB>
49967.1240719685

> <r_psp_Prime_Angle_Covalent>
2225.30063973416

> <r_psp_Prime_Angle_SGB>
-21655.7291464349

> <r_psp_Prime_Torsion_Covalent>
1725.06471777105

> <r_psp_Prime_NB14_LJ>
4236.86040069112

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25557.7367701535

> <r_psp_Prime_NB14_SGB>
-15619.4413138516

> <r_psp_Prime_NBShort_LJ>
-7883.15292839651

> <r_psp_Prime_NBShort_Lipo>
-2177.61459293253

> <r_psp_Prime_NBShort_Elec>
-53053.7721542568

> <r_psp_Prime_NBShort_SGB>
18018.8649902599

> <r_psp_Prime_NBLong_LJ>
-415.080841188269

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.72162184018

> <r_psp_Prime_NBLong_SGB>
-1162.62893597482

> <r_psp_Prime_Self_SGB>
-34737.2373875975

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
783

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKGMzW0NIM10pbm4oW0NIM10pW2NIXTMpYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0001

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0001

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
31.059937

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,31745289-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1064

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-7.99517527339825

> <r_i_glide_ligand_efficiency>
-0.31980701093593

> <r_i_glide_ligand_efficiency_sa>
-0.935121371778149

> <r_i_glide_ligand_efficiency_ln>
-1.89509613586411

> <r_i_glide_gscore>
-7.99517527339825

> <r_i_glide_evdw>
-44.1955947875977

> <r_i_glide_ecoul>
0.838647603988647

> <r_i_glide_energy>
-43.356947183609

> <r_i_glide_einternal>
1.31480062007904

> <r_i_glide_emodel>
-62.8060934750601

> <i_i_glide_confnum>
30

> <i_i_glide_posenum>
17

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
31745289

> <s_rge_R1_s_m_title>
31745289

> <s_rge_R1_s_m_entry_id>
16820

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.454

> <s_rge_R1_s_m_smiles>
[*]c1c(C)cn(n1)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
346

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
454

> <r_rge_R1_r_sd_MW>
96.1304

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
17.82

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.4955

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1cnn(C)c1

> <i_rge_R1_i_sd_canvasUID>
398

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1cnn(C)c1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
50d48bf731248f07ac7171d9d00ea1503dd5c0ea47f85116438735ac

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-37.3361902399047

> <r_psp_MMGBSA_dG_Bind_Coulomb>
2.262549849067

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.55370585284618

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.000833854460893235

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.102026952356

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.6233473284337

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.6729324633507

> <r_psp_Lig_Strain_Energy>
5.90729355770316

> <r_psp_Lig_Strain_Coulomb>
-1.09482043192176

> <r_psp_Lig_Strain_Covalent>
4.55390672095926

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0555121976657322

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.562383709792215

> <r_psp_Lig_Strain_vdW>
1.9413357565392

> <r_psp_Ligand_Energy>
0.0143008111300418

> <r_psp_Ligand_Coulomb>
-20.6604981691755

> <r_psp_Ligand_Covalent>
24.1672568080993

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.98793364269018

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.1192885962899

> <r_psp_Ligand_vdW>
9.61476441118632

> <r_psp_Complex_Energy>
-34132.5729301626

> <r_psp_Complex_Coulomb>
-26477.3137622631

> <r_psp_Complex_Covalent>
4419.12748848236

> <r_psp_Complex_Hbond>
-550.098438937642

> <r_psp_Complex_Lipo>
-2177.61459293253

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.04772163045

> <r_psp_Complex_vdW>
-4061.37336889365

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-43.2434837975525

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
3.35737028094809

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.000833854460665862

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.0465147546852

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.0609636186427

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.6142682198947

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.49344760959619

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.24017141439428

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.8497959621912

> <r_i_glide_lipo>
-4.17673833894443

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.40189863272577

> <r_i_glide_erotb>
0.667444297053534

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1848

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   336.436

> <r_qp_dipole>
     3.281

> <r_qp_SASA>
   659.872

> <r_qp_FOSA>
   399.563

> <r_qp_FISA>
    59.458

> <r_qp_PISA>
   200.850

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1149.165

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0093675

> <r_qp_ACxDN^.5/SA>
   0.0085727

> <r_qp_glob>
   0.8040696

> <r_qp_QPpolrz>
    40.469

> <r_qp_QPlogPC16>
    11.181

> <r_qp_QPlogPoct>
    18.110

> <r_qp_QPlogPw>
     9.506

> <r_qp_QPlogPo/w>
     4.448

> <r_qp_QPlogS>
    -6.355

> <r_qp_CIQPlogS>
    -5.173

> <r_qp_QPlogHERG>
    -5.660

> <r_qp_QPPCaco>
  2704.311

> <r_qp_QPlogBB>
    -0.170

> <r_qp_QPPMDCK>
  1449.947

> <r_qp_QPlogKp>
    -1.716

> <r_qp_IP(eV)>
     8.131

> <r_qp_EA(eV)>
     0.279

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.801

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    64.022

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00285527385857061

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,32176285
                    3D
 Structure written by MMmdl.
 53 55  0  0  1  0            999 V2000
   -3.2337   -1.7046    0.1156 C   0  0  0  0  0  0
   -2.1989   -0.7649    0.0528 C   0  0  0  0  0  0
   -0.8246   -1.1366   -0.0237 C   0  0  0  0  0  0
   -0.5101   -2.5089   -0.0388 C   0  0  0  0  0  0
   -1.5381   -3.4472    0.0256 C   0  0  0  0  0  0
   -2.8693   -3.0503    0.1012 C   0  0  0  0  0  0
   -0.0559    0.0885   -0.0719 C   0  0  0  0  0  0
   -0.9675    1.1495   -0.0205 C   0  0  0  0  0  0
   -2.2354    0.6098    0.0413 N   0  0  0  0  0  0
   -0.7089    2.5733   -0.1088 C   0  0  0  0  0  0
   -1.7209    3.3659    0.2997 N   0  0  0  0  0  0
    0.3741    3.0039   -0.5085 O   0  0  0  0  0  0
   -1.7080    4.8304    0.3084 C   0  0  0  0  0  0
   -1.7084    5.4958   -1.0941 C   0  0  0  0  0  0
   -1.7376    7.0364   -1.0468 C   0  0  0  0  0  0
   -2.8624    7.5728   -0.1467 C   0  0  0  0  0  0
   -2.7711    6.9827    1.2697 C   0  0  0  0  0  0
   -2.7647    5.4413    1.2605 C   0  0  0  0  0  0
   -4.2716   -1.4106    0.1716 H   0  0  0  0  0  0
    0.5141   -2.8442   -0.0968 H   0  0  0  0  0  0
   -1.2983   -4.5006    0.0163 H   0  0  0  0  0  0
   -3.6402   -3.8056    0.1489 H   0  0  0  0  0  0
   -3.0607    1.1906    0.0653 H   0  0  0  0  0  0
   -2.5959    2.9322    0.5532 H   0  0  0  0  0  0
   -0.7528    5.1177    0.7557 H   0  0  0  0  0  0
   -0.8386    5.1763   -1.6695 H   0  0  0  0  0  0
   -2.5895    5.1592   -1.6427 H   0  0  0  0  0  0
   -0.7772    7.4026   -0.6805 H   0  0  0  0  0  0
   -1.8479    7.4353   -2.0559 H   0  0  0  0  0  0
   -2.8138    8.6613   -0.0999 H   0  0  0  0  0  0
   -3.8314    7.3283   -0.5847 H   0  0  0  0  0  0
   -1.8621    7.3439    1.7535 H   0  0  0  0  0  0
   -3.6012    7.3457    1.8773 H   0  0  0  0  0  0
   -3.7555    5.1052    0.9502 H   0  0  0  0  0  0
   -2.6114    5.0765    2.2773 H   0  0  0  0  0  0
    1.5668    0.9798    2.2026 C   0  0  0  0  0  0
    2.1774    0.1159    1.0635 C   0  0  0  0  0  0
    3.5887    0.7087    0.7974 C   0  0  0  0  0  0
    2.3449   -1.3261    1.6025 C   0  0  0  0  0  0
    1.3261    0.1439   -0.1574 N   0  0  0  0  0  0
    1.8900   -0.4494   -1.3741 C   0  0  0  0  0  0
    2.1938    0.9741    3.0954 H   0  0  0  0  0  0
    0.5855    0.6177    2.5123 H   0  0  0  0  0  0
    1.4519    2.0216    1.9016 H   0  0  0  0  0  0
    3.5277    1.6823    0.3082 H   0  0  0  0  0  0
    4.2073    0.0616    0.1755 H   0  0  0  0  0  0
    4.1481    0.8498    1.7235 H   0  0  0  0  0  0
    3.0048   -1.3540    2.4709 H   0  0  0  0  0  0
    2.7744   -1.9938    0.8548 H   0  0  0  0  0  0
    1.3921   -1.7520    1.9179 H   0  0  0  0  0  0
    1.4097   -0.0510   -2.2688 H   0  0  0  0  0  0
    1.8679   -1.5383   -1.3486 H   0  0  0  0  0  0
    2.9407   -0.1966   -1.4919 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 38 45  1  0  0  0
 38 46  1  0  0  0
 38 47  1  0  0  0
 39 48  1  0  0  0
 39 49  1  0  0  0
 39 50  1  0  0  0
 40 41  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
 41 53  1  0  0  0
M  END
> <s_m_entry_id>
7741

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34112.6739433387

> <r_psp_Prime_Solv_GB>
-5192.75440134037

> <r_psp_Prime_Coulomb>
-26493.6849950321

> <r_psp_Prime_vdW>
-4035.80722495869

> <r_psp_Prime_Covalent>
4432.90416343408

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.94070022429

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.138251229757

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
469.941260803353

> <r_psp_Prime_Bond_SGB>
49969.4681901776

> <r_psp_Prime_Angle_Covalent>
2232.88294210405

> <r_psp_Prime_Angle_SGB>
-21657.9550254029

> <r_psp_Prime_Torsion_Covalent>
1730.07996052669

> <r_psp_Prime_NB14_LJ>
4242.18718576062

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25529.072294967

> <r_psp_Prime_NB14_SGB>
-15615.0113246005

> <r_psp_Prime_NBShort_LJ>
-7863.23060329575

> <r_psp_Prime_NBShort_Lipo>
-2176.94070022429

> <r_psp_Prime_NBShort_Elec>
-53039.9383366111

> <r_psp_Prime_NBShort_SGB>
18017.5882526023

> <r_psp_Prime_NBLong_LJ>
-414.763807423555

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.181046612

> <r_psp_Prime_NBLong_SGB>
-1168.0830724111

> <r_psp_Prime_Self_SGB>
-34738.7614217058

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
665

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oW0NIM10pQyhbQ0gzXSkoW0NIM10pW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0248

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0248

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
40.901034

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,32176285-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2379

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-6.05579879684783

> <r_i_glide_ligand_efficiency>
-0.25232494986866

> <r_i_glide_ligand_efficiency_sa>
-0.727831100280797

> <r_i_glide_ligand_efficiency_ln>
-1.44943053458541

> <r_i_glide_gscore>
-6.05579879684783

> <r_i_glide_evdw>
-29.2425537109375

> <r_i_glide_ecoul>
-0.400591135025024

> <r_i_glide_energy>
-29.6431448459625

> <r_i_glide_einternal>
6.67572641372681

> <r_i_glide_emodel>
-27.6140505845259

> <i_i_glide_confnum>
77

> <i_i_glide_posenum>
376

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
32176285

> <s_rge_R1_s_m_title>
32176285

> <s_rge_R1_s_m_entry_id>
17950

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.986

> <s_rge_R1_s_m_smiles>
[*]N(C)C(C)(C)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
814

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
986

> <r_rge_R1_r_sd_MW>
87.1634

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
12.03

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.7155

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(C)(C)NC

> <i_rge_R1_i_sd_canvasUID>
927

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(C)(C)NC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
101dbc84bceb34723da258048165a5e9626e20eb10f97c9fcbbf487a

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-22.8581911488945

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-2.67243088519172

> <r_psp_MMGBSA_dG_Bind_Covalent>
8.60379528209432

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0406461465759094

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.3742438777249

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
20.5072119566275

> <r_psp_MMGBSA_dG_Bind_vdW>
-25.881877478032

> <r_psp_Lig_Strain_Energy>
19.7525907636593

> <r_psp_Lig_Strain_Coulomb>
2.63273946179493

> <r_psp_Lig_Strain_Covalent>
8.60399615020778

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.869814925050918

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.719230801276382

> <r_psp_Lig_Strain_vdW>
8.36527102788203

> <r_psp_Ligand_Energy>
5.43528854403823

> <r_psp_Ligand_Coulomb>
-32.0967502038868

> <r_psp_Ligand_Covalent>
33.893842330581

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-3.04182400908288

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-6.70983293440851

> <r_psp_Ligand_vdW>
13.3898533608355

> <r_psp_Complex_Energy>
-34112.6739433387

> <r_psp_Complex_Coulomb>
-26493.6849950321

> <r_psp_Complex_Covalent>
4432.90416343408

> <r_psp_Complex_Hbond>
-550.138251229757

> <r_psp_Complex_Lipo>
-2176.94070022429

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5192.75440134037

> <r_psp_Complex_vdW>
-4035.80722495869

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-42.6107819125027

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.30517034702643

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.040646146575682

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.2440588027712

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
21.2264427579057

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-34.2471485059186

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-0.952424631203939

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.42863694680591

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-5.47101403597544

> <r_i_glide_lipo>
-4.37372201337771

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-0.859965993020473

> <r_i_glide_erotb>
0.700105565350973

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2457

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   327.469

> <r_qp_dipole>
     5.742

> <r_qp_SASA>
   631.551

> <r_qp_FOSA>
   446.360

> <r_qp_FISA>
    37.015

> <r_qp_PISA>
   148.176

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1135.960

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0290282

> <r_qp_ACxDN^.5/SA>
   0.0078374

> <r_qp_glob>
   0.8336785

> <r_qp_QPpolrz>
    38.154

> <r_qp_QPlogPC16>
    10.527

> <r_qp_QPlogPoct>
    17.147

> <r_qp_QPlogPw>
     7.993

> <r_qp_QPlogPo/w>
     4.140

> <r_qp_QPlogS>
    -4.462

> <r_qp_CIQPlogS>
    -3.825

> <r_qp_QPlogHERG>
    -5.656

> <r_qp_QPPCaco>
  1100.999

> <r_qp_QPlogBB>
     0.366

> <r_qp_QPPMDCK>
   607.291

> <r_qp_QPlogKp>
    -3.358

> <r_qp_IP(eV)>
     8.063

> <r_qp_EA(eV)>
     0.371

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.780

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    49.398

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00495310156924558

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,32176285
                    3D
 Structure written by MMmdl.
 54 56  0  0  1  0            999 V2000
   -1.7391    4.5470    1.6364 C   0  0  0  0  0  0
   -1.3426    3.5497    0.7385 C   0  0  0  0  0  0
   -0.8591    2.2809    1.1626 C   0  0  0  0  0  0
   -0.7947    2.0230    2.5438 C   0  0  0  0  0  0
   -1.1890    3.0119    3.4429 C   0  0  0  0  0  0
   -1.6481    4.2470    2.9953 C   0  0  0  0  0  0
   -0.5299    1.5146   -0.0156 C   0  0  0  0  0  0
   -0.8508    2.3254   -1.1179 C   0  0  0  0  0  0
   -1.3228    3.5290   -0.6338 N   0  0  0  0  0  0
   -0.7379    2.0323   -2.5377 C   0  0  0  0  0  0
   -1.1069    3.0303   -3.3679 N   0  0  0  0  0  0
   -0.3319    0.9418   -2.9408 O   0  0  0  0  0  0
   -1.0468    2.9898   -4.8310 C   0  0  0  0  0  0
   -1.9867    4.0179   -5.5061 C   0  0  0  0  0  0
   -1.9152    4.0026   -7.0460 C   0  0  0  0  0  0
   -0.4719    4.1146   -7.5633 C   0  0  0  0  0  0
    0.4218    3.0171   -6.9637 C   0  0  0  0  0  0
    0.3881    3.0116   -5.4229 C   0  0  0  0  0  0
   -2.1030    5.5077    1.3027 H   0  0  0  0  0  0
   -0.4452    1.0706    2.9133 H   0  0  0  0  0  0
   -1.1389    2.8169    4.5044 H   0  0  0  0  0  0
   -1.9465    4.9905    3.7201 H   0  0  0  0  0  0
   -1.6145    4.2738   -1.2497 H   0  0  0  0  0  0
   -1.3702    3.9176   -2.9657 H   0  0  0  0  0  0
   -1.4611    2.0218   -5.1253 H   0  0  0  0  0  0
   -3.0181    3.8485   -5.1929 H   0  0  0  0  0  0
   -1.7150    5.0201   -5.1699 H   0  0  0  0  0  0
   -2.3620    3.0795   -7.4187 H   0  0  0  0  0  0
   -2.5183    4.8152   -7.4528 H   0  0  0  0  0  0
   -0.4611    4.0493   -8.6519 H   0  0  0  0  0  0
   -0.0668    5.0960   -7.3120 H   0  0  0  0  0  0
    0.0966    2.0437   -7.3345 H   0  0  0  0  0  0
    1.4479    3.1445   -7.3107 H   0  0  0  0  0  0
    0.8988    3.9101   -5.0729 H   0  0  0  0  0  0
    0.9651    2.1607   -5.0589 H   0  0  0  0  0  0
    0.0342    0.0915    0.0136 C   0  0  0  0  0  0
    1.5882   -0.0338    0.1027 C   0  0  0  0  0  0
    2.1505    0.6269    1.3847 C   0  0  0  0  0  0
    1.9854   -1.5283    0.0453 C   0  0  0  0  0  0
    2.1880    0.6838   -1.1329 N   0  3  0  0  0  0
    3.7148    0.6775   -1.3237 C   0  0  0  0  0  0
   -0.4081   -0.4436    0.8555 H   0  0  0  0  0  0
   -0.3214   -0.4665   -0.8531 H   0  0  0  0  0  0
    1.6864    0.2043    2.2761 H   0  0  0  0  0  0
    1.9752    1.7032    1.4050 H   0  0  0  0  0  0
    3.2238    0.4707    1.4941 H   0  0  0  0  0  0
    1.5148   -2.0877    0.8549 H   0  0  0  0  0  0
    3.0602   -1.6787    0.1496 H   0  0  0  0  0  0
    1.6752   -1.9967   -0.8903 H   0  0  0  0  0  0
    3.8964    1.2383   -2.2406 H   0  0  0  0  0  0
    4.0403   -0.3569   -1.4291 H   0  0  0  0  0  0
    4.1675    1.1737   -0.4661 H   0  0  0  0  0  0
    1.7698    0.2718   -1.9556 H   0  0  0  0  0  0
    1.8820    1.6459   -1.1014 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 38 44  1  0  0  0
 38 45  1  0  0  0
 38 46  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 39 49  1  0  0  0
 40 41  1  0  0  0
 40 53  1  0  0  0
 40 54  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
M  CHG  1  40   1
M  END
> <s_m_entry_id>
7667

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34125.2989424653

> <r_psp_Prime_Solv_GB>
-5299.69064864174

> <r_psp_Prime_Coulomb>
-26390.383047275

> <r_psp_Prime_vdW>
-4031.86439404017

> <r_psp_Prime_Covalent>
4427.07241554867

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2181.68513590543

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.224240764915

> <r_psp_Prime_Packing>
-58.1159998263621

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.965357931238

> <r_psp_Prime_Bond_SGB>
49960.3459785758

> <r_psp_Prime_Angle_Covalent>
2232.77503266195

> <r_psp_Prime_Angle_SGB>
-21649.9914988331

> <r_psp_Prime_Torsion_Covalent>
1727.33202495548

> <r_psp_Prime_NB14_LJ>
4242.19549472067

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25565.12680411

> <r_psp_Prime_NB14_SGB>
-15622.2817873662

> <r_psp_Prime_NBShort_LJ>
-7858.58849811604

> <r_psp_Prime_NBShort_Lipo>
-2181.68513590543

> <r_psp_Prime_NBShort_Elec>
-53032.05484532

> <r_psp_Prime_NBShort_SGB>
17987.1664295724

> <r_psp_Prime_NBLong_LJ>
-415.471390644807

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1076.54499393502

> <r_psp_Prime_NBLong_SGB>
-1243.63678070937

> <r_psp_Prime_Self_SGB>
-34731.2929898812

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
591

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdQyhbQ0gzXSkoW0NIM10pW05IXVtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0007

> <r_epik_Ionization_Penalty_Charging>
  0.0007

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.00066983340698261

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
37.998986

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,32176285-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2378

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-6.71722847004445

> <r_i_glide_ligand_efficiency>
-0.279884519585185

> <r_i_glide_ligand_efficiency_sa>
-0.807326655359615

> <r_i_glide_ligand_efficiency_ln>
-1.60774100641136

> <r_i_glide_gscore>
-6.71722847004445

> <r_i_glide_evdw>
-24.81858253479

> <r_i_glide_ecoul>
-0.962901294231415

> <r_i_glide_energy>
-25.7814838290215

> <r_i_glide_einternal>
4.46345663070679

> <r_i_glide_emodel>
-29.1830766066521

> <i_i_glide_confnum>
59

> <i_i_glide_posenum>
38

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
32176285

> <s_rge_R1_s_m_title>
32176285

> <s_rge_R1_s_m_entry_id>
17949

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.986

> <s_rge_R1_s_m_smiles>
[*]CC(C)(C)NC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
814

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
986

> <r_rge_R1_r_sd_MW>
87.1634

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
12.03

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.7155

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(C)(C)NC

> <i_rge_R1_i_sd_canvasUID>
927

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(C)(C)NC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
a3deb2d6b62276bb99fc59d51b7ba2eeebf29c5a81b7574aff155387

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-41.5063911112375

> <r_psp_MMGBSA_dG_Bind_Coulomb>
73.8863169713186

> <r_psp_MMGBSA_dG_Bind_Covalent>
12.2747765465356

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.126635681734456

> <r_psp_MMGBSA_dG_Bind_Lipo>
-28.7059177307951

> <r_psp_MMGBSA_dG_Bind_Packing>
-2.27135739915325

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-75.8626431050398

> <r_psp_MMGBSA_dG_Bind_vdW>
-20.7009307122676

> <r_psp_Lig_Strain_Energy>
18.7021808412124

> <r_psp_Lig_Strain_Coulomb>
1.25438772886697

> <r_psp_Lig_Strain_Covalent>
12.2749774146487

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.198019229119156

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.826753293888373

> <r_psp_Lig_Strain_vdW>
6.1975882207043

> <r_psp_Ligand_Energy>
11.4584893796949

> <r_psp_Ligand_Coulomb>
-5.35355030335766

> <r_psp_Ligand_Covalent>
24.3911131807279

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.4545858371523

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-17.2762251741064

> <r_psp_Ligand_vdW>
12.1517375135834

> <r_psp_Complex_Energy>
-34125.2989424653

> <r_psp_Complex_Coulomb>
-26390.383047275

> <r_psp_Complex_Covalent>
4427.07241554867

> <r_psp_Complex_Hbond>
-550.224240764915

> <r_psp_Complex_Lipo>
-2181.68513590543

> <r_psp_Complex_Packing>
-58.1159998263621

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5299.69064864174

> <r_psp_Complex_vdW>
-4031.86439404017

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-60.2085719524039

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
72.6319292424123

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.126635681734228

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-28.5078985016708

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-2.2713573991533

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-75.035889811149

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-26.8985189329765

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.72943296296823

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.59414944445234

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.93438399710155

> <r_i_glide_lipo>
-4.26380910852877

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.92682597892809

> <r_i_glide_erotb>
0.870394199047511

> <r_i_glide_esite>
-0.0116232607608871

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2420

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   327.469

> <r_qp_dipole>
     6.468

> <r_qp_SASA>
   645.125

> <r_qp_FOSA>
   435.993

> <r_qp_FISA>
    47.308

> <r_qp_PISA>
   161.823

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1150.657

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0363600

> <r_qp_ACxDN^.5/SA>
   0.0093969

> <r_qp_glob>
   0.8231620

> <r_qp_QPpolrz>
    38.230

> <r_qp_QPlogPC16>
    11.056

> <r_qp_QPlogPoct>
    18.733

> <r_qp_QPlogPw>
     9.433

> <r_qp_QPlogPo/w>
     3.950

> <r_qp_QPlogS>
    -4.311

> <r_qp_CIQPlogS>
    -3.702

> <r_qp_QPlogHERG>
    -5.891

> <r_qp_QPPCaco>
   879.384

> <r_qp_QPlogBB>
     0.195

> <r_qp_QPPMDCK>
   476.314

> <r_qp_QPlogKp>
    -3.404

> <r_qp_IP(eV)>
     8.380

> <r_qp_EA(eV)>
     0.411

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.663

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    56.527

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00631772307863559

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,32216461
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.3153    1.7044    0.1052 C   0  0  0  0  0  0
   -2.2389    0.8109    0.0668 C   0  0  0  0  0  0
   -0.8940    1.2386   -0.1187 C   0  0  0  0  0  0
   -0.6466    2.6134   -0.2803 C   0  0  0  0  0  0
   -1.7158    3.5063   -0.2455 C   0  0  0  0  0  0
   -3.0199    3.0582   -0.0550 C   0  0  0  0  0  0
   -0.0611    0.0638   -0.0972 C   0  0  0  0  0  0
   -0.9087   -1.0397    0.0711 C   0  0  0  0  0  0
   -2.1974   -0.5583    0.1870 N   0  0  0  0  0  0
   -0.5706   -2.4427    0.2171 C   0  0  0  0  0  0
   -1.5955   -3.2995    0.0287 N   0  0  0  0  0  0
    0.5777   -2.8044    0.4778 O   0  0  0  0  0  0
   -1.5211   -4.7583    0.1350 C   0  0  0  0  0  0
   -1.2920   -5.2985    1.5721 C   0  0  0  0  0  0
   -1.2672   -6.8374    1.6581 C   0  0  0  0  0  0
   -2.4895   -7.4795    0.9829 C   0  0  0  0  0  0
   -2.6273   -7.0152   -0.4760 C   0  0  0  0  0  0
   -2.6790   -5.4792   -0.5973 C   0  0  0  0  0  0
   -4.3323    1.3705    0.2499 H   0  0  0  0  0  0
    0.3585    2.9789   -0.4307 H   0  0  0  0  0  0
   -1.5300    4.5632   -0.3686 H   0  0  0  0  0  0
   -3.8243    3.7788   -0.0318 H   0  0  0  0  0  0
   -2.9827   -1.1730    0.3439 H   0  0  0  0  0  0
   -2.5173   -2.9165   -0.1190 H   0  0  0  0  0  0
   -0.6303   -5.0558   -0.4244 H   0  0  0  0  0  0
   -0.3617   -4.9064    1.9852 H   0  0  0  0  0  0
   -2.0972   -4.9389    2.2146 H   0  0  0  0  0  0
   -0.3568   -7.2093    1.1855 H   0  0  0  0  0  0
   -1.2140   -7.1489    2.7022 H   0  0  0  0  0  0
   -2.4068   -8.5663    1.0217 H   0  0  0  0  0  0
   -3.3930   -7.2218    1.5376 H   0  0  0  0  0  0
   -1.7853   -7.3954   -1.0566 H   0  0  0  0  0  0
   -3.5225   -7.4523   -0.9205 H   0  0  0  0  0  0
   -3.6271   -5.1440   -0.1737 H   0  0  0  0  0  0
   -2.6890   -5.2020   -1.6526 H   0  0  0  0  0  0
    2.6132    0.9984    2.8227 O   0  0  0  0  0  0
    2.2846    1.6822    1.6329 C   0  0  0  0  0  0
    2.4019    0.7350    0.4587 C   0  0  0  0  0  0
    3.5735    0.3322   -0.2042 C   0  0  0  0  0  0
    3.3630   -0.5038   -1.1916 N   0  0  0  0  0  0
    2.0395   -0.6542   -1.2003 N   0  0  0  0  0  0
    1.3909    0.0726   -0.2360 C   0  0  0  0  0  0
    1.5768   -1.2532   -1.8686 H   0  0  0  0  0  0
    2.5222    1.6067    3.5599 H   0  0  0  0  0  0
    1.2786    2.0859    1.7414 H   0  0  0  0  0  0
    2.9516    2.5378    1.5244 H   0  0  0  0  0  0
    4.5738    0.6494    0.0509 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 45  1  0  0  0
 37 46  1  0  0  0
 38 42  2  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
M  END
> <s_m_entry_id>
7168

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34123.9423589101

> <r_psp_Prime_Solv_GB>
-5194.21927174594

> <r_psp_Prime_Coulomb>
-26469.9751625226

> <r_psp_Prime_vdW>
-4059.98925561197

> <r_psp_Prime_Covalent>
4420.9355442678

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.80979649198

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.631882817869

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.357439618724

> <r_psp_Prime_Bond_SGB>
49975.5520247691

> <r_psp_Prime_Angle_Covalent>
2224.99234998407

> <r_psp_Prime_Angle_SGB>
-21649.3830866155

> <r_psp_Prime_Torsion_Covalent>
1727.585754665

> <r_psp_Prime_NB14_LJ>
4237.55889917147

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25573.4131161216

> <r_psp_Prime_NB14_SGB>
-15627.7080665646

> <r_psp_Prime_NBShort_LJ>
-7882.67252426311

> <r_psp_Prime_NBShort_Lipo>
-2173.80979649198

> <r_psp_Prime_NBShort_Elec>
-53065.7206971217

> <r_psp_Prime_NBShort_SGB>
18022.9672901698

> <r_psp_Prime_NBLong_LJ>
-414.875630520333

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1022.33241847752

> <r_psp_Prime_NBLong_SGB>
-1168.63755397854

> <r_psp_Prime_Self_SGB>
-34747.0098795263

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
92

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W09IXVtDSDJdYzFbY0hdbltuSF1jMS1jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
36.248418

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,32216461-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1074

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.15377501550931

> <r_i_glide_ligand_efficiency>
-0.326151000620372

> <r_i_glide_ligand_efficiency_sa>
-0.953671310126595

> <r_i_glide_ligand_efficiency_ln>
-1.93268902759517

> <r_i_glide_gscore>
-8.15377501550931

> <r_i_glide_evdw>
-44.816349029541

> <r_i_glide_ecoul>
-3.02941799163818

> <r_i_glide_energy>
-47.8457670211792

> <r_i_glide_einternal>
3.11127066612244

> <r_i_glide_emodel>
-69.2168696038254

> <i_i_glide_confnum>
63

> <i_i_glide_posenum>
282

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
32216461

> <s_rge_R1_s_m_title>
32216461

> <s_rge_R1_s_m_entry_id>
16832

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.457

> <s_rge_R1_s_m_smiles>
[*]c1c(CO)cn[nH]1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
349

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
457

> <r_rge_R1_r_sd_MW>
98.1032

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
48.91

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.8011

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCc1cn[nH]c1

> <i_rge_R1_i_sd_canvasUID>
401

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCc1cn[nH]c1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
446af0407cfa71db598d1cfb212f8e376289fc1b95f66f88a6eda02a

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-42.6606308676273

> <r_psp_MMGBSA_dG_Bind_Coulomb>
3.60493898146888

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.72890613934396

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.534277734687976

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.7045738670417

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
21.899641230525

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.6552656171416

> <r_psp_Lig_Strain_Energy>
6.15242329637113

> <r_psp_Lig_Strain_Coulomb>
3.05430777405721

> <r_psp_Lig_Strain_Covalent>
1.72910700745646

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0209792161494018

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.26024624512053

> <r_psp_Lig_Strain_vdW>
2.65023397612739

> <r_psp_Ligand_Energy>
13.9693126913142

> <r_psp_Ligand_Coulomb>
-14.6642875610571

> <r_psp_Ligand_Covalent>
28.8001123070437

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.58059028745697

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.56713261387193

> <r_psp_Ligand_vdW>
10.9812108466565

> <r_psp_Complex_Energy>
-34123.9423589101

> <r_psp_Complex_Coulomb>
-26469.9751625226

> <r_psp_Complex_Covalent>
4420.9355442678

> <r_psp_Complex_Hbond>
-550.631882817869

> <r_psp_Complex_Lipo>
-2173.80979649198

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5194.21927174594

> <r_psp_Complex_vdW>
-4059.98925561197

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.8130541639475

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
0.550631207373954

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.534277734687748

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.6835946508877

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
23.1598874756473

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.3054995932735

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.70642523470509

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.55963785205764

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.1118479515713

> <r_i_glide_lipo>
-3.9114360459747

> <r_i_glide_hbond>
-0.190175869807205

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.18264200582735

> <r_i_glide_erotb>
0.825709056322713

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1660

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   338.408

> <r_qp_dipole>
    10.471

> <r_qp_SASA>
   636.714

> <r_qp_FOSA>
   272.847

> <r_qp_FISA>
   154.052

> <r_qp_PISA>
   209.815

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1104.734

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     5.200

> <r_qp_dip^2/V>
   0.0992448

> <r_qp_ACxDN^.5/SA>
   0.0163339

> <r_qp_glob>
   0.8116943

> <r_qp_QPpolrz>
    37.493

> <r_qp_QPlogPC16>
    11.931

> <r_qp_QPlogPoct>
    22.292

> <r_qp_QPlogPw>
    13.825

> <r_qp_QPlogPo/w>
     2.674

> <r_qp_QPlogS>
    -4.935

> <r_qp_CIQPlogS>
    -4.587

> <r_qp_QPlogHERG>
    -5.580

> <r_qp_QPPCaco>
   342.788

> <r_qp_QPlogBB>
    -1.236

> <r_qp_QPPMDCK>
   155.514

> <r_qp_QPlogKp>
    -3.236

> <r_qp_IP(eV)>
     8.538

> <r_qp_EA(eV)>
     0.739

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.233

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    87.977

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   100.261

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00228337379841315

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,32216461
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.3170    1.7564   -0.3582 C   0  0  0  0  0  0
   -2.2554    0.8498   -0.2625 C   0  0  0  0  0  0
   -0.8930    1.2634   -0.2466 C   0  0  0  0  0  0
   -0.6116    2.6377   -0.3416 C   0  0  0  0  0  0
   -1.6659    3.5438   -0.4385 C   0  0  0  0  0  0
   -2.9883    3.1091   -0.4453 C   0  0  0  0  0  0
   -0.0840    0.0769   -0.1337 C   0  0  0  0  0  0
   -0.9593   -1.0175   -0.1082 C   0  0  0  0  0  0
   -2.2463   -0.5219   -0.1666 N   0  0  0  0  0  0
   -0.6599   -2.4259    0.0631 C   0  0  0  0  0  0
   -1.6418   -3.2664   -0.3211 N   0  0  0  0  0  0
    0.4225   -2.8041    0.5137 O   0  0  0  0  0  0
   -1.5976   -4.7283   -0.2456 C   0  0  0  0  0  0
   -1.5971   -5.3154    1.1915 C   0  0  0  0  0  0
   -1.6010   -6.8567    1.2298 C   0  0  0  0  0  0
   -2.7094   -7.4610    0.3530 C   0  0  0  0  0  0
   -2.6146   -6.9504   -1.0935 C   0  0  0  0  0  0
   -2.6338   -5.4111   -1.1707 C   0  0  0  0  0  0
   -4.3476    1.4330   -0.3672 H   0  0  0  0  0  0
    0.4081    2.9930   -0.3423 H   0  0  0  0  0  0
   -1.4537    4.6006   -0.5109 H   0  0  0  0  0  0
   -3.7806    3.8394   -0.5219 H   0  0  0  0  0  0
   -3.0523   -1.1291   -0.1356 H   0  0  0  0  0  0
   -2.5180   -2.8686   -0.6249 H   0  0  0  0  0  0
   -0.6325   -5.0199   -0.6680 H   0  0  0  0  0  0
   -0.7365   -4.9508    1.7539 H   0  0  0  0  0  0
   -2.4876   -4.9640    1.7151 H   0  0  0  0  0  0
   -0.6321   -7.2272    0.8912 H   0  0  0  0  0  0
   -1.7129   -7.2017    2.2584 H   0  0  0  0  0  0
   -2.6435   -8.5497    0.3683 H   0  0  0  0  0  0
   -3.6860   -7.2079    0.7685 H   0  0  0  0  0  0
   -1.6955   -7.3230   -1.5485 H   0  0  0  0  0  0
   -3.4329   -7.3613   -1.6860 H   0  0  0  0  0  0
   -3.6330   -5.0763   -0.8872 H   0  0  0  0  0  0
   -2.4778   -5.1006   -2.2049 H   0  0  0  0  0  0
    2.0696    2.8870    1.8488 O   0  0  0  0  0  0
    1.7915    1.5242    2.0889 C   0  0  0  0  0  0
    2.1960    0.7018    0.8838 C   0  0  0  0  0  0
    1.3764    0.0610   -0.0742 C   0  0  0  0  0  0
    2.0728   -0.6022   -0.9748 N   0  0  0  0  0  0
    3.3441   -0.4216   -0.6231 N   0  0  0  0  0  0
    3.4797    0.3515    0.4929 C   0  0  0  0  0  0
    4.1085   -0.8296   -1.1420 H   0  0  0  0  0  0
    1.8126    3.3921    2.6237 H   0  0  0  0  0  0
    2.3326    1.2117    2.9824 H   0  0  0  0  0  0
    0.7312    1.4196    2.3203 H   0  0  0  0  0  0
    4.4536    0.5768    0.9016 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 45  1  0  0  0
 37 46  1  0  0  0
 38 42  2  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 42 47  1  0  0  0
M  END
> <s_m_entry_id>
7145

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34127.8714523212

> <r_psp_Prime_Solv_GB>
-5189.39884056812

> <r_psp_Prime_Coulomb>
-26481.0929665069

> <r_psp_Prime_vdW>
-4060.0147477658

> <r_psp_Prime_Covalent>
4424.46000348504

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2174.89823816982

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.674128807991

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.560393886064

> <r_psp_Prime_Bond_SGB>
49978.8103107178

> <r_psp_Prime_Angle_Covalent>
2224.5545942117

> <r_psp_Prime_Angle_SGB>
-21651.6925854301

> <r_psp_Prime_Torsion_Covalent>
1732.34501538728

> <r_psp_Prime_NB14_LJ>
4236.2786882816

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25579.6513601

> <r_psp_Prime_NB14_SGB>
-15630.744032534

> <r_psp_Prime_NBShort_LJ>
-7881.47268147783

> <r_psp_Prime_NBShort_Lipo>
-2174.89823816982

> <r_psp_Prime_NBShort_Elec>
-53079.7232858021

> <r_psp_Prime_NBShort_SGB>
18028.3883543193

> <r_psp_Prime_NBLong_LJ>
-414.820754569578

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.9789591952

> <r_psp_Prime_NBLong_SGB>
-1164.88100655544

> <r_psp_Prime_Self_SGB>
-34749.2798810857

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
69

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKGMzW0NIMl1bT0hdKW5bbkhdW2NIXTMpYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
37.307862

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,32216461-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1072

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-9.71806679218167

> <r_i_glide_ligand_efficiency>
-0.388722671687267

> <r_i_glide_ligand_efficiency_sa>
-1.13663198603951

> <r_i_glide_ligand_efficiency_ln>
-2.30347305670824

> <r_i_glide_gscore>
-9.71806679218167

> <r_i_glide_evdw>
-43.4123001098633

> <r_i_glide_ecoul>
-3.73058176040649

> <r_i_glide_energy>
-47.1428818702698

> <r_i_glide_einternal>
4.25359296798706

> <r_i_glide_emodel>
-72.9717383969824

> <i_i_glide_confnum>
165

> <i_i_glide_posenum>
392

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
32216461

> <s_rge_R1_s_m_title>
32216461

> <s_rge_R1_s_m_entry_id>
16830

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.457

> <s_rge_R1_s_m_smiles>
[*]c1c(CO)c[nH]n1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
349

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
457

> <r_rge_R1_r_sd_MW>
98.1032

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
48.91

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.8011

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCc1cn[nH]c1

> <i_rge_R1_i_sd_canvasUID>
401

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCc1cn[nH]c1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
1815f2be10a62971a4104db6b95f03f6e9af966bcce75ea59ac9ee11

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-45.4886906027969

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-7.85870686528142

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.31040554084575

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.576523724809931

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.7740878588165

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
30.5373094659326

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.1270871605757

> <r_psp_Lig_Strain_Energy>
3.00593609007691

> <r_psp_Lig_Strain_Coulomb>
1.49681691063595

> <r_psp_Lig_Strain_Covalent>
2.31060640895941

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.00353070170275949

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.173020941969867

> <r_psp_Lig_Strain_vdW>
-0.631996989251361

> <r_psp_Ligand_Energy>
12.868279015415

> <r_psp_Ligand_Coulomb>
-14.3184456986358

> <r_psp_Ligand_Covalent>
31.7430721227821

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.59951797352705

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-13.3843696714653

> <r_psp_Ligand_vdW>
10.427540236261

> <r_psp_Complex_Energy>
-34127.8714523212

> <r_psp_Complex_Coulomb>
-26481.0929665069

> <r_psp_Complex_Covalent>
4424.46000348504

> <r_psp_Complex_Hbond>
-550.674128807991

> <r_psp_Complex_Lipo>
-2174.89823816982

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.39884056812

> <r_psp_Complex_vdW>
-4060.0147477658

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.4946266928237

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-9.35552377595741

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.576523724809704

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.7776185605139

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
30.7103304079037

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.4950901713287

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.81954762411187

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.72932143616781

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.7821828589179

> <r_i_glide_lipo>
-4.68437123168911

> <r_i_glide_hbond>
-0.32

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.80920234726113

> <r_i_glide_erotb>
0.825709056322713

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
23

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   338.408

> <r_qp_dipole>
     3.767

> <r_qp_SASA>
   634.667

> <r_qp_FOSA>
   284.567

> <r_qp_FISA>
   145.280

> <r_qp_PISA>
   204.820

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1100.820

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     5.700

> <r_qp_dip^2/V>
   0.0128886

> <r_qp_ACxDN^.5/SA>
   0.0179622

> <r_qp_glob>
   0.8123875

> <r_qp_QPpolrz>
    37.288

> <r_qp_QPlogPC16>
    11.795

> <r_qp_QPlogPoct>
    21.257

> <r_qp_QPlogPw>
    14.219

> <r_qp_QPlogPo/w>
     2.533

> <r_qp_QPlogS>
    -4.798

> <r_qp_CIQPlogS>
    -4.428

> <r_qp_QPlogHERG>
    -5.545

> <r_qp_QPPCaco>
   415.154

> <r_qp_QPlogBB>
    -1.145

> <r_qp_QPPMDCK>
   191.284

> <r_qp_QPlogKp>
    -3.091

> <r_qp_IP(eV)>
     8.193

> <r_qp_EA(eV)>
     0.283

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.159

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    88.635

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    98.604

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00436989703958026

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,32239203
                    3D
 Structure written by MMmdl.
 49 52  0  0  1  0            999 V2000
   -3.3409   -1.4552   -0.0123 C   0  0  0  0  0  0
   -2.2068   -0.6355   -0.0094 C   0  0  0  0  0  0
   -0.8846   -1.1625   -0.0296 C   0  0  0  0  0  0
   -0.7158   -2.5578   -0.0547 C   0  0  0  0  0  0
   -1.8438   -3.3764   -0.0585 C   0  0  0  0  0  0
   -3.1258   -2.8335   -0.0378 C   0  0  0  0  0  0
    0.0122   -0.0387   -0.0165 C   0  0  0  0  0  0
   -0.7623    1.1329    0.0049 C   0  0  0  0  0  0
   -2.0827    0.7366    0.0095 N   0  0  0  0  0  0
   -0.3958    2.5360    0.0006 C   0  0  0  0  0  0
    0.9273    2.7737    0.0340 N   0  0  0  0  0  0
   -1.2508    3.4235   -0.0307 O   0  0  0  0  0  0
    1.5925    4.0756    0.0261 C   0  0  0  0  0  0
    2.4452    4.3120    1.2973 C   0  0  0  0  0  0
    3.2404    5.6323    1.2731 C   0  0  0  0  0  0
    4.0817    5.7788   -0.0049 C   0  0  0  0  0  0
    3.2126    5.6280   -1.2637 C   0  0  0  0  0  0
    2.4147    4.3092   -1.2656 C   0  0  0  0  0  0
   -4.3415   -1.0488    0.0035 H   0  0  0  0  0  0
    0.2721   -2.9938   -0.0707 H   0  0  0  0  0  0
   -1.7220   -4.4495   -0.0784 H   0  0  0  0  0  0
   -3.9773   -3.4979   -0.0420 H   0  0  0  0  0  0
   -2.8353    1.4100    0.0212 H   0  0  0  0  0  0
    1.5429    1.9733    0.0425 H   0  0  0  0  0  0
    0.8370    4.8651    0.0341 H   0  0  0  0  0  0
    1.8079    4.2927    2.1826 H   0  0  0  0  0  0
    3.1574    3.4919    1.4059 H   0  0  0  0  0  0
    2.5478    6.4720    1.3489 H   0  0  0  0  0  0
    3.8857    5.6921    2.1505 H   0  0  0  0  0  0
    4.5827    6.7475   -0.0119 H   0  0  0  0  0  0
    4.8711    5.0255   -0.0122 H   0  0  0  0  0  0
    2.5197    6.4686   -1.3281 H   0  0  0  0  0  0
    3.8389    5.6830   -2.1551 H   0  0  0  0  0  0
    3.1230    3.4876   -1.3894 H   0  0  0  0  0  0
    1.7566    4.2879   -2.1357 H   0  0  0  0  0  0
    1.7409    0.0414   -2.3226 O   0  0  0  0  0  0
    2.1380   -0.1045   -1.1668 C   0  0  0  0  0  0
    1.3907   -0.1837   -0.0336 N   0  0  0  0  0  0
    2.1834   -0.0844    1.1864 C   0  0  1  0  0  0
    1.7519   -1.0487    2.3092 C   0  0  0  0  0  0
    3.5570   -0.3864    0.6480 C   0  0  0  0  0  0
    3.4044    0.0246   -0.7252 N   0  0  0  0  0  0
    2.1392    0.9360    1.5701 H   0  0  0  0  0  0
    2.3988   -0.9359    3.1795 H   0  0  0  0  0  0
    1.8237   -2.0910    1.9954 H   0  0  0  0  0  0
    0.7292   -0.8567    2.6349 H   0  0  0  0  0  0
    4.3523    0.1640    1.1519 H   0  0  0  0  0  0
    3.8149   -1.4471    0.6888 H   0  0  0  0  0  0
    4.1762   -0.1569   -1.3504 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  2  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 43  1  0  0  0
 40 44  1  0  0  0
 40 45  1  0  0  0
 40 46  1  0  0  0
 41 42  1  0  0  0
 41 47  1  0  0  0
 41 48  1  0  0  0
 42 49  1  0  0  0
M  END
> <s_m_entry_id>
7358

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34113.89167113

> <r_psp_Prime_Solv_GB>
-5183.78406526594

> <r_psp_Prime_Coulomb>
-26478.9385903383

> <r_psp_Prime_vdW>
-4057.33143475089

> <r_psp_Prime_Covalent>
4426.37847851913

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.64840488703

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.315120419374

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.920723439499

> <r_psp_Prime_Bond_SGB>
49980.709216003

> <r_psp_Prime_Angle_Covalent>
2225.28828917427

> <r_psp_Prime_Angle_SGB>
-21658.0162503665

> <r_psp_Prime_Torsion_Covalent>
1733.16946590536

> <r_psp_Prime_NB14_LJ>
4239.07569248985

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25580.3771122839

> <r_psp_Prime_NB14_SGB>
-15628.4866971116

> <r_psp_Prime_NBShort_LJ>
-7881.55466479619

> <r_psp_Prime_NBShort_Lipo>
-2173.64840488703

> <r_psp_Prime_NBShort_Elec>
-53075.1535552637

> <r_psp_Prime_NBShort_SGB>
18028.1570175387

> <r_psp_Prime_NBLong_LJ>
-414.852462444541

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1015.83785264141

> <r_psp_Prime_NBLong_SGB>
-1159.39306374411

> <r_psp_Prime_Self_SGB>
-34746.7542875854

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
282

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oQzM9TylbQ0BASF0oW0NIM10pW0NIMl1bTkhdMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.347702

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,32239203-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1075

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-9.02388182212844

> <r_i_glide_ligand_efficiency>
-0.360955272885138

> <r_i_glide_ligand_efficiency_sa>
-1.05543961948516

> <r_i_glide_ligand_efficiency_ln>
-2.13893041576078

> <r_i_glide_gscore>
-9.02388182212844

> <r_i_glide_evdw>
-45.7121276855469

> <r_i_glide_ecoul>
-2.79990243911743

> <r_i_glide_energy>
-48.5120301246643

> <r_i_glide_einternal>
4.76672172546387

> <r_i_glide_emodel>
-70.2594413480418

> <i_i_glide_confnum>
44

> <i_i_glide_posenum>
57

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
32239203

> <s_rge_R1_s_m_title>
32239203

> <s_rge_R1_s_m_entry_id>
16833

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.458

> <s_rge_R1_s_m_smiles>
O=C1N([*])[C@H](C)CN1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
350

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
458

> <r_rge_R1_r_sd_MW>
100.1191

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
41.13

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.0452

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
N1C[C@@H](C)NC1=O

> <i_rge_R1_i_sd_canvasUID>
402

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
N1C[C@@H](C)NC1=O

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
a711c0ed0300bca1ee0ad22f42353d81057b6fc2913c81088a5b4e1f

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-33.5377290610413

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-9.66610951145776

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.7073296957733

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.217515336192719

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.7549555305432

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
35.0703144001536

> <r_psp_MMGBSA_dG_Bind_vdW>
-43.6767927786864

> <r_psp_Lig_Strain_Energy>
9.57164501204139

> <r_psp_Lig_Strain_Coulomb>
1.0394800045574

> <r_psp_Lig_Strain_Covalent>
6.70753056388698

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0555223810354415

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.06654175737927

> <r_psp_Lig_Strain_vdW>
2.94669858201174

> <r_psp_Ligand_Energy>
14.8970986648416

> <r_psp_Ligand_Coulomb>
-10.3566668838753

> <r_psp_Ligand_Covalent>
29.2646230019484

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.36881701901088

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.3025993035073

> <r_psp_Ligand_vdW>
9.66055886928667

> <r_psp_Complex_Energy>
-34113.89167113

> <r_psp_Complex_Coulomb>
-26478.9385903383

> <r_psp_Complex_Covalent>
4426.37847851913

> <r_psp_Complex_Hbond>
-550.315120419374

> <r_psp_Complex_Lipo>
-2173.64840488703

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5183.78406526594

> <r_psp_Complex_vdW>
-4057.33143475089

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-43.1093740730284

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-10.7055895160556

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.217515336192491

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.6994331495025

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
36.1368561575346

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.6234913607022

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.34150916244165

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.01226374366248

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-7.94944683210463

> <r_i_glide_lipo>
-4.3842226575586

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.58771731150721

> <r_i_glide_erotb>
0.653649897082324

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
294

> <s_rge_R1_s_st_Chirality_1>
4_R_3_6_5_9

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   340.424

> <r_qp_dipole>
     7.126

> <r_qp_SASA>
   588.653

> <r_qp_FOSA>
   311.014

> <r_qp_FISA>
   122.088

> <r_qp_PISA>
   155.550

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1092.986

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0464561

> <r_qp_ACxDN^.5/SA>
   0.0132408

> <r_qp_glob>
   0.8717305

> <r_qp_QPpolrz>
    37.789

> <r_qp_QPlogPC16>
    11.080

> <r_qp_QPlogPoct>
    19.874

> <r_qp_QPlogPw>
    11.410

> <r_qp_QPlogPo/w>
     3.259

> <r_qp_QPlogS>
    -4.809

> <r_qp_CIQPlogS>
    -4.839

> <r_qp_QPlogHERG>
    -4.349

> <r_qp_QPPCaco>
   688.866

> <r_qp_QPlogBB>
    -0.628

> <r_qp_QPPMDCK>
   330.669

> <r_qp_QPlogKp>
    -3.030

> <r_qp_IP(eV)>
     8.507

> <r_qp_EA(eV)>
     0.581

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.522

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    96.825

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    90.521

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
8

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00493501594551295

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,32239203
                    3D
 Structure written by MMmdl.
 49 52  0  0  1  0            999 V2000
   -3.4087    1.6891    0.0884 C   0  0  0  0  0  0
   -2.3208    0.8108    0.0341 C   0  0  0  0  0  0
   -0.9707    1.2587    0.0564 C   0  0  0  0  0  0
   -0.7280    2.6413    0.1350 C   0  0  0  0  0  0
   -1.8082    3.5205    0.1909 C   0  0  0  0  0  0
   -3.1184    3.0510    0.1684 C   0  0  0  0  0  0
   -0.1192    0.0981   -0.0146 C   0  0  0  0  0  0
   -0.9675   -1.0177   -0.0694 C   0  0  0  0  0  0
   -2.2695   -0.5589   -0.0510 N   0  0  0  0  0  0
   -0.6237   -2.4227   -0.1982 C   0  0  0  0  0  0
   -1.6458   -3.2834   -0.0108 N   0  0  0  0  0  0
    0.5251   -2.7866   -0.4514 O   0  0  0  0  0  0
   -1.5674   -4.7424   -0.1104 C   0  0  0  0  0  0
   -2.7432   -5.4590    0.5973 C   0  0  0  0  0  0
   -2.6924   -6.9954    0.4832 C   0  0  0  0  0  0
   -2.5235   -7.4638   -0.9710 C   0  0  0  0  0  0
   -1.2828   -6.8284   -1.6187 C   0  0  0  0  0  0
   -1.3043   -5.2892   -1.5396 C   0  0  0  0  0  0
   -4.4301    1.3380    0.0696 H   0  0  0  0  0  0
    0.2820    3.0240    0.1527 H   0  0  0  0  0  0
   -1.6266    4.5836    0.2521 H   0  0  0  0  0  0
   -3.9317    3.7608    0.2131 H   0  0  0  0  0  0
   -3.0569   -1.1887   -0.0992 H   0  0  0  0  0  0
   -2.5702   -2.9036    0.1277 H   0  0  0  0  0  0
   -0.6896   -5.0371    0.4706 H   0  0  0  0  0  0
   -2.7777   -5.1774    1.6508 H   0  0  0  0  0  0
   -3.6802   -5.1238    0.1496 H   0  0  0  0  0  0
   -1.8641   -7.3750    1.0838 H   0  0  0  0  0  0
   -3.5979   -7.4285    0.9097 H   0  0  0  0  0  0
   -2.4457   -8.5510   -1.0057 H   0  0  0  0  0  0
   -3.4128   -7.2020   -1.5464 H   0  0  0  0  0  0
   -0.3854   -7.2016   -1.1226 H   0  0  0  0  0  0
   -1.2050   -7.1439   -2.6599 H   0  0  0  0  0  0
   -2.0920   -4.9302   -2.2038 H   0  0  0  0  0  0
   -0.3625   -4.9026   -1.9309 H   0  0  0  0  0  0
    2.6554   -2.1000   -3.6965 O   0  0  0  0  0  0
    2.6340   -1.2870   -2.7761 C   0  0  0  0  0  0
    1.6386   -0.4397   -2.4465 N   0  0  0  0  0  0
    1.9802    0.5272   -1.4173 C   0  0  1  0  0  0
    1.4027    0.1557   -0.0281 C   0  0  0  0  0  0
    3.4897    0.4728   -1.5105 C   0  0  0  0  0  0
    3.6634   -0.8685   -2.0173 N   0  0  0  0  0  0
    0.6698   -0.6872   -2.5858 H   0  0  0  0  0  0
    1.6190    1.5126   -1.7166 H   0  0  0  0  0  0
    1.7450    0.8896    0.7026 H   0  0  0  0  0  0
    1.8374   -0.7841    0.3117 H   0  0  0  0  0  0
    3.9306    1.2169   -2.1769 H   0  0  0  0  0  0
    3.9581    0.5883   -0.5320 H   0  0  0  0  0  0
    4.4387   -1.4536   -1.7421 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  2  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 38 43  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 44  1  0  0  0
 40 45  1  0  0  0
 40 46  1  0  0  0
 41 42  1  0  0  0
 41 47  1  0  0  0
 41 48  1  0  0  0
 42 49  1  0  0  0
M  END
> <s_m_entry_id>
7272

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34158.2698611686

> <r_psp_Prime_Solv_GB>
-5189.19262325528

> <r_psp_Prime_Coulomb>
-26504.5044355889

> <r_psp_Prime_vdW>
-4064.2936833518

> <r_psp_Prime_Covalent>
4418.94850315067

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2172.34713459485

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.627953540822

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.013821418618

> <r_psp_Prime_Bond_SGB>
49987.506709961

> <r_psp_Prime_Angle_Covalent>
2226.476495983

> <r_psp_Prime_Angle_SGB>
-21669.1701190941

> <r_psp_Prime_Torsion_Covalent>
1724.45818574905

> <r_psp_Prime_NB14_LJ>
4237.50835727204

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25532.8995945132

> <r_psp_Prime_NB14_SGB>
-15614.9238746344

> <r_psp_Prime_NBShort_LJ>
-7886.90552475406

> <r_psp_Prime_NBShort_Lipo>
-2172.34713459485

> <r_psp_Prime_NBShort_Elec>
-53053.4242593578

> <r_psp_Prime_NBShort_SGB>
18021.4839422054

> <r_psp_Prime_NBLong_LJ>
-414.896515869787

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.02022925568

> <r_psp_Prime_NBLong_SGB>
-1163.63387741762

> <r_psp_Prime_Self_SGB>
-34750.4554042755

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
196

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NASF0oW05IXUMzPU8pW0NIMl1bTkhdMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0001

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0001

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
28.213632

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,32239203-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1077

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.27470020720152

> <r_i_glide_ligand_efficiency>
-0.330988008288061

> <r_i_glide_ligand_efficiency_sa>
-0.967814806331611

> <r_i_glide_ligand_efficiency_ln>
-1.9613519218618

> <r_i_glide_gscore>
-8.27470020720152

> <r_i_glide_evdw>
-45.9993858337402

> <r_i_glide_ecoul>
-0.175640478730202

> <r_i_glide_energy>
-46.1750263124704

> <r_i_glide_einternal>
4.2860164642334

> <r_i_glide_emodel>
-65.1277957348933

> <i_i_glide_confnum>
15

> <i_i_glide_posenum>
327

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
32239203

> <s_rge_R1_s_m_title>
32239203

> <s_rge_R1_s_m_entry_id>
16834

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.458

> <s_rge_R1_s_m_smiles>
[*]C[C@H](CN1)NC1=O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
350

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
458

> <r_rge_R1_r_sd_MW>
100.1191

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
41.13

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.0452

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
N1C[C@@H](C)NC1=O

> <i_rge_R1_i_sd_canvasUID>
402

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
N1C[C@@H](C)NC1=O

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
dcb041b8f86c806fe0cfc4a39929dcebb815d8dd225e5bbdc5da5ee5

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-42.5055143582504

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.43349959306579

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.07690005909444

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.530348457641367

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.7525370759799

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
30.520930649529

> <r_psp_MMGBSA_dG_Bind_vdW>
-50.3869599400969

> <r_psp_Lig_Strain_Energy>
7.01268747691859

> <r_psp_Lig_Strain_Coulomb>
1.84271758928568

> <r_psp_Lig_Strain_Covalent>
3.07710092720682

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.166213188820903

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.25867489557979

> <r_psp_Lig_Strain_vdW>
3.51775704482676

> <r_psp_Ligand_Energy>
-20.5133060765136

> <r_psp_Ligand_Coulomb>
-41.1551220528569

> <r_psp_Ligand_Covalent>
25.4650772701688

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.06996518138983

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-13.1617735422184

> <r_psp_Ligand_vdW>
9.40847742978272

> <r_psp_Complex_Energy>
-34158.2698611686

> <r_psp_Complex_Coulomb>
-26504.5044355889

> <r_psp_Complex_Covalent>
4418.94850315067

> <r_psp_Complex_Hbond>
-550.627953540822

> <r_psp_Complex_Lipo>
-2172.34713459485

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.19262325528

> <r_psp_Complex_vdW>
-4064.2936833518

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.5182018351188

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.27621718239243

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.530348457641139

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.5863238871539

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
31.7796055451099

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-53.9047169849282

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.70022057433001

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.55033086149502

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.0750806903823

> <r_i_glide_lipo>
-4.37951665502773

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.38593056003015

> <r_i_glide_erotb>
0.817062371352904

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1443

> <s_rge_R1_s_st_Chirality_1>
4_R_3_6_5_9

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   340.424

> <r_qp_dipole>
     8.810

> <r_qp_SASA>
   637.776

> <r_qp_FOSA>
   326.578

> <r_qp_FISA>
   140.384

> <r_qp_PISA>
   170.814

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1116.060

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0695483

> <r_qp_ACxDN^.5/SA>
   0.0141115

> <r_qp_glob>
   0.8158717

> <r_qp_QPpolrz>
    37.574

> <r_qp_QPlogPC16>
    11.670

> <r_qp_QPlogPoct>
    21.424

> <r_qp_QPlogPw>
    12.779

> <r_qp_QPlogPo/w>
     3.040

> <r_qp_QPlogS>
    -5.100

> <r_qp_CIQPlogS>
    -4.720

> <r_qp_QPlogHERG>
    -5.326

> <r_qp_QPPCaco>
   461.999

> <r_qp_QPlogBB>
    -1.084

> <r_qp_QPPMDCK>
   214.717

> <r_qp_QPlogKp>
    -3.121

> <r_qp_IP(eV)>
     8.613

> <r_qp_EA(eV)>
     0.671

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.357

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    92.435

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   104.831

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
8

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00204725372876146

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,32239203
                    3D
 Structure written by MMmdl.
 49 52  0  0  1  0            999 V2000
   -3.2788   -1.4610   -0.1743 C   0  0  0  0  0  0
   -2.1395   -0.6488   -0.1542 C   0  0  0  0  0  0
   -0.8321   -1.1738    0.0560 C   0  0  0  0  0  0
   -0.6849   -2.5590    0.2447 C   0  0  0  0  0  0
   -1.8189   -3.3689    0.2285 C   0  0  0  0  0  0
   -3.0856   -2.8284    0.0240 C   0  0  0  0  0  0
    0.0763   -0.0586   -0.0007 C   0  0  0  0  0  0
   -0.6821    1.1045   -0.1839 C   0  0  0  0  0  0
   -1.9955    0.7118   -0.3225 N   0  0  0  0  0  0
   -0.2754    2.4803   -0.3598 C   0  0  0  0  0  0
    0.9117    2.7816    0.1982 N   0  0  0  0  0  0
   -0.9872    3.2953   -0.9502 O   0  0  0  0  0  0
    1.5887    4.0762    0.1491 C   0  0  0  0  0  0
    2.6497    4.2359    1.2647 C   0  0  0  0  0  0
    3.4086    5.5762    1.2115 C   0  0  0  0  0  0
    3.9901    5.8610   -0.1825 C   0  0  0  0  0  0
    2.8988    5.8067   -1.2633 C   0  0  0  0  0  0
    2.1290    4.4715   -1.2508 C   0  0  0  0  0  0
   -4.2673   -1.0567   -0.3355 H   0  0  0  0  0  0
    0.2913   -2.9939    0.4015 H   0  0  0  0  0  0
   -1.7141   -4.4339    0.3758 H   0  0  0  0  0  0
   -3.9419   -3.4868    0.0169 H   0  0  0  0  0  0
   -2.7307    1.3800   -0.5046 H   0  0  0  0  0  0
    1.4422    2.0255    0.6067 H   0  0  0  0  0  0
    0.8325    4.8283    0.3885 H   0  0  0  0  0  0
    2.1846    4.1234    2.2454 H   0  0  0  0  0  0
    3.3841    3.4342    1.1699 H   0  0  0  0  0  0
    2.7325    6.3847    1.4939 H   0  0  0  0  0  0
    4.2082    5.5779    1.9533 H   0  0  0  0  0  0
    4.4728    6.8390   -0.1912 H   0  0  0  0  0  0
    4.7695    5.1326   -0.4115 H   0  0  0  0  0  0
    2.1977    6.6288   -1.1101 H   0  0  0  0  0  0
    3.3429    5.9680   -2.2463 H   0  0  0  0  0  0
    2.8076    3.6903   -1.5976 H   0  0  0  0  0  0
    1.3137    4.5248   -1.9734 H   0  0  0  0  0  0
    1.6487   -0.6410    2.3914 O   0  0  0  0  0  0
    2.1064   -0.4911    1.2592 C   0  0  0  0  0  0
    1.4515   -0.1796    0.1114 N   0  0  0  0  0  0
    2.3259   -0.0140   -1.0444 C   0  0  2  0  0  0
    2.2505   -1.2138   -2.0123 C   0  0  0  0  0  0
    3.6608    0.1542   -0.3521 C   0  0  0  0  0  0
    3.3993   -0.5261    0.8910 N   0  0  0  0  0  0
    2.0755    0.9073   -1.5721 H   0  0  0  0  0  0
    2.9065   -1.0566   -2.8687 H   0  0  0  0  0  0
    1.2391   -1.3609   -2.3926 H   0  0  0  0  0  0
    2.5748   -2.1385   -1.5329 H   0  0  0  0  0  0
    4.4683   -0.3283   -0.9043 H   0  0  0  0  0  0
    3.9450    1.1953   -0.1865 H   0  0  0  0  0  0
    4.0978   -1.0985    1.3426 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  2  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 43  1  0  0  0
 40 44  1  0  0  0
 40 45  1  0  0  0
 40 46  1  0  0  0
 41 42  1  0  0  0
 41 47  1  0  0  0
 41 48  1  0  0  0
 42 49  1  0  0  0
M  END
> <s_m_entry_id>
7320

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34125.8628316352

> <r_psp_Prime_Solv_GB>
-5187.95875506367

> <r_psp_Prime_Coulomb>
-26481.2969122981

> <r_psp_Prime_vdW>
-4059.94410856875

> <r_psp_Prime_Covalent>
4422.83270930688

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2172.62451969115

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.618711332819

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.317578941164

> <r_psp_Prime_Bond_SGB>
49982.9816533524

> <r_psp_Prime_Angle_Covalent>
2224.57149559229

> <r_psp_Prime_Angle_SGB>
-21657.4698285027

> <r_psp_Prime_Torsion_Covalent>
1729.94363477343

> <r_psp_Prime_NB14_LJ>
4238.67451497539

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25582.8833757402

> <r_psp_Prime_NB14_SGB>
-15632.1670260737

> <r_psp_Prime_NBShort_LJ>
-7883.56649463876

> <r_psp_Prime_NBShort_Lipo>
-2172.62451969115

> <r_psp_Prime_NBShort_Elec>
-53083.2386445248

> <r_psp_Prime_NBShort_SGB>
18028.7939766033

> <r_psp_Prime_NBLong_LJ>
-415.052128905376

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.05835648657

> <r_psp_Prime_NBLong_SGB>
-1162.00227590852

> <r_psp_Prime_Self_SGB>
-34748.0952545343

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
244

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oQzM9TylbQ0BIXShbQ0gzXSlbQ0gyXVtOSF0zKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.003991

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,32239203-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1076

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.84354592117544

> <r_i_glide_ligand_efficiency>
-0.353741836847017

> <r_i_glide_ligand_efficiency_sa>
-1.03434740457887

> <r_i_glide_ligand_efficiency_ln>
-2.09618540300406

> <r_i_glide_gscore>
-8.84354592117544

> <r_i_glide_evdw>
-44.1857604980469

> <r_i_glide_ecoul>
-2.17376708984375

> <r_i_glide_energy>
-46.3595275878906

> <r_i_glide_einternal>
4.80709505081177

> <r_i_glide_emodel>
-65.5628777047887

> <i_i_glide_confnum>
20

> <i_i_glide_posenum>
262

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
32239203

> <s_rge_R1_s_m_title>
32239203

> <s_rge_R1_s_m_entry_id>
16833

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.458

> <s_rge_R1_s_m_smiles>
O=C1N([*])[C@H](C)CN1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
350

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
458

> <r_rge_R1_r_sd_MW>
100.1191

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
41.13

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.0452

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
N1C[C@@H](C)NC1=O

> <i_rge_R1_i_sd_canvasUID>
402

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
N1C[C@@H](C)NC1=O

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
a1ba1b06b16cef9ac996fb0b71fa8c6332eefa5ac96d4f806fd35920

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-43.0944222375911

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-11.45178468831

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.70442645377352

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.521106249638251

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.686850957843

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
31.823173791925

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.9622805874046

> <r_psp_Lig_Strain_Energy>
6.42476176668768

> <r_psp_Lig_Strain_Coulomb>
-1.68269762298062

> <r_psp_Lig_Strain_Covalent>
4.70462732188648

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.128828490944076

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
1.40673887504079

> <r_psp_Lig_Strain_vdW>
1.86726470179698

> <r_psp_Ligand_Energy>
12.4826313362067

> <r_psp_Ligand_Coulomb>
-10.9293136668029

> <r_psp_Ligand_Covalent>
27.7217570317013

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.41303639582792

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-13.2301484930072

> <r_psp_Ligand_vdW>
10.3333728601434

> <r_psp_Complex_Energy>
-34125.8628316352

> <r_psp_Complex_Coulomb>
-26481.2969122981

> <r_psp_Complex_Covalent>
4422.83270930688

> <r_psp_Complex_Hbond>
-550.618711332819

> <r_psp_Complex_Lipo>
-2172.62451969115

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.95875506367

> <r_psp_Complex_vdW>
-4059.94410856875

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.5191840042316

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-9.76908706536778

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.521106249638024

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.8156794487822

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
30.4164349168868

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.8295452892062

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.72377688950364

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.58566533425546

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.2146695059311

> <r_i_glide_lipo>
-4.11401971179244

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.84782301808642

> <r_i_glide_erotb>
0.653649897082324

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
502

> <s_rge_R1_s_st_Chirality_1>
4_R_3_6_5_9

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   340.424

> <r_qp_dipole>
     5.368

> <r_qp_SASA>
   595.245

> <r_qp_FOSA>
   311.517

> <r_qp_FISA>
   126.490

> <r_qp_PISA>
   157.238

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1085.141

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0265551

> <r_qp_ACxDN^.5/SA>
   0.0130942

> <r_qp_glob>
   0.8579464

> <r_qp_QPpolrz>
    37.491

> <r_qp_QPlogPC16>
    11.013

> <r_qp_QPlogPoct>
    19.472

> <r_qp_QPlogPw>
    11.467

> <r_qp_QPlogPo/w>
     3.173

> <r_qp_QPlogS>
    -4.919

> <r_qp_CIQPlogS>
    -4.839

> <r_qp_QPlogHERG>
    -4.580

> <r_qp_QPPCaco>
   625.742

> <r_qp_QPlogBB>
    -0.703

> <r_qp_QPPMDCK>
   298.042

> <r_qp_QPlogKp>
    -3.105

> <r_qp_IP(eV)>
     8.409

> <r_qp_EA(eV)>
     0.538

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.493

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    95.574

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    91.020

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
8

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00321996624375271

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,32239203
                    3D
 Structure written by MMmdl.
 49 52  0  0  1  0            999 V2000
   -3.3024   -1.3906   -0.1773 C   0  0  0  0  0  0
   -2.1605   -0.5822   -0.1549 C   0  0  0  0  0  0
   -0.8488   -1.1189   -0.0157 C   0  0  0  0  0  0
   -0.6995   -2.5118    0.1008 C   0  0  0  0  0  0
   -1.8359   -3.3183    0.0824 C   0  0  0  0  0  0
   -3.1071   -2.7665   -0.0533 C   0  0  0  0  0  0
    0.0612   -0.0062   -0.0470 C   0  0  0  0  0  0
   -0.6984    1.1688   -0.1474 C   0  0  0  0  0  0
   -2.0173    0.7847   -0.2581 N   0  0  0  0  0  0
   -0.2997    2.5537   -0.2686 C   0  0  0  0  0  0
    0.9246    2.8260    0.2190 N   0  0  0  0  0  0
   -1.0494    3.4009   -0.7588 O   0  0  0  0  0  0
    1.5994    4.1225    0.1804 C   0  0  0  0  0  0
    2.7432    4.2314    1.2176 C   0  0  0  0  0  0
    3.4985    5.5742    1.1691 C   0  0  0  0  0  0
    3.9720    5.9257   -0.2505 C   0  0  0  0  0  0
    2.8011    5.9179   -1.2461 C   0  0  0  0  0  0
    2.0353    4.5806   -1.2368 C   0  0  0  0  0  0
   -4.2944   -0.9771   -0.2850 H   0  0  0  0  0  0
    0.2800   -2.9554    0.2018 H   0  0  0  0  0  0
   -1.7294   -4.3895    0.1721 H   0  0  0  0  0  0
   -3.9653   -3.4226   -0.0652 H   0  0  0  0  0  0
   -2.7562    1.4619   -0.3827 H   0  0  0  0  0  0
    1.4873    2.0490    0.5335 H   0  0  0  0  0  0
    0.8656    4.8621    0.5112 H   0  0  0  0  0  0
    2.3549    4.0731    2.2248 H   0  0  0  0  0  0
    3.4664    3.4357    1.0288 H   0  0  0  0  0  0
    2.8473    6.3677    1.5393 H   0  0  0  0  0  0
    4.3523    5.5431    1.8472 H   0  0  0  0  0  0
    4.4537    6.9042   -0.2503 H   0  0  0  0  0  0
    4.7313    5.2111   -0.5722 H   0  0  0  0  0  0
    2.1129    6.7286   -1.0014 H   0  0  0  0  0  0
    3.1682    6.1265   -2.2518 H   0  0  0  0  0  0
    2.6860    3.8173   -1.6671 H   0  0  0  0  0  0
    1.1693    4.6617   -1.8950 H   0  0  0  0  0  0
    2.0430    0.4599   -2.1372 O   0  0  0  0  0  0
    2.2928    0.0426   -1.0068 C   0  0  0  0  0  0
    3.5118   -0.1025   -0.4507 N   0  0  0  0  0  0
    3.5049   -0.7337    0.8520 C   0  0  2  0  0  0
    3.8287   -2.2375    0.7577 C   0  0  0  0  0  0
    2.0926   -0.4315    1.2854 C   0  0  0  0  0  0
    1.4339   -0.1605    0.0228 N   0  0  0  0  0  0
    4.3241   -0.2474   -1.0324 H   0  0  0  0  0  0
    4.2272   -0.2316    1.4970 H   0  0  0  0  0  0
    3.8528   -2.6883    1.7502 H   0  0  0  0  0  0
    4.7973   -2.4116    0.2877 H   0  0  0  0  0  0
    3.0713   -2.7782    0.1880 H   0  0  0  0  0  0
    1.6328   -1.2789    1.7961 H   0  0  0  0  0  0
    2.0127    0.4304    1.9493 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  2  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 38 43  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 44  1  0  0  0
 40 45  1  0  0  0
 40 46  1  0  0  0
 40 47  1  0  0  0
 41 42  1  0  0  0
 41 48  1  0  0  0
 41 49  1  0  0  0
M  END
> <s_m_entry_id>
7395

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34139.66895126

> <r_psp_Prime_Solv_GB>
-5185.50315193823

> <r_psp_Prime_Coulomb>
-26486.1544267069

> <r_psp_Prime_vdW>
-4063.75714375117

> <r_psp_Prime_Covalent>
4415.11381530764

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2172.63406638055

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.481443803178

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.533043611856

> <r_psp_Prime_Bond_SGB>
49975.2676237619

> <r_psp_Prime_Angle_Covalent>
2223.19612529237

> <r_psp_Prime_Angle_SGB>
-21657.9573536976

> <r_psp_Prime_Torsion_Covalent>
1724.38464640342

> <r_psp_Prime_NB14_LJ>
4237.96699169314

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25557.6183333924

> <r_psp_Prime_NB14_SGB>
-15620.6268351508

> <r_psp_Prime_NBShort_LJ>
-7886.1856944337

> <r_psp_Prime_NBShort_Lipo>
-2172.63406638055

> <r_psp_Prime_NBShort_Elec>
-53059.2297133003

> <r_psp_Prime_NBShort_SGB>
18020.8907200848

> <r_psp_Prime_NBLong_LJ>
-415.538441010605

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1015.45695320105

> <r_psp_Prime_NBLong_SGB>
-1160.37239395559

> <r_psp_Prime_Self_SGB>
-34742.7049129811

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
319

> <i_lp_mmshare_version>
53156

> <s_epik_input>
Tz1DMVtOSF1bQ0BIXShbQ0gzXSlbQ0gyXU4xYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
26.698411

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,32239203-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1079

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.75232230644136

> <r_i_glide_ligand_efficiency>
-0.350092892257654

> <r_i_glide_ligand_efficiency_sa>
-1.02367782588526

> <r_i_glide_ligand_efficiency_ln>
-2.07456267256095

> <r_i_glide_gscore>
-8.75232230644136

> <r_i_glide_evdw>
-45.5161590576172

> <r_i_glide_ecoul>
-3.56490683555603

> <r_i_glide_energy>
-49.0810658931732

> <r_i_glide_einternal>
5.89913463592529

> <r_i_glide_emodel>
-67.7656430036081

> <i_i_glide_confnum>
24

> <i_i_glide_posenum>
257

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
32239203

> <s_rge_R1_s_m_title>
32239203

> <s_rge_R1_s_m_entry_id>
16835

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.458

> <s_rge_R1_s_m_smiles>
O=C1N([*])C[C@@H](C)N1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
350

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
458

> <r_rge_R1_r_sd_MW>
100.1191

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
41.13

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.0452

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
N1C[C@@H](C)NC1=O

> <i_rge_R1_i_sd_canvasUID>
402

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
N1C[C@@H](C)NC1=O

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
1d1602ad1280bde2a36972de1cf8ac3b87c6d42ec9ce4251811a8a92

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-43.9289382795905

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-9.6316500602079

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.12771207387595

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.383838719996561

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.8139067601473

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
33.7012561329702

> <r_psp_MMGBSA_dG_Bind_vdW>
-49.928510945987

> <r_psp_Lig_Strain_Energy>
4.49347137192424

> <r_psp_Lig_Strain_Coulomb>
0.708370432201189

> <r_psp_Lig_Strain_Covalent>
3.12791294198921

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.00695178840574928

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.333460449310394

> <r_psp_Lig_Strain_vdW>
0.99760023544995

> <r_psp_Ligand_Energy>
-0.488972246564174

> <r_psp_Ligand_Coulomb>
-17.6069627036929

> <r_psp_Ligand_Covalent>
21.5795774123564

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.29552728292397

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.6526277086118

> <r_psp_Ligand_vdW>
9.48656803630821

> <r_psp_Complex_Energy>
-34139.66895126

> <r_psp_Complex_Coulomb>
-26486.1544267069

> <r_psp_Complex_Covalent>
4415.11381530764

> <r_psp_Complex_Hbond>
-550.481443803178

> <r_psp_Complex_Lipo>
-2172.63406638055

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5185.50315193823

> <r_psp_Complex_vdW>
-4063.75714375117

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.4224096514663

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-10.3400204924474

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.383838719996334

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.8069549717366

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
34.0347165822823

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.9261111814417

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.75715753118362

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.63573629677543

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.4124748163127

> <r_i_glide_lipo>
-3.68350789245025

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.91192033285917

> <r_i_glide_erotb>
0.653649897082324

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
624

> <s_rge_R1_s_st_Chirality_1>
4_R_3_6_5_9

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   340.424

> <r_qp_dipole>
     8.076

> <r_qp_SASA>
   595.663

> <r_qp_FOSA>
   324.565

> <r_qp_FISA>
   109.683

> <r_qp_PISA>
   161.415

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1092.046

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0597308

> <r_qp_ACxDN^.5/SA>
   0.0130850

> <r_qp_glob>
   0.8609778

> <r_qp_QPpolrz>
    37.807

> <r_qp_QPlogPC16>
    10.996

> <r_qp_QPlogPoct>
    19.973

> <r_qp_QPlogPw>
    11.382

> <r_qp_QPlogPo/w>
     3.339

> <r_qp_QPlogS>
    -4.926

> <r_qp_CIQPlogS>
    -4.839

> <r_qp_QPlogHERG>
    -4.551

> <r_qp_QPPCaco>
   903.180

> <r_qp_QPlogBB>
    -0.544

> <r_qp_QPPMDCK>
   443.147

> <r_qp_QPlogKp>
    -2.780

> <r_qp_IP(eV)>
     8.476

> <r_qp_EA(eV)>
     0.567

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.513

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    90.126

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
8

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00668829340892838

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,32329348
                    3D
 Structure written by MMmdl.
 54 57  0  0  1  0            999 V2000
   -3.5026    1.7205   -0.1969 C   0  0  0  0  0  0
   -2.4072    0.8586   -0.0759 C   0  0  0  0  0  0
   -1.0643    1.3225    0.0697 C   0  0  0  0  0  0
   -0.8574    2.7180    0.0859 C   0  0  0  0  0  0
   -1.9457    3.5788   -0.0382 C   0  0  0  0  0  0
   -3.2388    3.0880   -0.1755 C   0  0  0  0  0  0
   -0.2230    0.1424    0.1696 C   0  0  0  0  0  0
   -1.0625   -0.9721    0.0573 C   0  0  0  0  0  0
   -2.3561   -0.5136   -0.0667 N   0  0  0  0  0  0
   -0.7166   -2.3822    0.1108 C   0  0  0  0  0  0
   -1.6988   -3.2287   -0.2619 N   0  0  0  0  0  0
    0.4076   -2.7558    0.4502 O   0  0  0  0  0  0
   -1.6039   -4.6896   -0.2958 C   0  0  0  0  0  0
   -1.5170   -5.3727    1.0953 C   0  0  0  0  0  0
   -1.4717   -6.9123    1.0275 C   0  0  0  0  0  0
   -2.6000   -7.4935    0.1602 C   0  0  0  0  0  0
   -2.5918   -6.8809   -1.2495 C   0  0  0  0  0  0
   -2.6638   -5.3417   -1.2166 C   0  0  0  0  0  0
   -4.5121    1.3517   -0.3046 H   0  0  0  0  0  0
    0.1236    3.1492    0.1841 H   0  0  0  0  0  0
   -1.7825    4.6466   -0.0281 H   0  0  0  0  0  0
   -4.0591    3.7847   -0.2689 H   0  0  0  0  0  0
   -3.1397   -1.1452   -0.1435 H   0  0  0  0  0  0
   -2.6111   -2.8446   -0.4571 H   0  0  0  0  0  0
   -0.6531   -4.9193   -0.7842 H   0  0  0  0  0  0
   -0.6423   -5.0172    1.6416 H   0  0  0  0  0  0
   -2.3920   -5.0878    1.6818 H   0  0  0  0  0  0
   -0.5080   -7.2264    0.6234 H   0  0  0  0  0  0
   -1.5266   -7.3282    2.0343 H   0  0  0  0  0  0
   -2.4970   -8.5774    0.0948 H   0  0  0  0  0  0
   -3.5636   -7.3057    0.6367 H   0  0  0  0  0  0
   -1.6845   -7.1883   -1.7721 H   0  0  0  0  0  0
   -3.4247   -7.2779   -1.8312 H   0  0  0  0  0  0
   -3.6578   -5.0620   -0.8634 H   0  0  0  0  0  0
   -2.5694   -4.9553   -2.2328 H   0  0  0  0  0  0
    3.4188    0.8243    0.9416 C   0  0  0  0  0  0
    2.1555    1.1563    0.1278 C   0  0  2  0  0  0
    1.1467    0.1237    0.3398 N   0  0  0  0  0  0
    2.5184    1.3902   -1.3645 C   0  0  0  0  0  0
    2.9555    0.1986   -2.2299 C   0  0  0  0  0  0
    2.3241    0.9477   -3.4173 C   0  0  0  0  0  0
    1.4290    1.6889   -2.4069 C   0  0  0  0  0  0
    4.1727    1.6059    0.8414 H   0  0  0  0  0  0
    3.8701   -0.1153    0.6196 H   0  0  0  0  0  0
    3.1910    0.7326    2.0046 H   0  0  0  0  0  0
    1.7853    2.0837    0.5531 H   0  0  0  0  0  0
    1.5880   -0.7820    0.4169 H   0  0  0  0  0  0
    3.2751    2.1797   -1.3701 H   0  0  0  0  0  0
    4.0290    0.0177   -2.2893 H   0  0  0  0  0  0
    2.4275   -0.7332   -2.0153 H   0  0  0  0  0  0
    3.0231    1.6007   -3.9442 H   0  0  0  0  0  0
    1.7998    0.3237   -4.1421 H   0  0  0  0  0  0
    0.4875    1.1589   -2.2619 H   0  0  0  0  0  0
    1.2405    2.7425   -2.6155 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 46  1  0  0  0
 38 47  1  0  0  0
 39 42  1  0  0  0
 39 40  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
 41 42  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
 42 53  1  0  0  0
 42 54  1  0  0  0
M  END
> <s_m_entry_id>
7949

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34107.5532367496

> <r_psp_Prime_Solv_GB>
-5184.53676845824

> <r_psp_Prime_Coulomb>
-26470.4935635399

> <r_psp_Prime_vdW>
-4055.35919682858

> <r_psp_Prime_Covalent>
4428.65204280739

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.41662473479

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.14659200793

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.964750650498

> <r_psp_Prime_Bond_SGB>
49967.090925197

> <r_psp_Prime_Angle_Covalent>
2227.33271834745

> <r_psp_Prime_Angle_SGB>
-21650.5987289324

> <r_psp_Prime_Torsion_Covalent>
1734.35457380944

> <r_psp_Prime_NB14_LJ>
4241.82914264231

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25557.6391135541

> <r_psp_Prime_NB14_SGB>
-15619.5766548961

> <r_psp_Prime_NBShort_LJ>
-7882.34744333967

> <r_psp_Prime_NBShort_Lipo>
-2179.41662473479

> <r_psp_Prime_NBShort_Elec>
-53046.5168231018

> <r_psp_Prime_NBShort_SGB>
18017.6229699064

> <r_psp_Prime_NBLong_LJ>
-414.840896131214

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.38414600779

> <r_psp_Prime_NBLong_SGB>
-1160.14057478231

> <r_psp_Prime_Self_SGB>
-34738.9347049508

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
873

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIMl0xW0NIMl1bQ0gyXVtDSF0xW0NASF0oW0NIM10pW05IXWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
47.224095

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,32329348-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1083

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.45142146922567

> <r_i_glide_ligand_efficiency>
-0.338056858769027

> <r_i_glide_ligand_efficiency_sa>
-0.988484250504553

> <r_i_glide_ligand_efficiency_ln>
-2.00324015687039

> <r_i_glide_gscore>
-8.45142146922567

> <r_i_glide_evdw>
-44.5068206787109

> <r_i_glide_ecoul>
-1.10301494598389

> <r_i_glide_energy>
-45.6098356246948

> <r_i_glide_einternal>
1.58829343318939

> <r_i_glide_emodel>
-61.4460378233698

> <i_i_glide_confnum>
177

> <i_i_glide_posenum>
149

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
32329348

> <s_rge_R1_s_m_title>
32329348

> <s_rge_R1_s_m_entry_id>
16837

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.459

> <s_rge_R1_s_m_smiles>
[*]N[C@@H](C)C1CCC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
351

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
459

> <r_rge_R1_r_sd_MW>
99.1741

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.02

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.0063

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
C[C@H](N)C1CCC1

> <i_rge_R1_i_sd_canvasUID>
403

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
C[C@H](N)C1CCC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
d25b4c7eceb072b36eeb950fd5b1945b3d10fbb553a7278cc2d30b4f

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-43.2222516383918

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.08597595842002

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.26581839746723

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0489869247487604

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.9835711793294

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
29.5368263713754

> <r_psp_MMGBSA_dG_Bind_vdW>
-44.9063623446464

> <r_psp_Lig_Strain_Energy>
6.78960571592231

> <r_psp_Lig_Strain_Coulomb>
-0.0855668949691548

> <r_psp_Lig_Strain_Covalent>
3.26601926558173

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0110065615775403

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.607290336850724

> <r_psp_Lig_Strain_vdW>
3.01286957003659

> <r_psp_Ligand_Energy>
30.9200556225375

> <r_psp_Ligand_Coulomb>
-7.49177363852691

> <r_psp_Ligand_Covalent>
34.9796985885106

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.90842121798175

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-7.52181446702352

> <r_psp_Ligand_vdW>
12.862366357559

> <r_psp_Complex_Energy>
-34107.5532367496

> <r_psp_Complex_Coulomb>
-26470.4935635399

> <r_psp_Complex_Covalent>
4428.65204280739

> <r_psp_Complex_Hbond>
-550.14659200793

> <r_psp_Complex_Lipo>
-2179.41662473479

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5184.53676845824

> <r_psp_Complex_vdW>
-4055.35919682858

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.0118573542568

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.00040906349386

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.00020086811400688

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0489869247485331

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.9725646177471

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.9295360345268

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-47.9192319146873

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.72889006553567

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.59333509830351

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.2449689046589

> <r_i_glide_lipo>
-5.1630037097771

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.88294287103798

> <r_i_glide_erotb>
0.985318387422532

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1154

> <s_rge_R1_s_st_Chirality_1>
2_S_3_4_1_11

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   339.480

> <r_qp_dipole>
     4.019

> <r_qp_SASA>
   667.856

> <r_qp_FOSA>
   458.779

> <r_qp_FISA>
    51.389

> <r_qp_PISA>
   157.688

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1183.797

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0136445

> <r_qp_ACxDN^.5/SA>
   0.0052939

> <r_qp_glob>
   0.8103395

> <r_qp_QPpolrz>
    39.517

> <r_qp_QPlogPC16>
    11.149

> <r_qp_QPlogPoct>
    16.850

> <r_qp_QPlogPw>
     7.037

> <r_qp_QPlogPo/w>
     4.738

> <r_qp_QPlogS>
    -5.257

> <r_qp_CIQPlogS>
    -4.169

> <r_qp_QPlogHERG>
    -6.079

> <r_qp_QPPCaco>
   804.414

> <r_qp_QPlogBB>
     0.139

> <r_qp_QPPMDCK>
   432.578

> <r_qp_QPlogKp>
    -3.494

> <r_qp_IP(eV)>
     7.389

> <r_qp_EA(eV)>
     0.187

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     1.033

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    58.282

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000603402577909511

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,32329348
                    3D
 Structure written by MMmdl.
 54 57  0  0  1  0            999 V2000
   -3.5124    1.6636   -0.2341 C   0  0  0  0  0  0
   -2.4001    0.8228   -0.1157 C   0  0  0  0  0  0
   -1.0619    1.3124   -0.0290 C   0  0  0  0  0  0
   -0.8759    2.7101   -0.0680 C   0  0  0  0  0  0
   -1.9812    3.5501   -0.1864 C   0  0  0  0  0  0
   -3.2699    3.0351   -0.2669 C   0  0  0  0  0  0
   -0.1975    0.1517    0.0860 C   0  0  0  0  0  0
   -1.0209   -0.9804    0.0602 C   0  0  0  0  0  0
   -2.3246   -0.5476   -0.0568 N   0  0  0  0  0  0
   -0.6455   -2.3823    0.1521 C   0  0  0  0  0  0
   -1.6621   -3.2614    0.0345 N   0  0  0  0  0  0
    0.5282   -2.7239    0.3088 O   0  0  0  0  0  0
   -1.5449   -4.7202    0.0933 C   0  0  0  0  0  0
   -1.1758   -5.2947    1.4876 C   0  0  0  0  0  0
   -1.1098   -6.8345    1.5237 C   0  0  0  0  0  0
   -2.3735   -7.4879    0.9414 C   0  0  0  0  0  0
   -2.6535   -6.9850   -0.4840 C   0  0  0  0  0  0
   -2.7486   -5.4481   -0.5527 C   0  0  0  0  0  0
   -4.5189    1.2767   -0.2974 H   0  0  0  0  0  0
    0.1034    3.1549   -0.0133 H   0  0  0  0  0  0
   -1.8348    4.6200   -0.2165 H   0  0  0  0  0  0
   -4.1036    3.7163   -0.3571 H   0  0  0  0  0  0
   -3.0993   -1.1938   -0.0906 H   0  0  0  0  0  0
   -2.6028   -2.8991   -0.0082 H   0  0  0  0  0  0
   -0.7017   -4.9800   -0.5521 H   0  0  0  0  0  0
   -0.2208   -4.8916    1.8270 H   0  0  0  0  0  0
   -1.9274   -4.9737    2.2105 H   0  0  0  0  0  0
   -0.2382   -7.1702    0.9596 H   0  0  0  0  0  0
   -0.9549   -7.1746    2.5485 H   0  0  0  0  0  0
   -2.2633   -8.5730    0.9373 H   0  0  0  0  0  0
   -3.2289   -7.2696    1.5829 H   0  0  0  0  0  0
   -1.8601   -7.3274   -1.1503 H   0  0  0  0  0  0
   -3.5760   -7.4298   -0.8594 H   0  0  0  0  0  0
   -3.6608   -5.1474   -0.0348 H   0  0  0  0  0  0
   -2.8608   -5.1411   -1.5937 H   0  0  0  0  0  0
    2.2744    1.7238   -1.3767 C   0  0  0  0  0  0
    2.1229    1.2724    0.0906 C   0  0  1  0  0  0
    1.1773    0.1694    0.2048 N   0  0  0  0  0  0
    3.4967    0.8816    0.7012 C   0  0  0  0  0  0
    4.4177    2.0810    1.0054 C   0  0  0  0  0  0
    3.9384    2.0632    2.4616 C   0  0  0  0  0  0
    3.4656    0.6253    2.2228 C   0  0  0  0  0  0
    2.9309    2.5888   -1.4668 H   0  0  0  0  0  0
    1.3160    2.0061   -1.8124 H   0  0  0  0  0  0
    2.6897    0.9279   -1.9964 H   0  0  0  0  0  0
    1.7349    2.0964    0.6867 H   0  0  0  0  0  0
    1.6604   -0.7175    0.2363 H   0  0  0  0  0  0
    3.9525    0.0843    0.1111 H   0  0  0  0  0  0
    5.4740    1.8318    0.8878 H   0  0  0  0  0  0
    4.2370    2.9875    0.4272 H   0  0  0  0  0  0
    4.7177    2.1827    3.2148 H   0  0  0  0  0  0
    3.1223    2.7607    2.6588 H   0  0  0  0  0  0
    2.5019    0.3333    2.6417 H   0  0  0  0  0  0
    4.1895   -0.1316    2.5307 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 46  1  0  0  0
 38 47  1  0  0  0
 39 42  1  0  0  0
 39 40  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
 41 42  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
 42 53  1  0  0  0
 42 54  1  0  0  0
M  END
> <s_m_entry_id>
7972

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34102.694513759

> <r_psp_Prime_Solv_GB>
-5188.20082325191

> <r_psp_Prime_Coulomb>
-26471.2216706023

> <r_psp_Prime_vdW>
-4055.41731248954

> <r_psp_Prime_Covalent>
4437.89651004426

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.28811964071

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.210563831248

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.980072429185

> <r_psp_Prime_Bond_SGB>
49971.7149150993

> <r_psp_Prime_Angle_Covalent>
2229.2410282377

> <r_psp_Prime_Angle_SGB>
-21650.9453855884

> <r_psp_Prime_Torsion_Covalent>
1741.67540937738

> <r_psp_Prime_NB14_LJ>
4242.0499494041

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25559.1021792374

> <r_psp_Prime_NB14_SGB>
-15623.6199511817

> <r_psp_Prime_NBShort_LJ>
-7882.16768875643

> <r_psp_Prime_NBShort_Lipo>
-2179.28811964071

> <r_psp_Prime_NBShort_Elec>
-53048.038203864

> <r_psp_Prime_NBShort_SGB>
18021.0832301257

> <r_psp_Prime_NBLong_LJ>
-415.299573137212

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.71435402422

> <r_psp_Prime_NBLong_SGB>
-1163.99877546086

> <r_psp_Prime_Self_SGB>
-34742.4348562459

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
896

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIMl0xW0NIMl1bQ0gyXVtDSF0xW0NAQEhdKFtDSDNdKVtOSF1jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
47.176402

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,32329348-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1084

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.10928486476011

> <r_i_glide_ligand_efficiency>
-0.324371394590404

> <r_i_glide_ligand_efficiency_sa>
-0.948467710533521

> <r_i_glide_ligand_efficiency_ln>
-1.92214352860538

> <r_i_glide_gscore>
-8.10928486476011

> <r_i_glide_evdw>
-43.4350776672363

> <r_i_glide_ecoul>
-1.00158047676086

> <r_i_glide_energy>
-44.4366581439972

> <r_i_glide_einternal>
8.50827217102051

> <r_i_glide_emodel>
-57.5256810549283

> <i_i_glide_confnum>
317

> <i_i_glide_posenum>
383

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
32329348

> <s_rge_R1_s_m_title>
32329348

> <s_rge_R1_s_m_entry_id>
16837

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.459

> <s_rge_R1_s_m_smiles>
[*]N[C@@H](C)C1CCC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
351

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
459

> <r_rge_R1_r_sd_MW>
99.1741

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.02

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.0063

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
C[C@H](N)C1CCC1

> <i_rge_R1_i_sd_canvasUID>
403

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
C[C@H](N)C1CCC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
2714480de73d5bbe4157ab64704d7bccaa5608b90c1b84909a617522

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-44.9343839141802

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.93206168672987

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.7426725075984

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.112958748067058

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.501488206361

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
25.3581767740689

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.4887245545938

> <r_psp_Lig_Strain_Energy>
10.2511315108257

> <r_psp_Lig_Strain_Coulomb>
-0.940857753188624

> <r_psp_Lig_Strain_Covalent>
6.74287337571207

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0363617956062652

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.045954871641456

> <r_psp_Lig_Strain_vdW>
4.36679922105456

> <r_psp_Ligand_Energy>
37.4909108889477

> <r_psp_Ligand_Coulomb>
-7.3737949725906

> <r_psp_Ligand_Covalent>
40.7473117152528

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.26199909687091

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-7.00721966338654

> <r_psp_Ligand_vdW>
13.386612906543

> <r_psp_Complex_Energy>
-34102.694513759

> <r_psp_Complex_Coulomb>
-26471.2216706023

> <r_psp_Complex_Covalent>
4437.89651004426

> <r_psp_Complex_Hbond>
-550.210563831248

> <r_psp_Complex_Lipo>
-2179.28811964071

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.20082325191

> <r_psp_Complex_vdW>
-4055.41731248954

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-55.185515424957

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.99120393358317

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.112958748066831

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.5378500019624

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
25.312221902429

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.8555237756527

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.79737535656721

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.69606303485081

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.6507955624847

> <r_i_glide_lipo>
-4.83008512603419

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.94252717127251

> <r_i_glide_erotb>
0.985318387422532

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1723

> <s_rge_R1_s_st_Chirality_1>
2_S_3_4_1_11

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   339.480

> <r_qp_dipole>
     3.618

> <r_qp_SASA>
   679.637

> <r_qp_FOSA>
   464.620

> <r_qp_FISA>
    52.308

> <r_qp_PISA>
   162.709

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1195.775

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0109496

> <r_qp_ACxDN^.5/SA>
   0.0052021

> <r_qp_glob>
   0.8016550

> <r_qp_QPpolrz>
    40.044

> <r_qp_QPlogPC16>
    11.316

> <r_qp_QPlogPoct>
    16.978

> <r_qp_QPlogPw>
     7.106

> <r_qp_QPlogPo/w>
     4.811

> <r_qp_QPlogS>
    -5.471

> <r_qp_CIQPlogS>
    -4.169

> <r_qp_QPlogHERG>
    -6.244

> <r_qp_QPPCaco>
   788.430

> <r_qp_QPlogBB>
     0.118

> <r_qp_QPPMDCK>
   423.294

> <r_qp_QPlogKp>
    -3.493

> <r_qp_IP(eV)>
     7.350

> <r_qp_EA(eV)>
     0.170

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     1.064

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    58.326

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00036921092555252

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,32345160
                    3D
 Structure written by MMmdl.
 45 47  0  0  1  0            999 V2000
   -3.3269    1.6957    0.3039 C   0  0  0  0  0  0
   -2.2847    0.7653    0.2209 C   0  0  0  0  0  0
   -0.9236    1.1501    0.0626 C   0  0  0  0  0  0
   -0.6222    2.5214   -0.0123 C   0  0  0  0  0  0
   -1.6569    3.4517    0.0693 C   0  0  0  0  0  0
   -2.9790    3.0440    0.2235 C   0  0  0  0  0  0
   -0.1286   -0.0511    0.0176 C   0  0  0  0  0  0
   -1.0205   -1.1243    0.1384 C   0  0  0  0  0  0
   -2.2932   -0.6076    0.2723 N   0  0  0  0  0  0
   -0.7270   -2.5415    0.2186 C   0  0  0  0  0  0
   -1.7782   -3.3563   -0.0064 N   0  0  0  0  0  0
    0.4045   -2.9499    0.4842 O   0  0  0  0  0  0
   -1.7420   -4.8205    0.0018 C   0  0  0  0  0  0
   -3.1401   -5.4579    0.1897 C   0  0  0  0  0  0
   -3.1250   -6.9992    0.1789 C   0  0  0  0  0  0
   -2.3953   -7.5651   -1.0498 C   0  0  0  0  0  0
   -0.9681   -7.0042   -1.1566 C   0  0  0  0  0  0
   -0.9441   -5.4630   -1.1649 C   0  0  0  0  0  0
   -4.3567    1.3935    0.4262 H   0  0  0  0  0  0
    0.3978    2.8563   -0.1306 H   0  0  0  0  0  0
   -1.4300    4.5064    0.0130 H   0  0  0  0  0  0
   -3.7556    3.7926    0.2840 H   0  0  0  0  0  0
   -3.0993   -1.2024    0.3978 H   0  0  0  0  0  0
   -2.6446   -2.9409   -0.3147 H   0  0  0  0  0  0
   -1.1991   -5.1036    0.9076 H   0  0  0  0  0  0
   -3.5919   -5.1094    1.1197 H   0  0  0  0  0  0
   -3.7904   -5.1260   -0.6213 H   0  0  0  0  0  0
   -2.6393   -7.3620    1.0861 H   0  0  0  0  0  0
   -4.1466   -7.3798    0.2110 H   0  0  0  0  0  0
   -2.3637   -8.6539   -0.9946 H   0  0  0  0  0  0
   -2.9545   -7.3207   -1.9545 H   0  0  0  0  0  0
   -0.3734   -7.3692   -0.3176 H   0  0  0  0  0  0
   -0.4856   -7.3861   -2.0572 H   0  0  0  0  0  0
   -1.3714   -5.1256   -2.1105 H   0  0  0  0  0  0
    0.0932   -5.1257   -1.1507 H   0  0  0  0  0  0
    4.2257    0.2397    2.2907 F   0  0  0  0  0  0
    3.6311    0.0452    1.1142 C   0  0  0  0  0  0
    4.0953   -1.0885    0.5885 F   0  0  0  0  0  0
    2.0987    0.0735    1.2241 C   0  0  0  0  0  0
    1.3839   -0.0784   -0.1313 C   0  0  0  0  0  0
    3.9799    0.8471    0.4627 H   0  0  0  0  0  0
    1.7781   -0.7242    1.8962 H   0  0  0  0  0  0
    1.7939    1.0091    1.6954 H   0  0  0  0  0  0
    1.7095   -1.0015   -0.6113 H   0  0  0  0  0  0
    1.7086    0.7152   -0.8057 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 41  1  0  0  0
 39 40  1  0  0  0
 39 42  1  0  0  0
 39 43  1  0  0  0
 40 44  1  0  0  0
 40 45  1  0  0  0
M  END
> <s_m_entry_id>
7994

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34120.8119297727

> <r_psp_Prime_Solv_GB>
-5197.83263003689

> <r_psp_Prime_Coulomb>
-26461.5584086795

> <r_psp_Prime_vdW>
-4057.04314209896

> <r_psp_Prime_Covalent>
4413.39349273199

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2171.42110261857

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.097605083181

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.467812859576

> <r_psp_Prime_Bond_SGB>
49967.7229480117

> <r_psp_Prime_Angle_Covalent>
2223.73072859865

> <r_psp_Prime_Angle_SGB>
-21652.0307410102

> <r_psp_Prime_Torsion_Covalent>
1722.19495127377

> <r_psp_Prime_NB14_LJ>
4237.76108826065

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25571.0936969697

> <r_psp_Prime_NB14_SGB>
-15623.7616769403

> <r_psp_Prime_NBShort_LJ>
-7880.17143686006

> <r_psp_Prime_NBShort_Lipo>
-2171.42110261857

> <r_psp_Prime_NBShort_Elec>
-53053.3263455927

> <r_psp_Prime_NBShort_SGB>
18017.4963460226

> <r_psp_Prime_NBLong_LJ>
-414.632793499545

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1020.67423994351

> <r_psp_Prime_NBLong_SGB>
-1170.10558008373

> <r_psp_Prime_Self_SGB>
-34737.1539260369

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
918

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NIMl1bQ0hdKEYpRiljKFtuSF0yKUMoPU8pW05IXVtDSF0zW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTM=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
31.186227

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,32345160-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2475

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-7.37535431136528

> <r_i_glide_ligand_efficiency>
-0.320667578755012

> <r_i_glide_ligand_efficiency_sa>
-0.911935937777207

> <r_i_glide_ligand_efficiency_ln>
-1.78342754850358

> <r_i_glide_gscore>
-7.37535431136528

> <r_i_glide_evdw>
-37.7210464477539

> <r_i_glide_ecoul>
-0.266157358884811

> <r_i_glide_energy>
-37.9872038066387

> <r_i_glide_einternal>
2.99699378013611

> <r_i_glide_emodel>
-53.4711612907687

> <i_i_glide_confnum>
179

> <i_i_glide_posenum>
330

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
32345160

> <s_rge_R1_s_m_title>
32345160

> <s_rge_R1_s_m_entry_id>
18049

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.1032

> <s_rge_R1_s_m_smiles>
[*]CCC(F)F

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
856

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
1032

> <r_rge_R1_r_sd_MW>
80.0765

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
5

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
0

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.3082

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
FC(F)CC

> <i_rge_R1_i_sd_canvasUID>
973

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
FC(F)CC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
2303901b6ff9efba68038cbd251a89c7a45d96ab3a99deaf2c5a1c67

> <i_psp_number_heavy_atoms>
23

> <r_psp_MMGBSA_dG_Bind>
-42.9792442097387

> <r_psp_MMGBSA_dG_Bind_Coulomb>
3.1630905061902

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.24500644739146

> <r_psp_MMGBSA_dG_Bind_Hbond>
-2.27373675443232e-013

> <r_psp_MMGBSA_dG_Bind_Lipo>
-19.4501165126771

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
15.9996804070543

> <r_psp_MMGBSA_dG_Bind_vdW>
-44.9369050576024

> <r_psp_Lig_Strain_Energy>
3.19319372640851

> <r_psp_Lig_Strain_Coulomb>
-0.930633047224433

> <r_psp_Lig_Strain_Covalent>
2.2452073155049

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.025716833990971

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.355354188866613

> <r_psp_Lig_Strain_vdW>
1.4975484352704

> <r_psp_Ligand_Energy>
17.4183551708761

> <r_psp_Ligand_Coulomb>
-5.80568524269295

> <r_psp_Ligand_Covalent>
20.7419604631934

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.44635376840881

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-7.28053008135065

> <r_psp_Ligand_vdW>
11.2089638001351

> <r_psp_Complex_Energy>
-34120.8119297727

> <r_psp_Complex_Coulomb>
-26461.5584086795

> <r_psp_Complex_Covalent>
4413.39349273199

> <r_psp_Complex_Hbond>
-550.097605083181

> <r_psp_Complex_Lipo>
-2171.42110261857

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5197.83263003689

> <r_psp_Complex_vdW>
-4057.04314209896

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-46.1724379360967

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
4.09372355337473

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-19.475833346663

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
15.6443262181892

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.4344534928773

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.86866279172777

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.80299418759165

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.3927709641548

> <r_i_glide_lipo>
-3.74471255456065

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.61423573921603

> <r_i_glide_erotb>
0.909569908631823

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2314

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   320.381

> <r_qp_dipole>
     8.284

> <r_qp_SASA>
   618.392

> <r_qp_FOSA>
   314.647

> <r_qp_FISA>
    45.950

> <r_qp_PISA>
   173.907

> <r_qp_WPSA>
    83.888

> <r_qp_volume>
  1062.698

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0645827

> <r_qp_ACxDN^.5/SA>
   0.0057173

> <r_qp_glob>
   0.8144061

> <r_qp_QPpolrz>
    35.468

> <r_qp_QPlogPC16>
     9.506

> <r_qp_QPlogPoct>
    16.564

> <r_qp_QPlogPw>
     7.242

> <r_qp_QPlogPo/w>
     4.870

> <r_qp_QPlogS>
    -6.110

> <r_qp_CIQPlogS>
    -5.086

> <r_qp_QPlogHERG>
    -5.364

> <r_qp_QPPCaco>
  3632.082

> <r_qp_QPlogBB>
     0.066

> <r_qp_QPPMDCK>
  5745.813

> <r_qp_QPlogKp>
    -1.370

> <r_qp_IP(eV)>
     8.549

> <r_qp_EA(eV)>
     0.548

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.743

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
    83.888

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    48.644

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.0106283534274948

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,32441755
                    3D
 Structure written by MMmdl.
 53 56  0  0  1  0            999 V2000
    3.4977   -4.2354    1.7020 C   0  0  0  0  0  0
    2.9694   -3.2942    0.8112 C   0  0  0  0  0  0
    2.3998   -2.0656    1.2492 C   0  0  0  0  0  0
    2.3792   -1.7848    2.6256 C   0  0  0  0  0  0
    2.9061   -2.7196    3.5150 C   0  0  0  0  0  0
    3.4509   -3.9175    3.0598 C   0  0  0  0  0  0
    1.9471   -1.3717    0.0754 C   0  0  0  0  0  0
    2.2907   -2.1414   -1.0373 C   0  0  0  0  0  0
    2.8763   -3.2994   -0.5632 N   0  0  0  0  0  0
    2.0754   -1.8533   -2.4407 C   0  0  0  0  0  0
    2.6068   -2.7464   -3.3011 N   0  0  0  0  0  0
    1.4622   -0.8482   -2.8005 O   0  0  0  0  0  0
    2.5199   -2.6841   -4.7620 C   0  0  0  0  0  0
    3.6126   -3.5221   -5.4692 C   0  0  0  0  0  0
    3.5242   -3.4828   -7.0076 C   0  0  0  0  0  0
    2.1150   -3.8234   -7.5188 C   0  0  0  0  0  0
    1.0551   -2.9072   -6.8861 C   0  0  0  0  0  0
    1.1025   -2.9313   -5.3454 C   0  0  0  0  0  0
    3.9284   -5.1664    1.3635 H   0  0  0  0  0  0
    1.9608   -0.8602    2.9949 H   0  0  0  0  0  0
    2.8927   -2.5116    4.5750 H   0  0  0  0  0  0
    3.8511   -4.6179    3.7784 H   0  0  0  0  0  0
    3.1973   -4.0268   -1.1854 H   0  0  0  0  0  0
    3.0364   -3.5779   -2.9243 H   0  0  0  0  0  0
    2.7614   -1.6532   -5.0344 H   0  0  0  0  0  0
    4.6039   -3.1887   -5.1583 H   0  0  0  0  0  0
    3.5169   -4.5632   -5.1562 H   0  0  0  0  0  0
    3.8063   -2.4894   -7.3600 H   0  0  0  0  0  0
    4.2510   -4.1731   -7.4377 H   0  0  0  0  0  0
    2.0825   -3.7340   -8.6054 H   0  0  0  0  0  0
    1.8835   -4.8649   -7.2902 H   0  0  0  0  0  0
    1.2077   -1.8845   -7.2347 H   0  0  0  0  0  0
    0.0616   -3.1979   -7.2301 H   0  0  0  0  0  0
    0.7517   -3.9099   -5.0140 H   0  0  0  0  0  0
    0.3955   -2.1962   -4.9585 H   0  0  0  0  0  0
   -2.2208   -0.8144    1.2567 N   0  3  0  0  0  0
   -0.6878   -0.7796    1.3163 C   0  0  0  0  0  0
   -0.0788   -0.1433    0.0369 C   0  0  2  0  0  0
    1.3517   -0.1356    0.0716 O   0  0  0  0  0  0
   -0.4930    1.3330   -0.1601 C   0  0  0  0  0  0
   -0.1946    2.0346   -1.4621 C   0  0  0  0  0  0
   -1.6258    1.6946   -1.0904 C   0  0  0  0  0  0
   -2.5929   -1.2282    2.0994 H   0  0  0  0  0  0
   -0.4488   -0.2243    2.2238 H   0  0  0  0  0  0
   -0.4161   -1.8272    1.4456 H   0  0  0  0  0  0
   -0.3945   -0.7198   -0.8366 H   0  0  0  0  0  0
   -0.3668    1.9232    0.7486 H   0  0  0  0  0  0
    0.1346    3.0732   -1.4228 H   0  0  0  0  0  0
    0.2914    1.4786   -2.2635 H   0  0  0  0  0  0
   -2.1376    0.8994   -1.6332 H   0  0  0  0  0  0
   -2.3018    2.4976   -0.7956 H   0  0  0  0  0  0
   -2.5249   -1.3592    0.4625 H   0  0  0  0  0  0
   -2.5832    0.1241    1.1650 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 52  1  0  0  0
 36 53  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 46  1  0  0  0
 40 42  1  0  0  0
 40 41  1  0  0  0
 40 47  1  0  0  0
 41 42  1  0  0  0
 41 48  1  0  0  0
 41 49  1  0  0  0
 42 50  1  0  0  0
 42 51  1  0  0  0
M  CHG  1  36   1
M  END
> <s_m_entry_id>
7318

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34105.8351411855

> <r_psp_Prime_Solv_GB>
-5255.81948612688

> <r_psp_Prime_Coulomb>
-26403.2837934263

> <r_psp_Prime_vdW>
-4052.11185243763

> <r_psp_Prime_Covalent>
4429.68531767725

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.38833934257

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.664453541829

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.324323226255

> <r_psp_Prime_Bond_SGB>
49961.2303383722

> <r_psp_Prime_Angle_Covalent>
2226.77302198194

> <r_psp_Prime_Angle_SGB>
-21644.8307160773

> <r_psp_Prime_Torsion_Covalent>
1734.58797246905

> <r_psp_Prime_NB14_LJ>
4240.13859655402

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25601.6842157859

> <r_psp_Prime_NB14_SGB>
-15628.9984748041

> <r_psp_Prime_NBShort_LJ>
-7877.503048735

> <r_psp_Prime_NBShort_Lipo>
-2177.38833934257

> <r_psp_Prime_NBShort_Elec>
-53066.410100435

> <r_psp_Prime_NBShort_SGB>
18005.5996456255

> <r_psp_Prime_NBLong_LJ>
-414.747400256643

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1061.44209122276

> <r_psp_Prime_NBLong_SGB>
-1213.12722396501

> <r_psp_Prime_Self_SGB>
-34735.6930552781

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
242

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE9bQ0BASF0oW0NIMl1bTkgyXSlbQ0hdM1tDSDJdW0NIMl0zKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0039

> <r_epik_Ionization_Penalty_Charging>
  0.0039

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.00385468603535593

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
41.097727

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,32441755-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1087

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.83312992331789

> <r_i_glide_ligand_efficiency>
-0.313325196932715

> <r_i_glide_ligand_efficiency_sa>
-0.916168432677289

> <r_i_glide_ligand_efficiency_ln>
-1.85668653178779

> <r_i_glide_gscore>
-7.83312992331789

> <r_i_glide_evdw>
-38.970027923584

> <r_i_glide_ecoul>
-2.8060154914856

> <r_i_glide_energy>
-41.7760434150696

> <r_i_glide_einternal>
6.13190221786499

> <r_i_glide_emodel>
-56.9130801137699

> <i_i_glide_confnum>
136

> <i_i_glide_posenum>
58

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
32441755

> <s_rge_R1_s_m_title>
32441755

> <s_rge_R1_s_m_entry_id>
16839

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.460

> <s_rge_R1_s_m_smiles>
[*]O[C@@H](CN)C1CC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
352

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
460

> <r_rge_R1_r_sd_MW>
101.1469

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
46.25

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.3381

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NC[C@H](O)C1CC1

> <i_rge_R1_i_sd_canvasUID>
404

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NC[C@H](O)C1CC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
b4a1e951daa8371c2c83287813d2e7fba65f3275df016741956fdd8b

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-37.7558038754796

> <r_psp_MMGBSA_dG_Bind_Coulomb>
45.2107053469736

> <r_psp_MMGBSA_dG_Bind_Covalent>
11.7154814421247

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.566848458647996

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.816830482092

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-28.4403253380278

> <r_psp_MMGBSA_dG_Bind_vdW>
-40.8579863857185

> <r_psp_Lig_Strain_Energy>
14.1739273845481

> <r_psp_Lig_Strain_Coulomb>
-1.45932549660268

> <r_psp_Lig_Strain_Covalent>
11.7156823102379

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.285834138132284

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.682897442539556

> <r_psp_Lig_Strain_vdW>
3.52050726650564

> <r_psp_Ligand_Energy>
27.171703423785

> <r_psp_Ligand_Coulomb>
10.4213151697523

> <r_psp_Ligand_Covalent>
27.5633104137171

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.04687652300304

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-20.8273804262644

> <r_psp_Ligand_vdW>
12.0613347895831

> <r_psp_Complex_Energy>
-34105.8351411855

> <r_psp_Complex_Coulomb>
-26403.2837934263

> <r_psp_Complex_Covalent>
4429.68531767725

> <r_psp_Complex_Hbond>
-550.664453541829

> <r_psp_Complex_Lipo>
-2177.38833934257

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5255.81948612688

> <r_psp_Complex_vdW>
-4052.11185243763

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-51.9297312599738

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
46.6700308435356

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.566848458647769

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.5309963439545

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-29.1232227805658

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-44.3784936522284

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.51023215501918

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.26534823252878

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.9492569686284

> <r_i_glide_lipo>
-4.14918958718382

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.28469852956263

> <r_i_glide_erotb>
0.970161913330597

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2016

> <s_rge_R1_s_st_Chirality_1>
3_R_4_2_5_12

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   341.452

> <r_qp_dipole>
     6.829

> <r_qp_SASA>
   648.200

> <r_qp_FOSA>
   388.642

> <r_qp_FISA>
    92.155

> <r_qp_PISA>
   167.403

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1154.686

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     4.250

> <r_qp_dip^2/V>
   0.0403830

> <r_qp_ACxDN^.5/SA>
   0.0131132

> <r_qp_glob>
   0.8211678

> <r_qp_QPpolrz>
    37.161

> <r_qp_QPlogPC16>
    11.677

> <r_qp_QPlogPoct>
    20.430

> <r_qp_QPlogPw>
    11.545

> <r_qp_QPlogPo/w>
     3.172

> <r_qp_QPlogS>
    -3.621

> <r_qp_CIQPlogS>
    -3.407

> <r_qp_QPlogHERG>
    -5.950

> <r_qp_QPPCaco>
   330.291

> <r_qp_QPlogBB>
    -0.371

> <r_qp_QPPMDCK>
   165.278

> <r_qp_QPlogKp>
    -4.019

> <r_qp_IP(eV)>
     8.458

> <r_qp_EA(eV)>
     0.544

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.365

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    90.601

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    82.219

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00783447447200925

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,32441755
                    3D
 Structure written by MMmdl.
 53 56  0  0  1  0            999 V2000
    3.6184    2.8541    3.4013 C   0  0  0  0  0  0
    3.0251    1.7543    2.7715 C   0  0  0  0  0  0
    2.4671    1.8357    1.4636 C   0  0  0  0  0  0
    2.5197    3.0622    0.7814 C   0  0  0  0  0  0
    3.1145    4.1574    1.4053 C   0  0  0  0  0  0
    3.6498    4.0521    2.6864 C   0  0  0  0  0  0
    1.9291    0.5407    1.1582 C   0  0  0  0  0  0
    2.2406   -0.3111    2.2217 C   0  0  0  0  0  0
    2.8393    0.4562    3.1968 N   0  0  0  0  0  0
    1.9035   -1.6975    2.4339 C   0  0  0  0  0  0
    1.6895   -2.3928    1.3012 N   0  0  0  0  0  0
    1.8316   -2.1800    3.5657 O   0  0  0  0  0  0
    1.2576   -3.7878    1.2162 C   0  0  0  0  0  0
   -0.2031   -4.0377    1.6787 C   0  0  0  0  0  0
   -0.6646   -5.4989    1.5149 C   0  0  0  0  0  0
   -0.4022   -6.0384    0.0999 C   0  0  0  0  0  0
    1.0779   -5.8874   -0.2862 C   0  0  0  0  0  0
    1.5690   -4.4321   -0.1566 C   0  0  0  0  0  0
    4.0379    2.7884    4.3945 H   0  0  0  0  0  0
    2.1014    3.1613   -0.2096 H   0  0  0  0  0  0
    3.1582    5.1047    0.8879 H   0  0  0  0  0  0
    4.1013    4.9227    3.1392 H   0  0  0  0  0  0
    3.1131    0.0644    4.0865 H   0  0  0  0  0  0
    1.7469   -1.8932    0.4254 H   0  0  0  0  0  0
    1.8795   -4.3470    1.9204 H   0  0  0  0  0  0
   -0.3298   -3.7409    2.7206 H   0  0  0  0  0  0
   -0.8708   -3.4082    1.0882 H   0  0  0  0  0  0
   -0.1438   -6.1245    2.2420 H   0  0  0  0  0  0
   -1.7261   -5.5804    1.7523 H   0  0  0  0  0  0
   -0.6965   -7.0869    0.0420 H   0  0  0  0  0  0
   -1.0263   -5.5053   -0.6188 H   0  0  0  0  0  0
    1.6853   -6.5323    0.3509 H   0  0  0  0  0  0
    1.2325   -6.2401   -1.3068 H   0  0  0  0  0  0
    1.0814   -3.8487   -0.9392 H   0  0  0  0  0  0
    2.6410   -4.3946   -0.3563 H   0  0  0  0  0  0
   -2.0324   -1.1398   -1.0788 N   0  3  0  0  0  0
   -0.5671   -0.6920   -1.1590 C   0  0  0  0  0  0
   -0.1388    0.0911    0.1021 C   0  0  1  0  0  0
    1.2824    0.2126   -0.0058 O   0  0  0  0  0  0
   -0.8063    1.4851    0.2206 C   0  0  0  0  0  0
   -2.1410    1.6410    0.9096 C   0  0  0  0  0  0
   -0.8820    2.1816    1.5588 C   0  0  0  0  0  0
   -2.2839   -1.6599   -1.9074 H   0  0  0  0  0  0
   -0.0165   -1.6261   -1.2742 H   0  0  0  0  0  0
   -0.4885   -0.1081   -2.0769 H   0  0  0  0  0  0
   -0.3829   -0.5102    0.9822 H   0  0  0  0  0  0
   -0.6133    2.1091   -0.6531 H   0  0  0  0  0  0
   -2.8624    2.3418    0.4889 H   0  0  0  0  0  0
   -2.6199    0.7618    1.3417 H   0  0  0  0  0  0
   -0.4840    1.6770    2.4401 H   0  0  0  0  0  0
   -0.7154    3.2586    1.5891 H   0  0  0  0  0  0
   -2.6353   -0.3328   -1.0040 H   0  0  0  0  0  0
   -2.1718   -1.7271   -0.2690 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 52  1  0  0  0
 36 53  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 46  1  0  0  0
 40 42  1  0  0  0
 40 41  1  0  0  0
 40 47  1  0  0  0
 41 42  1  0  0  0
 41 48  1  0  0  0
 41 49  1  0  0  0
 42 50  1  0  0  0
 42 51  1  0  0  0
M  CHG  1  36   1
M  END
> <s_m_entry_id>
7234

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34109.1203417871

> <r_psp_Prime_Solv_GB>
-5245.26420078711

> <r_psp_Prime_Coulomb>
-26410.4077028267

> <r_psp_Prime_vdW>
-4052.22695641103

> <r_psp_Prime_Covalent>
4423.26982585388

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.63875975816

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.600013870434

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.339449109432

> <r_psp_Prime_Bond_SGB>
49970.6393174752

> <r_psp_Prime_Angle_Covalent>
2226.34011470297

> <r_psp_Prime_Angle_SGB>
-21647.428429197

> <r_psp_Prime_Torsion_Covalent>
1729.59026204148

> <r_psp_Prime_NB14_LJ>
4239.96163075025

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25596.544942026

> <r_psp_Prime_NB14_SGB>
-15633.8876705212

> <r_psp_Prime_NBShort_LJ>
-7877.67513611127

> <r_psp_Prime_NBShort_Lipo>
-2177.63875975816

> <r_psp_Prime_NBShort_Elec>
-53057.8121805863

> <r_psp_Prime_NBShort_SGB>
18008.3854751865

> <r_psp_Prime_NBLong_LJ>
-414.513451050017

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1050.85953573367

> <r_psp_Prime_NBLong_SGB>
-1200.10292311909

> <r_psp_Prime_Self_SGB>
-34742.8699706115

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
158

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE9bQ0BIXShbQ0gyXVtOSDJdKVtDSF0zW0NIMl1bQ0gyXTMpYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0039

> <r_epik_Ionization_Penalty_Charging>
  0.0039

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.00385468603535593

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
37.755289

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,32441755-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1088

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-8.14140112096723

> <r_i_glide_ligand_efficiency>
-0.325656044838689

> <r_i_glide_ligand_efficiency_sa>
-0.952224050642875

> <r_i_glide_ligand_efficiency_ln>
-1.929756043773

> <r_i_glide_gscore>
-8.14140112096723

> <r_i_glide_evdw>
-36.8794059753418

> <r_i_glide_ecoul>
-3.59804606437683

> <r_i_glide_energy>
-40.4774520397186

> <r_i_glide_einternal>
12.1523408889771

> <r_i_glide_emodel>
-53.8679068603975

> <i_i_glide_confnum>
94

> <i_i_glide_posenum>
181

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
32441755

> <s_rge_R1_s_m_title>
32441755

> <s_rge_R1_s_m_entry_id>
16839

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.460

> <s_rge_R1_s_m_smiles>
[*]O[C@@H](CN)C1CC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
352

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
460

> <r_rge_R1_r_sd_MW>
101.1469

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
46.25

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.3381

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NC[C@H](O)C1CC1

> <i_rge_R1_i_sd_canvasUID>
404

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NC[C@H](O)C1CC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
9dbba9ee1f2a03bf10c5d16e22e4d45ea01030db4b821fc0fb2f57a9

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-42.237462510835

> <r_psp_MMGBSA_dG_Bind_Coulomb>
35.2614999998041

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.76653167015957

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.502408787253216

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.1548621946904

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-16.7751348834536

> <r_psp_MMGBSA_dG_Bind_vdW>
-40.8330883153062

> <r_psp_Lig_Strain_Energy>
9.77262878466834

> <r_psp_Lig_Strain_Coulomb>
-0.357480023627204

> <r_psp_Lig_Strain_Covalent>
5.76673253827077

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.175345766915695

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.145506238715058

> <r_psp_Lig_Strain_vdW>
4.04252426439401

> <r_psp_Ligand_Energy>
28.3681614575171

> <r_psp_Ligand_Coulomb>
13.2466111164944

> <r_psp_Ligand_Covalent>
27.0967683623146

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.95926522598489

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-21.937285541071

> <r_psp_Ligand_vdW>
11.921332745764

> <r_psp_Complex_Energy>
-34109.1203417871

> <r_psp_Complex_Coulomb>
-26410.4077028267

> <r_psp_Complex_Covalent>
4423.26982585388

> <r_psp_Complex_Hbond>
-550.600013870434

> <r_psp_Complex_Lipo>
-2177.63875975816

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5245.26420078711

> <r_psp_Complex_vdW>
-4052.22695641103

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-52.0100912954513

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
35.6189800233915

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.502408787252989

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.330207961601

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-16.9206411221667

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-44.8756125797045

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.6894985004334

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.5342477506501

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.0115443696792

> <r_i_glide_lipo>
-4.80074681584811

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.9271390100261

> <r_i_glide_erotb>
0.970161913330597

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1680

> <s_rge_R1_s_st_Chirality_1>
3_R_4_2_5_12

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   341.452

> <r_qp_dipole>
     1.805

> <r_qp_SASA>
   582.214

> <r_qp_FOSA>
   327.526

> <r_qp_FISA>
    94.437

> <r_qp_PISA>
   160.251

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1104.347

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     4.250

> <r_qp_dip^2/V>
   0.0029511

> <r_qp_ACxDN^.5/SA>
   0.0145994

> <r_qp_glob>
   0.8874683

> <r_qp_QPpolrz>
    35.078

> <r_qp_QPlogPC16>
    11.297

> <r_qp_QPlogPoct>
    19.407

> <r_qp_QPlogPw>
    11.353

> <r_qp_QPlogPo/w>
     2.885

> <r_qp_QPlogS>
    -2.519

> <r_qp_CIQPlogS>
    -3.407

> <r_qp_QPlogHERG>
    -4.843

> <r_qp_QPPCaco>
   314.238

> <r_qp_QPlogBB>
    -0.259

> <r_qp_QPPMDCK>
   156.612

> <r_qp_QPlogKp>
    -4.086

> <r_qp_IP(eV)>
     8.451

> <r_qp_EA(eV)>
     0.576

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.284

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    88.535

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    81.421

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0848468739203755

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,32447503
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
   -3.3260    1.7520    0.3371 C   0  0  0  0  0  0
   -2.2664    0.8459    0.2178 C   0  0  0  0  0  0
   -0.9045    1.2598    0.1783 C   0  0  0  0  0  0
   -0.6210    2.6333    0.2790 C   0  0  0  0  0  0
   -1.6736    3.5387    0.4004 C   0  0  0  0  0  0
   -2.9957    3.1041    0.4264 C   0  0  0  0  0  0
   -0.0983    0.0740    0.0351 C   0  0  0  0  0  0
   -0.9735   -1.0195    0.0290 C   0  0  0  0  0  0
   -2.2592   -0.5256    0.1156 N   0  0  0  0  0  0
   -0.6778   -2.4257   -0.1571 C   0  0  0  0  0  0
   -1.6242   -3.2703    0.3011 N   0  0  0  0  0  0
    0.3724   -2.7982   -0.6828 O   0  0  0  0  0  0
   -1.5748   -4.7319    0.2270 C   0  0  0  0  0  0
   -2.5208   -5.4211    1.2402 C   0  0  0  0  0  0
   -2.4982   -6.9603    1.1613 C   0  0  0  0  0  0
   -2.7162   -7.4720   -0.2715 C   0  0  0  0  0  0
   -1.6913   -6.8619   -1.2413 C   0  0  0  0  0  0
   -1.6941   -5.3209   -1.2044 C   0  0  0  0  0  0
   -4.3562    1.4283    0.3614 H   0  0  0  0  0  0
    0.3986    2.9890    0.2647 H   0  0  0  0  0  0
   -1.4607    4.5951    0.4764 H   0  0  0  0  0  0
   -3.7865    3.8340    0.5209 H   0  0  0  0  0  0
   -3.0651   -1.1332    0.0971 H   0  0  0  0  0  0
   -2.4771   -2.8773    0.6704 H   0  0  0  0  0  0
   -0.5744   -5.0163    0.5641 H   0  0  0  0  0  0
   -2.2749   -5.1104    2.2568 H   0  0  0  0  0  0
   -3.5437   -5.0933    1.0477 H   0  0  0  0  0  0
   -1.5399   -7.3268    1.5333 H   0  0  0  0  0  0
   -3.2582   -7.3766    1.8237 H   0  0  0  0  0  0
   -2.6458   -8.5603   -0.2920 H   0  0  0  0  0  0
   -3.7266   -7.2241   -0.6007 H   0  0  0  0  0  0
   -0.6943   -7.2260   -0.9880 H   0  0  0  0  0  0
   -1.8896   -7.2078   -2.2565 H   0  0  0  0  0  0
   -2.6288   -4.9764   -1.6495 H   0  0  0  0  0  0
   -0.8879   -4.9506   -1.8391 H   0  0  0  0  0  0
    4.4294   -1.0110    0.9953 N   0  0  0  0  0  0
    3.3740   -0.4354    0.3515 C   0  0  0  0  0  0
    3.3963    0.3784   -0.7690 C   0  0  0  0  0  0
    2.0916    0.7035   -1.0349 N   0  0  0  0  0  0
    1.3629    0.0491   -0.0639 C   0  0  0  0  0  0
    2.1327   -0.6226    0.7652 N   0  0  0  0  0  0
    1.6076    1.4892   -2.1589 C   0  0  0  0  0  0
    5.3787   -0.8868    0.6744 H   0  0  0  0  0  0
    4.2947   -1.5967    1.8070 H   0  0  0  0  0  0
    4.2028    0.7400   -1.3899 H   0  0  0  0  0  0
    0.6336    1.1211   -2.4827 H   0  0  0  0  0  0
    2.3145    1.4268   -2.9870 H   0  0  0  0  0  0
    1.5159    2.5308   -1.8519 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 41  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 38 45  1  0  0  0
 39 40  1  0  0  0
 39 42  1  0  0  0
 40 41  2  0  0  0
 42 46  1  0  0  0
 42 47  1  0  0  0
 42 48  1  0  0  0
M  END
> <s_m_entry_id>
7319

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34165.9794445989

> <r_psp_Prime_Solv_GB>
-5187.94629186513

> <r_psp_Prime_Coulomb>
-26520.0497763829

> <r_psp_Prime_vdW>
-4063.58866618362

> <r_psp_Prime_Covalent>
4424.85325611095

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2172.10477010576

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.890662184901

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.828683999199

> <r_psp_Prime_Bond_SGB>
49998.4016835435

> <r_psp_Prime_Angle_Covalent>
2224.84460918045

> <r_psp_Prime_Angle_SGB>
-21676.4653300154

> <r_psp_Prime_Torsion_Covalent>
1732.1799629313

> <r_psp_Prime_NB14_LJ>
4237.26091036872

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25504.7170454868

> <r_psp_Prime_NB14_SGB>
-15609.1546491118

> <r_psp_Prime_NBShort_LJ>
-7885.48134976353

> <r_psp_Prime_NBShort_Lipo>
-2172.10477010576

> <r_psp_Prime_NBShort_Elec>
-53043.425645725

> <r_psp_Prime_NBShort_SGB>
18019.1137729451

> <r_psp_Prime_NBLong_LJ>
-415.368226788815

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.65882385525

> <r_psp_Prime_NBLong_SGB>
-1162.95619068556

> <r_psp_Prime_Self_SGB>
-34756.8855785411

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
243

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKG4zKW4oW0NIM10pW2NIXWMzW05IMl0pYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0056

> <r_epik_Ionization_Penalty_Charging>
  0.0050

> <r_epik_Ionization_Penalty_Neutral>
  0.0007

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.00495315518514823

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
33.702919

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,32447503-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1091

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-9.27316759897989

> <r_i_glide_ligand_efficiency>
-0.370926703959196

> <r_i_glide_ligand_efficiency_sa>
-1.08459626078979

> <r_i_glide_ligand_efficiency_ln>
-2.19801861536647

> <r_i_glide_gscore>
-9.27316759897989

> <r_i_glide_evdw>
-40.2524032592773

> <r_i_glide_ecoul>
-4.45849132537842

> <r_i_glide_energy>
-44.7108945846558

> <r_i_glide_einternal>
2.28193187713623

> <r_i_glide_emodel>
-63.9921223851937

> <i_i_glide_confnum>
24

> <i_i_glide_posenum>
197

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
32447503

> <s_rge_R1_s_m_title>
32447503

> <s_rge_R1_s_m_entry_id>
16844

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.462

> <s_rge_R1_s_m_smiles>
[*]c1nc(N)cn1C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
354

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
462

> <r_rge_R1_r_sd_MW>
97.1185

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
43.84

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.464

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
n1cn(C)cc1N

> <i_rge_R1_i_sd_canvasUID>
406

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
n1cn(C)cc1N

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
ef0a415a2878e53e576ff413d08acdce5c3c211faef8241c1d8eabc0

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-44.9592709688659

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-8.65304338661736

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.51301410294491

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.793057101720478

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.3770176555231

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
30.2933950988181

> <r_psp_MMGBSA_dG_Bind_vdW>
-49.9425620266688

> <r_psp_Lig_Strain_Energy>
4.75811958060572

> <r_psp_Lig_Strain_Coulomb>
1.2392733313938

> <r_psp_Lig_Strain_Covalent>
4.51321497105846

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.00480026878137063

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.64046557953591

> <r_psp_Lig_Strain_vdW>
0.65089712647071

> <r_psp_Ligand_Energy>
-25.7691328962761

> <r_psp_Ligand_Coulomb>
-52.4809190532819

> <r_psp_Ligand_Covalent>
29.9337161865941

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.20312011276024

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.6879066013619

> <r_psp_Ligand_vdW>
9.6690966845338

> <r_psp_Complex_Energy>
-34165.9794445989

> <r_psp_Complex_Coulomb>
-26520.0497763829

> <r_psp_Complex_Covalent>
4424.85325611095

> <r_psp_Complex_Hbond>
-550.890662184901

> <r_psp_Complex_Lipo>
-2172.10477010576

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.94629186513

> <r_psp_Complex_vdW>
-4063.58866618362

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.7173905494201

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-9.89231671805101

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.793057101720251

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.3722173867368

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
31.9338606783558

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.5934591531441

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.79837083875464

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.69755625813195

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.6566945402501

> <r_i_glide_lipo>
-4.21187548512077

> <r_i_glide_hbond>
-0.32

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.72388484262259

> <r_i_glide_erotb>
0.6639865905341

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
129

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   337.424

> <r_qp_dipole>
     5.032

> <r_qp_SASA>
   643.137

> <r_qp_FOSA>
   305.040

> <r_qp_FISA>
   127.609

> <r_qp_PISA>
   210.488

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1116.565

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0226795

> <r_qp_ACxDN^.5/SA>
   0.0139939

> <r_qp_glob>
   0.8093145

> <r_qp_QPpolrz>
    38.615

> <r_qp_QPlogPC16>
    11.864

> <r_qp_QPlogPoct>
    21.154

> <r_qp_QPlogPw>
    13.196

> <r_qp_QPlogPo/w>
     3.173

> <r_qp_QPlogS>
    -5.352

> <r_qp_CIQPlogS>
    -4.792

> <r_qp_QPlogHERG>
    -5.621

> <r_qp_QPPCaco>
   610.640

> <r_qp_QPlogBB>
    -0.916

> <r_qp_QPPMDCK>
   290.275

> <r_qp_QPlogKp>
    -2.842

> <r_qp_IP(eV)>
     7.293

> <r_qp_EA(eV)>
     0.450

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.396

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    95.382

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    89.067

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00215714676373035

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,33508558
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
   -3.1757    1.6826   -0.1250 C   0  0  0  0  0  0
   -2.1537    0.7291   -0.0588 C   0  0  0  0  0  0
   -0.7775    1.0839    0.0123 C   0  0  0  0  0  0
   -0.4389    2.4483    0.0157 C   0  0  0  0  0  0
   -1.4531    3.4018   -0.0517 C   0  0  0  0  0  0
   -2.7911    3.0234   -0.1202 C   0  0  0  0  0  0
   -0.0105   -0.1344    0.0736 C   0  0  0  0  0  0
   -0.9319   -1.1881    0.0287 C   0  0  0  0  0  0
   -2.1985   -0.6440   -0.0367 N   0  0  0  0  0  0
   -0.6880   -2.6114    0.1429 C   0  0  0  0  0  0
   -1.6858   -3.3982   -0.3091 N   0  0  0  0  0  0
    0.3644   -3.0488    0.6104 O   0  0  0  0  0  0
   -1.6967   -4.8625   -0.2871 C   0  0  0  0  0  0
   -1.8226   -5.4936    1.1256 C   0  0  0  0  0  0
   -1.8854   -7.0339    1.1127 C   0  0  0  0  0  0
   -2.9463   -7.5682    0.1369 C   0  0  0  0  0  0
   -2.7268   -7.0164   -1.2808 C   0  0  0  0  0  0
   -2.6868   -5.4758   -1.3067 C   0  0  0  0  0  0
   -4.2177    1.4030   -0.1750 H   0  0  0  0  0  0
    0.5938    2.7597    0.0721 H   0  0  0  0  0  0
   -1.1974    4.4514   -0.0489 H   0  0  0  0  0  0
   -3.5509    3.7896   -0.1690 H   0  0  0  0  0  0
   -3.0265   -1.2213   -0.0527 H   0  0  0  0  0  0
   -2.5371   -2.9569   -0.6232 H   0  0  0  0  0  0
   -0.7150   -5.1781   -0.6503 H   0  0  0  0  0  0
   -0.9932   -5.1784    1.7602 H   0  0  0  0  0  0
   -2.7361   -5.1245    1.5948 H   0  0  0  0  0  0
   -0.9079   -7.4314    0.8352 H   0  0  0  0  0  0
   -2.0874   -7.4042    2.1187 H   0  0  0  0  0  0
   -2.9195   -8.6585    0.1196 H   0  0  0  0  0  0
   -3.9416   -7.2922    0.4887 H   0  0  0  0  0  0
   -1.7897   -7.4083   -1.6796 H   0  0  0  0  0  0
   -3.5124   -7.3778   -1.9456 H   0  0  0  0  0  0
   -3.6917   -5.1129   -1.0846 H   0  0  0  0  0  0
   -2.4456   -5.1396   -2.3164 H   0  0  0  0  0  0
    1.5064   -0.1891    0.1754 C   0  0  0  0  0  0
    1.9886    0.0632    1.5894 C   0  0  0  0  0  0
    1.3713    0.1733    2.8290 C   0  0  0  0  0  0
    2.3590    0.4010    3.7904 C   0  0  0  0  0  0
    3.5475    0.4145    3.0758 C   0  0  0  0  0  0
    3.3274    0.2071    1.7528 O   0  0  0  0  0  0
    2.1892    0.5701    5.1330 N   0  0  0  0  0  0
    1.8958   -1.1430   -0.1789 H   0  0  0  0  0  0
    1.9450    0.5460   -0.5003 H   0  0  0  0  0  0
    0.3103    0.0948    3.0151 H   0  0  0  0  0  0
    4.5790    0.5520    3.3639 H   0  0  0  0  0  0
    2.9678    0.7674    5.7448 H   0  0  0  0  0  0
    1.2910    0.4288    5.5724 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 41  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 38 45  1  0  0  0
 39 40  2  0  0  0
 39 42  1  0  0  0
 40 41  1  0  0  0
 40 46  1  0  0  0
 42 47  1  0  0  0
 42 48  1  0  0  0
M  END
> <s_m_entry_id>
7278

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34136.3698314015

> <r_psp_Prime_Solv_GB>
-5186.05233750856

> <r_psp_Prime_Coulomb>
-26493.8935401407

> <r_psp_Prime_vdW>
-4054.9571045095

> <r_psp_Prime_Covalent>
4425.84741313045

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2180.15409712087

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.907630284883

> <r_psp_Prime_Packing>
-55.8446434070486

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.65987821976

> <r_psp_Prime_Bond_SGB>
49991.1830077664

> <r_psp_Prime_Angle_Covalent>
2227.74123850397

> <r_psp_Prime_Angle_SGB>
-21668.320717048

> <r_psp_Prime_Torsion_Covalent>
1731.44629640672

> <r_psp_Prime_NB14_LJ>
4237.06926901536

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25534.1280182712

> <r_psp_Prime_NB14_SGB>
-15612.4492237326

> <r_psp_Prime_NBShort_LJ>
-7877.28094991976

> <r_psp_Prime_NBShort_Lipo>
-2180.15409712087

> <r_psp_Prime_NBShort_Elec>
-53041.5895739732

> <r_psp_Prime_NBShort_SGB>
18015.5304720904

> <r_psp_Prime_NBLong_LJ>
-414.745423605105

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1013.56801556123

> <r_psp_Prime_NBLong_SGB>
-1159.49388417246

> <r_psp_Prime_Self_SGB>
-34752.5019924123

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
202

> <i_lp_mmshare_version>
53156

> <s_epik_input>
bzFbY0hdYyhbTkgyXSlbY0hdYzFbQ0gyXWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0041

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0041

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
33.827522

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,33508558-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1099

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-9.61133523623952

> <r_i_glide_ligand_efficiency>
-0.384453409449581

> <r_i_glide_ligand_efficiency_sa>
-1.12414858754082

> <r_i_glide_ligand_efficiency_ln>
-2.27817447946332

> <r_i_glide_gscore>
-9.61133523623952

> <r_i_glide_evdw>
-42.6961326599121

> <r_i_glide_ecoul>
-1.69924485683441

> <r_i_glide_energy>
-44.3953775167465

> <r_i_glide_einternal>
1.14167392253876

> <r_i_glide_emodel>
-69.3821388016112

> <i_i_glide_confnum>
69

> <i_i_glide_posenum>
46

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
33508558

> <s_rge_R1_s_m_title>
33508558

> <s_rge_R1_s_m_entry_id>
16851

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.465

> <s_rge_R1_s_m_smiles>
[*]Cc1cc(co1)N

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
357

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
465

> <r_rge_R1_r_sd_MW>
97.1152

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
39.16

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.1052

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1cc(co1)N

> <i_rge_R1_i_sd_canvasUID>
409

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1cc(co1)N

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
e136213107fa283f5cab331a8625656b987bf395f88139300be98694

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-38.4285750168638

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.3046420613282

> <r_psp_MMGBSA_dG_Bind_Covalent>
7.40634257628699

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.810025201701819

> <r_psp_MMGBSA_dG_Bind_Lipo>
-27.3057815980033

> <r_psp_MMGBSA_dG_Bind_Packing>
-9.79839683168393e-007

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
30.2654761738177

> <r_psp_MMGBSA_dG_Bind_vdW>
-42.6799439260049

> <r_psp_Lig_Strain_Energy>
8.3531884511346

> <r_psp_Lig_Strain_Coulomb>
0.856885598837799

> <r_psp_Lig_Strain_Covalent>
7.40654344439951

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0965356667735602

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.448829396465271

> <r_psp_Lig_Strain_vdW>
0.442053137589037

> <r_psp_Ligand_Energy>
-2.69021565081843

> <r_psp_Ligand_Coulomb>
-29.6730841363894

> <r_psp_Ligand_Covalent>
28.0345447327547

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.32368318538758

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.76603331978939

> <r_psp_Ligand_vdW>
11.0380402579932

> <r_psp_Complex_Energy>
-34136.3698314015

> <r_psp_Complex_Coulomb>
-26493.8935401407

> <r_psp_Complex_Covalent>
4425.84741313045

> <r_psp_Complex_Hbond>
-550.907630284883

> <r_psp_Complex_Lipo>
-2180.15409712087

> <r_psp_Complex_Packing>
-55.8446434070486

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5186.05233750856

> <r_psp_Complex_vdW>
-4054.9571045095

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-46.781763467945

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.16152766020605

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.810025201701592

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-27.4023172647717

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-9.79839732906385e-007

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
30.7143055702854

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-43.1219970635984

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.53714300067455

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.30571450101183

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.10872389046063

> <r_i_glide_lipo>
-5.62627955212409

> <r_i_glide_hbond>
-0.169681837079919

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.25567810282126

> <r_i_glide_erotb>
0.829997617306513

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
34

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   337.421

> <r_qp_dipole>
     7.012

> <r_qp_SASA>
   636.432

> <r_qp_FOSA>
   273.601

> <r_qp_FISA>
   112.656

> <r_qp_PISA>
   250.175

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1110.721

> <r_qp_donorHB>
     3.500

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0442702

> <r_qp_ACxDN^.5/SA>
   0.0117582

> <r_qp_glob>
   0.8149853

> <r_qp_QPpolrz>
    37.476

> <r_qp_QPlogPC16>
    11.869

> <r_qp_QPlogPoct>
    19.999

> <r_qp_QPlogPw>
    11.682

> <r_qp_QPlogPo/w>
     3.052

> <r_qp_QPlogS>
    -3.919

> <r_qp_CIQPlogS>
    -3.968

> <r_qp_QPlogHERG>
    -6.445

> <r_qp_QPPCaco>
   211.096

> <r_qp_QPlogBB>
    -0.470

> <r_qp_QPPMDCK>
   101.876

> <r_qp_QPlogKp>
    -4.297

> <r_qp_IP(eV)>
     7.593

> <r_qp_EA(eV)>
     0.432

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.423

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    86.417

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    84.228

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00204981659523385

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,33508558
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
   -3.2864    1.7257    0.2327 C   0  0  0  0  0  0
   -2.2364    0.8071    0.1234 C   0  0  0  0  0  0
   -0.8699    1.2053    0.0757 C   0  0  0  0  0  0
   -0.5730    2.5781    0.1499 C   0  0  0  0  0  0
   -1.6156    3.4961    0.2615 C   0  0  0  0  0  0
   -2.9418    3.0755    0.3012 C   0  0  0  0  0  0
   -0.0770    0.0079   -0.0414 C   0  0  0  0  0  0
   -0.9651   -1.0758   -0.0384 C   0  0  0  0  0  0
   -2.2448   -0.5653    0.0388 N   0  0  0  0  0  0
   -0.6874   -2.4895   -0.1991 C   0  0  0  0  0  0
   -1.6478   -3.3130    0.2682 N   0  0  0  0  0  0
    0.3629   -2.8863   -0.7062 O   0  0  0  0  0  0
   -1.6100   -4.7767    0.2348 C   0  0  0  0  0  0
   -2.5764   -5.4296    1.2526 C   0  0  0  0  0  0
   -2.5644   -6.9706    1.2180 C   0  0  0  0  0  0
   -2.7633   -7.5228   -0.2027 C   0  0  0  0  0  0
   -1.7217   -6.9460   -1.1750 C   0  0  0  0  0  0
   -1.7147   -5.4046   -1.1809 C   0  0  0  0  0  0
   -4.3198    1.4132    0.2653 H   0  0  0  0  0  0
    0.4494    2.9246    0.1249 H   0  0  0  0  0  0
   -1.3913    4.5512    0.3192 H   0  0  0  0  0  0
   -3.7247    3.8147    0.3886 H   0  0  0  0  0  0
   -3.0581   -1.1633    0.0276 H   0  0  0  0  0  0
   -2.5083   -2.9034    0.6000 H   0  0  0  0  0  0
   -0.6174   -5.0593    0.5957 H   0  0  0  0  0  0
   -2.3441   -5.0918    2.2639 H   0  0  0  0  0  0
   -3.5934   -5.0995    1.0349 H   0  0  0  0  0  0
   -1.6152   -7.3332    1.6163 H   0  0  0  0  0  0
   -3.3384   -7.3613    1.8793 H   0  0  0  0  0  0
   -2.6977   -8.6115   -0.1905 H   0  0  0  0  0  0
   -3.7677   -7.2808   -0.5538 H   0  0  0  0  0  0
   -0.7304   -7.3090   -0.8987 H   0  0  0  0  0  0
   -1.9089   -7.3183   -2.1829 H   0  0  0  0  0  0
   -2.6408   -5.0659   -1.6477 H   0  0  0  0  0  0
   -0.8979   -5.0576   -1.8149 H   0  0  0  0  0  0
    4.2363   -1.7193    1.2702 C   0  0  0  0  0  0
    3.3419   -0.8077    0.4672 C   0  0  0  0  0  0
    3.5625    0.1649   -0.4916 C   0  0  0  0  0  0
    2.3211    0.6722   -0.8864 C   0  0  0  0  0  0
    1.3807   -0.0305   -0.1332 C   0  0  0  0  0  0
    2.0094   -0.9149    0.6864 O   0  0  0  0  0  0
    2.0938    1.6424   -1.8198 N   0  0  0  0  0  0
    5.2870   -1.5860    1.0122 H   0  0  0  0  0  0
    3.9935   -2.7684    1.1001 H   0  0  0  0  0  0
    4.1408   -1.5343    2.3401 H   0  0  0  0  0  0
    4.5255    0.4733   -0.8707 H   0  0  0  0  0  0
    1.1582    1.9424   -2.0529 H   0  0  0  0  0  0
    2.8518    2.0883   -2.3159 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 41  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 38 46  1  0  0  0
 39 40  2  0  0  0
 39 42  1  0  0  0
 40 41  1  0  0  0
 42 47  1  0  0  0
 42 48  1  0  0  0
M  END
> <s_m_entry_id>
7337

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34137.8304811446

> <r_psp_Prime_Solv_GB>
-5188.3047616881

> <r_psp_Prime_Coulomb>
-26490.9980564246

> <r_psp_Prime_vdW>
-4060.57528124745

> <r_psp_Prime_Covalent>
4424.0331947842

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.62845454701

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.104588034047

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.788614553483

> <r_psp_Prime_Bond_SGB>
49987.5776917716

> <r_psp_Prime_Angle_Covalent>
2225.43921078416

> <r_psp_Prime_Angle_SGB>
-21664.2117754489

> <r_psp_Prime_Torsion_Covalent>
1730.80536944655

> <r_psp_Prime_NB14_LJ>
4236.47081224544

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25563.3231344488

> <r_psp_Prime_NB14_SGB>
-15621.1895637233

> <r_psp_Prime_NBShort_LJ>
-7882.13794831921

> <r_psp_Prime_NBShort_Lipo>
-2175.62845454701

> <r_psp_Prime_NBShort_Elec>
-53072.2038334482

> <r_psp_Prime_NBShort_SGB>
18022.9623370513

> <r_psp_Prime_NBLong_LJ>
-414.908145173678

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.88264257472

> <r_psp_Prime_NBLong_SGB>
-1163.86169382753

> <r_psp_Prime_Self_SGB>
-34749.5817575112

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
261

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKG8zKWMoW05IMl0pW2NIXWMzW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0032

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0032

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
31.283224

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,33508558-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1101

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.39730325968698

> <r_i_glide_ligand_efficiency>
-0.335892130387479

> <r_i_glide_ligand_efficiency_sa>
-0.982154546325287

> <r_i_glide_ligand_efficiency_ln>
-1.99041251941785

> <r_i_glide_gscore>
-8.39730325968698

> <r_i_glide_evdw>
-38.5644187927246

> <r_i_glide_ecoul>
-0.865180015563965

> <r_i_glide_energy>
-39.4295988082886

> <r_i_glide_einternal>
0.882922351360321

> <r_i_glide_emodel>
-48.4318903897421

> <i_i_glide_confnum>
37

> <i_i_glide_posenum>
400

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
33508558

> <s_rge_R1_s_m_title>
33508558

> <s_rge_R1_s_m_entry_id>
16853

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.465

> <s_rge_R1_s_m_smiles>
[*]c1c(N)cc(o1)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
357

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
465

> <r_rge_R1_r_sd_MW>
97.1152

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
39.16

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.1052

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1cc(co1)N

> <i_rge_R1_i_sd_canvasUID>
409

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1cc(co1)N

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
a9c3d935c28a805bfe42971819c493cfbd2b120ac0971efd2a70d142

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-40.5763864410765

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.91263879715189

> <r_psp_MMGBSA_dG_Bind_Covalent>
7.69100912740396

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00698295086590406

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.4873092526273

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
29.0156522649131

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.8761168326541

> <r_psp_Lig_Strain_Energy>
10.0199287579252

> <r_psp_Lig_Strain_Coulomb>
-0.497889411854818

> <r_psp_Lig_Strain_Covalent>
7.69120999551583

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0688648288718152

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.332442112868051

> <r_psp_Lig_Strain_vdW>
3.09018545826047

> <r_psp_Ligand_Energy>
-2.00305396971504

> <r_psp_Ligand_Coulomb>
-25.1696036844651

> <r_psp_Ligand_Covalent>
25.9356598353827

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.61651295690638

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.7686335904211

> <r_psp_Ligand_vdW>
9.61603642669481

> <r_psp_Complex_Energy>
-34137.8304811446

> <r_psp_Complex_Coulomb>
-26490.9980564246

> <r_psp_Complex_Covalent>
4424.0331947842

> <r_psp_Complex_Hbond>
-550.104588034047

> <r_psp_Complex_Lipo>
-2175.62845454701

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.3047616881

> <r_psp_Complex_vdW>
-4060.57528124745

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.5963151989563

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.41474938533793

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00698295086567668

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.5561740814937

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
29.3480943777831

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.966302290919

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.62305545764306

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.43458318646459

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.61781956271351

> <r_i_glide_lipo>
-5.1062158211741

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.89708759038726

> <r_i_glide_erotb>
0.663998093845211

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1240

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   337.421

> <r_qp_dipole>
     4.977

> <r_qp_SASA>
   646.267

> <r_qp_FOSA>
   329.953

> <r_qp_FISA>
    93.399

> <r_qp_PISA>
   222.914

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1121.034

> <r_qp_donorHB>
     3.500

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0220971

> <r_qp_ACxDN^.5/SA>
   0.0115793

> <r_qp_glob>
   0.8075435

> <r_qp_QPpolrz>
    38.912

> <r_qp_QPlogPC16>
    11.641

> <r_qp_QPlogPoct>
    20.098

> <r_qp_QPlogPw>
    11.831

> <r_qp_QPlogPo/w>
     3.212

> <r_qp_QPlogS>
    -4.414

> <r_qp_CIQPlogS>
    -3.968

> <r_qp_QPlogHERG>
    -6.435

> <r_qp_QPPCaco>
   321.436

> <r_qp_QPlogBB>
    -0.174

> <r_qp_QPPMDCK>
   160.493

> <r_qp_QPlogKp>
    -4.230

> <r_qp_IP(eV)>
     7.321

> <r_qp_EA(eV)>
     0.410

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.530

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    90.627

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    79.709

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00076646829341469

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,33508558
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
   -3.2642    1.7091    0.3391 C   0  0  0  0  0  0
   -2.2174    0.7881    0.2219 C   0  0  0  0  0  0
   -0.8508    1.1833    0.1716 C   0  0  0  0  0  0
   -0.5485    2.5545    0.2479 C   0  0  0  0  0  0
   -1.5882    3.4750    0.3669 C   0  0  0  0  0  0
   -2.9156    3.0576    0.4112 C   0  0  0  0  0  0
   -0.0601   -0.0144    0.0477 C   0  0  0  0  0  0
   -0.9500   -1.0964    0.0388 C   0  0  0  0  0  0
   -2.2285   -0.5839    0.1281 N   0  0  0  0  0  0
   -0.6748   -2.5073   -0.1461 C   0  0  0  0  0  0
   -1.6505   -3.3370    0.2765 N   0  0  0  0  0  0
    0.3848   -2.8967   -0.6391 O   0  0  0  0  0  0
   -1.6262   -4.7989    0.1936 C   0  0  0  0  0  0
   -2.6147   -5.4763    1.1734 C   0  0  0  0  0  0
   -2.6205   -7.0152    1.0837 C   0  0  0  0  0  0
   -2.8049   -7.5131   -0.3586 C   0  0  0  0  0  0
   -1.7408   -6.9162   -1.2932 C   0  0  0  0  0  0
   -1.7160   -5.3756   -1.2449 C   0  0  0  0  0  0
   -4.2984    1.3997    0.3734 H   0  0  0  0  0  0
    0.4756    2.8962    0.2154 H   0  0  0  0  0  0
   -1.3607    4.5293    0.4260 H   0  0  0  0  0  0
   -3.6961    3.7986    0.5039 H   0  0  0  0  0  0
   -3.0431   -1.1801    0.1142 H   0  0  0  0  0  0
   -2.5116   -2.9303    0.6100 H   0  0  0  0  0  0
   -0.6422   -5.1050    0.5584 H   0  0  0  0  0  0
   -2.3932   -5.1768    2.1990 H   0  0  0  0  0  0
   -3.6245   -5.1267    0.9526 H   0  0  0  0  0  0
   -1.6825   -7.4039    1.4831 H   0  0  0  0  0  0
   -3.4094   -7.4204    1.7186 H   0  0  0  0  0  0
   -2.7546   -8.6022   -0.3853 H   0  0  0  0  0  0
   -3.8001   -7.2435   -0.7158 H   0  0  0  0  0  0
   -0.7588   -7.3006   -1.0126 H   0  0  0  0  0  0
   -1.9152   -7.2517   -2.3162 H   0  0  0  0  0  0
   -2.6307   -5.0100   -1.7140 H   0  0  0  0  0  0
   -0.8848   -5.0165   -1.8532 H   0  0  0  0  0  0
    1.8505    1.4454   -2.2201 C   0  0  0  0  0  0
    2.1702    0.5939   -1.0138 C   0  0  0  0  0  0
    1.4011   -0.0434   -0.0422 C   0  0  0  0  0  0
    2.3003   -0.6926    0.8259 C   0  0  0  0  0  0
    3.5609   -0.4181    0.3207 C   0  0  0  0  0  0
    3.4852    0.3590   -0.7853 O   0  0  0  0  0  0
    2.0125   -1.4325    1.9378 N   0  0  0  0  0  0
    0.7764    1.5541   -2.3705 H   0  0  0  0  0  0
    2.2579    1.0131   -3.1339 H   0  0  0  0  0  0
    2.2645    2.4489   -2.1229 H   0  0  0  0  0  0
    4.5570   -0.6916    0.6355 H   0  0  0  0  0  0
    2.7386   -1.8642    2.4911 H   0  0  0  0  0  0
    1.0601   -1.5885    2.2347 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 41  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 39 42  1  0  0  0
 40 41  1  0  0  0
 40 46  1  0  0  0
 42 47  1  0  0  0
 42 48  1  0  0  0
M  END
> <s_m_entry_id>
7285

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34138.0940445398

> <r_psp_Prime_Solv_GB>
-5195.52085822073

> <r_psp_Prime_Coulomb>
-26489.1596990266

> <r_psp_Prime_vdW>
-4049.31538666594

> <r_psp_Prime_Covalent>
4422.58570552351

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.56180016469

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.869419385985

> <r_psp_Prime_Packing>
-55.8446950390396

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.887121648876

> <r_psp_Prime_Bond_SGB>
49991.5327368509

> <r_psp_Prime_Angle_Covalent>
2227.22520344056

> <r_psp_Prime_Angle_SGB>
-21663.0539116861

> <r_psp_Prime_Torsion_Covalent>
1727.47338043408

> <r_psp_Prime_NB14_LJ>
4236.81682636419

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25583.8123517542

> <r_psp_Prime_NB14_SGB>
-15632.5694440177

> <r_psp_Prime_NBShort_LJ>
-7871.24149193086

> <r_psp_Prime_NBShort_Lipo>
-2179.56180016469

> <r_psp_Prime_NBShort_Elec>
-53090.1572111842

> <r_psp_Prime_NBShort_SGB>
18032.1301159259

> <r_psp_Prime_NBLong_LJ>
-414.890721099274

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.1851604034

> <r_psp_Prime_NBLong_SGB>
-1170.29204985413

> <r_psp_Prime_Self_SGB>
-34753.2683054396

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
209

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKGMzW0NIM10pYyhbY0hdbzMpW05IMl0pYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0032

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0032

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.071109

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,33508558-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1100

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.79195918299855

> <r_i_glide_ligand_efficiency>
-0.351678367319942

> <r_i_glide_ligand_efficiency_sa>
-1.02831378308591

> <r_i_glide_ligand_efficiency_ln>
-2.08395780012634

> <r_i_glide_gscore>
-8.79195918299855

> <r_i_glide_evdw>
-39.7836418151855

> <r_i_glide_ecoul>
-1.10512948036194

> <r_i_glide_energy>
-40.8887712955475

> <r_i_glide_einternal>
1.36230862140656

> <r_i_glide_emodel>
-59.5423535783008

> <i_i_glide_confnum>
56

> <i_i_glide_posenum>
324

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
33508558

> <s_rge_R1_s_m_title>
33508558

> <s_rge_R1_s_m_entry_id>
16852

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.465

> <s_rge_R1_s_m_smiles>
[*]c1c(C)occ1N

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
357

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
465

> <r_rge_R1_r_sd_MW>
97.1152

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
39.16

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.1052

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1cc(co1)N

> <i_rge_R1_i_sd_canvasUID>
409

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1cc(co1)N

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
5bd00fe7fd1d6db08019c661c6dfa652c02fde652d5de61c218877c8

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-43.2734135703067

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.10289318188734

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.12294536273657

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.771814302804387

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.7338678565957

> <r_psp_MMGBSA_dG_Bind_Packing>
-5.26118306680701e-005

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
16.3526546100684

> <r_psp_MMGBSA_dG_Bind_vdW>
-35.1403855899043

> <r_psp_Lig_Strain_Energy>
7.90525234916001

> <r_psp_Lig_Strain_Coulomb>
0.669475546297839

> <r_psp_Lig_Strain_Covalent>
5.12314623084892

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.199199572931692

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.348107379184256

> <r_psp_Lig_Strain_vdW>
1.56532361989729

> <r_psp_Ligand_Energy>
0.430409764263203

> <r_psp_Ligand_Coulomb>
-27.1409919017277

> <r_psp_Ligand_Covalent>
27.0562343393648

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-3.30329997061538

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-5.32173246820886

> <r_psp_Ligand_vdW>
9.14019976545032

> <r_psp_Complex_Energy>
-34138.0940445398

> <r_psp_Complex_Coulomb>
-26489.1596990266

> <r_psp_Complex_Covalent>
4422.58570552351

> <r_psp_Complex_Hbond>
-550.869419385985

> <r_psp_Complex_Lipo>
-2179.56180016469

> <r_psp_Complex_Packing>
-55.8446950390396

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5195.52085822073

> <r_psp_Complex_vdW>
-4049.31538666594

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-51.1786659194186

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.77236872822687

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.77181430280416

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.933067429522

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-5.26118307178081e-005

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
16.0045472308857

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-36.7057092098062

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.73093654281227

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.5964048142184

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.2570958157221

> <r_i_glide_lipo>
-4.87474190241975

> <r_i_glide_hbond>
-0.32

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.10626386161044

> <r_i_glide_erotb>
0.663998093845211

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
576

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   337.421

> <r_qp_dipole>
     7.921

> <r_qp_SASA>
   621.419

> <r_qp_FOSA>
   312.355

> <r_qp_FISA>
    91.438

> <r_qp_PISA>
   217.626

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1095.751

> <r_qp_donorHB>
     3.500

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0572623

> <r_qp_ACxDN^.5/SA>
   0.0120423

> <r_qp_glob>
   0.8271578

> <r_qp_QPpolrz>
    37.850

> <r_qp_QPlogPC16>
    11.353

> <r_qp_QPlogPoct>
    20.259

> <r_qp_QPlogPw>
    11.721

> <r_qp_QPlogPo/w>
     3.075

> <r_qp_QPlogS>
    -3.989

> <r_qp_CIQPlogS>
    -3.968

> <r_qp_QPlogHERG>
    -6.093

> <r_qp_QPPCaco>
   335.499

> <r_qp_QPlogBB>
    -0.110

> <r_qp_QPPMDCK>
   168.097

> <r_qp_QPlogKp>
    -4.213

> <r_qp_IP(eV)>
     7.551

> <r_qp_EA(eV)>
     0.417

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.477

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    90.157

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    80.686

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00212120875726946

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,33509449
                    3D
 Structure written by MMmdl.
 53 56  0  0  1  0            999 V2000
   -3.3553    1.6509   -0.1588 C   0  0  0  0  0  0
   -2.2908    0.7456   -0.0864 C   0  0  0  0  0  0
   -0.9302    1.1599   -0.0610 C   0  0  0  0  0  0
   -0.6537    2.5376   -0.1243 C   0  0  0  0  0  0
   -1.7098    3.4439   -0.1982 C   0  0  0  0  0  0
   -3.0308    3.0061   -0.2130 C   0  0  0  0  0  0
   -0.1083   -0.0227    0.0307 C   0  0  0  0  0  0
   -0.9867   -1.1184    0.0170 C   0  0  0  0  0  0
   -2.2755   -0.6264   -0.0333 N   0  0  0  0  0  0
   -0.6786   -2.5386    0.0630 C   0  0  0  0  0  0
   -1.7435   -3.3650   -0.0046 N   0  0  0  0  0  0
    0.4809   -2.9451    0.1476 O   0  0  0  0  0  0
   -1.6931   -4.8284    0.0401 C   0  0  0  0  0  0
   -1.2757   -5.4282    1.4096 C   0  0  0  0  0  0
   -1.2696   -6.9695    1.4323 C   0  0  0  0  0  0
   -2.5869   -7.5679    0.9124 C   0  0  0  0  0  0
   -2.9262   -7.0376   -0.4901 C   0  0  0  0  0  0
   -2.9624   -5.4973   -0.5401 C   0  0  0  0  0  0
   -4.3847    1.3244   -0.1754 H   0  0  0  0  0  0
    0.3649    2.8967   -0.1106 H   0  0  0  0  0  0
   -1.5003    4.5027   -0.2433 H   0  0  0  0  0  0
   -3.8248    3.7360   -0.2703 H   0  0  0  0  0  0
   -3.0790   -1.2373   -0.0394 H   0  0  0  0  0  0
   -2.6663   -2.9575    0.0065 H   0  0  0  0  0  0
   -0.8996   -5.1219   -0.6525 H   0  0  0  0  0  0
   -0.2889   -5.0664    1.7014 H   0  0  0  0  0  0
   -1.9747   -5.0822    2.1727 H   0  0  0  0  0  0
   -0.4421   -7.3342    0.8217 H   0  0  0  0  0  0
   -1.0755   -7.3238    2.4455 H   0  0  0  0  0  0
   -2.5167   -8.6561    0.8901 H   0  0  0  0  0  0
   -3.3972   -7.3274    1.6024 H   0  0  0  0  0  0
   -2.1859   -7.4034   -1.2033 H   0  0  0  0  0  0
   -3.8852   -7.4419   -0.8166 H   0  0  0  0  0  0
   -3.8299   -5.1644    0.0322 H   0  0  0  0  0  0
   -3.1215   -5.1747   -1.5702 H   0  0  0  0  0  0
    1.4181   -0.0101    0.0927 C   0  0  0  0  0  0
    2.0590    0.0691    1.5117 C   0  0  2  0  0  0
    3.6002   -0.0084    1.3833 C   0  0  0  0  0  0
    1.5062   -0.8999    2.5836 C   0  0  0  0  0  0
    1.5267    0.2588    3.5889 C   0  0  1  0  0  0
    1.6021    1.2401    2.4118 C   0  0  0  0  0  0
    0.4501    0.3841    4.4933 O   0  0  0  0  0  0
    1.8133   -0.8879   -0.4175 H   0  0  0  0  0  0
    1.7899    0.8250   -0.5025 H   0  0  0  0  0  0
    4.0969    0.0456    2.3530 H   0  0  0  0  0  0
    3.9878    0.8123    0.7787 H   0  0  0  0  0  0
    3.9111   -0.9437    0.9162 H   0  0  0  0  0  0
    0.4992   -1.2722    2.3983 H   0  0  0  0  0  0
    2.1475   -1.7469    2.8304 H   0  0  0  0  0  0
    2.4259    0.2768    4.2075 H   0  0  0  0  0  0
    2.3182    2.0550    2.5264 H   0  0  0  0  0  0
    0.6316    1.6660    2.1609 H   0  0  0  0  0  0
    0.5640   -0.2626    5.1937 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 38 45  1  0  0  0
 38 46  1  0  0  0
 38 47  1  0  0  0
 39 40  1  0  0  0
 39 48  1  0  0  0
 39 49  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 50  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
 42 53  1  0  0  0
M  END
> <s_m_entry_id>
7643

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34128.7320888469

> <r_psp_Prime_Solv_GB>
-5190.45697271897

> <r_psp_Prime_Coulomb>
-26495.2134405659

> <r_psp_Prime_vdW>
-4045.29773110151

> <r_psp_Prime_Covalent>
4426.85266841033

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.25477852972

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.109300353563

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.48755773087

> <r_psp_Prime_Bond_SGB>
49984.0511128197

> <r_psp_Prime_Angle_Covalent>
2226.04524624452

> <r_psp_Prime_Angle_SGB>
-21662.30463562

> <r_psp_Prime_Torsion_Covalent>
1733.31986443495

> <r_psp_Prime_NB14_LJ>
4240.92596976559

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25525.5220599336

> <r_psp_Prime_NB14_SGB>
-15615.1556067619

> <r_psp_Prime_NBShort_LJ>
-7870.93709555915

> <r_psp_Prime_NBShort_Lipo>
-2178.25477852972

> <r_psp_Prime_NBShort_Elec>
-53037.9594143295

> <r_psp_Prime_NBShort_SGB>
18017.6760446179

> <r_psp_Prime_NBLong_LJ>
-415.286605307963

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.22391383002

> <r_psp_Prime_NBLong_SGB>
-1164.43250890255

> <r_psp_Prime_Self_SGB>
-34750.2913788723

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
567

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NAXTMoW0NIM10pW0NIMl1bQ0BASF0oW0NIMl0zKVtPSF0pYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.210894

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,33509449-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1104

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-7.65139794585565

> <r_i_glide_ligand_efficiency>
-0.306055917834226

> <r_i_glide_ligand_efficiency_sa>
-0.894912931672092

> <r_i_glide_ligand_efficiency_ln>
-1.81361060706135

> <r_i_glide_gscore>
-7.65139794585565

> <r_i_glide_evdw>
-32.7388038635254

> <r_i_glide_ecoul>
-0.333366066217422

> <r_i_glide_energy>
-33.0721699297428

> <r_i_glide_einternal>
4.30780220031738

> <r_i_glide_emodel>
-42.8913591567342

> <i_i_glide_confnum>
97

> <i_i_glide_posenum>
165

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
33509449

> <s_rge_R1_s_m_title>
33509449

> <s_rge_R1_s_m_entry_id>
16855

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.466

> <s_rge_R1_s_m_smiles>
[*]CC1(C)CC(C1)O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
358

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
466

> <r_rge_R1_r_sd_MW>
100.1589

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.0459

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC1(C)CC(C1)O

> <i_rge_R1_i_sd_canvasUID>
410

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC1(C)CC(C1)O

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
5a4285c015d919c56d9a6f6ca24deca1bb6a089fa2a77b6370c341ca

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-29.6858078701116

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-1.23335244914415

> <r_psp_MMGBSA_dG_Bind_Covalent>
7.18911819731056

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0116952703823472

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.5770099953338

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
25.0862631416076

> <r_psp_MMGBSA_dG_Bind_vdW>
-35.1391314940838

> <r_psp_Lig_Strain_Energy>
12.237986738951

> <r_psp_Lig_Strain_Coulomb>
2.70096465883347

> <r_psp_Lig_Strain_Covalent>
7.18931906542399

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0441560609692355

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.478200730120932

> <r_psp_Lig_Strain_vdW>
2.87005980578377

> <r_psp_Ligand_Energy>
-3.79524024294622

> <r_psp_Ligand_Coulomb>
-35.0642741737307

> <r_psp_Ligand_Covalent>
29.2570243916112

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.15313619690148

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-8.99145549798453

> <r_psp_Ligand_vdW>
13.1566012340592

> <r_psp_Complex_Energy>
-34128.7320888469

> <r_psp_Complex_Coulomb>
-26495.2134405659

> <r_psp_Complex_Covalent>
4426.85266841033

> <r_psp_Complex_Hbond>
-550.109300353563

> <r_psp_Complex_Lipo>
-2178.25477852972

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.45697271897

> <r_psp_Complex_vdW>
-4045.29773110151

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-41.923794609007

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.93431710801815

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0116952703821198

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.5328539343595

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
25.5644638717304

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-38.0091912998723

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.18743231480446

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.7811484722067

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-7.03642607709105

> <r_i_glide_lipo>
-4.62693770867043

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.15440833893613

> <r_i_glide_erotb>
0.816893204859796

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2168

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   340.464

> <r_qp_dipole>
     5.079

> <r_qp_SASA>
   640.138

> <r_qp_FOSA>
   387.363

> <r_qp_FISA>
    94.003

> <r_qp_PISA>
   158.773

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1149.905

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0224331

> <r_qp_ACxDN^.5/SA>
   0.0113641

> <r_qp_glob>
   0.8292128

> <r_qp_QPpolrz>
    38.171

> <r_qp_QPlogPC16>
    11.359

> <r_qp_QPlogPoct>
    19.149

> <r_qp_QPlogPw>
    10.407

> <r_qp_QPlogPo/w>
     3.891

> <r_qp_QPlogS>
    -5.266

> <r_qp_CIQPlogS>
    -4.512

> <r_qp_QPlogHERG>
    -5.053

> <r_qp_QPPCaco>
  1271.958

> <r_qp_QPlogBB>
    -0.649

> <r_qp_QPPMDCK>
   641.612

> <r_qp_QPlogKp>
    -2.213

> <r_qp_IP(eV)>
     8.341

> <r_qp_EA(eV)>
     0.390

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.559

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    68.072

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0113137646374803

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,33509449
                    3D
 Structure written by MMmdl.
 53 56  0  0  1  0            999 V2000
   -3.3644   -1.4331    0.1625 C   0  0  0  0  0  0
   -2.2245   -0.6221    0.1330 C   0  0  0  0  0  0
   -0.9110   -1.1576    0.0010 C   0  0  0  0  0  0
   -0.7591   -2.5492   -0.1164 C   0  0  0  0  0  0
   -1.8937   -3.3583   -0.0928 C   0  0  0  0  0  0
   -3.1658   -2.8092    0.0458 C   0  0  0  0  0  0
   -0.0028   -0.0458    0.0366 C   0  0  0  0  0  0
   -0.7639    1.1248    0.1017 C   0  0  0  0  0  0
   -2.0840    0.7466    0.2142 N   0  0  0  0  0  0
   -0.3508    2.5054    0.1877 C   0  0  0  0  0  0
    0.9013    2.7385   -0.2480 N   0  0  0  0  0  0
   -1.1075    3.3811    0.6124 O   0  0  0  0  0  0
    1.5941    4.0267   -0.2287 C   0  0  0  0  0  0
    1.9565    4.5468    1.1881 C   0  0  0  0  0  0
    2.7373    5.8757    1.1783 C   0  0  0  0  0  0
    3.9599    5.8270    0.2480 C   0  0  0  0  0  0
    3.5582    5.4166   -1.1779 C   0  0  0  0  0  0
    2.7929    4.0790   -1.2066 C   0  0  0  0  0  0
   -4.3575   -1.0211    0.2666 H   0  0  0  0  0  0
    0.2206   -2.9908   -0.2229 H   0  0  0  0  0  0
   -1.7849   -4.4294   -0.1821 H   0  0  0  0  0  0
   -4.0223   -3.4671    0.0612 H   0  0  0  0  0  0
   -2.8230    1.4269    0.3187 H   0  0  0  0  0  0
    1.4597    1.9414   -0.5184 H   0  0  0  0  0  0
    0.8890    4.7583   -0.6317 H   0  0  0  0  0  0
    1.0566    4.6687    1.7922 H   0  0  0  0  0  0
    2.5728    3.7986    1.6895 H   0  0  0  0  0  0
    2.0733    6.6809    0.8597 H   0  0  0  0  0  0
    3.0518    6.1274    2.1919 H   0  0  0  0  0  0
    4.4526    6.7998    0.2299 H   0  0  0  0  0  0
    4.6925    5.1205    0.6412 H   0  0  0  0  0  0
    2.9354    6.1976   -1.6170 H   0  0  0  0  0  0
    4.4460    5.3486   -1.8081 H   0  0  0  0  0  0
    3.4966    3.2872   -0.9435 H   0  0  0  0  0  0
    2.4578    3.8781   -2.2254 H   0  0  0  0  0  0
    3.6453   -0.3589    3.7479 C   0  0  0  0  0  0
    3.3369   -1.1861    2.4782 C   0  0  0  0  0  0
    4.0829   -2.5341    2.5130 C   0  0  0  0  0  0
    3.5031   -0.3957    1.1615 C   0  0  0  0  0  0
    2.0048   -0.0816    1.2315 C   0  0  0  0  0  0
    1.8312   -1.2987    2.1539 C   0  0  0  0  0  0
    1.3624   -0.1356   -0.0404 O   0  0  0  0  0  0
    4.7122   -0.1495    3.8321 H   0  0  0  0  0  0
    3.3355   -0.8894    4.6489 H   0  0  0  0  0  0
    3.1281    0.6016    3.7460 H   0  0  0  0  0  0
    3.8706   -3.1336    1.6268 H   0  0  0  0  0  0
    3.7896   -3.1253    3.3814 H   0  0  0  0  0  0
    5.1628   -2.3877    2.5535 H   0  0  0  0  0  0
    4.1686    0.4678    1.1977 H   0  0  0  0  0  0
    3.7764   -1.0190    0.3073 H   0  0  0  0  0  0
    1.7666    0.8866    1.6788 H   0  0  0  0  0  0
    1.5683   -2.2150    1.6229 H   0  0  0  0  0  0
    1.1462   -1.1631    2.9916 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 38 46  1  0  0  0
 38 47  1  0  0  0
 38 48  1  0  0  0
 39 40  1  0  0  0
 39 49  1  0  0  0
 39 50  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 51  1  0  0  0
 41 52  1  0  0  0
 41 53  1  0  0  0
M  END
> <s_m_entry_id>
7962

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34115.2629723139

> <r_psp_Prime_Solv_GB>
-5186.44019033655

> <r_psp_Prime_Coulomb>
-26489.072292973

> <r_psp_Prime_vdW>
-4047.29755461682

> <r_psp_Prime_Covalent>
4432.71139194562

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.79484722752

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.116945118059

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.737978890137

> <r_psp_Prime_Bond_SGB>
49966.1310773041

> <r_psp_Prime_Angle_Covalent>
2229.92682345738

> <r_psp_Prime_Angle_SGB>
-21657.4787706454

> <r_psp_Prime_Torsion_Covalent>
1735.0465895981

> <r_psp_Prime_NB14_LJ>
4244.31214223687

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25511.9076834348

> <r_psp_Prime_NB14_SGB>
-15608.1128587329

> <r_psp_Prime_NBShort_LJ>
-7876.43628984701

> <r_psp_Prime_NBShort_Lipo>
-2178.79484722752

> <r_psp_Prime_NBShort_Elec>
-53018.1671054375

> <r_psp_Prime_NBShort_SGB>
18011.0908851235

> <r_psp_Prime_NBLong_LJ>
-415.17340700668

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.18712902963

> <r_psp_Prime_NBLong_SGB>
-1161.44806331837

> <r_psp_Prime_Self_SGB>
-34736.6224600675

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
886

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE9bQ0hdKFtDSDJdMylbQ0gyXUMzKFtDSDNdKVtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
44.450138

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,33509449-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1105

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-7.60277614982643

> <r_i_glide_ligand_efficiency>
-0.304111045993057

> <r_i_glide_ligand_efficiency_sa>
-0.889226091916065

> <r_i_glide_ligand_efficiency_ln>
-1.80208578432477

> <r_i_glide_gscore>
-7.60277614982643

> <r_i_glide_evdw>
-39.0135078430176

> <r_i_glide_ecoul>
-0.985796511173248

> <r_i_glide_energy>
-39.9993043541908

> <r_i_glide_einternal>
2.685298204422

> <r_i_glide_emodel>
-44.8558529483819

> <i_i_glide_confnum>
15

> <i_i_glide_posenum>
276

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
33509449

> <s_rge_R1_s_m_title>
33509449

> <s_rge_R1_s_m_entry_id>
16856

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.466

> <s_rge_R1_s_m_smiles>
[*]OC(C1)CC1(C)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
358

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
466

> <r_rge_R1_r_sd_MW>
100.1589

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.0459

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC1(C)CC(C1)O

> <i_rge_R1_i_sd_canvasUID>
410

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC1(C)CC(C1)O

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
c610c3c6afb0c579380d231d0d52de854c289017b5de8c1c7174ff6f

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-33.0983970972084

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.80830964197594

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.94655846628393

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0193400348775867

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.0781964358816

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
30.6476472234508

> <r_psp_MMGBSA_dG_Bind_vdW>
-36.7867566741111

> <r_psp_Lig_Strain_Energy>
13.0252856102252

> <r_psp_Lig_Strain_Coulomb>
0.562241905593424

> <r_psp_Lig_Strain_Covalent>
4.94675933439892

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0396180822421299

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.136358452102414

> <r_psp_Lig_Strain_vdW>
7.61302474009307

> <r_psp_Ligand_Energy>
13.0864655170761

> <r_psp_Ligand_Coulomb>
-24.348169388059

> <r_psp_Ligand_Covalent>
37.3583076579222

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.19201845415808

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.5360571974075

> <r_psp_Ligand_vdW>
12.8044028987785

> <r_psp_Complex_Energy>
-34115.2629723139

> <r_psp_Complex_Coulomb>
-26489.072292973

> <r_psp_Complex_Covalent>
4432.71139194562

> <r_psp_Complex_Hbond>
-550.116945118059

> <r_psp_Complex_Lipo>
-2178.79484722752

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5186.44019033655

> <r_psp_Complex_vdW>
-4047.29755461682

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-46.1236827073881

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.37055154761038

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.00020086811400688

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0193400348773594

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.1178145181188

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
30.7840056755549

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-44.399781414209

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.32393588388833

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.9859038258325

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-7.84531199095967

> <r_i_glide_lipo>
-4.54394140611471

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.77718307974465

> <r_i_glide_erotb>
0.816893204859796

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2205

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   340.464

> <r_qp_dipole>
     2.811

> <r_qp_SASA>
   640.848

> <r_qp_FOSA>
   408.357

> <r_qp_FISA>
    63.527

> <r_qp_PISA>
   168.963

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1162.246

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0067963

> <r_qp_ACxDN^.5/SA>
   0.0071721

> <r_qp_glob>
   0.8342105

> <r_qp_QPpolrz>
    39.404

> <r_qp_QPlogPC16>
    11.107

> <r_qp_QPlogPoct>
    17.321

> <r_qp_QPlogPw>
     8.091

> <r_qp_QPlogPo/w>
     4.771

> <r_qp_QPlogS>
    -5.922

> <r_qp_CIQPlogS>
    -4.966

> <r_qp_QPlogHERG>
    -5.020

> <r_qp_QPPCaco>
  2474.417

> <r_qp_QPlogBB>
    -0.286

> <r_qp_QPPMDCK>
  1317.188

> <r_qp_QPlogKp>
    -1.711

> <r_qp_IP(eV)>
     8.386

> <r_qp_EA(eV)>
     0.501

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.894

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    55.678

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00792378912737471

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,33509449
                    3D
 Structure written by MMmdl.
 53 56  0  0  1  0            999 V2000
   -3.3523    1.6428   -0.1044 C   0  0  0  0  0  0
   -2.2852    0.7395   -0.0489 C   0  0  0  0  0  0
   -0.9246    1.1549   -0.0393 C   0  0  0  0  0  0
   -0.6513    2.5334   -0.1049 C   0  0  0  0  0  0
   -1.7101    3.4379   -0.1617 C   0  0  0  0  0  0
   -3.0306    2.9985   -0.1590 C   0  0  0  0  0  0
   -0.1001   -0.0276    0.0397 C   0  0  0  0  0  0
   -0.9789   -1.1238    0.0293 C   0  0  0  0  0  0
   -2.2684   -0.6321   -0.0024 N   0  0  0  0  0  0
   -0.6728   -2.5451    0.0560 C   0  0  0  0  0  0
   -1.7413   -3.3681    0.0074 N   0  0  0  0  0  0
    0.4873   -2.9550    0.1093 O   0  0  0  0  0  0
   -1.6947   -4.8315    0.0406 C   0  0  0  0  0  0
   -1.2583   -5.4408    1.3998 C   0  0  0  0  0  0
   -1.2568   -6.9818    1.4132 C   0  0  0  0  0  0
   -2.5841   -7.5721    0.9100 C   0  0  0  0  0  0
   -2.9419   -7.0335   -0.4849 C   0  0  0  0  0  0
   -2.9744   -5.4927   -0.5259 C   0  0  0  0  0  0
   -4.3813    1.3147   -0.1090 H   0  0  0  0  0  0
    0.3666    2.8946   -0.1065 H   0  0  0  0  0  0
   -1.5033    4.4970   -0.2078 H   0  0  0  0  0  0
   -3.8271    3.7269   -0.2033 H   0  0  0  0  0  0
   -3.0718   -1.2432   -0.0044 H   0  0  0  0  0  0
   -2.6624   -2.9580    0.0414 H   0  0  0  0  0  0
   -0.9130   -5.1227   -0.6659 H   0  0  0  0  0  0
   -0.2660   -5.0836    1.6779 H   0  0  0  0  0  0
   -1.9441   -5.0975    2.1760 H   0  0  0  0  0  0
   -0.4397   -7.3459    0.7884 H   0  0  0  0  0  0
   -1.0493   -7.3421    2.4216 H   0  0  0  0  0  0
   -2.5196   -8.6605    0.8827 H   0  0  0  0  0  0
   -3.3827   -7.3306    1.6131 H   0  0  0  0  0  0
   -2.2129   -7.3975   -1.2107 H   0  0  0  0  0  0
   -3.9068   -7.4326   -0.8001 H   0  0  0  0  0  0
   -3.8333   -5.1602    0.0595 H   0  0  0  0  0  0
   -3.1457   -5.1642   -1.5522 H   0  0  0  0  0  0
    1.4280   -0.0146    0.0803 C   0  0  0  0  0  0
    2.0967    0.0616    1.4881 C   0  0  2  0  0  0
    3.6344   -0.0238    1.3368 C   0  0  0  0  0  0
    1.5660   -0.9074    2.5662 C   0  0  0  0  0  0
    1.4390    0.2620    3.5566 C   0  0  2  0  0  0
    1.6684    1.2376    2.3903 C   0  0  0  0  0  0
    2.3915    0.3069    4.6000 O   0  0  0  0  0  0
    1.8148   -0.8908   -0.4390 H   0  0  0  0  0  0
    1.7909    0.8214   -0.5193 H   0  0  0  0  0  0
    4.1431    0.0298    2.3004 H   0  0  0  0  0  0
    4.0187    0.7927    0.7245 H   0  0  0  0  0  0
    3.9339   -0.9625    0.8693 H   0  0  0  0  0  0
    0.6013   -1.3586    2.3423 H   0  0  0  0  0  0
    2.2682   -1.6913    2.8552 H   0  0  0  0  0  0
    0.4452    0.3555    3.9967 H   0  0  0  0  0  0
    2.4437    1.9879    2.5546 H   0  0  0  0  0  0
    0.7501    1.7352    2.0861 H   0  0  0  0  0  0
    2.1547   -0.3515    5.2573 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 38 45  1  0  0  0
 38 46  1  0  0  0
 38 47  1  0  0  0
 39 40  1  0  0  0
 39 48  1  0  0  0
 39 49  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 50  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
 42 53  1  0  0  0
M  END
> <s_m_entry_id>
7657

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34140.1542838279

> <r_psp_Prime_Solv_GB>
-5188.94367631259

> <r_psp_Prime_Coulomb>
-26491.989839079

> <r_psp_Prime_vdW>
-4055.43460477976

> <r_psp_Prime_Covalent>
4421.2053798328

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.53793066246

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.20107883931

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.463286207639

> <r_psp_Prime_Bond_SGB>
49981.8140373627

> <r_psp_Prime_Angle_Covalent>
2224.88120856503

> <r_psp_Prime_Angle_SGB>
-21660.3245325399

> <r_psp_Prime_Torsion_Covalent>
1728.86088506013

> <r_psp_Prime_NB14_LJ>
4239.00751038349

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25527.8851394929

> <r_psp_Prime_NB14_SGB>
-15614.1145754491

> <r_psp_Prime_NBShort_LJ>
-7879.43125550878

> <r_psp_Prime_NBShort_Lipo>
-2178.53793066246

> <r_psp_Prime_NBShort_Elec>
-53039.2310487586

> <r_psp_Prime_NBShort_SGB>
18018.2206835901

> <r_psp_Prime_NBLong_LJ>
-415.010859654465

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.35607018678

> <r_psp_Prime_NBLong_SGB>
-1165.24682436623

> <r_psp_Prime_Self_SGB>
-34749.2924649102

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
581

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NAXTMoW0NIM10pW0NIMl1bQ0BIXShbQ0gyXTMpW09IXSljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
37.293733

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,33509449-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1103

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.37089479649915

> <r_i_glide_ligand_efficiency>
-0.334835791859966

> <r_i_glide_ligand_efficiency_sa>
-0.979065793736595

> <r_i_glide_ligand_efficiency_ln>
-1.98415292224456

> <r_i_glide_gscore>
-8.37089479649915

> <r_i_glide_evdw>
-33.4547920227051

> <r_i_glide_ecoul>
-0.844042658805847

> <r_i_glide_energy>
-34.2988346815109

> <r_i_glide_einternal>
1.98777413368225

> <r_i_glide_emodel>
-47.0887280062265

> <i_i_glide_confnum>
31

> <i_i_glide_posenum>
390

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
33509449

> <s_rge_R1_s_m_title>
33509449

> <s_rge_R1_s_m_entry_id>
16855

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.466

> <s_rge_R1_s_m_smiles>
[*]CC1(C)CC(C1)O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
358

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
466

> <r_rge_R1_r_sd_MW>
100.1589

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.0459

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC1(C)CC(C1)O

> <i_rge_R1_i_sd_canvasUID>
410

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC1(C)CC(C1)O

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
7be44ada6a159f86ae1a56e2b38f4cf3c1df41a35c5efeb9ae43c0c9

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-41.4947532487495

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.18665760505974

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.62689379052608

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.103473756128778

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.2723036978373

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
27.3039883960701

> <r_psp_MMGBSA_dG_Bind_vdW>
-42.8632003762268

> <r_psp_Lig_Strain_Energy>
7.96952672823318

> <r_psp_Lig_Strain_Coulomb>
0.799831839213134

> <r_psp_Lig_Strain_Covalent>
3.62709465863826

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.671147992074131

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.184430472067419

> <r_psp_Lig_Strain_vdW>
2.68702176624026

> <r_psp_Ligand_Energy>
-3.40848984531706

> <r_psp_Ligand_Coulomb>
-28.8873675309347

> <r_psp_Ligand_Covalent>
27.1719602208677

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.74099462714497

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.69588434606544

> <r_psp_Ligand_vdW>
10.7437964379604

> <r_psp_Complex_Energy>
-34140.1542838279

> <r_psp_Complex_Coulomb>
-26491.989839079

> <r_psp_Complex_Covalent>
4421.2053798328

> <r_psp_Complex_Hbond>
-550.20107883931

> <r_psp_Complex_Lipo>
-2178.53793066246

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.94367631259

> <r_psp_Complex_vdW>
-4055.43460477976

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.4642799769281

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.98648944431261

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.103473756128551

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.9434516899064

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
27.1195579240048

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-45.5502221424713

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.65979012994998

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.48968519492497

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.83550001736441

> <r_i_glide_lipo>
-5.32689847928262

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.0615435221202

> <r_i_glide_erotb>
0.816893204859796

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1283

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   340.464

> <r_qp_dipole>
     7.609

> <r_qp_SASA>
   643.866

> <r_qp_FOSA>
   389.540

> <r_qp_FISA>
    89.429

> <r_qp_PISA>
   164.896

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1150.316

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0503313

> <r_qp_ACxDN^.5/SA>
   0.0112983

> <r_qp_glob>
   0.8246081

> <r_qp_QPpolrz>
    38.246

> <r_qp_QPlogPC16>
    11.372

> <r_qp_QPlogPoct>
    19.527

> <r_qp_QPlogPw>
    10.427

> <r_qp_QPlogPo/w>
     3.930

> <r_qp_QPlogS>
    -5.330

> <r_qp_CIQPlogS>
    -4.512

> <r_qp_QPlogHERG>
    -5.156

> <r_qp_QPPCaco>
  1405.540

> <r_qp_QPlogBB>
    -0.615

> <r_qp_QPPMDCK>
   714.745

> <r_qp_QPlogKp>
    -2.107

> <r_qp_IP(eV)>
     8.422

> <r_qp_EA(eV)>
     0.470

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.557

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    67.256

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0124566628705758

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,33510681
                    3D
 Structure written by MMmdl.
 43 46  0  0  1  0            999 V2000
   -3.3258    1.7187    0.2406 C   0  0  0  0  0  0
   -2.2655    0.8108    0.1434 C   0  0  0  0  0  0
   -0.9035    1.2233    0.0996 C   0  0  0  0  0  0
   -0.6213    2.5995    0.1682 C   0  0  0  0  0  0
   -1.6742    3.5070    0.2676 C   0  0  0  0  0  0
   -2.9961    3.0725    0.3014 C   0  0  0  0  0  0
   -0.0954    0.0345   -0.0091 C   0  0  0  0  0  0
   -0.9725   -1.0591   -0.0008 C   0  0  0  0  0  0
   -2.2580   -0.5620    0.0686 N   0  0  0  0  0  0
   -0.6805   -2.4702   -0.1565 C   0  0  0  0  0  0
   -1.6412   -3.3010    0.2971 N   0  0  0  0  0  0
    0.3780   -2.8573   -0.6536 O   0  0  0  0  0  0
   -1.6037   -4.7642    0.2509 C   0  0  0  0  0  0
   -2.5887   -5.4234    1.2467 C   0  0  0  0  0  0
   -2.5855   -6.9640    1.1962 C   0  0  0  0  0  0
   -2.7641   -7.4998   -0.2333 C   0  0  0  0  0  0
   -1.7018   -6.9204   -1.1810 C   0  0  0  0  0  0
   -1.6866   -5.3790   -1.1723 C   0  0  0  0  0  0
   -4.3561    1.3954    0.2694 H   0  0  0  0  0  0
    0.3975    2.9568    0.1439 H   0  0  0  0  0  0
   -1.4615    4.5650    0.3186 H   0  0  0  0  0  0
   -3.7870    3.8044    0.3779 H   0  0  0  0  0  0
   -3.0645   -1.1691    0.0576 H   0  0  0  0  0  0
   -2.5005   -2.8955    0.6364 H   0  0  0  0  0  0
   -0.6171   -5.0521    0.6237 H   0  0  0  0  0  0
   -2.3708   -5.0971    2.2649 H   0  0  0  0  0  0
   -3.6006   -5.0858    1.0164 H   0  0  0  0  0  0
   -1.6459   -7.3367    1.6071 H   0  0  0  0  0  0
   -3.3735   -7.3567    1.8399 H   0  0  0  0  0  0
   -2.7066   -8.5890   -0.2320 H   0  0  0  0  0  0
   -3.7603   -7.2465   -0.5992 H   0  0  0  0  0  0
   -0.7177   -7.2918   -0.8900 H   0  0  0  0  0  0
   -1.8733   -7.2825   -2.1955 H   0  0  0  0  0  0
   -2.6036   -5.0325   -1.6515 H   0  0  0  0  0  0
   -0.8573   -5.0303   -1.7891 H   0  0  0  0  0  0
    1.4971    2.1911   -3.0445 N   0  0  0  0  0  0
    1.8006    1.5197   -2.1528 C   0  0  0  0  0  0
    2.1813    0.6762   -1.0309 C   0  0  0  0  0  0
    1.3683    0.0169   -0.0949 C   0  0  0  0  0  0
    2.0771   -0.6739    0.7747 N   0  0  0  0  0  0
    3.4147   -0.4862    0.4323 O   0  0  0  0  0  0
    3.4590    0.3251   -0.6506 C   0  0  0  0  0  0
    4.4416    0.5572   -1.0343 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  3  0  0  0
 37 38  1  0  0  0
 38 42  2  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
 42 43  1  0  0  0
M  END
> <s_m_entry_id>
7216

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34137.0083730424

> <r_psp_Prime_Solv_GB>
-5190.05891438726

> <r_psp_Prime_Coulomb>
-26484.7161810285

> <r_psp_Prime_vdW>
-4064.58876811568

> <r_psp_Prime_Covalent>
4420.48472592629

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2171.77667053618

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.100030913481

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.3498274963

> <r_psp_Prime_Bond_SGB>
49972.6688318626

> <r_psp_Prime_Angle_Covalent>
2223.20800118275

> <r_psp_Prime_Angle_SGB>
-21655.6422599359

> <r_psp_Prime_Torsion_Covalent>
1729.92689724725

> <r_psp_Prime_NB14_LJ>
4237.08181961737

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25553.7623297821

> <r_psp_Prime_NB14_SGB>
-15622.7268126991

> <r_psp_Prime_NBShort_LJ>
-7886.57382841287

> <r_psp_Prime_NBShort_Lipo>
-2171.77667053618

> <r_psp_Prime_NBShort_Elec>
-53057.1669644657

> <r_psp_Prime_NBShort_SGB>
18021.6751696546

> <r_psp_Prime_NBLong_LJ>
-415.096759320184

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.68845365501

> <r_psp_Prime_NBLong_SGB>
-1164.14490244525

> <r_psp_Prime_Self_SGB>
-34741.8889408242

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
140

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKGMzQyNOKW5vW2NIXTMpYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
33.690903

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,33510681-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1109

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-9.05131935141203

> <r_i_glide_ligand_efficiency>
-0.362052774056481

> <r_i_glide_ligand_efficiency_sa>
-1.05864873237444

> <r_i_glide_ligand_efficiency_ln>
-2.14543393243739

> <r_i_glide_gscore>
-9.05131935141203

> <r_i_glide_evdw>
-45.2121696472168

> <r_i_glide_ecoul>
-1.22039258480072

> <r_i_glide_energy>
-46.4325622320175

> <r_i_glide_einternal>
2.71913385391235

> <r_i_glide_emodel>
-70.1618811127912

> <i_i_glide_confnum>
13

> <i_i_glide_posenum>
320

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
33510681

> <s_rge_R1_s_m_title>
33510681

> <s_rge_R1_s_m_entry_id>
16860

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.468

> <s_rge_R1_s_m_smiles>
[*]c1c(C#N)con1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
360

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
468

> <r_rge_R1_r_sd_MW>
94.0715

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
3

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
49.82

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.0193

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
N#Cc1cnoc1

> <i_rge_R1_i_sd_canvasUID>
412

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
N#Cc1cnoc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
1c7001630701aa7b266f6843103bbf4b00b927a61ff0262ae6759942

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-44.3724014205218

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.75389083665505

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.17675372451686

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00242583029989873

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.0333843423978

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
27.8147563678394

> <r_psp_MMGBSA_dG_Bind_vdW>
-50.5742105034255

> <r_psp_Lig_Strain_Energy>
4.65862147670799

> <r_psp_Lig_Strain_Coulomb>
0.406636225304645

> <r_psp_Lig_Strain_Covalent>
3.17695459262981

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.171919489171854

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.544173259685124

> <r_psp_Lig_Strain_vdW>
1.4472844292868

> <r_psp_Ligand_Energy>
2.61506911190985

> <r_psp_Ligand_Coulomb>
-21.0464762488794

> <r_psp_Ligand_Covalent>
26.9014463803673

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.21865385630674

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.3218903925058

> <r_psp_Ligand_vdW>
9.30064322923456

> <r_psp_Complex_Energy>
-34137.0083730424

> <r_psp_Complex_Coulomb>
-26484.7161810285

> <r_psp_Complex_Covalent>
4420.48472592629

> <r_psp_Complex_Hbond>
-550.100030913481

> <r_psp_Complex_Lipo>
-2171.77667053618

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.05891438726

> <r_psp_Complex_vdW>
-4064.58876811568

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.0310228971794

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.16052706200207

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00242583029967136

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.2053038315648

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.3589296275259

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-52.0214949327169

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.77489605682087

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.66234408523131

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.5175888702313

> <r_i_glide_lipo>
-4.6888863514503

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.59350300001708

> <r_i_glide_erotb>
0.674737370136306

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
272

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   334.377

> <r_qp_dipole>
     6.849

> <r_qp_SASA>
   631.909

> <r_qp_FOSA>
   239.831

> <r_qp_FISA>
   160.258

> <r_qp_PISA>
   231.820

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1085.501

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0432085

> <r_qp_ACxDN^.5/SA>
   0.0123090

> <r_qp_glob>
   0.8083461

> <r_qp_QPpolrz>
    37.575

> <r_qp_QPlogPC16>
    11.486

> <r_qp_QPlogPoct>
    18.889

> <r_qp_QPlogPw>
    11.592

> <r_qp_QPlogPo/w>
     2.807

> <r_qp_QPlogS>
    -6.251

> <r_qp_CIQPlogS>
    -5.592

> <r_qp_QPlogHERG>
    -5.739

> <r_qp_QPPCaco>
   299.344

> <r_qp_QPlogBB>
    -1.252

> <r_qp_QPPMDCK>
   134.324

> <r_qp_QPlogKp>
    -3.368

> <r_qp_IP(eV)>
     8.693

> <r_qp_EA(eV)>
     0.748

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.335

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
    87.700

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    99.808

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
8.03442012872334e-005

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,33510681
                    3D
 Structure written by MMmdl.
 43 46  0  0  1  0            999 V2000
   -3.2989    1.7131    0.2410 C   0  0  0  0  0  0
   -2.2435    0.8003    0.1362 C   0  0  0  0  0  0
   -0.8806    1.2072    0.0680 C   0  0  0  0  0  0
   -0.5927    2.5830    0.1145 C   0  0  0  0  0  0
   -1.6410    3.4954    0.2182 C   0  0  0  0  0  0
   -2.9636    3.0664    0.2798 C   0  0  0  0  0  0
   -0.0805    0.0134   -0.0335 C   0  0  0  0  0  0
   -0.9602   -1.0762   -0.0098 C   0  0  0  0  0  0
   -2.2426   -0.5733    0.0735 N   0  0  0  0  0  0
   -0.6728   -2.4899   -0.1552 C   0  0  0  0  0  0
   -1.6418   -3.3146    0.2919 N   0  0  0  0  0  0
    0.3893   -2.8846   -0.6389 O   0  0  0  0  0  0
   -1.6095   -4.7779    0.2543 C   0  0  0  0  0  0
   -2.6054   -5.4264    1.2461 C   0  0  0  0  0  0
   -2.6081   -6.9670    1.2052 C   0  0  0  0  0  0
   -2.7810   -7.5098   -0.2221 C   0  0  0  0  0  0
   -1.7093   -6.9421   -1.1663 C   0  0  0  0  0  0
   -1.6834   -5.4008   -1.1658 C   0  0  0  0  0  0
   -4.3297    1.3942    0.2913 H   0  0  0  0  0  0
    0.4267    2.9369    0.0717 H   0  0  0  0  0  0
   -1.4239    4.5530    0.2522 H   0  0  0  0  0  0
   -3.7508    3.8018    0.3610 H   0  0  0  0  0  0
   -3.0516   -1.1770    0.0793 H   0  0  0  0  0  0
   -2.5043   -2.9047    0.6176 H   0  0  0  0  0  0
   -0.6275   -5.0681    0.6372 H   0  0  0  0  0  0
   -2.3947   -5.0940    2.2637 H   0  0  0  0  0  0
   -3.6139   -5.0862    1.0051 H   0  0  0  0  0  0
   -1.6723   -7.3411    1.6234 H   0  0  0  0  0  0
   -3.4011   -7.3525    1.8470 H   0  0  0  0  0  0
   -2.7300   -8.5991   -0.2144 H   0  0  0  0  0  0
   -3.7733   -7.2525   -0.5955 H   0  0  0  0  0  0
   -0.7299   -7.3183   -0.8670 H   0  0  0  0  0  0
   -1.8771   -7.3084   -2.1798 H   0  0  0  0  0  0
   -2.5933   -5.0507   -1.6559 H   0  0  0  0  0  0
   -0.8459   -5.0613   -1.7768 H   0  0  0  0  0  0
    1.9445    2.3561   -2.8356 N   0  0  0  0  0  0
    2.1101    1.5892   -1.9855 C   0  0  0  0  0  0
    2.3174    0.6264   -0.9170 C   0  0  0  0  0  0
    3.5289    0.1219   -0.4478 C   0  0  0  0  0  0
    3.3941   -0.7435    0.5283 N   0  0  0  0  0  0
    2.0200   -0.8385    0.7403 O   0  0  0  0  0  0
    1.3753   -0.0192   -0.1319 C   0  0  0  0  0  0
    4.5075    0.3877   -0.8204 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  3  0  0  0
 37 38  1  0  0  0
 38 42  2  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 39 43  1  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
M  END
> <s_m_entry_id>
7214

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34141.9507396004

> <r_psp_Prime_Solv_GB>
-5193.74716345021

> <r_psp_Prime_Coulomb>
-26486.7853462085

> <r_psp_Prime_vdW>
-4061.78950295721

> <r_psp_Prime_Covalent>
4417.02522723976

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2170.20341588999

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.19800434665

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.726975228929

> <r_psp_Prime_Bond_SGB>
49977.014154224

> <r_psp_Prime_Angle_Covalent>
2222.55706738491

> <r_psp_Prime_Angle_SGB>
-21660.2257184889

> <r_psp_Prime_Torsion_Covalent>
1726.74118462592

> <r_psp_Prime_NB14_LJ>
4235.53999885363

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25550.9812572351

> <r_psp_Prime_NB14_SGB>
-15620.3766056383

> <r_psp_Prime_NBShort_LJ>
-7882.52747064627

> <r_psp_Prime_NBShort_Lipo>
-2170.20341588999

> <r_psp_Prime_NBShort_Elec>
-53057.7287774563

> <r_psp_Prime_NBShort_SGB>
18023.3929103309

> <r_psp_Prime_NBLong_LJ>
-414.802031164566

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.96217401271

> <r_psp_Prime_NBLong_SGB>
-1169.80111014612

> <r_psp_Prime_Self_SGB>
-34743.7507937318

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
138

> <i_lp_mmshare_version>
53156

> <s_epik_input>
TiNDYzFbY0hdbm9jMS1jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
30.532299

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,33510681-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1110

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.84062991626091

> <r_i_glide_ligand_efficiency>
-0.353625196650436

> <r_i_glide_ligand_efficiency_sa>
-1.03400634657544

> <r_i_glide_ligand_efficiency_ln>
-2.0954942224537

> <r_i_glide_gscore>
-8.84062991626091

> <r_i_glide_evdw>
-45.7265281677246

> <r_i_glide_ecoul>
-1.69401180744171

> <r_i_glide_energy>
-47.4205399751663

> <r_i_glide_einternal>
2.58043313026428

> <r_i_glide_emodel>
-70.5211491041659

> <i_i_glide_confnum>
9

> <i_i_glide_posenum>
25

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
33510681

> <s_rge_R1_s_m_title>
33510681

> <s_rge_R1_s_m_entry_id>
16861

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.468

> <s_rge_R1_s_m_smiles>
[*]c1c(C#N)cno1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
360

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
468

> <r_rge_R1_r_sd_MW>
94.0715

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
3

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
49.82

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.0193

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
N#Cc1cnoc1

> <i_rge_R1_i_sd_canvasUID>
412

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
N#Cc1cnoc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
8a394cda17d93b9983a0faba3fd8772f1946b9924279f708b5b9e1b5

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-45.1411570279597

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.3983855810111

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.22551645301883

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.100399263469285

> <r_psp_MMGBSA_dG_Bind_Lipo>
-18.8689405030909

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
25.6886194219451

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.6875675552524

> <r_psp_Lig_Strain_Energy>
4.94514781794921

> <r_psp_Lig_Strain_Coulomb>
0.572848042525152

> <r_psp_Lig_Strain_Covalent>
2.22571732113222

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.00604369355050927

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.195457142777471

> <r_psp_Lig_Strain_vdW>
1.94508161796385

> <r_psp_Ligand_Energy>
-1.55854183859689

> <r_psp_Ligand_Coulomb>
-21.4711466844681

> <r_psp_Ligand_Covalent>
24.3931849653278

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-0.809843049419578

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.8840025095664

> <r_psp_Ligand_vdW>
9.21326543952941

> <r_psp_Complex_Energy>
-34141.9507396004

> <r_psp_Complex_Coulomb>
-26486.7853462085

> <r_psp_Complex_Covalent>
4417.02522723976

> <r_psp_Complex_Hbond>
-550.19800434665

> <r_psp_Complex_Lipo>
-2170.20341588999

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5193.74716345021

> <r_psp_Complex_vdW>
-4061.78950295721

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.0863048458559

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.97123362357524

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.100399263469058

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-18.8749841966364

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
25.4931622791701

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.6326491732207

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.80564628111839

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.70846942167758

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.6998069869406

> <r_i_glide_lipo>
-4.25941344825463

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.7155256586401

> <r_i_glide_erotb>
0.674737370136306

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
506

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   334.377

> <r_qp_dipole>
    10.120

> <r_qp_SASA>
   633.055

> <r_qp_FOSA>
   239.862

> <r_qp_FISA>
   162.058

> <r_qp_PISA>
   231.136

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1086.868

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0942214

> <r_qp_ACxDN^.5/SA>
   0.0122867

> <r_qp_glob>
   0.8075596

> <r_qp_QPpolrz>
    37.624

> <r_qp_QPlogPC16>
    11.507

> <r_qp_QPlogPoct>
    19.611

> <r_qp_QPlogPw>
    11.602

> <r_qp_QPlogPo/w>
     2.802

> <r_qp_QPlogS>
    -6.270

> <r_qp_CIQPlogS>
    -5.592

> <r_qp_QPlogHERG>
    -5.748

> <r_qp_QPPCaco>
   287.808

> <r_qp_QPlogBB>
    -1.274

> <r_qp_QPPMDCK>
   128.737

> <r_qp_QPlogKp>
    -3.404

> <r_qp_IP(eV)>
     8.878

> <r_qp_EA(eV)>
     1.120

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.338

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
    87.363

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   100.533

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
7.07742436269903e-005

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,35860266
                    3D
 Structure written by MMmdl.
 43 46  0  0  1  0            999 V2000
   -3.3016    1.7084    0.3005 C   0  0  0  0  0  0
   -2.2464    0.7975    0.1780 C   0  0  0  0  0  0
   -0.8861    1.2069    0.0846 C   0  0  0  0  0  0
   -0.5997    2.5832    0.1274 C   0  0  0  0  0  0
   -1.6473    3.4938    0.2517 C   0  0  0  0  0  0
   -2.9679    3.0622    0.3352 C   0  0  0  0  0  0
   -0.0843    0.0148   -0.0366 C   0  0  0  0  0  0
   -0.9614   -1.0775    0.0120 C   0  0  0  0  0  0
   -2.2431   -0.5762    0.1180 N   0  0  0  0  0  0
   -0.6749   -2.4927   -0.1285 C   0  0  0  0  0  0
   -1.6514   -3.3176    0.3022 N   0  0  0  0  0  0
    0.3936   -2.8904   -0.5950 O   0  0  0  0  0  0
   -1.6200   -4.7810    0.2550 C   0  0  0  0  0  0
   -2.6245   -5.4380    1.2325 C   0  0  0  0  0  0
   -2.6235   -6.9785    1.1783 C   0  0  0  0  0  0
   -2.7843   -7.5101   -0.2549 C   0  0  0  0  0  0
   -1.7063   -6.9333   -1.1861 C   0  0  0  0  0  0
   -1.6820   -5.3919   -1.1711 C   0  0  0  0  0  0
   -4.3309    1.3878    0.3666 H   0  0  0  0  0  0
    0.4183    2.9383    0.0647 H   0  0  0  0  0  0
   -1.4316    4.5518    0.2829 H   0  0  0  0  0  0
   -3.7550    3.7960    0.4302 H   0  0  0  0  0  0
   -3.0506   -1.1817    0.1419 H   0  0  0  0  0  0
   -2.5193   -2.9079    0.6140 H   0  0  0  0  0  0
   -0.6421   -5.0750    0.6455 H   0  0  0  0  0  0
   -2.4233   -5.1144    2.2550 H   0  0  0  0  0  0
   -3.6313   -5.0971    0.9858 H   0  0  0  0  0  0
   -1.6893   -7.3533    1.5996 H   0  0  0  0  0  0
   -3.4199   -7.3720    1.8114 H   0  0  0  0  0  0
   -2.7320   -8.5994   -0.2560 H   0  0  0  0  0  0
   -3.7742   -7.2512   -0.6342 H   0  0  0  0  0  0
   -0.7285   -7.3121   -0.8845 H   0  0  0  0  0  0
   -1.8665   -7.2908   -2.2040 H   0  0  0  0  0  0
   -2.5880   -5.0380   -1.6653 H   0  0  0  0  0  0
   -0.8399   -5.0464   -1.7719 H   0  0  0  0  0  0
    1.4719    2.1610   -3.0944 N   0  0  0  0  0  0
    1.7964    1.4835   -2.2141 C   0  0  0  0  0  0
    2.2030    0.6322   -1.1064 C   0  0  0  0  0  0
    1.3740   -0.0094   -0.1711 C   0  0  0  0  0  0
    2.2638   -0.6968    0.6301 C   0  0  0  0  0  0
    3.5311   -0.4766    0.2097 O   0  0  0  0  0  0
    3.4755    0.3716   -0.8946 N   0  0  0  0  0  0
    2.1476   -1.3444    1.4866 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  3  0  0  0
 37 38  1  0  0  0
 38 42  2  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 40 41  1  0  0  0
 40 43  1  0  0  0
 41 42  1  0  0  0
M  END
> <s_m_entry_id>
7173

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34095.0006872192

> <r_psp_Prime_Solv_GB>
-5197.33328767972

> <r_psp_Prime_Coulomb>
-26436.611340813

> <r_psp_Prime_vdW>
-4065.23193644187

> <r_psp_Prime_Covalent>
4420.67516327736

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2170.14742418157

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.099327392868

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.965601032587

> <r_psp_Prime_Bond_SGB>
49969.6135979613

> <r_psp_Prime_Angle_Covalent>
2224.10158014938

> <r_psp_Prime_Angle_SGB>
-21644.5484551296

> <r_psp_Prime_Torsion_Covalent>
1727.60798209539

> <r_psp_Prime_NB14_LJ>
4236.143892012

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25589.1171751532

> <r_psp_Prime_NB14_SGB>
-15630.918818779

> <r_psp_Prime_NBShort_LJ>
-7886.40787381086

> <r_psp_Prime_NBShort_Lipo>
-2170.14742418157

> <r_psp_Prime_NBShort_Elec>
-53046.5539996138

> <r_psp_Prime_NBShort_SGB>
18019.2453040417

> <r_psp_Prime_NBLong_LJ>
-414.967954643005

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1020.82548364757

> <r_psp_Prime_NBLong_SGB>
-1168.89102530622

> <r_psp_Prime_Self_SGB>
-34741.8338904679

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
97

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKGMzQyNOKVtjSF1vbjMpYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
36.87472

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,35860266-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1111

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.29121163113088

> <r_i_glide_ligand_efficiency>
-0.331648465245235

> <r_i_glide_ligand_efficiency_sa>
-0.969745994187644

> <r_i_glide_ligand_efficiency_ln>
-1.9652656241405

> <r_i_glide_gscore>
-8.29121163113088

> <r_i_glide_evdw>
-48.7277488708496

> <r_i_glide_ecoul>
0.237710580229759

> <r_i_glide_energy>
-48.4900382906199

> <r_i_glide_einternal>
3.11954402923584

> <r_i_glide_emodel>
-71.0488723584895

> <i_i_glide_confnum>
37

> <i_i_glide_posenum>
322

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
35860266

> <s_rge_R1_s_m_title>
35860266

> <s_rge_R1_s_m_entry_id>
16862

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.470

> <s_rge_R1_s_m_smiles>
[*]c1c(C#N)noc1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
361

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
470

> <r_rge_R1_r_sd_MW>
94.0715

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
3

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
49.82

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.4092

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
N#Cc1ccon1

> <i_rge_R1_i_sd_canvasUID>
414

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
N#Cc1ccon1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
78c5345ce9745c7fa157cc984a747325d0ce4f093a66f01769e73224

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-43.3391956593769

> <r_psp_MMGBSA_dG_Bind_Coulomb>
3.6003763648223

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.37593107904377

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00172230968746589

> <r_psp_MMGBSA_dG_Bind_Lipo>
-18.5963839696328

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
19.2601713662116

> <r_psp_MMGBSA_dG_Bind_vdW>
-51.9775681900364

> <r_psp_Lig_Strain_Energy>
5.74114018568942

> <r_psp_Lig_Strain_Coulomb>
-2.45760950934006

> <r_psp_Lig_Strain_Covalent>
4.37613194715783

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.114987743679346

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
1.17903483512274

> <r_psp_Lig_Strain_vdW>
2.52859516906955

> <r_psp_Ligand_Energy>
43.5895491739546

> <r_psp_Ligand_Coulomb>
18.7040967652004

> <r_psp_Ligand_Covalent>
25.8927063769033

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.02640787445579

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.041678683347

> <r_psp_Ligand_vdW>
10.0608325896538

> <r_psp_Complex_Energy>
-34095.0006872192

> <r_psp_Complex_Coulomb>
-26436.611340813

> <r_psp_Complex_Covalent>
4420.67516327736

> <r_psp_Complex_Hbond>
-550.099327392868

> <r_psp_Complex_Lipo>
-2170.14742418157

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5197.33328767972

> <r_psp_Complex_vdW>
-4065.23193644187

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.0803358450139

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
6.0579858741221

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00172230968723852

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-18.711371713307

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
18.081136531091

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-54.5061633591108

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.73356782637507

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.60035173956261

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.2726881421618

> <r_i_glide_lipo>
-3.77100666416426

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.79421148059492

> <r_i_glide_erotb>
0.674737370136306

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1408

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   334.377

> <r_qp_dipole>
    12.095

> <r_qp_SASA>
   624.373

> <r_qp_FOSA>
   237.621

> <r_qp_FISA>
   169.369

> <r_qp_PISA>
   217.382

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1078.753

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.1356090

> <r_qp_ACxDN^.5/SA>
   0.0124576

> <r_qp_glob>
   0.8147085

> <r_qp_QPpolrz>
    37.167

> <r_qp_QPlogPC16>
    11.385

> <r_qp_QPlogPoct>
    20.058

> <r_qp_QPlogPw>
    11.537

> <r_qp_QPlogPo/w>
     2.690

> <r_qp_QPlogS>
    -6.123

> <r_qp_CIQPlogS>
    -5.592

> <r_qp_QPlogHERG>
    -5.567

> <r_qp_QPPCaco>
   245.342

> <r_qp_QPlogBB>
    -1.319

> <r_qp_QPPMDCK>
   108.334

> <r_qp_QPlogKp>
    -3.587

> <r_qp_IP(eV)>
     8.694

> <r_qp_EA(eV)>
     0.842

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.322

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    85.466

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   101.006

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
6.5183197407474e-005

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,36009143
                    3D
 Structure written by MMmdl.
 46 49  0  0  1  0            999 V2000
   -3.3482    1.7413    0.2511 C   0  0  0  0  0  0
   -2.2902    0.8293    0.1645 C   0  0  0  0  0  0
   -0.9418    1.2372   -0.0410 C   0  0  0  0  0  0
   -0.6720    2.6113   -0.1712 C   0  0  0  0  0  0
   -1.7230    3.5226   -0.0868 C   0  0  0  0  0  0
   -3.0308    3.0934    0.1208 C   0  0  0  0  0  0
   -0.1323    0.0466   -0.0686 C   0  0  0  0  0  0
   -0.9950   -1.0448    0.0941 C   0  0  0  0  0  0
   -2.2719   -0.5433    0.2496 N   0  0  0  0  0  0
   -0.6777   -2.4560    0.2029 C   0  0  0  0  0  0
   -1.7187   -3.2908    0.0052 N   0  0  0  0  0  0
    0.4623   -2.8409    0.4672 O   0  0  0  0  0  0
   -1.6636   -4.7540    0.0437 C   0  0  0  0  0  0
   -3.0532   -5.4033    0.2537 C   0  0  0  0  0  0
   -3.0213   -6.9443    0.2728 C   0  0  0  0  0  0
   -2.2940   -7.5264   -0.9498 C   0  0  0  0  0  0
   -0.8740   -6.9520   -1.0779 C   0  0  0  0  0  0
   -0.8660   -5.4109   -1.1153 C   0  0  0  0  0  0
   -4.3679    1.4229    0.4107 H   0  0  0  0  0  0
    0.3356    2.9634   -0.3357 H   0  0  0  0  0  0
   -1.5199    4.5791   -0.1849 H   0  0  0  0  0  0
   -3.8208    3.8277    0.1811 H   0  0  0  0  0  0
   -3.0643   -1.1478    0.4103 H   0  0  0  0  0  0
   -2.5939   -2.8939   -0.3029 H   0  0  0  0  0  0
   -1.1118   -5.0116    0.9516 H   0  0  0  0  0  0
   -3.5027   -5.0416    1.1798 H   0  0  0  0  0  0
   -3.7124   -5.0947   -0.5595 H   0  0  0  0  0  0
   -2.5251   -7.2835    1.1835 H   0  0  0  0  0  0
   -4.0386   -7.3351    0.3198 H   0  0  0  0  0  0
   -2.2497   -8.6135   -0.8732 H   0  0  0  0  0  0
   -2.8622   -7.3066   -1.8552 H   0  0  0  0  0  0
   -0.2688   -7.2949   -0.2371 H   0  0  0  0  0  0
   -0.3946   -7.3460   -1.9750 H   0  0  0  0  0  0
   -1.3031   -5.0964   -2.0644 H   0  0  0  0  0  0
    0.1676   -5.0627   -1.1147 H   0  0  0  0  0  0
    3.1865    1.3070    2.5232 O   0  0  0  0  0  0
    2.3917    1.7413    1.4382 C   0  0  0  0  0  0
    2.3880    0.6998    0.3351 C   0  0  0  0  0  0
    1.3131    0.0261   -0.2399 C   0  0  0  0  0  0
    1.8185   -0.8043   -1.1828 O   0  0  0  0  0  0
    3.1531   -0.5872   -1.1225 C   0  0  0  0  0  0
    3.5174    0.3068   -0.2367 N   0  0  0  0  0  0
    3.1741    1.9852    3.2024 H   0  0  0  0  0  0
    1.3875    1.9358    1.8148 H   0  0  0  0  0  0
    2.7776    2.6968    1.0817 H   0  0  0  0  0  0
    3.7629   -1.1609   -1.8047 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 42  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 40 41  1  0  0  0
 41 42  2  0  0  0
 41 46  1  0  0  0
M  END
> <s_m_entry_id>
7157

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34115.2275440104

> <r_psp_Prime_Solv_GB>
-5186.64635520145

> <r_psp_Prime_Coulomb>
-26468.040384654

> <r_psp_Prime_vdW>
-4061.35001965589

> <r_psp_Prime_Covalent>
4421.20381004036

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2174.01025906671

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.131801485141

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.84998344295

> <r_psp_Prime_Bond_SGB>
49978.3523680309

> <r_psp_Prime_Angle_Covalent>
2224.62814638649

> <r_psp_Prime_Angle_SGB>
-21652.4199693418

> <r_psp_Prime_Torsion_Covalent>
1728.72568021092

> <r_psp_Prime_NB14_LJ>
4235.86690961857

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25576.6593234383

> <r_psp_Prime_NB14_SGB>
-15626.3426426259

> <r_psp_Prime_NBShort_LJ>
-7882.67859784019

> <r_psp_Prime_NBShort_Lipo>
-2174.01025906671

> <r_psp_Prime_NBShort_Elec>
-53063.1314200685

> <r_psp_Prime_NBShort_SGB>
18024.4119537778

> <r_psp_Prime_NBLong_LJ>
-414.538331434272

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.43171197623

> <r_psp_Prime_NBLong_SGB>
-1163.04440930137

> <r_psp_Prime_Self_SGB>
-34747.603655741

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
81

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKG9bY0hdbjMpYzNbQ0gyXVtPSF0pYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
36.143528

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,36009143-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1114

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.63500228841096

> <r_i_glide_ligand_efficiency>
-0.345400091536438

> <r_i_glide_ligand_efficiency_sa>
-1.00995599334925

> <r_i_glide_ligand_efficiency_ln>
-2.04675431249051

> <r_i_glide_gscore>
-8.63500228841096

> <r_i_glide_evdw>
-44.6400871276855

> <r_i_glide_ecoul>
-1.39934873580933

> <r_i_glide_energy>
-46.0394358634949

> <r_i_glide_einternal>
1.73966228961945

> <r_i_glide_emodel>
-67.4689357839829

> <i_i_glide_confnum>
69

> <i_i_glide_posenum>
221

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
36009143

> <s_rge_R1_s_m_title>
36009143

> <s_rge_R1_s_m_entry_id>
16865

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.471

> <s_rge_R1_s_m_smiles>
[*]c1c(CO)nco1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
362

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
471

> <r_rge_R1_r_sd_MW>
99.088

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
3

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
46.26

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.8444

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCc1cocn1

> <i_rge_R1_i_sd_canvasUID>
415

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCc1cocn1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
3b4e02396f3a1f6441e54d38bf7c3845472e40d8291411e1ce5abe3f

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-39.4173236980205

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.52341004422851

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.25093648616348

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0341964019603438

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.0984587779863

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
33.4454678687653

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.4576628286841

> <r_psp_Lig_Strain_Energy>
5.2690663043083

> <r_psp_Lig_Strain_Coulomb>
0.276220221175457

> <r_psp_Lig_Strain_Covalent>
3.2511373542753

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0146678062477077

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.00508485049542173

> <r_psp_Lig_Strain_vdW>
1.75129168460984

> <r_psp_Ligand_Energy>
19.4408204214415

> <r_psp_Ligand_Coulomb>
-2.60116066675346

> <r_psp_Ligand_Covalent>
27.5463477327879

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.38716795124687

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-13.5400427076258

> <r_psp_Ligand_vdW>
9.42284401427974

> <r_psp_Complex_Energy>
-34115.2275440104

> <r_psp_Complex_Coulomb>
-26468.040384654

> <r_psp_Complex_Covalent>
4421.20381004036

> <r_psp_Complex_Hbond>
-550.131801485141

> <r_psp_Complex_Lipo>
-2174.01025906671

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5186.64635520145

> <r_psp_Complex_vdW>
-4061.35001965589

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-44.6863900022799

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.79963026544283

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0341964019601164

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.0837909717334

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
33.4403830182719

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.2089545132985

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.57669294792082

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.36503942188123

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.34308695830172

> <r_i_glide_lipo>
-4.86835852207126

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.14620508601821

> <r_i_glide_erotb>
0.821467986434197

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
822

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   339.393

> <r_qp_dipole>
     9.460

> <r_qp_SASA>
   618.396

> <r_qp_FOSA>
   273.057

> <r_qp_FISA>
   126.704

> <r_qp_PISA>
   218.635

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1086.287

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     6.200

> <r_qp_dip^2/V>
   0.0823890

> <r_qp_ACxDN^.5/SA>
   0.0173654

> <r_qp_glob>
   0.8264086

> <r_qp_QPpolrz>
    36.839

> <r_qp_QPlogPC16>
    11.403

> <r_qp_QPlogPoct>
    20.848

> <r_qp_QPlogPw>
    13.175

> <r_qp_QPlogPo/w>
     2.612

> <r_qp_QPlogS>
    -4.569

> <r_qp_CIQPlogS>
    -4.373

> <r_qp_QPlogHERG>
    -5.384

> <r_qp_QPPCaco>
   622.830

> <r_qp_QPlogBB>
    -0.914

> <r_qp_QPPMDCK>
   296.543

> <r_qp_QPlogKp>
    -2.700

> <r_qp_IP(eV)>
     8.432

> <r_qp_EA(eV)>
     0.756

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.142

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    92.256

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    92.492

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.018236861710058

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,36087356
                    3D
 Structure written by MMmdl.
 54 56  0  0  1  0            999 V2000
    3.1071    1.0275    4.5344 C   0  0  0  0  0  0
    2.9941    1.1346    3.1440 C   0  0  0  0  0  0
    2.1076    0.3217    2.3805 C   0  0  0  0  0  0
    1.3270   -0.6317    3.0607 C   0  0  0  0  0  0
    1.4378   -0.7414    4.4453 C   0  0  0  0  0  0
    2.3085    0.0728    5.1632 C   0  0  0  0  0  0
    2.2561    0.7152    0.9988 C   0  0  0  0  0  0
    3.2222    1.7268    0.9545 C   0  0  0  0  0  0
    3.6434    1.9530    2.2494 N   0  0  0  0  0  0
    3.7653    2.4185   -0.2001 C   0  0  0  0  0  0
    4.5399    3.4861    0.0820 N   0  0  0  0  0  0
    3.5094    2.0508   -1.3479 O   0  0  0  0  0  0
    5.2096    4.3429   -0.8987 C   0  0  0  0  0  0
    5.6183    5.7184   -0.3180 C   0  0  0  0  0  0
    6.3452    6.6278   -1.3281 C   0  0  0  0  0  0
    7.5254    5.9150   -2.0073 C   0  0  0  0  0  0
    7.0749    4.6061   -2.6757 C   0  0  0  0  0  0
    6.3571    3.6612   -1.6919 C   0  0  0  0  0  0
    3.7822    1.6494    5.1036 H   0  0  0  0  0  0
    0.6495   -1.2795    2.5259 H   0  0  0  0  0  0
    0.8394   -1.4715    4.9706 H   0  0  0  0  0  0
    2.3701   -0.0411    6.2357 H   0  0  0  0  0  0
    4.3491    2.6412    2.4673 H   0  0  0  0  0  0
    4.7550    3.6770    1.0491 H   0  0  0  0  0  0
    4.4537    4.5869   -1.6497 H   0  0  0  0  0  0
    4.7414    6.2397    0.0691 H   0  0  0  0  0  0
    6.2896    5.5577    0.5273 H   0  0  0  0  0  0
    5.6376    6.9608   -2.0890 H   0  0  0  0  0  0
    6.6965    7.5305   -0.8270 H   0  0  0  0  0  0
    7.9806    6.5732   -2.7482 H   0  0  0  0  0  0
    8.3006    5.7033   -1.2691 H   0  0  0  0  0  0
    6.4046    4.8372   -3.5052 H   0  0  0  0  0  0
    7.9347    4.0987   -3.1150 H   0  0  0  0  0  0
    7.0988    3.2857   -0.9850 H   0  0  0  0  0  0
    5.9816    2.7977   -2.2426 H   0  0  0  0  0  0
   -2.1771    1.2929   -0.0598 C   0  0  0  0  0  0
   -0.6542    1.4996    0.0666 C   0  0  0  0  0  0
   -0.1767    2.5514   -0.9564 C   0  0  0  0  0  0
   -0.4365    2.0310    1.3613 O   0  0  0  0  0  0
    0.0792    0.1352   -0.1022 C   0  0  0  0  0  0
    1.5499    0.1409   -0.0381 N   0  0  0  0  0  0
    2.1578   -1.0210   -0.6770 C   0  0  0  0  0  0
   -2.4438    0.9097   -1.0455 H   0  0  0  0  0  0
   -2.7252    2.2254    0.0844 H   0  0  0  0  0  0
   -2.5496    0.5806    0.6781 H   0  0  0  0  0  0
   -0.3110    2.1980   -1.9793 H   0  0  0  0  0  0
    0.8786    2.7911   -0.8305 H   0  0  0  0  0  0
   -0.7280    3.4875   -0.8573 H   0  0  0  0  0  0
   -0.7255    1.3834    2.0079 H   0  0  0  0  0  0
   -0.2862   -0.5495    0.6629 H   0  0  0  0  0  0
   -0.2334   -0.3036   -1.0510 H   0  0  0  0  0  0
    3.1617   -0.8027   -1.0428 H   0  0  0  0  0  0
    1.5923   -1.2968   -1.5678 H   0  0  0  0  0  0
    2.1231   -1.8996   -0.0317 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 38 46  1  0  0  0
 38 47  1  0  0  0
 38 48  1  0  0  0
 39 49  1  0  0  0
 40 41  1  0  0  0
 40 50  1  0  0  0
 40 51  1  0  0  0
 41 42  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
 42 54  1  0  0  0
M  END
> <s_m_entry_id>
7575

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34147.8152273635

> <r_psp_Prime_Solv_GB>
-5190.87612720118

> <r_psp_Prime_Coulomb>
-26506.2084572098

> <r_psp_Prime_vdW>
-4052.90718354994

> <r_psp_Prime_Covalent>
4427.01443357021

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.99810727778

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.587251707419

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.389971974797

> <r_psp_Prime_Bond_SGB>
49983.5112615128

> <r_psp_Prime_Angle_Covalent>
2222.75313117461

> <r_psp_Prime_Angle_SGB>
-21664.8537427282

> <r_psp_Prime_Torsion_Covalent>
1736.8713304208

> <r_psp_Prime_NB14_LJ>
4241.60042266466

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25498.7425284649

> <r_psp_Prime_NB14_SGB>
-15609.3461935891

> <r_psp_Prime_NBShort_LJ>
-7879.72666060017

> <r_psp_Prime_NBShort_Lipo>
-2177.99810727778

> <r_psp_Prime_NBShort_Elec>
-53023.7805017585

> <r_psp_Prime_NBShort_SGB>
18014.5072936095

> <r_psp_Prime_NBLong_LJ>
-414.78094561443

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.82951608374

> <r_psp_Prime_NBLong_SGB>
-1165.36850567191

> <r_psp_Prime_Self_SGB>
-34749.3262403342

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
499

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oW0NIM10pW0NIMl1DKFtDSDNdKShbQ0gzXSlbT0hdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0174

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0174

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
33.102682

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,36087356-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2080

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-8.93667049002515

> <r_i_glide_ligand_efficiency>
-0.357466819601006

> <r_i_glide_ligand_efficiency_sa>
-1.04523932021438

> <r_i_glide_ligand_efficiency_ln>
-2.11825871653957

> <r_i_glide_gscore>
-8.93667049002515

> <r_i_glide_evdw>
-35.3940773010254

> <r_i_glide_ecoul>
-3.55456590652466

> <r_i_glide_energy>
-38.94864320755

> <r_i_glide_einternal>
4.29860162734985

> <r_i_glide_emodel>
-51.5169862036631

> <i_i_glide_confnum>
117

> <i_i_glide_posenum>
140

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
36087356

> <s_rge_R1_s_m_title>
36087356

> <s_rge_R1_s_m_entry_id>
17702

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.875

> <s_rge_R1_s_m_smiles>
[*]N(C)CC(C)(C)O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
719

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
875

> <r_rge_R1_r_sd_MW>
103.1628

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
32.26

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.1727

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(C)(O)CNC

> <i_rge_R1_i_sd_canvasUID>
816

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(C)(O)CNC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
9ee6bac4e3eaa972389ce03dbf427636a72e6d16a6345b3772711f2c

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-43.8622058896872

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-10.3785026627447

> <r_psp_MMGBSA_dG_Bind_Covalent>
7.91967421658683

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.489646624237821

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.0826577947355

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
26.1031729046836

> <r_psp_MMGBSA_dG_Bind_vdW>
-41.9342459291561

> <r_psp_Lig_Strain_Energy>
10.1286945464207

> <r_psp_Lig_Strain_Coulomb>
-2.46113050041647

> <r_psp_Lig_Strain_Covalent>
7.91987508470131

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0197876633678709

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
1.35264139302137

> <r_psp_Lig_Strain_vdW>
3.33709623248237

> <r_psp_Ligand_Energy>
-8.701980740012

> <r_psp_Ligand_Coulomb>
-36.9141406040924

> <r_psp_Ligand_Covalent>
28.6882335322183

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.39081714556382

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.4275197432773

> <r_psp_Ligand_vdW>
12.3422632207033

> <r_psp_Complex_Energy>
-34147.8152273635

> <r_psp_Complex_Coulomb>
-26506.2084572098

> <r_psp_Complex_Covalent>
4427.01443357021

> <r_psp_Complex_Hbond>
-550.587251707419

> <r_psp_Complex_Lipo>
-2177.99810727778

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.87612720118

> <r_psp_Complex_vdW>
-4052.90718354994

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-53.9909004360597

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-7.91737216236652

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.00020086811400688

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.489646624237594

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.0628701313626

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
24.7505315116641

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-45.2713421616427

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.75448823558749

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.63173235338123

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.3966572400972

> <r_i_glide_lipo>
-5.1477964745108

> <r_i_glide_hbond>
-0.32

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.13110151019219

> <r_i_glide_erotb>
0.9651162457078

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
378

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   343.468

> <r_qp_dipole>
     4.577

> <r_qp_SASA>
   659.751

> <r_qp_FOSA>
   445.410

> <r_qp_FISA>
    60.506

> <r_qp_PISA>
   153.835

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1174.706

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.250

> <r_qp_dip^2/V>
   0.0178343

> <r_qp_ACxDN^.5/SA>
   0.0111576

> <r_qp_glob>
   0.8160897

> <r_qp_QPpolrz>
    38.474

> <r_qp_QPlogPC16>
    11.323

> <r_qp_QPlogPoct>
    18.967

> <r_qp_QPlogPw>
    10.021

> <r_qp_QPlogPo/w>
     3.719

> <r_qp_QPlogS>
    -4.208

> <r_qp_CIQPlogS>
    -3.766

> <r_qp_QPlogHERG>
    -5.968

> <r_qp_QPPCaco>
   659.200

> <r_qp_QPlogBB>
    -0.005

> <r_qp_QPPMDCK>
   348.826

> <r_qp_QPlogKp>
    -3.579

> <r_qp_IP(eV)>
     8.011

> <r_qp_EA(eV)>
     0.358

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.566

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    66.437

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00560060304055938

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,36092664
                    3D
 Structure written by MMmdl.
 54 57  0  0  1  0            999 V2000
   -3.4605    1.5499    0.0204 C   0  0  0  0  0  0
   -2.3297    0.7259   -0.0020 C   0  0  0  0  0  0
   -0.9981    1.2387    0.0060 C   0  0  0  0  0  0
   -0.8340    2.6384    0.0375 C   0  0  0  0  0  0
   -1.9582    3.4616    0.0592 C   0  0  0  0  0  0
   -3.2415    2.9259    0.0512 C   0  0  0  0  0  0
   -0.1072    0.0960   -0.0243 C   0  0  0  0  0  0
   -0.9069   -1.0526   -0.0399 C   0  0  0  0  0  0
   -2.2244   -0.6443   -0.0367 N   0  0  0  0  0  0
   -0.4964   -2.4460   -0.0865 C   0  0  0  0  0  0
   -1.4982   -3.3457    0.0093 N   0  0  0  0  0  0
    0.6878   -2.7584   -0.2225 O   0  0  0  0  0  0
   -1.3438   -4.8030   -0.0127 C   0  0  0  0  0  0
   -0.7231   -5.4067   -1.3030 C   0  0  0  0  0  0
   -0.6313   -6.9448   -1.2800 C   0  0  0  0  0  0
    0.0449   -7.4679   -0.0022 C   0  0  0  0  0  0
   -0.6739   -6.9568    1.2569 C   0  0  0  0  0  0
   -0.7742   -5.4189    1.2915 C   0  0  0  0  0  0
   -4.4627    1.1472    0.0142 H   0  0  0  0  0  0
    0.1446    3.0908    0.0445 H   0  0  0  0  0  0
   -1.8311    4.5340    0.0822 H   0  0  0  0  0  0
   -4.0900    3.5943    0.0686 H   0  0  0  0  0  0
   -2.9862   -1.3062   -0.0596 H   0  0  0  0  0  0
   -2.3540   -3.0153    0.4297 H   0  0  0  0  0  0
   -2.3781   -5.1500   -0.0482 H   0  0  0  0  0  0
   -1.2916   -5.0906   -2.1788 H   0  0  0  0  0  0
    0.2907   -5.0265   -1.4317 H   0  0  0  0  0  0
   -1.6340   -7.3682   -1.3575 H   0  0  0  0  0  0
   -0.0861   -7.2953   -2.1573 H   0  0  0  0  0  0
    0.0560   -8.5585   -0.0073 H   0  0  0  0  0  0
    1.0891   -7.1514    0.0168 H   0  0  0  0  0  0
   -1.6771   -7.3841    1.2971 H   0  0  0  0  0  0
   -0.1577   -7.3140    2.1488 H   0  0  0  0  0  0
    0.2296   -5.0251    1.4592 H   0  0  0  0  0  0
   -1.3787   -5.1163    2.1478 H   0  0  0  0  0  0
    1.2694    0.1565   -0.0326 N   0  0  0  0  0  0
    2.1295    1.3265   -0.0075 C   0  0  0  0  0  0
    3.6218    0.9615   -0.0347 C   0  0  0  0  0  0
    4.5447    2.1925   -0.0171 C   0  0  0  0  0  0
    4.5895    3.0639    1.2450 C   0  0  0  0  0  0
    6.0891    3.2497    0.9554 C   0  0  0  0  0  0
    6.0472    1.9357    0.1566 C   0  0  0  0  0  0
    1.8000   -0.7033   -0.0597 H   0  0  0  0  0  0
    1.9034    1.9667   -0.8609 H   0  0  0  0  0  0
    1.9203    1.9179    0.8845 H   0  0  0  0  0  0
    3.8500    0.3223    0.8200 H   0  0  0  0  0  0
    3.8420    0.3580   -0.9166 H   0  0  0  0  0  0
    4.3616    2.7610   -0.9327 H   0  0  0  0  0  0
    3.9901    3.9745    1.2224 H   0  0  0  0  0  0
    4.4295    2.5171    2.1769 H   0  0  0  0  0  0
    6.3104    4.1263    0.3426 H   0  0  0  0  0  0
    6.7411    3.2484    1.8295 H   0  0  0  0  0  0
    6.2896    1.0798    0.7906 H   0  0  0  0  0  0
    6.6427    1.9200   -0.7569 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 39  1  0  0  0
 38 46  1  0  0  0
 38 47  1  0  0  0
 39 42  1  0  0  0
 39 40  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
 41 42  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
 42 53  1  0  0  0
 42 54  1  0  0  0
M  END
> <s_m_entry_id>
7993

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34101.5338417923

> <r_psp_Prime_Solv_GB>
-5187.54608856876

> <r_psp_Prime_Coulomb>
-26461.4393116015

> <r_psp_Prime_vdW>
-4056.78869712938

> <r_psp_Prime_Covalent>
4429.9907380423

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.34675991238

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.151188634993

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.912974057731

> <r_psp_Prime_Bond_SGB>
49965.17793327

> <r_psp_Prime_Angle_Covalent>
2226.63372831792

> <r_psp_Prime_Angle_SGB>
-21647.5124905602

> <r_psp_Prime_Torsion_Covalent>
1736.44403566665

> <r_psp_Prime_NB14_LJ>
4239.48203197887

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25557.2910826956

> <r_psp_Prime_NB14_SGB>
-15617.2465075886

> <r_psp_Prime_NBShort_LJ>
-7881.10175510854

> <r_psp_Prime_NBShort_Lipo>
-2179.34675991238

> <r_psp_Prime_NBShort_Elec>
-53037.6471967818

> <r_psp_Prime_NBShort_SGB>
18013.2013963908

> <r_psp_Prime_NBLong_LJ>
-415.168973999708

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.91680248466

> <r_psp_Prime_NBLong_SGB>
-1162.40387534629

> <r_psp_Prime_Self_SGB>
-34738.7625447344

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
917

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIMl0xW0NIMl1bQ0gyXVtDSF0xW0NIMl1bQ0gyXVtOSF1jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
45.625054

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,36092664-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1118

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.91829322345536

> <r_i_glide_ligand_efficiency>
-0.316731728938214

> <r_i_glide_ligand_efficiency_sa>
-0.92612919267647

> <r_i_glide_ligand_efficiency_ln>
-1.87687278605853

> <r_i_glide_gscore>
-7.91829322345536

> <r_i_glide_evdw>
-40.3573875427246

> <r_i_glide_ecoul>
-0.910408973693848

> <r_i_glide_energy>
-41.2677965164185

> <r_i_glide_einternal>
5.95486354827881

> <r_i_glide_emodel>
-52.2763454537935

> <i_i_glide_confnum>
99

> <i_i_glide_posenum>
376

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
36092664

> <s_rge_R1_s_m_title>
36092664

> <s_rge_R1_s_m_entry_id>
16871

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.474

> <s_rge_R1_s_m_smiles>
[*]NCCC1CCC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
365

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
474

> <r_rge_R1_r_sd_MW>
99.1741

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.02

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.0175

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NCCC1CCC1

> <i_rge_R1_i_sd_canvasUID>
418

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NCCC1CCC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
b02618d16ad9aad14381ffb600dc44953e9ebb6ffb71fc888d6b89f5

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-45.3502052635231

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.11289763644163

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.51215896390295

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0535835518120393

> <r_psp_MMGBSA_dG_Bind_Lipo>
-27.1409735589505

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
26.8438382172071

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.3987476973407

> <r_psp_Lig_Strain_Energy>
7.47022154489632

> <r_psp_Lig_Strain_Coulomb>
-0.00507442367877431

> <r_psp_Lig_Strain_Covalent>
5.51235983201624

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.00741669923030797

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.261452735949661

> <r_psp_Lig_Strain_vdW>
2.23180557173882

> <r_psp_Ligand_Energy>
39.0674042050568

> <r_psp_Ligand_Coulomb>
1.58939997794102

> <r_psp_Ligand_Covalent>
34.0720532569888

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.68115401594459

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-7.83814642338174

> <r_psp_Ligand_vdW>
12.9252514094532

> <r_psp_Complex_Energy>
-34101.5338417923

> <r_psp_Complex_Coulomb>
-26461.4393116015

> <r_psp_Complex_Covalent>
4429.9907380423

> <r_psp_Complex_Hbond>
-550.151188634993

> <r_psp_Complex_Lipo>
-2179.34675991238

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.54608856876

> <r_psp_Complex_vdW>
-4056.78869712938

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-52.8204268083646

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.10782321280203

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.053583551811812

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-27.1335568597151

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
27.1052909531591

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.630553269084

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.81400821054092

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.72101231581139

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.7493576834392

> <r_i_glide_lipo>
-4.88206728489887

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.86711360278871

> <r_i_glide_erotb>
0.985318387422532

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1943

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   339.480

> <r_qp_dipole>
     3.072

> <r_qp_SASA>
   697.725

> <r_qp_FOSA>
   465.985

> <r_qp_FISA>
    59.710

> <r_qp_PISA>
   172.030

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1211.646

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0077863

> <r_qp_ACxDN^.5/SA>
   0.0050672

> <r_qp_glob>
   0.7877674

> <r_qp_QPpolrz>
    40.126

> <r_qp_QPlogPC16>
    11.614

> <r_qp_QPlogPoct>
    16.926

> <r_qp_QPlogPw>
     7.043

> <r_qp_QPlogPo/w>
     4.869

> <r_qp_QPlogS>
    -5.637

> <r_qp_CIQPlogS>
    -4.169

> <r_qp_QPlogHERG>
    -6.513

> <r_qp_QPPCaco>
   670.771

> <r_qp_QPlogBB>
    -0.041

> <r_qp_QPPMDCK>
   355.449

> <r_qp_QPlogKp>
    -3.500

> <r_qp_IP(eV)>
     7.319

> <r_qp_EA(eV)>
     0.164

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     1.062

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    59.406

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00024730361982383

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,36251638
                    3D
 Structure written by MMmdl.
 43 46  0  0  1  0            999 V2000
   -3.2820   -1.6973    0.1528 C   0  0  0  0  0  0
   -2.2332   -0.7751    0.0650 C   0  0  0  0  0  0
   -0.8672   -1.1715   -0.0005 C   0  0  0  0  0  0
   -0.5684   -2.5455    0.0273 C   0  0  0  0  0  0
   -1.6104   -3.4670    0.1154 C   0  0  0  0  0  0
   -2.9365   -3.0483    0.1767 C   0  0  0  0  0  0
   -0.0739    0.0277   -0.0819 C   0  0  0  0  0  0
   -0.9620    1.1117   -0.0569 C   0  0  0  0  0  0
   -2.2413    0.5992    0.0172 N   0  0  0  0  0  0
   -0.6893    2.5281   -0.2002 C   0  0  0  0  0  0
   -1.6452    3.3430    0.2910 N   0  0  0  0  0  0
    0.3489    2.9341   -0.7244 O   0  0  0  0  0  0
   -1.6227    4.8069    0.2554 C   0  0  0  0  0  0
   -1.7803    5.4304   -1.1578 C   0  0  0  0  0  0
   -1.8031    6.9717   -1.1548 C   0  0  0  0  0  0
   -2.8191    7.5389   -0.1505 C   0  0  0  0  0  0
   -2.5677    6.9930    1.2644 C   0  0  0  0  0  0
   -2.5625    5.4520    1.3028 C   0  0  0  0  0  0
   -4.3154   -1.3868    0.2004 H   0  0  0  0  0  0
    0.4541   -2.8901   -0.0161 H   0  0  0  0  0  0
   -1.3859   -4.5236    0.1371 H   0  0  0  0  0  0
   -3.7186   -3.7905    0.2446 H   0  0  0  0  0  0
   -3.0544    1.1977    0.0234 H   0  0  0  0  0  0
   -2.4875    2.9257    0.6579 H   0  0  0  0  0  0
   -0.6215    5.1009    0.5821 H   0  0  0  0  0  0
   -0.9814    5.0899   -1.8179 H   0  0  0  0  0  0
   -2.7181    5.0818   -1.5931 H   0  0  0  0  0  0
   -0.8074    7.3458   -0.9106 H   0  0  0  0  0  0
   -2.0262    7.3403   -2.1569 H   0  0  0  0  0  0
   -2.7659    8.6283   -0.1436 H   0  0  0  0  0  0
   -3.8314    7.2839   -0.4682 H   0  0  0  0  0  0
   -1.6097    7.3663    1.6301 H   0  0  0  0  0  0
   -3.3231    7.3779    1.9507 H   0  0  0  0  0  0
   -3.5829    5.1113    1.1188 H   0  0  0  0  0  0
   -2.2938    5.1187    2.3065 H   0  0  0  0  0  0
    5.1650    2.2929    1.3427 N   0  0  0  0  0  0
    4.3647    1.6079    0.8640 C   0  0  0  0  0  0
    3.3594    0.7479    0.2634 C   0  0  0  0  0  0
    3.5581   -0.2773   -0.5330 N   0  0  0  0  0  0
    2.3428   -0.7196   -0.7995 C   0  0  0  0  0  0
    1.3794    0.0509   -0.1680 C   0  0  0  0  0  0
    2.0520    0.9963    0.5320 O   0  0  0  0  0  0
    2.1672   -1.5736   -1.4369 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  3  0  0  0
 37 38  1  0  0  0
 38 42  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 40 41  2  0  0  0
 40 43  1  0  0  0
 41 42  1  0  0  0
M  END
> <s_m_entry_id>
7169

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34121.6214859014

> <r_psp_Prime_Solv_GB>
-5191.36556363675

> <r_psp_Prime_Coulomb>
-26468.4370010945

> <r_psp_Prime_vdW>
-4065.35135589847

> <r_psp_Prime_Covalent>
4421.67065498549

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2171.78736264202

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.098323627591

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.978472083568

> <r_psp_Prime_Bond_SGB>
49973.2820066988

> <r_psp_Prime_Angle_Covalent>
2222.9895490134

> <r_psp_Prime_Angle_SGB>
-21652.013162974

> <r_psp_Prime_Torsion_Covalent>
1731.70263388852

> <r_psp_Prime_NB14_LJ>
4236.43808335985

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25562.3732879367

> <r_psp_Prime_NB14_SGB>
-15624.9121436217

> <r_psp_Prime_NBShort_LJ>
-7886.44700786079

> <r_psp_Prime_NBShort_Lipo>
-2171.78736264202

> <r_psp_Prime_NBShort_Elec>
-53048.7876510453

> <r_psp_Prime_NBShort_SGB>
18019.9187229573

> <r_psp_Prime_NBLong_LJ>
-415.342431397535

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.97736201406

> <r_psp_Prime_NBLong_SGB>
-1164.27721899795

> <r_psp_Prime_Self_SGB>
-34743.3637676993

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
93

> <i_lp_mmshare_version>
53156

> <s_epik_input>
TiNDYzFuW2NIXWMobzEpLWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
32.950592

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,36251638-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1123

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.55244339881669

> <r_i_glide_ligand_efficiency>
-0.342097735952668

> <r_i_glide_ligand_efficiency_sa>
-1.00029984705478

> <r_i_glide_ligand_efficiency_ln>
-2.0271853815664

> <r_i_glide_gscore>
-8.55244339881669

> <r_i_glide_evdw>
-47.4419174194336

> <r_i_glide_ecoul>
-1.18644285202026

> <r_i_glide_energy>
-48.6283602714539

> <r_i_glide_einternal>
6.71931743621826

> <r_i_glide_emodel>
-67.572689596348

> <i_i_glide_confnum>
34

> <i_i_glide_posenum>
337

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
36251638

> <s_rge_R1_s_m_title>
36251638

> <s_rge_R1_s_m_entry_id>
16878

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.477

> <s_rge_R1_s_m_smiles>
[*]c1cnc(o1)C#N

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
368

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
477

> <r_rge_R1_r_sd_MW>
94.0715

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
3

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
49.82

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.1694

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
N#Cc1ncco1

> <i_rge_R1_i_sd_canvasUID>
421

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
N#Cc1ncco1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
223c0c2036fc75de09d0502bf6055201a3df08db200a904300a71ffd

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-44.3585702287528

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.62556956463959

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.69961746297031

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.000718544410119648

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.0720333873373

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
25.2576600477978

> <r_psp_MMGBSA_dG_Bind_vdW>
-52.6175262430424

> <r_psp_Lig_Strain_Energy>
6.88202089515957

> <r_psp_Lig_Strain_Coulomb>
1.44127643067759

> <r_psp_Lig_Strain_Covalent>
6.69981833108455

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.11359839455402

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.28543639233263

> <r_psp_Lig_Strain_vdW>
-0.0872358688239601

> <r_psp_Ligand_Energy>
17.9881250611445

> <r_psp_Ligand_Coulomb>
-5.89561758686859

> <r_psp_Ligand_Covalent>
24.5645117011099

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.19069691720043

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.0714433219591

> <r_psp_Ligand_vdW>
10.5813711860626

> <r_psp_Complex_Energy>
-34121.6214859014

> <r_psp_Complex_Coulomb>
-26468.4370010945

> <r_psp_Complex_Covalent>
4421.67065498549

> <r_psp_Complex_Hbond>
-550.098323627591

> <r_psp_Complex_Lipo>
-2171.78736264202

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5191.36556363675

> <r_psp_Complex_vdW>
-4065.35135589847

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-51.2405911238602

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.06684599535947

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.000718544409892274

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.1856317818865

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
26.5430964401321

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-52.5302903742227

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.77434280915011

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.66151421372517

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.5143104632947

> <r_i_glide_lipo>
-4.19511112525798

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.48200734492029

> <r_i_glide_erotb>
0.674737370136306

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
985

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   334.377

> <r_qp_dipole>
    12.645

> <r_qp_SASA>
   631.770

> <r_qp_FOSA>
   237.554

> <r_qp_FISA>
   151.021

> <r_qp_PISA>
   243.196

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1084.193

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     6.000

> <r_qp_dip^2/V>
   0.1474893

> <r_qp_ACxDN^.5/SA>
   0.0134310

> <r_qp_glob>
   0.8078741

> <r_qp_QPpolrz>
    37.632

> <r_qp_QPlogPC16>
    11.488

> <r_qp_QPlogPoct>
    20.579

> <r_qp_QPlogPw>
    12.098

> <r_qp_QPlogPo/w>
     2.682

> <r_qp_QPlogS>
    -6.099

> <r_qp_CIQPlogS>
    -5.412

> <r_qp_QPlogHERG>
    -5.801

> <r_qp_QPPCaco>
   366.245

> <r_qp_QPlogBB>
    -1.160

> <r_qp_QPPMDCK>
   167.047

> <r_qp_QPlogKp>
    -3.158

> <r_qp_IP(eV)>
     8.672

> <r_qp_EA(eV)>
     1.088

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.246

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    88.536

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    95.343

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000185165457662436

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,36251933
                    3D
 Structure written by MMmdl.
 51 54  0  0  1  0            999 V2000
   -3.4170   -1.4692   -0.0283 C   0  0  0  0  0  0
   -2.2606   -0.6820   -0.0503 C   0  0  0  0  0  0
   -0.9518   -1.2410   -0.0741 C   0  0  0  0  0  0
   -0.8253   -2.6420   -0.0743 C   0  0  0  0  0  0
   -1.9744   -3.4301   -0.0517 C   0  0  0  0  0  0
   -3.2407   -2.8528   -0.0298 C   0  0  0  0  0  0
   -0.0103   -0.1482   -0.0933 C   0  0  0  0  0  0
   -0.7677    1.0355   -0.0672 C   0  0  0  0  0  0
   -2.0988    0.6827   -0.0532 N   0  0  0  0  0  0
   -0.3689    2.4312   -0.0664 C   0  0  0  0  0  0
    0.9591    2.6467   -0.0232 N   0  0  0  0  0  0
   -1.2044    3.3376   -0.0777 O   0  0  0  0  0  0
    1.6229    3.9507   -0.0149 C   0  0  0  0  0  0
    3.0643    3.8833    0.5456 C   0  0  0  0  0  0
    3.8003    5.2374    0.5310 C   0  0  0  0  0  0
    3.7482    5.9139   -0.8482 C   0  0  0  0  0  0
    2.2993    6.0725   -1.3361 C   0  0  0  0  0  0
    1.5375    4.7327   -1.3526 C   0  0  0  0  0  0
   -4.4057   -1.0344   -0.0100 H   0  0  0  0  0  0
    0.1482   -3.1092   -0.0920 H   0  0  0  0  0  0
   -1.8822   -4.5064   -0.0523 H   0  0  0  0  0  0
   -4.1100   -3.4941   -0.0132 H   0  0  0  0  0  0
   -2.8308    1.3789   -0.0414 H   0  0  0  0  0  0
    1.5665    1.8468   -0.1279 H   0  0  0  0  0  0
    1.0845    4.5647    0.7117 H   0  0  0  0  0  0
    3.0547    3.4918    1.5640 H   0  0  0  0  0  0
    3.6446    3.1831   -0.0579 H   0  0  0  0  0  0
    3.3536    5.8992    1.2748 H   0  0  0  0  0  0
    4.8382    5.0973    0.8356 H   0  0  0  0  0  0
    4.2338    6.8895   -0.8026 H   0  0  0  0  0  0
    4.3158    5.3236   -1.5693 H   0  0  0  0  0  0
    1.7750    6.7771   -0.6885 H   0  0  0  0  0  0
    2.2905    6.5152   -2.3330 H   0  0  0  0  0  0
    1.9609    4.1164   -2.1473 H   0  0  0  0  0  0
    0.4966    4.9193   -1.6202 H   0  0  0  0  0  0
    1.6380    0.5422    2.9398 N   0  3  0  0  0  0
    2.7610    0.0460    2.0195 C   0  0  0  0  0  0
    2.2025   -0.8793    0.9167 C   0  0  2  0  0  0
    3.2215   -1.3140   -0.1252 C   0  0  0  0  0  0
    2.1654   -0.9335   -1.1480 C   0  0  0  0  0  0
    1.3644   -0.2697   -0.1201 N   0  0  0  0  0  0
    2.0148    1.1437    3.6585 H   0  0  0  0  0  0
    3.2220    0.9534    1.6274 H   0  0  0  0  0  0
    3.4574   -0.4646    2.6851 H   0  0  0  0  0  0
    1.7055   -1.7289    1.3913 H   0  0  0  0  0  0
    4.1248   -0.7029   -0.1756 H   0  0  0  0  0  0
    3.4705   -2.3758   -0.1054 H   0  0  0  0  0  0
    2.5069   -0.2455   -1.9223 H   0  0  0  0  0  0
    1.6495   -1.7779   -1.6083 H   0  0  0  0  0  0
    1.1770   -0.2418    3.3790 H   0  0  0  0  0  0
    0.9559    1.0611    2.4047 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 50  1  0  0  0
 36 51  1  0  0  0
 37 38  1  0  0  0
 37 43  1  0  0  0
 37 44  1  0  0  0
 38 41  1  0  0  0
 38 39  1  0  0  0
 38 45  1  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
M  CHG  1  36   1
M  END
> <s_m_entry_id>
7260

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34131.2355088406

> <r_psp_Prime_Solv_GB>
-5246.15944817289

> <r_psp_Prime_Coulomb>
-26420.9490423917

> <r_psp_Prime_vdW>
-4057.51547057255

> <r_psp_Prime_Covalent>
4417.46412997783

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.4637316002

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.359412093471

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.161204992296

> <r_psp_Prime_Bond_SGB>
49967.9607718798

> <r_psp_Prime_Angle_Covalent>
2225.08765378067

> <r_psp_Prime_Angle_SGB>
-21652.8494149768

> <r_psp_Prime_Torsion_Covalent>
1725.21527120486

> <r_psp_Prime_NB14_LJ>
4240.01286755652

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25564.9720720811

> <r_psp_Prime_NB14_SGB>
-15623.1913737817

> <r_psp_Prime_NBShort_LJ>
-7882.89118993219

> <r_psp_Prime_NBShort_Lipo>
-2177.4637316002

> <r_psp_Prime_NBShort_Elec>
-53036.84453109

> <r_psp_Prime_NBShort_SGB>
18000.9054163561

> <r_psp_Prime_NBLong_LJ>
-414.637148196876

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1050.9234166172

> <r_psp_Prime_NBLong_SGB>
-1199.42762331181

> <r_psp_Prime_Self_SGB>
-34739.5572243385

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
184

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W05IMl1bQ0gyXVtDQEBIXTFbQ0gyXVtDSDJdTjFjKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0010

> <r_epik_Ionization_Penalty_Charging>
  0.0009

> <r_epik_Ionization_Penalty_Neutral>
  0.0001

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.000869880350769293

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
29.517528

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,36251933-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1719

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.88293941328912

> <r_i_glide_ligand_efficiency>
-0.370122475553714

> <r_i_glide_ligand_efficiency_sa>
-1.06761796152593

> <r_i_glide_ligand_efficiency_ln>
-2.12609501312944

> <r_i_glide_gscore>
-8.88293941328912

> <r_i_glide_evdw>
-44.904914855957

> <r_i_glide_ecoul>
-2.59382081031799

> <r_i_glide_energy>
-47.498735666275

> <r_i_glide_einternal>
9.17627048492432

> <r_i_glide_emodel>
-65.0736074045145

> <i_i_glide_confnum>
13

> <i_i_glide_posenum>
104

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
36251933

> <s_rge_R1_s_m_title>
36251933

> <s_rge_R1_s_m_entry_id>
17419

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.746

> <s_rge_R1_s_m_smiles>
[*]N1CC[C@@H]1CN

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
605

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
746

> <r_rge_R1_r_sd_MW>
86.1356

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
38.05

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-1.1351

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NC[C@H]1CCN1

> <i_rge_R1_i_sd_canvasUID>
687

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NC[C@H]1CCN1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
cf4659304c728aa8e9c6597758b48d2a5809931a0654ab1a969f3e96

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-44.0296145220927

> <r_psp_MMGBSA_dG_Bind_Coulomb>
38.2060513003598

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.18047410177132

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.26180701029034

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.3185519308263

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-17.2091391470722

> <r_psp_MMGBSA_dG_Bind_vdW>
-44.6266418359387

> <r_psp_Lig_Strain_Energy>
11.1088808625536

> <r_psp_Lig_Strain_Coulomb>
1.1251377486031

> <r_psp_Lig_Strain_Covalent>
5.18067496988398

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0508290769885096

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.495039754176645

> <r_psp_Lig_Strain_vdW>
4.35885746687839

> <r_psp_Ligand_Energy>
8.04514641532936

> <r_psp_Ligand_Coulomb>
-0.239279749078797

> <r_psp_Ligand_Covalent>
21.8771300546499

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.62054733188895

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-22.3985286632315

> <r_psp_Ligand_vdW>
10.4263721048787

> <r_psp_Complex_Energy>
-34131.2355088406

> <r_psp_Complex_Coulomb>
-26420.9490423917

> <r_psp_Complex_Covalent>
4417.46412997783

> <r_psp_Complex_Hbond>
-550.359412093471

> <r_psp_Complex_Lipo>
-2177.4637316002

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5246.15944817289

> <r_psp_Complex_vdW>
-4057.51547057255

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-55.1384953845918

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
37.0809135517156

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.261807010290113

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.2677228538328

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-17.7041789012474

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.9854993028216

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.83456727175386

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.7518509076308

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.538307142497

> <r_i_glide_lipo>
-4.70811655156577

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.24068463123078

> <r_i_glide_erotb>
0.700180633852972

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
453

> <s_rge_R1_s_st_Chirality_1>
3_R_6_2_4_11

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   326.441

> <r_qp_dipole>
     3.645

> <r_qp_SASA>
   593.676

> <r_qp_FOSA>
   336.164

> <r_qp_FISA>
    96.922

> <r_qp_PISA>
   160.590

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1085.505

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0122392

> <r_qp_ACxDN^.5/SA>
   0.0117909

> <r_qp_glob>
   0.8604058

> <r_qp_QPpolrz>
    36.253

> <r_qp_QPlogPC16>
    11.065

> <r_qp_QPlogPoct>
    19.556

> <r_qp_QPlogPw>
    11.323

> <r_qp_QPlogPo/w>
     2.986

> <r_qp_QPlogS>
    -3.336

> <r_qp_CIQPlogS>
    -3.352

> <r_qp_QPlogHERG>
    -5.283

> <r_qp_QPPCaco>
   297.640

> <r_qp_QPlogBB>
    -0.152

> <r_qp_QPPMDCK>
   147.691

> <r_qp_QPlogKp>
    -4.419

> <r_qp_IP(eV)>
     8.544

> <r_qp_EA(eV)>
     0.617

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.435

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    88.704

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    78.387

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0057399209242648

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,36366693
                    3D
 Structure written by MMmdl.
 53 56  0  0  1  0            999 V2000
   -3.4574    1.6999    0.0829 C   0  0  0  0  0  0
   -2.3680    0.8217    0.0659 C   0  0  0  0  0  0
   -1.0188    1.2725    0.0707 C   0  0  0  0  0  0
   -0.7787    2.6578    0.0906 C   0  0  0  0  0  0
   -1.8601    3.5368    0.1065 C   0  0  0  0  0  0
   -3.1694    3.0644    0.1034 C   0  0  0  0  0  0
   -0.1659    0.1105    0.0511 C   0  0  0  0  0  0
   -1.0122   -1.0073    0.0305 C   0  0  0  0  0  0
   -2.3150   -0.5505    0.0401 N   0  0  0  0  0  0
   -0.6584   -2.4159   -0.0133 C   0  0  0  0  0  0
   -1.7003   -3.2732    0.0090 N   0  0  0  0  0  0
    0.5150   -2.7844   -0.0812 O   0  0  0  0  0  0
   -1.6087   -4.7346   -0.0129 C   0  0  0  0  0  0
   -1.0342   -5.3725    1.2805 C   0  0  0  0  0  0
   -1.0036   -6.9134    1.2505 C   0  0  0  0  0  0
   -2.3612   -7.5173    0.8567 C   0  0  0  0  0  0
   -2.8522   -6.9532   -0.4860 C   0  0  0  0  0  0
   -2.9182   -5.4132   -0.4833 C   0  0  0  0  0  0
   -4.4782    1.3470    0.0792 H   0  0  0  0  0  0
    0.2303    3.0431    0.0916 H   0  0  0  0  0  0
   -1.6801    4.6019    0.1212 H   0  0  0  0  0  0
   -3.9838    3.7741    0.1168 H   0  0  0  0  0  0
   -3.1017   -1.1829    0.0250 H   0  0  0  0  0  0
   -2.6253   -2.8957    0.1492 H   0  0  0  0  0  0
   -0.8877   -4.9822   -0.7964 H   0  0  0  0  0  0
   -0.0267   -5.0023    1.4743 H   0  0  0  0  0  0
   -1.6505   -5.0656    2.1272 H   0  0  0  0  0  0
   -0.2425   -7.2447    0.5422 H   0  0  0  0  0  0
   -0.6960   -7.2963    2.2243 H   0  0  0  0  0  0
   -2.2820   -8.6035    0.7964 H   0  0  0  0  0  0
   -3.0965   -7.3070    1.6349 H   0  0  0  0  0  0
   -2.1841   -7.2841   -1.2828 H   0  0  0  0  0  0
   -3.8336   -7.3652   -0.7244 H   0  0  0  0  0  0
   -3.7285   -5.1161    0.1846 H   0  0  0  0  0  0
   -3.1870   -5.0636   -1.4813 H   0  0  0  0  0  0
    1.3557    0.1587    0.0441 C   0  0  0  0  0  0
    1.9628    0.0217   -1.3715 C   0  0  0  0  0  0
    1.6130    1.1976   -2.3121 C   0  0  0  0  0  0
    2.2817    1.0202   -3.6903 C   0  0  0  0  0  0
    3.6938    0.8768   -3.5311 O   0  0  0  0  0  0
    4.0815   -0.2547   -2.7506 C   0  0  0  0  0  0
    3.4981   -0.1329   -1.3284 C   0  0  0  0  0  0
    1.7127    1.0794    0.5075 H   0  0  0  0  0  0
    1.7498   -0.6349    0.6796 H   0  0  0  0  0  0
    1.5720   -0.8859   -1.8363 H   0  0  0  0  0  0
    0.5329    1.2991   -2.4200 H   0  0  0  0  0  0
    1.9428    2.1367   -1.8649 H   0  0  0  0  0  0
    1.8705    0.1568   -4.2166 H   0  0  0  0  0  0
    2.0870    1.8909   -4.3171 H   0  0  0  0  0  0
    3.7524   -1.1775   -3.2316 H   0  0  0  0  0  0
    5.1702   -0.2950   -2.7081 H   0  0  0  0  0  0
    3.9423    0.7254   -0.8217 H   0  0  0  0  0  0
    3.7754   -0.9959   -0.7216 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 37 45  1  0  0  0
 38 39  1  0  0  0
 38 46  1  0  0  0
 38 47  1  0  0  0
 39 40  1  0  0  0
 39 48  1  0  0  0
 39 49  1  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
M  END
> <s_m_entry_id>
7864

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34127.2867506012

> <r_psp_Prime_Solv_GB>
-5189.78104773846

> <r_psp_Prime_Coulomb>
-26479.1655881685

> <r_psp_Prime_vdW>
-4057.20648942888

> <r_psp_Prime_Covalent>
4424.78968988667

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.57317608135

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.097605083181

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.678648241193

> <r_psp_Prime_Bond_SGB>
49969.6872138853

> <r_psp_Prime_Angle_Covalent>
2225.77237681921

> <r_psp_Prime_Angle_SGB>
-21654.4987113778

> <r_psp_Prime_Torsion_Covalent>
1731.33866482626

> <r_psp_Prime_NB14_LJ>
4242.50334432414

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25556.5764544437

> <r_psp_Prime_NB14_SGB>
-15620.0742725282

> <r_psp_Prime_NBShort_LJ>
-7885.16135469701

> <r_psp_Prime_NBShort_Lipo>
-2179.57317608135

> <r_psp_Prime_NBShort_Elec>
-53054.0148432341

> <r_psp_Prime_NBShort_SGB>
18018.405824559

> <r_psp_Prime_NBLong_LJ>
-414.548479056013

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.272800622

> <r_psp_Prime_NBLong_SGB>
-1163.69276564266

> <r_psp_Prime_Self_SGB>
-34739.6083366341

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
788

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIMl0xW0NIMl1PW0NIMl1bQ0gyXVtDSF0xW0NIMl1jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.669323

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,36366693-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1124

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.17348652922233

> <r_i_glide_ligand_efficiency>
-0.326939461168893

> <r_i_glide_ligand_efficiency_sa>
-0.955976782753877

> <r_i_glide_ligand_efficiency_ln>
-1.93736124705156

> <r_i_glide_gscore>
-8.17348652922233

> <r_i_glide_evdw>
-37.9974746704102

> <r_i_glide_ecoul>
-1.31296181678772

> <r_i_glide_energy>
-39.3104364871979

> <r_i_glide_einternal>
2.66823530197144

> <r_i_glide_emodel>
-55.2002582266279

> <i_i_glide_confnum>
133

> <i_i_glide_posenum>
153

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
36366693

> <s_rge_R1_s_m_title>
36366693

> <s_rge_R1_s_m_entry_id>
16879

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.479

> <s_rge_R1_s_m_smiles>
[*]CC1CCOCC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
369

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
479

> <r_rge_R1_r_sd_MW>
100.1589

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
9.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.2195

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC1CCOCC1

> <i_rge_R1_i_sd_canvasUID>
423

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC1CCOCC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
1d2fcac730479aa6c3127495fbc2effcfed9dcca680e0c8f8d4f38c2

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-45.0829860789745

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.65017926925429

> <r_psp_MMGBSA_dG_Bind_Covalent>
9.59303303023898

> <r_psp_MMGBSA_dG_Bind_Hbond>
-2.27373675443232e-013

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.8852625866825

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
25.5113542547979

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.6519315079731

> <r_psp_Lig_Strain_Energy>
11.6505598722519

> <r_psp_Lig_Strain_Coulomb>
-0.758201641034962

> <r_psp_Lig_Strain_Covalent>
9.59323389835205

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.00232352595863539

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.242007903452262

> <r_psp_Lig_Strain_vdW>
3.0552119924284

> <r_psp_Ligand_Energy>
13.0472762115374

> <r_psp_Ligand_Coulomb>
-14.5995949562053

> <r_psp_Ligand_Covalent>
24.7901310350196

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.16328115719068

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-8.74062163066763

> <r_psp_Ligand_vdW>
13.7606429205814

> <r_psp_Complex_Energy>
-34127.2867506012

> <r_psp_Complex_Coulomb>
-26479.1655881685

> <r_psp_Complex_Covalent>
4424.78968988667

> <r_psp_Complex_Hbond>
-550.097605083181

> <r_psp_Complex_Lipo>
-2179.57317608135

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.78104773846

> <r_psp_Complex_vdW>
-4057.20648942888

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-56.7335459511742

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.89197762826007

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.8875861126362

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
25.7533621582525

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.7071435004059

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.80331944315898

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.70497916473847

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.6860187287885

> <r_i_glide_lipo>
-5.10630936695177

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.7872523610917

> <r_i_glide_erotb>
0.816893204859796

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1625

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   340.464

> <r_qp_dipole>
     7.507

> <r_qp_SASA>
   644.213

> <r_qp_FOSA>
   434.920

> <r_qp_FISA>
    43.212

> <r_qp_PISA>
   166.081

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1150.487

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0489879

> <r_qp_ACxDN^.5/SA>
   0.0092201

> <r_qp_glob>
   0.8242457

> <r_qp_QPpolrz>
    38.906

> <r_qp_QPlogPC16>
    10.829

> <r_qp_QPlogPoct>
    18.091

> <r_qp_QPlogPw>
     8.877

> <r_qp_QPlogPo/w>
     4.460

> <r_qp_QPlogS>
    -5.693

> <r_qp_CIQPlogS>
    -4.917

> <r_qp_QPlogHERG>
    -5.168

> <r_qp_QPPCaco>
  3855.868

> <r_qp_QPlogBB>
    -0.102

> <r_qp_QPPMDCK>
  2127.545

> <r_qp_QPlogKp>
    -1.347

> <r_qp_IP(eV)>
     8.441

> <r_qp_EA(eV)>
     0.478

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.695

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    59.013

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
11

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0310537279526378

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,36551430
                    3D
 Structure written by MMmdl.
 49 52  0  0  1  0            999 V2000
   -3.3455    1.7636    0.3804 C   0  0  0  0  0  0
   -2.2747    0.8673    0.2879 C   0  0  0  0  0  0
   -0.9172    1.2948    0.2708 C   0  0  0  0  0  0
   -0.6494    2.6725    0.3598 C   0  0  0  0  0  0
   -1.7127    3.5683    0.4534 C   0  0  0  0  0  0
   -3.0304    3.1200    0.4622 C   0  0  0  0  0  0
   -0.0952    0.1170    0.1589 C   0  0  0  0  0  0
   -0.9586   -0.9870    0.1336 C   0  0  0  0  0  0
   -2.2507   -0.5045    0.1942 N   0  0  0  0  0  0
   -0.6449   -2.3922   -0.0417 C   0  0  0  0  0  0
   -1.6223   -3.2444    0.3300 N   0  0  0  0  0  0
    0.4433   -2.7581   -0.4889 O   0  0  0  0  0  0
   -1.5693   -4.7049    0.2334 C   0  0  0  0  0  0
   -2.6013   -5.4088    1.1483 C   0  0  0  0  0  0
   -2.5832   -6.9465    1.0381 C   0  0  0  0  0  0
   -2.6764   -7.4282   -0.4186 C   0  0  0  0  0  0
   -1.5669   -6.8061   -1.2812 C   0  0  0  0  0  0
   -1.5679   -5.2664   -1.2140 C   0  0  0  0  0  0
   -4.3728    1.4298    0.3895 H   0  0  0  0  0  0
    0.3668    3.0383    0.3545 H   0  0  0  0  0  0
   -1.5115    4.6277    0.5198 H   0  0  0  0  0  0
   -3.8298    3.8428    0.5353 H   0  0  0  0  0  0
   -3.0504   -1.1197    0.1638 H   0  0  0  0  0  0
   -2.5032   -2.8565    0.6325 H   0  0  0  0  0  0
   -0.6022   -4.9998    0.6494 H   0  0  0  0  0  0
   -2.4407   -5.1217    2.1886 H   0  0  0  0  0  0
   -3.6022   -5.0690    0.8768 H   0  0  0  0  0  0
   -1.6654   -7.3296    1.4868 H   0  0  0  0  0  0
   -3.4031   -7.3685    1.6207 H   0  0  0  0  0  0
   -2.6105   -8.5162   -0.4555 H   0  0  0  0  0  0
   -3.6522   -7.1671   -0.8308 H   0  0  0  0  0  0
   -0.5977   -7.1801   -0.9475 H   0  0  0  0  0  0
   -1.6757   -7.1316   -2.3166 H   0  0  0  0  0  0
   -2.4608   -4.9094   -1.7299 H   0  0  0  0  0  0
   -0.7101   -4.8873   -1.7710 H   0  0  0  0  0  0
    2.3032    1.1342   -3.3589 C   0  0  0  0  0  0
    1.7479    1.6565   -2.0262 C   0  0  0  0  0  0
    2.1718    0.8025   -0.8459 C   0  0  0  0  0  0
    1.3652    0.1241    0.0975 C   0  0  0  0  0  0
    2.0740   -0.5447    0.9839 N   0  0  0  0  0  0
    3.3419   -0.3160    0.6483 N   0  0  0  0  0  0
    3.4628    0.4939   -0.4430 C   0  0  0  0  0  0
    4.1141   -0.7140    1.1633 H   0  0  0  0  0  0
    1.9647    1.7522   -4.1910 H   0  0  0  0  0  0
    1.9748    0.1118   -3.5502 H   0  0  0  0  0  0
    3.3938    1.1395   -3.3646 H   0  0  0  0  0  0
    2.0759    2.6859   -1.8790 H   0  0  0  0  0  0
    0.6616    1.7033   -2.1035 H   0  0  0  0  0  0
    4.4331    0.7637   -0.8332 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 46  1  0  0  0
 37 38  1  0  0  0
 37 47  1  0  0  0
 37 48  1  0  0  0
 38 42  2  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 42 49  1  0  0  0
M  END
> <s_m_entry_id>
7641

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34122.5199003878

> <r_psp_Prime_Solv_GB>
-5184.63897612314

> <r_psp_Prime_Coulomb>
-26478.3587569912

> <r_psp_Prime_vdW>
-4060.12028449639

> <r_psp_Prime_Covalent>
4423.9528314965

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.44563635104

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.656543934954

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.381353839926

> <r_psp_Prime_Bond_SGB>
49968.8829548752

> <r_psp_Prime_Angle_Covalent>
2226.45670859504

> <r_psp_Prime_Angle_SGB>
-21649.7200359579

> <r_psp_Prime_Torsion_Covalent>
1730.11476906154

> <r_psp_Prime_NB14_LJ>
4237.34371417376

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25580.282599169

> <r_psp_Prime_NB14_SGB>
-15628.6915789908

> <r_psp_Prime_NBShort_LJ>
-7882.81786600107

> <r_psp_Prime_NBShort_Lipo>
-2176.44563635104

> <r_psp_Prime_NBShort_Elec>
-53076.4262047749

> <r_psp_Prime_NBShort_SGB>
18027.7915717363

> <r_psp_Prime_NBLong_LJ>
-414.646132669083

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.78484861472

> <r_psp_Prime_NBLong_SGB>
-1161.37715343592

> <r_psp_Prime_Self_SGB>
-34741.52473435

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
565

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKGMzW0NIMl1bQ0gzXSluW25IXVtjSF0zKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
36.043698

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,36551430-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1126

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-9.38354338675574

> <r_i_glide_ligand_efficiency>
-0.37534173547023

> <r_i_glide_ligand_efficiency_sa>
-1.09750589122897

> <r_i_glide_ligand_efficiency_ln>
-2.22418098476479

> <r_i_glide_gscore>
-9.38354338675574

> <r_i_glide_evdw>
-41.5807723999023

> <r_i_glide_ecoul>
-3.41770935058594

> <r_i_glide_energy>
-44.9984817504883

> <r_i_glide_einternal>
2.98291730880737

> <r_i_glide_emodel>
-67.4153138591916

> <i_i_glide_confnum>
23

> <i_i_glide_posenum>
225

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
36551430

> <s_rge_R1_s_m_title>
36551430

> <s_rge_R1_s_m_entry_id>
16886

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.485

> <s_rge_R1_s_m_smiles>
[*]c1c(CC)c[nH]n1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
373

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
485

> <r_rge_R1_r_sd_MW>
96.1304

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
28.68

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.7458

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CCc1cn[nH]c1

> <i_rge_R1_i_sd_canvasUID>
429

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CCc1cn[nH]c1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
ee0c1c6c073e65f82a5989d6058c2f70e680ad8be43e1c787c2c2464

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-41.311388000795

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-10.5133913985956

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.98030357311472

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.558938851773064

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.8306295922512

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
34.0748959135399

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.4636276447413

> <r_psp_Lig_Strain_Energy>
6.45185977013202

> <r_psp_Lig_Strain_Coulomb>
0.226515933858678

> <r_psp_Lig_Strain_Covalent>
4.98050444122671

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.206340161441537

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.0576974016904614

> <r_psp_Lig_Strain_vdW>
0.980801831914647

> <r_psp_Ligand_Energy>
14.0425283468367

> <r_psp_Ligand_Coulomb>
-8.92955164957847

> <r_psp_Ligand_Covalent>
28.5660021019755

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.09037442131112

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.162091674087

> <r_psp_Ligand_vdW>
8.65854398983776

> <r_psp_Complex_Energy>
-34122.5199003878

> <r_psp_Complex_Coulomb>
-26478.3587569912

> <r_psp_Complex_Covalent>
4423.9528314965

> <r_psp_Complex_Hbond>
-550.656543934954

> <r_psp_Complex_Lipo>
-2176.44563635104

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5184.63897612314

> <r_psp_Complex_vdW>
-4060.12028449639

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-47.7632477708758

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-10.7399073324923

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.558938851772837

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.0369697536876

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
34.0171985118513

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.4444294766608

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.6524555200318

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.4786832800477

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.79203695858613

> <r_i_glide_lipo>
-4.17931513266982

> <r_i_glide_hbond>
-0.228791472924119

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-3.05118605563233

> <r_i_glide_erotb>
0.667444297053534

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
86

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   336.436

> <r_qp_dipole>
     3.213

> <r_qp_SASA>
   652.734

> <r_qp_FOSA>
   348.848

> <r_qp_FISA>
   100.892

> <r_qp_PISA>
   202.994

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1138.612

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0090673

> <r_qp_ACxDN^.5/SA>
   0.0106141

> <r_qp_glob>
   0.8078782

> <r_qp_QPpolrz>
    39.426

> <r_qp_QPlogPC16>
    11.611

> <r_qp_QPlogPoct>
    19.383

> <r_qp_QPlogPw>
    11.029

> <r_qp_QPlogPo/w>
     3.886

> <r_qp_QPlogS>
    -5.860

> <r_qp_CIQPlogS>
    -5.059

> <r_qp_QPlogHERG>
    -5.609

> <r_qp_QPPCaco>
  1094.310

> <r_qp_QPlogBB>
    -0.648

> <r_qp_QPPMDCK>
   545.326

> <r_qp_QPlogKp>
    -2.376

> <r_qp_IP(eV)>
     8.201

> <r_qp_EA(eV)>
     0.311

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.632

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    77.347

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00195515084497504

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,36551430
                    3D
 Structure written by MMmdl.
 49 52  0  0  1  0            999 V2000
   -3.2870    1.7753    0.2344 C   0  0  0  0  0  0
   -2.2178    0.8731    0.1979 C   0  0  0  0  0  0
   -0.8586    1.2920    0.2545 C   0  0  0  0  0  0
   -0.5886    2.6678    0.3629 C   0  0  0  0  0  0
   -1.6503    3.5697    0.4022 C   0  0  0  0  0  0
   -2.9692    3.1294    0.3381 C   0  0  0  0  0  0
   -0.0391    0.1091    0.1847 C   0  0  0  0  0  0
   -0.9071   -0.9898    0.1175 C   0  0  0  0  0  0
   -2.1972   -0.4985    0.1049 N   0  0  0  0  0  0
   -0.5967   -2.3996   -0.0255 C   0  0  0  0  0  0
   -1.6047   -3.2393    0.2885 N   0  0  0  0  0  0
    0.5168   -2.7803   -0.3896 O   0  0  0  0  0  0
   -1.5549   -4.7018    0.2251 C   0  0  0  0  0  0
   -2.6657   -5.3796    1.0638 C   0  0  0  0  0  0
   -2.6448   -6.9194    0.9934 C   0  0  0  0  0  0
   -2.6164   -7.4362   -0.4540 C   0  0  0  0  0  0
   -1.4362   -6.8374   -1.2351 C   0  0  0  0  0  0
   -1.4348   -5.2962   -1.2042 C   0  0  0  0  0  0
   -4.3151    1.4474    0.1876 H   0  0  0  0  0  0
    0.4285    3.0276    0.4157 H   0  0  0  0  0  0
   -1.4469    4.6275    0.4842 H   0  0  0  0  0  0
   -3.7673    3.8566    0.3709 H   0  0  0  0  0  0
   -2.9980   -1.1088    0.0316 H   0  0  0  0  0  0
   -2.5039   -2.8414    0.5157 H   0  0  0  0  0  0
   -0.6286   -4.9916    0.7280 H   0  0  0  0  0  0
   -2.5946   -5.0668    2.1067 H   0  0  0  0  0  0
   -3.6373   -5.0430    0.6983 H   0  0  0  0  0  0
   -1.7696   -7.2935    1.5272 H   0  0  0  0  0  0
   -3.5125   -7.3255    1.5148 H   0  0  0  0  0  0
   -2.5507   -8.5250   -0.4591 H   0  0  0  0  0  0
   -3.5531   -7.1835   -0.9532 H   0  0  0  0  0  0
   -0.4999   -7.2071   -0.8136 H   0  0  0  0  0  0
   -1.4601   -7.1870   -2.2680 H   0  0  0  0  0  0
   -2.2784   -4.9474   -1.8017 H   0  0  0  0  0  0
   -0.5306   -4.9346   -1.6952 H   0  0  0  0  0  0
    2.6537    1.1591   -3.0661 C   0  0  0  0  0  0
    2.1521    1.7341   -1.7346 C   0  0  0  0  0  0
    2.3693    0.7788   -0.5783 C   0  0  0  0  0  0
    3.5934    0.3514   -0.0366 C   0  0  0  0  0  0
    3.4676   -0.4953    0.9557 N   0  0  0  0  0  0
    2.1493   -0.6339    1.0853 N   0  0  0  0  0  0
    1.4206    0.1088    0.1931 C   0  0  0  0  0  0
    1.7449   -1.2394    1.7850 H   0  0  0  0  0  0
    2.4917    1.8649   -3.8814 H   0  0  0  0  0  0
    2.1322    0.2348   -3.3182 H   0  0  0  0  0  0
    3.7207    0.9377   -3.0269 H   0  0  0  0  0  0
    2.6589    2.6793   -1.5382 H   0  0  0  0  0  0
    1.0966    1.9833   -1.8429 H   0  0  0  0  0  0
    4.5693    0.6603   -0.3811 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 46  1  0  0  0
 37 38  1  0  0  0
 37 47  1  0  0  0
 37 48  1  0  0  0
 38 42  2  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 39 49  1  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
M  END
> <s_m_entry_id>
7724

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34124.5964383909

> <r_psp_Prime_Solv_GB>
-5193.07708841655

> <r_psp_Prime_Coulomb>
-26470.52846045

> <r_psp_Prime_vdW>
-4056.45854663816

> <r_psp_Prime_Covalent>
4417.52552620518

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.53886768453

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.266467419205

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.010364959612

> <r_psp_Prime_Bond_SGB>
49966.1592076846

> <r_psp_Prime_Angle_Covalent>
2225.04917891082

> <r_psp_Prime_Angle_SGB>
-21648.5288536938

> <r_psp_Prime_Torsion_Covalent>
1724.46598233476

> <r_psp_Prime_NB14_LJ>
4237.69671526377

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25575.091708928

> <r_psp_Prime_NB14_SGB>
-15628.1915833966

> <r_psp_Prime_NBShort_LJ>
-7879.21468457595

> <r_psp_Prime_NBShort_Lipo>
-2175.53886768453

> <r_psp_Prime_NBShort_Elec>
-53066.2414938659

> <r_psp_Prime_NBShort_SGB>
18022.8440745554

> <r_psp_Prime_NBLong_LJ>
-414.94057732598

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1020.6213244879

> <r_psp_Prime_NBLong_SGB>
-1166.10565747441

> <r_psp_Prime_Self_SGB>
-34739.2542760918

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
648

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11bQ0gyXWMxW2NIXW5bbkhdYzEtYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0001

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0001

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
33.817504

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,36551430-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1128

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.05615565468303

> <r_i_glide_ligand_efficiency>
-0.322246226187321

> <r_i_glide_ligand_efficiency_sa>
-0.942253680432884

> <r_i_glide_ligand_efficiency_ln>
-1.90955031366317

> <r_i_glide_gscore>
-8.05615565468303

> <r_i_glide_evdw>
-40.4783592224121

> <r_i_glide_ecoul>
-1.27366244792938

> <r_i_glide_energy>
-41.7520216703415

> <r_i_glide_einternal>
2.65600848197937

> <r_i_glide_emodel>
-60.1330577590691

> <i_i_glide_confnum>
75

> <i_i_glide_posenum>
184

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
36551430

> <s_rge_R1_s_m_title>
36551430

> <s_rge_R1_s_m_entry_id>
16888

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.485

> <s_rge_R1_s_m_smiles>
[*]c1c(CC)cn[nH]1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
373

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
485

> <r_rge_R1_r_sd_MW>
96.1304

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
28.68

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.7458

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CCc1cn[nH]c1

> <i_rge_R1_i_sd_canvasUID>
429

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CCc1cn[nH]c1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
40db9ead6d52fe29befe9dca45dc059a21e33e6c997f0692ed62057c

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-41.4996708616891

> <r_psp_MMGBSA_dG_Bind_Coulomb>
3.97443128420127

> <r_psp_MMGBSA_dG_Bind_Covalent>
0.269714867676157

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.168862336023608

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.2503325222324

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
21.4885548544071

> <r_psp_MMGBSA_dG_Bind_vdW>
-43.8131770096097

> <r_psp_Lig_Strain_Energy>
4.7283382662431

> <r_psp_Lig_Strain_Coulomb>
1.61284865618236

> <r_psp_Lig_Strain_Covalent>
0.269915735788814

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0173927124594593

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.668890108448878

> <r_psp_Lig_Strain_vdW>
3.53185669518027

> <r_psp_Ligand_Energy>
12.1542732046209

> <r_psp_Ligand_Coulomb>
-15.5870777912321

> <r_psp_Ligand_Covalent>
26.8492855160979

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.76390282481733

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-8.01386290837164

> <r_psp_Ligand_vdW>
10.669831212944

> <r_psp_Complex_Energy>
-34124.5964383909

> <r_psp_Complex_Coulomb>
-26470.52846045

> <r_psp_Complex_Covalent>
4417.52552620518

> <r_psp_Complex_Hbond>
-550.266467419205

> <r_psp_Complex_Lipo>
-2175.53886768453

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5193.07708841655

> <r_psp_Complex_vdW>
-4056.45854663816

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-46.2280091278808

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
2.36158262797835

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.168862336023381

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.2329398097677

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
22.1574449628579

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-47.3450337047948

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.65998683446756

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.48998025170135

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.83666563900006

> <r_i_glide_lipo>
-4.11392903860398

> <r_i_glide_hbond>
-0.0181526078200056

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.37655097700257

> <r_i_glide_erotb>
0.667444297053534

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1781

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   336.436

> <r_qp_dipole>
     9.937

> <r_qp_SASA>
   655.047

> <r_qp_FOSA>
   350.213

> <r_qp_FISA>
   100.900

> <r_qp_PISA>
   203.933

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1140.190

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0866022

> <r_qp_ACxDN^.5/SA>
   0.0092546

> <r_qp_glob>
   0.8057695

> <r_qp_QPpolrz>
    39.498

> <r_qp_QPlogPC16>
    11.634

> <r_qp_QPlogPoct>
    20.195

> <r_qp_QPlogPw>
    10.549

> <r_qp_QPlogPo/w>
     4.081

> <r_qp_QPlogS>
    -6.030

> <r_qp_CIQPlogS>
    -5.228

> <r_qp_QPlogHERG>
    -5.647

> <r_qp_QPPCaco>
  1094.111

> <r_qp_QPlogBB>
    -0.653

> <r_qp_QPPMDCK>
   545.218

> <r_qp_QPlogKp>
    -2.373

> <r_qp_IP(eV)>
     8.484

> <r_qp_EA(eV)>
     0.725

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.711

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    77.120

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00133231001463528

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,36551430
                    3D
 Structure written by MMmdl.
 49 52  0  0  1  0            999 V2000
   -3.3584   -1.7543    0.2056 C   0  0  0  0  0  0
   -2.2990   -0.8408    0.1638 C   0  0  0  0  0  0
   -0.9415   -1.2555    0.0456 C   0  0  0  0  0  0
   -0.6574   -2.6296   -0.0289 C   0  0  0  0  0  0
   -1.7118   -3.5401    0.0128 C   0  0  0  0  0  0
   -3.0310   -3.1085    0.1263 C   0  0  0  0  0  0
   -0.1550   -0.0553    0.0288 C   0  0  0  0  0  0
   -1.0063    1.0475    0.1420 C   0  0  0  0  0  0
   -2.2882    0.5379    0.2282 N   0  0  0  0  0  0
   -0.6877    2.4571    0.2519 C   0  0  0  0  0  0
   -1.7189    3.2945    0.0203 N   0  0  0  0  0  0
    0.4478    2.8372    0.5410 O   0  0  0  0  0  0
   -1.6481    4.7572    0.0352 C   0  0  0  0  0  0
   -0.8372    5.3814   -1.1325 C   0  0  0  0  0  0
   -0.8252    6.9228   -1.1249 C   0  0  0  0  0  0
   -2.2381    7.5176   -1.0127 C   0  0  0  0  0  0
   -2.9775    6.9682    0.2180 C   0  0  0  0  0  0
   -3.0301    5.4277    0.2271 C   0  0  0  0  0  0
   -4.3865   -1.4356    0.2962 H   0  0  0  0  0  0
    0.3604   -2.9793   -0.1207 H   0  0  0  0  0  0
   -1.5028   -4.5983   -0.0458 H   0  0  0  0  0  0
   -3.8225   -3.8433    0.1546 H   0  0  0  0  0  0
   -3.0915    1.1397    0.3366 H   0  0  0  0  0  0
   -2.5903    2.9002   -0.3012 H   0  0  0  0  0  0
   -1.0975    5.0255    0.9408 H   0  0  0  0  0  0
    0.1920    5.0196   -1.1197 H   0  0  0  0  0  0
   -1.2735    5.0539   -2.0775 H   0  0  0  0  0  0
   -0.2182    7.2735   -0.2888 H   0  0  0  0  0  0
   -0.3378    7.2925   -2.0279 H   0  0  0  0  0  0
   -2.1802    8.6053   -0.9568 H   0  0  0  0  0  0
   -2.8063    7.2876   -1.9155 H   0  0  0  0  0  0
   -2.4803    7.3183    1.1241 H   0  0  0  0  0  0
   -3.9896    7.3734    0.2533 H   0  0  0  0  0  0
   -3.6904    5.1125   -0.5827 H   0  0  0  0  0  0
   -3.4877    5.0892    1.1580 H   0  0  0  0  0  0
    5.3083   -1.9432    0.3231 C   0  0  0  0  0  0
    4.7234   -0.6615    0.9312 C   0  0  0  0  0  0
    3.3784   -0.3105    0.3355 C   0  0  0  0  0  0
    3.1018    0.3446   -0.8761 C   0  0  0  0  0  0
    1.8193    0.5021   -1.1144 N   0  0  0  0  0  0
    1.2183   -0.0412   -0.0506 N   0  0  0  0  0  0
    2.1139   -0.5499    0.8526 C   0  0  0  0  0  0
    6.2791   -2.1755    0.7615 H   0  0  0  0  0  0
    5.4454   -1.8440   -0.7544 H   0  0  0  0  0  0
    4.6525   -2.7974    0.4962 H   0  0  0  0  0  0
    4.6412   -0.7836    2.0121 H   0  0  0  0  0  0
    5.4257    0.1599    0.7840 H   0  0  0  0  0  0
    3.8433    0.6992   -1.5766 H   0  0  0  0  0  0
    1.7796   -1.0249    1.7633 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 46  1  0  0  0
 37 47  1  0  0  0
 38 42  2  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
 42 49  1  0  0  0
M  END
> <s_m_entry_id>
7940

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34143.5972270403

> <r_psp_Prime_Solv_GB>
-5191.76735639003

> <r_psp_Prime_Coulomb>
-26490.5597733127

> <r_psp_Prime_vdW>
-4058.72414348125

> <r_psp_Prime_Covalent>
4421.27389697341

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.30955312467

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.156317621834

> <r_psp_Prime_Packing>
-55.9460885228649

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.297730826361

> <r_psp_Prime_Bond_SGB>
49968.0521008503

> <r_psp_Prime_Angle_Covalent>
2226.23704977301

> <r_psp_Prime_Angle_SGB>
-21653.581986985

> <r_psp_Prime_Torsion_Covalent>
1727.73911637404

> <r_psp_Prime_NB14_LJ>
4236.84596671877

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25563.2969883363

> <r_psp_Prime_NB14_SGB>
-15622.61336469

> <r_psp_Prime_NBShort_LJ>
-7880.44538718267

> <r_psp_Prime_NBShort_Lipo>
-2177.30955312467

> <r_psp_Prime_NBShort_Elec>
-53070.5626062367

> <r_psp_Prime_NBShort_SGB>
18022.1124684272

> <r_psp_Prime_NBLong_LJ>
-415.124723017347

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.70584458779

> <r_psp_Prime_NBLong_SGB>
-1166.89332530457

> <r_psp_Prime_Self_SGB>
-34738.8432486879

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
864

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11bQ0gyXWMxW2NIXW5uKFtjSF0xKS1jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.095408

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,36551430-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1127

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.66918915253568

> <r_i_glide_ligand_efficiency>
-0.346767566101427

> <r_i_glide_ligand_efficiency_sa>
-1.01395451322954

> <r_i_glide_ligand_efficiency_ln>
-2.05485762378572

> <r_i_glide_gscore>
-8.66918915253568

> <r_i_glide_evdw>
-40.730281829834

> <r_i_glide_ecoul>
-1.05579447746277

> <r_i_glide_energy>
-41.7860763072968

> <r_i_glide_einternal>
0.646463692188263

> <r_i_glide_emodel>
-62.9292372950756

> <i_i_glide_confnum>
45

> <i_i_glide_posenum>
328

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
36551430

> <s_rge_R1_s_m_title>
36551430

> <s_rge_R1_s_m_entry_id>
16887

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.485

> <s_rge_R1_s_m_smiles>
[*]n(c1)ncc1CC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
373

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
485

> <r_rge_R1_r_sd_MW>
96.1304

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
28.68

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.7458

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CCc1cn[nH]c1

> <i_rge_R1_i_sd_canvasUID>
429

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CCc1cn[nH]c1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
06b8e9c9c6edaf626c9b55dc89a40df22f55365d3bbf03d92f9cf9d4

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-45.37284006767

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-2.6203451766778

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.15445799700592

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0587125386533671

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.0167797458648

> <r_psp_MMGBSA_dG_Bind_Packing>
-0.101446095656044

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
19.7719785863928

> <r_psp_MMGBSA_dG_Bind_vdW>
-44.501993094128

> <r_psp_Lig_Strain_Energy>
8.18565455250334

> <r_psp_Lig_Strain_Coulomb>
0.394709405498432

> <r_psp_Lig_Strain_Covalent>
6.15465886511713

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.269783967267589

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.00238481163164295

> <r_psp_Lig_Strain_vdW>
1.90368543752372

> <r_psp_Ligand_Energy>
-2.97334623880572

> <r_psp_Ligand_Coulomb>
-29.0236141930047

> <r_psp_Ligand_Covalent>
24.7129131549923

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.76814104132729

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-4.98755461383459

> <r_psp_Ligand_vdW>
9.09305045436858

> <r_psp_Complex_Energy>
-34143.5972270403

> <r_psp_Complex_Coulomb>
-26490.5597733127

> <r_psp_Complex_Covalent>
4421.27389697341

> <r_psp_Complex_Hbond>
-550.156317621834

> <r_psp_Complex_Lipo>
-2177.30955312467

> <r_psp_Complex_Packing>
-55.9460885228649

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5191.76735639003

> <r_psp_Complex_vdW>
-4058.72414348125

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-53.5584946201197

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.01505458221436

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0587125386531397

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.7469957785925

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-0.101446095656094

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
19.7695937747631

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.4056785316566

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.8149136027068

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.7223704040602

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.7547228103324

> <r_i_glide_lipo>
-4.70673971773492

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.43501046874318

> <r_i_glide_erotb>
0.667444297053534

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
762

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   336.436

> <r_qp_dipole>
     7.798

> <r_qp_SASA>
   668.894

> <r_qp_FOSA>
   369.762

> <r_qp_FISA>
    66.849

> <r_qp_PISA>
   232.283

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1162.030

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0523335

> <r_qp_ACxDN^.5/SA>
   0.0073999

> <r_qp_glob>
   0.7991337

> <r_qp_QPpolrz>
    40.642

> <r_qp_QPlogPC16>
    11.585

> <r_qp_QPlogPoct>
    18.527

> <r_qp_QPlogPw>
     9.079

> <r_qp_QPlogPo/w>
     4.709

> <r_qp_QPlogS>
    -6.508

> <r_qp_CIQPlogS>
    -5.353

> <r_qp_QPlogHERG>
    -5.890

> <r_qp_QPPCaco>
  2301.303

> <r_qp_QPlogBB>
    -0.315

> <r_qp_QPPMDCK>
  1217.870

> <r_qp_QPlogKp>
    -1.645

> <r_qp_IP(eV)>
     8.557

> <r_qp_EA(eV)>
     0.813

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.879

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    63.828

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00236287957790524

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,36553249
                    3D
 Structure written by MMmdl.
 55 58  0  0  1  0            999 V2000
   -3.4056    1.6483   -0.1230 C   0  0  0  0  0  0
   -2.3310    0.7528   -0.0809 C   0  0  0  0  0  0
   -0.9762    1.1818   -0.0144 C   0  0  0  0  0  0
   -0.7154    2.5636   -0.0017 C   0  0  0  0  0  0
   -1.7814    3.4600   -0.0451 C   0  0  0  0  0  0
   -3.0966    3.0084   -0.1026 C   0  0  0  0  0  0
   -0.1407    0.0068    0.0233 C   0  0  0  0  0  0
   -1.0047   -1.0977   -0.0417 C   0  0  0  0  0  0
   -2.2988   -0.6201   -0.0985 N   0  0  0  0  0  0
   -0.6751   -2.5133   -0.0722 C   0  0  0  0  0  0
   -1.7296   -3.3541   -0.0304 N   0  0  0  0  0  0
    0.4933   -2.9025   -0.1114 O   0  0  0  0  0  0
   -1.6578   -4.8166   -0.0647 C   0  0  0  0  0  0
   -2.9235   -5.4994    0.5083 C   0  0  0  0  0  0
   -2.8728   -7.0391    0.4547 C   0  0  0  0  0  0
   -2.5247   -7.5601   -0.9488 C   0  0  0  0  0  0
   -1.2046   -6.9558   -1.4533 C   0  0  0  0  0  0
   -1.2188   -5.4147   -1.4282 C   0  0  0  0  0  0
   -4.4309    1.3120   -0.1721 H   0  0  0  0  0  0
    0.2982    2.9333    0.0443 H   0  0  0  0  0  0
   -1.5847    4.5221   -0.0333 H   0  0  0  0  0  0
   -3.8986    3.7314   -0.1345 H   0  0  0  0  0  0
   -3.0938   -1.2399   -0.1532 H   0  0  0  0  0  0
   -2.6579   -2.9610   -0.0707 H   0  0  0  0  0  0
   -0.8680   -5.0988    0.6366 H   0  0  0  0  0  0
   -3.0902   -5.1810    1.5385 H   0  0  0  0  0  0
   -3.7918   -5.1744   -0.0674 H   0  0  0  0  0  0
   -2.1310   -7.4009    1.1686 H   0  0  0  0  0  0
   -3.8288   -7.4528    0.7775 H   0  0  0  0  0  0
   -2.4543   -8.6484   -0.9349 H   0  0  0  0  0  0
   -3.3306   -7.3143   -1.6424 H   0  0  0  0  0  0
   -0.3820   -7.3183   -0.8347 H   0  0  0  0  0  0
   -0.9990   -7.3072   -2.4651 H   0  0  0  0  0  0
   -1.9104   -5.0730   -2.2001 H   0  0  0  0  0  0
   -0.2304   -5.0469   -1.7065 H   0  0  0  0  0  0
    4.1012   -1.3617    0.8044 N   0  3  0  0  0  0
    3.5856   -0.0495    1.4171 C   0  0  0  0  0  0
    2.0272   -0.0086    1.5190 C   0  0  0  0  0  0
    1.3842    0.0333    0.0914 C   0  0  0  0  0  0
    1.5534    1.1045    2.4827 C   0  0  0  0  0  0
    1.5106    0.0657    3.6124 C   0  0  0  0  0  0
    1.4380   -1.0236    2.5337 C   0  0  0  0  0  0
    5.1094   -1.3494    0.7456 H   0  0  0  0  0  0
    4.0857   -0.0043    2.3854 H   0  0  0  0  0  0
    3.9872    0.7331    0.7722 H   0  0  0  0  0  0
    1.7751   -0.7850   -0.5109 H   0  0  0  0  0  0
    1.7473    0.9245   -0.4221 H   0  0  0  0  0  0
    2.2445    1.9358    2.6287 H   0  0  0  0  0  0
    0.5683    1.5127    2.2592 H   0  0  0  0  0  0
    2.4237    0.0305    4.2096 H   0  0  0  0  0  0
    0.6453    0.1281    4.2735 H   0  0  0  0  0  0
    0.4136   -1.3333    2.3304 H   0  0  0  0  0  0
    2.0332   -1.9166    2.7270 H   0  0  0  0  0  0
    3.7208   -1.4825   -0.1237 H   0  0  0  0  0  0
    3.8155   -2.1454    1.3740 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 54  1  0  0  0
 36 55  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 42  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
M  CHG  1  36   1
M  END
> <s_m_entry_id>
7468

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34081.6857459138

> <r_psp_Prime_Solv_GB>
-5260.81146904489

> <r_psp_Prime_Coulomb>
-26405.1846955071

> <r_psp_Prime_vdW>
-4035.17320176359

> <r_psp_Prime_Covalent>
4445.99756351646

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.3686769335

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.892732193614

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
469.191287402041

> <r_psp_Prime_Bond_SGB>
49964.4220488944

> <r_psp_Prime_Angle_Covalent>
2233.9503432843

> <r_psp_Prime_Angle_SGB>
-21650.5168877764

> <r_psp_Prime_Torsion_Covalent>
1742.85593283012

> <r_psp_Prime_NB14_LJ>
4242.95903291677

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25582.2754460225

> <r_psp_Prime_NB14_SGB>
-15624.3098122995

> <r_psp_Prime_NBShort_LJ>
-7862.82619595959

> <r_psp_Prime_NBShort_Lipo>
-2179.3686769335

> <r_psp_Prime_NBShort_Elec>
-53042.9435320528

> <r_psp_Prime_NBShort_SGB>
17992.8824811568

> <r_psp_Prime_NBLong_LJ>
-415.306038720775

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1055.48339052321

> <r_psp_Prime_NBLong_SGB>
-1206.950343453

> <r_psp_Prime_Self_SGB>
-34736.3389555671

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
392

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdQzMoW0NIMl1bTkgyXSlbQ0gyXVtDSDJdW0NIMl0zKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0004

> <r_epik_Ionization_Penalty_Charging>
  0.0004

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.000433431552532117

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
51.050954

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,36553249-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1130

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-7.74379018993604

> <r_i_glide_ligand_efficiency>
-0.309751607597442

> <r_i_glide_ligand_efficiency_sa>
-0.905719194083071

> <r_i_glide_ligand_efficiency_ln>
-1.83551033768053

> <r_i_glide_gscore>
-7.74379018993604

> <r_i_glide_evdw>
-36.3618469238281

> <r_i_glide_ecoul>
-2.0816969871521

> <r_i_glide_energy>
-38.4435439109802

> <r_i_glide_einternal>
7.57050275802612

> <r_i_glide_emodel>
-49.1544584426614

> <i_i_glide_confnum>
153

> <i_i_glide_posenum>
43

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
36553249

> <s_rge_R1_s_m_title>
36553249

> <s_rge_R1_s_m_entry_id>
16890

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.486

> <s_rge_R1_s_m_smiles>
[*]CC1(CN)CCC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
374

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
486

> <r_rge_R1_r_sd_MW>
99.1741

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.02

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.9025

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NCC1(C)CCC1

> <i_rge_R1_i_sd_canvasUID>
430

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NCC1(C)CCC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
51e0da1048775e04f336b76e2ca2eb675130096f35a058ea7253f401

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-18.575693789011

> <r_psp_MMGBSA_dG_Bind_Coulomb>
52.2371977952316

> <r_psp_MMGBSA_dG_Bind_Covalent>
17.0306470414662

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.795127110432873

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.847768489481

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-34.6679767213209

> <r_psp_MMGBSA_dG_Bind_vdW>
-25.5326663043857

> <r_psp_Lig_Strain_Energy>
21.6763200842345

> <r_psp_Lig_Strain_Coulomb>
-1.26492872989932

> <r_psp_Lig_Strain_Covalent>
17.0308479095805

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.171626199855775

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
1.15249473260995

> <r_psp_Lig_Strain_vdW>
4.58627997208767

> <r_psp_Ligand_Energy>
32.1409886090111

> <r_psp_Ligand_Coulomb>
1.49392064065066

> <r_psp_Ligand_Covalent>
38.5603906535883

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.99627610653522

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-19.5917119609749

> <r_psp_Ligand_vdW>
13.6746653822824

> <r_psp_Complex_Energy>
-34081.6857459138

> <r_psp_Complex_Coulomb>
-26405.1846955071

> <r_psp_Complex_Covalent>
4445.99756351646

> <r_psp_Complex_Hbond>
-550.892732193614

> <r_psp_Complex_Lipo>
-2179.3686769335

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5260.81146904489

> <r_psp_Complex_vdW>
-4035.17320176359

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-40.2520138731925

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
53.5021265250907

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.00020086811400688

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.795127110432645

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-27.0193946893319

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-35.8204714539288

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-30.1189462764778

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-0.743027751560439

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.11454162734066

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-4.40299609661806

> <r_i_glide_lipo>
-4.17659889945324

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.2536390017274

> <r_i_glide_erotb>
0.816794605508819

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2100

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   339.480

> <r_qp_dipole>
     7.786

> <r_qp_SASA>
   639.854

> <r_qp_FOSA>
   396.690

> <r_qp_FISA>
    84.336

> <r_qp_PISA>
   158.828

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1152.789

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0525889

> <r_qp_ACxDN^.5/SA>
   0.0109400

> <r_qp_glob>
   0.8309674

> <r_qp_QPpolrz>
    37.645

> <r_qp_QPlogPC16>
    11.546

> <r_qp_QPlogPoct>
    20.381

> <r_qp_QPlogPw>
    10.896

> <r_qp_QPlogPo/w>
     3.472

> <r_qp_QPlogS>
    -3.801

> <r_qp_CIQPlogS>
    -3.544

> <r_qp_QPlogHERG>
    -5.751

> <r_qp_QPPCaco>
   391.783

> <r_qp_QPlogBB>
    -0.214

> <r_qp_QPPMDCK>
   198.774

> <r_qp_QPlogKp>
    -4.001

> <r_qp_IP(eV)>
     8.469

> <r_qp_EA(eV)>
     0.518

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.509

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    93.688

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    71.045

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00536139254963897

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,36726021
                    3D
 Structure written by MMmdl.
 57 59  0  0  1  0            999 V2000
    2.4006   -4.8690   -1.4534 C   0  0  0  0  0  0
    2.4438   -3.7099   -0.6704 C   0  0  0  0  0  0
    1.8213   -2.4933   -1.0639 C   0  0  0  0  0  0
    1.1426   -2.4607   -2.2951 C   0  0  0  0  0  0
    1.0979   -3.6114   -3.0800 C   0  0  0  0  0  0
    1.7135   -4.7884   -2.6645 C   0  0  0  0  0  0
    2.0535   -1.5198   -0.0250 C   0  0  0  0  0  0
    2.8300   -2.1604    0.9549 C   0  0  0  0  0  0
    3.0306   -3.4640    0.5462 N   0  0  0  0  0  0
    3.3350   -1.6405    2.2148 C   0  0  0  0  0  0
    4.1618   -2.4649    2.8912 N   0  0  0  0  0  0
    3.0285   -0.5198    2.6217 O   0  0  0  0  0  0
    4.7827   -2.1803    4.1873 C   0  0  0  0  0  0
    3.7984   -2.1061    5.3859 C   0  0  0  0  0  0
    4.4910   -1.8478    6.7385 C   0  0  0  0  0  0
    5.6502   -2.8235    6.9972 C   0  0  0  0  0  0
    6.6688   -2.7960    5.8463 C   0  0  0  0  0  0
    6.0133   -3.0729    4.4788 C   0  0  0  0  0  0
    2.8763   -5.7885   -1.1444 H   0  0  0  0  0  0
    0.6593   -1.5574   -2.6365 H   0  0  0  0  0  0
    0.5776   -3.5899   -4.0266 H   0  0  0  0  0  0
    1.6588   -5.6615   -3.2985 H   0  0  0  0  0  0
    3.5564   -4.1219    1.1029 H   0  0  0  0  0  0
    4.3165   -3.3932    2.5274 H   0  0  0  0  0  0
    5.2007   -1.1737    4.1038 H   0  0  0  0  0  0
    3.0495   -1.3309    5.2201 H   0  0  0  0  0  0
    3.2607   -3.0528    5.4586 H   0  0  0  0  0  0
    4.8701   -0.8248    6.7587 H   0  0  0  0  0  0
    3.7619   -1.9152    7.5468 H   0  0  0  0  0  0
    6.1444   -2.5725    7.9366 H   0  0  0  0  0  0
    5.2592   -3.8351    7.1180 H   0  0  0  0  0  0
    7.1587   -1.8213    5.8209 H   0  0  0  0  0  0
    7.4583   -3.5253    6.0329 H   0  0  0  0  0  0
    5.7021   -4.1188    4.4642 H   0  0  0  0  0  0
    6.7601   -2.9547    3.6921 H   0  0  0  0  0  0
   -0.1428   -0.0380    2.6543 N   0  3  0  0  0  0
   -0.5628   -0.7127    1.3398 C   0  0  0  0  0  0
   -0.0216    0.0310    0.0770 C   0  0  2  0  0  0
    1.5278   -0.0875   -0.0732 C   0  0  0  0  0  0
   -0.5324    1.5083   -0.0654 C   0  0  0  0  0  0
   -2.0693    1.6262    0.0426 C   0  0  0  0  0  0
   -0.0686    2.1931   -1.3706 C   0  0  0  0  0  0
   -0.5056   -0.5527    3.4439 H   0  0  0  0  0  0
   -0.1917   -1.7340    1.4282 H   0  0  0  0  0  0
   -1.6507   -0.7529    1.3834 H   0  0  0  0  0  0
   -0.4451   -0.5099   -0.7709 H   0  0  0  0  0  0
    2.0065    0.5507    0.6666 H   0  0  0  0  0  0
    1.8400    0.3342   -1.0277 H   0  0  0  0  0  0
   -0.1116    2.0926    0.7543 H   0  0  0  0  0  0
   -2.5701    1.0082   -0.7037 H   0  0  0  0  0  0
   -2.4002    2.6545   -0.1078 H   0  0  0  0  0  0
   -2.4360    1.3297    1.0248 H   0  0  0  0  0  0
   -0.3522    1.6126   -2.2494 H   0  0  0  0  0  0
    1.0110    2.3383   -1.3957 H   0  0  0  0  0  0
   -0.5085    3.1856   -1.4770 H   0  0  0  0  0  0
   -0.4963    0.9074    2.6894 H   0  0  0  0  0  0
    0.8657   -0.0104    2.7199 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 56  1  0  0  0
 36 57  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 46  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 49  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
 42 53  1  0  0  0
 42 54  1  0  0  0
 42 55  1  0  0  0
M  CHG  1  36   1
M  END
> <s_m_entry_id>
7608

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34090.4897328173

> <r_psp_Prime_Solv_GB>
-5267.18228151236

> <r_psp_Prime_Coulomb>
-26423.4124608994

> <r_psp_Prime_vdW>
-4003.50737585845

> <r_psp_Prime_Covalent>
4436.44297130107

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2183.01651344784

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-551.235577887637

> <r_psp_Prime_Packing>
-58.1706029523774

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
469.503575394308

> <r_psp_Prime_Bond_SGB>
49962.3068353729

> <r_psp_Prime_Angle_Covalent>
2231.35323046486

> <r_psp_Prime_Angle_SGB>
-21651.5360035673

> <r_psp_Prime_Torsion_Covalent>
1735.5861654419

> <r_psp_Prime_NB14_LJ>
4246.59191529592

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25570.3302908241

> <r_psp_Prime_NB14_SGB>
-15623.2057210231

> <r_psp_Prime_NBShort_LJ>
-7835.06969424939

> <r_psp_Prime_NBShort_Lipo>
-2183.01651344784

> <r_psp_Prime_NBShort_Elec>
-53045.3247530834

> <r_psp_Prime_NBShort_SGB>
17991.1200026873

> <r_psp_Prime_NBLong_LJ>
-415.029596904993

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1051.58200135993

> <r_psp_Prime_NBLong_SGB>
-1212.70123421039

> <r_psp_Prime_Self_SGB>
-34733.1661607718

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
532

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NAQEhdKFtDSDJdW05IMl0pW0NIXShbQ0gzXSlbQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF0zW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTM=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0004

> <r_epik_Ionization_Penalty_Charging>
  0.0004

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.000446596893441651

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
37.250561

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,36726021-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2085

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-8.16911223996537

> <r_i_glide_ligand_efficiency>
-0.326764489598615

> <r_i_glide_ligand_efficiency_sa>
-0.955465162779249

> <r_i_glide_ligand_efficiency_ln>
-1.93632440941079

> <r_i_glide_gscore>
-8.16911223996537

> <r_i_glide_evdw>
-18.4224510192871

> <r_i_glide_ecoul>
-4.94861459732056

> <r_i_glide_energy>
-23.3710656166077

> <r_i_glide_einternal>
7.77705001831055

> <r_i_glide_emodel>
-51.6180279990497

> <i_i_glide_confnum>
89

> <i_i_glide_posenum>
337

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
36726021

> <s_rge_R1_s_m_title>
36726021

> <s_rge_R1_s_m_entry_id>
17705

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.876

> <s_rge_R1_s_m_smiles>
[*]C[C@H](C(C)C)CN

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
720

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
876

> <r_rge_R1_r_sd_MW>
101.19

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.02

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.2522

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NC[C@H](C)C(C)C

> <i_rge_R1_i_sd_canvasUID>
817

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NC[C@H](C)C(C)C

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
9efa6db7bb7399d603e24e974e3439aef415f5a96e7f0eced5095aa8

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-12.0319221910686

> <r_psp_MMGBSA_dG_Bind_Coulomb>
38.2987175554772

> <r_psp_MMGBSA_dG_Bind_Covalent>
18.9416569433397

> <r_psp_MMGBSA_dG_Bind_Hbond>
-1.13797280445624

> <r_psp_MMGBSA_dG_Bind_Lipo>
-30.952717640258

> <r_psp_MMGBSA_dG_Bind_Packing>
-2.32596052516848

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-42.2083390754851

> <r_psp_MMGBSA_dG_Bind_vdW>
7.35269335557678

> <r_psp_Lig_Strain_Energy>
32.2635248580049

> <r_psp_Lig_Strain_Coulomb>
-2.12342470443259

> <r_psp_Lig_Strain_Covalent>
18.9418578114544

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.536244185120387

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
1.01912419657231

> <r_psp_Lig_Strain_vdW>
14.9622117395312

> <r_psp_Ligand_Energy>
16.7932301075384

> <r_psp_Ligand_Coulomb>
-2.79536451185297

> <r_psp_Ligand_Covalent>
27.0947885363253

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.53916347010438

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-18.422162074288

> <r_psp_Ligand_vdW>
12.4551316274585

> <r_psp_Complex_Energy>
-34090.4897328173

> <r_psp_Complex_Coulomb>
-26423.4124608994

> <r_psp_Complex_Covalent>
4436.44297130107

> <r_psp_Complex_Hbond>
-551.235577887637

> <r_psp_Complex_Lipo>
-2183.01651344784

> <r_psp_Complex_Packing>
-58.1706029523774

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5267.18228151236

> <r_psp_Complex_vdW>
-4003.50737585845

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-44.2954470490222

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
40.4221422598675

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-1.13797280445601

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-30.4164734551327

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-2.32596052516853

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-43.2274632720555

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-7.60951838395931

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-0.481276887642744

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-0.721915331464115

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-2.8519261268953

> <r_i_glide_lipo>
-4.78865755892138

> <r_i_glide_hbond>
-0.2

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.2399576064322

> <r_i_glide_erotb>
0.808287954789098

> <r_i_glide_esite>
-0.0853702888384473

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1640

> <s_rge_R1_s_st_Chirality_1>
3_R_2_5_4_12

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   341.495

> <r_qp_dipole>
     5.731

> <r_qp_SASA>
   667.382

> <r_qp_FOSA>
   430.703

> <r_qp_FISA>
    77.047

> <r_qp_PISA>
   159.632

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1197.691

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0274260

> <r_qp_ACxDN^.5/SA>
   0.0104887

> <r_qp_glob>
   0.8172476

> <r_qp_QPpolrz>
    38.807

> <r_qp_QPlogPC16>
    11.924

> <r_qp_QPlogPoct>
    20.334

> <r_qp_QPlogPw>
    10.697

> <r_qp_QPlogPo/w>
     3.797

> <r_qp_QPlogS>
    -4.114

> <r_qp_CIQPlogS>
    -3.843

> <r_qp_QPlogHERG>
    -5.977

> <r_qp_QPPCaco>
   459.368

> <r_qp_QPlogBB>
    -0.229

> <r_qp_QPPMDCK>
   236.083

> <r_qp_QPlogKp>
    -3.768

> <r_qp_IP(eV)>
     8.435

> <r_qp_EA(eV)>
     0.485

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.577

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    96.824

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    73.289

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00447983905469783

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,36726021
                    3D
 Structure written by MMmdl.
 56 58  0  0  1  0            999 V2000
   -5.6708    0.6053    0.2167 C   0  0  0  0  0  0
   -4.4347    1.2598    0.1746 C   0  0  0  0  0  0
   -3.1910    0.5622    0.1268 C   0  0  0  0  0  0
   -3.2283   -0.8470    0.1265 C   0  0  0  0  0  0
   -4.4576   -1.5015    0.1702 C   0  0  0  0  0  0
   -5.6506   -0.7882    0.2140 C   0  0  0  0  0  0
   -2.1471    1.5669    0.0862 C   0  0  0  0  0  0
   -2.7735    2.8174    0.1309 C   0  0  0  0  0  0
   -4.1352    2.6012    0.1677 N   0  0  0  0  0  0
   -2.1707    4.1388    0.0952 C   0  0  0  0  0  0
   -3.0165    5.1649    0.3224 N   0  0  0  0  0  0
   -0.9650    4.2885   -0.1112 O   0  0  0  0  0  0
   -2.6572    6.5847    0.3281 C   0  0  0  0  0  0
   -2.2827    7.1706   -1.0598 C   0  0  0  0  0  0
   -1.9598    8.6775   -1.0288 C   0  0  0  0  0  0
   -3.0563    9.4954   -0.3277 C   0  0  0  0  0  0
   -3.3265    8.9645    1.0894 C   0  0  0  0  0  0
   -3.6767    7.4633    1.0932 C   0  0  0  0  0  0
   -6.6048    1.1467    0.2510 H   0  0  0  0  0  0
   -2.3252   -1.4349    0.0942 H   0  0  0  0  0  0
   -4.4850   -2.5814    0.1699 H   0  0  0  0  0  0
   -6.5852   -1.3290    0.2470 H   0  0  0  0  0  0
   -4.7953    3.3646    0.1883 H   0  0  0  0  0  0
   -4.0003    4.9615    0.4152 H   0  0  0  0  0  0
   -1.7432    6.6627    0.9232 H   0  0  0  0  0  0
   -1.4321    6.6355   -1.4840 H   0  0  0  0  0  0
   -3.1207    7.0208   -1.7425 H   0  0  0  0  0  0
   -1.0103    8.8313   -0.5137 H   0  0  0  0  0  0
   -1.8150    9.0458   -2.0454 H   0  0  0  0  0  0
   -2.7651   10.5454   -0.2819 H   0  0  0  0  0  0
   -3.9748    9.4579   -0.9157 H   0  0  0  0  0  0
   -2.4458    9.1311    1.7116 H   0  0  0  0  0  0
   -4.1341    9.5343    1.5505 H   0  0  0  0  0  0
   -4.6584    7.3491    0.6302 H   0  0  0  0  0  0
   -3.7716    7.1194    2.1244 H   0  0  0  0  0  0
   -0.7948    1.3109    0.0221 N   0  0  0  0  0  0
   -0.1130    0.0277   -0.0521 C   0  0  0  0  0  0
    1.4302    0.1424   -0.1752 C   0  0  2  0  0  0
    1.8217    0.9666   -1.4279 C   0  0  0  0  0  0
    2.1307   -1.2554   -0.1436 C   0  0  0  0  0  0
    3.6680   -1.1670   -0.2725 C   0  0  0  0  0  0
    1.7776   -2.0816    1.1139 C   0  0  0  0  0  0
   -0.1461    2.0858    0.0159 H   0  0  0  0  0  0
   -0.3737   -0.5101    0.8584 H   0  0  0  0  0  0
   -0.5038   -0.5340   -0.9013 H   0  0  0  0  0  0
    1.7822    0.6993    0.6954 H   0  0  0  0  0  0
    1.5585    0.4416   -2.3468 H   0  0  0  0  0  0
    2.8892    1.1811   -1.4588 H   0  0  0  0  0  0
    1.3231    1.9361   -1.4501 H   0  0  0  0  0  0
    1.7744   -1.8235   -1.0048 H   0  0  0  0  0  0
    4.0975   -0.5313    0.5028 H   0  0  0  0  0  0
    3.9747   -0.7707   -1.2401 H   0  0  0  0  0  0
    4.1319   -2.1504   -0.1858 H   0  0  0  0  0  0
    2.0098   -1.5345    2.0285 H   0  0  0  0  0  0
    2.3331   -3.0198    1.1423 H   0  0  0  0  0  0
    0.7228   -2.3532    1.1432 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 46  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 39 49  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 50  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
 41 53  1  0  0  0
 42 54  1  0  0  0
 42 55  1  0  0  0
 42 56  1  0  0  0
M  END
> <s_m_entry_id>
8024

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34083.9976239081

> <r_psp_Prime_Solv_GB>
-5185.24515997506

> <r_psp_Prime_Coulomb>
-26464.0351106066

> <r_psp_Prime_vdW>
-4038.47143785843

> <r_psp_Prime_Covalent>
4428.74849329057

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.58068711881

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.161187652149

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.139307901085

> <r_psp_Prime_Bond_SGB>
49969.3217800834

> <r_psp_Prime_Angle_Covalent>
2226.07593605801

> <r_psp_Prime_Angle_SGB>
-21649.7753601875

> <r_psp_Prime_Torsion_Covalent>
1735.53324933147

> <r_psp_Prime_NB14_LJ>
4246.27610532756

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25570.279986067

> <r_psp_Prime_NB14_SGB>
-15624.0960348689

> <r_psp_Prime_NBShort_LJ>
-7869.46492783479

> <r_psp_Prime_NBShort_Lipo>
-2178.58068711881

> <r_psp_Prime_NBShort_Elec>
-53052.334450147

> <r_psp_Prime_NBShort_SGB>
18019.9271230314

> <r_psp_Prime_NBLong_LJ>
-415.282615351191

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.01935347331

> <r_psp_Prime_NBLong_SGB>
-1159.95164181378

> <r_psp_Prime_Self_SGB>
-34740.6710262197

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
948

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtOSF1bQ0gyXVtDQEhdKFtDSDNdKVtDSF0oW0NIM10pW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
38.409251

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,36726021-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2082

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.22922252051627

> <r_i_glide_ligand_efficiency>
-0.289168900820651

> <r_i_glide_ligand_efficiency_sa>
-0.845534994431876

> <r_i_glide_ligand_efficiency_ln>
-1.71354237967933

> <r_i_glide_gscore>
-7.22922252051627

> <r_i_glide_evdw>
-31.3803482055664

> <r_i_glide_ecoul>
-0.879832744598389

> <r_i_glide_energy>
-32.2601809501648

> <r_i_glide_einternal>
4.74136018753052

> <r_i_glide_emodel>
-43.5989559345933

> <i_i_glide_confnum>
44

> <i_i_glide_posenum>
209

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
36726021

> <s_rge_R1_s_m_title>
36726021

> <s_rge_R1_s_m_entry_id>
17704

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.876

> <s_rge_R1_s_m_smiles>
[*]NC[C@H](C)C(C)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
720

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
876

> <r_rge_R1_r_sd_MW>
101.19

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.02

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.2522

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NC[C@H](C)C(C)C

> <i_rge_R1_i_sd_canvasUID>
817

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NC[C@H](C)C(C)C

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
aec8c9ad440dd31909b9c1c1740654ebdf5bb0a7c2c012f86c26b495

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-18.2486455762555

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-2.92845434136689

> <r_psp_MMGBSA_dG_Bind_Covalent>
11.4907541767398

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0635825689678313

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.0757313265685

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.4497297068192

> <r_psp_MMGBSA_dG_Bind_vdW>
-29.1213612228257

> <r_psp_Lig_Strain_Energy>
20.1754823776752

> <r_psp_Lig_Strain_Coulomb>
1.4635778262541

> <r_psp_Lig_Strain_Covalent>
11.490955044853

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.326899526147669

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.149710435881829

> <r_psp_Lig_Strain_vdW>
7.69755946859752

> <r_psp_Ligand_Energy>
29.5020624019725

> <r_psp_Ligand_Coulomb>
-2.19084232228258

> <r_psp_Ligand_Covalent>
26.8512132924161

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.98032345475645

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-7.14310931928971

> <r_psp_Ligand_vdW>
13.9651242058851

> <r_psp_Complex_Energy>
-34083.9976239081

> <r_psp_Complex_Coulomb>
-26464.0351106066

> <r_psp_Complex_Covalent>
4428.74849329057

> <r_psp_Complex_Hbond>
-550.161187652149

> <r_psp_Complex_Lipo>
-2178.58068711881

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5185.24515997506

> <r_psp_Complex_vdW>
-4038.47143785843

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-38.4241279538765

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.39203216765964

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0635825689676039

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.7488318004162

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.5994401427033

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-36.8189206914276

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-0.72994582305022

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.09491873457533

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-4.32547586935096

> <r_i_glide_lipo>
-4.48536013104981

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.01789945663867

> <r_i_glide_erotb>
0.975029389140293

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2358

> <s_rge_R1_s_st_Chirality_1>
3_R_2_5_4_12

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   341.495

> <r_qp_dipole>
     3.356

> <r_qp_SASA>
   698.042

> <r_qp_FOSA>
   473.736

> <r_qp_FISA>
    54.387

> <r_qp_PISA>
   169.918

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1228.171

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0091679

> <r_qp_ACxDN^.5/SA>
   0.0050649

> <r_qp_glob>
   0.7945531

> <r_qp_QPpolrz>
    40.768

> <r_qp_QPlogPC16>
    11.706

> <r_qp_QPlogPoct>
    17.174

> <r_qp_QPlogPw>
     6.993

> <r_qp_QPlogPo/w>
     5.011

> <r_qp_QPlogS>
    -5.643

> <r_qp_CIQPlogS>
    -4.470

> <r_qp_QPlogHERG>
    -6.393

> <r_qp_QPPCaco>
   753.435

> <r_qp_QPlogBB>
     0.026

> <r_qp_QPPMDCK>
   403.024

> <r_qp_QPlogKp>
    -3.410

> <r_qp_IP(eV)>
     7.301

> <r_qp_EA(eV)>
     0.149

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     1.110

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    94.819

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    59.171

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000302468041560195

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,36726021
                    3D
 Structure written by MMmdl.
 57 59  0  0  1  0            999 V2000
    3.1669   -4.7226   -1.5490 C   0  0  0  0  0  0
    2.7942   -3.6586   -0.7201 C   0  0  0  0  0  0
    2.3941   -2.3921   -1.2306 C   0  0  0  0  0  0
    2.3765   -2.2100   -2.6247 C   0  0  0  0  0  0
    2.7472   -3.2665   -3.4545 C   0  0  0  0  0  0
    3.1334   -4.4944   -2.9247 C   0  0  0  0  0  0
    2.0759   -1.5450   -0.1083 C   0  0  0  0  0  0
    2.3050   -2.3074    1.0452 C   0  0  0  0  0  0
    2.7186   -3.5632    0.6482 N   0  0  0  0  0  0
    2.1041   -1.9344    2.4340 C   0  0  0  0  0  0
    2.5725   -2.8187    3.3394 N   0  0  0  0  0  0
    1.5235   -0.8923    2.7399 O   0  0  0  0  0  0
    2.4796   -2.6828    4.7956 C   0  0  0  0  0  0
    3.4582   -1.6560    5.4216 C   0  0  0  0  0  0
    3.3758   -1.5836    6.9593 C   0  0  0  0  0  0
    1.9330   -1.4093    7.4613 C   0  0  0  0  0  0
    1.0169   -2.5213    6.9247 C   0  0  0  0  0  0
    1.0446   -2.6082    5.3863 C   0  0  0  0  0  0
    3.4690   -5.6804   -1.1516 H   0  0  0  0  0  0
    2.0795   -1.2649   -3.0547 H   0  0  0  0  0  0
    2.7360   -3.1309   -4.5262 H   0  0  0  0  0  0
    3.4153   -5.2911   -3.5976 H   0  0  0  0  0  0
    2.9272   -4.2909    1.3163 H   0  0  0  0  0  0
    3.2993   -3.4411    3.0181 H   0  0  0  0  0  0
    2.8429   -3.6510    5.1446 H   0  0  0  0  0  0
    4.4835   -1.8829    5.1260 H   0  0  0  0  0  0
    3.2290   -0.6640    5.0294 H   0  0  0  0  0  0
    3.7976   -2.4949    7.3860 H   0  0  0  0  0  0
    3.9970   -0.7645    7.3240 H   0  0  0  0  0  0
    1.9169   -1.4096    8.5519 H   0  0  0  0  0  0
    1.5506   -0.4357    7.1503 H   0  0  0  0  0  0
    1.3253   -3.4792    7.3467 H   0  0  0  0  0  0
   -0.0058   -2.3557    7.2662 H   0  0  0  0  0  0
    0.5397   -1.7203    5.0045 H   0  0  0  0  0  0
    0.4582   -3.4688    5.0614 H   0  0  0  0  0  0
   -2.1742   -0.7585   -1.1439 N   0  3  0  0  0  0
   -0.6500   -0.6857   -1.3138 C   0  0  0  0  0  0
    0.0465    0.0462   -0.1277 C   0  0  1  0  0  0
    1.5921   -0.1049   -0.2180 C   0  0  0  0  0  0
   -0.4049    1.5338    0.0669 C   0  0  0  0  0  0
    0.0149    2.4705   -1.0855 C   0  0  0  0  0  0
    0.0234    2.1165    1.4302 C   0  0  0  0  0  0
   -2.5872   -1.2589   -1.9180 H   0  0  0  0  0  0
   -0.3734   -1.7377   -1.3840 H   0  0  0  0  0  0
   -0.4922   -0.2054   -2.2795 H   0  0  0  0  0  0
   -0.2548   -0.4837    0.7783 H   0  0  0  0  0  0
    2.0748    0.4896    0.5559 H   0  0  0  0  0  0
    1.9471    0.3366   -1.1498 H   0  0  0  0  0  0
   -1.4946    1.5497    0.0919 H   0  0  0  0  0  0
    1.0985    2.5745   -1.1489 H   0  0  0  0  0  0
   -0.3975    3.4704   -0.9458 H   0  0  0  0  0  0
   -0.3426    2.1114   -2.0503 H   0  0  0  0  0  0
    1.1012    2.2636    1.4971 H   0  0  0  0  0  0
   -0.2739    1.4655    2.2531 H   0  0  0  0  0  0
   -0.4423    3.0872    1.6040 H   0  0  0  0  0  0
   -2.5653    0.1720   -1.1110 H   0  0  0  0  0  0
   -2.4041   -1.2394   -0.2859 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 56  1  0  0  0
 36 57  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 46  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 49  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
 42 53  1  0  0  0
 42 54  1  0  0  0
 42 55  1  0  0  0
M  CHG  1  36   1
M  END
> <s_m_entry_id>
7562

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34114.0039110975

> <r_psp_Prime_Solv_GB>
-5265.13853498919

> <r_psp_Prime_Coulomb>
-26401.2681157533

> <r_psp_Prime_vdW>
-4057.25204357544

> <r_psp_Prime_Covalent>
4436.23788261064

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.58608385718

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.744481545513

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.48878987137

> <r_psp_Prime_Bond_SGB>
49960.6875336085

> <r_psp_Prime_Angle_Covalent>
2235.43970359467

> <r_psp_Prime_Angle_SGB>
-21651.3676865031

> <r_psp_Prime_Torsion_Covalent>
1732.3093891446

> <r_psp_Prime_NB14_LJ>
4240.74343904808

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25578.1891221632

> <r_psp_Prime_NB14_SGB>
-15618.2196585246

> <r_psp_Prime_NBShort_LJ>
-7883.12103665267

> <r_psp_Prime_NBShort_Lipo>
-2179.58608385718

> <r_psp_Prime_NBShort_Elec>
-53038.5303499725

> <r_psp_Prime_NBShort_SGB>
17991.7922134208

> <r_psp_Prime_NBLong_LJ>
-414.874445970853

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1059.07311205602

> <r_psp_Prime_NBLong_SGB>
-1214.45150884

> <r_psp_Prime_Self_SGB>
-34733.5794281507

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
486

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NASF0oW0NIMl1bTkgyXSlbQ0hdKFtDSDNdKVtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0004

> <r_epik_Ionization_Penalty_Charging>
  0.0004

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.000446596893441651

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
38.312547

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,36726021-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2084

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.14167366833364

> <r_i_glide_ligand_efficiency>
-0.285666946733345

> <r_i_glide_ligand_efficiency_sa>
-0.835295218573175

> <r_i_glide_ligand_efficiency_ln>
-1.69279067808466

> <r_i_glide_gscore>
-7.14167366833364

> <r_i_glide_evdw>
-28.297550201416

> <r_i_glide_ecoul>
-3.43584799766541

> <r_i_glide_energy>
-31.7333981990814

> <r_i_glide_einternal>
7.61651945114136

> <r_i_glide_emodel>
-34.2533364328673

> <i_i_glide_confnum>
81

> <i_i_glide_posenum>
328

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
36726021

> <s_rge_R1_s_m_title>
36726021

> <s_rge_R1_s_m_entry_id>
17705

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.876

> <s_rge_R1_s_m_smiles>
[*]C[C@H](C(C)C)CN

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
720

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
876

> <r_rge_R1_r_sd_MW>
101.19

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.02

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.2522

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NC[C@H](C)C(C)C

> <i_rge_R1_i_sd_canvasUID>
817

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NC[C@H](C)C(C)C

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
730f6e6c0d1208d92c4cc1fb19b8316d37c265b0e5b1893bf67778a7

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-41.8139521976991

> <r_psp_MMGBSA_dG_Bind_Coulomb>
53.3784520640729

> <r_psp_MMGBSA_dG_Bind_Covalent>
15.3358721510649

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.646876462332216

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.6809803072442

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-38.1449557235583

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.0554639196112

> <r_psp_Lig_Strain_Energy>
20.905878193671

> <r_psp_Lig_Strain_Coulomb>
-1.50589311573837

> <r_psp_Lig_Strain_Covalent>
15.3360730191778

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.350555174206875

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
1.67028801997769

> <r_psp_Lig_Strain_vdW>
5.05485509604696

> <r_psp_Ligand_Energy>
23.0610818339915

> <r_psp_Ligand_Coulomb>
4.26924612566518

> <r_psp_Ligand_Covalent>
30.4954846381643

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.38047121245837

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-20.4417989030377

> <r_psp_Ligand_vdW>
11.118621185658

> <r_psp_Complex_Energy>
-34114.0039110975

> <r_psp_Complex_Coulomb>
-26401.2681157533

> <r_psp_Complex_Covalent>
4436.23788261064

> <r_psp_Complex_Hbond>
-550.744481545513

> <r_psp_Complex_Lipo>
-2179.58608385718

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5265.13853498919

> <r_psp_Complex_vdW>
-4057.25204357544

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-62.7198303913174

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
54.8843451797729

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.646876462331988

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-27.0315354814461

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-39.8152437435347

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.1103190156628

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.67255808790796

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.50883713186195

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.91115973388607

> <r_i_glide_lipo>
-3.76037357246304

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.23809848480639

> <r_i_glide_erotb>
0.808287954789098

> <r_i_glide_esite>
-0.0212348561326971

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2377

> <s_rge_R1_s_st_Chirality_1>
3_R_2_5_4_12

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   341.495

> <r_qp_dipole>
     5.750

> <r_qp_SASA>
   670.241

> <r_qp_FOSA>
   414.157

> <r_qp_FISA>
    91.700

> <r_qp_PISA>
   164.384

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1193.695

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0276930

> <r_qp_ACxDN^.5/SA>
   0.0104440

> <r_qp_glob>
   0.8119502

> <r_qp_QPpolrz>
    38.693

> <r_qp_QPlogPC16>
    12.028

> <r_qp_QPlogPoct>
    20.356

> <r_qp_QPlogPw>
    10.836

> <r_qp_QPlogPo/w>
     3.673

> <r_qp_QPlogS>
    -4.164

> <r_qp_CIQPlogS>
    -3.843

> <r_qp_QPlogHERG>
    -6.085

> <r_qp_QPPCaco>
   333.586

> <r_qp_QPlogBB>
    -0.387

> <r_qp_QPPMDCK>
   167.061

> <r_qp_QPlogKp>
    -4.021

> <r_qp_IP(eV)>
     8.405

> <r_qp_EA(eV)>
     0.459

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.563

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    93.611

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    72.991

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00222967566510739

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,36726544
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
   -3.3835    1.7586    0.3078 C   0  0  0  0  0  0
   -2.3116    0.8645    0.2092 C   0  0  0  0  0  0
   -0.9542    1.2938    0.1945 C   0  0  0  0  0  0
   -0.6880    2.6708    0.2940 C   0  0  0  0  0  0
   -1.7527    3.5644    0.3942 C   0  0  0  0  0  0
   -3.0700    3.1146    0.3994 C   0  0  0  0  0  0
   -0.1313    0.1171    0.0753 C   0  0  0  0  0  0
   -0.9936   -0.9866    0.0513 C   0  0  0  0  0  0
   -2.2864   -0.5067    0.1092 N   0  0  0  0  0  0
   -0.6778   -2.3904   -0.1211 C   0  0  0  0  0  0
   -1.6330   -3.2430    0.3027 N   0  0  0  0  0  0
    0.3954   -2.7537   -0.6048 O   0  0  0  0  0  0
   -1.5671   -4.7044    0.2383 C   0  0  0  0  0  0
   -2.5503   -5.3967    1.2133 C   0  0  0  0  0  0
   -2.5125   -6.9362    1.1442 C   0  0  0  0  0  0
   -2.6617   -7.4586   -0.2937 C   0  0  0  0  0  0
   -1.6024   -6.8431   -1.2222 C   0  0  0  0  0  0
   -1.6208   -5.3020   -1.1937 C   0  0  0  0  0  0
   -4.4103    1.4234    0.3160 H   0  0  0  0  0  0
    0.3277    3.0377    0.2953 H   0  0  0  0  0  0
   -1.5531    4.6234    0.4704 H   0  0  0  0  0  0
   -3.8704    3.8358    0.4785 H   0  0  0  0  0  0
   -3.0848   -1.1236    0.0761 H   0  0  0  0  0  0
   -2.5073   -2.8566    0.6260 H   0  0  0  0  0  0
   -0.5799   -4.9778    0.6205 H   0  0  0  0  0  0
   -2.3521   -5.0778    2.2377 H   0  0  0  0  0  0
   -3.5664   -5.0783    0.9743 H   0  0  0  0  0  0
   -1.5701   -7.2935    1.5624 H   0  0  0  0  0  0
   -3.2997   -7.3537    1.7732 H   0  0  0  0  0  0
   -2.5785   -8.5460   -0.3048 H   0  0  0  0  0  0
   -3.6596   -7.2250   -0.6682 H   0  0  0  0  0  0
   -0.6138   -7.1966   -0.9253 H   0  0  0  0  0  0
   -1.7547   -7.1957   -2.2432 H   0  0  0  0  0  0
   -2.5391   -4.9684   -1.6796 H   0  0  0  0  0  0
   -0.7921   -4.9274   -1.7959 H   0  0  0  0  0  0
    1.5953    1.5425   -2.0792 C   0  0  0  0  0  0
    2.0830    0.7776   -0.9349 N   0  0  0  0  0  0
    1.3331    0.1139    0.0184 C   0  0  0  0  0  0
    2.0804   -0.5332    0.8837 N   0  0  0  0  0  0
    3.3243   -0.3035    0.5096 C   0  0  0  0  0  0
    3.3952    0.4992   -0.6164 C   0  0  0  0  0  0
    4.4623    0.9699   -1.3313 N   0  0  0  0  0  0
    0.5861    1.2267   -2.3443 H   0  0  0  0  0  0
    2.2518    1.3942   -2.9369 H   0  0  0  0  0  0
    1.5792    2.6005   -1.8181 H   0  0  0  0  0  0
    4.1630   -0.7199    1.0476 H   0  0  0  0  0  0
    5.4122    0.7448   -1.0721 H   0  0  0  0  0  0
    4.3405    1.5551   -2.1453 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 40 41  2  0  0  0
 40 46  1  0  0  0
 41 42  1  0  0  0
 42 47  1  0  0  0
 42 48  1  0  0  0
M  END
> <s_m_entry_id>
7335

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34121.1606182132

> <r_psp_Prime_Solv_GB>
-5188.82471537242

> <r_psp_Prime_Coulomb>
-26472.9376710649

> <r_psp_Prime_vdW>
-4062.0055962064

> <r_psp_Prime_Covalent>
4424.2147472499

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2174.86912075662

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.485728075216

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.069944745449

> <r_psp_Prime_Bond_SGB>
49996.1741147661

> <r_psp_Prime_Angle_Covalent>
2226.07463189392

> <r_psp_Prime_Angle_SGB>
-21658.5571087083

> <r_psp_Prime_Torsion_Covalent>
1731.07017061053

> <r_psp_Prime_NB14_LJ>
4236.8313026018

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25593.4307373715

> <r_psp_Prime_NB14_SGB>
-15635.2391790114

> <r_psp_Prime_NBShort_LJ>
-7883.56287046

> <r_psp_Prime_NBShort_Lipo>
-2174.86912075662

> <r_psp_Prime_NBShort_Elec>
-53084.0497068323

> <r_psp_Prime_NBShort_SGB>
18035.0934609163

> <r_psp_Prime_NBLong_LJ>
-415.274028348202

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.68129839593

> <r_psp_Prime_NBLong_SGB>
-1166.46381056716

> <r_psp_Prime_Self_SGB>
-34759.832192768

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
259

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKG4zW0NIM10pbltjSF1jM1tOSDJdKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
0.998748136107444

> <r_epik_Ionization_Penalty>
  0.3612

> <r_epik_Ionization_Penalty_Charging>
  0.3611

> <r_epik_Ionization_Penalty_Neutral>
  0.0001

> <r_epik_State_Penalty>
  0.3580

> <r_epik_Charging_Adjusted_Penalty>
0.719069557233166

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
36.995878

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,36726544-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1132

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.8578872882428

> <r_i_glide_ligand_efficiency>
-0.354315491529712

> <r_i_glide_ligand_efficiency_sa>
-1.03602478104488

> <r_i_glide_ligand_efficiency_ln>
-2.09958473677512

> <r_i_glide_gscore>
-9.2158872882428

> <r_i_glide_evdw>
-41.9369277954102

> <r_i_glide_ecoul>
-0.796123445034027

> <r_i_glide_energy>
-42.7330512404442

> <r_i_glide_einternal>
4.22741985321045

> <r_i_glide_emodel>
-63.1822155092263

> <i_i_glide_confnum>
18

> <i_i_glide_posenum>
358

> <r_i_glide_eff_state_penalty>
0.358

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
36726544

> <s_rge_R1_s_m_title>
36726544

> <s_rge_R1_s_m_entry_id>
16892

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.489

> <s_rge_R1_s_m_smiles>
[*]c1ncc(N)n1C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
375

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
489

> <r_rge_R1_r_sd_MW>
97.1185

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
43.84

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.464

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cn1cncc1N

> <i_rge_R1_i_sd_canvasUID>
433

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cn1cncc1N

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
ed79732ae8de1bd061da7e7183ba8ad93278617fc553879e77d320da

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-43.0847049411968

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-8.02536371946189

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.07113092629879

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.388122992035164

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.8441227662124

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
30.8722366864367

> <r_psp_MMGBSA_dG_Bind_vdW>
-48.7704630761273

> <r_psp_Lig_Strain_Energy>
4.48757211262114

> <r_psp_Lig_Strain_Coulomb>
-2.46323604479098

> <r_psp_Lig_Strain_Covalent>
6.07133179441075

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0115669195505907

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
1.33738603162439

> <r_psp_Lig_Strain_vdW>
-0.469476588173617

> <r_psp_Ligand_Energy>
17.1751274617976

> <r_psp_Ligand_Coulomb>
-5.99649340240745

> <r_psp_Ligand_Covalent>
27.7370905021917

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.50036565293055

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-13.145171696269

> <r_psp_Ligand_vdW>
10.080067711213

> <r_psp_Complex_Energy>
-34121.1606182132

> <r_psp_Complex_Coulomb>
-26472.9376710649

> <r_psp_Complex_Covalent>
4424.2147472499

> <r_psp_Complex_Hbond>
-550.485728075216

> <r_psp_Complex_Lipo>
-2174.86912075662

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.82471537242

> <r_psp_Complex_vdW>
-4062.0055962064

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-47.5722770537614

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.56212767471152

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.388122992034937

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.8556896857581

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
29.5348506548135

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.3009864879582

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.72338819764787

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.58508229647181

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.2123662154818

> <r_i_glide_lipo>
-4.86251329641113

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.80109567584016

> <r_i_glide_erotb>
0.6639865905341

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
482

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   337.424

> <r_qp_dipole>
     5.657

> <r_qp_SASA>
   640.284

> <r_qp_FOSA>
   300.266

> <r_qp_FISA>
   121.705

> <r_qp_PISA>
   218.313

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1113.405

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0287424

> <r_qp_ACxDN^.5/SA>
   0.0140563

> <r_qp_glob>
   0.8113872

> <r_qp_QPpolrz>
    38.563

> <r_qp_QPlogPC16>
    11.847

> <r_qp_QPlogPoct>
    21.210

> <r_qp_QPlogPw>
    13.202

> <r_qp_QPlogPo/w>
     3.205

> <r_qp_QPlogS>
    -5.305

> <r_qp_CIQPlogS>
    -4.792

> <r_qp_QPlogHERG>
    -5.625

> <r_qp_QPPCaco>
   694.663

> <r_qp_QPlogBB>
    -0.850

> <r_qp_QPPMDCK>
   333.677

> <r_qp_QPlogKp>
    -2.705

> <r_qp_IP(eV)>
     7.455

> <r_qp_EA(eV)>
     0.398

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.389

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    96.572

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    88.174

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00329685291378322

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,36835163
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
   -3.3015    1.7453    0.3782 C   0  0  0  0  0  0
   -2.2407    0.8385    0.2760 C   0  0  0  0  0  0
   -0.8786    1.2515    0.2511 C   0  0  0  0  0  0
   -0.5961    2.6256    0.3452 C   0  0  0  0  0  0
   -1.6495    3.5321    0.4485 C   0  0  0  0  0  0
   -2.9718    3.0980    0.4628 C   0  0  0  0  0  0
   -0.0712    0.0644    0.1296 C   0  0  0  0  0  0
   -0.9461   -1.0299    0.1143 C   0  0  0  0  0  0
   -2.2325   -0.5333    0.1807 N   0  0  0  0  0  0
   -0.6486   -2.4400   -0.0503 C   0  0  0  0  0  0
   -1.6387   -3.2778    0.3203 N   0  0  0  0  0  0
    0.4394   -2.8229   -0.4831 O   0  0  0  0  0  0
   -1.5993   -4.7394    0.2408 C   0  0  0  0  0  0
   -2.6431   -5.4228    1.1573 C   0  0  0  0  0  0
   -2.6336   -6.9619    1.0688 C   0  0  0  0  0  0
   -2.7221   -7.4625   -0.3816 C   0  0  0  0  0  0
   -1.6067   -6.8578   -1.2492 C   0  0  0  0  0  0
   -1.5960   -5.3173   -1.2000 C   0  0  0  0  0  0
   -4.3320    1.4221    0.3932 H   0  0  0  0  0  0
    0.4236    2.9806    0.3393 H   0  0  0  0  0  0
   -1.4364    4.5887    0.5190 H   0  0  0  0  0  0
   -3.7631    3.8286    0.5438 H   0  0  0  0  0  0
   -3.0392   -1.1399    0.1566 H   0  0  0  0  0  0
   -2.5201   -2.8776    0.6048 H   0  0  0  0  0  0
   -0.6378   -5.0383    0.6666 H   0  0  0  0  0  0
   -2.4884   -5.1218    2.1947 H   0  0  0  0  0  0
   -3.6394   -5.0796    0.8735 H   0  0  0  0  0  0
   -1.7206   -7.3445    1.5279 H   0  0  0  0  0  0
   -3.4592   -7.3711    1.6525 H   0  0  0  0  0  0
   -2.6605   -8.5513   -0.4031 H   0  0  0  0  0  0
   -3.6954   -7.2029   -0.8010 H   0  0  0  0  0  0
   -0.6406   -7.2352   -0.9100 H   0  0  0  0  0  0
   -1.7165   -7.1937   -2.2810 H   0  0  0  0  0  0
   -2.4830   -4.9585   -1.7243 H   0  0  0  0  0  0
   -0.7322   -4.9519   -1.7570 H   0  0  0  0  0  0
    2.0281    2.8646   -1.8801 O   0  0  0  0  0  0
    1.7708    1.4959   -2.1116 C   0  0  0  0  0  0
    2.2049    0.6822   -0.9096 C   0  0  0  0  0  0
    1.3867    0.0468    0.0547 C   0  0  0  0  0  0
    2.2181   -0.6167    0.9495 C   0  0  0  0  0  0
    3.5122   -0.4175    0.5632 N   0  0  0  0  0  0
    3.5145    0.3604   -0.5610 C   0  0  0  0  0  0
    4.3298   -0.7884    1.0260 H   0  0  0  0  0  0
    1.7422    3.3631   -2.6492 H   0  0  0  0  0  0
    0.7101    1.3726   -2.3307 H   0  0  0  0  0  0
    2.3055    1.1903   -3.0113 H   0  0  0  0  0  0
    1.9959   -1.2157    1.8203 H   0  0  0  0  0  0
    4.4517    0.6243   -1.0281 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 45  1  0  0  0
 37 46  1  0  0  0
 38 42  2  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 40 41  1  0  0  0
 40 47  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 42 48  1  0  0  0
M  END
> <s_m_entry_id>
7315

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34106.4422821134

> <r_psp_Prime_Solv_GB>
-5182.55676775138

> <r_psp_Prime_Coulomb>
-26467.6166039546

> <r_psp_Prime_vdW>
-4059.63224535867

> <r_psp_Prime_Covalent>
4424.83623710533

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2174.5079228721

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.712445294435

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.994854028606

> <r_psp_Prime_Bond_SGB>
49986.15865296

> <r_psp_Prime_Angle_Covalent>
2228.7951418389

> <r_psp_Prime_Angle_SGB>
-21651.0546992737

> <r_psp_Prime_Torsion_Covalent>
1728.04624123782

> <r_psp_Prime_NB14_LJ>
4236.69545398614

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25585.8656005352

> <r_psp_Prime_NB14_SGB>
-15632.8187172845

> <r_psp_Prime_NBShort_LJ>
-7881.41894447644

> <r_psp_Prime_NBShort_Lipo>
-2174.5079228721

> <r_psp_Prime_NBShort_Elec>
-53071.2354615412

> <r_psp_Prime_NBShort_SGB>
18035.6686851532

> <r_psp_Prime_NBLong_LJ>
-414.908754868368

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.75325705139

> <r_psp_Prime_NBLong_SGB>
-1164.34983666027

> <r_psp_Prime_Self_SGB>
-34756.1608526461

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
239

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKGMzW0NIMl1bT0hdKVtjSF1bbkhdW2NIXTMpYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
38.943498

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,36835163-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1141

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-9.02080993204896

> <r_i_glide_ligand_efficiency>
-0.360832397281958

> <r_i_glide_ligand_efficiency_sa>
-1.05508032904226

> <r_i_glide_ligand_efficiency_ln>
-2.13820228575483

> <r_i_glide_gscore>
-9.02080993204896

> <r_i_glide_evdw>
-32.8998184204102

> <r_i_glide_ecoul>
-2.18022704124451

> <r_i_glide_energy>
-35.0800454616547

> <r_i_glide_einternal>
3.32412004470825

> <r_i_glide_emodel>
-42.5666005497106

> <i_i_glide_confnum>
285

> <i_i_glide_posenum>
343

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
36835163

> <s_rge_R1_s_m_title>
36835163

> <s_rge_R1_s_m_entry_id>
16901

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.491

> <s_rge_R1_s_m_smiles>
[*]c1c(CO)c[nH]c1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
377

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
491

> <r_rge_R1_r_sd_MW>
97.1152

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
36.02

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.3337

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCc1cc[nH]c1

> <i_rge_R1_i_sd_canvasUID>
435

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCc1cc[nH]c1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
d9fea54648c77ed6606cdeca811c495a1e3e2d28a3299dbd11c770cf

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-34.9329495480415

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-7.10830267884376

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.13063904871524

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.614840211254432

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.3797359896644

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
37.8766951294565

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.8374048463647

> <r_psp_Lig_Strain_Energy>
4.1394429388333

> <r_psp_Lig_Strain_Coulomb>
2.52302283624508

> <r_psp_Lig_Strain_Covalent>
3.13083991682821

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0236327007968347

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.44323556806958

> <r_psp_Lig_Strain_vdW>
-0.0475515453735316

> <r_psp_Ligand_Energy>
23.7417081684276

> <r_psp_Ligand_Coulomb>
-1.59248733275435

> <r_psp_Ligand_Covalent>
31.2990722352024

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.60355454496006

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-13.8816825182462

> <r_psp_Ligand_vdW>
9.52036032918587

> <r_psp_Complex_Energy>
-34106.4422821134

> <r_psp_Complex_Coulomb>
-26467.6166039546

> <r_psp_Complex_Covalent>
4424.83623710533

> <r_psp_Complex_Hbond>
-550.712445294435

> <r_psp_Complex_Lipo>
-2174.5079228721

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5182.55676775138

> <r_psp_Complex_vdW>
-4059.63224535867

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-39.0723924868289

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-9.63132551512899

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.614840211254204

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.3561032888624

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
39.3199306975284

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-45.7898533009961

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.39731798192166

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.09597697288249

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.2801558989077

> <r_i_glide_lipo>
-5.1471638130464

> <r_i_glide_hbond>
-0.242459845770896

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.48915891333099

> <r_i_glide_erotb>
0.829997617306513

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
296

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   337.421

> <r_qp_dipole>
     4.331

> <r_qp_SASA>
   637.490

> <r_qp_FOSA>
   283.941

> <r_qp_FISA>
   119.280

> <r_qp_PISA>
   234.269

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1110.337

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     4.700

> <r_qp_dip^2/V>
   0.0168909

> <r_qp_ACxDN^.5/SA>
   0.0147453

> <r_qp_glob>
   0.8134453

> <r_qp_QPpolrz>
    37.951

> <r_qp_QPlogPC16>
    11.913

> <r_qp_QPlogPoct>
    20.929

> <r_qp_QPlogPw>
    13.264

> <r_qp_QPlogPo/w>
     3.153

> <r_qp_QPlogS>
    -5.053

> <r_qp_CIQPlogS>
    -4.728

> <r_qp_QPlogHERG>
    -5.668

> <r_qp_QPPCaco>
   732.432

> <r_qp_QPlogBB>
    -0.879

> <r_qp_QPPMDCK>
   353.329

> <r_qp_QPlogKp>
    -2.509

> <r_qp_IP(eV)>
     7.987

> <r_qp_EA(eV)>
     0.207

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.314

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    96.683

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    82.982

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00925937930596433

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,36835163
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
   -3.3097    1.7052   -0.0474 C   0  0  0  0  0  0
   -2.2325    0.8121   -0.0315 C   0  0  0  0  0  0
   -0.8852    1.2391    0.1367 C   0  0  0  0  0  0
   -0.6358    2.6130    0.3026 C   0  0  0  0  0  0
   -1.7059    3.5057    0.2898 C   0  0  0  0  0  0
   -3.0126    3.0579    0.1175 C   0  0  0  0  0  0
   -0.0524    0.0644    0.0954 C   0  0  0  0  0  0
   -0.9025   -1.0381   -0.0678 C   0  0  0  0  0  0
   -2.1928   -0.5562   -0.1618 N   0  0  0  0  0  0
   -0.5665   -2.4403   -0.2274 C   0  0  0  0  0  0
   -1.5897   -3.2986   -0.0358 N   0  0  0  0  0  0
    0.5791   -2.8004   -0.5018 O   0  0  0  0  0  0
   -1.5162   -4.7563   -0.1575 C   0  0  0  0  0  0
   -2.6601   -5.4860    0.5877 C   0  0  0  0  0  0
   -2.6077   -7.0206    0.4509 C   0  0  0  0  0  0
   -2.4951   -7.4705   -1.0147 C   0  0  0  0  0  0
   -1.2854   -6.8197   -1.7044 C   0  0  0  0  0  0
   -1.3108   -5.2820   -1.6035 C   0  0  0  0  0  0
   -4.3285    1.3714   -0.1787 H   0  0  0  0  0  0
    0.3716    2.9778    0.4391 H   0  0  0  0  0  0
   -1.5190    4.5621    0.4155 H   0  0  0  0  0  0
   -3.8179    3.7778    0.1129 H   0  0  0  0  0  0
   -2.9805   -1.1696   -0.3116 H   0  0  0  0  0  0
   -2.5091   -2.9173    0.1306 H   0  0  0  0  0  0
   -0.6150   -5.0584    0.3825 H   0  0  0  0  0  0
   -2.6505   -5.2195    1.6458 H   0  0  0  0  0  0
   -3.6164   -5.1479    0.1848 H   0  0  0  0  0  0
   -1.7544   -7.4038    1.0127 H   0  0  0  0  0  0
   -3.4932   -7.4638    0.9084 H   0  0  0  0  0  0
   -2.4119   -8.5567   -1.0653 H   0  0  0  0  0  0
   -3.4085   -7.2083   -1.5509 H   0  0  0  0  0  0
   -0.3667   -7.1940   -1.2501 H   0  0  0  0  0  0
   -1.2487   -7.1211   -2.7520 H   0  0  0  0  0  0
   -2.1269   -4.9176   -2.2297 H   0  0  0  0  0  0
   -0.3876   -4.8843   -2.0270 H   0  0  0  0  0  0
    2.4164    0.8847   -2.9277 O   0  0  0  0  0  0
    2.1886    1.6224   -1.7463 C   0  0  0  0  0  0
    2.3855    0.7239   -0.5433 C   0  0  0  0  0  0
    3.6128    0.3914    0.0571 C   0  0  0  0  0  0
    3.3827   -0.4543    1.1256 C   0  0  0  0  0  0
    2.0320   -0.6393    1.2053 N   0  0  0  0  0  0
    1.4027    0.0722    0.2132 C   0  0  0  0  0  0
    1.5633   -1.2105    1.8936 H   0  0  0  0  0  0
    2.2827    1.4644   -3.6810 H   0  0  0  0  0  0
    2.8727    2.4711   -1.7279 H   0  0  0  0  0  0
    1.1834    2.0393   -1.7950 H   0  0  0  0  0  0
    4.5828    0.7338   -0.2726 H   0  0  0  0  0  0
    4.0487   -0.9336    1.8279 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 45  1  0  0  0
 37 46  1  0  0  0
 38 42  2  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
M  END
> <s_m_entry_id>
7453

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34102.6788574146

> <r_psp_Prime_Solv_GB>
-5187.26777665512

> <r_psp_Prime_Coulomb>
-26460.8443080773

> <r_psp_Prime_vdW>
-4059.4804545952

> <r_psp_Prime_Covalent>
4425.19550627066

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.92886089956

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.100429470518

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
469.069049554397

> <r_psp_Prime_Bond_SGB>
49978.6818869815

> <r_psp_Prime_Angle_Covalent>
2226.02915388855

> <r_psp_Prime_Angle_SGB>
-21647.1397976673

> <r_psp_Prime_Torsion_Covalent>
1730.09730282771

> <r_psp_Prime_NB14_LJ>
4236.06598982343

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25597.2584021908

> <r_psp_Prime_NB14_SGB>
-15632.0796276415

> <r_psp_Prime_NBShort_LJ>
-7881.00127698602

> <r_psp_Prime_NBShort_Lipo>
-2173.92886089956

> <r_psp_Prime_NBShort_Elec>
-53077.8537103866

> <r_psp_Prime_NBShort_SGB>
18027.5949019275

> <r_psp_Prime_NBLong_LJ>
-414.545167432612

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.7510001185

> <r_psp_Prime_NBLong_SGB>
-1164.36290071821

> <r_psp_Prime_Self_SGB>
-34749.9622395371

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
377

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W09IXVtDSDJdYzFbY0hdW2NIXVtuSF1jMS1jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
39.894503

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,36835163-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1144

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.53312943717208

> <r_i_glide_ligand_efficiency>
-0.341325177486883

> <r_i_glide_ligand_efficiency_sa>
-0.998040872399445

> <r_i_glide_ligand_efficiency_ln>
-2.0226073938639

> <r_i_glide_gscore>
-8.53312943717208

> <r_i_glide_evdw>
-44.4270210266113

> <r_i_glide_ecoul>
-0.684795081615448

> <r_i_glide_energy>
-45.1118161082268

> <r_i_glide_einternal>
2.82156205177307

> <r_i_glide_emodel>
-67.3000000285742

> <i_i_glide_confnum>
239

> <i_i_glide_posenum>
268

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
36835163

> <s_rge_R1_s_m_title>
36835163

> <s_rge_R1_s_m_entry_id>
16904

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.491

> <s_rge_R1_s_m_smiles>
[*]c1c(CO)cc[nH]1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
377

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
491

> <r_rge_R1_r_sd_MW>
97.1152

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
36.02

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.3337

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCc1cc[nH]c1

> <i_rge_R1_i_sd_canvasUID>
435

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCc1cc[nH]c1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
929f06edcd548ad94e0c1eb09777e480203dc3933082af0e771b44b6

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-40.1871683570425

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-8.98312688815349

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.40958722711366

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00282438733665913

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.019065284238

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
31.441126140674

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.0328651650229

> <r_psp_Lig_Strain_Energy>
5.63067945987612

> <r_psp_Lig_Strain_Coulomb>
-5.22444690335669

> <r_psp_Lig_Strain_Covalent>
5.40978809522569

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0056732543585527

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
1.25107659762406

> <r_psp_Lig_Strain_vdW>
4.18858841602457

> <r_psp_Ligand_Energy>
32.7593516762306

> <r_psp_Ligand_Coulomb>
7.05463275383415

> <r_psp_Ligand_Covalent>
29.3793932221331

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.38516327784028

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.157122433208

> <r_psp_Ligand_vdW>
9.86761141131162

> <r_psp_Complex_Energy>
-34102.6788574146

> <r_psp_Complex_Coulomb>
-26460.8443080773

> <r_psp_Complex_Covalent>
4425.19550627066

> <r_psp_Complex_Hbond>
-550.100429470518

> <r_psp_Complex_Lipo>
-2173.92886089956

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.26777665512

> <r_psp_Complex_vdW>
-4059.4804545952

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-45.8178478168702

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.75867998483591

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00282438733643176

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.0247385385915

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
30.1900495430518

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.2214535810517

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.6074867342817

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.41123010142255

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.52556321287271

> <r_i_glide_lipo>
-5.00627432707245

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.03278241383326

> <r_i_glide_erotb>
0.829997617306513

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1021

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   337.421

> <r_qp_dipole>
     8.479

> <r_qp_SASA>
   641.794

> <r_qp_FOSA>
   272.394

> <r_qp_FISA>
   113.648

> <r_qp_PISA>
   255.752

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1117.329

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0643388

> <r_qp_ACxDN^.5/SA>
   0.0130883

> <r_qp_glob>
   0.8113780

> <r_qp_QPpolrz>
    38.436

> <r_qp_QPlogPC16>
    12.092

> <r_qp_QPlogPoct>
    21.480

> <r_qp_QPlogPw>
    12.890

> <r_qp_QPlogPo/w>
     3.433

> <r_qp_QPlogS>
    -5.231

> <r_qp_CIQPlogS>
    -4.887

> <r_qp_QPlogHERG>
    -5.804

> <r_qp_QPPCaco>
   828.274

> <r_qp_QPlogBB>
    -0.828

> <r_qp_QPPMDCK>
   403.558

> <r_qp_QPlogKp>
    -2.329

> <r_qp_IP(eV)>
     8.115

> <r_qp_EA(eV)>
     0.530

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.397

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    83.388

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00929655920766294

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,36854071
                    3D
 Structure written by MMmdl.
 54 57  0  0  1  0            999 V2000
   -3.3660   -1.6184   -0.1505 C   0  0  0  0  0  0
   -2.2071   -0.8363   -0.0971 C   0  0  0  0  0  0
   -0.9123   -1.3648   -0.3649 C   0  0  0  0  0  0
   -0.8032   -2.7266   -0.6999 C   0  0  0  0  0  0
   -1.9558   -3.5078   -0.7579 C   0  0  0  0  0  0
   -3.2076   -2.9624   -0.4878 C   0  0  0  0  0  0
    0.0327   -0.2901   -0.1937 C   0  0  0  0  0  0
   -0.7100    0.8688    0.0862 C   0  0  0  0  0  0
   -2.0306    0.4952    0.1995 N   0  0  0  0  0  0
   -0.2929    2.2206    0.3783 C   0  0  0  0  0  0
    0.8722    2.5806   -0.1882 N   0  0  0  0  0  0
   -0.9825    2.9723    1.0707 O   0  0  0  0  0  0
    1.5460    3.8676   -0.0182 C   0  0  0  0  0  0
    2.1264    4.1126    1.4007 C   0  0  0  0  0  0
    2.8767    5.4520    1.5381 C   0  0  0  0  0  0
    3.9313    5.6467    0.4366 C   0  0  0  0  0  0
    3.3099    5.5038   -0.9622 C   0  0  0  0  0  0
    2.5722    4.1619   -1.1386 C   0  0  0  0  0  0
   -4.3435   -1.2084    0.0571 H   0  0  0  0  0  0
    0.1608   -3.1677   -0.9065 H   0  0  0  0  0  0
   -1.8765   -4.5543   -1.0139 H   0  0  0  0  0  0
   -4.0795   -3.5979   -0.5398 H   0  0  0  0  0  0
   -2.7492    1.1611    0.4452 H   0  0  0  0  0  0
    1.3934    1.8713   -0.6830 H   0  0  0  0  0  0
    0.7777    4.6335   -0.1530 H   0  0  0  0  0  0
    1.3349    4.0704    2.1501 H   0  0  0  0  0  0
    2.8255    3.3090    1.6383 H   0  0  0  0  0  0
    2.1581    6.2722    1.4989 H   0  0  0  0  0  0
    3.3497    5.5117    2.5191 H   0  0  0  0  0  0
    4.3978    6.6275    0.5375 H   0  0  0  0  0  0
    4.7301    4.9138    0.5599 H   0  0  0  0  0  0
    2.6111    6.3243   -1.1327 H   0  0  0  0  0  0
    4.0843    5.6034   -1.7236 H   0  0  0  0  0  0
    3.3207    3.3677   -1.1487 H   0  0  0  0  0  0
    2.0819    4.1454   -2.1132 H   0  0  0  0  0  0
    1.9731   -0.3452   -1.6541 C   0  0  0  0  0  0
    1.3910   -0.4964   -0.3251 N   0  0  0  0  0  0
    2.3401   -0.2465    0.7670 C   0  0  0  0  0  0
    1.9547   -0.8633    2.1337 C   0  0  0  0  0  0
    1.8261   -2.3975    2.1633 C   0  0  0  0  0  0
    2.5422   -0.1989    3.3595 C   0  0  0  0  0  0
    1.0657   -0.0556    3.0549 C   0  0  0  0  0  0
    1.4769   -0.9835   -2.3860 H   0  0  0  0  0  0
    3.0100   -0.6838   -1.6472 H   0  0  0  0  0  0
    2.0152    0.6992   -1.9647 H   0  0  0  0  0  0
    3.3308   -0.6094    0.4901 H   0  0  0  0  0  0
    2.4497    0.8312    0.8843 H   0  0  0  0  0  0
    1.6223   -2.7711    3.1676 H   0  0  0  0  0  0
    2.7450   -2.8724    1.8186 H   0  0  0  0  0  0
    1.0131   -2.7384    1.5240 H   0  0  0  0  0  0
    2.8512   -0.8219    4.1994 H   0  0  0  0  0  0
    3.1949    0.6650    3.2285 H   0  0  0  0  0  0
    0.6965    0.9162    2.7301 H   0  0  0  0  0  0
    0.3398   -0.5830    3.6744 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 38 46  1  0  0  0
 38 47  1  0  0  0
 39 42  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
 41 42  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
 42 53  1  0  0  0
 42 54  1  0  0  0
M  END
> <s_m_entry_id>
7718

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34122.4545258519

> <r_psp_Prime_Solv_GB>
-5192.26016613739

> <r_psp_Prime_Coulomb>
-26470.8582521319

> <r_psp_Prime_vdW>
-4053.32448730426

> <r_psp_Prime_Covalent>
4421.46427817418

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2181.11398757113

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.10937689386

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.596108483569

> <r_psp_Prime_Bond_SGB>
49965.0398880339

> <r_psp_Prime_Angle_Covalent>
2224.17809708976

> <r_psp_Prime_Angle_SGB>
-21649.6434535595

> <r_psp_Prime_Torsion_Covalent>
1729.69007260085

> <r_psp_Prime_NB14_LJ>
4239.28928489909

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25551.3096217308

> <r_psp_Prime_NB14_SGB>
-15621.6294612089

> <r_psp_Prime_NBShort_LJ>
-7877.6898935248

> <r_psp_Prime_NBShort_Lipo>
-2181.11398757113

> <r_psp_Prime_NBShort_Elec>
-53038.4206826797

> <r_psp_Prime_NBShort_SGB>
18021.6536764615

> <r_psp_Prime_NBLong_LJ>
-414.923878678558

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.25280881699

> <r_psp_Prime_NBLong_SGB>
-1168.9887041245

> <r_psp_Prime_Self_SGB>
-34738.6921117399

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
642

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oW0NIM10pW0NIMl1DMyhbQ0gzXSlbQ0gyXVtDSDJdMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0068

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0068

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
26.207965

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,36854071-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1146

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-9.07401473498944

> <r_i_glide_ligand_efficiency>
-0.362960589399578

> <r_i_glide_ligand_efficiency_sa>
-1.06130320053783

> <r_i_glide_ligand_efficiency_ln>
-2.150813418471

> <r_i_glide_gscore>
-9.07401473498944

> <r_i_glide_evdw>
-38.5695114135742

> <r_i_glide_ecoul>
-0.448875844478607

> <r_i_glide_energy>
-39.0183872580528

> <r_i_glide_einternal>
4.165931224823

> <r_i_glide_emodel>
-56.1871841839599

> <i_i_glide_confnum>
199

> <i_i_glide_posenum>
170

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
36854071

> <s_rge_R1_s_m_title>
36854071

> <s_rge_R1_s_m_entry_id>
16906

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.492

> <s_rge_R1_s_m_smiles>
[*]N(C)CC1(C)CC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
378

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
492

> <r_rge_R1_r_sd_MW>
99.1741

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
12.03

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.8781

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CNCC1(C)CC1

> <i_rge_R1_i_sd_canvasUID>
436

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CNCC1(C)CC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
7377bf3ed56b05f1ab814e19f0a0f9b8ea13bd9a0f02c4d8c452a1d4

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-43.2895006098479

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.14089737809627

> <r_psp_MMGBSA_dG_Bind_Covalent>
9.19952904663296

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0117718106787379

> <r_psp_MMGBSA_dG_Bind_Lipo>
-28.1540182583058

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
21.49122315566

> <r_psp_MMGBSA_dG_Bind_vdW>
-41.673565364968

> <r_psp_Lig_Strain_Energy>
12.2168278109769

> <r_psp_Lig_Strain_Coulomb>
1.1057043430681

> <r_psp_Lig_Strain_Covalent>
9.19972991474624

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.357650905880539

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.21917084651881

> <r_psp_Lig_Strain_vdW>
3.48821530556195

> <r_psp_Ligand_Energy>
16.0860154917513

> <r_psp_Ligand_Coulomb>
-7.80154081078198

> <r_psp_Ligand_Covalent>
21.8582233061367

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.43533697534236

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-7.19960893045879

> <r_psp_Ligand_vdW>
11.6642789021978

> <r_psp_Complex_Energy>
-34122.4545258519

> <r_psp_Complex_Coulomb>
-26470.8582521319

> <r_psp_Complex_Covalent>
4421.46427817418

> <r_psp_Complex_Hbond>
-550.10937689386

> <r_psp_Complex_Lipo>
-2181.11398757113

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5192.26016613739

> <r_psp_Complex_vdW>
-4053.32448730426

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-55.5063284207718

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.24660172120639

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0117718106785105

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-27.7963673524205

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
22.7103940021807

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-45.1617806705349

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.73158002439392

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.59737003659087

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.260908926183

> <r_i_glide_lipo>
-5.65549547374571

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.40803070131577

> <r_i_glide_erotb>
0.985318387422532

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
248

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   339.480

> <r_qp_dipole>
     3.704

> <r_qp_SASA>
   613.478

> <r_qp_FOSA>
   406.024

> <r_qp_FISA>
    53.617

> <r_qp_PISA>
   153.836

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1140.046

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0120368

> <r_qp_ACxDN^.5/SA>
   0.0080683

> <r_qp_glob>
   0.8602962

> <r_qp_QPpolrz>
    37.729

> <r_qp_QPlogPC16>
    10.759

> <r_qp_QPlogPoct>
    16.922

> <r_qp_QPlogPw>
     7.880

> <r_qp_QPlogPo/w>
     4.068

> <r_qp_QPlogS>
    -3.980

> <r_qp_CIQPlogS>
    -3.872

> <r_qp_QPlogHERG>
    -5.252

> <r_qp_QPPCaco>
   766.207

> <r_qp_QPlogBB>
     0.178

> <r_qp_QPPMDCK>
   410.413

> <r_qp_QPlogKp>
    -3.548

> <r_qp_IP(eV)>
     8.201

> <r_qp_EA(eV)>
     0.405

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.759

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    46.371

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0100623952831343

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,37178023
                    3D
 Structure written by MMmdl.
 51 53  0  0  1  0            999 V2000
    2.5806   -4.9234   -1.6588 C   0  0  0  0  0  0
    2.5710   -3.7648   -0.8744 C   0  0  0  0  0  0
    1.9154   -2.5686   -1.2802 C   0  0  0  0  0  0
    1.2527   -2.5588   -2.5201 C   0  0  0  0  0  0
    1.2615   -3.7096   -3.3065 C   0  0  0  0  0  0
    1.9124   -4.8645   -2.8819 C   0  0  0  0  0  0
    2.1043   -1.5878   -0.2415 C   0  0  0  0  0  0
    2.8745   -2.2044    0.7534 C   0  0  0  0  0  0
    3.1211   -3.5031    0.3569 N   0  0  0  0  0  0
    3.2918   -1.6761    2.0371 C   0  0  0  0  0  0
    4.3014   -2.3476    2.6285 N   0  0  0  0  0  0
    2.7620   -0.6773    2.5261 O   0  0  0  0  0  0
    4.9014   -2.0270    3.9256 C   0  0  0  0  0  0
    3.9794   -2.2596    5.1524 C   0  0  0  0  0  0
    4.6579   -1.9504    6.5017 C   0  0  0  0  0  0
    6.0139   -2.6591    6.6507 C   0  0  0  0  0  0
    6.9488   -2.3277    5.4765 C   0  0  0  0  0  0
    6.3080   -2.6462    4.1112 C   0  0  0  0  0  0
    3.0802   -5.8266   -1.3405 H   0  0  0  0  0  0
    0.7413   -1.6723   -2.8648 H   0  0  0  0  0  0
    0.7547   -3.7061   -4.2604 H   0  0  0  0  0  0
    1.8985   -5.7384   -3.5168 H   0  0  0  0  0  0
    3.6421   -4.1470    0.9340 H   0  0  0  0  0  0
    4.6352   -3.1916    2.1877 H   0  0  0  0  0  0
    5.0856   -0.9496    3.9106 H   0  0  0  0  0  0
    3.0713   -1.6615    5.0680 H   0  0  0  0  0  0
    3.6671   -3.3050    5.1641 H   0  0  0  0  0  0
    4.8023   -0.8727    6.5925 H   0  0  0  0  0  0
    3.9984   -2.2366    7.3217 H   0  0  0  0  0  0
    6.4831   -2.3694    7.5917 H   0  0  0  0  0  0
    5.8599   -3.7378    6.7050 H   0  0  0  0  0  0
    7.2122   -1.2695    5.5125 H   0  0  0  0  0  0
    7.8857   -2.8758    5.5824 H   0  0  0  0  0  0
    6.2300   -3.7313    4.0244 H   0  0  0  0  0  0
    6.9751   -2.3129    3.3148 H   0  0  0  0  0  0
   -2.4756    2.8280    0.7221 C   0  0  0  0  0  0
   -1.9547    1.3844    0.6697 C   0  0  1  0  0  0
   -2.7659    0.6183   -0.0611 F   0  0  0  0  0  0
   -0.4967    1.3089    0.1761 C   0  0  0  0  0  0
    0.0860   -0.1167    0.1973 C   0  0  0  0  0  0
    1.5467   -0.1740   -0.2834 C   0  0  0  0  0  0
   -1.8517    3.4514    1.3636 H   0  0  0  0  0  0
   -3.4919    2.8633    1.1153 H   0  0  0  0  0  0
   -2.4878    3.2801   -0.2703 H   0  0  0  0  0  0
   -2.0039    0.9687    1.6772 H   0  0  0  0  0  0
   -0.4397    1.7050   -0.8391 H   0  0  0  0  0  0
    0.1269    1.9577    0.7933 H   0  0  0  0  0  0
    0.0240   -0.5157    1.2111 H   0  0  0  0  0  0
   -0.5266   -0.7688   -0.4275 H   0  0  0  0  0  0
    2.1519    0.5033    0.3192 H   0  0  0  0  0  0
    1.6116    0.2233   -1.2972 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 45  1  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
M  END
> <s_m_entry_id>
8062

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34117.3614759934

> <r_psp_Prime_Solv_GB>
-5182.95116999836

> <r_psp_Prime_Coulomb>
-26472.7087995125

> <r_psp_Prime_vdW>
-4054.26944312466

> <r_psp_Prime_Covalent>
4415.72808555796

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.79470427595

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.112910652363

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.286021727286

> <r_psp_Prime_Bond_SGB>
49960.8315911975

> <r_psp_Prime_Angle_Covalent>
2224.53443686506

> <r_psp_Prime_Angle_SGB>
-21650.9998884652

> <r_psp_Prime_Torsion_Covalent>
1723.90762696562

> <r_psp_Prime_NB14_LJ>
4240.20509606342

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25568.6064910093

> <r_psp_Prime_NB14_SGB>
-15617.6479094807

> <r_psp_Prime_NBShort_LJ>
-7879.78112380154

> <r_psp_Prime_NBShort_Lipo>
-2176.79470427595

> <r_psp_Prime_NBShort_Elec>
-53058.4311116033

> <r_psp_Prime_NBShort_SGB>
18015.7768897503

> <r_psp_Prime_NBLong_LJ>
-414.693415386541

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.1158210815

> <r_psp_Prime_NBLong_SGB>
-1158.38613090316

> <r_psp_Prime_Self_SGB>
-34732.5257220972

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
986

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NIMl1bQ0gyXVtDQEhdKEYpW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
31.976681

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,37178023-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2389

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.89560706949259

> <r_i_glide_ligand_efficiency>
-0.328983627895524

> <r_i_glide_ligand_efficiency_sa>
-0.94895299093571

> <r_i_glide_ligand_efficiency_ln>
-1.88978107752983

> <r_i_glide_gscore>
-7.89560706949259

> <r_i_glide_evdw>
-39.2338104248047

> <r_i_glide_ecoul>
-0.774270057678223

> <r_i_glide_energy>
-40.0080804824829

> <r_i_glide_einternal>
3.23835062980652

> <r_i_glide_emodel>
-56.3222795312058

> <i_i_glide_confnum>
79

> <i_i_glide_posenum>
194

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
37178023

> <s_rge_R1_s_m_title>
37178023

> <s_rge_R1_s_m_entry_id>
17963

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.992

> <s_rge_R1_s_m_smiles>
[*]CCC[C@@H](F)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
819

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
992

> <r_rge_R1_r_sd_MW>
90.1392

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
0

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
2.2882

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
C[C@H](F)CCC

> <i_rge_R1_i_sd_canvasUID>
933

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
C[C@H](F)CCC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
9d98522e046fbb8f0501fbace0c3d74c7021d32a6b506a661fcba0f5

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-35.9847006365308

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-2.51012060630819

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.71699517872094

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0153055691823738

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.2910175233042

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
31.0054257627244

> <r_psp_MMGBSA_dG_Bind_vdW>
-42.890677879092

> <r_psp_Lig_Strain_Energy>
7.89954663554732

> <r_psp_Lig_Strain_Coulomb>
2.66050012838119

> <r_psp_Lig_Strain_Covalent>
2.71719604683425

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0657090932646822

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.2379381547162

> <r_psp_Lig_Strain_vdW>
3.6940795217834

> <r_psp_Ligand_Energy>
13.874265376895

> <r_psp_Ligand_Coulomb>
-11.282864963191

> <r_psp_Ligand_Covalent>
22.6045645578311

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.97905441516917

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-7.40481539849395

> <r_psp_Ligand_vdW>
11.9364355959181

> <r_psp_Complex_Energy>
-34117.3614759934

> <r_psp_Complex_Coulomb>
-26472.7087995125

> <r_psp_Complex_Covalent>
4415.72808555796

> <r_psp_Complex_Hbond>
-550.112910652363

> <r_psp_Complex_Lipo>
-2176.79470427595

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5182.95116999836

> <r_psp_Complex_vdW>
-4054.26944312466

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-43.884247272028

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.17062073473062

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0153055691821464

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.3567266165637

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
32.2433639174424

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.5847574008799

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.49936252652211

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.24904378978317

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.61279009263841

> <r_i_glide_lipo>
-4.56715497438675

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.28412722006146

> <r_i_glide_erotb>
1.03350615484759

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1958

> <s_rge_R1_s_st_Chirality_1>
2_S_3_4_1_10

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   330.444

> <r_qp_dipole>
     6.234

> <r_qp_SASA>
   676.805

> <r_qp_FOSA>
   421.583

> <r_qp_FISA>
    47.607

> <r_qp_PISA>
   171.845

> <r_qp_WPSA>
    35.770

> <r_qp_volume>
  1168.800

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0332544

> <r_qp_ACxDN^.5/SA>
   0.0052239

> <r_qp_glob>
   0.7928578

> <r_qp_QPpolrz>
    38.410

> <r_qp_QPlogPC16>
    10.867

> <r_qp_QPlogPoct>
    16.803

> <r_qp_QPlogPw>
     6.921

> <r_qp_QPlogPo/w>
     5.343

> <r_qp_QPlogS>
    -6.632

> <r_qp_CIQPlogS>
    -5.292

> <r_qp_QPlogHERG>
    -5.703

> <r_qp_QPPCaco>
  3503.030

> <r_qp_QPlogBB>
    -0.215

> <r_qp_QPPMDCK>
  3011.458

> <r_qp_QPlogKp>
    -1.215

> <r_qp_IP(eV)>
     8.395

> <r_qp_EA(eV)>
     0.413

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.944

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
    35.770

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    48.702

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00469758041731096

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,37178023
                    3D
 Structure written by MMmdl.
 51 53  0  0  1  0            999 V2000
    3.8150   -4.1493   -1.4137 C   0  0  0  0  0  0
    3.0613   -3.3383   -0.5578 C   0  0  0  0  0  0
    2.7358   -1.9883   -0.8683 C   0  0  0  0  0  0
    3.1890   -1.4572   -2.0887 C   0  0  0  0  0  0
    3.9384   -2.2614   -2.9457 C   0  0  0  0  0  0
    4.2435   -3.5778   -2.6117 C   0  0  0  0  0  0
    1.9694   -1.4558    0.2304 C   0  0  0  0  0  0
    1.8218   -2.4976    1.1572 C   0  0  0  0  0  0
    2.4993   -3.5970    0.6687 N   0  0  0  0  0  0
    1.1334   -2.4876    2.4362 C   0  0  0  0  0  0
    1.0292   -3.6882    3.0432 N   0  0  0  0  0  0
    0.6879   -1.4466    2.9207 O   0  0  0  0  0  0
    0.3749   -3.9461    4.3282 C   0  0  0  0  0  0
   -1.1656   -3.7503    4.3355 C   0  0  0  0  0  0
   -1.8238   -4.0779    5.6905 C   0  0  0  0  0  0
   -1.4121   -5.4605    6.2204 C   0  0  0  0  0  0
    0.1172   -5.5886    6.3105 C   0  0  0  0  0  0
    0.8084   -5.2885    4.9659 C   0  0  0  0  0  0
    4.0586   -5.1724   -1.1676 H   0  0  0  0  0  0
    2.9638   -0.4375   -2.3643 H   0  0  0  0  0  0
    4.2894   -1.8568   -3.8839 H   0  0  0  0  0  0
    4.8279   -4.1717   -3.2993 H   0  0  0  0  0  0
    2.5450   -4.4655    1.1813 H   0  0  0  0  0  0
    1.3318   -4.5057    2.5348 H   0  0  0  0  0  0
    0.7599   -3.1893    5.0167 H   0  0  0  0  0  0
   -1.4245   -2.7285    4.0555 H   0  0  0  0  0  0
   -1.6063   -4.4040    3.5811 H   0  0  0  0  0  0
   -1.5461   -3.3147    6.4194 H   0  0  0  0  0  0
   -2.9093   -4.0249    5.5972 H   0  0  0  0  0  0
   -1.8580   -5.6308    7.2010 H   0  0  0  0  0  0
   -1.8080   -6.2376    5.5646 H   0  0  0  0  0  0
    0.4931   -4.9016    7.0702 H   0  0  0  0  0  0
    0.3861   -6.5899    6.6494 H   0  0  0  0  0  0
    0.5641   -6.0998    4.2780 H   0  0  0  0  0  0
    1.8904   -5.3077    5.1057 H   0  0  0  0  0  0
   -2.5383    3.0575   -0.6381 C   0  0  0  0  0  0
   -2.0220    1.6119   -0.6778 C   0  0  2  0  0  0
   -2.8640    0.7956   -0.0423 F   0  0  0  0  0  0
   -0.5852    1.4909   -0.1330 C   0  0  0  0  0  0
   -0.0113    0.0641   -0.2232 C   0  0  0  0  0  0
    1.4347   -0.0335    0.2947 C   0  0  0  0  0  0
   -1.8960    3.7249   -1.2135 H   0  0  0  0  0  0
   -2.5779    3.4344    0.3845 H   0  0  0  0  0  0
   -3.5436    3.1263   -1.0550 H   0  0  0  0  0  0
   -2.0320    1.2750   -1.7154 H   0  0  0  0  0  0
    0.0671    2.1742   -0.6792 H   0  0  0  0  0  0
   -0.5671    1.8172    0.9082 H   0  0  0  0  0  0
   -0.6461   -0.6156    0.3479 H   0  0  0  0  0  0
   -0.0487   -0.2777   -1.2589 H   0  0  0  0  0  0
    1.4819    0.3534    1.3124 H   0  0  0  0  0  0
    2.0725    0.6368   -0.2831 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 45  1  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
M  END
> <s_m_entry_id>
8063

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34123.6621812575

> <r_psp_Prime_Solv_GB>
-5187.83199059185

> <r_psp_Prime_Coulomb>
-26474.0107231869

> <r_psp_Prime_vdW>
-4053.9217836819

> <r_psp_Prime_Covalent>
4415.10412229041

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.63763441294

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.111637686696

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.641604918802

> <r_psp_Prime_Bond_SGB>
49968.809782009

> <r_psp_Prime_Angle_Covalent>
2222.3355011128

> <r_psp_Prime_Angle_SGB>
-21653.5550649458

> <r_psp_Prime_Torsion_Covalent>
1726.12701625881

> <r_psp_Prime_NB14_LJ>
4239.92171602731

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25569.96353008

> <r_psp_Prime_NB14_SGB>
-15623.8634435639

> <r_psp_Prime_NBShort_LJ>
-7879.13386787595

> <r_psp_Prime_NBShort_Lipo>
-2176.63763441294

> <r_psp_Prime_NBShort_Elec>
-53063.6454592801

> <r_psp_Prime_NBShort_SGB>
18022.5617499005

> <r_psp_Prime_NBLong_LJ>
-414.709631833256

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.67120601317

> <r_psp_Prime_NBLong_SGB>
-1163.28044411032

> <r_psp_Prime_Self_SGB>
-34738.5045698813

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
987

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NIMl1bQ0gyXVtDQEBIXShGKVtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
32.983288

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,37178023-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2390

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-8.13622524608606

> <r_i_glide_ligand_efficiency>
-0.339009385253586

> <r_i_glide_ligand_efficiency_sa>
-0.977872279388416

> <r_i_glide_ligand_efficiency_ln>
-1.94737204843732

> <r_i_glide_gscore>
-8.13622524608606

> <r_i_glide_evdw>
-38.6901512145996

> <r_i_glide_ecoul>
-1.33775103092194

> <r_i_glide_energy>
-40.0279022455215

> <r_i_glide_einternal>
5.50150108337402

> <r_i_glide_emodel>
-55.548254985944

> <i_i_glide_confnum>
79

> <i_i_glide_posenum>
227

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
37178023

> <s_rge_R1_s_m_title>
37178023

> <s_rge_R1_s_m_entry_id>
17963

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.992

> <s_rge_R1_s_m_smiles>
[*]CCC[C@@H](F)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
819

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
992

> <r_rge_R1_r_sd_MW>
90.1392

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
0

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
2.2882

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
C[C@H](F)CCC

> <i_rge_R1_i_sd_canvasUID>
933

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
C[C@H](F)CCC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
e2025b55992136ba2124bc70c6017410732f84c4e718fa09f617c053

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-42.3037339459333

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.92097753119015

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.4147869251492

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0140326035150338

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.1557009871922

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
25.878115269209

> <r_psp_MMGBSA_dG_Bind_vdW>
-42.5059250182976

> <r_psp_Lig_Strain_Energy>
5.65817183969459

> <r_psp_Lig_Strain_Coulomb>
0.657820980665896

> <r_psp_Lig_Strain_Covalent>
2.41498779326104

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0186494856778869

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.0524096593034784

> <r_psp_Lig_Strain_vdW>
2.65642221074904

> <r_psp_Ligand_Energy>
13.892593422267

> <r_psp_Ligand_Coulomb>
-11.1739317127319

> <r_psp_Ligand_Covalent>
22.2828095438506

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.95730108826729

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-7.15832549847302

> <r_psp_Ligand_vdW>
11.8993421778886

> <r_psp_Complex_Energy>
-34123.6621812575

> <r_psp_Complex_Coulomb>
-26474.0107231869

> <r_psp_Complex_Covalent>
4415.10412229041

> <r_psp_Complex_Hbond>
-550.111637686696

> <r_psp_Complex_Lipo>
-2176.63763441294

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.83199059185

> <r_psp_Complex_vdW>
-4053.9217836819

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-47.9619057855816

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.578798511895

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0140326035148064

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.1370515015092

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
25.9305249285135

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-45.1623472290512

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.76265558108056

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.64398337162083

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.1252247251229

> <r_i_glide_lipo>
-4.79788193900208

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.23667924656331

> <r_i_glide_erotb>
1.03350615484759

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1690

> <s_rge_R1_s_st_Chirality_1>
2_S_3_4_1_10

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   330.444

> <r_qp_dipole>
     5.360

> <r_qp_SASA>
   676.556

> <r_qp_FOSA>
   417.403

> <r_qp_FISA>
    47.390

> <r_qp_PISA>
   176.081

> <r_qp_WPSA>
    35.682

> <r_qp_volume>
  1169.946

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0245567

> <r_qp_ACxDN^.5/SA>
   0.0052258

> <r_qp_glob>
   0.7936671

> <r_qp_QPpolrz>
    38.496

> <r_qp_QPlogPC16>
    10.905

> <r_qp_QPlogPoct>
    16.723

> <r_qp_QPlogPw>
     6.948

> <r_qp_QPlogPo/w>
     5.357

> <r_qp_QPlogS>
    -6.627

> <r_qp_CIQPlogS>
    -5.292

> <r_qp_QPlogHERG>
    -5.710

> <r_qp_QPPCaco>
  3519.645

> <r_qp_QPlogBB>
    -0.212

> <r_qp_QPPMDCK>
  3023.540

> <r_qp_QPlogKp>
    -1.197

> <r_qp_IP(eV)>
     8.404

> <r_qp_EA(eV)>
     0.431

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.948

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
    35.682

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    48.052

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00496241256699001

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,37178025
                    3D
 Structure written by MMmdl.
 48 50  0  0  1  0            999 V2000
   -3.2393    1.6615    0.1164 C   0  0  0  0  0  0
   -2.2041    0.7218    0.0585 C   0  0  0  0  0  0
   -0.8315    1.0942    0.0114 C   0  0  0  0  0  0
   -0.5109    2.4631    0.0224 C   0  0  0  0  0  0
   -1.5385    3.4030    0.0814 C   0  0  0  0  0  0
   -2.8721    3.0071    0.1277 C   0  0  0  0  0  0
   -0.0482   -0.1143   -0.0427 C   0  0  0  0  0  0
   -0.9572   -1.1797   -0.0160 C   0  0  0  0  0  0
   -2.2313   -0.6514    0.0272 N   0  0  0  0  0  0
   -0.6944   -2.6011   -0.1174 C   0  0  0  0  0  0
   -1.6955   -3.3955    0.3141 N   0  0  0  0  0  0
    0.3747   -3.0297   -0.5538 O   0  0  0  0  0  0
   -1.6936   -4.8598    0.3076 C   0  0  0  0  0  0
   -2.7227   -5.4674    1.2914 C   0  0  0  0  0  0
   -2.7538   -7.0082    1.2833 C   0  0  0  0  0  0
   -2.9064   -7.5793   -0.1355 C   0  0  0  0  0  0
   -1.8055   -7.0508   -1.0690 C   0  0  0  0  0  0
   -1.7529   -5.5104   -1.1008 C   0  0  0  0  0  0
   -4.2782    1.3681    0.1509 H   0  0  0  0  0  0
    0.5183    2.7887   -0.0140 H   0  0  0  0  0  0
   -1.2965    4.4557    0.0908 H   0  0  0  0  0  0
   -3.6428    3.7629    0.1727 H   0  0  0  0  0  0
   -3.0522   -1.2390    0.0287 H   0  0  0  0  0  0
   -2.5580   -2.9601    0.6046 H   0  0  0  0  0  0
   -0.7257   -5.1619    0.7164 H   0  0  0  0  0  0
   -2.5272   -5.1166    2.3058 H   0  0  0  0  0  0
   -3.7191   -5.1136    1.0211 H   0  0  0  0  0  0
   -1.8342   -7.3900    1.7294 H   0  0  0  0  0  0
   -3.5674   -7.3650    1.9160 H   0  0  0  0  0  0
   -2.8748   -8.6690   -0.1031 H   0  0  0  0  0  0
   -3.8861   -7.3133   -0.5354 H   0  0  0  0  0  0
   -0.8392   -7.4372   -0.7411 H   0  0  0  0  0  0
   -1.9578   -7.4370   -2.0776 H   0  0  0  0  0  0
   -2.6473   -5.1549   -1.6148 H   0  0  0  0  0  0
   -0.8987   -5.1981   -1.7030 H   0  0  0  0  0  0
    4.0091    0.3622   -3.0766 C   0  0  0  0  0  0
    3.5256    0.0738   -1.6483 C   0  0  2  0  0  0
    4.0711   -1.0516   -1.1847 F   0  0  0  0  0  0
    1.9881    0.0507   -1.5478 C   0  0  0  0  0  0
    1.4701   -0.1505   -0.1113 C   0  0  0  0  0  0
    3.6131    1.3089   -3.4458 H   0  0  0  0  0  0
    3.6941   -0.4217   -3.7663 H   0  0  0  0  0  0
    5.0971    0.4220   -3.1169 H   0  0  0  0  0  0
    3.9052    0.8618   -0.9962 H   0  0  0  0  0  0
    1.5894    0.9854   -1.9457 H   0  0  0  0  0  0
    1.5977   -0.7458   -2.1837 H   0  0  0  0  0  0
    1.8885    0.6202    0.5375 H   0  0  0  0  0  0
    1.8587   -1.0885    0.2858 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 41  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 44  1  0  0  0
 39 40  1  0  0  0
 39 45  1  0  0  0
 39 46  1  0  0  0
 40 47  1  0  0  0
 40 48  1  0  0  0
M  END
> <s_m_entry_id>
8010

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34104.6351903416

> <r_psp_Prime_Solv_GB>
-5197.17347145638

> <r_psp_Prime_Coulomb>
-26473.9707742341

> <r_psp_Prime_vdW>
-4033.49413474392

> <r_psp_Prime_Covalent>
4425.84245843256

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.17731085113

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.098181711373

> <r_psp_Prime_Packing>
-57.1558842169489

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.132758655169

> <r_psp_Prime_Bond_SGB>
49972.535142031

> <r_psp_Prime_Angle_Covalent>
2227.62945393746

> <r_psp_Prime_Angle_SGB>
-21655.9058592566

> <r_psp_Prime_Torsion_Covalent>
1731.08024583993

> <r_psp_Prime_NB14_LJ>
4238.49418237296

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25560.6545304824

> <r_psp_Prime_NB14_SGB>
-15625.6858425906

> <r_psp_Prime_NBShort_LJ>
-7856.90879569682

> <r_psp_Prime_NBShort_Lipo>
-2178.17731085113

> <r_psp_Prime_NBShort_Elec>
-53051.1596820604

> <r_psp_Prime_NBShort_SGB>
18022.7014293696

> <r_psp_Prime_NBLong_LJ>
-415.079521420058

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.53437734384

> <r_psp_Prime_NBLong_SGB>
-1170.09062119826

> <r_psp_Prime_Self_SGB>
-34740.7277198115

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
934

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NIMl1bQ0BASF0oRilbQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF0zW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTM=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
31.337168

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,37178025-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2480

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-7.09072176070613

> <r_i_glide_ligand_efficiency>
-0.308292250465484

> <r_i_glide_ligand_efficiency_sa>
-0.876742150326578

> <r_i_glide_ligand_efficiency_ln>
-1.71460081684893

> <r_i_glide_gscore>
-7.09072176070613

> <r_i_glide_evdw>
-32.8196487426758

> <r_i_glide_ecoul>
0.71245551109314

> <r_i_glide_energy>
-32.1071932315826

> <r_i_glide_einternal>
6.08257484436035

> <r_i_glide_emodel>
-35.8286308639712

> <i_i_glide_confnum>
32

> <i_i_glide_posenum>
230

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
37178025

> <s_rge_R1_s_m_title>
37178025

> <s_rge_R1_s_m_entry_id>
18052

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.1034

> <s_rge_R1_s_m_smiles>
[*]CC[C@@H](F)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
858

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
1034

> <r_rge_R1_r_sd_MW>
76.1127

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
5

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
0

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.832

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
C[C@H](F)CC

> <i_rge_R1_i_sd_canvasUID>
975

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
C[C@H](F)CC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
8f688de5a693863e5bf74a1884a61dc41644efa9bac2c65ee4592756

> <i_psp_number_heavy_atoms>
23

> <r_psp_MMGBSA_dG_Bind>
-15.59235002067

> <r_psp_MMGBSA_dG_Bind_Coulomb>
2.98410190822324

> <r_psp_MMGBSA_dG_Bind_Covalent>
13.3251627919235

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.000576628191652162

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.7010075516268

> <r_psp_MMGBSA_dG_Bind_Packing>
-1.31124178973997

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
14.5089224514577

> <r_psp_MMGBSA_dG_Bind_vdW>
-20.3977112026419

> <r_psp_Lig_Strain_Energy>
19.2550841649988

> <r_psp_Lig_Strain_Coulomb>
2.35847530524632

> <r_psp_Lig_Strain_Covalent>
13.325363660036

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.75183948525474

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.815610758097947

> <r_psp_Lig_Strain_vdW>
3.63501647255962

> <r_psp_Ligand_Energy>
6.20820041283075

> <r_psp_Ligand_Coulomb>
-18.0390621993479

> <r_psp_Ligand_Covalent>
22.1107698192304

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.95167096201999

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-5.13061354524721

> <r_psp_Ligand_vdW>
10.2187773002155

> <r_psp_Complex_Energy>
-34104.6351903416

> <r_psp_Complex_Coulomb>
-26473.9707742341

> <r_psp_Complex_Covalent>
4425.84245843256

> <r_psp_Complex_Hbond>
-550.098181711373

> <r_psp_Complex_Lipo>
-2178.17731085113

> <r_psp_Complex_Packing>
-57.1558842169489

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5197.17347145638

> <r_psp_Complex_vdW>
-4033.49413474392

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-34.8474341856199

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
0.6256266029377

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.000576628191424788

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.4528470368768

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-1.31124178974002

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
15.3245332095576

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-24.0327276752059

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-0.67792826176826

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.01689239265239

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-3.77037161861119

> <r_i_glide_lipo>
-4.00959494614163

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.47421418518497

> <r_i_glide_erotb>
0.929731367943837

> <r_i_glide_esite>
-0.00252988685354442

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2389

> <s_rge_R1_s_st_Chirality_1>
2_S_3_4_1_9

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   316.418

> <r_qp_dipole>
     6.694

> <r_qp_SASA>
   638.863

> <r_qp_FOSA>
   387.900

> <r_qp_FISA>
    45.753

> <r_qp_PISA>
   171.450

> <r_qp_WPSA>
    33.761

> <r_qp_volume>
  1104.731

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0405572

> <r_qp_ACxDN^.5/SA>
   0.0055341

> <r_qp_glob>
   0.8089623

> <r_qp_QPpolrz>
    36.484

> <r_qp_QPlogPC16>
    10.223

> <r_qp_QPlogPoct>
    16.293

> <r_qp_QPlogPw>
     7.035

> <r_qp_QPlogPo/w>
     4.943

> <r_qp_QPlogS>
    -6.098

> <r_qp_CIQPlogS>
    -5.005

> <r_qp_QPlogHERG>
    -5.441

> <r_qp_QPPCaco>
  3647.767

> <r_qp_QPlogBB>
    -0.121

> <r_qp_QPPMDCK>
  3067.442

> <r_qp_QPlogKp>
    -1.279

> <r_qp_IP(eV)>
     8.439

> <r_qp_EA(eV)>
     0.443

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.814

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
    33.761

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    48.704

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.013296762421716

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,37178025
                    3D
 Structure written by MMmdl.
 48 50  0  0  1  0            999 V2000
   -3.3270    1.6609    0.0152 C   0  0  0  0  0  0
   -2.2608    0.7547   -0.0045 C   0  0  0  0  0  0
   -0.9002    1.1704   -0.0030 C   0  0  0  0  0  0
   -0.6241    2.5490    0.0219 C   0  0  0  0  0  0
   -1.6826    3.4557    0.0417 C   0  0  0  0  0  0
   -3.0039    3.0175    0.0379 C   0  0  0  0  0  0
   -0.0776   -0.0130   -0.0317 C   0  0  0  0  0  0
   -0.9525   -1.1092   -0.0367 C   0  0  0  0  0  0
   -2.2432   -0.6186   -0.0263 N   0  0  0  0  0  0
   -0.6367   -2.5274   -0.0499 C   0  0  0  0  0  0
   -1.7013   -3.3565   -0.0240 N   0  0  0  0  0  0
    0.5274   -2.9291   -0.0691 O   0  0  0  0  0  0
   -1.6460   -4.8197   -0.0570 C   0  0  0  0  0  0
   -2.9188   -5.4877    0.5171 C   0  0  0  0  0  0
   -2.8855   -7.0283    0.4666 C   0  0  0  0  0  0
   -2.5387   -7.5587   -0.9339 C   0  0  0  0  0  0
   -1.2160   -6.9637   -1.4433 C   0  0  0  0  0  0
   -1.2191   -5.4225   -1.4218 C   0  0  0  0  0  0
   -4.3566    1.3344    0.0133 H   0  0  0  0  0  0
    0.3947    2.9077    0.0245 H   0  0  0  0  0  0
   -1.4749    4.5159    0.0594 H   0  0  0  0  0  0
   -3.7997    3.7480    0.0530 H   0  0  0  0  0  0
   -3.0462   -1.2303   -0.0298 H   0  0  0  0  0  0
   -2.6242   -2.9517   -0.0724 H   0  0  0  0  0  0
   -0.8573   -5.1105    0.6420 H   0  0  0  0  0  0
   -3.0815   -5.1650    1.5467 H   0  0  0  0  0  0
   -3.7832   -5.1539   -0.0592 H   0  0  0  0  0  0
   -2.1500   -7.3968    1.1834 H   0  0  0  0  0  0
   -3.8474   -7.4301    0.7877 H   0  0  0  0  0  0
   -2.4720   -8.6472   -0.9126 H   0  0  0  0  0  0
   -3.3439   -7.3155   -1.6290 H   0  0  0  0  0  0
   -0.3946   -7.3300   -0.8257 H   0  0  0  0  0  0
   -1.0148   -7.3188   -2.4546 H   0  0  0  0  0  0
   -1.9126   -5.0769   -2.1903 H   0  0  0  0  0  0
   -0.2296   -5.0614   -1.7061 H   0  0  0  0  0  0
    4.1064    0.0273    2.8661 C   0  0  0  0  0  0
    3.5632   -0.0095    1.4303 C   0  0  1  0  0  0
    4.0979   -1.0262    0.7522 F   0  0  0  0  0  0
    2.0229   -0.0406    1.3907 C   0  0  0  0  0  0
    1.4431    0.0023   -0.0360 C   0  0  0  0  0  0
    3.7196    0.8861    3.4157 H   0  0  0  0  0  0
    5.1946    0.0960    2.8706 H   0  0  0  0  0  0
    3.8287   -0.8721    3.4169 H   0  0  0  0  0  0
    3.9070    0.8876    0.9133 H   0  0  0  0  0  0
    1.6705   -0.9430    1.8934 H   0  0  0  0  0  0
    1.6310    0.8024    1.9624 H   0  0  0  0  0  0
    1.8400   -0.8307   -0.6155 H   0  0  0  0  0  0
    1.8086    0.8924   -0.5498 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 41  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 44  1  0  0  0
 39 40  1  0  0  0
 39 45  1  0  0  0
 39 46  1  0  0  0
 40 47  1  0  0  0
 40 48  1  0  0  0
M  END
> <s_m_entry_id>
8016

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34115.1763755465

> <r_psp_Prime_Solv_GB>
-5195.66666354462

> <r_psp_Prime_Coulomb>
-26469.1556261715

> <r_psp_Prime_vdW>
-4049.17870297969

> <r_psp_Prime_Covalent>
4424.93279648005

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.28275397033

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.098020853463

> <r_psp_Prime_Packing>
-57.3195129466059

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.051244540386

> <r_psp_Prime_Bond_SGB>
49970.3792383639

> <r_psp_Prime_Angle_Covalent>
2225.21868283874

> <r_psp_Prime_Angle_SGB>
-21655.5947253983

> <r_psp_Prime_Torsion_Covalent>
1732.66286910093

> <r_psp_Prime_NB14_LJ>
4237.22685182561

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25562.0058490192

> <r_psp_Prime_NB14_SGB>
-15623.1037258878

> <r_psp_Prime_NBShort_LJ>
-7871.37236264644

> <r_psp_Prime_NBShort_Lipo>
-2178.28275397033

> <r_psp_Prime_NBShort_Elec>
-53046.9621699696

> <r_psp_Prime_NBShort_SGB>
18020.7311975999

> <r_psp_Prime_NBLong_LJ>
-415.033192158862

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1015.80069477893

> <r_psp_Prime_NBLong_SGB>
-1169.02829207047

> <r_psp_Prime_Self_SGB>
-34739.0503561518

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
940

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NIMl1bQ0BIXShGKVtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
31.903278

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,37178025-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2479

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-7.59629593082477

> <r_i_glide_ligand_efficiency>
-0.330273736122816

> <r_i_glide_ligand_efficiency_sa>
-0.93925457149021

> <r_i_glide_ligand_efficiency_ln>
-1.83685323547673

> <r_i_glide_gscore>
-7.59629593082477

> <r_i_glide_evdw>
-35.2460746765137

> <r_i_glide_ecoul>
1.19800531864166

> <r_i_glide_energy>
-34.048069357872

> <r_i_glide_einternal>
12.8141031265259

> <r_i_glide_emodel>
-37.3907116633668

> <i_i_glide_confnum>
81

> <i_i_glide_posenum>
347

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
37178025

> <s_rge_R1_s_m_title>
37178025

> <s_rge_R1_s_m_entry_id>
18052

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.1034

> <s_rge_R1_s_m_smiles>
[*]CC[C@@H](F)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
858

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
1034

> <r_rge_R1_r_sd_MW>
76.1127

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
5

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
0

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.832

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
C[C@H](F)CC

> <i_rge_R1_i_sd_canvasUID>
975

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
C[C@H](F)CC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
a8721ee37f7816a1b7401719d0450900b3cef9f3140084c4bb7725a4

> <i_psp_number_heavy_atoms>
23

> <r_psp_MMGBSA_dG_Bind>
-29.2155694334288

> <r_psp_MMGBSA_dG_Bind_Coulomb>
3.8068815483457

> <r_psp_MMGBSA_dG_Bind_Covalent>
12.8232292734438

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.000415770281847472

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.1365184281267

> <r_psp_MMGBSA_dG_Bind_Packing>
-1.47487051939702

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
16.8213658433815

> <r_psp_MMGBSA_dG_Bind_vdW>
-36.0552413806959

> <r_psp_Lig_Strain_Energy>
16.7729043525284

> <r_psp_Lig_Strain_Coulomb>
2.24349737703151

> <r_psp_Lig_Strain_Covalent>
12.8234301415572

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.53514309305682

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.25058814653779

> <r_psp_Lig_Strain_vdW>
2.42142188742057

> <r_psp_Ligand_Energy>
9.29023462071095

> <r_psp_Ligand_Coulomb>
-14.0466937768416

> <r_psp_Ligand_Covalent>
21.7030413851944

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.62160320471872

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-5.93624902541553

> <r_psp_Ligand_vdW>
10.1917392424924

> <r_psp_Complex_Energy>
-34115.1763755465

> <r_psp_Complex_Coulomb>
-26469.1556261715

> <r_psp_Complex_Covalent>
4424.93279648005

> <r_psp_Complex_Hbond>
-550.098020853463

> <r_psp_Complex_Lipo>
-2178.28275397033

> <r_psp_Complex_Packing>
-57.3195129466059

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5195.66666354462

> <r_psp_Complex_vdW>
-4049.17870297969

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-45.9884737859029

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
1.56338417127336

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.000415770281620098

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.6716615211785

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-1.47487051939707

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
18.071953989921

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-38.4766632681208

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.27024214927951

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.90536322391927

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-7.06458960114026

> <r_i_glide_lipo>
-4.49354802767535

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.44678997265184

> <r_i_glide_erotb>
0.929731367943837

> <r_i_glide_esite>
-0.0030863624119744

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2209

> <s_rge_R1_s_st_Chirality_1>
2_S_3_4_1_9

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   316.418

> <r_qp_dipole>
     6.823

> <r_qp_SASA>
   641.778

> <r_qp_FOSA>
   388.865

> <r_qp_FISA>
    44.485

> <r_qp_PISA>
   175.162

> <r_qp_WPSA>
    33.265

> <r_qp_volume>
  1106.665

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0420642

> <r_qp_ACxDN^.5/SA>
   0.0055090

> <r_qp_glob>
   0.8062282

> <r_qp_QPpolrz>
    36.597

> <r_qp_QPlogPC16>
    10.263

> <r_qp_QPlogPoct>
    16.340

> <r_qp_QPlogPw>
     7.058

> <r_qp_QPlogPo/w>
     4.966

> <r_qp_QPlogS>
    -6.148

> <r_qp_CIQPlogS>
    -5.005

> <r_qp_QPlogHERG>
    -5.503

> <r_qp_QPPCaco>
  3750.172

> <r_qp_QPlogBB>
    -0.112

> <r_qp_QPPMDCK>
  3140.933

> <r_qp_QPlogKp>
    -1.242

> <r_qp_IP(eV)>
     8.439

> <r_qp_EA(eV)>
     0.464

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.819

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
    33.265

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    48.177

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.0128716818079675

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,37178025
                    3D
 Structure written by MMmdl.
 48 50  0  0  1  0            999 V2000
   -3.3119    1.6482   -0.2869 C   0  0  0  0  0  0
   -2.2710    0.7172   -0.1967 C   0  0  0  0  0  0
   -0.9038    1.1001   -0.1113 C   0  0  0  0  0  0
   -0.5935    2.4714   -0.1228 C   0  0  0  0  0  0
   -1.6261    3.4030   -0.2150 C   0  0  0  0  0  0
   -2.9551    2.9966   -0.2940 C   0  0  0  0  0  0
   -0.1130   -0.1019   -0.0227 C   0  0  0  0  0  0
   -1.0117   -1.1774   -0.0880 C   0  0  0  0  0  0
   -2.2876   -0.6557   -0.1701 N   0  0  0  0  0  0
   -0.7380   -2.6036   -0.0442 C   0  0  0  0  0  0
   -1.7985   -3.4002   -0.2933 N   0  0  0  0  0  0
    0.3907   -3.0393    0.1854 O   0  0  0  0  0  0
   -1.7885   -4.8645   -0.3006 C   0  0  0  0  0  0
   -1.5848   -5.5256    1.0893 C   0  0  0  0  0  0
   -1.6326   -7.0660    1.0550 C   0  0  0  0  0  0
   -2.8825   -7.5965    0.3342 C   0  0  0  0  0  0
   -2.9973   -7.0132   -1.0832 C   0  0  0  0  0  0
   -2.9782   -5.4720   -1.0829 C   0  0  0  0  0  0
   -4.3470    1.3462   -0.3496 H   0  0  0  0  0  0
    0.4316    2.8056   -0.0606 H   0  0  0  0  0  0
   -1.3921    4.4575   -0.2240 H   0  0  0  0  0  0
   -3.7301    3.7459   -0.3633 H   0  0  0  0  0  0
   -3.1036   -1.2483   -0.2119 H   0  0  0  0  0  0
   -2.7036   -2.9684   -0.4056 H   0  0  0  0  0  0
   -0.9116   -5.1571   -0.8841 H   0  0  0  0  0  0
   -0.6366   -5.2110    1.5272 H   0  0  0  0  0  0
   -2.3721   -5.1803    1.7615 H   0  0  0  0  0  0
   -0.7395   -7.4425    0.5534 H   0  0  0  0  0  0
   -1.5959   -7.4598    2.0717 H   0  0  0  0  0  0
   -2.8500   -8.6857    0.2860 H   0  0  0  0  0  0
   -3.7743   -7.3422    0.9094 H   0  0  0  0  0  0
   -2.1728   -7.3839   -1.6944 H   0  0  0  0  0  0
   -3.9110   -7.3720   -1.5586 H   0  0  0  0  0  0
   -3.9099   -5.1278   -0.6308 H   0  0  0  0  0  0
   -2.9752   -5.1124   -2.1132 H   0  0  0  0  0  0
    1.4050   -0.1171    0.0920 C   0  0  0  0  0  0
    2.0998   -0.0296   -1.2820 C   0  0  2  0  0  0
    1.8495   -1.1162   -2.0157 F   0  0  0  0  0  0
    3.6173    0.2061   -1.1470 C   0  0  0  0  0  0
    4.3385    0.3485   -2.4958 C   0  0  0  0  0  0
    1.7227    0.7230    0.7110 H   0  0  0  0  0  0
    1.7652   -0.9967    0.6241 H   0  0  0  0  0  0
    1.6717    0.8024   -1.8439 H   0  0  0  0  0  0
    3.7966    1.1054   -0.5559 H   0  0  0  0  0  0
    4.0662   -0.6190   -0.5918 H   0  0  0  0  0  0
    5.4022    0.5388   -2.3496 H   0  0  0  0  0  0
    3.9314    1.1764   -3.0773 H   0  0  0  0  0  0
    4.2457   -0.5589   -3.0937 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 41  1  0  0  0
 36 42  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 43  1  0  0  0
 39 40  1  0  0  0
 39 44  1  0  0  0
 39 45  1  0  0  0
 40 46  1  0  0  0
 40 47  1  0  0  0
 40 48  1  0  0  0
M  END
> <s_m_entry_id>
7999

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34109.0768014551

> <r_psp_Prime_Solv_GB>
-5198.90903768423

> <r_psp_Prime_Coulomb>
-26462.0268482326

> <r_psp_Prime_vdW>
-4042.40296185997

> <r_psp_Prime_Covalent>
4420.11105074743

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.86262369537

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.403798673914

> <r_psp_Prime_Packing>
-57.1746904961828

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.368980083969

> <r_psp_Prime_Bond_SGB>
49962.1138786238

> <r_psp_Prime_Angle_Covalent>
2229.17012283727

> <r_psp_Prime_Angle_SGB>
-21648.2485257746

> <r_psp_Prime_Torsion_Covalent>
1723.57194782619

> <r_psp_Prime_NB14_LJ>
4236.83382637878

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25589.9530300572

> <r_psp_Prime_NB14_SGB>
-15628.210507605

> <r_psp_Prime_NBShort_LJ>
-7863.91557391316

> <r_psp_Prime_NBShort_Lipo>
-2177.86262369537

> <r_psp_Prime_NBShort_Elec>
-53069.1219167588

> <r_psp_Prime_NBShort_SGB>
18019.5157751219

> <r_psp_Prime_NBLong_LJ>
-415.32121432559

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.14203846911

> <r_psp_Prime_NBLong_SGB>
-1170.8867945006

> <r_psp_Prime_Self_SGB>
-34733.1928635498

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
923

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NASF0oRilbQ0gyXVtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
30.40214

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,37178025-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2477

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-7.29589808985434

> <r_i_glide_ligand_efficiency>
-0.31721296042845

> <r_i_glide_ligand_efficiency_sa>
-0.902111462800574

> <r_i_glide_ligand_efficiency_ln>
-1.76421431367306

> <r_i_glide_gscore>
-7.29589808985434

> <r_i_glide_evdw>
-33.4172592163086

> <r_i_glide_ecoul>
0.570207297801971

> <r_i_glide_energy>
-32.8470519185066

> <r_i_glide_einternal>
8.70267391204834

> <r_i_glide_emodel>
-39.9797786534076

> <i_i_glide_confnum>
2

> <i_i_glide_posenum>
376

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
37178025

> <s_rge_R1_s_m_title>
37178025

> <s_rge_R1_s_m_entry_id>
18051

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.1034

> <s_rge_R1_s_m_smiles>
[*]C[C@H](F)CC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
858

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
1034

> <r_rge_R1_r_sd_MW>
76.1127

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
5

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
0

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.832

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
C[C@H](F)CC

> <i_rge_R1_i_sd_canvasUID>
975

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
C[C@H](F)CC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
8dfa1aff45a54dd02016e28081a28d9053b5c523408c3bc9880e4cf7

> <i_psp_number_heavy_atoms>
23

> <r_psp_MMGBSA_dG_Bind>
-31.4559915319041

> <r_psp_MMGBSA_dG_Bind_Coulomb>
3.62324264091876

> <r_psp_MMGBSA_dG_Bind_Covalent>
8.54385871124668

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.306193590732846

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.6551012122518

> <r_psp_MMGBSA_dG_Bind_Packing>
-1.33004806897389

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
12.1039027208053

> <r_psp_MMGBSA_dG_Bind_vdW>
-29.435652732825

> <r_psp_Lig_Strain_Energy>
13.8427047762427

> <r_psp_Lig_Strain_Coulomb>
1.88298697238459

> <r_psp_Lig_Strain_Covalent>
8.54405957936026

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.396286746609322

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.249142057807944

> <r_psp_Lig_Strain_vdW>
3.26851353569643

> <r_psp_Ligand_Energy>
17.6302308105704

> <r_psp_Ligand_Coulomb>
-6.73427693047187

> <r_psp_Ligand_Covalent>
21.1606662147749

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.68289014564153

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-4.46116004244071

> <r_psp_Ligand_vdW>
10.3478917143496

> <r_psp_Complex_Energy>
-34109.0768014551

> <r_psp_Complex_Coulomb>
-26462.0268482326

> <r_psp_Complex_Covalent>
4420.11105074743

> <r_psp_Complex_Hbond>
-550.403798673914

> <r_psp_Complex_Lipo>
-2177.86262369537

> <r_psp_Complex_Packing>
-57.1746904961828

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5198.90903768423

> <r_psp_Complex_vdW>
-4042.40296185997

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-45.2986963080912

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
1.74025566849377

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.306193590732619

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.0513879588561

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-1.33004806897394

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
12.3530447786152

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-32.7041662685256

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.36765180573496

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.05147770860244

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-7.60634397957602

> <r_i_glide_lipo>
-4.00128335844946

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.57734745960147

> <r_i_glide_erotb>
0.929731367943837

> <r_i_glide_esite>
-0.0616667736021159

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2339

> <s_rge_R1_s_st_Chirality_1>
2_S_3_4_1_9

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   316.418

> <r_qp_dipole>
     5.630

> <r_qp_SASA>
   637.183

> <r_qp_FOSA>
   398.267

> <r_qp_FISA>
    45.144

> <r_qp_PISA>
   172.278

> <r_qp_WPSA>
    21.493

> <r_qp_volume>
  1103.003

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0287339

> <r_qp_ACxDN^.5/SA>
   0.0055487

> <r_qp_glob>
   0.8102492

> <r_qp_QPpolrz>
    36.423

> <r_qp_QPlogPC16>
    10.287

> <r_qp_QPlogPoct>
    16.051

> <r_qp_QPlogPw>
     7.028

> <r_qp_QPlogPo/w>
     4.891

> <r_qp_QPlogS>
    -6.014

> <r_qp_CIQPlogS>
    -5.005

> <r_qp_QPlogHERG>
    -5.424

> <r_qp_QPPCaco>
  3696.539

> <r_qp_QPlogBB>
    -0.144

> <r_qp_QPPMDCK>
  2665.679

> <r_qp_QPlogKp>
    -1.265

> <r_qp_IP(eV)>
     8.445

> <r_qp_EA(eV)>
     0.456

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.810

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
    21.493

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    48.008

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.016662135693739

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,37196068
                    3D
 Structure written by MMmdl.
 52 54  0  0  1  0            999 V2000
    3.2990   -4.8347   -1.6305 C   0  0  0  0  0  0
    2.8669   -3.8336   -0.7536 C   0  0  0  0  0  0
    2.3969   -2.5684   -1.2051 C   0  0  0  0  0  0
    2.3670   -2.3228   -2.5890 C   0  0  0  0  0  0
    2.7977   -3.3164   -3.4665 C   0  0  0  0  0  0
    3.2534   -4.5438   -2.9939 C   0  0  0  0  0  0
    2.0372   -1.7925   -0.0456 C   0  0  0  0  0  0
    2.3016   -2.5966    1.0704 C   0  0  0  0  0  0
    2.7818   -3.8086    0.6173 N   0  0  0  0  0  0
    2.0492   -2.3167    2.4701 C   0  0  0  0  0  0
    2.6900   -3.1264    3.3383 N   0  0  0  0  0  0
    1.2902   -1.4112    2.8187 O   0  0  0  0  0  0
    2.6044   -3.0570    4.7987 C   0  0  0  0  0  0
    3.0595   -4.3649    5.4909 C   0  0  0  0  0  0
    2.9980   -4.3071    7.0300 C   0  0  0  0  0  0
    3.7195   -3.0735    7.5956 C   0  0  0  0  0  0
    3.1730   -1.7772    6.9768 C   0  0  0  0  0  0
    3.2364   -1.7905    5.4368 C   0  0  0  0  0  0
    3.6523   -5.7926   -1.2778 H   0  0  0  0  0  0
    2.0147   -1.3770   -2.9739 H   0  0  0  0  0  0
    2.7765   -3.1317   -4.5307 H   0  0  0  0  0  0
    3.5787   -5.2915   -3.7026 H   0  0  0  0  0  0
    3.0197   -4.5579    1.2508 H   0  0  0  0  0  0
    3.3750   -3.7697    2.9702 H   0  0  0  0  0  0
    1.5387   -2.9911    5.0333 H   0  0  0  0  0  0
    2.4608   -5.2064    5.1386 H   0  0  0  0  0  0
    4.0929   -4.5720    5.2077 H   0  0  0  0  0  0
    1.9548   -4.2933    7.3494 H   0  0  0  0  0  0
    3.4305   -5.2151    7.4517 H   0  0  0  0  0  0
    3.6087   -3.0432    8.6802 H   0  0  0  0  0  0
    4.7900   -3.1510    7.3995 H   0  0  0  0  0  0
    2.1384   -1.6348    7.2929 H   0  0  0  0  0  0
    3.7270   -0.9204    7.3622 H   0  0  0  0  0  0
    4.2857   -1.7349    5.1429 H   0  0  0  0  0  0
    2.7550   -0.8887    5.0563 H   0  0  0  0  0  0
   -4.0780    2.6275   -0.9944 C   0  0  0  0  0  0
   -2.6642    2.3368   -0.7859 N   0  0  0  0  0  0
   -2.1560    1.1127   -0.5660 C   0  0  0  0  0  0
   -2.8431    0.0900   -0.5207 O   0  0  0  0  0  0
   -0.6329    1.0543   -0.3663 C   0  0  0  0  0  0
   -0.0490   -0.3736   -0.2881 C   0  0  0  0  0  0
    1.4779   -0.3802   -0.0967 C   0  0  0  0  0  0
   -4.2912    2.7037   -2.0608 H   0  0  0  0  0  0
   -4.3296    3.5802   -0.5288 H   0  0  0  0  0  0
   -4.7305    1.8647   -0.5665 H   0  0  0  0  0  0
   -2.0332    3.1240   -0.8233 H   0  0  0  0  0  0
   -0.1575    1.5952   -1.1864 H   0  0  0  0  0  0
   -0.3948    1.5927    0.5524 H   0  0  0  0  0  0
   -0.5117   -0.9153    0.5394 H   0  0  0  0  0  0
   -0.2975   -0.9213   -1.1992 H   0  0  0  0  0  0
    1.7305    0.1727    0.8084 H   0  0  0  0  0  0
    1.9496    0.1793   -0.9057 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 46  1  0  0  0
 38 39  2  0  0  0
 38 40  1  0  0  0
 40 41  1  0  0  0
 40 47  1  0  0  0
 40 48  1  0  0  0
 41 42  1  0  0  0
 41 49  1  0  0  0
 41 50  1  0  0  0
 42 51  1  0  0  0
 42 52  1  0  0  0
M  END
> <s_m_entry_id>
7332

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34142.1136082149

> <r_psp_Prime_Solv_GB>
-5184.77388495558

> <r_psp_Prime_Coulomb>
-26495.3531671855

> <r_psp_Prime_vdW>
-4052.75374258652

> <r_psp_Prime_Covalent>
4412.88776847313

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.55174791104

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.316300061789

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.740797396756

> <r_psp_Prime_Bond_SGB>
49984.2307510771

> <r_psp_Prime_Angle_Covalent>
2222.71268802777

> <r_psp_Prime_Angle_SGB>
-21664.8702264622

> <r_psp_Prime_Torsion_Covalent>
1723.4342830486

> <r_psp_Prime_NB14_LJ>
4243.14210666286

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25560.8360656662

> <r_psp_Prime_NB14_SGB>
-15619.6281462492

> <r_psp_Prime_NBShort_LJ>
-7880.94224669494

> <r_psp_Prime_NBShort_Lipo>
-2175.55174791104

> <r_psp_Prime_NBShort_Elec>
-53075.7798232426

> <r_psp_Prime_NBShort_SGB>
18025.6876837293

> <r_psp_Prime_NBLong_LJ>
-414.953602554444

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.59059039089

> <r_psp_Prime_NBLong_SGB>
-1162.09328280168

> <r_psp_Prime_Self_SGB>
-34748.100664249

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
256

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11bTkhdQyg9TylbQ0gyXVtDSDJdW0NIMl1jKGMoYzEyKVtjSF1bY0hdW2NIXVtjSF0xKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
30.244078

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,37196068-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2096

> <i_i_glide_rotatable_bonds>
8

> <r_i_docking_score>
-8.08251446989339

> <r_i_glide_ligand_efficiency>
-0.323300578795736

> <r_i_glide_ligand_efficiency_sa>
-0.94533662615891

> <r_i_glide_ligand_efficiency_ln>
-1.91579814277797

> <r_i_glide_gscore>
-8.08251446989339

> <r_i_glide_evdw>
-45.0933837890625

> <r_i_glide_ecoul>
-1.44245946407318

> <r_i_glide_energy>
-46.5358432531357

> <r_i_glide_einternal>
4.25471305847168

> <r_i_glide_emodel>
-65.9247674101734

> <i_i_glide_confnum>
122

> <i_i_glide_posenum>
130

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
37196068

> <s_rge_R1_s_m_title>
37196068

> <s_rge_R1_s_m_entry_id>
17713

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.879

> <s_rge_R1_s_m_smiles>
[*]CCCC(=O)NC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
723

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
879

> <r_rge_R1_r_sd_MW>
101.1469

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
29.1

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.4969

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CNC(=O)CCC

> <i_rge_R1_i_sd_canvasUID>
820

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CNC(=O)CCC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
bbb19f55c16ae7d0712f87126d34db9e95336b1123c0c0e33c2e5404

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-31.9962750131235

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-1.28131277487046

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.0110249518857

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.218694978608255

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.2148303770077

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
33.765385826774

> <r_psp_MMGBSA_dG_Bind_vdW>
-43.0578476612045

> <r_psp_Lig_Strain_Energy>
9.26685032468984

> <r_psp_Lig_Strain_Coulomb>
3.09464079138495

> <r_psp_Lig_Strain_Covalent>
2.01122581999844

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0177182204134114

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.74494317572055

> <r_psp_Lig_Strain_vdW>
5.92364510944044

> <r_psp_Ligand_Energy>
-14.8662924679759

> <r_psp_Ligand_Coulomb>
-35.1560404676714

> <r_psp_Ligand_Covalent>
20.4702176998334

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.81228519655201

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.9874904197594

> <r_psp_Ligand_vdW>
13.6193059161735

> <r_psp_Complex_Energy>
-34142.1136082149

> <r_psp_Complex_Coulomb>
-26495.3531671855

> <r_psp_Complex_Covalent>
4412.88776847313

> <r_psp_Complex_Hbond>
-550.316300061789

> <r_psp_Complex_Lipo>
-2175.55174791104

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5184.77388495558

> <r_psp_Complex_vdW>
-4052.75374258652

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-41.2631253377622

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.3759535662939

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.218694978608028

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.1971121565894

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
35.5103290024963

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.9814927706498

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.27985100052494

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.91977650078741

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-7.58407602909789

> <r_i_glide_lipo>
-4.41173449613206

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.33753057901761

> <r_i_glide_erotb>
1.13778871432037

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1751

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
1

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   341.452

> <r_qp_dipole>
     6.017

> <r_qp_SASA>
   696.916

> <r_qp_FOSA>
   416.493

> <r_qp_FISA>
   106.960

> <r_qp_PISA>
   173.463

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1203.129

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0300908

> <r_qp_ACxDN^.5/SA>
   0.0124265

> <r_qp_glob>
   0.7849815

> <r_qp_QPpolrz>
    39.799

> <r_qp_QPlogPC16>
    12.108

> <r_qp_QPlogPoct>
    20.143

> <r_qp_QPlogPw>
    13.441

> <r_qp_QPlogPo/w>
     3.198

> <r_qp_QPlogS>
    -4.908

> <r_qp_CIQPlogS>
    -3.879

> <r_qp_QPlogHERG>
    -4.464

> <r_qp_QPPCaco>
   563.858

> <r_qp_QPlogBB>
    -0.955

> <r_qp_QPPMDCK>
   472.562

> <r_qp_QPlogKp>
    -2.304

> <r_qp_IP(eV)>
     8.349

> <r_qp_EA(eV)>
     0.366

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.181

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    94.912

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
    28.948

> <r_qp_PSA>
    88.271

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0209643511439327

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,37196068
                    3D
 Structure written by MMmdl.
 52 54  0  0  1  0            999 V2000
   -3.4596   -1.7642    0.0299 C   0  0  0  0  0  0
   -2.3844   -0.8692    0.0614 C   0  0  0  0  0  0
   -1.0342   -1.3036    0.1850 C   0  0  0  0  0  0
   -0.7756   -2.6819    0.2789 C   0  0  0  0  0  0
   -1.8449   -3.5750    0.2470 C   0  0  0  0  0  0
   -3.1560   -3.1227    0.1246 C   0  0  0  0  0  0
   -0.2150   -0.1209    0.1805 C   0  0  0  0  0  0
   -1.0567    0.9894    0.0526 C   0  0  0  0  0  0
   -2.3499    0.5069   -0.0058 N   0  0  0  0  0  0
   -0.7154    2.3986    0.0406 C   0  0  0  0  0  0
   -1.7156    3.2281   -0.3197 N   0  0  0  0  0  0
    0.4204    2.7845    0.3211 O   0  0  0  0  0  0
   -1.6271    4.6875   -0.4029 C   0  0  0  0  0  0
   -2.7254    5.3096   -1.2985 C   0  0  0  0  0  0
   -2.6601    6.8474   -1.3801 C   0  0  0  0  0  0
   -2.6100    7.5028    0.0093 C   0  0  0  0  0  0
   -1.4435    6.9500    0.8438 C   0  0  0  0  0  0
   -1.4843    5.4135    0.9619 C   0  0  0  0  0  0
   -4.4820   -1.4283   -0.0634 H   0  0  0  0  0  0
    0.2362   -3.0482    0.3730 H   0  0  0  0  0  0
   -1.6535   -4.6358    0.3179 H   0  0  0  0  0  0
   -3.9598   -3.8440    0.1032 H   0  0  0  0  0  0
   -3.1446    1.1244   -0.0857 H   0  0  0  0  0  0
   -2.6332    2.8352   -0.4668 H   0  0  0  0  0  0
   -0.6979    4.9033   -0.9368 H   0  0  0  0  0  0
   -2.6712    4.8938   -2.3056 H   0  0  0  0  0  0
   -3.7030    5.0386   -0.8965 H   0  0  0  0  0  0
   -1.7769    7.1407   -1.9498 H   0  0  0  0  0  0
   -3.5182    7.2250   -1.9374 H   0  0  0  0  0  0
   -2.5141    8.5844   -0.0934 H   0  0  0  0  0  0
   -3.5510    7.3275    0.5328 H   0  0  0  0  0  0
   -0.4992    7.2507    0.3873 H   0  0  0  0  0  0
   -1.4541    7.3979    1.8381 H   0  0  0  0  0  0
   -2.3344    5.1472    1.5920 H   0  0  0  0  0  0
   -0.5881    5.0748    1.4834 H   0  0  0  0  0  0
    1.7159   -0.2781    1.6464 C   0  0  0  0  0  0
    1.1675   -0.1522    0.2942 N   0  0  0  0  0  0
    1.9772   -0.1225   -0.8004 C   0  0  0  0  0  0
    3.2060   -0.1752   -0.6986 O   0  0  0  0  0  0
    1.3454   -0.0185   -2.2108 C   0  0  0  0  0  0
    2.3568   -0.0255   -3.3786 C   0  0  0  0  0  0
    1.6756    0.0833   -4.7495 C   0  0  0  0  0  0
    2.2455    0.6336    1.9249 H   0  0  0  0  0  0
    2.4160   -1.1122    1.7056 H   0  0  0  0  0  0
    0.9328   -0.4510    2.3858 H   0  0  0  0  0  0
    0.6539   -0.8524   -2.3401 H   0  0  0  0  0  0
    0.7660    0.9046   -2.2578 H   0  0  0  0  0  0
    3.0579    0.8039   -3.2701 H   0  0  0  0  0  0
    2.9495   -0.9416   -3.3532 H   0  0  0  0  0  0
    2.4138    0.0781   -5.5520 H   0  0  0  0  0  0
    1.1019    1.0071   -4.8336 H   0  0  0  0  0  0
    0.9946   -0.7510   -4.9209 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 40  1  0  0  0
 40 41  1  0  0  0
 40 46  1  0  0  0
 40 47  1  0  0  0
 41 42  1  0  0  0
 41 48  1  0  0  0
 41 49  1  0  0  0
 42 50  1  0  0  0
 42 51  1  0  0  0
 42 52  1  0  0  0
M  END
> <s_m_entry_id>
7673

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34099.7627645125

> <r_psp_Prime_Solv_GB>
-5195.98766257534

> <r_psp_Prime_Coulomb>
-26457.1748563353

> <r_psp_Prime_vdW>
-4056.31157103165

> <r_psp_Prime_Covalent>
4432.55175247371

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.49028797313

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.097605083181

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
470.528769968681

> <r_psp_Prime_Bond_SGB>
49971.155100031

> <r_psp_Prime_Angle_Covalent>
2226.68639177332

> <r_psp_Prime_Angle_SGB>
-21652.2642497097

> <r_psp_Prime_Torsion_Covalent>
1735.33659073171

> <r_psp_Prime_NB14_LJ>
4242.01946938736

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25594.2949783557

> <r_psp_Prime_NB14_SGB>
-15629.1880310227

> <r_psp_Prime_NBShort_LJ>
-7883.28603669742

> <r_psp_Prime_NBShort_Lipo>
-2176.49028797313

> <r_psp_Prime_NBShort_Elec>
-53072.0606874215

> <r_psp_Prime_NBShort_SGB>
18022.917810088

> <r_psp_Prime_NBLong_LJ>
-415.045003721591

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1020.59085273052

> <r_psp_Prime_NBLong_SGB>
-1168.14055550532

> <r_psp_Prime_Self_SGB>
-34740.4677364567

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
597

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oW0NIM10pQyg9TylbQ0gyXVtDSDJdW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
43.215664

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,37196068-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2095

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.39835271907854

> <r_i_glide_ligand_efficiency>
-0.295934108763142

> <r_i_glide_ligand_efficiency_sa>
-0.865316582437193

> <r_i_glide_ligand_efficiency_ln>
-1.75363130516165

> <r_i_glide_gscore>
-7.39835271907854

> <r_i_glide_evdw>
-43.0263137817383

> <r_i_glide_ecoul>
0.203556597232819

> <r_i_glide_energy>
-42.8227571845055

> <r_i_glide_einternal>
5.58158159255981

> <r_i_glide_emodel>
-59.9144598944674

> <i_i_glide_confnum>
48

> <i_i_glide_posenum>
198

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
37196068

> <s_rge_R1_s_m_title>
37196068

> <s_rge_R1_s_m_entry_id>
17712

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.879

> <s_rge_R1_s_m_smiles>
[*]N(C)C(=O)CCC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
723

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
879

> <r_rge_R1_r_sd_MW>
101.1469

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
29.1

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.4969

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CNC(=O)CCC

> <i_rge_R1_i_sd_canvasUID>
820

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CNC(=O)CCC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
2ba88c2f8ac767f9033bddc094d5ac1fdf3f68eb115084f74f3b592c

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-35.5858227701683

> <r_psp_MMGBSA_dG_Bind_Coulomb>
1.54193901923281

> <r_psp_MMGBSA_dG_Bind_Covalent>
9.53401055795985

> <r_psp_MMGBSA_dG_Bind_Hbond>
-2.27373675443232e-013

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.8122513463395

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
22.7062011525331

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.55572215346

> <r_psp_Lig_Strain_Energy>
14.9886573424158

> <r_psp_Lig_Strain_Coulomb>
-3.12776079122749

> <r_psp_Lig_Strain_Covalent>
9.53421142607287

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0509925522216483

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
1.62349204680099

> <r_psp_Lig_Strain_vdW>
7.00970721299108

> <r_psp_Ligand_Energy>
31.074098991484

> <r_psp_Ligand_Coulomb>
0.199018588440069

> <r_psp_Ligand_Covalent>
32.6112160943369

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.15340428931107

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.1420833652857

> <r_psp_Ligand_vdW>
12.5593519633038

> <r_psp_Complex_Energy>
-34099.7627645125

> <r_psp_Complex_Coulomb>
-26457.1748563353

> <r_psp_Complex_Covalent>
4432.55175247371

> <r_psp_Complex_Hbond>
-550.097605083181

> <r_psp_Complex_Lipo>
-2176.49028797313

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5195.98766257534

> <r_psp_Complex_vdW>
-4056.31157103165

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.5744801125329

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
4.66969981041984

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.7612587941126

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
21.0827091057345

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-52.5654293664556

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.42343291080673

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.1351493662101

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.43490641758341

> <r_i_glide_lipo>
-3.3474810261862

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.90533696280781

> <r_i_glide_erotb>
0.975247469417461

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2303

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   341.452

> <r_qp_dipole>
    11.257

> <r_qp_SASA>
   677.506

> <r_qp_FOSA>
   447.414

> <r_qp_FISA>
    71.987

> <r_qp_PISA>
   158.105

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1188.524

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.1066236

> <r_qp_ACxDN^.5/SA>
   0.0114806

> <r_qp_glob>
   0.8009227

> <r_qp_QPpolrz>
    39.710

> <r_qp_QPlogPC16>
    11.353

> <r_qp_QPlogPoct>
    19.877

> <r_qp_QPlogPw>
    10.159

> <r_qp_QPlogPo/w>
     3.967

> <r_qp_QPlogS>
    -5.707

> <r_qp_CIQPlogS>
    -4.430

> <r_qp_QPlogHERG>
    -5.507

> <r_qp_QPPCaco>
  2057.042

> <r_qp_QPlogBB>
    -0.486

> <r_qp_QPPMDCK>
  1078.770

> <r_qp_QPlogKp>
    -1.809

> <r_qp_IP(eV)>
     8.731

> <r_qp_EA(eV)>
     0.809

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.513

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    76.073

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.010412790999858

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,37350772
                    3D
 Structure written by MMmdl.
 52 54  0  0  1  0            999 V2000
   -3.3965   -1.4026   -0.0648 C   0  0  0  0  0  0
   -2.2510   -0.5990   -0.0507 C   0  0  0  0  0  0
   -0.9371   -1.1430   -0.1195 C   0  0  0  0  0  0
   -0.7894   -2.5381   -0.2080 C   0  0  0  0  0  0
   -1.9290   -3.3401   -0.2225 C   0  0  0  0  0  0
   -3.2023   -2.7813   -0.1517 C   0  0  0  0  0  0
   -0.0234   -0.0325   -0.0714 C   0  0  0  0  0  0
   -0.7814    1.1473    0.0022 C   0  0  0  0  0  0
   -2.1068    0.7693    0.0247 N   0  0  0  0  0  0
   -0.3908    2.5408    0.0808 C   0  0  0  0  0  0
    0.9328    2.7647   -0.0107 N   0  0  0  0  0  0
   -1.2276    3.4369    0.2101 O   0  0  0  0  0  0
    1.6022    4.0628    0.0611 C   0  0  0  0  0  0
    1.5202    4.7712    1.4402 C   0  0  0  0  0  0
    2.2898    6.1056    1.4976 C   0  0  0  0  0  0
    3.7370    5.9661    0.9985 C   0  0  0  0  0  0
    3.7817    5.3704   -0.4176 C   0  0  0  0  0  0
    3.0423    4.0210   -0.5049 C   0  0  0  0  0  0
   -4.3907   -0.9837   -0.0117 H   0  0  0  0  0  0
    0.1917   -2.9867   -0.2610 H   0  0  0  0  0  0
   -1.8228   -4.4131   -0.2890 H   0  0  0  0  0  0
   -4.0631   -3.4338   -0.1649 H   0  0  0  0  0  0
   -2.8488    1.4519    0.0864 H   0  0  0  0  0  0
    1.5424    1.9601   -0.0412 H   0  0  0  0  0  0
    1.0625    4.7181   -0.6275 H   0  0  0  0  0  0
    0.4810    4.9499    1.7189 H   0  0  0  0  0  0
    1.9406    4.1107    2.1998 H   0  0  0  0  0  0
    1.7688    6.8485    0.8914 H   0  0  0  0  0  0
    2.2856    6.4920    2.5174 H   0  0  0  0  0  0
    4.2293    6.9393    1.0086 H   0  0  0  0  0  0
    4.3017    5.3304    1.6822 H   0  0  0  0  0  0
    3.3319    6.0741   -1.1199 H   0  0  0  0  0  0
    4.8176    5.2466   -0.7353 H   0  0  0  0  0  0
    3.6205    3.2869    0.0595 H   0  0  0  0  0  0
    3.0307    3.6825   -1.5422 H   0  0  0  0  0  0
    1.9503   -0.3505   -1.4440 C   0  0  0  0  0  0
    1.3544   -0.1875   -0.1155 N   0  0  0  0  0  0
    2.1186   -0.2529    1.0117 C   0  0  0  0  0  0
    3.3387   -0.4293    0.9492 O   0  0  0  0  0  0
    1.4804   -0.0940    2.4204 C   0  0  0  0  0  0
    2.3280    0.8166    3.3351 C   0  0  0  0  0  0
    1.2577   -1.4745    3.0689 C   0  0  0  0  0  0
    2.7055    0.4167   -1.6202 H   0  0  0  0  0  0
    1.2041   -0.2709   -2.2362 H   0  0  0  0  0  0
    2.4282   -1.3273   -1.5314 H   0  0  0  0  0  0
    0.5100    0.3943    2.3458 H   0  0  0  0  0  0
    2.4786    1.7995    2.8866 H   0  0  0  0  0  0
    3.3138    0.3936    3.5345 H   0  0  0  0  0  0
    1.8375    0.9736    4.2964 H   0  0  0  0  0  0
    0.6012   -2.0999    2.4623 H   0  0  0  0  0  0
    0.7920   -1.3778    4.0502 H   0  0  0  0  0  0
    2.1956   -2.0164    3.2007 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 40  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 46  1  0  0  0
 41 47  1  0  0  0
 41 48  1  0  0  0
 41 49  1  0  0  0
 42 50  1  0  0  0
 42 51  1  0  0  0
 42 52  1  0  0  0
M  END
> <s_m_entry_id>
7535

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34077.8024150467

> <r_psp_Prime_Solv_GB>
-5197.11321774495

> <r_psp_Prime_Coulomb>
-26446.9298749997

> <r_psp_Prime_vdW>
-4047.60597601631

> <r_psp_Prime_Covalent>
4437.0412611574

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.8444683724

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.097605083181

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
470.279233449307

> <r_psp_Prime_Bond_SGB>
49972.1697232755

> <r_psp_Prime_Angle_Covalent>
2225.86410270153

> <r_psp_Prime_Angle_SGB>
-21650.6077788167

> <r_psp_Prime_Torsion_Covalent>
1740.89792500656

> <r_psp_Prime_NB14_LJ>
4243.52874973164

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25625.2800883975

> <r_psp_Prime_NB14_SGB>
-15636.9226895136

> <r_psp_Prime_NBShort_LJ>
-7875.72840689882

> <r_psp_Prime_NBShort_Lipo>
-2176.8444683724

> <r_psp_Prime_NBShort_Elec>
-53093.119264742

> <r_psp_Prime_NBShort_SGB>
18027.9195136411

> <r_psp_Prime_NBLong_LJ>
-415.406318849138

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1020.90930134474

> <r_psp_Prime_NBLong_SGB>
-1168.34911077304

> <r_psp_Prime_Self_SGB>
-34741.3228755583

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
459

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oW0NIM10pQyg9TylbQ0hdKFtDSDNdKVtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
44.217071

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,37350772-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2104

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-7.93000052567437

> <r_i_glide_ligand_efficiency>
-0.317200021026975

> <r_i_glide_ligand_efficiency_sa>
-0.927498487049201

> <r_i_glide_ligand_efficiency_ln>
-1.87964776752397

> <r_i_glide_gscore>
-7.93000052567437

> <r_i_glide_evdw>
-42.83154296875

> <r_i_glide_ecoul>
0.452374398708344

> <r_i_glide_energy>
-42.3791685700417

> <r_i_glide_einternal>
9.2630558013916

> <r_i_glide_emodel>
-55.9499702119816

> <i_i_glide_confnum>
108

> <i_i_glide_posenum>
137

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
37350772

> <s_rge_R1_s_m_title>
37350772

> <s_rge_R1_s_m_entry_id>
17720

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.882

> <s_rge_R1_s_m_smiles>
[*]N(C)C(=O)C(C)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
726

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
882

> <r_rge_R1_r_sd_MW>
101.1469

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
29.1

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.5032

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CNC(=O)C(C)C

> <i_rge_R1_i_sd_canvasUID>
823

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CNC(=O)C(C)C

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
f2c796f9745c378fc33e991aa44396f05b5a29610c7ab5d84148dc93

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-25.2135830810003

> <r_psp_MMGBSA_dG_Bind_Coulomb>
3.06001850307803

> <r_psp_MMGBSA_dG_Bind_Covalent>
12.6329841609286

> <r_psp_MMGBSA_dG_Bind_Hbond>
-2.27373675443232e-013

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.1349146602975

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
21.0331178809402

> <r_psp_MMGBSA_dG_Bind_vdW>
-37.8047889655559

> <r_psp_Lig_Strain_Energy>
18.6989391981955

> <r_psp_Lig_Strain_Coulomb>
-3.12694229751381

> <r_psp_Lig_Strain_Covalent>
12.6331850290409

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0878532788927551

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
1.71321754018152

> <r_psp_Lig_Strain_vdW>
7.56733220537964

> <r_psp_Ligand_Energy>
42.6622087680831

> <r_psp_Ligand_Coulomb>
8.92592044021399

> <r_psp_Ligand_Covalent>
34.0017511750606

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.18492137462711

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.5945552633015

> <r_psp_Ligand_vdW>
13.5140137907372

> <r_psp_Complex_Energy>
-34077.8024150467

> <r_psp_Complex_Coulomb>
-26446.9298749997

> <r_psp_Complex_Covalent>
4437.0412611574

> <r_psp_Complex_Hbond>
-550.097605083181

> <r_psp_Complex_Lipo>
-2176.8444683724

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5197.11321774495

> <r_psp_Complex_vdW>
-4047.60597601631

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-43.9125222791481

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
6.18696080055452

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.0470613814

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
19.3199003407608

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-45.3721211709403

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.00854332324001

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.51281498486002

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-5.97637478030962

> <r_i_glide_lipo>
-3.89436256233911

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.77462319921856

> <r_i_glide_erotb>
0.812706224514551

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1933

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   341.452

> <r_qp_dipole>
     2.624

> <r_qp_SASA>
   604.320

> <r_qp_FOSA>
   375.579

> <r_qp_FISA>
    74.668

> <r_qp_PISA>
   154.074

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1130.524

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0060883

> <r_qp_ACxDN^.5/SA>
   0.0128709

> <r_qp_glob>
   0.8684623

> <r_qp_QPpolrz>
    37.993

> <r_qp_QPlogPC16>
    10.840

> <r_qp_QPlogPoct>
    18.176

> <r_qp_QPlogPw>
    10.194

> <r_qp_QPlogPo/w>
     3.627

> <r_qp_QPlogS>
    -4.621

> <r_qp_CIQPlogS>
    -4.430

> <r_qp_QPlogHERG>
    -4.395

> <r_qp_QPPCaco>
  1940.094

> <r_qp_QPlogBB>
    -0.338

> <r_qp_QPPMDCK>
  1012.633

> <r_qp_QPlogKp>
    -1.969

> <r_qp_IP(eV)>
     8.751

> <r_qp_EA(eV)>
     0.833

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.447

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    72.265

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0877088398340876

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,37350772
                    3D
 Structure written by MMmdl.
 52 54  0  0  1  0            999 V2000
    3.1142   -4.6253   -1.7220 C   0  0  0  0  0  0
    2.7737   -3.6111   -0.8200 C   0  0  0  0  0  0
    2.3787   -2.3106   -1.2404 C   0  0  0  0  0  0
    2.3310   -2.0425   -2.6199 C   0  0  0  0  0  0
    2.6685   -3.0491   -3.5226 C   0  0  0  0  0  0
    3.0516   -4.3117   -3.0795 C   0  0  0  0  0  0
    2.0972   -1.5314   -0.0597 C   0  0  0  0  0  0
    2.3371   -2.3697    1.0378 C   0  0  0  0  0  0
    2.7285   -3.6016    0.5528 N   0  0  0  0  0  0
    2.1663   -2.0875    2.4516 C   0  0  0  0  0  0
    2.6215   -3.0427    3.2888 N   0  0  0  0  0  0
    1.6258   -1.0515    2.8411 O   0  0  0  0  0  0
    2.5644   -2.9968    4.7516 C   0  0  0  0  0  0
    2.6730   -4.3964    5.4037 C   0  0  0  0  0  0
    2.6302   -4.3654    6.9440 C   0  0  0  0  0  0
    3.6498   -3.3778    7.5332 C   0  0  0  0  0  0
    3.4591   -1.9671    6.9525 C   0  0  0  0  0  0
    3.5068   -1.9548    5.4117 C   0  0  0  0  0  0
    3.4114   -5.6099   -1.3919 H   0  0  0  0  0  0
    2.0310   -1.0705   -2.9831 H   0  0  0  0  0  0
    2.6305   -2.8468   -4.5832 H   0  0  0  0  0  0
    3.3059   -5.0685   -3.8073 H   0  0  0  0  0  0
    2.9402   -4.3739    1.1675 H   0  0  0  0  0  0
    3.1417   -3.8128    2.8956 H   0  0  0  0  0  0
    1.5530   -2.6673    5.0040 H   0  0  0  0  0  0
    1.8778   -5.0466    5.0353 H   0  0  0  0  0  0
    3.6181   -4.8531    5.1051 H   0  0  0  0  0  0
    1.6271   -4.0869    7.2712 H   0  0  0  0  0  0
    2.8099   -5.3657    7.3400 H   0  0  0  0  0  0
    3.5536   -3.3489    8.6193 H   0  0  0  0  0  0
    4.6622   -3.7273    7.3251 H   0  0  0  0  0  0
    2.5002   -1.5668    7.2855 H   0  0  0  0  0  0
    4.2207   -1.2960    7.3512 H   0  0  0  0  0  0
    4.5328   -2.1646    5.1051 H   0  0  0  0  0  0
    3.2729   -0.9499    5.0583 H   0  0  0  0  0  0
   -2.0609   -2.6459   -1.6496 C   0  0  0  0  0  0
   -1.3156   -1.7864   -0.7379 N   0  0  0  0  0  0
   -0.6806   -0.6547   -1.0890 C   0  0  0  0  0  0
   -0.6609   -0.2140   -2.2401 O   0  0  0  0  0  0
    0.0788    0.0822    0.0359 C   0  0  1  0  0  0
    1.6200   -0.0814   -0.0730 C   0  0  0  0  0  0
   -0.3179    1.5731    0.0897 C   0  0  0  0  0  0
   -2.9904   -2.9639   -1.1772 H   0  0  0  0  0  0
   -1.4759   -3.5364   -1.8803 H   0  0  0  0  0  0
   -2.3148   -2.1505   -2.5879 H   0  0  0  0  0  0
   -1.2631   -2.0907    0.2235 H   0  0  0  0  0  0
   -0.2285   -0.3467    0.9918 H   0  0  0  0  0  0
    2.0893    0.4580    0.7504 H   0  0  0  0  0  0
    1.9797    0.4216   -0.9724 H   0  0  0  0  0  0
   -1.3947    1.6971    0.2135 H   0  0  0  0  0  0
   -0.0292    2.1036   -0.8191 H   0  0  0  0  0  0
    0.1615    2.0760    0.9303 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 46  1  0  0  0
 38 39  2  0  0  0
 38 40  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 47  1  0  0  0
 41 48  1  0  0  0
 41 49  1  0  0  0
 42 50  1  0  0  0
 42 51  1  0  0  0
 42 52  1  0  0  0
M  END
> <s_m_entry_id>
7327

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34138.6609941125

> <r_psp_Prime_Solv_GB>
-5193.7162269866

> <r_psp_Prime_Coulomb>
-26491.1950788909

> <r_psp_Prime_vdW>
-4049.48742089107

> <r_psp_Prime_Covalent>
4419.75642181631

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.65603677163

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.110106228542

> <r_psp_Prime_Packing>
-55.8446545997363

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.885090033007

> <r_psp_Prime_Bond_SGB>
49984.7894906091

> <r_psp_Prime_Angle_Covalent>
2226.69650085607

> <r_psp_Prime_Angle_SGB>
-21662.0568676466

> <r_psp_Prime_Torsion_Covalent>
1725.17483092723

> <r_psp_Prime_NB14_LJ>
4242.29383483547

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25587.7888542286

> <r_psp_Prime_NB14_SGB>
-15629.3421039033

> <r_psp_Prime_NBShort_LJ>
-7876.60184779861

> <r_psp_Prime_NBShort_Lipo>
-2177.65603677163

> <r_psp_Prime_NBShort_Elec>
-53092.6704994283

> <r_psp_Prime_NBShort_SGB>
18029.4340889032

> <r_psp_Prime_NBLong_LJ>
-415.179407927933

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1013.68656630884

> <r_psp_Prime_NBLong_SGB>
-1167.8673600871

> <r_psp_Prime_Self_SGB>
-34748.6734748619

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
251

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NAQEhdKFtDSDNdKUMoPU8pW05IXVtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
31.081597

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,37350772-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2106

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-8.271022105425

> <r_i_glide_ligand_efficiency>
-0.330840884217

> <r_i_glide_ligand_efficiency_sa>
-0.967384612938574

> <r_i_glide_ligand_efficiency_ln>
-1.96048010151695

> <r_i_glide_gscore>
-8.271022105425

> <r_i_glide_evdw>
-41.9640769958496

> <r_i_glide_ecoul>
0.895051836967468

> <r_i_glide_energy>
-41.0690251588821

> <r_i_glide_einternal>
1.28841626644135

> <r_i_glide_emodel>
-59.2769347654505

> <i_i_glide_confnum>
4

> <i_i_glide_posenum>
123

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
37350772

> <s_rge_R1_s_m_title>
37350772

> <s_rge_R1_s_m_entry_id>
17721

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.882

> <s_rge_R1_s_m_smiles>
[*]CC(C)C(=O)NC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
726

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
882

> <r_rge_R1_r_sd_MW>
101.1469

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
29.1

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.5032

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CNC(=O)C(C)C

> <i_rge_R1_i_sd_canvasUID>
823

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CNC(=O)C(C)C

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
1c29738c91bc5ed9fc13f3ce2060fff7212e18508e27d89189c908f5

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-34.5036029884359

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-1.67123517454456

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.17277197535259

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0125011453608295

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.0593941263933

> <r_psp_MMGBSA_dG_Bind_Packing>
-1.2172527419807e-005

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
22.5395312088094

> <r_psp_MMGBSA_dG_Bind_vdW>
-37.4727635536919

> <r_psp_Lig_Strain_Energy>
11.0644655398851

> <r_psp_Lig_Strain_Coulomb>
-0.542864681507645

> <r_psp_Lig_Strain_Covalent>
6.17297284346562

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.394053411459997

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.348141114528488

> <r_psp_Lig_Strain_vdW>
4.69216285193857

> <r_psp_Ligand_Energy>
-8.90635039022538

> <r_psp_Ligand_Coulomb>
-30.6080297733109

> <r_psp_Ligand_Covalent>
23.1771240195448

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-3.07201030775193

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.70397783281763

> <r_psp_Ligand_vdW>
11.3005435041103

> <r_psp_Complex_Energy>
-34138.6609941125

> <r_psp_Complex_Coulomb>
-26491.1950788909

> <r_psp_Complex_Covalent>
4419.75642181631

> <r_psp_Complex_Hbond>
-550.110106228542

> <r_psp_Complex_Lipo>
-2177.65603677163

> <r_psp_Complex_Packing>
-55.8446545997363

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5193.7162269866

> <r_psp_Complex_vdW>
-4049.48742089107

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-45.5680685282714

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-1.12837049307564

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0125011453606021

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.4534475378482

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-1.2172527469545e-005

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
22.1913900942827

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-42.164926405635

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.38014411953744

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.07021617930615

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.17838789780303

> <r_i_glide_lipo>
-4.76999196353007

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.51233153706504

> <r_i_glide_erotb>
0.975247469417461

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1450

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
1

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   341.452

> <r_qp_dipole>
     9.473

> <r_qp_SASA>
   652.957

> <r_qp_FOSA>
   428.835

> <r_qp_FISA>
    76.505

> <r_qp_PISA>
   147.618

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1168.845

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0767715

> <r_qp_ACxDN^.5/SA>
   0.0132631

> <r_qp_glob>
   0.8218353

> <r_qp_QPpolrz>
    38.822

> <r_qp_QPlogPC16>
    11.334

> <r_qp_QPlogPoct>
    20.426

> <r_qp_QPlogPw>
    12.561

> <r_qp_QPlogPo/w>
     3.192

> <r_qp_QPlogS>
    -4.595

> <r_qp_CIQPlogS>
    -3.879

> <r_qp_QPlogHERG>
    -3.744

> <r_qp_QPPCaco>
  1275.811

> <r_qp_QPlogBB>
    -0.493

> <r_qp_QPPMDCK>
   969.681

> <r_qp_QPlogKp>
    -1.929

> <r_qp_IP(eV)>
     8.439

> <r_qp_EA(eV)>
     0.479

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.160

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
    20.681

> <r_qp_PSA>
    81.644

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.102022258151034

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,37350772
                    3D
 Structure written by MMmdl.
 52 54  0  0  1  0            999 V2000
    2.1201   -4.8976   -1.4879 C   0  0  0  0  0  0
    2.2388   -3.7230   -0.7367 C   0  0  0  0  0  0
    1.6991   -2.4792   -1.1661 C   0  0  0  0  0  0
    1.0210   -2.4365   -2.3973 C   0  0  0  0  0  0
    0.9000   -3.6033   -3.1496 C   0  0  0  0  0  0
    1.4387   -4.8059   -2.7013 C   0  0  0  0  0  0
    1.9956   -1.4955   -0.1550 C   0  0  0  0  0  0
    2.7163   -2.1600    0.8496 C   0  0  0  0  0  0
    2.8336   -3.4844    0.4777 N   0  0  0  0  0  0
    3.2184   -1.6458    2.1119 C   0  0  0  0  0  0
    4.0263   -2.4841    2.7943 N   0  0  0  0  0  0
    2.9041   -0.5302    2.5266 O   0  0  0  0  0  0
    4.6476   -2.2070    4.0914 C   0  0  0  0  0  0
    5.0822   -3.4908    4.8390 C   0  0  0  0  0  0
    5.7478   -3.2168    6.2020 C   0  0  0  0  0  0
    6.8949   -2.1992    6.0947 C   0  0  0  0  0  0
    6.4214   -0.8902    5.4422 C   0  0  0  0  0  0
    5.7594   -1.1240    4.0696 C   0  0  0  0  0  0
    2.5329   -5.8374   -1.1514 H   0  0  0  0  0  0
    0.5951   -1.5130   -2.7612 H   0  0  0  0  0  0
    0.3794   -3.5750   -4.0958 H   0  0  0  0  0  0
    1.3257   -5.6913   -3.3098 H   0  0  0  0  0  0
    3.3021   -4.1615    1.0618 H   0  0  0  0  0  0
    4.3222   -3.3354    2.3406 H   0  0  0  0  0  0
    3.8560   -1.7912    4.7203 H   0  0  0  0  0  0
    4.2257   -4.1510    4.9837 H   0  0  0  0  0  0
    5.7985   -4.0344    4.2208 H   0  0  0  0  0  0
    4.9977   -2.8437    6.9011 H   0  0  0  0  0  0
    6.1186   -4.1503    6.6270 H   0  0  0  0  0  0
    7.3033   -1.9939    7.0850 H   0  0  0  0  0  0
    7.7112   -2.6261    5.5100 H   0  0  0  0  0  0
    5.7102   -0.3933    6.1041 H   0  0  0  0  0  0
    7.2627   -0.2046    5.3346 H   0  0  0  0  0  0
    6.5368   -1.4320    3.3686 H   0  0  0  0  0  0
    5.3631   -0.1765    3.7023 H   0  0  0  0  0  0
   -1.4974   -2.2253    2.6118 C   0  0  0  0  0  0
   -1.0232   -1.5359    1.4174 N   0  0  0  0  0  0
   -0.4080   -0.3402    1.4038 C   0  0  0  0  0  0
   -0.1808    0.3196    2.4197 O   0  0  0  0  0  0
    0.0414    0.1822    0.0205 C   0  0  2  0  0  0
    1.5583   -0.0344   -0.2357 C   0  0  0  0  0  0
   -0.3475    1.6639   -0.1735 C   0  0  0  0  0  0
   -2.5705   -2.4004    2.5346 H   0  0  0  0  0  0
   -1.3113   -1.6694    3.5317 H   0  0  0  0  0  0
   -1.0016   -3.1922    2.6977 H   0  0  0  0  0  0
   -1.1649   -2.0146    0.5401 H   0  0  0  0  0  0
   -0.5035   -0.3749   -0.7444 H   0  0  0  0  0  0
    2.1347    0.5945    0.4422 H   0  0  0  0  0  0
    1.8028    0.3417   -1.2301 H   0  0  0  0  0  0
   -1.4173    1.8198   -0.0260 H   0  0  0  0  0  0
   -0.1099    2.0031   -1.1823 H   0  0  0  0  0  0
    0.1782    2.3166    0.5254 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 46  1  0  0  0
 38 39  2  0  0  0
 38 40  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 47  1  0  0  0
 41 48  1  0  0  0
 41 49  1  0  0  0
 42 50  1  0  0  0
 42 51  1  0  0  0
 42 52  1  0  0  0
M  END
> <s_m_entry_id>
7387

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34136.3117449166

> <r_psp_Prime_Solv_GB>
-5190.22886387419

> <r_psp_Prime_Coulomb>
-26484.6209195931

> <r_psp_Prime_vdW>
-4055.93106379724

> <r_psp_Prime_Covalent>
4417.59501304302

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.76486120232

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.108515505148

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.195756887979

> <r_psp_Prime_Bond_SGB>
49983.6161274949

> <r_psp_Prime_Angle_Covalent>
2225.15319236196

> <r_psp_Prime_Angle_SGB>
-21661.21133769

> <r_psp_Prime_Torsion_Covalent>
1724.24606379308

> <r_psp_Prime_NB14_LJ>
4240.45830016847

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25583.8032258849

> <r_psp_Prime_NB14_SGB>
-15627.284512654

> <r_psp_Prime_NBShort_LJ>
-7881.21586345219

> <r_psp_Prime_NBShort_Lipo>
-2176.76486120232

> <r_psp_Prime_NBShort_Elec>
-53087.1720253704

> <r_psp_Prime_NBShort_SGB>
18029.0316431245

> <r_psp_Prime_NBLong_LJ>
-415.173500513518

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.7478798923

> <r_psp_Prime_NBLong_SGB>
-1166.52206769567

> <r_psp_Prime_Self_SGB>
-34747.8587164539

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
311

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NASF0oW0NIM10pQyg9TylbTkhdW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
31.870733

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,37350772-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2105

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-8.33647144875142

> <r_i_glide_ligand_efficiency>
-0.333458857950057

> <r_i_glide_ligand_efficiency_sa>
-0.975039614563994

> <r_i_glide_ligand_efficiency_ln>
-1.97599355724386

> <r_i_glide_gscore>
-8.33647144875142

> <r_i_glide_evdw>
-38.5312728881836

> <r_i_glide_ecoul>
-0.502319693565369

> <r_i_glide_energy>
-39.033592581749

> <r_i_glide_einternal>
3.31005430221558

> <r_i_glide_emodel>
-57.6807427361793

> <i_i_glide_confnum>
48

> <i_i_glide_posenum>
318

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
37350772

> <s_rge_R1_s_m_title>
37350772

> <s_rge_R1_s_m_entry_id>
17721

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.882

> <s_rge_R1_s_m_smiles>
[*]CC(C)C(=O)NC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
726

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
882

> <r_rge_R1_r_sd_MW>
101.1469

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
29.1

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.5032

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CNC(=O)C(C)C

> <i_rge_R1_i_sd_canvasUID>
823

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CNC(=O)C(C)C

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
46fa92e4a7f35e171a61d162aebf88c159033bac761ee693eec6e73a

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-38.6321914467553

> <r_psp_MMGBSA_dG_Bind_Coulomb>
1.96615011386166

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.90519453536399

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0109104219674236

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.2054293390488

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
27.2525457133634

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.5397420482432

> <r_psp_Lig_Strain_Energy>
9.90934109083418

> <r_psp_Lig_Strain_Coulomb>
7.72308451803758

> <r_psp_Lig_Strain_Covalent>
1.90539540347722

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.182690713327788

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-3.17287382737689

> <r_psp_Lig_Strain_vdW>
3.27104428336843

> <r_psp_Ligand_Energy>
-2.42851273601056

> <r_psp_Ligand_Coulomb>
-27.6712557639955

> <r_psp_Ligand_Covalent>
25.2832926862453

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.03479952578924

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.929629224962

> <r_psp_Ligand_vdW>
12.923879092491

> <r_psp_Complex_Energy>
-34136.3117449166

> <r_psp_Complex_Coulomb>
-26484.6209195931

> <r_psp_Complex_Covalent>
4417.59501304302

> <r_psp_Complex_Hbond>
-550.108515505148

> <r_psp_Complex_Lipo>
-2176.76486120232

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.22886387419

> <r_psp_Complex_vdW>
-4055.93106379724

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.5415325375434

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.75693440421674

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0109104219671963

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.3881200523715

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
30.425419540742

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.8107863316159

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.54528765787021

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.31793148680532

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.15698708623693

> <r_i_glide_lipo>
-4.85761086746623

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.45219645225866

> <r_i_glide_erotb>
0.975247469417461

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1335

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
1

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   341.452

> <r_qp_dipole>
     8.844

> <r_qp_SASA>
   649.571

> <r_qp_FOSA>
   428.294

> <r_qp_FISA>
    59.705

> <r_qp_PISA>
   161.573

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1168.584

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0669338

> <r_qp_ACxDN^.5/SA>
   0.0133323

> <r_qp_glob>
   0.8259961

> <r_qp_QPpolrz>
    38.945

> <r_qp_QPlogPC16>
    11.312

> <r_qp_QPlogPoct>
    20.290

> <r_qp_QPlogPw>
    12.553

> <r_qp_QPlogPo/w>
     3.326

> <r_qp_QPlogS>
    -4.529

> <r_qp_CIQPlogS>
    -3.879

> <r_qp_QPlogHERG>
    -3.744

> <r_qp_QPPCaco>
  1832.563

> <r_qp_QPlogBB>
    -0.321

> <r_qp_QPPMDCK>
  1441.547

> <r_qp_QPlogKp>
    -1.571

> <r_qp_IP(eV)>
     8.529

> <r_qp_EA(eV)>
     0.530

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.163

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
    20.938

> <r_qp_PSA>
    81.597

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.271156014717513

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,37686306
                    3D
 Structure written by MMmdl.
 56 58  0  0  1  0            999 V2000
    3.5212   -4.3896    1.7354 C   0  0  0  0  0  0
    3.0822   -3.4378    0.8085 C   0  0  0  0  0  0
    2.4653   -2.2151    1.1956 C   0  0  0  0  0  0
    2.3029   -1.9587    2.5688 C   0  0  0  0  0  0
    2.7365   -2.9038    3.4962 C   0  0  0  0  0  0
    3.3310   -4.0930    3.0847 C   0  0  0  0  0  0
    2.1382   -1.4834   -0.0046 C   0  0  0  0  0  0
    2.5650   -2.2786   -1.0792 C   0  0  0  0  0  0
    3.1328   -3.4251   -0.5633 N   0  0  0  0  0  0
    2.5360   -1.9885   -2.4992 C   0  0  0  0  0  0
    2.6387   -3.0667   -3.3032 N   0  0  0  0  0  0
    2.4155   -0.8379   -2.9208 O   0  0  0  0  0  0
    2.5848   -3.0496   -4.7665 C   0  0  0  0  0  0
    3.2019   -4.3157   -5.4091 C   0  0  0  0  0  0
    3.1286   -4.3281   -6.9487 C   0  0  0  0  0  0
    1.7073   -4.0541   -7.4654 C   0  0  0  0  0  0
    1.1534   -2.7355   -6.9018 C   0  0  0  0  0  0
    1.1961   -2.6924   -5.3617 C   0  0  0  0  0  0
    3.9891   -5.3140    1.4300 H   0  0  0  0  0  0
    1.8486   -1.0407    2.9106 H   0  0  0  0  0  0
    2.6113   -2.7099    4.5515 H   0  0  0  0  0  0
    3.6565   -4.8030    3.8310 H   0  0  0  0  0  0
    3.5306   -4.1371   -1.1584 H   0  0  0  0  0  0
    2.6574   -3.9811   -2.8765 H   0  0  0  0  0  0
    3.2481   -2.2411   -5.0856 H   0  0  0  0  0  0
    4.2416   -4.4283   -5.0982 H   0  0  0  0  0  0
    2.6656   -5.1931   -5.0438 H   0  0  0  0  0  0
    3.8101   -3.5758   -7.3490 H   0  0  0  0  0  0
    3.4821   -5.2875   -7.3285 H   0  0  0  0  0  0
    1.7084   -4.0208   -8.5555 H   0  0  0  0  0  0
    1.0496   -4.8785   -7.1854 H   0  0  0  0  0  0
    1.7320   -1.9010   -7.3008 H   0  0  0  0  0  0
    0.1301   -2.5855   -7.2477 H   0  0  0  0  0  0
    0.4597   -3.4043   -4.9852 H   0  0  0  0  0  0
    0.8786   -1.7042   -5.0263 H   0  0  0  0  0  0
   -2.0899   -0.6784   -1.7165 N   0  3  0  0  0  0
   -0.5687   -0.7353   -1.4878 C   0  0  0  0  0  0
   -0.1031   -0.1381   -0.1150 C   0  0  2  0  0  0
    1.4603   -0.1132   -0.0220 C   0  0  0  0  0  0
   -0.6972   -0.9520    1.0661 C   0  0  0  0  0  0
   -0.6191    1.2267    0.0985 N   0  0  0  0  0  0
   -0.2234    2.2531   -0.8615 C   0  0  0  0  0  0
   -2.3241   -1.0671   -2.6185 H   0  0  0  0  0  0
   -0.3323   -1.7949   -1.5869 H   0  0  0  0  0  0
   -0.1583   -0.2023   -2.3455 H   0  0  0  0  0  0
    1.7620    0.4371    0.8712 H   0  0  0  0  0  0
    1.8691    0.4751   -0.8418 H   0  0  0  0  0  0
   -0.4496   -2.0115    0.9925 H   0  0  0  0  0  0
   -1.7856   -0.8854    1.1090 H   0  0  0  0  0  0
   -0.3319   -0.5930    2.0294 H   0  0  0  0  0  0
   -0.4073    1.5332    1.0381 H   0  0  0  0  0  0
   -0.6881    3.1989   -0.5825 H   0  0  0  0  0  0
   -0.5530    2.0130   -1.8721 H   0  0  0  0  0  0
    0.8538    2.4168   -0.8656 H   0  0  0  0  0  0
   -2.4032    0.2813   -1.6798 H   0  0  0  0  0  0
   -2.5676   -1.2026   -0.9977 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 55  1  0  0  0
 36 56  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
 41 42  1  0  0  0
 41 51  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
 42 54  1  0  0  0
M  CHG  1  36   1
M  END
> <s_m_entry_id>
7100

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34102.560091705

> <r_psp_Prime_Solv_GB>
-5269.5540440814

> <r_psp_Prime_Coulomb>
-26424.4137302541

> <r_psp_Prime_vdW>
-4013.87520098405

> <r_psp_Prime_Covalent>
4436.26186359422

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2181.82070744564

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.724415010377

> <r_psp_Prime_Packing>
-58.02596596323

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.883625097206

> <r_psp_Prime_Bond_SGB>
49969.8365482227

> <r_psp_Prime_Angle_Covalent>
2239.70165111325

> <r_psp_Prime_Angle_SGB>
-21652.4123302396

> <r_psp_Prime_Torsion_Covalent>
1728.67658738376

> <r_psp_Prime_NB14_LJ>
4244.27246182673

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25571.2582516023

> <r_psp_Prime_NB14_SGB>
-15626.9788376648

> <r_psp_Prime_NBShort_LJ>
-7842.72463944632

> <r_psp_Prime_NBShort_Lipo>
-2181.82070744564

> <r_psp_Prime_NBShort_Elec>
-53048.7248124375

> <r_psp_Prime_NBShort_SGB>
17993.1650140134

> <r_psp_Prime_NBLong_LJ>
-415.423023364461

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1053.05283058102

> <r_psp_Prime_NBLong_SGB>
-1214.06858605276

> <r_psp_Prime_Self_SGB>
-34739.0958523604

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
24

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NAXShbQ0gzXSkoW0NIMl1bTkgyXSlbTkhdW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_epik_Ionization_Penalty>
  0.2436

> <r_epik_Ionization_Penalty_Charging>
  0.0035

> <r_epik_Ionization_Penalty_Neutral>
  0.2401

> <r_epik_State_Penalty>
  0.4892

> <r_epik_Charging_Adjusted_Penalty>
0.49275486519236

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
37.665445

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,37686306-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2112

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-5.58301304406323

> <r_i_glide_ligand_efficiency>
-0.223320521762529

> <r_i_glide_ligand_efficiency_sa>
-0.652993166239953

> <r_i_glide_ligand_efficiency_ln>
-1.32334140084288

> <r_i_glide_gscore>
-6.07221304406323

> <r_i_glide_evdw>
-19.4931259155273

> <r_i_glide_ecoul>
0.0824904665350914

> <r_i_glide_energy>
-19.4106354489923

> <r_i_glide_einternal>
6.88754034042358

> <r_i_glide_emodel>
-17.8082397465823

> <i_i_glide_confnum>
236

> <i_i_glide_posenum>
253

> <r_i_glide_eff_state_penalty>
0.4892

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
37686306

> <s_rge_R1_s_m_title>
37686306

> <s_rge_R1_s_m_entry_id>
17726

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.884

> <s_rge_R1_s_m_smiles>
[*]CC(C)(CN)NC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
728

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
884

> <r_rge_R1_r_sd_MW>
102.1781

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
38.05

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.4623

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NCC(C)(C)NC

> <i_rge_R1_i_sd_canvasUID>
825

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NCC(C)(C)NC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
bf0cead0d4cd87b1d3c5c23810499d63e25dc57d79edffd66c800f43

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-11.5705635783524

> <r_psp_MMGBSA_dG_Bind_Coulomb>
52.540036094997

> <r_psp_MMGBSA_dG_Bind_Covalent>
17.8247748357744

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.626809927196405

> <r_psp_MMGBSA_dG_Bind_Lipo>
-28.7655774106593

> <r_psp_MMGBSA_dG_Bind_Packing>
-2.18132353602111

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-45.0507601482168

> <r_psp_MMGBSA_dG_Bind_vdW>
-5.31090348695489

> <r_psp_Lig_Strain_Energy>
25.8482660189275

> <r_psp_Lig_Strain_Coulomb>
-0.594860349175573

> <r_psp_Lig_Strain_Covalent>
17.8249757038863

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.12630186551077

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.324246530931873

> <r_psp_Lig_Strain_vdW>
8.42020599879568

> <r_psp_Ligand_Energy>
4.26151260718638

> <r_psp_Ligand_Coulomb>
-18.037952406143

> <r_psp_Ligand_Covalent>
28.0305629370363

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.53049769750489

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-17.9515035705933

> <r_psp_Ligand_vdW>
14.7509033443913

> <r_psp_Complex_Energy>
-34102.560091705

> <r_psp_Complex_Coulomb>
-26424.4137302541

> <r_psp_Complex_Covalent>
4436.26186359422

> <r_psp_Complex_Hbond>
-550.724415010377

> <r_psp_Complex_Lipo>
-2181.82070744564

> <r_psp_Complex_Packing>
-58.02596596323

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5269.5540440814

> <r_psp_Complex_vdW>
-4013.87520098405

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-37.4188295972344

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
53.1348964441313

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.626809927196177

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-28.6392755451434

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-2.18132353602116

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-45.3750066791472

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-13.731109485755

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-0.462822543134098

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-0.694233814701147

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-2.74257030987963

> <r_i_glide_lipo>
-4.20503303317928

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.69245049999701

> <r_i_glide_erotb>
0.804167228627671

> <r_i_glide_esite>
-0.0166140137185042

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2468

> <i_qp_#stars>
0

> <i_qp_#amine>
2

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   342.483

> <r_qp_dipole>
     5.424

> <r_qp_SASA>
   645.127

> <r_qp_FOSA>
   374.812

> <r_qp_FISA>
   110.092

> <r_qp_PISA>
   160.223

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1162.271

> <r_qp_donorHB>
     5.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0253127

> <r_qp_ACxDN^.5/SA>
   0.0155974

> <r_qp_glob>
   0.8286889

> <r_qp_QPpolrz>
    37.396

> <r_qp_QPlogPC16>
    12.053

> <r_qp_QPlogPoct>
    22.004

> <r_qp_QPlogPw>
    13.322

> <r_qp_QPlogPo/w>
     2.250

> <r_qp_QPlogS>
    -2.059

> <r_qp_CIQPlogS>
    -2.363

> <r_qp_QPlogHERG>
    -6.520

> <r_qp_QPPCaco>
    55.679

> <r_qp_QPlogBB>
    -0.130

> <r_qp_QPPMDCK>
    26.690

> <r_qp_QPlogKp>
    -6.437

> <r_qp_IP(eV)>
     8.424

> <r_qp_EA(eV)>
     0.488

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.243

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    71.366

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    82.933

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00109333779904841

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,37686306
                    3D
 Structure written by MMmdl.
 56 58  0  0  1  0            999 V2000
    3.4883   -4.3879    1.7464 C   0  0  0  0  0  0
    3.0693   -3.4334    0.8130 C   0  0  0  0  0  0
    2.4607   -2.2037    1.1912 C   0  0  0  0  0  0
    2.2851   -1.9432    2.5621 C   0  0  0  0  0  0
    2.6987   -2.8914    3.4959 C   0  0  0  0  0  0
    3.2861   -4.0870    3.0930 C   0  0  0  0  0  0
    2.1532   -1.4713   -0.0140 C   0  0  0  0  0  0
    2.5856   -2.2723   -1.0816 C   0  0  0  0  0  0
    3.1357   -3.4238   -0.5584 N   0  0  0  0  0  0
    2.5848   -1.9818   -2.5009 C   0  0  0  0  0  0
    2.6304   -3.0651   -3.3030 N   0  0  0  0  0  0
    2.5424   -0.8257   -2.9228 O   0  0  0  0  0  0
    2.6027   -3.0462   -4.7671 C   0  0  0  0  0  0
    3.1390   -4.3542   -5.3983 C   0  0  0  0  0  0
    3.0926   -4.3631   -6.9390 C   0  0  0  0  0  0
    1.7040   -3.9884   -7.4816 C   0  0  0  0  0  0
    1.2387   -2.6316   -6.9295 C   0  0  0  0  0  0
    1.2548   -2.5899   -5.3888 C   0  0  0  0  0  0
    3.9508   -5.3174    1.4480 H   0  0  0  0  0  0
    1.8373   -1.0197    2.8971 H   0  0  0  0  0  0
    2.5642   -2.6949    4.5496 H   0  0  0  0  0  0
    3.5975   -4.7986    3.8441 H   0  0  0  0  0  0
    3.5341   -4.1396   -1.1488 H   0  0  0  0  0  0
    2.5751   -3.9779   -2.8761 H   0  0  0  0  0  0
    3.3285   -2.2883   -5.0737 H   0  0  0  0  0  0
    4.1624   -4.5401   -5.0686 H   0  0  0  0  0  0
    2.5352   -5.1910   -5.0427 H   0  0  0  0  0  0
    3.8330   -3.6609   -7.3260 H   0  0  0  0  0  0
    3.3843   -5.3455   -7.3130 H   0  0  0  0  0  0
    1.7262   -3.9576   -8.5715 H   0  0  0  0  0  0
    0.9828   -4.7617   -7.2125 H   0  0  0  0  0  0
    1.8854   -1.8429   -7.3174 H   0  0  0  0  0  0
    0.2362   -2.4065   -7.2953 H   0  0  0  0  0  0
    0.4609   -3.2452   -5.0269 H   0  0  0  0  0  0
    1.0032   -1.5809   -5.0597 H   0  0  0  0  0  0
   -2.2083   -0.9379    1.1281 N   0  3  0  0  0  0
   -0.6686   -0.9169    1.0708 C   0  0  0  0  0  0
   -0.0782   -0.1153   -0.1395 C   0  0  1  0  0  0
    1.4848   -0.0967   -0.0461 C   0  0  0  0  0  0
   -0.5511   -0.7313   -1.4878 C   0  0  0  0  0  0
   -0.5668    1.2729   -0.0223 N   0  0  0  0  0  0
   -0.2385    2.2046   -1.0985 C   0  0  0  0  0  0
   -2.5230   -1.4618    1.9321 H   0  0  0  0  0  0
   -0.3784   -0.5003    2.0362 H   0  0  0  0  0  0
   -0.4063   -1.9749    1.0464 H   0  0  0  0  0  0
    1.7873    0.4614    0.8417 H   0  0  0  0  0  0
    1.9010    0.4798   -0.8703 H   0  0  0  0  0  0
   -0.3652   -1.8052   -1.5245 H   0  0  0  0  0  0
   -0.0443   -0.2840   -2.3431 H   0  0  0  0  0  0
   -1.6197   -0.5864   -1.6508 H   0  0  0  0  0  0
   -0.2656    1.6676    0.8578 H   0  0  0  0  0  0
   -0.6495    3.1849   -0.8572 H   0  0  0  0  0  0
   -0.6757    1.8970   -2.0484 H   0  0  0  0  0  0
    0.8362    2.3314   -1.2232 H   0  0  0  0  0  0
   -2.5794   -1.3648    0.2914 H   0  0  0  0  0  0
   -2.5602    0.0069    1.1921 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 55  1  0  0  0
 36 56  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
 41 42  1  0  0  0
 41 51  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
 42 54  1  0  0  0
M  CHG  1  36   1
M  END
> <s_m_entry_id>
7098

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34117.70867541

> <r_psp_Prime_Solv_GB>
-5258.54698005063

> <r_psp_Prime_Coulomb>
-26443.7115218843

> <r_psp_Prime_vdW>
-4016.87770739395

> <r_psp_Prime_Covalent>
4432.64740463984

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2181.85002566557

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.746162856284

> <r_psp_Prime_Packing>
-58.2157906387161

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.770760712507

> <r_psp_Prime_Bond_SGB>
49969.6349353703

> <r_psp_Prime_Angle_Covalent>
2239.21386537169

> <r_psp_Prime_Angle_SGB>
-21651.6687913454

> <r_psp_Prime_Torsion_Covalent>
1725.66277855565

> <r_psp_Prime_NB14_LJ>
4243.45696341121

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25562.9432619067

> <r_psp_Prime_NB14_SGB>
-15624.3986405646

> <r_psp_Prime_NBShort_LJ>
-7845.13786820866

> <r_psp_Prime_NBShort_Lipo>
-2181.85002566557

> <r_psp_Prime_NBShort_Elec>
-53059.8498883697

> <r_psp_Prime_NBShort_SGB>
17999.6311837424

> <r_psp_Prime_NBLong_LJ>
-415.196802596504

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1053.19510457862

> <r_psp_Prime_NBLong_SGB>
-1211.83927425862

> <r_psp_Prime_Self_SGB>
-34739.9063929946

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
22

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NAQF0oW0NIM10pKFtDSDJdW05IMl0pW05IXVtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_epik_Ionization_Penalty>
  0.2436

> <r_epik_Ionization_Penalty_Charging>
  0.0035

> <r_epik_Ionization_Penalty_Neutral>
  0.2401

> <r_epik_State_Penalty>
  0.4892

> <r_epik_Charging_Adjusted_Penalty>
0.49275486519236

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
38.796208

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,37686306-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2111

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-5.58296277300839

> <r_i_glide_ligand_efficiency>
-0.223318510920336

> <r_i_glide_ligand_efficiency_sa>
-0.652987286501717

> <r_i_glide_ligand_efficiency_ln>
-1.32332948509638

> <r_i_glide_gscore>
-6.07216277300839

> <r_i_glide_evdw>
-25.6673851013184

> <r_i_glide_ecoul>
0.108993873000145

> <r_i_glide_energy>
-25.5583912283182

> <r_i_glide_einternal>
8.18813228607178

> <r_i_glide_emodel>
-26.7223564901164

> <i_i_glide_confnum>
2

> <i_i_glide_posenum>
220

> <r_i_glide_eff_state_penalty>
0.4892

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
37686306

> <s_rge_R1_s_m_title>
37686306

> <s_rge_R1_s_m_entry_id>
17726

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.884

> <s_rge_R1_s_m_smiles>
[*]CC(C)(CN)NC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
728

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
884

> <r_rge_R1_r_sd_MW>
102.1781

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
38.05

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.4623

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NCC(C)(C)NC

> <i_rge_R1_i_sd_canvasUID>
825

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NCC(C)(C)NC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
4c18c2564d99cc5b6bf3f7b4abe27b7ff2a42d4813384bd933114559

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-19.4498171353989

> <r_psp_MMGBSA_dG_Bind_Coulomb>
39.6938216585004

> <r_psp_MMGBSA_dG_Bind_Covalent>
14.9023894863813

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.64855777310288

> <r_psp_MMGBSA_dG_Bind_Lipo>
-28.6502924988567

> <r_psp_MMGBSA_dG_Bind_Packing>
-2.3711482115072

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-34.7027939602694

> <r_psp_MMGBSA_dG_Bind_vdW>
-7.67323583646248

> <r_psp_Lig_Strain_Energy>
24.5778606646329

> <r_psp_Lig_Strain_Coulomb>
-0.0707279907154685

> <r_psp_Lig_Strain_Covalent>
14.9025903544932

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.193628889402988

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.387922545672893

> <r_psp_Lig_Strain_vdW>
9.55170464458518

> <r_psp_Ligand_Energy>
-3.00781754076971

> <r_psp_Ligand_Coulomb>
-24.4895295998144

> <r_psp_Ligand_Covalent>
27.3384893320503

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.67510082923172

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-17.2924057277728

> <r_psp_Ligand_vdW>
14.1107292839989

> <r_psp_Complex_Energy>
-34117.70867541

> <r_psp_Complex_Coulomb>
-26443.7115218843

> <r_psp_Complex_Covalent>
4432.64740463984

> <r_psp_Complex_Hbond>
-550.746162856284

> <r_psp_Complex_Lipo>
-2181.85002566557

> <r_psp_Complex_Packing>
-58.2157906387161

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5258.54698005063

> <r_psp_Complex_vdW>
-4016.87770739395

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-44.0276777999825

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
39.764549649175

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.648557773102652

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-28.4566636094487

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-2.37114821150725

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-35.0907165059407

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-17.2249404810523

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-0.777992685415957

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.16698902812394

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-4.61018952507485

> <r_i_glide_lipo>
-3.95558837134728

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.58247060431863

> <r_i_glide_erotb>
0.804167228627671

> <r_i_glide_esite>
-0.0712508518542516

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2469

> <i_qp_#stars>
0

> <i_qp_#amine>
2

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   342.483

> <r_qp_dipole>
     5.321

> <r_qp_SASA>
   646.645

> <r_qp_FOSA>
   370.320

> <r_qp_FISA>
   116.212

> <r_qp_PISA>
   160.112

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1164.725

> <r_qp_donorHB>
     5.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0243049

> <r_qp_ACxDN^.5/SA>
   0.0155608

> <r_qp_glob>
   0.8279072

> <r_qp_QPpolrz>
    37.493

> <r_qp_QPlogPC16>
    12.118

> <r_qp_QPlogPoct>
    22.052

> <r_qp_QPlogPw>
    13.366

> <r_qp_QPlogPo/w>
     2.222

> <r_qp_QPlogS>
    -2.084

> <r_qp_CIQPlogS>
    -2.363

> <r_qp_QPlogHERG>
    -6.533

> <r_qp_QPPCaco>
    48.715

> <r_qp_QPlogBB>
    -0.192

> <r_qp_QPPMDCK>
    23.101

> <r_qp_QPlogKp>
    -6.550

> <r_qp_IP(eV)>
     8.409

> <r_qp_EA(eV)>
     0.469

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.249

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    70.163

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    83.926

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000795188596002056

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,37686306
                    3D
 Structure written by MMmdl.
 56 58  0  0  1  0            999 V2000
    3.7208   -4.4400   -0.5927 C   0  0  0  0  0  0
    3.2367   -3.1746   -0.9430 C   0  0  0  0  0  0
    2.6131   -2.3022   -0.0039 C   0  0  0  0  0  0
    2.4918   -2.7407    1.3285 C   0  0  0  0  0  0
    2.9727   -3.9999    1.6805 C   0  0  0  0  0  0
    3.5724   -4.8290    0.7380 C   0  0  0  0  0  0
    2.2409   -1.1027   -0.7218 C   0  0  0  0  0  0
    2.6480   -1.2731   -2.0505 C   0  0  0  0  0  0
    3.2438   -2.5134   -2.1489 N   0  0  0  0  0  0
    2.5634   -0.3327   -3.1524 C   0  0  0  0  0  0
    2.7860   -0.8569   -4.3750 N   0  0  0  0  0  0
    2.2812    0.8519   -2.9620 O   0  0  0  0  0  0
    2.7596   -0.1170   -5.6388 C   0  0  0  0  0  0
    3.9182    0.8987   -5.8285 C   0  0  0  0  0  0
    3.8865    1.6260   -7.1874 C   0  0  0  0  0  0
    3.7662    0.6509   -8.3697 C   0  0  0  0  0  0
    2.5452   -0.2696   -8.2110 C   0  0  0  0  0  0
    2.5588   -1.0316   -6.8713 C   0  0  0  0  0  0
    4.1914   -5.0930   -1.3128 H   0  0  0  0  0  0
    2.0311   -2.1180    2.0801 H   0  0  0  0  0  0
    2.8789   -4.3384    2.7021 H   0  0  0  0  0  0
    3.9342   -5.7990    1.0467 H   0  0  0  0  0  0
    3.6309   -2.8512   -3.0181 H   0  0  0  0  0  0
    3.0804   -1.8202   -4.4378 H   0  0  0  0  0  0
    1.8516    0.4915   -5.6117 H   0  0  0  0  0  0
    3.9108    1.6418   -5.0299 H   0  0  0  0  0  0
    4.8678    0.3663   -5.7541 H   0  0  0  0  0  0
    3.0444    2.3196   -7.2048 H   0  0  0  0  0  0
    4.7827    2.2375   -7.3009 H   0  0  0  0  0  0
    3.6923    1.2083   -9.3043 H   0  0  0  0  0  0
    4.6731    0.0484   -8.4431 H   0  0  0  0  0  0
    1.6332    0.3259   -8.2788 H   0  0  0  0  0  0
    2.5057   -0.9783   -9.0392 H   0  0  0  0  0  0
    3.3732   -1.7574   -6.9084 H   0  0  0  0  0  0
    1.6329   -1.6005   -6.7720 H   0  0  0  0  0  0
   -1.8466    1.8116    0.0278 N   0  3  0  0  0  0
   -0.3249    1.5793    0.0590 C   0  0  0  0  0  0
    0.1191    0.0735   -0.0573 C   0  0  0  0  0  0
   -0.3937   -0.7346    1.1662 C   0  0  0  0  0  0
   -0.5423   -0.5418   -1.3335 C   0  0  0  0  0  0
    1.6056   -0.0115   -0.1504 N   0  0  0  0  0  0
    2.3869    0.6602    0.8943 C   0  0  0  0  0  0
   -2.0501    2.7980    0.1035 H   0  0  0  0  0  0
    0.0502    2.1913   -0.7629 H   0  0  0  0  0  0
   -0.0566    2.0437    1.0075 H   0  0  0  0  0  0
   -1.4794   -0.6962    1.2592 H   0  0  0  0  0  0
    0.0206   -0.3610    2.1033 H   0  0  0  0  0  0
   -0.1316   -1.7897    1.0887 H   0  0  0  0  0  0
   -1.6307   -0.5555   -1.2774 H   0  0  0  0  0  0
   -0.2476   -1.5803   -1.4905 H   0  0  0  0  0  0
   -0.2745    0.0129   -2.2333 H   0  0  0  0  0  0
    3.3986    0.8810    0.5506 H   0  0  0  0  0  0
    2.3919    0.0952    1.8257 H   0  0  0  0  0  0
    1.9700    1.6275    1.1599 H   0  0  0  0  0  0
   -2.2876    1.3266    0.7960 H   0  0  0  0  0  0
   -2.2302    1.4655   -0.8400 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 55  1  0  0  0
 36 56  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
 40 51  1  0  0  0
 41 42  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
 42 54  1  0  0  0
M  CHG  1  36   1
M  END
> <s_m_entry_id>
7159

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34113.5050013345

> <r_psp_Prime_Solv_GB>
-5260.07214964335

> <r_psp_Prime_Coulomb>
-26425.0880184213

> <r_psp_Prime_vdW>
-4033.03345969001

> <r_psp_Prime_Covalent>
4431.10786657271

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2180.05637009977

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.110336065211

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
472.673801833706

> <r_psp_Prime_Bond_SGB>
49969.6873698573

> <r_psp_Prime_Angle_Covalent>
2229.90679470069

> <r_psp_Prime_Angle_SGB>
-21657.3182693999

> <r_psp_Prime_Torsion_Covalent>
1728.52727003831

> <r_psp_Prime_NB14_LJ>
4244.88469122618

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25555.5385527128

> <r_psp_Prime_NB14_SGB>
-15620.5453763582

> <r_psp_Prime_NBShort_LJ>
-7863.10282092946

> <r_psp_Prime_NBShort_Lipo>
-2180.05637009977

> <r_psp_Prime_NBShort_Elec>
-53036.3947663373

> <r_psp_Prime_NBShort_SGB>
17995.9012380567

> <r_psp_Prime_NBLong_LJ>
-414.815329986722

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1055.76819520316

> <r_psp_Prime_NBLong_SGB>
-1207.6265627168

> <r_psp_Prime_Self_SGB>
-34740.1705490825

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
83

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oW0NIM10pQyhbQ0gzXSkoW0NIM10pW0NIMl1bTkgyXSljKFtuSF0yKUMoPU8pW05IXVtDSF0zW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTM=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0006

> <r_epik_Ionization_Penalty_Charging>
  0.0006

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.000550846538513502

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
46.660007

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,37686306-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2113

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.5268095908546

> <r_i_glide_ligand_efficiency>
-0.341072383634184

> <r_i_glide_ligand_efficiency_sa>
-0.997301698690835

> <r_i_glide_ligand_efficiency_ln>
-2.02110940089615

> <r_i_glide_gscore>
-8.5268095908546

> <r_i_glide_evdw>
-33.1278953552246

> <r_i_glide_ecoul>
-0.454536288976669

> <r_i_glide_energy>
-33.5824316442013

> <r_i_glide_einternal>
8.12267971038818

> <r_i_glide_emodel>
-45.4115821790013

> <i_i_glide_confnum>
216

> <i_i_glide_posenum>
232

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
37686306

> <s_rge_R1_s_m_title>
37686306

> <s_rge_R1_s_m_entry_id>
17727

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.884

> <s_rge_R1_s_m_smiles>
[*]N(C)C(C)(C)CN

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
728

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
884

> <r_rge_R1_r_sd_MW>
102.1781

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
38.05

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.4623

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NCC(C)(C)NC

> <i_rge_R1_i_sd_canvasUID>
825

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NCC(C)(C)NC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
e90a345b618a47822cf105b500ae4d761d84a46be13e171e9303d9ae

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-30.9522051762906

> <r_psp_MMGBSA_dG_Bind_Coulomb>
47.8186001037357

> <r_psp_MMGBSA_dG_Bind_Covalent>
7.25690681215383

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.012730982030007

> <r_psp_MMGBSA_dG_Bind_Lipo>
-27.1484382196563

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-32.9650284032787

> <r_psp_MMGBSA_dG_Bind_vdW>
-25.9015144871205

> <r_psp_Lig_Strain_Energy>
20.8617875986596

> <r_psp_Lig_Strain_Coulomb>
0.415664000849723

> <r_psp_Lig_Strain_Covalent>
7.25710768026592

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.246492737932338

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.147338706055734

> <r_psp_Lig_Strain_vdW>
12.7951844735559

> <r_psp_Ligand_Energy>
12.698244575615

> <r_psp_Ligand_Coulomb>
-13.9908045820114

> <r_psp_Ligand_Covalent>
33.4444339391428

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.38329954263169

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-20.5553408774859

> <r_psp_Ligand_vdW>
16.1832556386012

> <r_psp_Complex_Energy>
-34113.5050013345

> <r_psp_Complex_Coulomb>
-26425.0880184213

> <r_psp_Complex_Covalent>
4431.10786657271

> <r_psp_Complex_Hbond>
-550.110336065211

> <r_psp_Complex_Lipo>
-2180.05637009977

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5260.07214964335

> <r_psp_Complex_vdW>
-4033.03345969001

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-51.8139927748998

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
47.4029361028443

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0127309820297796

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-27.3949309575837

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-33.1123671093328

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-38.6966989606808

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.23808820705162

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.85713231057744

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-7.33660018952028

> <r_i_glide_lipo>
-5.17390074384502

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.43250086452952

> <r_i_glide_erotb>
0.804167228627671

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1029

> <i_qp_#stars>
0

> <i_qp_#amine>
2

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   342.483

> <r_qp_dipole>
     7.208

> <r_qp_SASA>
   647.685

> <r_qp_FOSA>
   408.912

> <r_qp_FISA>
    90.123

> <r_qp_PISA>
   148.650

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1167.320

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0445126

> <r_qp_ACxDN^.5/SA>
   0.0138956

> <r_qp_glob>
   0.8278044

> <r_qp_QPpolrz>
    38.129

> <r_qp_QPlogPC16>
    11.651

> <r_qp_QPlogPoct>
    20.984

> <r_qp_QPlogPw>
    11.869

> <r_qp_QPlogPo/w>
     2.632

> <r_qp_QPlogS>
    -2.501

> <r_qp_CIQPlogS>
    -2.493

> <r_qp_QPlogHERG>
    -6.480

> <r_qp_QPPCaco>
    86.111

> <r_qp_QPlogBB>
     0.122

> <r_qp_QPPMDCK>
    42.760

> <r_qp_QPlogKp>
    -6.206

> <r_qp_IP(eV)>
     8.154

> <r_qp_EA(eV)>
     0.456

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.412

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    76.992

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    74.672

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000671790682328652

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,37686306
                    3D
 Structure written by MMmdl.
 56 58  0  0  1  0            999 V2000
    3.0368   -2.0723    4.8805 C   0  0  0  0  0  0
    3.2271   -1.4607    3.6366 C   0  0  0  0  0  0
    2.4750   -0.3290    3.2146 C   0  0  0  0  0  0
    1.5085    0.1938    4.0922 C   0  0  0  0  0  0
    1.3149   -0.4121    5.3322 C   0  0  0  0  0  0
    2.0635   -1.5216    5.7138 C   0  0  0  0  0  0
    2.9178    0.0247    1.8891 C   0  0  0  0  0  0
    3.9368   -0.8788    1.5532 C   0  0  0  0  0  0
    4.0922   -1.7526    2.6105 N   0  0  0  0  0  0
    4.7306   -0.9434    0.3383 C   0  0  0  0  0  0
    5.6115   -1.9635    0.2771 N   0  0  0  0  0  0
    4.5826   -0.1253   -0.5706 O   0  0  0  0  0  0
    6.5233   -2.2451   -0.8342 C   0  0  0  0  0  0
    7.6540   -1.2007   -1.0387 C   0  0  0  0  0  0
    8.6270   -1.5573   -2.1801 C   0  0  0  0  0  0
    9.1727   -2.9890   -2.0572 C   0  0  0  0  0  0
    8.0302   -4.0138   -1.9736 C   0  0  0  0  0  0
    7.0484   -3.7014   -0.8270 C   0  0  0  0  0  0
    3.6128   -2.9318    5.1912 H   0  0  0  0  0  0
    0.9176    1.0543    3.8168 H   0  0  0  0  0  0
    0.5722   -0.0152    6.0091 H   0  0  0  0  0  0
    1.8867   -1.9663    6.6824 H   0  0  0  0  0  0
    4.7728   -2.4980    2.5907 H   0  0  0  0  0  0
    5.7386   -2.5341    1.0995 H   0  0  0  0  0  0
    5.9177   -2.1878   -1.7425 H   0  0  0  0  0  0
    7.2333   -0.2129   -1.2302 H   0  0  0  0  0  0
    8.2323   -1.1237   -0.1165 H   0  0  0  0  0  0
    8.1140   -1.4477   -3.1370 H   0  0  0  0  0  0
    9.4532   -0.8455   -2.1980 H   0  0  0  0  0  0
    9.8145   -3.2168   -2.9091 H   0  0  0  0  0  0
    9.8030   -3.0676   -1.1699 H   0  0  0  0  0  0
    7.4869   -4.0272   -2.9198 H   0  0  0  0  0  0
    8.4404   -5.0165   -1.8471 H   0  0  0  0  0  0
    7.5693   -3.8831    0.1146 H   0  0  0  0  0  0
    6.2140   -4.4033   -0.8677 H   0  0  0  0  0  0
   -0.9362    2.2012    0.4043 N   0  3  0  0  0  0
   -0.6712    0.7216    0.7367 C   0  0  0  0  0  0
    0.4216    0.0566   -0.1627 C   0  0  0  0  0  0
    0.6436   -1.4056    0.2936 C   0  0  0  0  0  0
   -0.0234    0.0229   -1.6469 C   0  0  0  0  0  0
    1.6934    0.8035   -0.1691 N   0  0  0  0  0  0
    2.3587    1.1843    1.0798 C   0  0  0  0  0  0
   -1.6394    2.5796    1.0224 H   0  0  0  0  0  0
   -0.4024    0.7313    1.7929 H   0  0  0  0  0  0
   -1.6466    0.2456    0.6297 H   0  0  0  0  0  0
   -0.2149   -2.0321    0.0481 H   0  0  0  0  0  0
    0.7923   -1.4908    1.3686 H   0  0  0  0  0  0
    1.5116   -1.8542   -0.1925 H   0  0  0  0  0  0
   -0.9900   -0.4687   -1.7651 H   0  0  0  0  0  0
    0.6943   -0.5127   -2.2713 H   0  0  0  0  0  0
   -0.1150    1.0227   -2.0745 H   0  0  0  0  0  0
    2.3600    0.3776   -0.7994 H   0  0  0  0  0  0
    1.6925    1.8092    1.6735 H   0  0  0  0  0  0
    3.1794    1.8458    0.8015 H   0  0  0  0  0  0
   -1.2539    2.2897   -0.5502 H   0  0  0  0  0  0
   -0.0833    2.7320    0.5115 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 55  1  0  0  0
 36 56  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
 40 51  1  0  0  0
 41 42  1  0  0  0
 41 52  1  0  0  0
 42 53  1  0  0  0
 42 54  1  0  0  0
M  CHG  1  36   1
M  END
> <s_m_entry_id>
7110

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34161.0806024939

> <r_psp_Prime_Solv_GB>
-5247.14972046197

> <r_psp_Prime_Coulomb>
-26470.6856328522

> <r_psp_Prime_vdW>
-4048.53421389951

> <r_psp_Prime_Covalent>
4429.48789263825

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.73746026546

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.20893366545

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.561878358816

> <r_psp_Prime_Bond_SGB>
49985.5823484588

> <r_psp_Prime_Angle_Covalent>
2229.53117115693

> <r_psp_Prime_Angle_SGB>
-21670.7739997002

> <r_psp_Prime_Torsion_Covalent>
1732.3948431225

> <r_psp_Prime_NB14_LJ>
4244.91388514151

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25484.7891695317

> <r_psp_Prime_NB14_SGB>
-15605.8431227706

> <r_psp_Prime_NBShort_LJ>
-7878.59193957694

> <r_psp_Prime_NBShort_Lipo>
-2177.73746026546

> <r_psp_Prime_NBShort_Elec>
-53001.6249171644

> <r_psp_Prime_NBShort_SGB>
17989.6052021373

> <r_psp_Prime_NBLong_LJ>
-414.856159464085

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1046.15011478055

> <r_psp_Prime_NBLong_SGB>
-1195.66227628389

> <r_psp_Prime_Self_SGB>
-34750.0578723034

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
34

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW05IXUMoW0NIM10pKFtDSDNdKVtDSDJdW05IMl0pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_epik_Ionization_Penalty>
  0.0665

> <r_epik_Ionization_Penalty_Charging>
  0.0027

> <r_epik_Ionization_Penalty_Neutral>
  0.0638

> <r_epik_State_Penalty>
  0.1190

> <r_epik_Charging_Adjusted_Penalty>
0.12167007743323

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
42.038531

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,37686306-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2114

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.4718210412706

> <r_i_glide_ligand_efficiency>
-0.298872841650824

> <r_i_glide_ligand_efficiency_sa>
-0.873909489519426

> <r_i_glide_ligand_efficiency_ln>
-1.77104549918912

> <r_i_glide_gscore>
-7.5908210412706

> <r_i_glide_evdw>
-37.2635078430176

> <r_i_glide_ecoul>
-1.20726943016052

> <r_i_glide_energy>
-38.4707772731781

> <r_i_glide_einternal>
3.26568603515625

> <r_i_glide_emodel>
-48.5695484115606

> <i_i_glide_confnum>
142

> <i_i_glide_posenum>
137

> <r_i_glide_eff_state_penalty>
0.119

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
37686306

> <s_rge_R1_s_m_title>
37686306

> <s_rge_R1_s_m_entry_id>
17728

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.884

> <s_rge_R1_s_m_smiles>
[*]CNC(C)(C)CN

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
728

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
884

> <r_rge_R1_r_sd_MW>
102.1781

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
38.05

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.4623

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NCC(C)(C)NC

> <i_rge_R1_i_sd_canvasUID>
825

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NCC(C)(C)NC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
cbfc9eeed24c9e1b7167ee67e4bbde7d138c05af4ca78a16be0c08f5

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-42.0830118554804

> <r_psp_MMGBSA_dG_Bind_Coulomb>
39.6892308953356

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.76163905151498

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.111328582268698

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.9323371579248

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-21.4183320076909

> <r_psp_MMGBSA_dG_Bind_vdW>
-40.0718840543632

> <r_psp_Lig_Strain_Energy>
13.5531148725027

> <r_psp_Lig_Strain_Coulomb>
1.44047604891288

> <r_psp_Lig_Strain_Covalent>
5.76183991962871

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0384873220978279

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.656660909299205

> <r_psp_Lig_Strain_vdW>
7.0459471353581

> <r_psp_Ligand_Energy>
-23.7465499046498

> <r_psp_Ligand_Coulomb>
-51.459049804572

> <r_psp_Ligand_Covalent>
33.3197277653228

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.2804907700526

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-19.1796080916892

> <r_psp_Ligand_vdW>
14.8528709963411

> <r_psp_Complex_Energy>
-34161.0806024939

> <r_psp_Complex_Coulomb>
-26470.6856328522

> <r_psp_Complex_Covalent>
4429.48789263825

> <r_psp_Complex_Hbond>
-550.20893366545

> <r_psp_Complex_Lipo>
-2177.73746026546

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5247.14972046197

> <r_psp_Complex_vdW>
-4048.53421389951

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-55.6361267279353

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
38.2487548463832

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.11132858226847

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.893849835822

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-20.7616710983903

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-47.1178311897256

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.68332047421922

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.52498071132883

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.97493493584754

> <r_i_glide_lipo>
-4.75515162224528

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.75640428670357

> <r_i_glide_erotb>
0.965000674353206

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2279

> <i_qp_#stars>
0

> <i_qp_#amine>
2

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   342.483

> <r_qp_dipole>
     7.275

> <r_qp_SASA>
   643.794

> <r_qp_FOSA>
   392.392

> <r_qp_FISA>
    96.865

> <r_qp_PISA>
   154.537

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1161.898

> <r_qp_donorHB>
     5.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0455567

> <r_qp_ACxDN^.5/SA>
   0.0156297

> <r_qp_glob>
   0.8302273

> <r_qp_QPpolrz>
    37.326

> <r_qp_QPlogPC16>
    11.917

> <r_qp_QPlogPoct>
    22.188

> <r_qp_QPlogPw>
    13.190

> <r_qp_QPlogPo/w>
     2.334

> <r_qp_QPlogS>
    -2.037

> <r_qp_CIQPlogS>
    -2.363

> <r_qp_QPlogHERG>
    -6.468

> <r_qp_QPPCaco>
    74.324

> <r_qp_QPlogBB>
     0.002

> <r_qp_QPPMDCK>
    36.470

> <r_qp_QPlogKp>
    -6.213

> <r_qp_IP(eV)>
     8.501

> <r_qp_EA(eV)>
     0.567

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.244

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    74.102

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    83.606

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00192549965392488

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,37717655
                    3D
 Structure written by MMmdl.
 50 52  0  0  1  0            999 V2000
   -3.4468   -1.3205    0.1420 C   0  0  0  0  0  0
   -2.2979   -0.5252    0.0665 C   0  0  0  0  0  0
   -0.9885   -1.0803   -0.0011 C   0  0  0  0  0  0
   -0.8501   -2.4792    0.0082 C   0  0  0  0  0  0
   -1.9925   -3.2734    0.0851 C   0  0  0  0  0  0
   -3.2608   -2.7031    0.1505 C   0  0  0  0  0  0
   -0.0694    0.0273   -0.0700 C   0  0  0  0  0  0
   -0.8202    1.2119   -0.0271 C   0  0  0  0  0  0
   -2.1471    0.8439    0.0355 N   0  0  0  0  0  0
   -0.4244    2.6033   -0.1049 C   0  0  0  0  0  0
    0.8976    2.8237    0.0185 N   0  0  0  0  0  0
   -1.2562    3.5014   -0.2521 O   0  0  0  0  0  0
    1.5683    4.1222   -0.0429 C   0  0  0  0  0  0
    2.9840    4.0929    0.5825 C   0  0  0  0  0  0
    3.7255    5.4419    0.5022 C   0  0  0  0  0  0
    3.7371    6.0158   -0.9238 C   0  0  0  0  0  0
    2.3115    6.1410   -1.4850 C   0  0  0  0  0  0
    1.5444    4.8049   -1.4369 C   0  0  0  0  0  0
   -4.4372   -0.8923    0.1915 H   0  0  0  0  0  0
    0.1267   -2.9375   -0.0402 H   0  0  0  0  0  0
   -1.8929   -4.3489    0.0937 H   0  0  0  0  0  0
   -4.1242   -3.3498    0.2088 H   0  0  0  0  0  0
   -2.8853    1.5327    0.0577 H   0  0  0  0  0  0
    1.5057    2.0181    0.0511 H   0  0  0  0  0  0
    1.0005    4.7882    0.6122 H   0  0  0  0  0  0
    2.9296    3.7728    1.6243 H   0  0  0  0  0  0
    3.5861    3.3504    0.0554 H   0  0  0  0  0  0
    3.2490    6.1563    1.1753 H   0  0  0  0  0  0
    4.7482    5.3237    0.8622 H   0  0  0  0  0  0
    4.2251    6.9912   -0.9283 H   0  0  0  0  0  0
    4.3324    5.3725   -1.5739 H   0  0  0  0  0  0
    1.7631    6.8921   -0.9142 H   0  0  0  0  0  0
    2.3480    6.5098   -2.5108 H   0  0  0  0  0  0
    1.9985    4.1310   -2.1653 H   0  0  0  0  0  0
    0.5174    4.9743   -1.7625 H   0  0  0  0  0  0
    1.1506   -1.7033    2.7004 O   0  0  0  0  0  0
    1.4622   -0.3728    2.3405 C   0  0  0  0  0  0
    2.0790   -0.3733    0.9271 C   0  0  0  0  0  0
    3.2909   -0.5842    0.8398 O   0  0  0  0  0  0
    1.3082   -0.1233   -0.1702 N   0  0  0  0  0  0
    1.8709   -0.1302   -1.5290 C   0  0  0  0  0  0
    1.9349   -1.5282   -2.1640 C   0  0  0  0  0  0
    1.9465   -2.2347    2.6193 H   0  0  0  0  0  0
    0.5856    0.2695    2.4246 H   0  0  0  0  0  0
    2.1893    0.0186    3.0529 H   0  0  0  0  0  0
    1.2703    0.5206   -2.1666 H   0  0  0  0  0  0
    2.8677    0.3140   -1.5216 H   0  0  0  0  0  0
    2.3934   -1.4766   -3.1514 H   0  0  0  0  0  0
    0.9391   -1.9526   -2.2936 H   0  0  0  0  0  0
    2.5299   -2.2159   -1.5621 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 39  2  0  0  0
 38 40  1  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
 41 46  1  0  0  0
 41 47  1  0  0  0
 42 48  1  0  0  0
 42 49  1  0  0  0
 42 50  1  0  0  0
M  END
> <s_m_entry_id>
7111

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34073.2609176208

> <r_psp_Prime_Solv_GB>
-5186.84946130388

> <r_psp_Prime_Coulomb>
-26443.3175361369

> <r_psp_Prime_vdW>
-4051.71771924344

> <r_psp_Prime_Covalent>
4428.94682115277

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.40646716401

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.664020937735

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.943849572337

> <r_psp_Prime_Bond_SGB>
49983.2682353704

> <r_psp_Prime_Angle_Covalent>
2223.22418116413

> <r_psp_Prime_Angle_SGB>
-21645.23108755

> <r_psp_Prime_Torsion_Covalent>
1736.7787904163

> <r_psp_Prime_NB14_LJ>
4242.15039368648

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25639.5549022136

> <r_psp_Prime_NB14_SGB>
-15641.9690100027

> <r_psp_Prime_NBShort_LJ>
-7879.00550138033

> <r_psp_Prime_NBShort_Lipo>
-2173.40646716401

> <r_psp_Prime_NBShort_Elec>
-53100.1598440243

> <r_psp_Prime_NBShort_SGB>
18031.6263037268

> <r_psp_Prime_NBLong_LJ>
-414.86261154959

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.28740567386

> <r_psp_Prime_NBLong_SGB>
-1162.83031382973

> <r_psp_Prime_Self_SGB>
-34751.7135890187

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
35

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oW0NIMl1bQ0gzXSlDKD1PKVtDSDJdW09IXSljKFtuSF0yKUMoPU8pW05IXVtDSF0zW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTM=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0001

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0001

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
48.983803

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,37717655-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2116

> <i_i_glide_rotatable_bonds>
8

> <r_i_docking_score>
-8.27570618667758

> <r_i_glide_ligand_efficiency>
-0.331028247467103

> <r_i_glide_ligand_efficiency_sa>
-0.967932466404777

> <r_i_glide_ligand_efficiency_ln>
-1.9615903691444

> <r_i_glide_gscore>
-8.27570618667758

> <r_i_glide_evdw>
-40.319450378418

> <r_i_glide_ecoul>
-5.15633344650269

> <r_i_glide_energy>
-45.4757838249207

> <r_i_glide_einternal>
8.32464027404785

> <r_i_glide_emodel>
-61.7630942059871

> <i_i_glide_confnum>
163

> <i_i_glide_posenum>
103

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
37717655

> <s_rge_R1_s_m_title>
37717655

> <s_rge_R1_s_m_entry_id>
17734

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.886

> <s_rge_R1_s_m_smiles>
CCN([*])C(=O)CO

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
730

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
886

> <r_rge_R1_r_sd_MW>
103.1198

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
49.33

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.9494

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCC(=O)NCC

> <i_rge_R1_i_sd_canvasUID>
827

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCC(=O)NCC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
a2bf2bd956b9fe78967a67d9d74fda6cfc777971eb88501aa3d98fef

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-36.1334453577656

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-11.0448548613931

> <r_psp_MMGBSA_dG_Bind_Covalent>
7.90221579336412

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.566415854554066

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.3695171291888

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
31.7741326807936

> <r_psp_MMGBSA_dG_Bind_vdW>
-42.8290059867022

> <r_psp_Lig_Strain_Energy>
12.8027532188315

> <r_psp_Lig_Strain_Coulomb>
2.33047190379254

> <r_psp_Lig_Strain_Covalent>
7.90241666147872

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0117266402209584

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.874031575968218

> <r_psp_Lig_Strain_vdW>
3.43216958930749

> <r_psp_Ligand_Energy>
58.1235684707823

> <r_psp_Ligand_Coulomb>
26.6431326674614

> <r_psp_Ligand_Covalent>
30.6380795380006

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.51231769734157

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.0718136220856

> <r_psp_Ligand_vdW>
14.4264875847475

> <r_psp_Complex_Energy>
-34073.2609176208

> <r_psp_Complex_Coulomb>
-26443.3175361369

> <r_psp_Complex_Covalent>
4428.94682115277

> <r_psp_Complex_Hbond>
-550.664020937735

> <r_psp_Complex_Lipo>
-2173.40646716401

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5186.84946130388

> <r_psp_Complex_vdW>
-4051.71771924344

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.9361985765499

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-13.3753267652246

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.566415854553838

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.3812437694046

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
32.6481642567633

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.2611755760145

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.44533781431062

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.16800672146594

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.56470938176864

> <r_i_glide_lipo>
-3.68975451059631

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.76186013079945

> <r_i_glide_erotb>
0.965330990614471

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1441

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   343.425

> <r_qp_dipole>
     1.080

> <r_qp_SASA>
   601.342

> <r_qp_FOSA>
   332.250

> <r_qp_FISA>
   126.705

> <r_qp_PISA>
   142.387

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1109.068

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     7.200

> <r_qp_dip^2/V>
   0.0010516

> <r_qp_ACxDN^.5/SA>
   0.0207382

> <r_qp_glob>
   0.8616855

> <r_qp_QPpolrz>
    35.738

> <r_qp_QPlogPC16>
    11.140

> <r_qp_QPlogPoct>
    19.830

> <r_qp_QPlogPw>
    13.159

> <r_qp_QPlogPo/w>
     2.334

> <r_qp_QPlogS>
    -3.734

> <r_qp_CIQPlogS>
    -3.810

> <r_qp_QPlogHERG>
    -4.449

> <r_qp_QPPCaco>
   622.805

> <r_qp_QPlogBB>
    -0.936

> <r_qp_QPPMDCK>
   296.530

> <r_qp_QPlogKp>
    -2.777

> <r_qp_IP(eV)>
     8.697

> <r_qp_EA(eV)>
     0.787

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.002

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    90.627

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    96.093

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.105850280106518

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,37905017
                    3D
 Structure written by MMmdl.
 46 49  0  0  1  0            999 V2000
   -3.3333    1.7211    0.1216 C   0  0  0  0  0  0
   -2.2587    0.8259    0.0763 C   0  0  0  0  0  0
   -0.9133    1.2526   -0.1121 C   0  0  0  0  0  0
   -0.6643    2.6276   -0.2695 C   0  0  0  0  0  0
   -1.7321    3.5220   -0.2266 C   0  0  0  0  0  0
   -3.0362    3.0750   -0.0335 C   0  0  0  0  0  0
   -0.0840    0.0761   -0.0957 C   0  0  0  0  0  0
   -0.9314   -1.0261    0.0719 C   0  0  0  0  0  0
   -2.2195   -0.5443    0.1915 N   0  0  0  0  0  0
   -0.5896   -2.4282    0.2148 C   0  0  0  0  0  0
   -1.6094   -3.2890    0.0179 N   0  0  0  0  0  0
    0.5588   -2.7849    0.4819 O   0  0  0  0  0  0
   -1.5256   -4.7479    0.1173 C   0  0  0  0  0  0
   -1.2776   -5.2947    1.5489 C   0  0  0  0  0  0
   -1.2426   -6.8336    1.6263 C   0  0  0  0  0  0
   -2.4664   -7.4809    0.9589 C   0  0  0  0  0  0
   -2.6214   -7.0094   -0.4958 C   0  0  0  0  0  0
   -2.6849   -5.4732   -0.6079 C   0  0  0  0  0  0
   -4.3504    1.3883    0.2676 H   0  0  0  0  0  0
    0.3404    2.9929   -0.4233 H   0  0  0  0  0  0
   -1.5454    4.5793   -0.3455 H   0  0  0  0  0  0
   -3.8396    3.7968   -0.0052 H   0  0  0  0  0  0
   -3.0053   -1.1587    0.3480 H   0  0  0  0  0  0
   -2.5319   -2.9111   -0.1373 H   0  0  0  0  0  0
   -0.6376   -5.0360   -0.4517 H   0  0  0  0  0  0
   -0.3447   -4.9002    1.9537 H   0  0  0  0  0  0
   -2.0780   -4.9433    2.2018 H   0  0  0  0  0  0
   -0.3342   -7.1966    1.1429 H   0  0  0  0  0  0
   -1.1773   -7.1502    2.6679 H   0  0  0  0  0  0
   -2.3744   -8.5673    0.9896 H   0  0  0  0  0  0
   -3.3670   -7.2339    1.5233 H   0  0  0  0  0  0
   -1.7821   -7.3802   -1.0864 H   0  0  0  0  0  0
   -3.5173   -7.4502   -0.9348 H   0  0  0  0  0  0
   -3.6312   -5.1468   -0.1735 H   0  0  0  0  0  0
   -2.7068   -5.1899   -1.6614 H   0  0  0  0  0  0
    2.7126    1.0395    2.7598 O   0  0  0  0  0  0
    2.3464    1.6986    1.5671 C   0  0  0  0  0  0
    2.4022    0.7200    0.4154 C   0  0  0  0  0  0
    3.5261    0.2601   -0.2740 C   0  0  0  0  0  0
    3.2562   -0.5884   -1.2363 N   0  0  0  0  0  0
    1.8702   -0.7162   -1.2223 O   0  0  0  0  0  0
    1.3647    0.0700   -0.2367 C   0  0  0  0  0  0
    2.6689    1.6688    3.4835 H   0  0  0  0  0  0
    1.3512    2.1209    1.7031 H   0  0  0  0  0  0
    3.0213    2.5403    1.4104 H   0  0  0  0  0  0
    4.5455    0.5460   -0.0612 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 42  2  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 39 46  1  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
M  END
> <s_m_entry_id>
7175

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34131.3305604791

> <r_psp_Prime_Solv_GB>
-5189.29668572118

> <r_psp_Prime_Coulomb>
-26483.4859305931

> <r_psp_Prime_vdW>
-4062.24499278602

> <r_psp_Prime_Covalent>
4422.27487825403

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2172.22656578785

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.098729857455

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.724903008116

> <r_psp_Prime_Bond_SGB>
49991.8552222173

> <r_psp_Prime_Angle_Covalent>
2222.70538307936

> <r_psp_Prime_Angle_SGB>
-21661.5764925598

> <r_psp_Prime_Torsion_Covalent>
1732.84459216655

> <r_psp_Prime_NB14_LJ>
4236.89578127391

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25545.4843680492

> <r_psp_Prime_NB14_SGB>
-15623.8804037824

> <r_psp_Prime_NBShort_LJ>
-7884.07132018982

> <r_psp_Prime_NBShort_Lipo>
-2172.22656578785

> <r_psp_Prime_NBShort_Elec>
-53047.8326356403

> <r_psp_Prime_NBShort_SGB>
18025.1392123097

> <r_psp_Prime_NBLong_LJ>
-415.069453870115

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.86233699805

> <r_psp_Prime_NBLong_SGB>
-1163.90759682345

> <r_psp_Prime_Self_SGB>
-34756.9266270826

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
99

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W09IXVtDSDJdYzFbY0hdbm9jMS1jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
33.800567

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,37905017-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1172

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.672689005494

> <r_i_glide_ligand_efficiency>
-0.34690756021976

> <r_i_glide_ligand_efficiency_sa>
-1.01436385851436

> <r_i_glide_ligand_efficiency_ln>
-2.05568719381897

> <r_i_glide_gscore>
-8.672689005494

> <r_i_glide_evdw>
-44.743106842041

> <r_i_glide_ecoul>
-1.26851868629456

> <r_i_glide_energy>
-46.0116255283356

> <r_i_glide_einternal>
3.63497042655945

> <r_i_glide_emodel>
-65.6438883624188

> <i_i_glide_confnum>
245

> <i_i_glide_posenum>
400

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
37905017

> <s_rge_R1_s_m_title>
37905017

> <s_rge_R1_s_m_entry_id>
16938

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.507

> <s_rge_R1_s_m_smiles>
[*]c1c(CO)cno1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
391

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
507

> <r_rge_R1_r_sd_MW>
99.088

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
3

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
46.26

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.5027

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCc1cnoc1

> <i_rge_R1_i_sd_canvasUID>
451

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCc1cnoc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
3bcc116fe0a66aebb52d618aeb5a01f936465addafb49e4c42e3e067

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-38.6295591727685

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.94220661278086

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.94554958149456

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00112477427398971

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.6062022803603

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
31.1963614314218

> <r_psp_MMGBSA_dG_Bind_vdW>
-48.2219365181772

> <r_psp_Lig_Strain_Energy>
6.00834031161705

> <r_psp_Lig_Strain_Coulomb>
-0.645392970876252

> <r_psp_Lig_Strain_Covalent>
4.94575044960906

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0113319236961407

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.292362653782277

> <r_psp_Lig_Strain_vdW>
1.40428825540582

> <r_psp_Ligand_Energy>
2.55003942744736

> <r_psp_Ligand_Coulomb>
-18.6279100373043

> <r_psp_Ligand_Covalent>
26.9228028511268

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.09573117001441

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-13.941266790008

> <r_psp_Ligand_vdW>
9.29214457364727

> <r_psp_Complex_Energy>
-34131.3305604791

> <r_psp_Complex_Coulomb>
-26483.4859305931

> <r_psp_Complex_Covalent>
4422.27487825403

> <r_psp_Complex_Hbond>
-550.098729857455

> <r_psp_Complex_Lipo>
-2172.22656578785

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.29668572118

> <r_psp_Complex_vdW>
-4062.24499278602

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-44.6378994843326

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.29681364194403

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00112477427376234

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.6175342040515

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
30.9039987776414

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.6262247735876

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.54518236691074

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.31777355036611

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.15636315841917

> <r_i_glide_lipo>
-4.91098612225432

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.15573772462765

> <r_i_glide_erotb>
0.821467986434197

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
754

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   339.393

> <r_qp_dipole>
     9.895

> <r_qp_SASA>
   637.094

> <r_qp_FOSA>
   275.472

> <r_qp_FISA>
   151.922

> <r_qp_PISA>
   209.700

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1102.578

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.700

> <r_qp_dip^2/V>
   0.0888039

> <r_qp_ACxDN^.5/SA>
   0.0154964

> <r_qp_glob>
   0.8101542

> <r_qp_QPpolrz>
    37.405

> <r_qp_QPlogPC16>
    11.666

> <r_qp_QPlogPoct>
    20.917

> <r_qp_QPlogPw>
    12.838

> <r_qp_QPlogPo/w>
     2.694

> <r_qp_QPlogS>
    -4.999

> <r_qp_CIQPlogS>
    -4.542

> <r_qp_QPlogHERG>
    -5.604

> <r_qp_QPPCaco>
   359.109

> <r_qp_QPlogBB>
    -1.221

> <r_qp_QPPMDCK>
   163.532

> <r_qp_QPlogKp>
    -3.197

> <r_qp_IP(eV)>
     8.663

> <r_qp_EA(eV)>
     0.829

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.242

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    88.455

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    98.048

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00216470287773676

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,37905017
                    3D
 Structure written by MMmdl.
 46 49  0  0  1  0            999 V2000
   -3.4015    1.7837   -0.2083 C   0  0  0  0  0  0
   -2.3284    0.8924   -0.0994 C   0  0  0  0  0  0
   -0.9964    1.3242    0.1579 C   0  0  0  0  0  0
   -0.7588    2.7011    0.3149 C   0  0  0  0  0  0
   -1.8251    3.5922    0.2076 C   0  0  0  0  0  0
   -3.1163    3.1398   -0.0489 C   0  0  0  0  0  0
   -0.1642    0.1496    0.1996 C   0  0  0  0  0  0
   -0.9989   -0.9559   -0.0104 C   0  0  0  0  0  0
   -2.2794   -0.4780   -0.2033 N   0  0  0  0  0  0
   -0.6478   -2.3582   -0.1268 C   0  0  0  0  0  0
   -1.6814   -3.2161   -0.0058 N   0  0  0  0  0  0
    0.5132   -2.7155   -0.3322 O   0  0  0  0  0  0
   -1.5940   -4.6761   -0.0706 C   0  0  0  0  0  0
   -0.8606   -5.3399    1.1259 C   0  0  0  0  0  0
   -0.8367   -6.8795    1.0599 C   0  0  0  0  0  0
   -2.2359   -7.4747    0.8350 C   0  0  0  0  0  0
   -2.8940   -6.8861   -0.4230 C   0  0  0  0  0  0
   -2.9542   -5.3463   -0.3838 C   0  0  0  0  0  0
   -4.4085    1.4463   -0.4054 H   0  0  0  0  0  0
    0.2363    3.0698    0.5156 H   0  0  0  0  0  0
   -1.6475    4.6511    0.3265 H   0  0  0  0  0  0
   -3.9190    3.8587   -0.1252 H   0  0  0  0  0  0
   -3.0535   -1.0959   -0.3993 H   0  0  0  0  0  0
   -2.5782   -2.8433    0.2676 H   0  0  0  0  0  0
   -0.9795   -4.9058   -0.9452 H   0  0  0  0  0  0
    0.1641   -4.9731    1.1981 H   0  0  0  0  0  0
   -1.3637   -5.0510    2.0500 H   0  0  0  0  0  0
   -0.1762   -7.1946    0.2504 H   0  0  0  0  0  0
   -0.4044   -7.2824    1.9767 H   0  0  0  0  0  0
   -2.1686   -8.5597    0.7470 H   0  0  0  0  0  0
   -2.8635   -7.2765    1.7055 H   0  0  0  0  0  0
   -2.3349   -7.2031   -1.3048 H   0  0  0  0  0  0
   -3.8991   -7.2930   -0.5406 H   0  0  0  0  0  0
   -3.6722   -5.0619    0.3873 H   0  0  0  0  0  0
   -3.3465   -4.9779   -1.3330 H   0  0  0  0  0  0
    2.0894    0.6132   -2.7581 O   0  0  0  0  0  0
    2.0960    1.5161   -1.6743 C   0  0  0  0  0  0
    2.2557    0.7457   -0.3817 C   0  0  0  0  0  0
    1.2764    0.1532    0.4308 C   0  0  0  0  0  0
    1.7828   -0.4456    1.4882 N   0  0  0  0  0  0
    3.1591   -0.2490    1.4217 O   0  0  0  0  0  0
    3.4218    0.4687    0.3046 C   0  0  0  0  0  0
    1.9833    1.1120   -3.5715 H   0  0  0  0  0  0
    2.9078    2.2293   -1.8208 H   0  0  0  0  0  0
    1.1723    2.0934   -1.7000 H   0  0  0  0  0  0
    4.4612    0.6978    0.1215 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 42  2  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
 42 46  1  0  0  0
M  END
> <s_m_entry_id>
7191

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34132.2289124846

> <r_psp_Prime_Solv_GB>
-5188.8798399132

> <r_psp_Prime_Coulomb>
-26486.7595465647

> <r_psp_Prime_vdW>
-4060.06534828087

> <r_psp_Prime_Covalent>
4424.65023240142

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2174.01887473405

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.903001405628

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.174699191566

> <r_psp_Prime_Bond_SGB>
49987.9247596968

> <r_psp_Prime_Angle_Covalent>
2223.7554748626

> <r_psp_Prime_Angle_SGB>
-21659.1222790639

> <r_psp_Prime_Torsion_Covalent>
1733.72005834725

> <r_psp_Prime_NB14_LJ>
4237.32379229399

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25550.7662294125

> <r_psp_Prime_NB14_SGB>
-15623.96917856

> <r_psp_Prime_NBShort_LJ>
-7882.10791951141

> <r_psp_Prime_NBShort_Lipo>
-2174.01887473405

> <r_psp_Prime_NBShort_Elec>
-53054.9885980191

> <r_psp_Prime_NBShort_SGB>
18024.3162482882

> <r_psp_Prime_NBLong_LJ>
-415.281221063455

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.46282204193

> <r_psp_Prime_NBLong_SGB>
-1163.63297579443

> <r_psp_Prime_Self_SGB>
-34754.3964144799

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
115

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKGMzW0NIMl1bT0hdKW5vW2NIXTMpYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
36.391468

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,37905017-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1171

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-9.24584827959386

> <r_i_glide_ligand_efficiency>
-0.369833931183754

> <r_i_glide_ligand_efficiency_sa>
-1.081400973814

> <r_i_glide_ligand_efficiency_ln>
-2.19154311797805

> <r_i_glide_gscore>
-9.24584827959386

> <r_i_glide_evdw>
-43.8059043884277

> <r_i_glide_ecoul>
-5.26429224014282

> <r_i_glide_energy>
-49.0701966285706

> <r_i_glide_einternal>
4.81187534332275

> <r_i_glide_emodel>
-70.9613324976829

> <i_i_glide_confnum>
130

> <i_i_glide_posenum>
316

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
37905017

> <s_rge_R1_s_m_title>
37905017

> <s_rge_R1_s_m_entry_id>
16937

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.507

> <s_rge_R1_s_m_smiles>
[*]c1c(CO)con1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
391

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
507

> <r_rge_R1_r_sd_MW>
99.088

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
3

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
46.26

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.5027

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCc1cnoc1

> <i_rge_R1_i_sd_canvasUID>
451

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCc1cnoc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
166d015396fa2482fac6500b3f8e8c5b5af92cca3e1570eca4cb2899

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-44.6069889181599

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-12.6795087283208

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.1568578715387

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.805396322446768

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.0532541600214

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
32.7902199959944

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.0159075748311

> <r_psp_Lig_Strain_Energy>
6.94744071611296

> <r_psp_Lig_Strain_Coulomb>
3.14574723884581

> <r_psp_Lig_Strain_Covalent>
5.15705873965397

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0338970187466452

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.58841133783355

> <r_psp_Lig_Strain_vdW>
0.199149056700087

> <r_psp_Ligand_Energy>
7.62911716738242

> <r_psp_Ligand_Coulomb>
-15.1642238933849

> <r_psp_Ligand_Covalent>
29.086848708469

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.44098823654404

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-15.1182795466076

> <r_psp_Ligand_vdW>
10.26576013545

> <r_psp_Complex_Energy>
-34132.2289124846

> <r_psp_Complex_Coulomb>
-26486.7595465647

> <r_psp_Complex_Covalent>
4424.65023240142

> <r_psp_Complex_Hbond>
-550.903001405628

> <r_psp_Complex_Lipo>
-2174.01887473405

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.8798399132

> <r_psp_Complex_vdW>
-4060.06534828087

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-51.5544296342268

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-15.8252559672073

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.00020086811400688

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.805396322446541

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.0871511787632

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
34.3786313338296

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-47.2150566315358

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.7842795567264

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.6764193350896

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.5731931371916

> <r_i_glide_lipo>
-4.74354983481283

> <r_i_glide_hbond>
-0.32

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.02382737577242

> <r_i_glide_erotb>
0.821467986434197

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
138

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   339.393

> <r_qp_dipole>
     7.449

> <r_qp_SASA>
   628.993

> <r_qp_FOSA>
   273.181

> <r_qp_FISA>
   142.582

> <r_qp_PISA>
   213.230

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1096.300

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.700

> <r_qp_dip^2/V>
   0.0506202

> <r_qp_ACxDN^.5/SA>
   0.0156960

> <r_qp_glob>
   0.8174709

> <r_qp_QPpolrz>
    37.188

> <r_qp_QPlogPC16>
    11.566

> <r_qp_QPlogPoct>
    20.303

> <r_qp_QPlogPw>
    12.779

> <r_qp_QPlogPo/w>
     2.731

> <r_qp_QPlogS>
    -4.865

> <r_qp_CIQPlogS>
    -4.542

> <r_qp_QPlogHERG>
    -5.502

> <r_qp_QPPCaco>
   440.347

> <r_qp_QPlogBB>
    -1.100

> <r_qp_QPPMDCK>
   203.861

> <r_qp_QPlogKp>
    -3.012

> <r_qp_IP(eV)>
     8.526

> <r_qp_EA(eV)>
     0.537

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.232

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    90.255

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    97.607

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00450335124219623

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,37994392
                    3D
 Structure written by MMmdl.
 49 51  0  0  1  0            999 V2000
    0.1329    5.3793   -0.5062 C   0  0  0  0  0  0
   -0.2981    4.0631   -0.3068 C   0  0  0  0  0  0
    0.3349    2.9467   -0.9212 C   0  0  0  0  0  0
    1.4393    3.1835   -1.7584 C   0  0  0  0  0  0
    1.8731    4.4927   -1.9595 C   0  0  0  0  0  0
    1.2312    5.5645   -1.3458 C   0  0  0  0  0  0
   -0.3650    1.7594   -0.5028 C   0  0  0  0  0  0
   -1.3905    2.1785    0.3555 C   0  0  0  0  0  0
   -1.3243    3.5542    0.4514 N   0  0  0  0  0  0
   -2.3538    1.3719    1.0843 C   0  0  0  0  0  0
   -3.2794    2.0662    1.7784 N   0  0  0  0  0  0
   -2.3025    0.1414    1.0757 O   0  0  0  0  0  0
   -4.3526    1.4875    2.5895 C   0  0  0  0  0  0
   -4.9052    2.4720    3.6489 C   0  0  0  0  0  0
   -6.0552    1.8909    4.4952 C   0  0  0  0  0  0
   -7.1728    1.2935    3.6252 C   0  0  0  0  0  0
   -6.6181    0.2349    2.6587 C   0  0  0  0  0  0
   -5.4757    0.7841    1.7815 C   0  0  0  0  0  0
   -0.3547    6.2197   -0.0344 H   0  0  0  0  0  0
    1.9511    2.3646   -2.2420 H   0  0  0  0  0  0
    2.7218    4.6789   -2.6015 H   0  0  0  0  0  0
    1.5948    6.5661   -1.5236 H   0  0  0  0  0  0
   -1.9655    4.0797    1.0272 H   0  0  0  0  0  0
   -3.3101    3.0680    1.6630 H   0  0  0  0  0  0
   -3.8905    0.6945    3.1837 H   0  0  0  0  0  0
   -4.1030    2.8022    4.3107 H   0  0  0  0  0  0
   -5.2828    3.3611    3.1410 H   0  0  0  0  0  0
   -5.6615    1.1187    5.1581 H   0  0  0  0  0  0
   -6.4647    2.6657    5.1445 H   0  0  0  0  0  0
   -7.9416    0.8505    4.2594 H   0  0  0  0  0  0
   -7.6627    2.0877    3.0594 H   0  0  0  0  0  0
   -6.2531   -0.6194    3.2311 H   0  0  0  0  0  0
   -7.4205   -0.1465    2.0261 H   0  0  0  0  0  0
   -5.9062    1.5012    1.0808 H   0  0  0  0  0  0
   -5.0639   -0.0310    1.1849 H   0  0  0  0  0  0
    0.0012    0.3528   -0.9361 C   0  0  0  0  0  0
    0.9605   -0.1638   -0.0130 O   0  0  0  0  0  0
    0.8405   -1.4709    0.3304 C   0  0  0  0  0  0
    0.9826   -2.3265   -0.7347 N   0  0  0  0  0  0
    0.6409   -1.8568    1.6026 C   0  0  0  0  0  0
    0.4946   -0.9241    2.7893 C   0  0  0  0  0  0
   -0.8909   -0.2731   -1.0068 H   0  0  0  0  0  0
    0.4388    0.3459   -1.9351 H   0  0  0  0  0  0
    0.9245   -3.3268   -0.6110 H   0  0  0  0  0  0
    1.2720   -1.1277    3.5256 H   0  0  0  0  0  0
   -0.4775   -1.0702    3.2607 H   0  0  0  0  0  0
    0.5706    0.1238    2.4968 H   0  0  0  0  0  0
    0.5705   -2.9112    1.8292 H   0  0  0  0  0  0
    1.1545   -1.9752   -1.6655 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 38 40  2  0  0  0
 39 44  1  0  0  0
 39 49  1  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 41 45  1  0  0  0
 41 46  1  0  0  0
 41 47  1  0  0  0
M  END
> <s_m_entry_id>
7648

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34162.675611649

> <r_psp_Prime_Solv_GB>
-5191.07000082768

> <r_psp_Prime_Coulomb>
-26513.1588516505

> <r_psp_Prime_vdW>
-4056.21326655988

> <r_psp_Prime_Covalent>
4417.9550474078

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.23480859867

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.701197432529

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.287648784733

> <r_psp_Prime_Bond_SGB>
49984.4339527588

> <r_psp_Prime_Angle_Covalent>
2225.78605352013

> <r_psp_Prime_Angle_SGB>
-21669.7946023869

> <r_psp_Prime_Torsion_Covalent>
1724.88134510293

> <r_psp_Prime_NB14_LJ>
4238.4841398243

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25524.0245775215

> <r_psp_Prime_NB14_SGB>
-15611.4588962777

> <r_psp_Prime_NBShort_LJ>
-7879.70229091233

> <r_psp_Prime_NBShort_Lipo>
-2173.23480859867

> <r_psp_Prime_NBShort_Elec>
-53055.301983799

> <r_psp_Prime_NBShort_SGB>
18019.1386903146

> <r_psp_Prime_NBLong_LJ>
-414.995115471848

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.11855462703

> <r_psp_Prime_NBLong_SGB>
-1166.58314101714

> <r_psp_Prime_Self_SGB>
-34746.8060042193

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
572

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdTy9DKFtOSDJdKT1bQ0hdXFtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
3.53727165622691e-008

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
28.521996

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,37994392-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2391

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.33828323209431

> <r_i_glide_ligand_efficiency>
-0.34742846800393

> <r_i_glide_ligand_efficiency_sa>
-1.00215711632082

> <r_i_glide_ligand_efficiency_ln>
-1.99573379632591

> <r_i_glide_gscore>
-8.33828323209431

> <r_i_glide_evdw>
-44.941520690918

> <r_i_glide_ecoul>
-2.36883091926575

> <r_i_glide_energy>
-47.3103516101837

> <r_i_glide_einternal>
3.49823570251465

> <r_i_glide_emodel>
-69.5372698660165

> <i_i_glide_confnum>
168

> <i_i_glide_posenum>
280

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
37994392

> <s_rge_R1_s_m_title>
37994392

> <s_rge_R1_s_m_entry_id>
17964

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.993

> <s_rge_R1_s_m_smiles>
[*]COC(=N\[H])\CC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
820

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
993

> <r_rge_R1_r_sd_MW>
87.1204

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
33.08

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.7426

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
COC(=N[H])CC

> <i_rge_R1_i_sd_canvasUID>
934

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
COC(=N\[H])\CC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
c71bfb282eb40e78f035724fa523fa736efa0701ffca387faac7d388

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-43.1552664860064

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-8.01772293955582

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.51993094065983

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.603592349348219

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.2590192943753

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
25.6979486716409

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.4928115149414

> <r_psp_Lig_Strain_Energy>
8.82879699896705

> <r_psp_Lig_Strain_Coulomb>
0.12109980288735

> <r_psp_Lig_Strain_Covalent>
6.52013180877233

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0108087224301157

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.258787327612879

> <r_psp_Lig_Strain_vdW>
2.4571614373504

> <r_psp_Ligand_Energy>
-24.2693044291747

> <r_psp_Ligand_Coulomb>
-46.2253147679028

> <r_psp_Ligand_Covalent>
21.0285906457258

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.45115696681763

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.2161691367276

> <r_psp_Ligand_vdW>
12.5947457965475

> <r_psp_Complex_Energy>
-34162.675611649

> <r_psp_Complex_Coulomb>
-26513.1588516505

> <r_psp_Complex_Covalent>
4417.9550474078

> <r_psp_Complex_Hbond>
-550.701197432529

> <r_psp_Complex_Lipo>
-2173.23480859867

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5191.07000082768

> <r_psp_Complex_vdW>
-4056.21326655988

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-51.9840634849243

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-8.13882274248317

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.603592349347991

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.24821057194

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
25.9567359992561

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-47.9499729522963

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.7981361035836

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.6972041553754

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.3290355362445

> <r_i_glide_lipo>
-4.72218407614874

> <r_i_glide_hbond>
-0.131754258349098

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.90099814523321

> <r_i_glide_erotb>
1.05040226814126

> <r_i_glide_esite>
-0.03134834806877

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1330

> <s_epik_Chemistry_Notes>
This compound has an imine and may undergo hydrolysis.

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   327.425

> <r_qp_dipole>
     5.654

> <r_qp_SASA>
   635.983

> <r_qp_FOSA>
   351.648

> <r_qp_FISA>
    93.069

> <r_qp_PISA>
   191.265

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1114.997

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0286660

> <r_qp_ACxDN^.5/SA>
   0.0094342

> <r_qp_glob>
   0.8176523

> <r_qp_QPpolrz>
    36.442

> <r_qp_QPlogPC16>
    11.471

> <r_qp_QPlogPoct>
    19.395

> <r_qp_QPlogPw>
    10.674

> <r_qp_QPlogPo/w>
     3.907

> <r_qp_QPlogS>
    -5.058

> <r_qp_CIQPlogS>
    -4.770

> <r_qp_QPlogHERG>
    -5.395

> <r_qp_QPPCaco>
  1298.149

> <r_qp_QPlogBB>
    -0.726

> <r_qp_QPPMDCK>
   655.904

> <r_qp_QPlogKp>
    -1.985

> <r_qp_IP(eV)>
     7.620

> <r_qp_EA(eV)>
     0.463

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.467

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    79.506

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0296521870072577

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,37994411
                    3D
 Structure written by MMmdl.
 50 53  0  0  1  0            999 V2000
   -3.5904    1.5183    0.2813 C   0  0  0  0  0  0
   -2.4387    0.7460    0.0956 C   0  0  0  0  0  0
   -1.3234    1.2012   -0.6630 C   0  0  0  0  0  0
   -1.3960    2.4755   -1.2552 C   0  0  0  0  0  0
   -2.5423    3.2469   -1.0749 C   0  0  0  0  0  0
   -3.6133    2.7758   -0.3212 C   0  0  0  0  0  0
   -0.3161    0.1621   -0.6237 C   0  0  0  0  0  0
   -0.8747   -0.9083    0.0970 C   0  0  0  0  0  0
   -2.1152   -0.5119    0.5454 N   0  0  0  0  0  0
   -0.3143   -2.1844    0.4943 C   0  0  0  0  0  0
    0.7611   -2.5762   -0.2135 N   0  0  0  0  0  0
   -0.8157   -2.8523    1.4017 O   0  0  0  0  0  0
    1.5320   -3.8019   -0.0039 C   0  0  0  0  0  0
    2.3812   -4.1942   -1.2370 C   0  0  0  0  0  0
    3.2224   -5.4688   -1.0290 C   0  0  0  0  0  0
    4.0672   -5.4036    0.2534 C   0  0  0  0  0  0
    3.1902   -5.1216    1.4839 C   0  0  0  0  0  0
    2.3432   -3.8445    1.3189 C   0  0  0  0  0  0
   -4.4301    1.1638    0.8609 H   0  0  0  0  0  0
   -0.5737    2.8589   -1.8411 H   0  0  0  0  0  0
   -2.6006    4.2266   -1.5264 H   0  0  0  0  0  0
   -4.4861    3.4008   -0.2017 H   0  0  0  0  0  0
   -2.6863   -1.1141    1.1210 H   0  0  0  0  0  0
    1.1435   -1.9242   -0.8840 H   0  0  0  0  0  0
    0.8001   -4.6091    0.0824 H   0  0  0  0  0  0
    1.7408   -4.3235   -2.1108 H   0  0  0  0  0  0
    3.0665   -3.3765   -1.4669 H   0  0  0  0  0  0
    2.5603   -6.3350   -0.9822 H   0  0  0  0  0  0
    3.8701   -5.6296   -1.8917 H   0  0  0  0  0  0
    4.6091   -6.3403    0.3893 H   0  0  0  0  0  0
    4.8238   -4.6236    0.1554 H   0  0  0  0  0  0
    2.5291   -5.9719    1.6583 H   0  0  0  0  0  0
    3.8153   -5.0383    2.3740 H   0  0  0  0  0  0
    3.0189   -2.9879    1.3440 H   0  0  0  0  0  0
    1.6791   -3.7458    2.1785 H   0  0  0  0  0  0
    3.7146    2.2830   -1.6204 C   0  0  0  0  0  0
    2.9755    1.0622   -1.5524 O   0  0  0  0  0  0
    1.7865    1.0601   -0.8552 C   0  0  0  0  0  0
    0.9123    0.2011   -1.2168 N   0  0  0  0  0  0
    1.7022    2.0294    0.3447 C   0  0  0  0  0  0
    1.3070    1.5314    1.7205 C   0  0  0  0  0  0
    2.7310    1.9627    1.4529 C   0  0  0  0  0  0
    4.3720    2.3951   -0.7578 H   0  0  0  0  0  0
    3.0893    3.1744   -1.7111 H   0  0  0  0  0  0
    4.3498    2.2553   -2.5057 H   0  0  0  0  0  0
    1.3394    3.0177    0.0619 H   0  0  0  0  0  0
    0.6627    2.1655    2.3297 H   0  0  0  0  0  0
    1.1035    0.4708    1.8729 H   0  0  0  0  0  0
    3.5123    1.2028    1.4067 H   0  0  0  0  0  0
    3.0912    2.8996    1.8784 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 40  1  0  0  0
 40 42  1  0  0  0
 40 41  1  0  0  0
 40 46  1  0  0  0
 41 42  1  0  0  0
 41 47  1  0  0  0
 41 48  1  0  0  0
 42 49  1  0  0  0
 42 50  1  0  0  0
M  END
> <s_m_entry_id>
7850

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34096.2322642109

> <r_psp_Prime_Solv_GB>
-5190.18084292684

> <r_psp_Prime_Coulomb>
-26466.7984858591

> <r_psp_Prime_vdW>
-4049.07025970811

> <r_psp_Prime_Covalent>
4432.99280865665

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.81548419246

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.10746619352

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.371014009429

> <r_psp_Prime_Bond_SGB>
49981.2598940497

> <r_psp_Prime_Angle_Covalent>
2228.32527923262

> <r_psp_Prime_Angle_SGB>
-21654.6399182366

> <r_psp_Prime_Torsion_Covalent>
1737.29651541459

> <r_psp_Prime_NB14_LJ>
4245.22423130912

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25594.9073510219

> <r_psp_Prime_NB14_SGB>
-15634.6817136755

> <r_psp_Prime_NBShort_LJ>
-7879.51650488597

> <r_psp_Prime_NBShort_Lipo>
-2176.81548419246

> <r_psp_Prime_NBShort_Elec>
-53079.3672261872

> <r_psp_Prime_NBShort_SGB>
18030.5406087608

> <r_psp_Prime_NBLong_LJ>
-414.777986131257

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.66138930624

> <r_psp_Prime_NBLong_SGB>
-1165.17247274522

> <r_psp_Prime_Self_SGB>
-34747.4872410801

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
774

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFxOPUMoXE9bQ0gzXSlbQ0hdM1tDSDJdW0NIMl0zKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
51.217186

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,37994411-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1174

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-7.62627345347221

> <r_i_glide_ligand_efficiency>
-0.305050938138889

> <r_i_glide_ligand_efficiency_sa>
-0.891974353219534

> <r_i_glide_ligand_efficiency_ln>
-1.80765534944619

> <r_i_glide_gscore>
-7.62627345347221

> <r_i_glide_evdw>
-37.5890731811523

> <r_i_glide_ecoul>
-0.781791746616364

> <r_i_glide_energy>
-38.3708649277687

> <r_i_glide_einternal>
4.85071802139282

> <r_i_glide_emodel>
-50.0093780163945

> <i_i_glide_confnum>
179

> <i_i_glide_posenum>
239

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
37994411

> <s_rge_R1_s_m_title>
37994411

> <s_rge_R1_s_m_entry_id>
16940

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.508

> <s_rge_R1_s_m_smiles>
[*]/N=C(OC)\C1CC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
392

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
508

> <r_rge_R1_r_sd_MW>
99.1311

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
33.08

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.8335

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
COC(=N[H])C1CC1

> <i_rge_R1_i_sd_canvasUID>
452

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
COC(=N\[H])\C1CC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
27d066c3d6af5b6692319b51932cf6ba8cdeac28d1aabd46c6f579a5

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-37.2504484744786

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.10378708202552

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.58369956205024

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0098611103391022

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.9417325392656

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
27.9028652414636

> <r_psp_MMGBSA_dG_Bind_vdW>
-41.6816325462787

> <r_psp_Lig_Strain_Energy>
10.0821909068133

> <r_psp_Lig_Strain_Coulomb>
-0.333191384777813

> <r_psp_Lig_Strain_Covalent>
6.58390043016458

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.12498053620817

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.0237992597915024

> <r_psp_Lig_Strain_vdW>
3.73030058500982

> <r_psp_Ligand_Energy>
36.2692249973487

> <r_psp_Ligand_Coulomb>
-1.77888483407251

> <r_psp_Ligand_Covalent>
36.0025832731873

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.34911931571305

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.5319278057125

> <r_psp_Ligand_vdW>
15.9265736796595

> <r_psp_Complex_Energy>
-34096.2322642109

> <r_psp_Complex_Coulomb>
-26466.7984858591

> <r_psp_Complex_Covalent>
4432.99280865665

> <r_psp_Complex_Hbond>
-550.10746619352

> <r_psp_Complex_Lipo>
-2176.81548419246

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.18084292684

> <r_psp_Complex_vdW>
-4049.07025970811

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-47.3326393812386

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.7705956972859

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.00020086811400688

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00986111033887482

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.0667130754687

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
27.9266645012576

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-45.4119331312927

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.49001793897914

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.23502690846872

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.82947259431186

> <r_i_glide_lipo>
-4.45589757263981

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.15919340777911

> <r_i_glide_erotb>
0.985539947996772

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2182

> <s_epik_Chemistry_Notes>
This compound has an imine and may undergo hydrolysis.

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
2

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   339.436

> <r_qp_dipole>
     5.277

> <r_qp_SASA>
   625.047

> <r_qp_FOSA>
   387.614

> <r_qp_FISA>
    79.299

> <r_qp_PISA>
   158.135

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1141.725

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0243902

> <r_qp_ACxDN^.5/SA>
   0.0079190

> <r_qp_glob>
   0.8452006

> <r_qp_QPpolrz>
    37.838

> <r_qp_QPlogPC16>
    10.961

> <r_qp_QPlogPoct>
    17.210

> <r_qp_QPlogPw>
     8.112

> <r_qp_QPlogPo/w>
     4.427

> <r_qp_QPlogS>
    -5.404

> <r_qp_CIQPlogS>
    -4.920

> <r_qp_QPlogHERG>
    -4.791

> <r_qp_QPPCaco>
  1753.506

> <r_qp_QPlogBB>
    -0.478

> <r_qp_QPPMDCK>
   907.789

> <r_qp_QPlogKp>
    -1.944

> <r_qp_IP(eV)>
     8.111

> <r_qp_EA(eV)>
     0.506

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.758

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    76.509

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0152496222991891

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,38654784
                    3D
 Structure written by MMmdl.
 54 57  0  0  1  0            999 V2000
   -3.5044   -1.7236    0.2355 C   0  0  0  0  0  0
   -2.4172   -0.8449    0.1671 C   0  0  0  0  0  0
   -1.0745   -1.2970    0.0220 C   0  0  0  0  0  0
   -0.8415   -2.6818   -0.0643 C   0  0  0  0  0  0
   -1.9221   -3.5593    0.0006 C   0  0  0  0  0  0
   -3.2232   -3.0870    0.1481 C   0  0  0  0  0  0
   -0.2300   -0.1289   -0.0095 C   0  0  0  0  0  0
   -1.0678    0.9890    0.0986 C   0  0  0  0  0  0
   -2.3627    0.5287    0.2200 N   0  0  0  0  0  0
   -0.7244    2.3896    0.2025 C   0  0  0  0  0  0
   -1.6600    3.2340   -0.2756 N   0  0  0  0  0  0
    0.3515    2.7551    0.6774 O   0  0  0  0  0  0
   -1.5635    4.6946   -0.2924 C   0  0  0  0  0  0
   -2.5097    5.3499   -1.3273 C   0  0  0  0  0  0
   -2.4351    6.8892   -1.3467 C   0  0  0  0  0  0
   -2.6050    7.4963    0.0550 C   0  0  0  0  0  0
   -1.5813    6.9128    1.0426 C   0  0  0  0  0  0
   -1.6343    5.3733    1.1019 C   0  0  0  0  0  0
   -4.5195   -1.3722    0.3485 H   0  0  0  0  0  0
    0.1609   -3.0664   -0.1812 H   0  0  0  0  0  0
   -1.7479   -4.6235   -0.0651 H   0  0  0  0  0  0
   -4.0367   -3.7961    0.1945 H   0  0  0  0  0  0
   -3.1422    1.1591    0.3396 H   0  0  0  0  0  0
   -2.5371    2.8466   -0.5903 H   0  0  0  0  0  0
   -0.5623    4.9257   -0.6663 H   0  0  0  0  0  0
   -2.2986    4.9666   -2.3269 H   0  0  0  0  0  0
   -3.5379    5.0693   -1.0924 H   0  0  0  0  0  0
   -1.4742    7.1988   -1.7607 H   0  0  0  0  0  0
   -3.1960    7.2883   -2.0185 H   0  0  0  0  0  0
   -2.4980    8.5806    0.0053 H   0  0  0  0  0  0
   -3.6162    7.3048    0.4179 H   0  0  0  0  0  0
   -0.5783    7.2267    0.7495 H   0  0  0  0  0  0
   -1.7480    7.3270    2.0376 H   0  0  0  0  0  0
   -2.5702    5.0881    1.5849 H   0  0  0  0  0  0
   -0.8277    5.0155    1.7433 H   0  0  0  0  0  0
    4.0660    0.6721   -2.4538 C   0  0  0  0  0  0
    2.6959    0.0319   -2.1761 C   0  0  0  0  0  0
    2.6831   -1.5010   -2.3587 C   0  0  0  0  0  0
    1.8848    0.6556   -1.0530 C   0  0  1  0  0  0
    1.4548    0.8055   -2.5171 C   0  0  0  0  0  0
    1.1376   -0.2276   -0.1586 N   0  0  0  0  0  0
    1.9360   -0.7075    0.9625 C   0  0  0  0  0  0
    4.8307    0.2607   -1.7943 H   0  0  0  0  0  0
    4.0512    1.7520   -2.3008 H   0  0  0  0  0  0
    4.3787    0.4942   -3.4831 H   0  0  0  0  0  0
    1.6951   -1.9314   -2.1898 H   0  0  0  0  0  0
    3.3727   -1.9841   -1.6662 H   0  0  0  0  0  0
    2.9805   -1.7732   -3.3717 H   0  0  0  0  0  0
    2.2548    1.5614   -0.5717 H   0  0  0  0  0  0
    1.5481    1.7843   -2.9881 H   0  0  0  0  0  0
    0.5731    0.2692   -2.8698 H   0  0  0  0  0  0
    1.6165   -1.6928    1.3024 H   0  0  0  0  0  0
    1.9821    0.0271    1.7673 H   0  0  0  0  0  0
    2.9690   -0.8457    0.6401 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 40  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 38 46  1  0  0  0
 38 47  1  0  0  0
 38 48  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 49  1  0  0  0
 40 50  1  0  0  0
 40 51  1  0  0  0
 41 42  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
 42 54  1  0  0  0
M  END
> <s_m_entry_id>
7863

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34123.0870332714

> <r_psp_Prime_Solv_GB>
-5188.09743496904

> <r_psp_Prime_Coulomb>
-26484.9649258886

> <r_psp_Prime_vdW>
-4050.7106541191

> <r_psp_Prime_Covalent>
4424.9238844438

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.8844966001

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.100872150804

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.860985355293

> <r_psp_Prime_Bond_SGB>
49969.2309906294

> <r_psp_Prime_Angle_Covalent>
2222.98688701919

> <r_psp_Prime_Angle_SGB>
-21654.5896554563

> <r_psp_Prime_Torsion_Covalent>
1734.07601206932

> <r_psp_Prime_NB14_LJ>
4240.00423732774

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25539.8413248675

> <r_psp_Prime_NB14_SGB>
-15618.6502043385

> <r_psp_Prime_NBShort_LJ>
-7875.89760774413

> <r_psp_Prime_NBShort_Lipo>
-2177.8844966001

> <r_psp_Prime_NBShort_Elec>
-53042.6149189856

> <r_psp_Prime_NBShort_SGB>
18018.9423336637

> <r_psp_Prime_NBLong_LJ>
-414.817283702709

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.80866822943

> <r_psp_Prime_NBLong_SGB>
-1162.857175835

> <r_psp_Prime_Self_SGB>
-34740.1737236323

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
787

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oW0NIM10pW0NASF0oW0NIMl0zKUMzKFtDSDNdKVtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0068

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0068

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.504096

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,38654784-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1216

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-7.9427785869371

> <r_i_glide_ligand_efficiency>
-0.317711143477484

> <r_i_glide_ligand_efficiency_sa>
-0.928993018159286

> <r_i_glide_ligand_efficiency_ln>
-1.88267655097084

> <r_i_glide_gscore>
-7.9427785869371

> <r_i_glide_evdw>
-39.2129707336426

> <r_i_glide_ecoul>
-1.52406442165375

> <r_i_glide_energy>
-40.7370351552963

> <r_i_glide_einternal>
13.4887247085571

> <r_i_glide_emodel>
-37.083910200667

> <i_i_glide_confnum>
94

> <i_i_glide_posenum>
379

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
38654784

> <s_rge_R1_s_m_title>
38654784

> <s_rge_R1_s_m_entry_id>
16978

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.519

> <s_rge_R1_s_m_smiles>
[*]N(C)[C@@H](C1)C1(C)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
403

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
519

> <r_rge_R1_r_sd_MW>
99.1741

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
12.03

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.8669

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC1(C)[C@H](C1)NC

> <i_rge_R1_i_sd_canvasUID>
463

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC1(C)[C@H](C1)NC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
adaca5de5c8499bb2761c9e6c73ea984e841fd4f163fde2a5322a2b7

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-36.5480130036158

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.69685745409151

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.5004376892166

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0032670676230282

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.0300611085963

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
25.8810410097103

> <r_psp_MMGBSA_dG_Bind_vdW>
-38.1993060721557

> <r_psp_Lig_Strain_Energy>
11.467444696084

> <r_psp_Lig_Strain_Coulomb>
0.587783605984974

> <r_psp_Lig_Strain_Covalent>
6.50063855733104

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.188865797060045

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.524123672850592

> <r_psp_Lig_Strain_vdW>
4.71428040855849

> <r_psp_Ligand_Energy>
8.71202046599804

> <r_psp_Ligand_Coulomb>
-20.3522544915381

> <r_psp_Ligand_Covalent>
28.0169209331745

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.32980315402322

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-7.42669561615743

> <r_psp_Ligand_vdW>
10.8038527945423

> <r_psp_Complex_Energy>
-34123.0870332714

> <r_psp_Complex_Coulomb>
-26484.9649258886

> <r_psp_Complex_Covalent>
4424.9238844438

> <r_psp_Complex_Hbond>
-550.100872150804

> <r_psp_Complex_Lipo>
-2177.8844966001

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.09743496904

> <r_psp_Complex_vdW>
-4050.7106541191

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.0154576996501

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.28464106011961

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.00020086811400688

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00326706762280082

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.2189269056512

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
26.4051646825628

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-42.9135864807185

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.46192052014463

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.19288078021695

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.66297433742496

> <r_i_glide_lipo>
-4.38165431570207

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.19296472749029

> <r_i_glide_erotb>
0.821098656185444

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1917

> <s_rge_R1_s_st_Chirality_1>
4_S_6_2_5_14

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   339.480

> <r_qp_dipole>
     5.307

> <r_qp_SASA>
   661.438

> <r_qp_FOSA>
   464.867

> <r_qp_FISA>
    40.072

> <r_qp_PISA>
   156.499

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1189.113

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0236822

> <r_qp_ACxDN^.5/SA>
   0.0074833

> <r_qp_glob>
   0.8206502

> <r_qp_QPpolrz>
    40.360

> <r_qp_QPlogPC16>
    11.105

> <r_qp_QPlogPoct>
    17.842

> <r_qp_QPlogPw>
     8.142

> <r_qp_QPlogPo/w>
     4.459

> <r_qp_QPlogS>
    -4.993

> <r_qp_CIQPlogS>
    -3.872

> <r_qp_QPlogHERG>
    -5.907

> <r_qp_QPPCaco>
  1029.912

> <r_qp_QPlogBB>
     0.324

> <r_qp_QPPMDCK>
   565.021

> <r_qp_QPlogKp>
    -3.385

> <r_qp_IP(eV)>
     7.778

> <r_qp_EA(eV)>
     0.314

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.919

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    47.837

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0014208596348074

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,39272369
                    3D
 Structure written by MMmdl.
 53 56  0  0  1  0            999 V2000
   -1.6961    4.5747   -1.5507 C   0  0  0  0  0  0
   -1.3224    3.5348   -0.6922 C   0  0  0  0  0  0
   -0.8297    2.2870   -1.1666 C   0  0  0  0  0  0
   -0.7109    2.1017   -2.5553 C   0  0  0  0  0  0
   -1.0790    3.1355   -3.4146 C   0  0  0  0  0  0
   -1.5619    4.3435   -2.9197 C   0  0  0  0  0  0
   -0.5593    1.4554   -0.0209 C   0  0  0  0  0  0
   -0.8614    2.2245    1.1123 C   0  0  0  0  0  0
   -1.3298    3.4489    0.6787 N   0  0  0  0  0  0
   -0.7530    1.8620    2.5151 C   0  0  0  0  0  0
   -1.0344    2.8519    3.3890 N   0  0  0  0  0  0
   -0.4413    0.7223    2.8618 O   0  0  0  0  0  0
   -1.0068    2.7370    4.8498 C   0  0  0  0  0  0
   -1.9907    1.7094    5.4736 C   0  0  0  0  0  0
   -1.9519    1.6797    7.0138 C   0  0  0  0  0  0
   -0.5216    1.5241    7.5557 C   0  0  0  0  0  0
    0.4034    2.6281    7.0172 C   0  0  0  0  0  0
    0.4106    2.6900    5.4767 C   0  0  0  0  0  0
   -2.0714    5.5174   -1.1801 H   0  0  0  0  0  0
   -0.3406    1.1706   -2.9581 H   0  0  0  0  0  0
   -0.9899    2.9967   -4.4821 H   0  0  0  0  0  0
   -1.8396    5.1225   -3.6147 H   0  0  0  0  0  0
   -1.6270    4.1648    1.3255 H   0  0  0  0  0  0
   -0.9496    3.7938    3.0368 H   0  0  0  0  0  0
   -1.4142    3.6981    5.1691 H   0  0  0  0  0  0
   -3.0097    1.9125    5.1408 H   0  0  0  0  0  0
   -1.7401    0.7072    5.1244 H   0  0  0  0  0  0
   -2.3890    2.6001    7.4041 H   0  0  0  0  0  0
   -2.5788    0.8673    7.3836 H   0  0  0  0  0  0
   -0.5330    1.5482    8.6461 H   0  0  0  0  0  0
   -0.1272    0.5460    7.2756 H   0  0  0  0  0  0
    0.0827    3.5923    7.4147 H   0  0  0  0  0  0
    1.4185    2.4730    7.3849 H   0  0  0  0  0  0
    0.9299    1.8025    5.1111 H   0  0  0  0  0  0
    0.9952    3.5526    5.1536 H   0  0  0  0  0  0
   -0.0288    0.0323   -0.1007 C   0  0  0  0  0  0
    1.5078   -0.0165   -0.0337 C   0  0  0  0  0  0
    2.0638   -1.4533   -0.0678 C   0  0  0  0  0  0
    3.6048   -1.5223   -0.0201 C   0  0  0  0  0  0
    4.1708   -0.9815    1.1553 O   0  0  0  0  0  0
    4.2728   -2.7084   -0.6666 C   0  0  0  0  0  0
    4.3439   -1.3356   -1.3200 C   0  0  0  0  0  0
   -0.4446   -0.5834    0.6964 H   0  0  0  0  0  0
   -0.3677   -0.4462   -1.0206 H   0  0  0  0  0  0
    1.9257    0.5528   -0.8654 H   0  0  0  0  0  0
    1.8446    0.4798    0.8779 H   0  0  0  0  0  0
    1.6588   -2.0187    0.7729 H   0  0  0  0  0  0
    1.6953   -1.9533   -0.9652 H   0  0  0  0  0  0
    5.1260   -1.0460    1.0895 H   0  0  0  0  0  0
    5.2311   -3.0855   -0.3082 H   0  0  0  0  0  0
    3.6936   -3.4537   -1.2125 H   0  0  0  0  0  0
    3.8082   -1.2427   -2.2652 H   0  0  0  0  0  0
    5.3435   -0.9006   -1.3464 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 45  1  0  0  0
 37 46  1  0  0  0
 38 39  1  0  0  0
 38 47  1  0  0  0
 38 48  1  0  0  0
 39 42  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
M  END
> <s_m_entry_id>
7913

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34129.468947775

> <r_psp_Prime_Solv_GB>
-5182.77566107898

> <r_psp_Prime_Coulomb>
-26494.626820516

> <r_psp_Prime_vdW>
-4062.37441717203

> <r_psp_Prime_Covalent>
4436.23045928817

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.12405765769

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.5459166509

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.004776801015

> <r_psp_Prime_Bond_SGB>
49971.9302673597

> <r_psp_Prime_Angle_Covalent>
2224.76262047332

> <r_psp_Prime_Angle_SGB>
-21658.2974702892

> <r_psp_Prime_Torsion_Covalent>
1744.46306201383

> <r_psp_Prime_NB14_LJ>
4239.28728415936

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25532.4767300065

> <r_psp_Prime_NB14_SGB>
-15607.373440943

> <r_psp_Prime_NBShort_LJ>
-7886.78308817875

> <r_psp_Prime_NBShort_Lipo>
-2179.12405765769

> <r_psp_Prime_NBShort_Elec>
-53044.4213115804

> <r_psp_Prime_NBShort_SGB>
18008.8009029496

> <r_psp_Prime_NBLong_LJ>
-414.878613152637

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.31776105795

> <r_psp_Prime_NBLong_SGB>
-1155.86733889669

> <r_psp_Prime_Self_SGB>
-34741.9685812594

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
837

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIMl0xW0NIMl1DMShbT0hdKVtDSDJdW0NIMl1bQ0gyXWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
47.947609

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,39272369-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1219

> <i_i_glide_rotatable_bonds>
8

> <r_i_docking_score>
-8.28690900598598

> <r_i_glide_ligand_efficiency>
-0.331476360239439

> <r_i_glide_ligand_efficiency_sa>
-0.969242756098401

> <r_i_glide_ligand_efficiency_ln>
-1.96424577304189

> <r_i_glide_gscore>
-8.28690900598598

> <r_i_glide_evdw>
-41.0910110473633

> <r_i_glide_ecoul>
-2.74235725402832

> <r_i_glide_energy>
-43.8333683013916

> <r_i_glide_einternal>
5.66705179214478

> <r_i_glide_emodel>
-60.6318892164786

> <i_i_glide_confnum>
258

> <i_i_glide_posenum>
127

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
39272369

> <s_rge_R1_s_m_title>
39272369

> <s_rge_R1_s_m_entry_id>
16980

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.520

> <s_rge_R1_s_m_smiles>
[*]CCCC1(O)CC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
404

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
520

> <r_rge_R1_r_sd_MW>
100.1589

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.3166

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CCCC1(O)CC1

> <i_rge_R1_i_sd_canvasUID>
464

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CCCC1(O)CC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
0990dd47f1f3c4c87edce06343e58d8acb7f6c297ba96c3d366e6c1e

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-35.4869525390823

> <r_psp_MMGBSA_dG_Bind_Coulomb>
2.7003819263482

> <r_psp_MMGBSA_dG_Bind_Covalent>
7.49250794753789

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.448311567718861

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.8073548392854

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
31.5661900778114

> <r_psp_MMGBSA_dG_Bind_vdW>
-50.9903660836744

> <r_psp_Lig_Strain_Energy>
15.9500765848043

> <r_psp_Lig_Strain_Coulomb>
9.30006364076659

> <r_psp_Lig_Strain_Covalent>
7.49270881565093

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.600930785703229

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-2.11790106372268

> <r_psp_Lig_Strain_vdW>
0.67427440640623

> <r_psp_Ligand_Energy>
1.26904549787824

> <r_psp_Ligand_Coulomb>
-38.4113884993534

> <r_psp_Ligand_Covalent>
38.3314255192182

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.79207048092299

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-7.79007079420177

> <r_psp_Ligand_vdW>
11.9311497531381

> <r_psp_Complex_Energy>
-34129.468947775

> <r_psp_Complex_Coulomb>
-26494.626820516

> <r_psp_Complex_Covalent>
4436.23045928817

> <r_psp_Complex_Hbond>
-550.5459166509

> <r_psp_Complex_Lipo>
-2179.12405765769

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5182.77566107898

> <r_psp_Complex_vdW>
-4062.37441717203

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-51.4370291238374

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.59968171445871

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.448311567718633

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.4082856249838

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
33.6840911415356

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-51.6646404900853

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.41947810156329

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.12921715234494

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.41147120991429

> <r_i_glide_lipo>
-4.76133247697672

> <r_i_glide_hbond>
-0.285187261768407

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.91813561357216

> <r_i_glide_erotb>
1.14365048680371

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1420

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   340.464

> <r_qp_dipole>
     4.773

> <r_qp_SASA>
   687.108

> <r_qp_FOSA>
   426.444

> <r_qp_FISA>
    86.009

> <r_qp_PISA>
   174.656

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1200.489

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0189749

> <r_qp_ACxDN^.5/SA>
   0.0081925

> <r_qp_glob>
   0.7950212

> <r_qp_QPpolrz>
    39.063

> <r_qp_QPlogPC16>
    11.921

> <r_qp_QPlogPoct>
    18.696

> <r_qp_QPlogPw>
     9.197

> <r_qp_QPlogPo/w>
     4.617

> <r_qp_QPlogS>
    -6.011

> <r_qp_CIQPlogS>
    -4.899

> <r_qp_QPlogHERG>
    -5.682

> <r_qp_QPPCaco>
  1514.531

> <r_qp_QPlogBB>
    -0.766

> <r_qp_QPPMDCK>
   774.835

> <r_qp_QPlogKp>
    -1.817

> <r_qp_IP(eV)>
     8.346

> <r_qp_EA(eV)>
     0.390

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.737

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    69.142

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00505861336236539

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,39272465
                    3D
 Structure written by MMmdl.
 50 53  0  0  1  0            999 V2000
   -3.3647   -1.7927    0.2495 C   0  0  0  0  0  0
   -2.3069   -0.8783    0.1943 C   0  0  0  0  0  0
   -0.9490   -1.2889    0.0692 C   0  0  0  0  0  0
   -0.6636   -2.6635    0.0159 C   0  0  0  0  0  0
   -1.7152   -3.5765    0.0716 C   0  0  0  0  0  0
   -3.0350   -3.1469    0.1832 C   0  0  0  0  0  0
   -0.1515   -0.0936    0.0272 C   0  0  0  0  0  0
   -1.0104    0.9953    0.1705 C   0  0  0  0  0  0
   -2.2950    0.4977    0.2583 N   0  0  0  0  0  0
   -0.6794    2.3925    0.3190 C   0  0  0  0  0  0
   -1.6735    3.2484    0.0086 N   0  0  0  0  0  0
    0.4333    2.7475    0.7091 O   0  0  0  0  0  0
   -1.5842    4.7094    0.0534 C   0  0  0  0  0  0
   -0.6441    5.3411   -1.0084 C   0  0  0  0  0  0
   -0.6101    6.8814   -0.9656 C   0  0  0  0  0  0
   -2.0175    7.4987   -0.9931 C   0  0  0  0  0  0
   -2.8933    6.9380    0.1388 C   0  0  0  0  0  0
   -2.9690    5.3987    0.1097 C   0  0  0  0  0  0
   -4.3924   -1.4748    0.3453 H   0  0  0  0  0  0
    0.3551   -3.0114   -0.0731 H   0  0  0  0  0  0
   -1.5029   -4.6348    0.0274 H   0  0  0  0  0  0
   -3.8250   -3.8827    0.2239 H   0  0  0  0  0  0
   -3.0936    1.1032    0.3811 H   0  0  0  0  0  0
   -2.5183    2.8711   -0.3944 H   0  0  0  0  0  0
   -1.1293    4.9530    1.0171 H   0  0  0  0  0  0
    0.3724    4.9621   -0.8941 H   0  0  0  0  0  0
   -0.9821    5.0397   -2.0012 H   0  0  0  0  0  0
   -0.0927    7.2041   -0.0609 H   0  0  0  0  0  0
   -0.0219    7.2616   -1.8018 H   0  0  0  0  0  0
   -1.9488    8.5838   -0.9071 H   0  0  0  0  0  0
   -2.4882    7.2973   -1.9566 H   0  0  0  0  0  0
   -2.4910    7.2613    1.1001 H   0  0  0  0  0  0
   -3.8971    7.3595    0.0743 H   0  0  0  0  0  0
   -3.5431    5.1100   -0.7723 H   0  0  0  0  0  0
   -3.5281    5.0498    0.9793 H   0  0  0  0  0  0
    3.3131    2.0034   -0.9249 C   0  0  0  0  0  0
    2.1963    1.4462   -1.8193 C   0  0  0  0  0  0
    1.7293    0.0367   -1.4013 C   0  0  0  0  0  0
    1.2158   -0.0551   -0.0681 O   0  0  0  0  0  0
    2.5873   -1.1295   -1.8408 C   0  0  0  0  0  0
    1.2425   -0.9054   -2.4921 C   0  0  0  0  0  0
    3.5943    3.0099   -1.2353 H   0  0  0  0  0  0
    4.2055    1.3789   -0.9744 H   0  0  0  0  0  0
    3.0014    2.0547    0.1186 H   0  0  0  0  0  0
    1.3454    2.1264   -1.8077 H   0  0  0  0  0  0
    2.5462    1.4393   -2.8527 H   0  0  0  0  0  0
    3.4889   -0.9363   -2.4227 H   0  0  0  0  0  0
    2.7023   -1.9762   -1.1639 H   0  0  0  0  0  0
    0.4494   -1.6229   -2.2930 H   0  0  0  0  0  0
    1.2177   -0.5487   -3.5220 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 45  1  0  0  0
 37 46  1  0  0  0
 38 41  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 40 41  1  0  0  0
 40 47  1  0  0  0
 40 48  1  0  0  0
 41 49  1  0  0  0
 41 50  1  0  0  0
M  END
> <s_m_entry_id>
7883

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34125.9176246443

> <r_psp_Prime_Solv_GB>
-5187.09386693627

> <r_psp_Prime_Coulomb>
-26482.1847597762

> <r_psp_Prime_vdW>
-4059.30763603307

> <r_psp_Prime_Covalent>
4426.88988966066

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.82840408118

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.140313490705

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.296196469812

> <r_psp_Prime_Bond_SGB>
49974.9267905203

> <r_psp_Prime_Angle_Covalent>
2226.557660902

> <r_psp_Prime_Angle_SGB>
-21657.411035216

> <r_psp_Prime_Torsion_Covalent>
1733.03603228885

> <r_psp_Prime_NB14_LJ>
4237.80737298808

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25551.1213082971

> <r_psp_Prime_NB14_SGB>
-15622.5563810553

> <r_psp_Prime_NBShort_LJ>
-7882.27844757397

> <r_psp_Prime_NBShort_Lipo>
-2177.82840408118

> <r_psp_Prime_NBShort_Elec>
-53050.5121240827

> <r_psp_Prime_NBShort_SGB>
18023.1293750632

> <r_psp_Prime_NBLong_LJ>
-414.836561447176

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.20605600942

> <r_psp_Prime_NBLong_SGB>
-1162.74138220779

> <r_psp_Prime_Self_SGB>
-34742.4412340407

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
807

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE9DMyhbQ0gyXVtDSDNdKVtDSDJdW0NIMl0zKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
39.826531

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,39272465-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1746

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-7.65874907234402

> <r_i_glide_ligand_efficiency>
-0.319114544681001

> <r_i_glide_ligand_efficiency_sa>
-0.920485628914918

> <r_i_glide_ligand_efficiency_ln>
-1.83309009010691

> <r_i_glide_gscore>
-7.65874907234402

> <r_i_glide_evdw>
-36.3303718566895

> <r_i_glide_ecoul>
-1.24931752681732

> <r_i_glide_energy>
-37.5796893835068

> <r_i_glide_einternal>
5.037024974823

> <r_i_glide_emodel>
-39.8431293765888

> <i_i_glide_confnum>
13

> <i_i_glide_posenum>
272

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
39272465

> <s_rge_R1_s_m_title>
39272465

> <s_rge_R1_s_m_entry_id>
17450

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.758

> <s_rge_R1_s_m_smiles>
[*]OC1(CC)CC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
617

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
758

> <r_rge_R1_r_sd_MW>
86.1323

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.8604

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CCC1(O)CC1

> <i_rge_R1_i_sd_canvasUID>
699

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CCC1(O)CC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
724be917c2b0926878a6bae77dd51ec60c0838bded89729d4ca3934b

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-43.6134221889006

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.43153670782704

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.8820336598701

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0427084075239463

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.3466808652356

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
29.9128786865231

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.587408554612

> <r_psp_Lig_Strain_Energy>
7.13204943474196

> <r_psp_Lig_Strain_Coulomb>
0.585915171416659

> <r_psp_Lig_Strain_Covalent>
4.88223452798389

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0891749651040525

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.214201244106704

> <r_psp_Lig_Strain_vdW>
1.78892601434402

> <r_psp_Ligand_Energy>
12.9468382784218

> <r_psp_Ligand_Coulomb>
-17.8374091253288

> <r_psp_Ligand_Covalent>
31.6013301793828

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.95709087845998

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.4549652602065

> <r_psp_Ligand_vdW>
11.5949733630342

> <r_psp_Complex_Energy>
-34125.9176246443

> <r_psp_Complex_Coulomb>
-26482.1847597762

> <r_psp_Complex_Covalent>
4426.88988966066

> <r_psp_Complex_Hbond>
-550.140313490705

> <r_psp_Complex_Lipo>
-2177.82840408118

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.09386693627

> <r_psp_Complex_vdW>
-4059.30763603307

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.7454716235879

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.01745187928464

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.042708407523719

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.4358558303347

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
30.1270799306321

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.3763345689608

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.81722592453752

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.72583888680629

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.4386932193424

> <r_i_glide_lipo>
-4.57221205072817

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.95423179524638

> <r_i_glide_erotb>
0.880019047473601

> <r_i_glide_esite>
-0.0084080519859988

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2165

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   326.438

> <r_qp_dipole>
     7.398

> <r_qp_SASA>
   605.828

> <r_qp_FOSA>
   401.256

> <r_qp_FISA>
    40.914

> <r_qp_PISA>
   163.658

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1099.278

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0497860

> <r_qp_ACxDN^.5/SA>
   0.0075866

> <r_qp_glob>
   0.8502645

> <r_qp_QPpolrz>
    36.192

> <r_qp_QPlogPC16>
    10.343

> <r_qp_QPlogPoct>
    16.669

> <r_qp_QPlogPw>
     7.596

> <r_qp_QPlogPo/w>
     4.529

> <r_qp_QPlogS>
    -5.137

> <r_qp_CIQPlogS>
    -4.747

> <r_qp_QPlogHERG>
    -4.735

> <r_qp_QPPCaco>
  4054.280

> <r_qp_QPlogBB>
    -0.115

> <r_qp_QPPMDCK>
  2246.119

> <r_qp_QPlogKp>
    -1.217

> <r_qp_IP(eV)>
     8.421

> <r_qp_EA(eV)>
     0.469

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.687

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    54.398

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.144452818098913

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,39272465
                    3D
 Structure written by MMmdl.
 50 53  0  0  1  0            999 V2000
   -3.4603    1.6728   -0.5282 C   0  0  0  0  0  0
   -2.3364    0.8504   -0.3919 C   0  0  0  0  0  0
   -1.0298    1.3675   -0.1673 C   0  0  0  0  0  0
   -0.8707    2.7615   -0.0769 C   0  0  0  0  0  0
   -1.9875    3.5849   -0.2087 C   0  0  0  0  0  0
   -3.2530    3.0487   -0.4301 C   0  0  0  0  0  0
   -0.1213    0.2520   -0.0852 C   0  0  0  0  0  0
   -0.8999   -0.9049   -0.2263 C   0  0  0  0  0  0
   -2.2069   -0.5165   -0.4356 N   0  0  0  0  0  0
   -0.4789   -2.2906   -0.2437 C   0  0  0  0  0  0
   -1.4424   -3.1759    0.0852 N   0  0  0  0  0  0
    0.6727   -2.6117   -0.5380 O   0  0  0  0  0  0
   -1.2722   -4.6281    0.1803 C   0  0  0  0  0  0
   -0.8474   -5.3575   -1.1239 C   0  0  0  0  0  0
   -0.7381   -6.8864   -0.9637 C   0  0  0  0  0  0
    0.1308   -7.2850    0.2405 C   0  0  0  0  0  0
   -0.3876   -6.6456    1.5390 C   0  0  0  0  0  0
   -0.4987   -5.1116    1.4343 C   0  0  0  0  0  0
   -4.4476    1.2697   -0.6997 H   0  0  0  0  0  0
    0.1038    3.1951    0.0928 H   0  0  0  0  0  0
   -1.8695    4.6564   -0.1396 H   0  0  0  0  0  0
   -4.0963    3.7166   -0.5285 H   0  0  0  0  0  0
   -2.9439   -1.1893   -0.5894 H   0  0  0  0  0  0
   -2.2275   -2.8045    0.5997 H   0  0  0  0  0  0
   -2.2950   -4.9744    0.3395 H   0  0  0  0  0  0
   -1.5452   -5.1266   -1.9300 H   0  0  0  0  0  0
    0.1310   -4.9956   -1.4411 H   0  0  0  0  0  0
   -1.7369   -7.3092   -0.8448 H   0  0  0  0  0  0
   -0.3309   -7.3257   -1.8754 H   0  0  0  0  0  0
    0.1488   -8.3708    0.3418 H   0  0  0  0  0  0
    1.1631   -6.9772    0.0664 H   0  0  0  0  0  0
   -1.3666   -7.0621    1.7802 H   0  0  0  0  0  0
    0.2666   -6.9124    2.3699 H   0  0  0  0  0  0
    0.5143   -4.7075    1.4014 H   0  0  0  0  0  0
   -0.9646   -4.7203    2.3400 H   0  0  0  0  0  0
    1.3768    0.3825    0.1513 C   0  0  0  0  0  0
    1.7534    0.6162    1.6312 C   0  0  0  0  0  0
    1.3849   -0.5337    2.5996 C   0  0  0  0  0  0
    0.0105   -0.6122    2.9139 O   0  0  0  0  0  0
    2.1591   -1.8203    2.4661 C   0  0  0  0  0  0
    2.3879   -0.9089    3.6615 C   0  0  0  0  0  0
    1.9211   -0.4869   -0.2131 H   0  0  0  0  0  0
    1.7657    1.2104   -0.4425 H   0  0  0  0  0  0
    2.8309    0.7844    1.6664 H   0  0  0  0  0  0
    1.3104    1.5476    1.9869 H   0  0  0  0  0  0
   -0.1255   -1.3697    3.4873 H   0  0  0  0  0  0
    1.7036   -2.7811    2.7076 H   0  0  0  0  0  0
    2.9972   -1.9027    1.7734 H   0  0  0  0  0  0
    3.3712   -0.4392    3.7039 H   0  0  0  0  0  0
    2.0732   -1.3345    4.6148 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 41  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 39 46  1  0  0  0
 40 41  1  0  0  0
 40 47  1  0  0  0
 40 48  1  0  0  0
 41 49  1  0  0  0
 41 50  1  0  0  0
M  END
> <s_m_entry_id>
7717

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34133.6493419232

> <r_psp_Prime_Solv_GB>
-5185.66574573956

> <r_psp_Prime_Coulomb>
-26497.982175868

> <r_psp_Prime_vdW>
-4056.47572571454

> <r_psp_Prime_Covalent>
4431.04400025686

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.59449483715

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.722666033257

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.541241106406

> <r_psp_Prime_Bond_SGB>
49980.0783530442

> <r_psp_Prime_Angle_Covalent>
2224.15931955859

> <r_psp_Prime_Angle_SGB>
-21661.6309768992

> <r_psp_Prime_Torsion_Covalent>
1739.34343959187

> <r_psp_Prime_NB14_LJ>
4238.06025198477

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25523.5442495737

> <r_psp_Prime_NB14_SGB>
-15611.4906161717

> <r_psp_Prime_NBShort_LJ>
-7879.97528645006

> <r_psp_Prime_NBShort_Lipo>
-2177.59449483715

> <r_psp_Prime_NBShort_Elec>
-53037.6205801756

> <r_psp_Prime_NBShort_SGB>
18016.9962784077

> <r_psp_Prime_NBLong_LJ>
-414.560691249252

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.0941547339

> <r_psp_Prime_NBLong_SGB>
-1162.30554019022

> <r_psp_Prime_Self_SGB>
-34747.3132439304

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
641

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NIMl1DMyhbT0hdKVtDSDJdW0NIMl0zKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
45.08364

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,39272465-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1745

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-8.70407521493054

> <r_i_glide_ligand_efficiency>
-0.362669800622106

> <r_i_glide_ligand_efficiency_sa>
-1.0461207271132

> <r_i_glide_ligand_efficiency_ln>
-2.08328460291898

> <r_i_glide_gscore>
-8.70407521493054

> <r_i_glide_evdw>
-39.6940803527832

> <r_i_glide_ecoul>
-3.68080449104309

> <r_i_glide_energy>
-43.3748848438263

> <r_i_glide_einternal>
8.11143016815186

> <r_i_glide_emodel>
-61.1550733851954

> <i_i_glide_confnum>
172

> <i_i_glide_posenum>
18

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
39272465

> <s_rge_R1_s_m_title>
39272465

> <s_rge_R1_s_m_entry_id>
17449

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.758

> <s_rge_R1_s_m_smiles>
[*]CCC1(O)CC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
617

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
758

> <r_rge_R1_r_sd_MW>
86.1323

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.8604

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CCC1(O)CC1

> <i_rge_R1_i_sd_canvasUID>
699

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CCC1(O)CC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
ca885508f1e89b2121fb4c5e7e2a11ba139a365b166bf0ba29af6806

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-44.6793497326144

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-9.49197830189223

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.13776589834288

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.625060950076204

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.3959928678014

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
31.5932348374508

> <r_psp_MMGBSA_dG_Bind_vdW>
-43.8973183485455

> <r_psp_Lig_Strain_Energy>
7.51022278511888

> <r_psp_Lig_Strain_Coulomb>
1.56693299156008

> <r_psp_Lig_Strain_Covalent>
3.13796676645879

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.000802919686724302

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.764148446796952

> <r_psp_Lig_Strain_vdW>
3.57027439358377

> <r_psp_Ligand_Energy>
6.2810485431971

> <r_psp_Ligand_Coulomb>
-29.5743836231165

> <r_psp_Ligand_Covalent>
37.4997085371104

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.67386963187147

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.7072002144206

> <r_psp_Ligand_vdW>
10.7367934754953

> <r_psp_Complex_Energy>
-34133.6493419232

> <r_psp_Complex_Coulomb>
-26497.982175868

> <r_psp_Complex_Covalent>
4431.04400025686

> <r_psp_Complex_Hbond>
-550.722666033257

> <r_psp_Complex_Lipo>
-2177.59449483715

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5185.66574573956

> <r_psp_Complex_vdW>
-4056.47572571454

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-52.1895725176801

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-11.0589112934904

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868114916375

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.625060950075977

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.3951899481099

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
32.3573832842494

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-47.467592742134

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.86163957219226

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.7924593582884

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.6938185927809

> <r_i_glide_lipo>
-4.87569878546785

> <r_i_glide_hbond>
-0.32

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.02757459513538

> <r_i_glide_erotb>
1.05602285696832

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
693

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   326.438

> <r_qp_dipole>
     4.721

> <r_qp_SASA>
   604.317

> <r_qp_FOSA>
   370.992

> <r_qp_FISA>
    69.517

> <r_qp_PISA>
   163.809

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1093.060

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0203868

> <r_qp_ACxDN^.5/SA>
   0.0093149

> <r_qp_glob>
   0.8491728

> <r_qp_QPpolrz>
    35.302

> <r_qp_QPlogPC16>
    10.712

> <r_qp_QPlogPoct>
    17.512

> <r_qp_QPlogPw>
     9.032

> <r_qp_QPlogPo/w>
     4.068

> <r_qp_QPlogS>
    -4.717

> <r_qp_CIQPlogS>
    -4.619

> <r_qp_QPlogHERG>
    -4.754

> <r_qp_QPPCaco>
  2171.066

> <r_qp_QPlogBB>
    -0.441

> <r_qp_QPPMDCK>
  1143.546

> <r_qp_QPlogKp>
    -1.648

> <r_qp_IP(eV)>
     8.212

> <r_qp_EA(eV)>
     0.238

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.516

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    65.226

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.141052969141806

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,39272467
                    3D
 Structure written by MMmdl.
 53 56  0  0  1  0            999 V2000
   -2.3643    4.2653   -1.3948 C   0  0  0  0  0  0
   -1.6081    3.4133   -0.5825 C   0  0  0  0  0  0
   -1.3036    2.0729   -0.9495 C   0  0  0  0  0  0
   -1.7841    1.5934   -2.1810 C   0  0  0  0  0  0
   -2.5347    2.4393   -2.9956 C   0  0  0  0  0  0
   -2.8171    3.7459   -2.6074 C   0  0  0  0  0  0
   -0.5195    1.4928    0.1118 C   0  0  0  0  0  0
   -0.3483    2.4953    1.0766 C   0  0  0  0  0  0
   -1.0240    3.6186    0.6435 N   0  0  0  0  0  0
    0.3677    2.4303    2.3386 C   0  0  0  0  0  0
    0.4712    3.6007    3.0018 N   0  0  0  0  0  0
    0.8381    1.3727    2.7596 O   0  0  0  0  0  0
    1.1611    3.8064    4.2771 C   0  0  0  0  0  0
    2.7055    3.6570    4.2183 C   0  0  0  0  0  0
    3.4053    3.9355    5.5631 C   0  0  0  0  0  0
    2.9748    5.2768    6.1783 C   0  0  0  0  0  0
    1.4476    5.3522    6.3330 C   0  0  0  0  0  0
    0.7123    5.0988    5.0020 C   0  0  0  0  0  0
   -2.5895    5.2813   -1.1059 H   0  0  0  0  0  0
   -1.5745    0.5828   -2.4996 H   0  0  0  0  0  0
   -2.9033    2.0757   -3.9437 H   0  0  0  0  0  0
   -3.4020    4.3739   -3.2634 H   0  0  0  0  0  0
   -1.0526    4.4669    1.1898 H   0  0  0  0  0  0
    0.1369    4.4367    2.5466 H   0  0  0  0  0  0
    0.8232    3.0029    4.9369 H   0  0  0  0  0  0
    2.9811    2.6584    3.8768 H   0  0  0  0  0  0
    3.0992    4.3607    3.4831 H   0  0  0  0  0  0
    3.1765    3.1289    6.2615 H   0  0  0  0  0  0
    4.4873    3.9196    5.4274 H   0  0  0  0  0  0
    3.4540    5.4123    7.1487 H   0  0  0  0  0  0
    3.3213    6.0980    5.5490 H   0  0  0  0  0  0
    1.1230    4.6166    7.0707 H   0  0  0  0  0  0
    1.1635    6.3263    6.7330 H   0  0  0  0  0  0
    0.9032    5.9529    4.3501 H   0  0  0  0  0  0
   -0.3631    5.0747    5.1846 H   0  0  0  0  0  0
    0.0096    0.0651    0.1128 C   0  0  0  0  0  0
    1.4874   -0.0451   -0.3394 C   0  0  2  0  0  0
    1.7017    0.4156   -1.7970 C   0  0  0  0  0  0
    2.0471   -1.4730   -0.1104 C   0  0  0  0  0  0
    1.4100   -2.4829   -0.8676 O   0  0  0  0  0  0
    3.5263   -1.6035    0.1602 C   0  0  0  0  0  0
    2.5227   -1.8133    1.2809 C   0  0  0  0  0  0
   -0.0970   -0.3755    1.1044 H   0  0  0  0  0  0
   -0.6119   -0.5672   -0.5227 H   0  0  0  0  0  0
    2.0622    0.6401    0.2874 H   0  0  0  0  0  0
    1.1127   -0.1793   -2.4956 H   0  0  0  0  0  0
    2.7491    0.3266   -2.0868 H   0  0  0  0  0  0
    1.4208    1.4600   -1.9330 H   0  0  0  0  0  0
    1.8107   -3.3262   -0.6450 H   0  0  0  0  0  0
    4.0773   -2.5004   -0.1245 H   0  0  0  0  0  0
    4.1610   -0.7230    0.2648 H   0  0  0  0  0  0
    2.5384   -1.0598    2.0690 H   0  0  0  0  0  0
    2.4804   -2.8341    1.6617 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 45  1  0  0  0
 38 46  1  0  0  0
 38 47  1  0  0  0
 38 48  1  0  0  0
 39 42  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
M  END
> <s_m_entry_id>
7872

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34128.6438714795

> <r_psp_Prime_Solv_GB>
-5189.93270971991

> <r_psp_Prime_Coulomb>
-26491.8520128639

> <r_psp_Prime_vdW>
-4056.85547529033

> <r_psp_Prime_Covalent>
4435.06787109144

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.69940001938

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.119610689799

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.714793868903

> <r_psp_Prime_Bond_SGB>
49980.406299273

> <r_psp_Prime_Angle_Covalent>
2224.64992604332

> <r_psp_Prime_Angle_SGB>
-21660.6795706304

> <r_psp_Prime_Torsion_Covalent>
1742.70315117922

> <r_psp_Prime_NB14_LJ>
4241.02567927679

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25555.5757275063

> <r_psp_Prime_NB14_SGB>
-15619.3197514517

> <r_psp_Prime_NBShort_LJ>
-7882.45493804403

> <r_psp_Prime_NBShort_Lipo>
-2178.69940001938

> <r_psp_Prime_NBShort_Elec>
-53066.8619534098

> <r_psp_Prime_NBShort_SGB>
18021.027645472

> <r_psp_Prime_NBLong_LJ>
-415.42621652308

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.43421303951

> <r_psp_Prime_NBLong_SGB>
-1163.47304981506

> <r_psp_Prime_Self_SGB>
-34747.8942825677

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
796

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NASF0oW0NIM10pQzMoW09IXSlbQ0gyXVtDSDJdMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
44.58331

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,39272467-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1222

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.24942834614188

> <r_i_glide_ligand_efficiency>
-0.289977133845675

> <r_i_glide_ligand_efficiency_sa>
-0.847898282131121

> <r_i_glide_ligand_efficiency_ln>
-1.71833176587233

> <r_i_glide_gscore>
-7.24942834614188

> <r_i_glide_evdw>
-33.9171867370605

> <r_i_glide_ecoul>
-0.630190789699554

> <r_i_glide_energy>
-34.5473775267601

> <r_i_glide_einternal>
3.34348106384277

> <r_i_glide_emodel>
-34.0011309972421

> <i_i_glide_confnum>
213

> <i_i_glide_posenum>
232

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
39272467

> <s_rge_R1_s_m_title>
39272467

> <s_rge_R1_s_m_entry_id>
16982

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.521

> <s_rge_R1_s_m_smiles>
[*]CC(C)C1(O)CC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
405

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
521

> <r_rge_R1_r_sd_MW>
100.1589

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.1797

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(C)C1(O)CC1

> <i_rge_R1_i_sd_canvasUID>
465

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(C)C1(O)CC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
0aaacd3f4a3f57ce64c336936431e6473a78b4372866eb6eb02ad1c8

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-39.4143918340997

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.53765433270746

> <r_psp_MMGBSA_dG_Bind_Covalent>
9.47988989110581

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0220056066177676

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.998384465152

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
26.6664594855483

> <r_psp_MMGBSA_dG_Bind_vdW>
-44.0026968061893

> <r_psp_Lig_Strain_Energy>
14.9470547340349

> <r_psp_Lig_Strain_Coulomb>
-1.67690208403929

> <r_psp_Lig_Strain_Covalent>
9.48009075921906

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.296021553166595

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
1.52999876366533

> <r_psp_Lig_Strain_vdW>
5.31784574202313

> <r_psp_Ligand_Energy>
6.02156108842647

> <r_psp_Ligand_Coulomb>
-27.39854458824

> <r_psp_Ligand_Covalent>
35.181455378924

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.17638321674331

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.0473888428644

> <r_psp_Ligand_vdW>
10.4624223573502

> <r_psp_Complex_Energy>
-34128.6438714795

> <r_psp_Complex_Coulomb>
-26491.8520128639

> <r_psp_Complex_Covalent>
4435.06787109144

> <r_psp_Complex_Hbond>
-550.119610689799

> <r_psp_Complex_Lipo>
-2178.69940001938

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.93270971991

> <r_psp_Complex_vdW>
-4056.85547529033

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-54.3614465680876

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.86075224870729

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0220056066175403

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.2944060183136

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
25.1364607218848

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.320542548217

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.57657567336399

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.36486351004598

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.34239201869161

> <r_i_glide_lipo>
-4.4979696512476

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.94134258541807

> <r_i_glide_erotb>
0.980271845831755

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2353

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   340.464

> <r_qp_dipole>
     5.832

> <r_qp_SASA>
   664.002

> <r_qp_FOSA>
   421.626

> <r_qp_FISA>
    79.891

> <r_qp_PISA>
   162.485

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1174.183

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0289622

> <r_qp_ACxDN^.5/SA>
   0.0084776

> <r_qp_glob>
   0.8106246

> <r_qp_QPpolrz>
    38.536

> <r_qp_QPlogPC16>
    11.519

> <r_qp_QPlogPoct>
    18.690

> <r_qp_QPlogPw>
     9.237

> <r_qp_QPlogPo/w>
     4.486

> <r_qp_QPlogS>
    -5.764

> <r_qp_CIQPlogS>
    -4.899

> <r_qp_QPlogHERG>
    -5.371

> <r_qp_QPPCaco>
  1730.997

> <r_qp_QPlogBB>
    -0.609

> <r_qp_QPPMDCK>
   895.200

> <r_qp_QPlogKp>
    -1.843

> <r_qp_IP(eV)>
     8.348

> <r_qp_EA(eV)>
     0.393

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.716

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    69.923

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00840376059634426

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,39272467
                    3D
 Structure written by MMmdl.
 53 56  0  0  1  0            999 V2000
    3.0643   -4.1935   -1.6803 C   0  0  0  0  0  0
    2.6582   -3.3007   -0.6824 C   0  0  0  0  0  0
    2.1487   -2.0039   -0.9783 C   0  0  0  0  0  0
    2.0603   -1.6085   -2.3234 C   0  0  0  0  0  0
    2.4649   -2.4953   -3.3195 C   0  0  0  0  0  0
    2.9546   -3.7590   -3.0015 C   0  0  0  0  0  0
    1.8298   -1.3851    0.2814 C   0  0  0  0  0  0
    2.1683   -2.2781    1.2954 C   0  0  0  0  0  0
    2.6486   -3.4223    0.6896 N   0  0  0  0  0  0
    2.0430   -2.0983    2.7269 C   0  0  0  0  0  0
    2.4686   -3.1351    3.4772 N   0  0  0  0  0  0
    1.5638   -1.0674    3.2019 O   0  0  0  0  0  0
    2.4535   -3.1944    4.9404 C   0  0  0  0  0  0
    2.5287   -4.6407    5.4865 C   0  0  0  0  0  0
    2.5355   -4.7222    7.0256 C   0  0  0  0  0  0
    3.6056   -3.8135    7.6514 C   0  0  0  0  0  0
    3.4438   -2.3586    7.1825 C   0  0  0  0  0  0
    3.4490   -2.2347    5.6460 C   0  0  0  0  0  0
    3.4495   -5.1755   -1.4483 H   0  0  0  0  0  0
    1.6836   -0.6336   -2.5893 H   0  0  0  0  0  0
    2.3978   -2.1978   -4.3559 H   0  0  0  0  0  0
    3.2588   -4.4200   -3.7999 H   0  0  0  0  0  0
    2.9511   -4.2225    1.2254 H   0  0  0  0  0  0
    2.9295   -3.9026    3.0123 H   0  0  0  0  0  0
    1.4621   -2.8490    5.2455 H   0  0  0  0  0  0
    1.6988   -5.2338    5.0990 H   0  0  0  0  0  0
    3.4467   -5.1069    5.1248 H   0  0  0  0  0  0
    1.5530   -4.4390    7.4063 H   0  0  0  0  0  0
    2.6957   -5.7540    7.3407 H   0  0  0  0  0  0
    3.5455   -3.8628    8.7392 H   0  0  0  0  0  0
    4.5987   -4.1772    7.3832 H   0  0  0  0  0  0
    2.5081   -1.9557    7.5731 H   0  0  0  0  0  0
    4.2373   -1.7417    7.6059 H   0  0  0  0  0  0
    4.4583   -2.4548    5.2945 H   0  0  0  0  0  0
    3.2401   -1.1992    5.3742 H   0  0  0  0  0  0
    0.0958    2.6200    0.6169 C   0  0  0  0  0  0
   -0.2418    1.5846   -0.4716 C   0  0  0  0  0  0
    0.5436    1.8580   -1.7655 C   0  0  0  0  0  0
   -0.0252    0.1389    0.0360 C   0  0  0  0  0  0
    1.3218   -0.1241    0.4647 O   0  0  0  0  0  0
   -0.9390   -0.9574   -0.5105 C   0  0  0  0  0  0
   -1.1269   -0.4520    0.8975 C   0  0  0  0  0  0
    1.1486    2.5758    0.8988 H   0  0  0  0  0  0
   -0.4942    2.4514    1.5185 H   0  0  0  0  0  0
   -0.1131    3.6348    0.2764 H   0  0  0  0  0  0
   -1.2985    1.7147   -0.7126 H   0  0  0  0  0  0
    1.6164    1.7268   -1.6182 H   0  0  0  0  0  0
    0.3803    2.8760   -2.1206 H   0  0  0  0  0  0
    0.2295    1.1846   -2.5634 H   0  0  0  0  0  0
   -1.6828   -0.6915   -1.2617 H   0  0  0  0  0  0
   -0.5886   -1.9813   -0.6348 H   0  0  0  0  0  0
   -0.8526   -1.1069    1.7244 H   0  0  0  0  0  0
   -2.0063    0.1516    1.1238 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 46  1  0  0  0
 38 47  1  0  0  0
 38 48  1  0  0  0
 38 49  1  0  0  0
 39 42  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 41 42  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
M  END
> <s_m_entry_id>
8015

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34121.5520040911

> <r_psp_Prime_Solv_GB>
-5188.36659964583

> <r_psp_Prime_Coulomb>
-26478.5842242591

> <r_psp_Prime_vdW>
-4054.33709074859

> <r_psp_Prime_Covalent>
4425.44041762123

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.35048267582

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.101490395435

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.140847314769

> <r_psp_Prime_Bond_SGB>
49974.8667501077

> <r_psp_Prime_Angle_Covalent>
2225.59844263405

> <r_psp_Prime_Angle_SGB>
-21656.4515185164

> <r_psp_Prime_Torsion_Covalent>
1732.70112767241

> <r_psp_Prime_NB14_LJ>
4240.3001906295

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25568.5430305692

> <r_psp_Prime_NB14_SGB>
-15627.7537336768

> <r_psp_Prime_NBShort_LJ>
-7879.51120813177

> <r_psp_Prime_NBShort_Lipo>
-2179.35048267582

> <r_psp_Prime_NBShort_Elec>
-53064.8211475448

> <r_psp_Prime_NBShort_SGB>
18026.4233728619

> <r_psp_Prime_NBLong_LJ>
-415.126073246316

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.69389271646

> <r_psp_Prime_NBLong_SGB>
-1162.80424090985

> <r_psp_Prime_Self_SGB>
-34742.6472295124

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
939

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE9DMyhbQ0hdKFtDSDNdKVtDSDNdKVtDSDJdW0NIMl0zKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
38.212049

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,39272467-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1223

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-7.97949266118273

> <r_i_glide_ligand_efficiency>
-0.319179706447309

> <r_i_glide_ligand_efficiency_sa>
-0.933287122328129

> <r_i_glide_ligand_efficiency_ln>
-1.89137888679907

> <r_i_glide_gscore>
-7.97949266118273

> <r_i_glide_evdw>
-38.5333442687988

> <r_i_glide_ecoul>
-1.17476558685303

> <r_i_glide_energy>
-39.7081098556519

> <r_i_glide_einternal>
8.37532424926758

> <r_i_glide_emodel>
-50.4455250037355

> <i_i_glide_confnum>
20

> <i_i_glide_posenum>
390

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
39272467

> <s_rge_R1_s_m_title>
39272467

> <s_rge_R1_s_m_entry_id>
16983

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.521

> <s_rge_R1_s_m_smiles>
[*]OC1(C(C)C)CC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
405

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
521

> <r_rge_R1_r_sd_MW>
100.1589

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.1797

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(C)C1(O)CC1

> <i_rge_R1_i_sd_canvasUID>
465

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(C)C1(O)CC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
c9f078589d66305a28fba0145c0b00bcee3973702d7361ae5ccf7808

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-43.0893959043533

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.75202937747963

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.95093455002279

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0038853122537148

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.6216249493486

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.3091378062563

> <r_psp_MMGBSA_dG_Bind_vdW>
-42.9719286214627

> <r_psp_Lig_Strain_Energy>
6.99708786416383

> <r_psp_Lig_Strain_Coulomb>
-0.159774515557096

> <r_psp_Lig_Strain_Covalent>
3.95113541813637

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0527422405191551

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.288596850935818

> <r_psp_Lig_Strain_vdW>
2.86438787012956

> <r_psp_Ligand_Energy>
16.7884325470711

> <r_psp_Ligand_Coulomb>
-13.9163809385987

> <r_psp_Ligand_Covalent>
31.0829572497944

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.20422538898806

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.1239570894961

> <r_psp_Ligand_vdW>
11.9500387143595

> <r_psp_Complex_Energy>
-34121.5520040911

> <r_psp_Complex_Coulomb>
-26478.5842242591

> <r_psp_Complex_Covalent>
4425.44041762123

> <r_psp_Complex_Hbond>
-550.101490395435

> <r_psp_Complex_Lipo>
-2179.35048267582

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.36659964583

> <r_psp_Complex_vdW>
-4054.33709074859

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.0864837684639

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.5922548619601

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00388531225348743

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.674367189863

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.0205409553228

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-45.8363164915968

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.72357583617413

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.5853637542612

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.2134781143267

> <r_i_glide_lipo>
-4.70178180071062

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.99172201386401

> <r_i_glide_erotb>
0.816893204859796

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1871

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   340.464

> <r_qp_dipole>
     6.413

> <r_qp_SASA>
   659.685

> <r_qp_FOSA>
   463.109

> <r_qp_FISA>
    43.554

> <r_qp_PISA>
   153.022

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1174.798

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0350024

> <r_qp_ACxDN^.5/SA>
   0.0069673

> <r_qp_glob>
   0.8162143

> <r_qp_QPpolrz>
    39.112

> <r_qp_QPlogPC16>
    10.971

> <r_qp_QPlogPoct>
    17.381

> <r_qp_QPlogPw>
     7.671

> <r_qp_QPlogPo/w>
     4.964

> <r_qp_QPlogS>
    -6.096

> <r_qp_CIQPlogS>
    -5.031

> <r_qp_QPlogHERG>
    -5.236

> <r_qp_QPPCaco>
  3827.204

> <r_qp_QPlogBB>
    -0.174

> <r_qp_QPPMDCK>
  2110.455

> <r_qp_QPlogKp>
    -1.303

> <r_qp_IP(eV)>
     8.371

> <r_qp_EA(eV)>
     0.474

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.879

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    56.554

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0135897100900115

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,39272467
                    3D
 Structure written by MMmdl.
 53 56  0  0  1  0            999 V2000
   -0.8342    4.8394   -1.5142 C   0  0  0  0  0  0
   -0.9075    3.6869   -0.7238 C   0  0  0  0  0  0
   -0.3040    2.4564   -1.1037 C   0  0  0  0  0  0
    0.3922    2.4034   -2.3240 C   0  0  0  0  0  0
    0.4685    3.5483   -3.1151 C   0  0  0  0  0  0
   -0.1332    4.7384   -2.7159 C   0  0  0  0  0  0
   -0.5730    1.4929   -0.0661 C   0  0  0  0  0  0
   -1.3329    2.1565    0.9094 C   0  0  0  0  0  0
   -1.5076    3.4609    0.4906 N   0  0  0  0  0  0
   -1.8405    1.6535    2.1746 C   0  0  0  0  0  0
   -2.6424    2.5012    2.8526 N   0  0  0  0  0  0
   -1.5398    0.5354    2.5933 O   0  0  0  0  0  0
   -3.2883    2.2234    4.1375 C   0  0  0  0  0  0
   -3.6969    3.5078    4.8993 C   0  0  0  0  0  0
   -4.4065    3.2348    6.2404 C   0  0  0  0  0  0
   -5.5830    2.2577    6.0866 C   0  0  0  0  0  0
   -5.1311    0.9426    5.4316 C   0  0  0  0  0  0
   -4.4293    1.1725    4.0787 C   0  0  0  0  0  0
   -1.2958    5.7691   -1.2158 H   0  0  0  0  0  0
    0.8652    1.4885   -2.6497 H   0  0  0  0  0  0
    1.0029    3.5119   -4.0531 H   0  0  0  0  0  0
   -0.0545    5.6065   -3.3540 H   0  0  0  0  0  0
   -2.0187    4.1336    1.0432 H   0  0  0  0  0  0
   -2.9091    3.3657    2.4058 H   0  0  0  0  0  0
   -2.5208    1.7741    4.7736 H   0  0  0  0  0  0
   -2.8219    4.1349    5.0769 H   0  0  0  0  0  0
   -4.3799    4.0860    4.2747 H   0  0  0  0  0  0
   -3.6881    2.8263    6.9529 H   0  0  0  0  0  0
   -4.7579    4.1733    6.6709 H   0  0  0  0  0  0
   -6.0272    2.0538    7.0618 H   0  0  0  0  0  0
   -6.3666    2.7186    5.4831 H   0  0  0  0  0  0
   -4.4507    0.4189    6.1049 H   0  0  0  0  0  0
   -5.9885    0.2823    5.2954 H   0  0  0  0  0  0
   -5.1818    1.5105    3.3644 H   0  0  0  0  0  0
   -4.0508    0.2184    3.7095 H   0  0  0  0  0  0
   -0.0826    0.0508   -0.1037 C   0  0  0  0  0  0
    1.4162   -0.0971    0.2614 C   0  0  1  0  0  0
    1.7164    0.3075    1.7204 C   0  0  0  0  0  0
    1.9410   -1.5233   -0.0475 C   0  0  0  0  0  0
    1.3108   -2.5544    0.6864 O   0  0  0  0  0  0
    2.3658   -1.8094   -1.4673 C   0  0  0  0  0  0
    3.4081   -1.6676   -0.3717 C   0  0  0  0  0  0
   -0.6757   -0.5931    0.5444 H   0  0  0  0  0  0
   -0.2495   -0.3588   -1.1010 H   0  0  0  0  0  0
    1.9679    0.6022   -0.3700 H   0  0  0  0  0  0
    1.1788   -0.3230    2.4294 H   0  0  0  0  0  0
    1.4324    1.3416    1.9166 H   0  0  0  0  0  0
    2.7805    0.2192    1.9412 H   0  0  0  0  0  0
    1.6897   -3.3939    0.4165 H   0  0  0  0  0  0
    2.2899   -2.8116   -1.8901 H   0  0  0  0  0  0
    2.3753   -1.0227   -2.2226 H   0  0  0  0  0  0
    4.0553   -0.7938   -0.4551 H   0  0  0  0  0  0
    3.9511   -2.5861   -0.1465 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 45  1  0  0  0
 38 46  1  0  0  0
 38 47  1  0  0  0
 38 48  1  0  0  0
 39 42  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
M  END
> <s_m_entry_id>
7876

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34129.9128090678

> <r_psp_Prime_Solv_GB>
-5190.08431762522

> <r_psp_Prime_Coulomb>
-26493.4288108424

> <r_psp_Prime_vdW>
-4058.50459033772

> <r_psp_Prime_Covalent>
4438.91662593831

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.64684677486

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.912335438338

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.229755557803

> <r_psp_Prime_Bond_SGB>
49976.6597116703

> <r_psp_Prime_Angle_Covalent>
2227.58569606316

> <r_psp_Prime_Angle_SGB>
-21658.6702252693

> <r_psp_Prime_Torsion_Covalent>
1743.10117431735

> <r_psp_Prime_NB14_LJ>
4239.55117116355

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25550.3086822604

> <r_psp_Prime_NB14_SGB>
-15618.2849277203

> <r_psp_Prime_NBShort_LJ>
-7883.28346635992

> <r_psp_Prime_NBShort_Lipo>
-2179.64684677486

> <r_psp_Prime_NBShort_Elec>
-53059.7261403682

> <r_psp_Prime_NBShort_SGB>
18020.7377359698

> <r_psp_Prime_NBLong_LJ>
-414.772295141349

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1015.98864726529

> <r_psp_Prime_NBLong_SGB>
-1165.6013306665

> <r_psp_Prime_Self_SGB>
-34744.9252816091

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
800

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NAQEhdKFtDSDNdKUMzKFtPSF0pW0NIMl1bQ0gyXTMpYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
44.413107

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,39272467-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1221

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-8.73495971573665

> <r_i_glide_ligand_efficiency>
-0.349398388629466

> <r_i_glide_ligand_efficiency_sa>
-1.02164708495937

> <r_i_glide_ligand_efficiency_ln>
-2.07044721824908

> <r_i_glide_gscore>
-8.73495971573665

> <r_i_glide_evdw>
-41.343318939209

> <r_i_glide_ecoul>
-2.5388777256012

> <r_i_glide_energy>
-43.8821966648102

> <r_i_glide_einternal>
10.1910486221313

> <r_i_glide_emodel>
-62.0370544140664

> <i_i_glide_confnum>
177

> <i_i_glide_posenum>
389

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
39272467

> <s_rge_R1_s_m_title>
39272467

> <s_rge_R1_s_m_entry_id>
16982

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.521

> <s_rge_R1_s_m_smiles>
[*]CC(C)C1(O)CC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
405

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
521

> <r_rge_R1_r_sd_MW>
100.1589

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.1797

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(C)C1(O)CC1

> <i_rge_R1_i_sd_canvasUID>
465

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(C)C1(O)CC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
f2c774939c3023586e8ae608c8c7f8a666c8b3aa1623cf6fd476c58f

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-45.2007652631873

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-9.59310213740537

> <r_psp_MMGBSA_dG_Bind_Covalent>
11.5196638052012

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.814730355156598

> <r_psp_MMGBSA_dG_Bind_Lipo>
-27.0820032159195

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
26.5784732574612

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.8090666172884

> <r_psp_Lig_Strain_Energy>
17.4527578627788

> <r_psp_Lig_Strain_Coulomb>
1.28033689537335

> <r_psp_Lig_Strain_Covalent>
11.5198646733145

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.12509099287438

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.50774224612542

> <r_psp_Lig_Strain_vdW>
6.28538953309086

> <r_psp_Ligand_Energy>
10.5389969291692

> <r_psp_Ligand_Coulomb>
-24.9198947620364

> <r_psp_Ligand_Covalent>
36.9904363117033

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.04021122146243

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.1110105200949

> <r_psp_Ligand_vdW>
10.6196771210596

> <r_psp_Complex_Energy>
-34129.9128090678

> <r_psp_Complex_Coulomb>
-26493.4288108424

> <r_psp_Complex_Covalent>
4438.91662593831

> <r_psp_Complex_Hbond>
-550.912335438338

> <r_psp_Complex_Lipo>
-2179.64684677486

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.08431762522

> <r_psp_Complex_vdW>
-4058.50459033772

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-62.6535231259113

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-10.8734390328173

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.814730355156371

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.95691222304

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.0862155035884

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-52.0944561503838

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.80803061052749

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.71204591579124

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.7139359250042

> <r_i_glide_lipo>
-5.28078365138534

> <r_i_glide_hbond>
-0.157981217474462

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.82465233883278

> <r_i_glide_erotb>
0.980271845831755

> <r_i_glide_esite>
-0.00381674807519069

> <i_psp_ExecuteFunction_Internal_Entry_Index>
649

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   340.464

> <r_qp_dipole>
     5.282

> <r_qp_SASA>
   664.670

> <r_qp_FOSA>
   423.384

> <r_qp_FISA>
    77.194

> <r_qp_PISA>
   164.092

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1176.002

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0237268

> <r_qp_ACxDN^.5/SA>
   0.0084691

> <r_qp_glob>
   0.8106452

> <r_qp_QPpolrz>
    38.624

> <r_qp_QPlogPC16>
    11.528

> <r_qp_QPlogPoct>
    18.639

> <r_qp_QPlogPw>
     9.232

> <r_qp_QPlogPo/w>
     4.518

> <r_qp_QPlogS>
    -5.776

> <r_qp_CIQPlogS>
    -4.899

> <r_qp_QPlogHERG>
    -5.379

> <r_qp_QPPCaco>
  1835.976

> <r_qp_QPlogBB>
    -0.581

> <r_qp_QPPMDCK>
   954.024

> <r_qp_QPlogKp>
    -1.788

> <r_qp_IP(eV)>
     8.362

> <r_qp_EA(eV)>
     0.396

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.721

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    68.322

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00929001428757459

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,39280610
                    3D
 Structure written by MMmdl.
 57 59  0  0  1  0            999 V2000
    3.3257   -4.5134   -1.6373 C   0  0  0  0  0  0
    2.9212   -3.5198   -0.7390 C   0  0  0  0  0  0
    2.3831   -2.2725   -1.1617 C   0  0  0  0  0  0
    2.2725   -2.0323   -2.5433 C   0  0  0  0  0  0
    2.6735   -3.0181   -3.4430 C   0  0  0  0  0  0
    3.1861   -4.2321   -2.9959 C   0  0  0  0  0  0
    2.0640   -1.5029    0.0178 C   0  0  0  0  0  0
    2.4394   -2.2931    1.1173 C   0  0  0  0  0  0
    2.9458   -3.4819    0.6324 N   0  0  0  0  0  0
    2.4072   -1.9733    2.5338 C   0  0  0  0  0  0
    2.5916   -3.0217    3.3629 N   0  0  0  0  0  0
    2.2100   -0.8256    2.9335 O   0  0  0  0  0  0
    2.6311   -2.9632    4.8259 C   0  0  0  0  0  0
    2.3893   -4.3402    5.4913 C   0  0  0  0  0  0
    2.4535   -4.3057    7.0312 C   0  0  0  0  0  0
    3.7369   -3.6341    7.5452 C   0  0  0  0  0  0
    3.8981   -2.2222    6.9600 C   0  0  0  0  0  0
    3.8576   -2.2190    5.4192 C   0  0  0  0  0  0
    3.7326   -5.4568   -1.3038 H   0  0  0  0  0  0
    1.8842   -1.0952   -2.9127 H   0  0  0  0  0  0
    2.5873   -2.8366   -4.5045 H   0  0  0  0  0  0
    3.4891   -4.9732   -3.7211 H   0  0  0  0  0  0
    3.2930   -4.2035    1.2474 H   0  0  0  0  0  0
    2.8110   -3.9189    2.9566 H   0  0  0  0  0  0
    1.7657   -2.3671    5.1272 H   0  0  0  0  0  0
    1.4253   -4.7461    5.1807 H   0  0  0  0  0  0
    3.1532   -5.0378    5.1436 H   0  0  0  0  0  0
    1.5854   -3.7692    7.4174 H   0  0  0  0  0  0
    2.3821   -5.3196    7.4271 H   0  0  0  0  0  0
    3.7203   -3.5852    8.6346 H   0  0  0  0  0  0
    4.6026   -4.2432    7.2798 H   0  0  0  0  0  0
    3.1027   -1.5803    7.3418 H   0  0  0  0  0  0
    4.8335   -1.7811    7.3067 H   0  0  0  0  0  0
    4.7684   -2.7003    5.0591 H   0  0  0  0  0  0
    3.8871   -1.1871    5.0671 H   0  0  0  0  0  0
   -2.1793   -0.5887    1.4709 N   0  3  0  0  0  0
   -0.6502   -0.6601    1.3211 C   0  0  0  0  0  0
   -0.1086   -0.0218   -0.0030 C   0  0  1  0  0  0
    1.4566   -0.0985   -0.0080 C   0  0  0  0  0  0
   -0.6699   -0.7898   -1.2329 C   0  0  0  0  0  0
   -0.5380    1.4764   -0.1583 C   0  0  0  0  0  0
   -0.1468    2.4366    0.9826 C   0  0  0  0  0  0
   -2.4637   -1.0154    2.3411 H   0  0  0  0  0  0
   -0.2791   -0.1644    2.2179 H   0  0  0  0  0  0
   -0.4374   -1.7270    1.3954 H   0  0  0  0  0  0
    1.8488    0.4762    0.8287 H   0  0  0  0  0  0
    1.8377    0.4323   -0.8820 H   0  0  0  0  0  0
   -0.2320   -0.4273   -2.1635 H   0  0  0  0  0  0
   -1.7496   -0.6745   -1.3323 H   0  0  0  0  0  0
   -0.4709   -1.8602   -1.1717 H   0  0  0  0  0  0
   -0.1170    1.8732   -1.0840 H   0  0  0  0  0  0
   -1.6177    1.5427   -0.3007 H   0  0  0  0  0  0
   -0.5108    3.4429    0.7737 H   0  0  0  0  0  0
    0.9334    2.5096    1.1054 H   0  0  0  0  0  0
   -0.5759    2.1332    1.9371 H   0  0  0  0  0  0
   -2.6265   -1.0748    0.7068 H   0  0  0  0  0  0
   -2.4812    0.3751    1.4654 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 56  1  0  0  0
 36 57  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
 41 42  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
 42 53  1  0  0  0
 42 54  1  0  0  0
 42 55  1  0  0  0
M  CHG  1  36   1
M  END
> <s_m_entry_id>
7551

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34094.910348422

> <r_psp_Prime_Solv_GB>
-5267.77127195984

> <r_psp_Prime_Coulomb>
-26417.2066294552

> <r_psp_Prime_vdW>
-4010.16761923429

> <r_psp_Prime_Covalent>
4434.06398850114

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2184.49505957084

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.726740867823

> <r_psp_Prime_Packing>
-58.1991242747143

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.21793963272

> <r_psp_Prime_Bond_SGB>
49956.4521888261

> <r_psp_Prime_Angle_Covalent>
2238.84871883501

> <r_psp_Prime_Angle_SGB>
-21646.857258568

> <r_psp_Prime_Torsion_Covalent>
1726.9973300334

> <r_psp_Prime_NB14_LJ>
4243.56659255689

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25584.7714114081

> <r_psp_Prime_NB14_SGB>
-15625.6372684824

> <r_psp_Prime_NBShort_LJ>
-7838.56584679317

> <r_psp_Prime_NBShort_Lipo>
-2184.49505957084

> <r_psp_Prime_NBShort_Elec>
-53060.1085431474

> <r_psp_Prime_NBShort_SGB>
17996.5501985239

> <r_psp_Prime_NBLong_LJ>
-415.168364997999

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1058.13050228397

> <r_psp_Prime_NBLong_SGB>
-1218.86238014984

> <r_psp_Prime_Self_SGB>
-34729.4167521096

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
475

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NAQF0oW0NIM10pKFtDSDJdW05IMl0pW0NIMl1bQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF0zW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTM=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0004

> <r_epik_Ionization_Penalty_Charging>
  0.0004

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.000433431552532117

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
40.806377

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,39280610-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2135

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-6.35581221344581

> <r_i_glide_ligand_efficiency>
-0.254232488537832

> <r_i_glide_ligand_efficiency_sa>
-0.743380305317004

> <r_i_glide_ligand_efficiency_ln>
-1.50651796290884

> <r_i_glide_gscore>
-6.35581221344581

> <r_i_glide_evdw>
-22.8170413970947

> <r_i_glide_ecoul>
-0.975210011005402

> <r_i_glide_energy>
-23.7922514081001

> <r_i_glide_einternal>
3.26650476455688

> <r_i_glide_emodel>
-33.4335125335507

> <i_i_glide_confnum>
12

> <i_i_glide_posenum>
340

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
39280610

> <s_rge_R1_s_m_title>
39280610

> <s_rge_R1_s_m_entry_id>
17753

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.893

> <s_rge_R1_s_m_smiles>
[*]CC(C)(CC)CN

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
737

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
893

> <r_rge_R1_r_sd_MW>
101.19

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.02

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.2741

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NCC(C)(C)CC

> <i_rge_R1_i_sd_canvasUID>
834

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NCC(C)(C)CC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
cb3fc0313a1cb72b22a7e93ecad128e752876cd0bcf0afd4d855f6a4

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-14.9435566820321

> <r_psp_MMGBSA_dG_Bind_Coulomb>
48.8433233767282

> <r_psp_MMGBSA_dG_Bind_Covalent>
15.5709702975164

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.629135784641676

> <r_psp_MMGBSA_dG_Bind_Lipo>
-31.0496444451996

> <r_psp_MMGBSA_dG_Bind_Packing>
-2.35448184750535

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-45.077992063786

> <r_psp_MMGBSA_dG_Bind_vdW>
-0.246596215044974

> <r_psp_Lig_Strain_Energy>
26.8009331690399

> <r_psp_Lig_Strain_Coulomb>
0.0738572756818243

> <r_psp_Lig_Strain_Covalent>
15.571171165629

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.172012920768521

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.398230316186485

> <r_psp_Lig_Strain_vdW>
10.9296873323111

> <r_psp_Ligand_Energy>
15.2842489938663

> <r_psp_Ligand_Coulomb>
-7.13413888896685

> <r_psp_Ligand_Covalent>
28.0864923822124

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.92078278816365

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-16.1414995334623

> <r_psp_Ligand_vdW>
13.3941778222467

> <r_psp_Complex_Energy>
-34094.910348422

> <r_psp_Complex_Coulomb>
-26417.2066294552

> <r_psp_Complex_Covalent>
4434.06398850114

> <r_psp_Complex_Hbond>
-550.726740867823

> <r_psp_Complex_Lipo>
-2184.49505957084

> <r_psp_Complex_Packing>
-58.1991242747143

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5267.77127195984

> <r_psp_Complex_vdW>
-4010.16761923429

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-41.7444898510221

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
48.7694661010064

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.629135784641448

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-30.8776315244263

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-2.3544818475054

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-45.4762223799707

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-11.176283547361

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-0.597742267281283

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-0.896613400921924

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-3.54207075589832

> <r_i_glide_lipo>
-4.04487678567525

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.75227864455067

> <r_i_glide_erotb>
0.808287954789098

> <r_i_glide_esite>
-0.0798111665034327

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2445

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   341.495

> <r_qp_dipole>
     5.217

> <r_qp_SASA>
   660.236

> <r_qp_FOSA>
   411.126

> <r_qp_FISA>
    88.355

> <r_qp_PISA>
   160.755

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1186.118

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0229453

> <r_qp_ACxDN^.5/SA>
   0.0106023

> <r_qp_glob>
   0.8207626

> <r_qp_QPpolrz>
    38.355

> <r_qp_QPlogPC16>
    11.901

> <r_qp_QPlogPoct>
    20.183

> <r_qp_QPlogPw>
    10.764

> <r_qp_QPlogPo/w>
     3.649

> <r_qp_QPlogS>
    -3.990

> <r_qp_CIQPlogS>
    -3.843

> <r_qp_QPlogHERG>
    -5.925

> <r_qp_QPPCaco>
   358.863

> <r_qp_QPlogBB>
    -0.334

> <r_qp_QPPMDCK>
   180.784

> <r_qp_QPlogKp>
    -3.972

> <r_qp_IP(eV)>
     8.409

> <r_qp_EA(eV)>
     0.450

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.548

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    94.041

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    71.300

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0037229078622648

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,39280610
                    3D
 Structure written by MMmdl.
 56 58  0  0  1  0            999 V2000
   -5.6487    0.6005   -0.2480 C   0  0  0  0  0  0
   -4.4175    1.2635   -0.1950 C   0  0  0  0  0  0
   -3.1698    0.5745   -0.1306 C   0  0  0  0  0  0
   -3.1977   -0.8348   -0.1237 C   0  0  0  0  0  0
   -4.4221   -1.4977   -0.1768 C   0  0  0  0  0  0
   -5.6193   -0.7928   -0.2370 C   0  0  0  0  0  0
   -2.1336    1.5864   -0.0828 C   0  0  0  0  0  0
   -2.7677    2.8327   -0.1358 C   0  0  0  0  0  0
   -4.1273    2.6070   -0.1898 N   0  0  0  0  0  0
   -2.1736    4.1585   -0.0983 C   0  0  0  0  0  0
   -3.0271    5.1793   -0.3209 N   0  0  0  0  0  0
   -0.9686    4.3160    0.1052 O   0  0  0  0  0  0
   -2.6787    6.6018   -0.3283 C   0  0  0  0  0  0
   -3.7132    7.4728   -1.0820 C   0  0  0  0  0  0
   -3.3746    8.9767   -1.0826 C   0  0  0  0  0  0
   -3.0927    9.5100    0.3310 C   0  0  0  0  0  0
   -1.9829    8.7002    1.0206 C   0  0  0  0  0  0
   -2.2936    7.1906    1.0555 C   0  0  0  0  0  0
   -6.5855    1.1360   -0.2952 H   0  0  0  0  0  0
   -2.2911   -1.4166   -0.0782 H   0  0  0  0  0  0
   -4.4422   -2.5779   -0.1705 H   0  0  0  0  0  0
   -6.5498   -1.3398   -0.2765 H   0  0  0  0  0  0
   -4.7922    3.3656   -0.2215 H   0  0  0  0  0  0
   -4.0100    4.9692   -0.4086 H   0  0  0  0  0  0
   -1.7722    6.6868   -0.9333 H   0  0  0  0  0  0
   -3.8169    7.1272   -2.1119 H   0  0  0  0  0  0
   -4.6887    7.3516   -0.6078 H   0  0  0  0  0  0
   -2.5026    9.1499   -1.7150 H   0  0  0  0  0  0
   -4.1921    9.5396   -1.5346 H   0  0  0  0  0  0
   -2.8094   10.5621    0.2814 H   0  0  0  0  0  0
   -4.0046    9.4666    0.9285 H   0  0  0  0  0  0
   -1.0398    8.8609    0.4957 H   0  0  0  0  0  0
   -1.8302    9.0700    2.0354 H   0  0  0  0  0  0
   -3.1229    7.0342    1.7471 H   0  0  0  0  0  0
   -1.4343    6.6623    1.4706 H   0  0  0  0  0  0
   -0.7806    1.3404   -0.0047 N   0  0  0  0  0  0
   -0.0840    0.0615    0.0276 C   0  0  0  0  0  0
    1.4652    0.1702    0.1344 C   0  0  0  0  0  0
    2.0405    0.9385   -1.0828 C   0  0  0  0  0  0
    1.8533    0.9323    1.4273 C   0  0  0  0  0  0
    2.0902   -1.2549    0.2160 C   0  0  0  0  0  0
    1.8581   -2.1830   -0.9924 C   0  0  0  0  0  0
   -0.1393    2.1209    0.0220 H   0  0  0  0  0  0
   -0.4616   -0.5135    0.8741 H   0  0  0  0  0  0
   -0.3522   -0.4769   -0.8814 H   0  0  0  0  0  0
    3.1314    0.9325   -1.0811 H   0  0  0  0  0  0
    1.7261    1.9832   -1.0866 H   0  0  0  0  0  0
    1.7112    0.5060   -2.0280 H   0  0  0  0  0  0
    2.9359    0.9895    1.5499 H   0  0  0  0  0  0
    1.4512    0.4431    2.3156 H   0  0  0  0  0  0
    1.4794    1.9572    1.4259 H   0  0  0  0  0  0
    3.1671   -1.1684    0.3712 H   0  0  0  0  0  0
    1.7145   -1.7616    1.1068 H   0  0  0  0  0  0
    2.3407   -3.1470   -0.8306 H   0  0  0  0  0  0
    2.2737   -1.7665   -1.9097 H   0  0  0  0  0  0
    0.7993   -2.3797   -1.1588 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
 40 51  1  0  0  0
 41 42  1  0  0  0
 41 52  1  0  0  0
 41 53  1  0  0  0
 42 54  1  0  0  0
 42 55  1  0  0  0
 42 56  1  0  0  0
M  END
> <s_m_entry_id>
8023

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34106.7348308731

> <r_psp_Prime_Solv_GB>
-5186.30196095951

> <r_psp_Prime_Coulomb>
-26466.6583067911

> <r_psp_Prime_vdW>
-4046.03139429121

> <r_psp_Prime_Covalent>
4417.22370201031

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.59793477805

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.11640207598

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.79852389048

> <r_psp_Prime_Bond_SGB>
49966.9469306376

> <r_psp_Prime_Angle_Covalent>
2223.83655569494

> <r_psp_Prime_Angle_SGB>
-21649.6744725788

> <r_psp_Prime_Torsion_Covalent>
1726.58862242488

> <r_psp_Prime_NB14_LJ>
4244.79605858148

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25573.6815809163

> <r_psp_Prime_NB14_SGB>
-15623.2417801005

> <r_psp_Prime_NBShort_LJ>
-7875.56616248715

> <r_psp_Prime_NBShort_Lipo>
-2178.59793477805

> <r_psp_Prime_NBShort_Elec>
-53059.1547398121

> <r_psp_Prime_NBShort_SGB>
18019.5560662554

> <r_psp_Prime_NBLong_LJ>
-415.261290385542

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.81485210466

> <r_psp_Prime_NBLong_SGB>
-1160.62579685329

> <r_psp_Prime_Self_SGB>
-34739.26290832

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
947

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtOSF1bQ0gyXUMoW0NIM10pKFtDSDNdKVtDSDJdW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
39.346399

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,39280610-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2134

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.51245082782649

> <r_i_glide_ligand_efficiency>
-0.300498033113059

> <r_i_glide_ligand_efficiency_sa>
-0.878661578177895

> <r_i_glide_ligand_efficiency_ln>
-1.78067597617931

> <r_i_glide_gscore>
-7.51245082782649

> <r_i_glide_evdw>
-37.1992111206055

> <r_i_glide_ecoul>
-1.06628847122192

> <r_i_glide_energy>
-38.2654995918274

> <r_i_glide_einternal>
5.32089042663574

> <r_i_glide_emodel>
-50.5433709275143

> <i_i_glide_confnum>
51

> <i_i_glide_posenum>
377

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
39280610

> <s_rge_R1_s_m_title>
39280610

> <s_rge_R1_s_m_entry_id>
17752

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.893

> <s_rge_R1_s_m_smiles>
[*]NCC(C)(C)CC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
737

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
893

> <r_rge_R1_r_sd_MW>
101.19

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.02

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.2741

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NCC(C)(C)CC

> <i_rge_R1_i_sd_canvasUID>
834

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NCC(C)(C)CC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
4a649ba0045aca5350aecbbd8f6249d70d3e8a1a6e335e72aa65f331

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-36.9657324477957

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-2.43413572793725

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.84955252629516

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0187969927989116

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.0947207009758

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
27.810776940466

> <r_psp_MMGBSA_dG_Bind_vdW>
-38.0784084927527

> <r_psp_Lig_Strain_Energy>
8.17560056958429

> <r_psp_Lig_Strain_Coulomb>
1.5976701806792

> <r_psp_Lig_Strain_Covalent>
1.84975339440889

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0934730735767164

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.0317337192551577

> <r_psp_Lig_Strain_vdW>
4.85338378732809

> <r_psp_Ligand_Energy>
25.4819423084499

> <r_psp_Ligand_Coulomb>
-5.30835712019989

> <r_psp_Ligand_Covalent>
24.967623662601

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.97858173959776

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-7.56095753738627

> <r_psp_Ligand_vdW>
15.3622150430328

> <r_psp_Complex_Energy>
-34106.7348308731

> <r_psp_Complex_Coulomb>
-26466.6583067911

> <r_psp_Complex_Covalent>
4417.22370201031

> <r_psp_Complex_Hbond>
-550.11640207598

> <r_psp_Complex_Lipo>
-2178.59793477805

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5186.30196095951

> <r_psp_Complex_vdW>
-4046.03139429121

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-45.1413330173309

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.03180590865668

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0187969927986842

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.0012476273942

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
27.8425106597224

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-42.9317922800851

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.47862929791183

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.21794394686775

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.76198636373721

> <r_i_glide_lipo>
-4.60767503592527

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.85990135432795

> <r_i_glide_erotb>
0.975029389140293

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2256

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   341.495

> <r_qp_dipole>
     3.359

> <r_qp_SASA>
   690.401

> <r_qp_FOSA>
   471.205

> <r_qp_FISA>
    48.337

> <r_qp_PISA>
   170.859

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1221.187

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0092408

> <r_qp_ACxDN^.5/SA>
   0.0051210

> <r_qp_glob>
   0.8002977

> <r_qp_QPpolrz>
    40.497

> <r_qp_QPlogPC16>
    11.591

> <r_qp_QPlogPoct>
    17.074

> <r_qp_QPlogPw>
     6.940

> <r_qp_QPlogPo/w>
     5.011

> <r_qp_QPlogS>
    -5.504

> <r_qp_CIQPlogS>
    -4.470

> <r_qp_QPlogHERG>
    -6.304

> <r_qp_QPPCaco>
   859.850

> <r_qp_QPlogBB>
     0.097

> <r_qp_QPPMDCK>
   464.888

> <r_qp_QPlogKp>
    -3.295

> <r_qp_IP(eV)>
     7.284

> <r_qp_EA(eV)>
     0.139

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     1.092

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    95.846

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    58.224

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000542856626509228

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,39587887
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.3080    1.7389   -0.2412 C   0  0  0  0  0  0
   -2.2467    0.8300   -0.1661 C   0  0  0  0  0  0
   -0.8833    1.2404   -0.1634 C   0  0  0  0  0  0
   -0.6015    2.6158   -0.2510 C   0  0  0  0  0  0
   -1.6554    3.5241   -0.3291 C   0  0  0  0  0  0
   -2.9785    3.0916   -0.3227 C   0  0  0  0  0  0
   -0.0739    0.0510   -0.0680 C   0  0  0  0  0  0
   -0.9534   -1.0411   -0.0413 C   0  0  0  0  0  0
   -2.2394   -0.5421   -0.0805 N   0  0  0  0  0  0
   -0.6622   -2.4516    0.1229 C   0  0  0  0  0  0
   -1.6325   -3.2847   -0.3059 N   0  0  0  0  0  0
    0.4025   -2.8368    0.6082 O   0  0  0  0  0  0
   -1.5971   -4.7473   -0.2408 C   0  0  0  0  0  0
   -1.6704   -5.3425    1.1913 C   0  0  0  0  0  0
   -1.6833   -6.8836    1.2220 C   0  0  0  0  0  0
   -2.7504   -7.4773    0.2887 C   0  0  0  0  0  0
   -2.5819   -6.9603   -1.1492 C   0  0  0  0  0  0
   -2.5890   -5.4206   -1.2205 C   0  0  0  0  0  0
   -4.3392    1.4172   -0.2392 H   0  0  0  0  0  0
    0.4183    2.9714   -0.2603 H   0  0  0  0  0  0
   -1.4429    4.5811   -0.3968 H   0  0  0  0  0  0
   -3.7706    3.8234   -0.3848 H   0  0  0  0  0  0
   -3.0461   -1.1478   -0.0420 H   0  0  0  0  0  0
   -2.4943   -2.8810   -0.6414 H   0  0  0  0  0  0
   -0.6135   -5.0411   -0.6170 H   0  0  0  0  0  0
   -0.8379   -4.9836    1.7980 H   0  0  0  0  0  0
   -2.5848   -4.9901    1.6712 H   0  0  0  0  0  0
   -0.7004   -7.2577    0.9304 H   0  0  0  0  0  0
   -1.8482   -7.2324    2.2421 H   0  0  0  0  0  0
   -2.6905   -8.5663    0.3015 H   0  0  0  0  0  0
   -3.7447   -7.2210    0.6577 H   0  0  0  0  0  0
   -1.6435   -7.3359   -1.5606 H   0  0  0  0  0  0
   -3.3720   -7.3643   -1.7834 H   0  0  0  0  0  0
   -3.5997   -5.0816   -0.9872 H   0  0  0  0  0  0
   -2.3788   -5.1076   -2.2444 H   0  0  0  0  0  0
    2.7511    2.5486    2.5135 C   0  0  0  0  0  0
    1.8555    1.6070    1.8649 N   0  0  0  0  0  0
    2.2197    0.7573    0.8512 C   0  0  0  0  0  0
    1.3919    0.0370   -0.0254 C   0  0  0  0  0  0
    2.0788   -0.6992   -0.8747 N   0  0  0  0  0  0
    3.4233   -0.4856   -0.5821 O   0  0  0  0  0  0
    3.4897    0.3878    0.4495 C   0  0  0  0  0  0
    2.2808    2.9575    3.4079 H   0  0  0  0  0  0
    2.9734    3.3783    1.8420 H   0  0  0  0  0  0
    3.6891    2.0706    2.7978 H   0  0  0  0  0  0
    0.8865    1.8833    1.9382 H   0  0  0  0  0  0
    4.4815    0.6463    0.7901 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 46  1  0  0  0
 38 42  2  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
 42 47  1  0  0  0
M  END
> <s_m_entry_id>
7215

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34100.5889178945

> <r_psp_Prime_Solv_GB>
-5187.19233397843

> <r_psp_Prime_Coulomb>
-26457.6219097499

> <r_psp_Prime_vdW>
-4057.72167718102

> <r_psp_Prime_Covalent>
4423.41051006585

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.02270199877

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.188271064708

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
469.608709249204

> <r_psp_Prime_Bond_SGB>
49972.4436605795

> <r_psp_Prime_Angle_Covalent>
2226.04053754693

> <r_psp_Prime_Angle_SGB>
-21648.2698718546

> <r_psp_Prime_Torsion_Covalent>
1727.76126326972

> <r_psp_Prime_NB14_LJ>
4236.74933899693

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25601.5258115221

> <r_psp_Prime_NB14_SGB>
-15633.9783356055

> <r_psp_Prime_NBShort_LJ>
-7878.83315680171

> <r_psp_Prime_NBShort_Lipo>
-2175.02270199877

> <r_psp_Prime_NBShort_Elec>
-53074.3430449017

> <r_psp_Prime_NBShort_SGB>
18031.747534732

> <r_psp_Prime_NBLong_LJ>
-415.637859376238

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1015.19532362973

> <r_psp_Prime_NBLong_SGB>
-1165.38381403093

> <r_psp_Prime_Self_SGB>
-34743.7515077988

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
139

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKGMzW05IXVtDSDNdKW5vW2NIXTMpYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
40.328083

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,39587887-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1226

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.61011620210165

> <r_i_glide_ligand_efficiency>
-0.344404648084066

> <r_i_glide_ligand_efficiency_sa>
-1.00704529904025

> <r_i_glide_ligand_efficiency_ln>
-2.04085556425938

> <r_i_glide_gscore>
-8.61011620210165

> <r_i_glide_evdw>
-40.8824729919434

> <r_i_glide_ecoul>
-1.09656119346619

> <r_i_glide_energy>
-41.9790341854095

> <r_i_glide_einternal>
5.94076919555664

> <r_i_glide_emodel>
-60.0825736638257

> <i_i_glide_confnum>
64

> <i_i_glide_posenum>
310

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
39587887

> <s_rge_R1_s_m_title>
39587887

> <s_rge_R1_s_m_entry_id>
16986

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.522

> <s_rge_R1_s_m_smiles>
[*]c1c(con1)NC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
406

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
522

> <r_rge_R1_r_sd_MW>
98.1032

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
38.06

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.0895

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CNc1cnoc1

> <i_rge_R1_i_sd_canvasUID>
466

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CNc1cnoc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
771450f0f8742b01b51171240161114e5ee17506176a4a2e2ae701a9

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-38.3160596178641

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.57856184588672

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.659656128405

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.090665981526854

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.1728136049546

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
31.805317181268

> <r_psp_MMGBSA_dG_Bind_vdW>
-44.938991495073

> <r_psp_Lig_Strain_Energy>
8.44886000955702

> <r_psp_Lig_Strain_Coulomb>
2.7414878080433

> <r_psp_Lig_Strain_Covalent>
3.65985699651641

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0130465804660242

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.24527428735783

> <r_psp_Lig_Strain_vdW>
3.30583607282118

> <r_psp_Ligand_Energy>
32.9781824571379

> <r_psp_Ligand_Coulomb>
6.87246603899859

> <r_psp_Ligand_Covalent>
29.3443281160343

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.32525605633663

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.4458707971041

> <r_psp_Ligand_vdW>
10.5325151555457

> <r_psp_Complex_Energy>
-34100.5889178945

> <r_psp_Complex_Coulomb>
-26457.6219097499

> <r_psp_Complex_Covalent>
4423.41051006585

> <r_psp_Complex_Hbond>
-550.188271064708

> <r_psp_Complex_Lipo>
-2175.02270199877

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.19233397843

> <r_psp_Complex_vdW>
-4057.72167718102

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-46.7649196273705

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-8.32004965396845

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0906659815266266

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.1597670244832

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
33.0505914686273

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.2448275678985

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.53264238471456

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.29896357707185

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.08205436908328

> <r_i_glide_lipo>
-5.07687104939553

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.98520456914719

> <r_i_glide_erotb>
0.660567245058171

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
878

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   338.408

> <r_qp_dipole>
     8.481

> <r_qp_SASA>
   643.328

> <r_qp_FOSA>
   324.234

> <r_qp_FISA>
   108.264

> <r_qp_PISA>
   210.830

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1114.925

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0645161

> <r_qp_ACxDN^.5/SA>
   0.0134617

> <r_qp_glob>
   0.8082830

> <r_qp_QPpolrz>
    38.552

> <r_qp_QPlogPC16>
    11.487

> <r_qp_QPlogPoct>
    20.422

> <r_qp_QPlogPw>
    12.095

> <r_qp_QPlogPo/w>
     2.802

> <r_qp_QPlogS>
    -4.223

> <r_qp_CIQPlogS>
    -3.712

> <r_qp_QPlogHERG>
    -6.366

> <r_qp_QPPCaco>
   232.346

> <r_qp_QPlogBB>
    -0.324

> <r_qp_QPPMDCK>
   113.005

> <r_qp_QPlogKp>
    -4.547

> <r_qp_IP(eV)>
     8.027

> <r_qp_EA(eV)>
     0.606

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.419

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    85.701

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    85.450

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000574881492750936

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,39587887
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.2545    1.7262   -0.2148 C   0  0  0  0  0  0
   -2.2021    0.8069   -0.1405 C   0  0  0  0  0  0
   -0.8355    1.2059   -0.1127 C   0  0  0  0  0  0
   -0.5404    2.5796   -0.1719 C   0  0  0  0  0  0
   -1.5855    3.4984   -0.2464 C   0  0  0  0  0  0
   -2.9121    3.0773   -0.2660 C   0  0  0  0  0  0
   -0.0397    0.0084   -0.0267 C   0  0  0  0  0  0
   -0.9257   -1.0765   -0.0256 C   0  0  0  0  0  0
   -2.2072   -0.5666   -0.0763 N   0  0  0  0  0  0
   -0.6442   -2.4911    0.1195 C   0  0  0  0  0  0
   -1.6258   -3.3114   -0.3082 N   0  0  0  0  0  0
    0.4221   -2.8908    0.5894 O   0  0  0  0  0  0
   -1.6044   -4.7745   -0.2565 C   0  0  0  0  0  0
   -1.6699   -5.3802    1.1713 C   0  0  0  0  0  0
   -1.7048   -6.9210    1.1906 C   0  0  0  0  0  0
   -2.7905   -7.4919    0.2647 C   0  0  0  0  0  0
   -2.6291   -6.9670   -1.1709 C   0  0  0  0  0  0
   -2.6152   -5.4269   -1.2308 C   0  0  0  0  0  0
   -4.2884    1.4134   -0.2325 H   0  0  0  0  0  0
    0.4822    2.9265   -0.1623 H   0  0  0  0  0  0
   -1.3631    4.5546   -0.2905 H   0  0  0  0  0  0
   -3.6969    3.8174   -0.3237 H   0  0  0  0  0  0
   -3.0193   -1.1661   -0.0584 H   0  0  0  0  0  0
   -2.4889   -2.8969   -0.6265 H   0  0  0  0  0  0
   -0.6285   -5.0764   -0.6461 H   0  0  0  0  0  0
   -0.8257   -5.0383    1.7713 H   0  0  0  0  0  0
   -2.5734   -5.0189    1.6647 H   0  0  0  0  0  0
   -0.7308   -7.3071    0.8863 H   0  0  0  0  0  0
   -1.8638   -7.2741    2.2103 H   0  0  0  0  0  0
   -2.7473   -8.5818    0.2696 H   0  0  0  0  0  0
   -3.7769   -7.2231    0.6458 H   0  0  0  0  0  0
   -1.7003   -7.3527   -1.5940 H   0  0  0  0  0  0
   -3.4313   -7.3548   -1.8000 H   0  0  0  0  0  0
   -3.6189   -5.0762   -0.9843 H   0  0  0  0  0  0
   -2.4118   -5.1085   -2.2545 H   0  0  0  0  0  0
    3.1741    2.5210    2.2515 C   0  0  0  0  0  0
    2.1553    1.6182    1.7454 N   0  0  0  0  0  0
    2.3646    0.6670    0.7803 C   0  0  0  0  0  0
    3.5696    0.1424    0.3052 C   0  0  0  0  0  0
    3.4225   -0.7660   -0.6287 N   0  0  0  0  0  0
    2.0462   -0.8768   -0.8094 O   0  0  0  0  0  0
    1.4171   -0.0230    0.0401 C   0  0  0  0  0  0
    2.8075    3.0388    3.1377 H   0  0  0  0  0  0
    3.4164    3.2732    1.5003 H   0  0  0  0  0  0
    4.0862    1.9832    2.5123 H   0  0  0  0  0  0
    1.2216    1.9845    1.8663 H   0  0  0  0  0  0
    4.5544    0.4275    0.6444 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 46  1  0  0  0
 38 42  2  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
M  END
> <s_m_entry_id>
7229

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34108.5272684193

> <r_psp_Prime_Solv_GB>
-5187.75244477627

> <r_psp_Prime_Coulomb>
-26462.2261746735

> <r_psp_Prime_vdW>
-4058.93278278455

> <r_psp_Prime_Covalent>
4421.91873413792

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.08017931792

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.201887017399

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.902075629264

> <r_psp_Prime_Bond_SGB>
49970.0406004996

> <r_psp_Prime_Angle_Covalent>
2225.31653762513

> <r_psp_Prime_Angle_SGB>
-21647.5521988837

> <r_psp_Prime_Torsion_Covalent>
1728.70012088353

> <r_psp_Prime_NB14_LJ>
4236.65951595517

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25596.5701507841

> <r_psp_Prime_NB14_SGB>
-15633.032487313

> <r_psp_Prime_NBShort_LJ>
-7879.92819247611

> <r_psp_Prime_NBShort_Lipo>
-2175.08017931792

> <r_psp_Prime_NBShort_Elec>
-53073.8505166129

> <r_psp_Prime_NBShort_SGB>
18030.1565897532

> <r_psp_Prime_NBLong_LJ>
-415.664106263607

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1015.05419115528

> <r_psp_Prime_NBLong_SGB>
-1165.46089499417

> <r_psp_Prime_Self_SGB>
-34741.9040538381

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
153

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11bTkhdYzFbY0hdbm9jMS1jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
37.058547

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,39587887-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1227

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.66048735361075

> <r_i_glide_ligand_efficiency>
-0.34641949414443

> <r_i_glide_ligand_efficiency_sa>
-1.0129367446542

> <r_i_glide_ligand_efficiency_ln>
-2.05279503666864

> <r_i_glide_gscore>
-8.66048735361075

> <r_i_glide_evdw>
-41.3242301940918

> <r_i_glide_ecoul>
-1.0746511220932

> <r_i_glide_energy>
-42.398881316185

> <r_i_glide_einternal>
3.58872747421265

> <r_i_glide_emodel>
-60.4720469978182

> <i_i_glide_confnum>
42

> <i_i_glide_posenum>
400

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
39587887

> <s_rge_R1_s_m_title>
39587887

> <s_rge_R1_s_m_entry_id>
16987

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.522

> <s_rge_R1_s_m_smiles>
[*]c1c(cno1)NC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
406

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
522

> <r_rge_R1_r_sd_MW>
98.1032

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
38.06

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.0895

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CNc1cnoc1

> <i_rge_R1_i_sd_canvasUID>
466

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CNc1cnoc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
c3e0e417a0e6ecdd4d550f22ba7f391977172bf61cc2da0a38b0297d

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-42.2301859178187

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-9.15679959507543

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.61836250954184

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.104281934217624

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.2761313255241

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
32.2492390160105

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.5605745884659

> <r_psp_Lig_Strain_Energy>
5.26018077115158

> <r_psp_Lig_Strain_Coulomb>
-0.330055323573568

> <r_psp_Lig_Strain_Covalent>
3.61856337765357

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0517129279358883

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.0481299905545853

> <r_psp_Lig_Strain_vdW>
1.97525565445287

> <r_psp_Ligand_Energy>
28.9539582323122

> <r_psp_Ligand_Coulomb>
5.84643886454633

> <r_psp_Ligand_Covalent>
27.8938458069651

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.27941565491622

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-13.4499034296871

> <r_psp_Ligand_vdW>
9.94299264540408

> <r_psp_Complex_Energy>
-34108.5272684193

> <r_psp_Complex_Coulomb>
-26462.2261746735

> <r_psp_Complex_Covalent>
4421.91873413792

> <r_psp_Complex_Hbond>
-550.201887017399

> <r_psp_Complex_Lipo>
-2175.08017931792

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.75244477627

> <r_psp_Complex_vdW>
-4058.93278278455

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-47.4903666889222

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-8.82674427154052

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.104281934217397

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.2244183975831

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
32.2011090254582

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-47.5358302429236

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.68920743671275

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.53381115506913

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.0098195990725

> <r_i_glide_lipo>
-5.14558159482798

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.94806382582237

> <r_i_glide_erotb>
0.660567245058171

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
777

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   338.408

> <r_qp_dipole>
     9.280

> <r_qp_SASA>
   670.524

> <r_qp_FOSA>
   326.992

> <r_qp_FISA>
   124.167

> <r_qp_PISA>
   219.365

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1143.271

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0753329

> <r_qp_ACxDN^.5/SA>
   0.0129157

> <r_qp_glob>
   0.7885883

> <r_qp_QPpolrz>
    39.768

> <r_qp_QPlogPC16>
    11.955

> <r_qp_QPlogPoct>
    21.015

> <r_qp_QPlogPw>
    12.327

> <r_qp_QPlogPo/w>
     2.863

> <r_qp_QPlogS>
    -4.684

> <r_qp_CIQPlogS>
    -3.712

> <r_qp_QPlogHERG>
    -6.725

> <r_qp_QPPCaco>
   164.181

> <r_qp_QPlogBB>
    -0.550

> <r_qp_QPPMDCK>
    77.640

> <r_qp_QPlogKp>
    -4.810

> <r_qp_IP(eV)>
     7.801

> <r_qp_EA(eV)>
     0.730

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.478

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    83.356

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    85.916

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000108580772487358

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,39587887
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.3602   -1.3948   -0.2978 C   0  0  0  0  0  0
   -2.2139   -0.6087   -0.1361 C   0  0  0  0  0  0
   -0.9036   -1.1652   -0.0825 C   0  0  0  0  0  0
   -0.7667   -2.5611   -0.1923 C   0  0  0  0  0  0
   -1.9059   -3.3464   -0.3582 C   0  0  0  0  0  0
   -3.1729   -2.7725   -0.4095 C   0  0  0  0  0  0
    0.0187   -0.0715    0.1070 C   0  0  0  0  0  0
   -0.7414    1.1113    0.0958 C   0  0  0  0  0  0
   -2.0675    0.7518    0.0064 N   0  0  0  0  0  0
   -0.3506    2.4918    0.2804 C   0  0  0  0  0  0
    0.9233    2.7587   -0.0602 N   0  0  0  0  0  0
   -1.1442    3.3384    0.6965 O   0  0  0  0  0  0
    1.6059    4.0433    0.0860 C   0  0  0  0  0  0
    1.8663    4.4729    1.5548 C   0  0  0  0  0  0
    2.6473    5.7951    1.6845 C   0  0  0  0  0  0
    3.9338    5.7968    0.8433 C   0  0  0  0  0  0
    3.6354    5.4781   -0.6304 C   0  0  0  0  0  0
    2.8733    4.1487   -0.7963 C   0  0  0  0  0  0
   -4.3495   -0.9631   -0.3357 H   0  0  0  0  0  0
    0.2073   -3.0255   -0.1472 H   0  0  0  0  0  0
   -1.8045   -4.4183   -0.4452 H   0  0  0  0  0  0
   -4.0341   -3.4121   -0.5363 H   0  0  0  0  0  0
   -2.8050    1.4417    0.0237 H   0  0  0  0  0  0
    1.5083    1.9795   -0.3259 H   0  0  0  0  0  0
    0.9301    4.7988   -0.3228 H   0  0  0  0  0  0
    0.9257    4.5606    2.1002 H   0  0  0  0  0  0
    2.4456    3.6924    2.0509 H   0  0  0  0  0  0
    2.0091    6.6228    1.3703 H   0  0  0  0  0  0
    2.8885    5.9805    2.7320 H   0  0  0  0  0  0
    4.4281    6.7659    0.9217 H   0  0  0  0  0  0
    4.6350    5.0625    1.2431 H   0  0  0  0  0  0
    3.0463    6.2884   -1.0631 H   0  0  0  0  0  0
    4.5660    5.4446   -1.1983 H   0  0  0  0  0  0
    3.5554    3.3395   -0.5294 H   0  0  0  0  0  0
    2.6146    4.0101   -1.8471 H   0  0  0  0  0  0
    2.1364   -0.8383   -0.8667 C   0  0  0  0  0  0
    1.3822   -0.2670    0.2452 N   0  0  0  0  0  0
    2.0437    0.1898    1.3712 C   0  0  0  0  0  0
    1.5267    0.5881    2.6124 C   0  0  0  0  0  0
    2.4329    0.9884    3.4732 N   0  0  0  0  0  0
    3.6497    0.8562    2.8097 O   0  0  0  0  0  0
    3.4025    0.3752    1.5665 C   0  0  0  0  0  0
    2.7422   -0.0683   -1.3459 H   0  0  0  0  0  0
    1.4831   -1.2687   -1.6269 H   0  0  0  0  0  0
    2.8011   -1.6277   -0.5138 H   0  0  0  0  0  0
    0.4801    0.5913    2.8798 H   0  0  0  0  0  0
    4.2681    0.2266    0.9381 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 38 42  2  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 39 46  1  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
 42 47  1  0  0  0
M  END
> <s_m_entry_id>
7247

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34117.6727380616

> <r_psp_Prime_Solv_GB>
-5195.73794799891

> <r_psp_Prime_Coulomb>
-26470.2648143746

> <r_psp_Prime_vdW>
-4055.09581677016

> <r_psp_Prime_Covalent>
4426.58718650808

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.63160176868

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.277209669849

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.968404152255

> <r_psp_Prime_Bond_SGB>
49963.0822303688

> <r_psp_Prime_Angle_Covalent>
2225.47071623857

> <r_psp_Prime_Angle_SGB>
-21647.4374532233

> <r_psp_Prime_Torsion_Covalent>
1733.14806611725

> <r_psp_Prime_NB14_LJ>
4237.78272039861

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25547.8884559576

> <r_psp_Prime_NB14_SGB>
-15620.8487259738

> <r_psp_Prime_NBShort_LJ>
-7878.09450232517

> <r_psp_Prime_NBShort_Lipo>
-2176.63160176868

> <r_psp_Prime_NBShort_Elec>
-53036.2266174343

> <r_psp_Prime_NBShort_SGB>
18016.4279501786

> <r_psp_Prime_NBLong_LJ>
-414.784034843596

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.07334710215

> <r_psp_Prime_NBLong_SGB>
-1169.39648824604

> <r_psp_Prime_Self_SGB>
-34737.5654611031

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
171

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFvbltjSF1jMU4oW0NIM10pYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0084

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0084

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
37.740661

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,39587887-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1225

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-7.61820149736276

> <r_i_glide_ligand_efficiency>
-0.30472805989451

> <r_i_glide_ligand_efficiency_sa>
-0.891030251506702

> <r_i_glide_ligand_efficiency_ln>
-1.80574205395124

> <r_i_glide_gscore>
-7.61820149736276

> <r_i_glide_evdw>
-40.1713027954102

> <r_i_glide_ecoul>
-1.07995963096619

> <r_i_glide_energy>
-41.2512624263763

> <r_i_glide_einternal>
6.22064828872681

> <r_i_glide_emodel>
-56.4755732399384

> <i_i_glide_confnum>
94

> <i_i_glide_posenum>
338

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
39587887

> <s_rge_R1_s_m_title>
39587887

> <s_rge_R1_s_m_entry_id>
16985

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.522

> <s_rge_R1_s_m_smiles>
[*]N(C)c1cnoc1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
406

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
522

> <r_rge_R1_r_sd_MW>
98.1032

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
38.06

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.0895

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CNc1cnoc1

> <i_rge_R1_i_sd_canvasUID>
466

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CNc1cnoc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
44d0baeaa4708cfd1c0da0c97006335b90ed61e4208f6a537284d82b

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-45.4564692456042

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.41748965894294

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.27155493242117

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.17960458666812

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.3156902331252

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
21.2738939593446

> <r_psp_MMGBSA_dG_Bind_vdW>
-44.0891336585478

> <r_psp_Lig_Strain_Energy>
8.3546485111941

> <r_psp_Lig_Strain_Coulomb>
-0.371073401354202

> <r_psp_Lig_Strain_Covalent>
6.27175580053446

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.1504301740257

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.122888258003385

> <r_psp_Lig_Strain_vdW>
2.48150802803613

> <r_psp_Ligand_Energy>
23.0347719177675

> <r_psp_Ligand_Coulomb>
-6.93151077262832

> <r_psp_Ligand_Covalent>
29.9091057542467

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.79127919807155

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.4600615956615

> <r_psp_Ligand_vdW>
12.3085177298822

> <r_psp_Complex_Energy>
-34117.6727380616

> <r_psp_Complex_Coulomb>
-26470.2648143746

> <r_psp_Complex_Covalent>
4426.58718650808

> <r_psp_Complex_Hbond>
-550.277209669849

> <r_psp_Complex_Lipo>
-2176.63160176868

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5195.73794799891

> <r_psp_Complex_vdW>
-4055.09581677016

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-53.811117756748

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.04641625762815

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.179604586667892

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.1652600590946

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
21.1510057013429

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.5706416865883

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.81825876982417

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.72738815473625

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.7745454316671

> <r_i_glide_lipo>
-4.49277020089635

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.75313649973954

> <r_i_glide_erotb>
0.825709056322713

> <r_i_glide_esite>
-0.0274447686341447

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2190

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   338.408

> <r_qp_dipole>
     6.549

> <r_qp_SASA>
   590.055

> <r_qp_FOSA>
   255.945

> <r_qp_FISA>
   112.263

> <r_qp_PISA>
   221.847

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1071.612

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0400246

> <r_qp_ACxDN^.5/SA>
   0.0107854

> <r_qp_glob>
   0.8582841

> <r_qp_QPpolrz>
    36.282

> <r_qp_QPlogPC16>
    11.016

> <r_qp_QPlogPoct>
    17.743

> <r_qp_QPlogPw>
     9.891

> <r_qp_QPlogPo/w>
     2.929

> <r_qp_QPlogS>
    -3.447

> <r_qp_CIQPlogS>
    -3.984

> <r_qp_QPlogHERG>
    -5.609

> <r_qp_QPPCaco>
   212.917

> <r_qp_QPlogBB>
    -0.295

> <r_qp_QPPMDCK>
   102.827

> <r_qp_QPlogKp>
    -4.486

> <r_qp_IP(eV)>
     8.121

> <r_qp_EA(eV)>
     0.711

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.453

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    85.767

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    76.123

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00395488081229655

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,39587889
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.3258   -1.6954    0.0907 C   0  0  0  0  0  0
   -2.2580   -0.7920    0.0475 C   0  0  0  0  0  0
   -0.8972   -1.2105    0.0522 C   0  0  0  0  0  0
   -0.6245   -2.5894    0.1090 C   0  0  0  0  0  0
   -1.6851   -3.4924    0.1558 C   0  0  0  0  0  0
   -3.0052   -3.0516    0.1457 C   0  0  0  0  0  0
   -0.0803   -0.0239   -0.0050 C   0  0  0  0  0  0
   -0.9519    1.0737   -0.0235 C   0  0  0  0  0  0
   -2.2411    0.5813   -0.0106 N   0  0  0  0  0  0
   -0.6545    2.4865   -0.1519 C   0  0  0  0  0  0
   -1.6234    3.3112    0.2960 N   0  0  0  0  0  0
    0.4124    2.8820   -0.6228 O   0  0  0  0  0  0
   -1.5843    4.7748    0.2717 C   0  0  0  0  0  0
   -1.6500    5.4102   -1.1432 C   0  0  0  0  0  0
   -1.6624    6.9517   -1.1295 C   0  0  0  0  0  0
   -2.7344    7.5191   -0.1856 C   0  0  0  0  0  0
   -2.5733    6.9620    1.2378 C   0  0  0  0  0  0
   -2.5801    5.4209    1.2654 C   0  0  0  0  0  0
   -4.3548   -1.3669    0.0831 H   0  0  0  0  0  0
    0.3927   -2.9521    0.1182 H   0  0  0  0  0  0
   -1.4793   -4.5521    0.2001 H   0  0  0  0  0  0
   -3.8022   -3.7801    0.1810 H   0  0  0  0  0  0
   -3.0440    1.1923   -0.0484 H   0  0  0  0  0  0
   -2.4899    2.9013    0.6112 H   0  0  0  0  0  0
   -0.6023    5.0564    0.6609 H   0  0  0  0  0  0
   -0.8139    5.0693   -1.7549 H   0  0  0  0  0  0
   -2.5615    5.0719   -1.6383 H   0  0  0  0  0  0
   -0.6814    7.3169   -0.8218 H   0  0  0  0  0  0
   -1.8211    7.3294   -2.1402 H   0  0  0  0  0  0
   -2.6755    8.6080   -0.1676 H   0  0  0  0  0  0
   -3.7269    7.2726   -0.5664 H   0  0  0  0  0  0
   -1.6375    7.3265    1.6645 H   0  0  0  0  0  0
   -3.3674    7.3471    1.8785 H   0  0  0  0  0  0
   -3.5896    5.0888    1.0179 H   0  0  0  0  0  0
   -2.3746    5.0789    2.2810 H   0  0  0  0  0  0
    6.0585    0.2985   -0.2584 C   0  0  0  0  0  0
    4.8251    0.6993    0.4004 N   0  0  0  0  0  0
    3.5706    0.2323    0.1003 C   0  0  0  0  0  0
    2.3594    0.7750    0.5217 C   0  0  0  0  0  0
    1.3778   -0.0194   -0.0324 C   0  0  0  0  0  0
    1.9891   -0.9993   -0.7442 O   0  0  0  0  0  0
    3.3715   -0.8299   -0.6532 N   0  0  0  0  0  0
    6.9187    0.6702    0.2981 H   0  0  0  0  0  0
    6.1012    0.7190   -1.2633 H   0  0  0  0  0  0
    6.1324   -0.7869   -0.3335 H   0  0  0  0  0  0
    4.9005    1.6164    0.8163 H   0  0  0  0  0  0
    2.2159    1.6426    1.1483 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 46  1  0  0  0
 38 42  2  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
M  END
> <s_m_entry_id>
7515

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34147.6662239559

> <r_psp_Prime_Solv_GB>
-5182.81589177355

> <r_psp_Prime_Coulomb>
-26505.969731632

> <r_psp_Prime_vdW>
-4063.82506361033

> <r_psp_Prime_Covalent>
4420.298934235

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2168.9011044458

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.200832741656

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.984144615187

> <r_psp_Prime_Bond_SGB>
49986.95262903

> <r_psp_Prime_Angle_Covalent>
2223.28769601169

> <r_psp_Prime_Angle_SGB>
-21671.3160800423

> <r_psp_Prime_Torsion_Covalent>
1730.02709360812

> <r_psp_Prime_NB14_LJ>
4237.37764757432

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25533.4500288072

> <r_psp_Prime_NB14_SGB>
-15613.1799092971

> <r_psp_Prime_NBShort_LJ>
-7886.62948165531

> <r_psp_Prime_NBShort_Lipo>
-2168.9011044458

> <r_psp_Prime_NBShort_Elec>
-53056.1565880152

> <r_psp_Prime_NBShort_SGB>
18021.6094807014

> <r_psp_Prime_NBLong_LJ>
-414.573229529352

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.73682757605

> <r_psp_Prime_NBLong_SGB>
-1159.2709101908

> <r_psp_Prime_Self_SGB>
-34747.6111019747

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
439

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKG9uMylbY0hdYzNbTkhdW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.178979

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,39587889-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1231

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.18556634835497

> <r_i_glide_ligand_efficiency>
-0.327422653934199

> <r_i_glide_ligand_efficiency_sa>
-0.957389646969091

> <r_i_glide_ligand_efficiency_ln>
-1.94022452618896

> <r_i_glide_gscore>
-8.18556634835497

> <r_i_glide_evdw>
-41.7226638793945

> <r_i_glide_ecoul>
-1.58404183387756

> <r_i_glide_energy>
-43.3067057132721

> <r_i_glide_einternal>
2.60613584518433

> <r_i_glide_emodel>
-61.4138420298296

> <i_i_glide_confnum>
37

> <i_i_glide_posenum>
83

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
39587889

> <s_rge_R1_s_m_title>
39587889

> <s_rge_R1_s_m_entry_id>
16991

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.523

> <s_rge_R1_s_m_smiles>
[*]c1cc(no1)NC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
407

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
523

> <r_rge_R1_r_sd_MW>
98.1032

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
38.06

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.4523

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CNc1ccon1

> <i_rge_R1_i_sd_canvasUID>
467

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CNc1ccon1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
0381c1db5b4e15b2a7e0a55a51e993c252eb7732d782b32a57c74016

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-37.3096835615361

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-8.36126358712499

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.92833041705489

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.103227658475021

> <r_psp_MMGBSA_dG_Bind_Lipo>
-17.849195421938

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
38.324445238708

> <r_psp_MMGBSA_dG_Bind_vdW>
-51.2487725496744

> <r_psp_Lig_Strain_Energy>
2.99435828854223

> <r_psp_Lig_Strain_Coulomb>
-0.0800363222654497

> <r_psp_Lig_Strain_Covalent>
1.9285312851682

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.000519136010237342

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.24786093220095

> <r_psp_Lig_Strain_vdW>
0.897483257428274

> <r_psp_Ligand_Energy>
-15.1054996605818

> <r_psp_Ligand_Coulomb>
-38.6926541018951

> <r_psp_Ligand_Covalent>
27.964077996532

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-0.527276686385782

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-14.5885566496634

> <r_psp_Ligand_vdW>
10.7389097808305

> <r_psp_Complex_Energy>
-34147.6662239559

> <r_psp_Complex_Coulomb>
-26505.969731632

> <r_psp_Complex_Covalent>
4420.298934235

> <r_psp_Complex_Hbond>
-550.200832741656

> <r_psp_Complex_Lipo>
-2168.9011044458

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5182.81589177355

> <r_psp_Complex_vdW>
-4063.82506361033

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-40.3040418500241

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-8.28122726489892

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.103227658474793

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-17.8497145579436

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
38.0765843065083

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-52.1462558071071

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.49238734246144

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.23858101369217

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.84351308507679

> <r_i_glide_lipo>
-4.66218066387173

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.86021346049005

> <r_i_glide_erotb>
0.660567245058171

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1606

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   338.408

> <r_qp_dipole>
     9.538

> <r_qp_SASA>
   655.550

> <r_qp_FOSA>
   333.397

> <r_qp_FISA>
   104.234

> <r_qp_PISA>
   217.919

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1124.332

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0809077

> <r_qp_ACxDN^.5/SA>
   0.0118896

> <r_qp_glob>
   0.7976689

> <r_qp_QPpolrz>
    38.997

> <r_qp_QPlogPC16>
    11.606

> <r_qp_QPlogPoct>
    20.484

> <r_qp_QPlogPw>
    11.653

> <r_qp_QPlogPo/w>
     3.600

> <r_qp_QPlogS>
    -5.779

> <r_qp_CIQPlogS>
    -4.929

> <r_qp_QPlogHERG>
    -5.845

> <r_qp_QPPCaco>
  1017.307

> <r_qp_QPlogBB>
    -0.709

> <r_qp_QPPMDCK>
   503.970

> <r_qp_QPlogKp>
    -2.385

> <r_qp_IP(eV)>
     8.431

> <r_qp_EA(eV)>
     0.782

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.512

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    84.887

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00232091019362635

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,39587889
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.3035   -1.4558   -0.2016 C   0  0  0  0  0  0
   -2.1708   -0.6422   -0.0881 C   0  0  0  0  0  0
   -0.8474   -1.1695   -0.0639 C   0  0  0  0  0  0
   -0.6827   -2.5637   -0.1546 C   0  0  0  0  0  0
   -1.8088   -3.3765   -0.2705 C   0  0  0  0  0  0
   -3.0891   -2.8311   -0.2928 C   0  0  0  0  0  0
    0.0552   -0.0527    0.0798 C   0  0  0  0  0  0
   -0.7306    1.1129    0.0809 C   0  0  0  0  0  0
   -2.0502    0.7235    0.0270 N   0  0  0  0  0  0
   -0.3650    2.5036    0.2447 C   0  0  0  0  0  0
    0.9100    2.7876   -0.0791 N   0  0  0  0  0  0
   -1.1775    3.3428    0.6387 O   0  0  0  0  0  0
    1.5716    4.0829    0.0700 C   0  0  0  0  0  0
    1.7996    4.5252    1.5406 C   0  0  0  0  0  0
    2.5614    5.8578    1.6764 C   0  0  0  0  0  0
    3.8625    5.8706    0.8584 C   0  0  0  0  0  0
    3.5932    5.5418   -0.6186 C   0  0  0  0  0  0
    2.8529    4.2008   -0.7903 C   0  0  0  0  0  0
   -4.3030   -1.0467   -0.2171 H   0  0  0  0  0  0
    0.3022   -3.0061   -0.1312 H   0  0  0  0  0  0
   -1.6865   -4.4475   -0.3405 H   0  0  0  0  0  0
   -3.9395   -3.4916   -0.3803 H   0  0  0  0  0  0
   -2.8021    1.3975    0.0539 H   0  0  0  0  0  0
    1.5094    2.0180   -0.3409 H   0  0  0  0  0  0
    0.8924    4.8261   -0.3552 H   0  0  0  0  0  0
    0.8482    4.6040    2.0681 H   0  0  0  0  0  0
    2.3800    3.7551    2.0516 H   0  0  0  0  0  0
    1.9187    6.6753    1.3457 H   0  0  0  0  0  0
    2.7817    6.0529    2.7267 H   0  0  0  0  0  0
    4.3443    6.8454    0.9409 H   0  0  0  0  0  0
    4.5644    5.1456    1.2740 H   0  0  0  0  0  0
    2.9998    6.3416   -1.0644 H   0  0  0  0  0  0
    4.5335    5.5193   -1.1707 H   0  0  0  0  0  0
    3.5413    3.4028   -0.5056 H   0  0  0  0  0  0
    2.6156    4.0520   -1.8447 H   0  0  0  0  0  0
    2.1408   -0.8191   -0.9472 C   0  0  0  0  0  0
    1.4277   -0.2108    0.1762 N   0  0  0  0  0  0
    2.0951    0.1983    1.3238 C   0  0  0  0  0  0
    1.5505    0.5835    2.5572 C   0  0  0  0  0  0
    2.6233    0.9081    3.3520 C   0  0  0  0  0  0
    3.7626    0.7231    2.6468 O   0  0  0  0  0  0
    3.4140    0.2691    1.3737 N   0  0  0  0  0  0
    2.6014   -1.7584   -0.6396 H   0  0  0  0  0  0
    2.9270   -0.1537   -1.3062 H   0  0  0  0  0  0
    1.4782   -1.0284   -1.7884 H   0  0  0  0  0  0
    0.5059    0.6258    2.8276 H   0  0  0  0  0  0
    2.7286    1.2602    4.3676 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 38 42  2  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 39 46  1  0  0  0
 40 41  1  0  0  0
 40 47  1  0  0  0
 41 42  1  0  0  0
M  END
> <s_m_entry_id>
7524

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34111.1430696671

> <r_psp_Prime_Solv_GB>
-5189.45201202626

> <r_psp_Prime_Coulomb>
-26474.5063489505

> <r_psp_Prime_vdW>
-4054.50939501791

> <r_psp_Prime_Covalent>
4426.08442812134

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2172.40235969188

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.104848114403

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.124891726586

> <r_psp_Prime_Bond_SGB>
49983.0125575279

> <r_psp_Prime_Angle_Covalent>
2222.82263688761

> <r_psp_Prime_Angle_SGB>
-21658.3473704508

> <r_psp_Prime_Torsion_Covalent>
1735.13689950715

> <r_psp_Prime_NB14_LJ>
4240.64950515216

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25582.0370357424

> <r_psp_Prime_NB14_SGB>
-15631.9163742906

> <r_psp_Prime_NBShort_LJ>
-7880.3228625283

> <r_psp_Prime_NBShort_Lipo>
-2172.40235969188

> <r_psp_Prime_NBShort_Elec>
-53075.3709045138

> <r_psp_Prime_NBShort_SGB>
18030.4963970533

> <r_psp_Prime_NBLong_LJ>
-414.836037641768

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.827519821

> <r_psp_Prime_NBLong_SGB>
-1164.16150305767

> <r_psp_Prime_Self_SGB>
-34748.5357188083

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
448

> <i_lp_mmshare_version>
53156

> <s_epik_input>
bjFvW2NIXVtjSF1jMU4oW0NIM10pYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
39.023556

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,39587889-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1229

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-7.91361458251203

> <r_i_glide_ligand_efficiency>
-0.316544583300481

> <r_i_glide_ligand_efficiency_sa>
-0.925581975512697

> <r_i_glide_ligand_efficiency_ln>
-1.87576380794741

> <r_i_glide_gscore>
-7.91361458251203

> <r_i_glide_evdw>
-39.7946434020996

> <r_i_glide_ecoul>
-1.65763413906097

> <r_i_glide_energy>
-41.4522775411606

> <r_i_glide_einternal>
6.18874216079712

> <r_i_glide_emodel>
-57.5444129961838

> <i_i_glide_confnum>
19

> <i_i_glide_posenum>
50

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
39587889

> <s_rge_R1_s_m_title>
39587889

> <s_rge_R1_s_m_entry_id>
16989

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.523

> <s_rge_R1_s_m_smiles>
[*]N(C)c1ccon1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
407

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
523

> <r_rge_R1_r_sd_MW>
98.1032

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
38.06

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.4523

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CNc1ccon1

> <i_rge_R1_i_sd_canvasUID>
467

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CNc1ccon1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
b859bf7ee402fe8bb4cf57f073a2a56a591d9f6a1aaa5f72415e1dcb

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-37.3761695510693

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.88337633116316

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.45233611848926

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00724303122217407

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.4867010238718

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
30.1213589115214

> <r_psp_MMGBSA_dG_Bind_vdW>
-44.5725441947325

> <r_psp_Lig_Strain_Energy>
6.67854618879113

> <r_psp_Lig_Strain_Coulomb>
0.237073697948091

> <r_psp_Lig_Strain_Covalent>
4.45253698660422

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0951194975186174

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.0544809079232778

> <r_psp_Lig_Strain_vdW>
1.94829691464341

> <r_psp_Ligand_Energy>
21.4841406177436

> <r_psp_Ligand_Coulomb>
-8.70715867629561

> <r_psp_Ligand_Covalent>
31.225566181446

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.39102633053174

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-13.0215905751922

> <r_psp_Ligand_vdW>
13.3783500183172

> <r_psp_Complex_Energy>
-34111.1430696671

> <r_psp_Complex_Coulomb>
-26474.5063489505

> <r_psp_Complex_Covalent>
4426.08442812134

> <r_psp_Complex_Hbond>
-550.104848114403

> <r_psp_Complex_Lipo>
-2172.40235969188

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.45201202626

> <r_psp_Complex_vdW>
-4054.50939501791

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-44.0547157398105

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-7.12045002914965

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.00020086811400688

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00724303122194669

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.581820521385

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
30.175839819447

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.5208411093804

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.49504678204277

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.24257017306416

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.8592722570205

> <r_i_glide_lipo>
-4.49408942448496

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.00685692338566

> <r_i_glide_erotb>
0.825709056322713

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1947

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   338.408

> <r_qp_dipole>
     2.329

> <r_qp_SASA>
   591.356

> <r_qp_FOSA>
   259.813

> <r_qp_FISA>
    96.655

> <r_qp_PISA>
   234.888

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1076.587

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0050370

> <r_qp_ACxDN^.5/SA>
   0.0107616

> <r_qp_glob>
   0.8590444

> <r_qp_QPpolrz>
    36.606

> <r_qp_QPlogPC16>
    11.047

> <r_qp_QPlogPoct>
    17.324

> <r_qp_QPlogPw>
     9.877

> <r_qp_QPlogPo/w>
     3.611

> <r_qp_QPlogS>
    -4.689

> <r_qp_CIQPlogS>
    -5.032

> <r_qp_QPlogHERG>
    -4.933

> <r_qp_QPPCaco>
  1200.381

> <r_qp_QPlogBB>
    -0.551

> <r_qp_QPPMDCK>
   602.677

> <r_qp_QPlogKp>
    -2.089

> <r_qp_IP(eV)>
     8.298

> <r_qp_EA(eV)>
     0.704

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.467

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    73.980

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0564339426831976

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,39587889
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.2825    1.7240   -0.2843 C   0  0  0  0  0  0
   -2.2259    0.8123   -0.1829 C   0  0  0  0  0  0
   -0.8619    1.2185   -0.1472 C   0  0  0  0  0  0
   -0.5741    2.5931   -0.2268 C   0  0  0  0  0  0
   -1.6234    3.5045   -0.3301 C   0  0  0  0  0  0
   -2.9472    3.0757   -0.3572 C   0  0  0  0  0  0
   -0.0590    0.0260   -0.0342 C   0  0  0  0  0  0
   -0.9415   -1.0637   -0.0311 C   0  0  0  0  0  0
   -2.2246   -0.5595   -0.0974 N   0  0  0  0  0  0
   -0.6584   -2.4775    0.1243 C   0  0  0  0  0  0
   -1.6405   -3.3020   -0.2939 N   0  0  0  0  0  0
    0.4111   -2.8741    0.5890 O   0  0  0  0  0  0
   -1.6136   -4.7653   -0.2410 C   0  0  0  0  0  0
   -1.6571   -5.3727    1.1869 C   0  0  0  0  0  0
   -1.6766   -6.9138    1.2021 C   0  0  0  0  0  0
   -2.7701   -7.4940    0.2908 C   0  0  0  0  0  0
   -2.6371   -6.9631   -1.1456 C   0  0  0  0  0  0
   -2.6354   -5.4225   -1.2006 C   0  0  0  0  0  0
   -4.3141    1.4048   -0.3083 H   0  0  0  0  0  0
    0.4463    2.9460   -0.2120 H   0  0  0  0  0  0
   -1.4063    4.5609   -0.3913 H   0  0  0  0  0  0
   -3.7354    3.8099   -0.4386 H   0  0  0  0  0  0
   -3.0343   -1.1622   -0.0801 H   0  0  0  0  0  0
   -2.5089   -2.8907   -0.6022 H   0  0  0  0  0  0
   -0.6417   -5.0619   -0.6441 H   0  0  0  0  0  0
   -0.8089   -5.0243    1.7775 H   0  0  0  0  0  0
   -2.5579   -5.0200    1.6919 H   0  0  0  0  0  0
   -0.7038   -7.2888    0.8807 H   0  0  0  0  0  0
   -1.8159   -7.2721    2.2227 H   0  0  0  0  0  0
   -2.7145   -8.5833    0.2911 H   0  0  0  0  0  0
   -3.7536   -7.2378    0.6878 H   0  0  0  0  0  0
   -1.7136   -7.3417   -1.5866 H   0  0  0  0  0  0
   -3.4482   -7.3540   -1.7613 H   0  0  0  0  0  0
   -3.6373   -5.0797   -0.9364 H   0  0  0  0  0  0
   -2.4514   -5.0994   -2.2263 H   0  0  0  0  0  0
    2.7693    2.5879    2.5076 C   0  0  0  0  0  0
    1.8939    1.6168    1.8701 N   0  0  0  0  0  0
    2.2594    0.7260    0.8897 C   0  0  0  0  0  0
    1.4036    0.0034    0.0442 C   0  0  0  0  0  0
    2.2647   -0.7497   -0.7284 C   0  0  0  0  0  0
    3.5456   -0.4943   -0.3772 O   0  0  0  0  0  0
    3.5261    0.4465    0.6505 N   0  0  0  0  0  0
    2.2752    3.0245    3.3754 H   0  0  0  0  0  0
    3.0029    3.3954    1.8132 H   0  0  0  0  0  0
    3.7034    2.1275    2.8316 H   0  0  0  0  0  0
    0.9260    1.9024    1.9067 H   0  0  0  0  0  0
    2.1184   -1.4672   -1.5223 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 46  1  0  0  0
 38 42  2  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 40 41  1  0  0  0
 40 47  1  0  0  0
 41 42  1  0  0  0
M  END
> <s_m_entry_id>
7478

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34111.6063991096

> <r_psp_Prime_Solv_GB>
-5196.48000960043

> <r_psp_Prime_Coulomb>
-26459.3015622045

> <r_psp_Prime_vdW>
-4064.60374198913

> <r_psp_Prime_Covalent>
4425.19364178331

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2170.06399703132

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.098196079967

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.393709405539

> <r_psp_Prime_Bond_SGB>
49979.9281404117

> <r_psp_Prime_Angle_Covalent>
2224.67391001106

> <r_psp_Prime_Angle_SGB>
-21654.2837757568

> <r_psp_Prime_Torsion_Covalent>
1732.12602236671

> <r_psp_Prime_NB14_LJ>
4237.1465319951

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25603.7506124791

> <r_psp_Prime_NB14_SGB>
-15637.3327721932

> <r_psp_Prime_NBShort_LJ>
-7886.50912510075

> <r_psp_Prime_NBShort_Lipo>
-2170.06399703132

> <r_psp_Prime_NBShort_Elec>
-53083.5952400017

> <r_psp_Prime_NBShort_SGB>
18029.3119283858

> <r_psp_Prime_NBLong_LJ>
-415.241148883474

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1020.54306531804

> <r_psp_Prime_NBLong_SGB>
-1167.53468702768

> <r_psp_Prime_Self_SGB>
-34746.5688434202

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
402

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKFtjSF1vbjMpYzNbTkhdW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
39.429545

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,39587889-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1230

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-7.82263460561031

> <r_i_glide_ligand_efficiency>
-0.312905384224412

> <r_i_glide_ligand_efficiency_sa>
-0.9149408928728

> <r_i_glide_ligand_efficiency_ln>
-1.8541988269718

> <r_i_glide_gscore>
-7.82263460561031

> <r_i_glide_evdw>
-43.1367492675781

> <r_i_glide_ecoul>
-0.726779997348785

> <r_i_glide_energy>
-43.8635292649269

> <r_i_glide_einternal>
3.73392915725708

> <r_i_glide_emodel>
-61.9519860455337

> <i_i_glide_confnum>
37

> <i_i_glide_posenum>
252

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
39587889

> <s_rge_R1_s_m_title>
39587889

> <s_rge_R1_s_m_entry_id>
16990

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.523

> <s_rge_R1_s_m_smiles>
[*]c1c(NC)noc1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
407

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
523

> <r_rge_R1_r_sd_MW>
98.1032

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
38.06

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.4523

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CNc1ccon1

> <i_rge_R1_i_sd_canvasUID>
467

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CNc1ccon1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
4b5ab68554dc1dc0c6c10b87f54fbfd16c435b289b454d503a3e2e1a

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-42.261448947218

> <r_psp_MMGBSA_dG_Bind_Coulomb>
1.32668256633769

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.44294657651517

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.000590996786286269

> <r_psp_MMGBSA_dG_Bind_Lipo>
-18.6014267031278

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
22.0813445286076

> <r_psp_MMGBSA_dG_Bind_vdW>
-52.5104049186693

> <r_psp_Lig_Strain_Energy>
5.10603847049833

> <r_psp_Lig_Strain_Coulomb>
-2.88572104056043

> <r_psp_Lig_Strain_Covalent>
5.44314744462872

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0515735516028296

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
1.00613256230673

> <r_psp_Lig_Strain_vdW>
1.59405305572612

> <r_psp_Ligand_Energy>
25.9060905713702

> <r_psp_Ligand_Coulomb>
-1.71243082787491

> <r_psp_Ligand_Covalent>
29.3441693853811

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-0.937937990714019

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.0095737664504

> <r_psp_Ligand_vdW>
11.2218637710284

> <r_psp_Complex_Energy>
-34111.6063991096

> <r_psp_Complex_Coulomb>
-26459.3015622045

> <r_psp_Complex_Covalent>
4425.19364178331

> <r_psp_Complex_Hbond>
-550.098196079967

> <r_psp_Complex_Lipo>
-2170.06399703132

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5196.48000960043

> <r_psp_Complex_vdW>
-4064.60374198913

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-47.367487417665

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
4.21240360685624

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.000590996786058895

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-18.54985315152

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
21.075211966303

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-54.1044579743998

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.69045795788872

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.53568693683308

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.0172298739175

> <r_i_glide_lipo>
-3.98911223412186

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.2282351535654

> <r_i_glide_erotb>
0.660567245058171

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2036

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   338.408

> <r_qp_dipole>
    11.198

> <r_qp_SASA>
   645.796

> <r_qp_FOSA>
   329.562

> <r_qp_FISA>
   108.937

> <r_qp_PISA>
   207.297

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1115.578

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.1123941

> <r_qp_ACxDN^.5/SA>
   0.0120692

> <r_qp_glob>
   0.8055078

> <r_qp_QPpolrz>
    38.545

> <r_qp_QPlogPC16>
    11.474

> <r_qp_QPlogPoct>
    20.793

> <r_qp_QPlogPw>
    11.589

> <r_qp_QPlogPo/w>
     3.506

> <r_qp_QPlogS>
    -5.612

> <r_qp_CIQPlogS>
    -4.929

> <r_qp_QPlogHERG>
    -5.668

> <r_qp_QPPCaco>
   918.025

> <r_qp_QPlogBB>
    -0.737

> <r_qp_QPPMDCK>
   451.025

> <r_qp_QPlogKp>
    -2.509

> <r_qp_IP(eV)>
     8.384

> <r_qp_EA(eV)>
     0.689

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.494

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    84.541

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00256123524361572

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,39754297
                    3D
 Structure written by MMmdl.
 51 54  0  0  1  0            999 V2000
   -3.5006   -1.6600    0.3891 C   0  0  0  0  0  0
   -2.4278   -0.7657    0.3021 C   0  0  0  0  0  0
   -1.0798   -1.2003    0.1502 C   0  0  0  0  0  0
   -0.8276   -2.5798    0.0546 C   0  0  0  0  0  0
   -1.8946   -3.4727    0.1370 C   0  0  0  0  0  0
   -3.2000   -3.0195    0.3056 C   0  0  0  0  0  0
   -0.2609   -0.0182    0.1278 C   0  0  0  0  0  0
   -1.1082    1.0899    0.1896 C   0  0  0  0  0  0
   -2.3967    0.6109    0.3188 N   0  0  0  0  0  0
   -0.7646    2.4949    0.1102 C   0  0  0  0  0  0
   -1.7843    3.3502    0.3293 N   0  0  0  0  0  0
    0.3886    2.8582   -0.1256 O   0  0  0  0  0  0
   -1.6988    4.8119    0.2963 C   0  0  0  0  0  0
   -1.4282    5.4230   -1.1052 C   0  0  0  0  0  0
   -1.3970    6.9642   -1.1129 C   0  0  0  0  0  0
   -2.6355    7.5772   -0.4399 C   0  0  0  0  0  0
   -2.8138    7.0414    0.9896 C   0  0  0  0  0  0
   -2.8728    5.5016    1.0327 C   0  0  0  0  0  0
   -4.5197   -1.3221    0.5067 H   0  0  0  0  0  0
    0.1765   -2.9516   -0.0848 H   0  0  0  0  0  0
   -1.7062   -4.5341    0.0674 H   0  0  0  0  0  0
   -4.0022   -3.7404    0.3654 H   0  0  0  0  0  0
   -3.1910    1.2298    0.3916 H   0  0  0  0  0  0
   -2.7121    2.9686    0.4371 H   0  0  0  0  0  0
   -0.8215    5.0750    0.8931 H   0  0  0  0  0  0
   -0.4871    5.0490   -1.5104 H   0  0  0  0  0  0
   -2.2158    5.0998   -1.7876 H   0  0  0  0  0  0
   -0.4988    7.3082   -0.5974 H   0  0  0  0  0  0
   -1.3140    7.3271   -2.1381 H   0  0  0  0  0  0
   -2.5493    8.6643   -0.4211 H   0  0  0  0  0  0
   -3.5244    7.3511   -1.0309 H   0  0  0  0  0  0
   -1.9867    7.3882    1.6111 H   0  0  0  0  0  0
   -3.7194    7.4591    1.4314 H   0  0  0  0  0  0
   -3.8105    5.1921    0.5680 H   0  0  0  0  0  0
   -2.9112    5.1723    2.0722 H   0  0  0  0  0  0
    3.1913    0.7665    0.6591 C   0  0  0  0  0  0
    1.9074    0.0824    1.1777 C   0  0  1  0  0  0
    1.1041    0.0065   -0.0163 O   0  0  0  0  0  0
    2.2025   -1.3009    1.7483 C   0  0  0  0  0  0
    2.3399   -1.0892    3.2608 C   0  0  0  0  0  0
    2.1112    0.3002    3.4878 O   0  0  0  0  0  0
    1.3494    0.8247    2.4087 C   0  0  0  0  0  0
    3.9423    0.8673    1.4438 H   0  0  0  0  0  0
    2.9794    1.7656    0.2766 H   0  0  0  0  0  0
    3.6431    0.2006   -0.1568 H   0  0  0  0  0  0
    1.3820   -1.9897    1.5622 H   0  0  0  0  0  0
    3.0956   -1.7535    1.3150 H   0  0  0  0  0  0
    1.6012   -1.6770    3.8079 H   0  0  0  0  0  0
    3.3307   -1.3653    3.6229 H   0  0  0  0  0  0
    1.4624    1.9078    2.3482 H   0  0  0  0  0  0
    0.2908    0.6514    2.6052 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 42 50  1  0  0  0
 42 51  1  0  0  0
M  END
> <s_m_entry_id>
7670

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34114.4047429526

> <r_psp_Prime_Solv_GB>
-5192.66971465866

> <r_psp_Prime_Coulomb>
-26479.6684329934

> <r_psp_Prime_vdW>
-4043.82732271205

> <r_psp_Prime_Covalent>
4423.89491156528

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.75757586864

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.124074297646

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.523240107515

> <r_psp_Prime_Bond_SGB>
49979.6002137751

> <r_psp_Prime_Angle_Covalent>
2231.71245140358

> <r_psp_Prime_Angle_SGB>
-21658.8922973805

> <r_psp_Prime_Torsion_Covalent>
1723.65922005418

> <r_psp_Prime_NB14_LJ>
4238.95920787238

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25540.338546075

> <r_psp_Prime_NB14_SGB>
-15621.3195932984

> <r_psp_Prime_NBShort_LJ>
-7867.95522607316

> <r_psp_Prime_NBShort_Lipo>
-2175.75757586864

> <r_psp_Prime_NBShort_Elec>
-53039.7156320473

> <r_psp_Prime_NBShort_SGB>
18022.5391592802

> <r_psp_Prime_NBLong_LJ>
-414.831304511261

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.70865297896

> <r_psp_Prime_NBLong_SGB>
-1167.95474221812

> <r_psp_Prime_Self_SGB>
-34746.6424548171

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
594

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIMl0xT1tDSDJdW0NIMl1bQ0BAXTEoW0NIM10pT2MoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.468926

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,39754297-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1234

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-7.49825396166008

> <r_i_glide_ligand_efficiency>
-0.299930158466403

> <r_i_glide_ligand_efficiency_sa>
-0.877001102639773

> <r_i_glide_ligand_efficiency_ln>
-1.77731089345213

> <r_i_glide_gscore>
-7.49825396166008

> <r_i_glide_evdw>
-36.1959228515625

> <r_i_glide_ecoul>
-0.739953279495239

> <r_i_glide_energy>
-36.9358761310577

> <r_i_glide_einternal>
3.64514636993408

> <r_i_glide_emodel>
-48.3980036801884

> <i_i_glide_confnum>
23

> <i_i_glide_posenum>
367

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
39754297

> <s_rge_R1_s_m_title>
39754297

> <s_rge_R1_s_m_entry_id>
16993

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.524

> <s_rge_R1_s_m_smiles>
[*]OC1(C)CCOC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
408

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
524

> <r_rge_R1_r_sd_MW>
102.1317

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
29.46

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.3742

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC1(O)CCOC1

> <i_rge_R1_i_sd_canvasUID>
468

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC1(O)CCOC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
31877ee50673440e7c8f1f124ce95ba5cf863d2088cad0e7b71aaf60

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-27.1504551270555

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.81342120118643

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.06456517624429

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0264692144651235

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.2955245779267

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
25.3039768398994

> <r_psp_MMGBSA_dG_Bind_vdW>
-31.3835821495259

> <r_psp_Lig_Strain_Energy>
12.1250845407909

> <r_psp_Lig_Strain_Coulomb>
-0.593591484565057

> <r_psp_Lig_Strain_Covalent>
6.06476604435757

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0217266336798101

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.96060101837061

> <r_psp_Lig_Strain_vdW>
5.67158232894788

> <r_psp_Ligand_Energy>
7.99675290822432

> <r_psp_Ligand_Coulomb>
-16.9391978491672

> <r_psp_Ligand_Covalent>
27.4238205676254

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.93741895323138

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.4219111359694

> <r_psp_Ligand_vdW>
10.8714602789669

> <r_psp_Complex_Energy>
-34114.4047429526

> <r_psp_Complex_Coulomb>
-26479.6684329934

> <r_psp_Complex_Covalent>
4423.89491156528

> <r_psp_Complex_Hbond>
-550.124074297646

> <r_psp_Complex_Lipo>
-2175.75757586864

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5192.66971465866

> <r_psp_Complex_vdW>
-4043.82732271205

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-39.2755396677894

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.21982971666148

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0264692144648961

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.3172512116016

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
24.3433758215315

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-37.0551644784782

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.08601820508222

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.62902730762333

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-6.43547149859611

> <r_i_glide_lipo>
-4.57450947447132

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.81152070116218

> <r_i_glide_erotb>
0.808565348475835

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2265

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   342.437

> <r_qp_dipole>
     7.049

> <r_qp_SASA>
   605.038

> <r_qp_FOSA>
   403.152

> <r_qp_FISA>
    32.516

> <r_qp_PISA>
   169.369

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1101.615

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.950

> <r_qp_dip^2/V>
   0.0451076

> <r_qp_ACxDN^.5/SA>
   0.0115701

> <r_qp_glob>
   0.8525811

> <r_qp_QPpolrz>
    36.982

> <r_qp_QPlogPC16>
    10.350

> <r_qp_QPlogPoct>
    17.810

> <r_qp_QPlogPw>
     9.471

> <r_qp_QPlogPo/w>
     3.958

> <r_qp_QPlogS>
    -4.793

> <r_qp_CIQPlogS>
    -4.690

> <r_qp_QPlogHERG>
    -4.725

> <r_qp_QPPCaco>
  4870.195

> <r_qp_QPlogBB>
     0.024

> <r_qp_QPPMDCK>
  2738.459

> <r_qp_QPlogKp>
    -1.138

> <r_qp_IP(eV)>
     8.483

> <r_qp_EA(eV)>
     0.572

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.454

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    63.717

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.401313789303689

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,39754297
                    3D
 Structure written by MMmdl.
 51 54  0  0  1  0            999 V2000
   -3.5007   -1.6598   -0.3905 C   0  0  0  0  0  0
   -2.4279   -0.7656   -0.3035 C   0  0  0  0  0  0
   -1.0800   -1.2002   -0.1509 C   0  0  0  0  0  0
   -0.8277   -2.5797   -0.0549 C   0  0  0  0  0  0
   -1.8947   -3.4726   -0.1377 C   0  0  0  0  0  0
   -3.2000   -3.0193   -0.3066 C   0  0  0  0  0  0
   -0.2612   -0.0180   -0.1285 C   0  0  0  0  0  0
   -1.1084    1.0901   -0.1908 C   0  0  0  0  0  0
   -2.3969    0.6111   -0.3206 N   0  0  0  0  0  0
   -0.7648    2.4951   -0.1118 C   0  0  0  0  0  0
   -1.7846    3.3504   -0.3300 N   0  0  0  0  0  0
    0.3885    2.8584    0.1229 O   0  0  0  0  0  0
   -1.6992    4.8121   -0.2968 C   0  0  0  0  0  0
   -2.8748    5.5019   -1.0309 C   0  0  0  0  0  0
   -2.8156    7.0416   -0.9879 C   0  0  0  0  0  0
   -2.6346    7.5772    0.4414 C   0  0  0  0  0  0
   -1.3946    6.9643    1.1119 C   0  0  0  0  0  0
   -1.4259    5.4231    1.1041 C   0  0  0  0  0  0
   -4.5199   -1.3221   -0.5084 H   0  0  0  0  0  0
    0.1763   -2.9512    0.0848 H   0  0  0  0  0  0
   -1.7064   -4.5340   -0.0680 H   0  0  0  0  0  0
   -4.0022   -3.7404   -0.3666 H   0  0  0  0  0  0
   -3.1908    1.2301   -0.3942 H   0  0  0  0  0  0
   -2.7125    2.9689   -0.4364 H   0  0  0  0  0  0
   -0.8232    5.0755   -0.8955 H   0  0  0  0  0  0
   -2.9155    5.1728   -2.0703 H   0  0  0  0  0  0
   -3.8115    5.1924   -0.5643 H   0  0  0  0  0  0
   -1.9894    7.3884   -1.6107 H   0  0  0  0  0  0
   -3.7218    7.4592   -1.4284 H   0  0  0  0  0  0
   -2.5487    8.6643    0.4230 H   0  0  0  0  0  0
   -3.5222    7.3508    1.0343 H   0  0  0  0  0  0
   -0.4975    7.3084    0.5950 H   0  0  0  0  0  0
   -1.3098    7.3270    2.1370 H   0  0  0  0  0  0
   -2.2121    5.0996    1.7880 H   0  0  0  0  0  0
   -0.4841    5.0493    1.5074 H   0  0  0  0  0  0
    3.1906    0.7687   -0.6578 C   0  0  0  0  0  0
    1.9079    0.0826   -1.1768 C   0  0  2  0  0  0
    1.1037    0.0066    0.0166 O   0  0  0  0  0  0
    2.2052   -1.3010   -1.7455 C   0  0  0  0  0  0
    2.3438   -1.0908   -3.2581 C   0  0  0  0  0  0
    2.1132    0.2981   -3.4872 O   0  0  0  0  0  0
    1.3502    0.8229   -2.4091 C   0  0  0  0  0  0
    3.9413    0.8707   -1.4425 H   0  0  0  0  0  0
    3.6431    0.2034    0.1580 H   0  0  0  0  0  0
    2.9770    1.7673   -0.2749 H   0  0  0  0  0  0
    3.0987   -1.7516   -1.3109 H   0  0  0  0  0  0
    1.3855   -1.9907   -1.5592 H   0  0  0  0  0  0
    3.3353   -1.3662   -3.6189 H   0  0  0  0  0  0
    1.6063   -1.6801   -3.8051 H   0  0  0  0  0  0
    0.2919    0.6483   -2.6063 H   0  0  0  0  0  0
    1.4620    1.9061   -2.3500 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 42 50  1  0  0  0
 42 51  1  0  0  0
M  END
> <s_m_entry_id>
7669

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34127.0742530064

> <r_psp_Prime_Solv_GB>
-5188.67843126879

> <r_psp_Prime_Coulomb>
-26481.5122810502

> <r_psp_Prime_vdW>
-4054.3831335425

> <r_psp_Prime_Covalent>
4419.66471598525

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.79325367714

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.119335465534

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.816002840546

> <r_psp_Prime_Bond_SGB>
49978.9666077771

> <r_psp_Prime_Angle_Covalent>
2230.82244283236

> <r_psp_Prime_Angle_SGB>
-21658.9265995448

> <r_psp_Prime_Torsion_Covalent>
1721.02627031235

> <r_psp_Prime_NB14_LJ>
4239.63933465506

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25541.3292524048

> <r_psp_Prime_NB14_SGB>
-15619.7307836224

> <r_psp_Prime_NBShort_LJ>
-7878.96681454684

> <r_psp_Prime_NBShort_Lipo>
-2175.79325367714

> <r_psp_Prime_NBShort_Elec>
-53039.6984949566

> <r_psp_Prime_NBShort_SGB>
18021.0164195498

> <r_psp_Prime_NBLong_LJ>
-415.055653650714

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.85696150158

> <r_psp_Prime_NBLong_SGB>
-1163.97879417346

> <r_psp_Prime_Self_SGB>
-34746.0252812551

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
593

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIMl0xT1tDSDJdW0NIMl1bQ0BdMShbQ0gzXSlPYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.469414

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,39754297-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1235

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.38282923051462

> <r_i_glide_ligand_efficiency>
-0.335313169220585

> <r_i_glide_ligand_efficiency_sa>
-0.980461653605367

> <r_i_glide_ligand_efficiency_ln>
-1.98698174075235

> <r_i_glide_gscore>
-8.38282923051462

> <r_i_glide_evdw>
-43.279468536377

> <r_i_glide_ecoul>
-1.00521910190582

> <r_i_glide_energy>
-44.2846876382828

> <r_i_glide_einternal>
6.76600742340088

> <r_i_glide_emodel>
-62.9670548981057

> <i_i_glide_confnum>
165

> <i_i_glide_posenum>
232

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
39754297

> <s_rge_R1_s_m_title>
39754297

> <s_rge_R1_s_m_entry_id>
16993

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.524

> <s_rge_R1_s_m_smiles>
[*]OC1(C)CCOC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
408

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
524

> <r_rge_R1_r_sd_MW>
102.1317

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
29.46

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.3742

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC1(O)CCOC1

> <i_rge_R1_i_sd_canvasUID>
468

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC1(O)CCOC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
77c08a43849ea3c34551292e2d972a1c6a1e484ba8f629cc8d40ef93

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-40.8076684733387

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.62422188467463

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.06354430809915

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0217303823527573

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.6189473830523

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.2481237663524

> <r_psp_MMGBSA_dG_Bind_vdW>
-42.8544368976191

> <r_psp_Lig_Strain_Energy>
5.74532553884703

> <r_psp_Lig_Strain_Coulomb>
1.13978937157509

> <r_psp_Lig_Strain_Covalent>
2.06374517621303

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0816608511554686

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.789408731386928

> <r_psp_Lig_Strain_vdW>
3.41286057360134

> <r_psp_Ligand_Energy>
8.98445620069987

> <r_psp_Ligand_Coulomb>
-17.9722452224996

> <r_psp_Ligand_Covalent>
27.1946458557449

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.64967395660741

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.3747746725515

> <r_psp_Ligand_vdW>
11.7865041966134

> <r_psp_Complex_Energy>
-34127.0742530064

> <r_psp_Complex_Coulomb>
-26481.5122810502

> <r_psp_Complex_Covalent>
4419.66471598525

> <r_psp_Complex_Hbond>
-550.119335465534

> <r_psp_Complex_Lipo>
-2175.79325367714

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.67843126879

> <r_psp_Complex_vdW>
-4054.3831335425

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-46.5529940121341

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.76401125629127

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0217303823525299

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.5372865318918

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
29.0375324977413

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.267297471225

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.63230673893355

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.44846010840032

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.67264033532287

> <r_i_glide_lipo>
-5.04775710288303

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.8288811840027

> <r_i_glide_erotb>
0.808565348475835

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1261

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   342.437

> <r_qp_dipole>
     7.049

> <r_qp_SASA>
   604.888

> <r_qp_FOSA>
   403.053

> <r_qp_FISA>
    32.480

> <r_qp_PISA>
   169.355

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1101.394

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.950

> <r_qp_dip^2/V>
   0.0451151

> <r_qp_ACxDN^.5/SA>
   0.0115730

> <r_qp_glob>
   0.8526776

> <r_qp_QPpolrz>
    36.973

> <r_qp_QPlogPC16>
    10.348

> <r_qp_QPlogPoct>
    17.807

> <r_qp_QPlogPw>
     9.470

> <r_qp_QPlogPo/w>
     3.957

> <r_qp_QPlogS>
    -4.790

> <r_qp_CIQPlogS>
    -4.690

> <r_qp_QPlogHERG>
    -4.723

> <r_qp_QPPCaco>
  4874.035

> <r_qp_QPlogBB>
     0.025

> <r_qp_QPPMDCK>
  2740.793

> <r_qp_QPlogKp>
    -1.137

> <r_qp_IP(eV)>
     8.483

> <r_qp_EA(eV)>
     0.572

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.454

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    63.718

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.404244830790074

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,39754297
                    3D
 Structure written by MMmdl.
 51 54  0  0  1  0            999 V2000
   -3.3987    1.6708    0.0882 C   0  0  0  0  0  0
   -2.3354    0.7623    0.0435 C   0  0  0  0  0  0
   -0.9731    1.1733    0.0284 C   0  0  0  0  0  0
   -0.6944    2.5514    0.0541 C   0  0  0  0  0  0
   -1.7495    3.4605    0.1019 C   0  0  0  0  0  0
   -3.0716    3.0261    0.1188 C   0  0  0  0  0  0
   -0.1533   -0.0130   -0.0194 C   0  0  0  0  0  0
   -1.0355   -1.1037   -0.0206 C   0  0  0  0  0  0
   -2.3237   -0.6099   -0.0009 N   0  0  0  0  0  0
   -0.7383   -2.5202   -0.1142 C   0  0  0  0  0  0
   -1.7339   -3.3379    0.2858 N   0  0  0  0  0  0
    0.3527   -2.9275   -0.5144 O   0  0  0  0  0  0
   -1.6961   -4.8020    0.2806 C   0  0  0  0  0  0
   -2.7437   -5.4358    1.2280 C   0  0  0  0  0  0
   -2.7364   -6.9772    1.2186 C   0  0  0  0  0  0
   -2.8261   -7.5506   -0.2048 C   0  0  0  0  0  0
   -1.7085   -6.9935   -1.1014 C   0  0  0  0  0  0
   -1.6906   -5.4522   -1.1292 C   0  0  0  0  0  0
   -4.4292    1.3468    0.0979 H   0  0  0  0  0  0
    0.3237    2.9102    0.0354 H   0  0  0  0  0  0
   -1.5386    4.5197    0.1239 H   0  0  0  0  0  0
   -3.8647    3.7586    0.1536 H   0  0  0  0  0  0
   -3.1281   -1.2194   -0.0191 H   0  0  0  0  0  0
   -2.6161   -2.9232    0.5459 H   0  0  0  0  0  0
   -0.7363   -5.0810    0.7238 H   0  0  0  0  0  0
   -2.5915   -5.0821    2.2489 H   0  0  0  0  0  0
   -3.7386   -5.1060    0.9240 H   0  0  0  0  0  0
   -1.8237   -7.3367    1.6964 H   0  0  0  0  0  0
   -3.5623   -7.3545    1.8229 H   0  0  0  0  0  0
   -2.7679   -8.6391   -0.1707 H   0  0  0  0  0  0
   -3.7986   -7.3101   -0.6373 H   0  0  0  0  0  0
   -0.7440   -7.3583   -0.7444 H   0  0  0  0  0  0
   -1.8201   -7.3796   -2.1155 H   0  0  0  0  0  0
   -2.5747   -5.1168   -1.6737 H   0  0  0  0  0  0
   -0.8235   -5.1190   -1.7011 H   0  0  0  0  0  0
    1.3744   -0.0081   -0.0442 C   0  0  0  0  0  0
    2.0479   -0.0266    1.3558 C   0  0  1  0  0  0
    1.6365   -1.2296    1.9902 O   0  0  0  0  0  0
    3.5637    0.0674    1.3341 C   0  0  0  0  0  0
    3.9370    0.5775    2.7313 C   0  0  0  0  0  0
    2.7255    1.1172    3.2673 O   0  0  0  0  0  0
    1.7188    1.1655    2.2591 C   0  0  0  0  0  0
    1.7569   -0.8425   -0.6317 H   0  0  0  0  0  0
    1.7183    0.8722   -0.5886 H   0  0  0  0  0  0
    2.0368   -1.2625    2.8621 H   0  0  0  0  0  0
    4.0391   -0.8883    1.1065 H   0  0  0  0  0  0
    3.8948    0.7677    0.5651 H   0  0  0  0  0  0
    4.2722   -0.2535    3.3530 H   0  0  0  0  0  0
    4.7119    1.3412    2.6574 H   0  0  0  0  0  0
    1.7808    2.1230    1.7394 H   0  0  0  0  0  0
    0.7311    1.1049    2.7187 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 38 45  1  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 42 50  1  0  0  0
 42 51  1  0  0  0
M  END
> <s_m_entry_id>
7498

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34133.6305898374

> <r_psp_Prime_Solv_GB>
-5188.01259417418

> <r_psp_Prime_Coulomb>
-26483.2971211366

> <r_psp_Prime_vdW>
-4058.56219004166

> <r_psp_Prime_Covalent>
4420.81456914204

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.62671743592

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.694002203472

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.469843143651

> <r_psp_Prime_Bond_SGB>
49984.5060318756

> <r_psp_Prime_Angle_Covalent>
2230.22437365461

> <r_psp_Prime_Angle_SGB>
-21657.4517968761

> <r_psp_Prime_Torsion_Covalent>
1722.12035234378

> <r_psp_Prime_NB14_LJ>
4239.21599346156

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25566.1882870469

> <r_psp_Prime_NB14_SGB>
-15626.7038984625

> <r_psp_Prime_NBShort_LJ>
-7883.02680084755

> <r_psp_Prime_NBShort_Lipo>
-2177.62671743592

> <r_psp_Prime_NBShort_Elec>
-53067.5978535505

> <r_psp_Prime_NBShort_SGB>
18025.7483617684

> <r_psp_Prime_NBLong_LJ>
-414.751382655677

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.11244536703

> <r_psp_Prime_NBLong_SGB>
-1162.87393826622

> <r_psp_Prime_Self_SGB>
-34751.2373542134

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
422

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIMl0xT1tDSDJdW0NIMl1bQ0BdMShbT0hdKVtDSDJdYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
29.341347

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,39754297-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1232

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.41180517846246

> <r_i_glide_ligand_efficiency>
-0.336472207138499

> <r_i_glide_ligand_efficiency_sa>
-0.983850701032972

> <r_i_glide_ligand_efficiency_ln>
-1.99384990875508

> <r_i_glide_gscore>
-8.41180517846246

> <r_i_glide_evdw>
-37.937915802002

> <r_i_glide_ecoul>
-2.36694884300232

> <r_i_glide_energy>
-40.3048646450043

> <r_i_glide_einternal>
4.34080266952515

> <r_i_glide_emodel>
-56.8876066352974

> <i_i_glide_confnum>
163

> <i_i_glide_posenum>
110

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
39754297

> <s_rge_R1_s_m_title>
39754297

> <s_rge_R1_s_m_entry_id>
16992

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.524

> <s_rge_R1_s_m_smiles>
[*]CC1(O)CCOC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
408

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
524

> <r_rge_R1_r_sd_MW>
102.1317

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
29.46

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.3742

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC1(O)CCOC1

> <i_rge_R1_i_sd_canvasUID>
468

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC1(O)CCOC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
adc934fcfb09a4c84b591119b070fe8f76fe043233adb707672dd4c1

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-44.0464278579093

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-7.78757629127722

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.86547136747322

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.596397120291272

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.1975287600103

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
29.2794026591646

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.6097997128786

> <r_psp_Lig_Strain_Energy>
9.94728663103311

> <r_psp_Lig_Strain_Coulomb>
0.436089121130074

> <r_psp_Lig_Strain_Covalent>
6.86567223558634

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0465190373419926

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.912489556427658

> <r_psp_Lig_Strain_vdW>
3.60453386808634

> <r_psp_Ligand_Energy>
5.66687875432365

> <r_psp_Ligand_Coulomb>
-16.5937309023587

> <r_psp_Ligand_Covalent>
23.5425719531584

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.90455633843308

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.7402164707498

> <r_psp_Ligand_vdW>
11.3628105127068

> <r_psp_Complex_Energy>
-34133.6305898374

> <r_psp_Complex_Coulomb>
-26483.2971211366

> <r_psp_Complex_Covalent>
4420.81456914204

> <r_psp_Complex_Hbond>
-550.694002203472

> <r_psp_Complex_Lipo>
-2177.62671743592

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.01259417418

> <r_psp_Complex_vdW>
-4058.56219004166

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-53.99371448889

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-8.22366541244628

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.596397120291044

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.1510097226633

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
30.1918922155937

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.2143335809697

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.76185711431637

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.64278567147456

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.4403233672528

> <r_i_glide_lipo>
-4.91284883524069

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.05558357514716

> <r_i_glide_erotb>
0.808565348475835

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1214

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   342.437

> <r_qp_dipole>
     4.597

> <r_qp_SASA>
   619.774

> <r_qp_FOSA>
   394.071

> <r_qp_FISA>
    66.136

> <r_qp_PISA>
   159.567

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1109.433

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.950

> <r_qp_dip^2/V>
   0.0190512

> <r_qp_ACxDN^.5/SA>
   0.0138335

> <r_qp_glob>
   0.8362428

> <r_qp_QPpolrz>
    36.559

> <r_qp_QPlogPC16>
    10.792

> <r_qp_QPlogPoct>
    18.820

> <r_qp_QPlogPw>
    10.913

> <r_qp_QPlogPo/w>
     3.565

> <r_qp_QPlogS>
    -4.734

> <r_qp_CIQPlogS>
    -4.596

> <r_qp_QPlogHERG>
    -4.943

> <r_qp_QPPCaco>
  2337.396

> <r_qp_QPlogBB>
    -0.368

> <r_qp_QPPMDCK>
  1238.528

> <r_qp_QPlogKp>
    -1.696

> <r_qp_IP(eV)>
     8.382

> <r_qp_EA(eV)>
     0.376

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.348

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    74.965

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.12713181179209

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,39913652
                    3D
 Structure written by MMmdl.
 52 55  0  0  1  0            999 V2000
   -3.5428   -1.2332    0.0235 C   0  0  0  0  0  0
   -2.3549   -0.4942    0.0530 C   0  0  0  0  0  0
   -1.0707   -1.1065    0.0046 C   0  0  0  0  0  0
   -1.0010   -2.5094   -0.0705 C   0  0  0  0  0  0
   -2.1819   -3.2484   -0.1028 C   0  0  0  0  0  0
   -3.4235   -2.6207   -0.0569 C   0  0  0  0  0  0
   -0.0908   -0.0521    0.0680 C   0  0  0  0  0  0
   -0.7936    1.1636    0.1044 C   0  0  0  0  0  0
   -2.1368    0.8612    0.1405 N   0  0  0  0  0  0
   -0.3348    2.5267    0.2456 C   0  0  0  0  0  0
    0.8925    2.7577   -0.2522 N   0  0  0  0  0  0
   -1.0457    3.3970    0.7528 O   0  0  0  0  0  0
    1.6099    4.0322   -0.2238 C   0  0  0  0  0  0
    2.0507    4.5013    1.1886 C   0  0  0  0  0  0
    2.8528    5.8173    1.1800 C   0  0  0  0  0  0
    4.0273    5.7784    0.1891 C   0  0  0  0  0  0
    3.5497    5.4185   -1.2270 C   0  0  0  0  0  0
    2.7599    4.0951   -1.2580 C   0  0  0  0  0  0
   -4.5127   -0.7595    0.0632 H   0  0  0  0  0  0
   -0.0460   -3.0128   -0.1022 H   0  0  0  0  0  0
   -2.1332   -4.3259   -0.1613 H   0  0  0  0  0  0
   -4.3186   -3.2251   -0.0810 H   0  0  0  0  0  0
   -2.8396    1.5834    0.2093 H   0  0  0  0  0  0
    1.4193    1.9642   -0.5876 H   0  0  0  0  0  0
    0.8992    4.7881   -0.5682 H   0  0  0  0  0  0
    1.1841    4.6190    1.8406 H   0  0  0  0  0  0
    2.6780    3.7282    1.6358 H   0  0  0  0  0  0
    2.1876    6.6422    0.9192 H   0  0  0  0  0  0
    3.2215    6.0326    2.1836 H   0  0  0  0  0  0
    4.5344    6.7439    0.1762 H   0  0  0  0  0  0
    4.7663    5.0491    0.5246 H   0  0  0  0  0  0
    2.9210    6.2230   -1.6117 H   0  0  0  0  0  0
    4.4048    5.3548   -1.9013 H   0  0  0  0  0  0
    3.4614    3.2842   -1.0538 H   0  0  0  0  0  0
    2.3718    3.9310   -2.2646 H   0  0  0  0  0  0
    1.4315   -0.9742   -2.3426 C   0  0  0  0  0  0
    2.0584   -0.2669   -1.1285 C   0  0  0  0  0  0
    1.2628   -0.3324    0.1044 N   0  0  0  0  0  0
    2.0330    0.0242    1.3019 C   0  0  0  0  0  0
    1.4315   -0.3786    2.6598 C   0  0  0  0  0  0
    2.6678   -1.1273    3.0180 O   0  0  0  0  0  0
    3.2211   -0.8862    1.6565 C   0  0  0  0  0  0
    2.0912   -0.9062   -3.2077 H   0  0  0  0  0  0
    0.4794   -0.5241   -2.6259 H   0  0  0  0  0  0
    1.2626   -2.0325   -2.1418 H   0  0  0  0  0  0
    3.0544   -0.6772   -0.9604 H   0  0  0  0  0  0
    2.2044    0.7800   -1.3931 H   0  0  0  0  0  0
    2.3010    1.0795    1.2480 H   0  0  0  0  0  0
    1.2846    0.4379    3.3676 H   0  0  0  0  0  0
    0.5947   -1.0791    2.6368 H   0  0  0  0  0  0
    3.2779   -1.8412    1.1311 H   0  0  0  0  0  0
    4.1865   -0.3863    1.7418 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 46  1  0  0  0
 37 47  1  0  0  0
 38 39  1  0  0  0
 39 42  1  0  0  0
 39 40  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
 41 42  1  0  0  0
 42 51  1  0  0  0
 42 52  1  0  0  0
M  END
> <s_m_entry_id>
7273

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34097.6909922302

> <r_psp_Prime_Solv_GB>
-5188.02841324796

> <r_psp_Prime_Coulomb>
-26460.6694782759

> <r_psp_Prime_vdW>
-4055.46552451928

> <r_psp_Prime_Covalent>
4430.93242686796

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.8190573656

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.388411701843

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.175997993686

> <r_psp_Prime_Bond_SGB>
49969.7160491096

> <r_psp_Prime_Angle_Covalent>
2224.27641462494

> <r_psp_Prime_Angle_SGB>
-21648.5788432467

> <r_psp_Prime_Torsion_Covalent>
1739.48001424934

> <r_psp_Prime_NB14_LJ>
4240.34329223582

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25560.2921413153

> <r_psp_Prime_NB14_SGB>
-15623.7785922547

> <r_psp_Prime_NBShort_LJ>
-7881.16742272394

> <r_psp_Prime_NBShort_Lipo>
-2177.8190573656

> <r_psp_Prime_NBShort_Elec>
-53038.158230812

> <r_psp_Prime_NBShort_SGB>
18020.9305528304

> <r_psp_Prime_NBLong_LJ>
-414.641394031169

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.19661122085

> <r_psp_Prime_NBLong_SGB>
-1164.28915842043

> <r_psp_Prime_Self_SGB>
-34742.0284212662

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
197

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oW0NIMl1bQ0gzXSlbQ0hdM1tDSDJdT1tDSDJdMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0004

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0004

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
39.80238

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,39913652-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1242

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-7.62690955395473

> <r_i_glide_ligand_efficiency>
-0.305076382158189

> <r_i_glide_ligand_efficiency_sa>
-0.89204875198322

> <r_i_glide_ligand_efficiency_ln>
-1.80780612432294

> <r_i_glide_gscore>
-7.62690955395473

> <r_i_glide_evdw>
-37.8219299316406

> <r_i_glide_ecoul>
-0.898808538913727

> <r_i_glide_energy>
-38.7207384705544

> <r_i_glide_einternal>
7.7729606628418

> <r_i_glide_emodel>
-50.0693187276422

> <i_i_glide_confnum>
175

> <i_i_glide_posenum>
398

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
39913652

> <s_rge_R1_s_m_title>
39913652

> <s_rge_R1_s_m_entry_id>
17000

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.526

> <s_rge_R1_s_m_smiles>
CCN([*])C1COC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
410

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
526

> <r_rge_R1_r_sd_MW>
101.1469

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
21.26

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.1506

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CCNC1COC1

> <i_rge_R1_i_sd_canvasUID>
470

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CCNC1COC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
f0a15715694babade557c619353aabc8a9e27d59aa867236511a949d

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-37.8250588656447

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.20316388022547

> <r_psp_MMGBSA_dG_Bind_Covalent>
7.73399048783995

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.290806618662486

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.2143848753412

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.4707789660624

> <r_psp_MMGBSA_dG_Bind_vdW>
-44.3214729452261

> <r_psp_Lig_Strain_Energy>
11.1739590702809

> <r_psp_Lig_Strain_Coulomb>
1.78858282348463

> <r_psp_Lig_Strain_Covalent>
7.73419135595561

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.00767589746095343

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.260823928386046

> <r_psp_Lig_Strain_vdW>
1.38268506499368

> <r_psp_Ligand_Energy>
35.3851073692528

> <r_psp_Ligand_Coulomb>
2.44949954732326

> <r_psp_Ligand_Covalent>
32.7919105587135

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.08004015277827

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.94741185143721

> <r_psp_Ligand_vdW>
12.1711492674315

> <r_psp_Complex_Energy>
-34097.6909922302

> <r_psp_Complex_Coulomb>
-26460.6694782759

> <r_psp_Complex_Covalent>
4430.93242686796

> <r_psp_Complex_Hbond>
-550.388411701843

> <r_psp_Complex_Lipo>
-2177.8190573656

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.02841324796

> <r_psp_Complex_vdW>
-4055.46552451928

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.9990179358792

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.99174670375214

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868114916375

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.290806618662259

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.2220607727972

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.2099550376779

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-45.7041580102241

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.51300235462579

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.26950353193868

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.9656724767021

> <r_i_glide_lipo>
-4.51134278953719

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.90235521151299

> <r_i_glide_erotb>
0.812706224514551

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2181

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   341.452

> <r_qp_dipole>
     4.592

> <r_qp_SASA>
   594.909

> <r_qp_FOSA>
   387.013

> <r_qp_FISA>
    58.747

> <r_qp_PISA>
   149.149

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1104.326

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0190912

> <r_qp_ACxDN^.5/SA>
   0.0130746

> <r_qp_glob>
   0.8685193

> <r_qp_QPpolrz>
    36.255

> <r_qp_QPlogPC16>
    10.455

> <r_qp_QPlogPoct>
    17.616

> <r_qp_QPlogPw>
     9.809

> <r_qp_QPlogPo/w>
     3.042

> <r_qp_QPlogS>
    -3.081

> <r_qp_CIQPlogS>
    -3.188

> <r_qp_QPlogHERG>
    -5.097

> <r_qp_QPPCaco>
   685.017

> <r_qp_QPlogBB>
     0.141

> <r_qp_QPPMDCK>
   363.616

> <r_qp_QPlogKp>
    -3.659

> <r_qp_IP(eV)>
     8.413

> <r_qp_EA(eV)>
     0.543

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.338

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    95.514

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    59.166

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0620609062162588

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,40295153
                    3D
 Structure written by MMmdl.
 45 48  0  0  1  0            999 V2000
   -3.3101    1.7157    0.3022 C   0  0  0  0  0  0
   -2.2533    0.8062    0.1848 C   0  0  0  0  0  0
   -0.8905    1.2152    0.1362 C   0  0  0  0  0  0
   -0.6038    2.5897    0.2188 C   0  0  0  0  0  0
   -1.6533    3.4990    0.3378 C   0  0  0  0  0  0
   -2.9761    3.0677    0.3778 C   0  0  0  0  0  0
   -0.0870    0.0250    0.0096 C   0  0  0  0  0  0
   -0.9666   -1.0665    0.0134 C   0  0  0  0  0  0
   -2.2503   -0.5655    0.0934 N   0  0  0  0  0  0
   -0.6802   -2.4791   -0.1449 C   0  0  0  0  0  0
   -1.6532   -3.3068    0.2883 N   0  0  0  0  0  0
    0.3858   -2.8717   -0.6212 O   0  0  0  0  0  0
   -1.6186   -4.7699    0.2442 C   0  0  0  0  0  0
   -2.6240   -5.4262    1.2212 C   0  0  0  0  0  0
   -2.6140   -6.9668    1.1778 C   0  0  0  0  0  0
   -2.7650   -7.5086   -0.2526 C   0  0  0  0  0  0
   -1.6890   -6.9285   -1.1846 C   0  0  0  0  0  0
   -1.6760   -5.3869   -1.1791 C   0  0  0  0  0  0
   -4.3408    1.3946    0.3363 H   0  0  0  0  0  0
    0.4162    2.9435    0.1921 H   0  0  0  0  0  0
   -1.4371    4.5556    0.4012 H   0  0  0  0  0  0
   -3.7646    3.8000    0.4713 H   0  0  0  0  0  0
   -3.0588   -1.1699    0.0827 H   0  0  0  0  0  0
   -2.5207   -2.8986    0.6032 H   0  0  0  0  0  0
   -0.6404   -5.0585    0.6376 H   0  0  0  0  0  0
   -2.4303   -5.0938    2.2422 H   0  0  0  0  0  0
   -3.6314   -5.0928    0.9663 H   0  0  0  0  0  0
   -1.6801   -7.3336    1.6067 H   0  0  0  0  0  0
   -3.4116   -7.3601    1.8097 H   0  0  0  0  0  0
   -2.7033   -8.5976   -0.2462 H   0  0  0  0  0  0
   -3.7558   -7.2610   -0.6366 H   0  0  0  0  0  0
   -0.7092   -7.2978   -0.8777 H   0  0  0  0  0  0
   -1.8438   -7.2932   -2.2009 H   0  0  0  0  0  0
   -2.5841   -5.0412   -1.6755 H   0  0  0  0  0  0
   -0.8357   -5.0389   -1.7812 H   0  0  0  0  0  0
    1.8616    1.6625   -2.0709 C   0  0  0  0  0  0
    2.2166    0.7057   -0.9538 C   0  0  0  0  0  0
    1.3716    0.0041   -0.0815 C   0  0  0  0  0  0
    2.2445   -0.7261    0.6993 C   0  0  0  0  0  0
    3.5205   -0.4717    0.3279 O   0  0  0  0  0  0
    3.4859    0.4433   -0.7225 N   0  0  0  0  0  0
    0.7892    1.6963   -2.2611 H   0  0  0  0  0  0
    2.3363    1.3807   -3.0113 H   0  0  0  0  0  0
    2.1778    2.6807   -1.8426 H   0  0  0  0  0  0
    2.1107   -1.4245    1.5122 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 41  2  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 39 45  1  0  0  0
 40 41  1  0  0  0
M  END
> <s_m_entry_id>
7560

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34116.7595646064

> <r_psp_Prime_Solv_GB>
-5195.08138685631

> <r_psp_Prime_Coulomb>
-26460.199120501

> <r_psp_Prime_vdW>
-4061.541982297

> <r_psp_Prime_Covalent>
4418.39784638868

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2171.98423613225

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.098151221

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.227669739217

> <r_psp_Prime_Bond_SGB>
49977.8987678537

> <r_psp_Prime_Angle_Covalent>
2224.80311865434

> <r_psp_Prime_Angle_SGB>
-21653.8708222878

> <r_psp_Prime_Torsion_Covalent>
1725.36705799513

> <r_psp_Prime_NB14_LJ>
4236.01193827968

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25581.1656684207

> <r_psp_Prime_NB14_SGB>
-15634.8751442197

> <r_psp_Prime_NBShort_LJ>
-7882.684442436

> <r_psp_Prime_NBShort_Lipo>
-2171.98423613225

> <r_psp_Prime_NBShort_Elec>
-53062.0949022762

> <r_psp_Prime_NBShort_SGB>
18029.3438427521

> <r_psp_Prime_NBLong_LJ>
-414.869478140674

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1020.73011335448

> <r_psp_Prime_NBLong_SGB>
-1167.66146433867

> <r_psp_Prime_Self_SGB>
-34745.916566616

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
484

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKGMzW0NIM10pW2NIXW9uMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.499

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,40295153-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1752

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-7.77914061216085

> <r_i_glide_ligand_efficiency>
-0.324130858840035

> <r_i_glide_ligand_efficiency_sa>
-0.934955182780379

> <r_i_glide_ligand_efficiency_ln>
-1.86190530999286

> <r_i_glide_gscore>
-7.77914061216085

> <r_i_glide_evdw>
-41.7519454956055

> <r_i_glide_ecoul>
-0.501345157623291

> <r_i_glide_energy>
-42.2532906532288

> <r_i_glide_einternal>
1.15395903587341

> <r_i_glide_emodel>
-61.0909351395145

> <i_i_glide_confnum>
30

> <i_i_glide_posenum>
391

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
40295153

> <s_rge_R1_s_m_title>
40295153

> <s_rge_R1_s_m_entry_id>
17458

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.762

> <s_rge_R1_s_m_smiles>
[*]c1c(C)noc1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
621

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
762

> <r_rge_R1_r_sd_MW>
83.0886

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.03

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.3844

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1ccon1

> <i_rge_R1_i_sd_canvasUID>
703

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1ccon1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
0bdce6603f53cca63f69737076bf87bec68a87cee9569b4e19dbf361

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-41.5281125873444

> <r_psp_MMGBSA_dG_Bind_Coulomb>
2.43225509288823

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.63490248851213

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00054613781946955

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.3348759202108

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
22.2040006798197

> <r_psp_MMGBSA_dG_Bind_vdW>
-48.4638487904404

> <r_psp_Lig_Strain_Energy>
3.13256082315763

> <r_psp_Lig_Strain_Coulomb>
-2.21228680439808

> <r_psp_Lig_Strain_Covalent>
2.6351033566238

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0139391846502579

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.874699596331737

> <r_psp_Lig_Strain_vdW>
1.82110548994991

> <r_psp_Ligand_Energy>
20.0195887147169

> <r_psp_Ligand_Coulomb>
-3.71556165087605

> <r_psp_Ligand_Covalent>
25.3564180787584

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.12472787456187

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.733607173535

> <r_psp_Ligand_vdW>
10.2370673349315

> <r_psp_Complex_Energy>
-34116.7595646064

> <r_psp_Complex_Coulomb>
-26460.199120501

> <r_psp_Complex_Covalent>
4418.39784638868

> <r_psp_Complex_Hbond>
-550.098151221

> <r_psp_Complex_Lipo>
-2171.98423613225

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5195.08138685631

> <r_psp_Complex_vdW>
-4061.541982297

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-44.6606734104498

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
4.64454189724711

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.000546137819242176

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.3488151048559

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
21.3293010834896

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.2849542803947

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.73033802447268

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.59550703670902

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.93958294306752

> <r_i_glide_lipo>
-3.98143182748867

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.35065981408165

> <r_i_glide_erotb>
0.715750077833241

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2075

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   323.394

> <r_qp_dipole>
    10.247

> <r_qp_SASA>
   623.529

> <r_qp_FOSA>
   312.520

> <r_qp_FISA>
   106.033

> <r_qp_PISA>
   204.976

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1074.992

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0976808

> <r_qp_ACxDN^.5/SA>
   0.0090723

> <r_qp_glob>
   0.8139136

> <r_qp_QPpolrz>
    37.541

> <r_qp_QPlogPC16>
    10.813

> <r_qp_QPlogPoct>
    18.554

> <r_qp_QPlogPw>
     9.763

> <r_qp_QPlogPo/w>
     3.669

> <r_qp_QPlogS>
    -5.717

> <r_qp_CIQPlogS>
    -4.912

> <r_qp_QPlogHERG>
    -5.521

> <r_qp_QPPCaco>
   978.106

> <r_qp_QPlogBB>
    -0.624

> <r_qp_QPPMDCK>
   483.013

> <r_qp_QPlogKp>
    -2.560

> <r_qp_IP(eV)>
     8.496

> <r_qp_EA(eV)>
     0.666

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.608

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    74.923

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00171149783597399

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,40295153
                    3D
 Structure written by MMmdl.
 45 48  0  0  1  0            999 V2000
   -3.2915   -1.6973    0.1334 C   0  0  0  0  0  0
   -2.2378   -0.7790    0.0667 C   0  0  0  0  0  0
   -0.8718   -1.1800    0.0344 C   0  0  0  0  0  0
   -0.5786   -2.5548    0.0756 C   0  0  0  0  0  0
   -1.6253   -3.4724    0.1450 C   0  0  0  0  0  0
   -2.9512   -3.0494    0.1724 C   0  0  0  0  0  0
   -0.0729    0.0163   -0.0357 C   0  0  0  0  0  0
   -0.9579    1.1028   -0.0339 C   0  0  0  0  0  0
   -2.2404    0.5950    0.0132 N   0  0  0  0  0  0
   -0.6778    2.5174   -0.1769 C   0  0  0  0  0  0
   -1.6400    3.3359    0.2957 N   0  0  0  0  0  0
    0.3703    2.9186   -0.6847 O   0  0  0  0  0  0
   -1.6146    4.7996    0.2571 C   0  0  0  0  0  0
   -1.7393    5.4197   -1.1607 C   0  0  0  0  0  0
   -1.7638    6.9610   -1.1620 C   0  0  0  0  0  0
   -2.8060    7.5288   -0.1853 C   0  0  0  0  0  0
   -2.5873    6.9883    1.2370 C   0  0  0  0  0  0
   -2.5777    5.4473    1.2815 C   0  0  0  0  0  0
   -4.3247   -1.3831    0.1544 H   0  0  0  0  0  0
    0.4435   -2.9026    0.0567 H   0  0  0  0  0  0
   -1.4049   -4.5295    0.1777 H   0  0  0  0  0  0
   -3.7372   -3.7886    0.2251 H   0  0  0  0  0  0
   -3.0513    1.1963   -0.0027 H   0  0  0  0  0  0
   -2.4896    2.9207    0.6480 H   0  0  0  0  0  0
   -0.6208    5.0934    0.6053 H   0  0  0  0  0  0
   -0.9247    5.0781   -1.8007 H   0  0  0  0  0  0
   -2.6665    5.0694   -1.6168 H   0  0  0  0  0  0
   -0.7753    7.3370   -0.8930 H   0  0  0  0  0  0
   -1.9617    7.3270   -2.1702 H   0  0  0  0  0  0
   -2.7569    8.6184   -0.1809 H   0  0  0  0  0  0
   -3.8093    7.2695   -0.5270 H   0  0  0  0  0  0
   -1.6399    7.3662    1.6248 H   0  0  0  0  0  0
   -3.3610    7.3726    1.9029 H   0  0  0  0  0  0
   -3.5928    5.1029    1.0768 H   0  0  0  0  0  0
   -2.3297    5.1187    2.2921 H   0  0  0  0  0  0
    4.9456   -0.6483   -0.7591 C   0  0  0  0  0  0
    3.5594   -0.2067   -0.3539 C   0  0  0  0  0  0
    2.3277   -0.7376   -0.7310 C   0  0  0  0  0  0
    1.3819    0.0352   -0.0927 C   0  0  0  0  0  0
    2.0326    0.9674    0.6484 O   0  0  0  0  0  0
    3.4076    0.8089    0.4680 N   0  0  0  0  0  0
    4.9182   -1.4986   -1.4409 H   0  0  0  0  0  0
    5.5410   -0.9499    0.1030 H   0  0  0  0  0  0
    5.4910    0.1487   -1.2655 H   0  0  0  0  0  0
    2.1503   -1.5743   -1.3899 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 41  2  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 45  1  0  0  0
 39 40  1  0  0  0
 40 41  1  0  0  0
M  END
> <s_m_entry_id>
7633

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34149.3651482778

> <r_psp_Prime_Solv_GB>
-5187.45330148672

> <r_psp_Prime_Coulomb>
-26497.8873625968

> <r_psp_Prime_vdW>
-4061.8150044294

> <r_psp_Prime_Covalent>
4416.37614915341

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2172.12680008255

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.20629484812

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.043622862501

> <r_psp_Prime_Bond_SGB>
49981.0002371317

> <r_psp_Prime_Angle_Covalent>
2222.76061386537

> <r_psp_Prime_Angle_SGB>
-21666.4966534585

> <r_psp_Prime_Torsion_Covalent>
1726.57191242553

> <r_psp_Prime_NB14_LJ>
4236.21229652605

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25536.8655206889

> <r_psp_Prime_NB14_SGB>
-15617.1734448971

> <r_psp_Prime_NBShort_LJ>
-7883.48040033407

> <r_psp_Prime_NBShort_Lipo>
-2172.12680008255

> <r_psp_Prime_NBShort_Elec>
-53051.2952642289

> <r_psp_Prime_NBShort_SGB>
18022.1812927486

> <r_psp_Prime_NBLong_LJ>
-414.54690062138

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.54238094308

> <r_psp_Prime_NBLong_SGB>
-1162.6300138078

> <r_psp_Prime_Self_SGB>
-34744.3347192036

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
557

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKG9uMylbY0hdYzNbQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
29.902613

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,40295153-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1753

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.23333830411644

> <r_i_glide_ligand_efficiency>
-0.343055762671518

> <r_i_glide_ligand_efficiency_sa>
-0.98954405156068

> <r_i_glide_ligand_efficiency_ln>
-1.97061565945185

> <r_i_glide_gscore>
-8.23333830411644

> <r_i_glide_evdw>
-40.7658500671387

> <r_i_glide_ecoul>
-1.69552230834961

> <r_i_glide_energy>
-42.4613723754883

> <r_i_glide_einternal>
2.19061756134033

> <r_i_glide_emodel>
-59.7056505347246

> <i_i_glide_confnum>
8

> <i_i_glide_posenum>
31

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
40295153

> <s_rge_R1_s_m_title>
40295153

> <s_rge_R1_s_m_entry_id>
17459

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.762

> <s_rge_R1_s_m_smiles>
[*]c1cc(C)no1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
621

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
762

> <r_rge_R1_r_sd_MW>
83.0886

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.03

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.3844

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1ccon1

> <i_rge_R1_i_sd_canvasUID>
703

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1ccon1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
4e9d463503a4f3edcd44f06bfff1a745e05b3c2391799e7226b72a9d

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-43.0145881504432

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-7.66533373966377

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.98598895993473

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.108689764939413

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.6278896258505

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
31.8552661132098

> <r_psp_MMGBSA_dG_Bind_vdW>
-48.4539300930373

> <r_psp_Lig_Strain_Energy>
2.97601989850924

> <r_psp_Lig_Strain_Coulomb>
0.283439595023591

> <r_psp_Lig_Strain_Covalent>
1.98618982804796

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.00581118033579053

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.0408731359914327

> <r_psp_Lig_Strain_vdW>
0.671328519782053

> <r_psp_Ligand_Energy>
-11.0995193935239

> <r_psp_Ligand_Coulomb>
-31.3062149141575

> <r_psp_Ligand_Covalent>
23.9836343720624

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-0.974278119214837

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.7567872373396

> <r_psp_Ligand_vdW>
9.95412650512563

> <r_psp_Complex_Energy>
-34149.3651482778

> <r_psp_Complex_Coulomb>
-26497.8873625968

> <r_psp_Complex_Covalent>
4416.37614915341

> <r_psp_Complex_Hbond>
-550.20629484812

> <r_psp_Complex_Lipo>
-2172.12680008255

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.45330148672

> <r_psp_Complex_vdW>
-4061.8150044294

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-45.9906080489018

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-7.94877333472687

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.108689764939186

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.6220784455095

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
31.8143929772205

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.1252586128239

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.79227450626846

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.6884117594027

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.295364755236

> <r_i_glide_lipo>
-4.69109701304297

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.96537051929734

> <r_i_glide_erotb>
0.715750077833241

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1519

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   323.394

> <r_qp_dipole>
     8.396

> <r_qp_SASA>
   634.818

> <r_qp_FOSA>
   331.693

> <r_qp_FISA>
    90.966

> <r_qp_PISA>
   212.158

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1088.285

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0647695

> <r_qp_ACxDN^.5/SA>
   0.0089110

> <r_qp_glob>
   0.8060176

> <r_qp_QPpolrz>
    38.141

> <r_qp_QPlogPC16>
    10.886

> <r_qp_QPlogPoct>
    18.222

> <r_qp_QPlogPw>
     9.737

> <r_qp_QPlogPo/w>
     3.861

> <r_qp_QPlogS>
    -5.915

> <r_qp_CIQPlogS>
    -4.912

> <r_qp_QPlogHERG>
    -5.683

> <r_qp_QPPCaco>
  1359.145

> <r_qp_QPlogBB>
    -0.491

> <r_qp_QPPMDCK>
   689.278

> <r_qp_QPlogKp>
    -2.257

> <r_qp_IP(eV)>
     8.579

> <r_qp_EA(eV)>
     0.845

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.639

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    73.803

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00218057314203792

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,40295153
                    3D
 Structure written by MMmdl.
 45 48  0  0  1  0            999 V2000
   -3.2424    1.6351    0.0327 C   0  0  0  0  0  0
   -2.1854    0.7186   -0.0033 C   0  0  0  0  0  0
   -0.8216    1.1179    0.0515 C   0  0  0  0  0  0
   -0.5317    2.4903    0.1490 C   0  0  0  0  0  0
   -1.5804    3.4074    0.1882 C   0  0  0  0  0  0
   -2.9057    2.9852    0.1305 C   0  0  0  0  0  0
   -0.0097   -0.0715   -0.0154 C   0  0  0  0  0  0
   -0.8959   -1.1580   -0.0785 C   0  0  0  0  0  0
   -2.1808   -0.6520   -0.0892 N   0  0  0  0  0  0
   -0.6011   -2.5797   -0.1452 C   0  0  0  0  0  0
   -1.6738   -3.3942   -0.0604 N   0  0  0  0  0  0
    0.5525   -2.9981   -0.2457 O   0  0  0  0  0  0
   -1.6448   -4.8581   -0.0923 C   0  0  0  0  0  0
   -2.9194   -5.4988    0.5089 C   0  0  0  0  0  0
   -2.9206   -7.0397    0.4639 C   0  0  0  0  0  0
   -2.6062   -7.5826   -0.9394 C   0  0  0  0  0  0
   -1.2779   -7.0190   -1.4693 C   0  0  0  0  0  0
   -1.2502   -5.4779   -1.4596 C   0  0  0  0  0  0
   -4.2750    1.3208   -0.0095 H   0  0  0  0  0  0
    0.4904    2.8360    0.1940 H   0  0  0  0  0  0
   -1.3621    4.4627    0.2643 H   0  0  0  0  0  0
   -3.6938    3.7234    0.1630 H   0  0  0  0  0  0
   -2.9896   -1.2538   -0.1435 H   0  0  0  0  0  0
   -2.5916   -2.9757   -0.0652 H   0  0  0  0  0  0
   -0.8491   -5.1587    0.5947 H   0  0  0  0  0  0
   -3.0559   -5.1694    1.5402 H   0  0  0  0  0  0
   -3.7875   -5.1495   -0.0524 H   0  0  0  0  0  0
   -2.1837   -7.4215    1.1722 H   0  0  0  0  0  0
   -3.8867   -7.4188    0.7997 H   0  0  0  0  0  0
   -2.5641   -8.6720   -0.9147 H   0  0  0  0  0  0
   -3.4150   -7.3223   -1.6241 H   0  0  0  0  0  0
   -0.4565   -7.3975   -0.8586 H   0  0  0  0  0  0
   -1.0957   -7.3862   -2.4801 H   0  0  0  0  0  0
   -1.9474   -5.1236   -2.2208 H   0  0  0  0  0  0
   -0.2578   -5.1403   -1.7609 H   0  0  0  0  0  0
    1.5128   -0.0618    0.0097 C   0  0  0  0  0  0
    2.0395    0.1147    1.4196 C   0  0  0  0  0  0
    2.6480    1.2338    1.9875 C   0  0  0  0  0  0
    2.9356    0.8647    3.2807 C   0  0  0  0  0  0
    2.5284   -0.4124    3.4762 O   0  0  0  0  0  0
    1.9661   -0.8766    2.2857 N   0  0  0  0  0  0
    1.9378   -0.9578   -0.4396 H   0  0  0  0  0  0
    1.8791    0.7444   -0.6270 H   0  0  0  0  0  0
    2.8459    2.1845    1.5156 H   0  0  0  0  0  0
    3.3968    1.3630    4.1207 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 37 41  2  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 44  1  0  0  0
 39 40  1  0  0  0
 39 45  1  0  0  0
 40 41  1  0  0  0
M  END
> <s_m_entry_id>
7620

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34122.724396731

> <r_psp_Prime_Solv_GB>
-5190.5008494165

> <r_psp_Prime_Coulomb>
-26472.8759338309

> <r_psp_Prime_vdW>
-4057.43147240366

> <r_psp_Prime_Covalent>
4419.03989921173

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2174.51372504622

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.189781257913

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.382316207522

> <r_psp_Prime_Bond_SGB>
49980.0071981404

> <r_psp_Prime_Angle_Covalent>
2224.39175582111

> <r_psp_Prime_Angle_SGB>
-21656.0303594663

> <r_psp_Prime_Torsion_Covalent>
1727.2658271831

> <r_psp_Prime_NB14_LJ>
4237.5868051188

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25578.2760749568

> <r_psp_Prime_NB14_SGB>
-15631.8529479986

> <r_psp_Prime_NBShort_LJ>
-7880.53287472287

> <r_psp_Prime_NBShort_Lipo>
-2174.51372504622

> <r_psp_Prime_NBShort_Elec>
-53068.8774811406

> <r_psp_Prime_NBShort_SGB>
18030.1044379995

> <r_psp_Prime_NBLong_LJ>
-414.485402799588

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.72547235279

> <r_psp_Prime_NBLong_SGB>
-1165.97510778596

> <r_psp_Prime_Self_SGB>
-34746.7540703056

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
544

> <i_lp_mmshare_version>
53156

> <s_epik_input>
bjFvW2NIXVtjSF1jMVtDSDJdYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
37.433995

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,40295153-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1751

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.05205676872202

> <r_i_glide_ligand_efficiency>
-0.335502365363417

> <r_i_glide_ligand_efficiency_sa>
-0.967756283539822

> <r_i_glide_ligand_efficiency_ln>
-1.92722666956434

> <r_i_glide_gscore>
-8.05205676872202

> <r_i_glide_evdw>
-42.3973999023438

> <r_i_glide_ecoul>
-1.35642385482788

> <r_i_glide_energy>
-43.7538237571716

> <r_i_glide_einternal>
3.53402161598206

> <r_i_glide_emodel>
-61.908869489861

> <i_i_glide_confnum>
69

> <i_i_glide_posenum>
3

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
40295153

> <s_rge_R1_s_m_title>
40295153

> <s_rge_R1_s_m_entry_id>
17457

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.762

> <s_rge_R1_s_m_smiles>
[*]Cc1ccon1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
621

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
762

> <r_rge_R1_r_sd_MW>
83.0886

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.03

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.3844

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1ccon1

> <i_rge_R1_i_sd_canvasUID>
703

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1ccon1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
d5b0a3e2b7009dd3b292ec8d740c184d8342686a7914958911afe4fd

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-45.1226255461734

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.64028399985182

> <r_psp_MMGBSA_dG_Bind_Covalent>
0.673996957205418

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.092176174732117

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.4718332014336

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
27.2493531699301

> <r_psp_MMGBSA_dG_Bind_vdW>
-44.8416822971985

> <r_psp_Lig_Strain_Energy>
3.99380822667783

> <r_psp_Lig_Strain_Coulomb>
-0.414865268334516

> <r_psp_Lig_Strain_Covalent>
0.674197825317812

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0803563383482155

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.626069454069366

> <r_psp_Lig_Strain_vdW>
3.18876255397333

> <r_psp_Ligand_Energy>
17.6492695489195

> <r_psp_Ligand_Coulomb>
-8.31983588807573

> <r_psp_Ligand_Covalent>
27.9593764331187

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.51725950730188

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.1984222238449

> <r_psp_Ligand_vdW>
10.7254107350234

> <r_psp_Complex_Energy>
-34122.724396731

> <r_psp_Complex_Coulomb>
-26472.8759338309

> <r_psp_Complex_Covalent>
4419.03989921173

> <r_psp_Complex_Hbond>
-550.189781257913

> <r_psp_Complex_Lipo>
-2174.51372504622

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.5008494165

> <r_psp_Complex_vdW>
-4057.43147240366

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.1164337727969

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.22541873155933

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0921761747318897

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.3914768630802

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
26.6232837158623

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.0304448511761

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.88010939775722

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.82016409663584

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.7999148355673

> <r_i_glide_lipo>
-4.49677762643277

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.12663316623943

> <r_i_glide_erotb>
0.894687597291551

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1788

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   323.394

> <r_qp_dipole>
     5.848

> <r_qp_SASA>
   617.505

> <r_qp_FOSA>
   270.061

> <r_qp_FISA>
    90.486

> <r_qp_PISA>
   256.958

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1074.600

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0318232

> <r_qp_ACxDN^.5/SA>
   0.0091608

> <r_qp_glob>
   0.8216538

> <r_qp_QPpolrz>
    36.737

> <r_qp_QPlogPC16>
    11.072

> <r_qp_QPlogPoct>
    17.339

> <r_qp_QPlogPw>
     9.555

> <r_qp_QPlogPo/w>
     3.839

> <r_qp_QPlogS>
    -5.286

> <r_qp_CIQPlogS>
    -4.912

> <r_qp_QPlogHERG>
    -5.643

> <r_qp_QPPCaco>
  1373.479

> <r_qp_QPlogBB>
    -0.571

> <r_qp_QPPMDCK>
   697.139

> <r_qp_QPlogKp>
    -1.898

> <r_qp_IP(eV)>
     8.446

> <r_qp_EA(eV)>
     0.447

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.525

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    75.497

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0211817963616507

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,40295808
                    3D
 Structure written by MMmdl.
 54 57  0  0  1  0            999 V2000
   -3.4737   -1.5763   -0.1354 C   0  0  0  0  0  0
   -2.3378   -0.7592   -0.1376 C   0  0  0  0  0  0
   -1.0150   -1.2842   -0.1118 C   0  0  0  0  0  0
   -0.8527   -2.6811   -0.0821 C   0  0  0  0  0  0
   -1.9811   -3.4986   -0.0773 C   0  0  0  0  0  0
   -3.2620   -2.9546   -0.1038 C   0  0  0  0  0  0
   -0.1015   -0.1679   -0.1256 C   0  0  0  0  0  0
   -0.8892    0.9961   -0.1447 C   0  0  0  0  0  0
   -2.2110    0.6090   -0.1617 N   0  0  0  0  0  0
   -0.5255    2.4016   -0.1561 C   0  0  0  0  0  0
    0.7966    2.6485   -0.0866 N   0  0  0  0  0  0
   -1.3837    3.2842   -0.2264 O   0  0  0  0  0  0
    1.4333    3.9647   -0.0221 C   0  0  0  0  0  0
    1.1769    4.9153   -1.2230 C   0  0  0  0  0  0
    1.9266    6.2572   -1.1107 C   0  0  0  0  0  0
    1.6870    6.9456    0.2432 C   0  0  0  0  0  0
    2.0618    6.0219    1.4141 C   0  0  0  0  0  0
    1.3256    4.6689    1.3544 C   0  0  0  0  0  0
   -4.4732   -1.1673   -0.1565 H   0  0  0  0  0  0
    0.1331   -3.1219   -0.0620 H   0  0  0  0  0  0
   -1.8602   -4.5719   -0.0534 H   0  0  0  0  0  0
   -4.1145   -3.6181   -0.1005 H   0  0  0  0  0  0
   -2.9603    1.2862   -0.1815 H   0  0  0  0  0  0
    1.3704    1.8808    0.2322 H   0  0  0  0  0  0
    2.4913    3.7156   -0.1210 H   0  0  0  0  0  0
    1.4507    4.4242   -2.1578 H   0  0  0  0  0  0
    0.1125    5.1430   -1.2866 H   0  0  0  0  0  0
    2.9958    6.0859   -1.2447 H   0  0  0  0  0  0
    1.6232    6.9196   -1.9224 H   0  0  0  0  0  0
    2.2664    7.8680    0.2983 H   0  0  0  0  0  0
    0.6388    7.2374    0.3262 H   0  0  0  0  0  0
    3.1386    5.8458    1.4031 H   0  0  0  0  0  0
    1.8471    6.5182    2.3612 H   0  0  0  0  0  0
    0.2729    4.8514    1.5761 H   0  0  0  0  0  0
    1.7049    4.0161    2.1422 H   0  0  0  0  0  0
    1.4313    0.5581    2.9573 C   0  0  0  0  0  0
    2.5950    0.0737    2.0708 C   0  0  0  0  0  0
    3.6801   -0.6027    2.9313 C   0  0  0  0  0  0
    2.1085   -0.8560    0.9297 C   0  0  2  0  0  0
    3.1608   -1.2445   -0.1012 C   0  0  0  0  0  0
    2.1112   -0.8886   -1.1371 C   0  0  0  0  0  0
    1.2762   -0.2552   -0.1176 N   0  0  0  0  0  0
    0.9153   -0.2781    3.4305 H   0  0  0  0  0  0
    0.6938    1.1177    2.3834 H   0  0  0  0  0  0
    1.7857    1.2200    3.7482 H   0  0  0  0  0  0
    3.0454    0.9595    1.6187 H   0  0  0  0  0  0
    3.3034   -1.5067    3.4114 H   0  0  0  0  0  0
    4.0355    0.0657    3.7166 H   0  0  0  0  0  0
    4.5478   -0.8835    2.3337 H   0  0  0  0  0  0
    1.6225   -1.7241    1.3799 H   0  0  0  0  0  0
    4.0422   -0.6012   -0.1304 H   0  0  0  0  0  0
    3.4462   -2.2970   -0.0871 H   0  0  0  0  0  0
    2.4442   -0.1858   -1.9018 H   0  0  0  0  0  0
    1.6265   -1.7451   -1.6089 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 46  1  0  0  0
 38 47  1  0  0  0
 38 48  1  0  0  0
 38 49  1  0  0  0
 39 42  1  0  0  0
 39 40  1  0  0  0
 39 50  1  0  0  0
 40 41  1  0  0  0
 40 51  1  0  0  0
 40 52  1  0  0  0
 41 42  1  0  0  0
 41 53  1  0  0  0
 41 54  1  0  0  0
M  END
> <s_m_entry_id>
8046

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34113.5542085988

> <r_psp_Prime_Solv_GB>
-5188.99585840266

> <r_psp_Prime_Coulomb>
-26474.381645604

> <r_psp_Prime_vdW>
-4047.57693195901

> <r_psp_Prime_Covalent>
4423.444242966

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.56346607094

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.228015540675

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.293850067284

> <r_psp_Prime_Bond_SGB>
49966.659161877

> <r_psp_Prime_Angle_Covalent>
2227.01203020318

> <r_psp_Prime_Angle_SGB>
-21651.6741994586

> <r_psp_Prime_Torsion_Covalent>
1728.13836269554

> <r_psp_Prime_NB14_LJ>
4241.53460827162

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25557.6382002658

> <r_psp_Prime_NB14_SGB>
-15622.7046604799

> <r_psp_Prime_NBShort_LJ>
-7874.32999259522

> <r_psp_Prime_NBShort_Lipo>
-2179.56346607094

> <r_psp_Prime_NBShort_Elec>
-53049.6328970268

> <r_psp_Prime_NBShort_SGB>
18021.1710156865

> <r_psp_Prime_NBLong_LJ>
-414.781547635409

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.61305115714

> <r_psp_Prime_NBLong_SGB>
-1164.43115227606

> <r_psp_Prime_Self_SGB>
-34738.0160237516

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
970

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11bQ0hdKFtDSDNdKVtDQEBIXTFbQ0gyXVtDSDJdTjFjKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0266

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0266

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
26.467813

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,40295808-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1270

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.36622855353786

> <r_i_glide_ligand_efficiency>
-0.334649142141514

> <r_i_glide_ligand_efficiency_sa>
-0.978520026649595

> <r_i_glide_ligand_efficiency_ln>
-1.98304688282671

> <r_i_glide_gscore>
-8.36622855353786

> <r_i_glide_evdw>
-38.6824150085449

> <r_i_glide_ecoul>
-0.913763165473938

> <r_i_glide_energy>
-39.5961781740189

> <r_i_glide_einternal>
18.1205310821533

> <r_i_glide_emodel>
-47.2781879826654

> <i_i_glide_confnum>
134

> <i_i_glide_posenum>
85

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
40295808

> <s_rge_R1_s_m_title>
40295808

> <s_rge_R1_s_m_entry_id>
17023

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.540

> <s_rge_R1_s_m_smiles>
[*]N1CC[C@@H]1C(C)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
424

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
540

> <r_rge_R1_r_sd_MW>
99.1741

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
12.03

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.8857

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(C)[C@H]1CCN1

> <i_rge_R1_i_sd_canvasUID>
484

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(C)[C@H]1CCN1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
73eaaf133da5441fa5e86460f76a87d085291d0d62e12828f9436670

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-30.3469921583455

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.56204967336453

> <r_psp_MMGBSA_dG_Bind_Covalent>
11.2857357544817

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.130410457494236

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.8070671472456

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
25.0691923344466

> <r_psp_MMGBSA_dG_Bind_vdW>
-34.2023929690777

> <r_psp_Lig_Strain_Energy>
20.4768141020109

> <r_psp_Lig_Strain_Coulomb>
-0.33493150210009

> <r_psp_Lig_Strain_Covalent>
11.2859366225935

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0295529294787427

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.241421860717153

> <r_psp_Lig_Strain_vdW>
9.79678377171335

> <r_psp_Ligand_Energy>
12.0438242933411

> <r_psp_Ligand_Coulomb>
-9.9037819875902

> <r_psp_Ligand_Covalent>
21.7519813901084

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.23176658621824

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-7.51327037451379

> <r_psp_Ligand_vdW>
9.94066185155498

> <r_psp_Complex_Energy>
-34113.5542085988

> <r_psp_Complex_Coulomb>
-26474.381645604

> <r_psp_Complex_Covalent>
4423.444242966

> <r_psp_Complex_Hbond>
-550.228015540675

> <r_psp_Complex_Lipo>
-2179.56346607094

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.99585840266

> <r_psp_Complex_vdW>
-4047.57693195901

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.8238062603123

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.22711817130403

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.130410457494008

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.777514217762

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
25.3106141951657

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-43.9991767407955

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.21387968633382

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.82081952950073

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-7.19314656749671

> <r_i_glide_lipo>
-4.94071827086406

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.01120398237382

> <r_i_glide_erotb>
0.656878924948355

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1288

> <s_rge_R1_s_st_Chirality_1>
4_R_7_2_5_15

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   339.480

> <r_qp_dipole>
     3.642

> <r_qp_SASA>
   629.671

> <r_qp_FOSA>
   420.952

> <r_qp_FISA>
    51.033

> <r_qp_PISA>
   157.686

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1161.631

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0114176

> <r_qp_ACxDN^.5/SA>
   0.0056149

> <r_qp_glob>
   0.8487182

> <r_qp_QPpolrz>
    39.914

> <r_qp_QPlogPC16>
    10.947

> <r_qp_QPlogPoct>
    17.166

> <r_qp_QPlogPw>
     7.384

> <r_qp_QPlogPo/w>
     5.137

> <r_qp_QPlogS>
    -6.110

> <r_qp_CIQPlogS>
    -5.282

> <r_qp_QPlogHERG>
    -4.732

> <r_qp_QPPCaco>
  3250.548

> <r_qp_QPlogBB>
    -0.090

> <r_qp_QPPMDCK>
  1768.946

> <r_qp_QPlogKp>
    -1.617

> <r_qp_IP(eV)>
     8.414

> <r_qp_EA(eV)>
     0.500

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     1.068

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    48.261

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00637032160405869

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,40295808
                    3D
 Structure written by MMmdl.
 54 57  0  0  1  0            999 V2000
   -3.4733   -1.4523    0.1230 C   0  0  0  0  0  0
   -2.3145   -0.6687    0.0935 C   0  0  0  0  0  0
   -1.0070   -1.2313    0.1215 C   0  0  0  0  0  0
   -0.8845   -2.6313    0.1810 C   0  0  0  0  0  0
   -2.0363   -3.4152    0.2137 C   0  0  0  0  0  0
   -3.3011   -2.8349    0.1852 C   0  0  0  0  0  0
   -0.0621   -0.1427    0.0755 C   0  0  0  0  0  0
   -0.8165    1.0426    0.0327 C   0  0  0  0  0  0
   -2.1488    0.6943    0.0328 N   0  0  0  0  0  0
   -0.4082    2.4322   -0.0605 C   0  0  0  0  0  0
    0.9167    2.6415    0.0474 N   0  0  0  0  0  0
   -1.2303    3.3364   -0.2249 O   0  0  0  0  0  0
    1.6087    3.9237   -0.0697 C   0  0  0  0  0  0
    3.0297    3.8883    0.5428 C   0  0  0  0  0  0
    3.8015    5.2144    0.3985 C   0  0  0  0  0  0
    3.8114    5.7260   -1.0508 C   0  0  0  0  0  0
    2.3832    5.8618   -1.6027 C   0  0  0  0  0  0
    1.5844    4.5485   -1.4904 C   0  0  0  0  0  0
   -4.4605   -1.0149    0.1000 H   0  0  0  0  0  0
    0.0883   -3.0997    0.2024 H   0  0  0  0  0  0
   -1.9464   -4.4907    0.2618 H   0  0  0  0  0  0
   -4.1721   -3.4735    0.2109 H   0  0  0  0  0  0
   -2.8779    1.3921   -0.0087 H   0  0  0  0  0  0
    1.5120    1.8283    0.1159 H   0  0  0  0  0  0
    1.0604    4.6265    0.5631 H   0  0  0  0  0  0
    2.9794    3.6129    1.5973 H   0  0  0  0  0  0
    3.6092    3.1114    0.0406 H   0  0  0  0  0  0
    3.3484    5.9675    1.0451 H   0  0  0  0  0  0
    4.8248    5.0873    0.7543 H   0  0  0  0  0  0
    4.3226    6.6882   -1.1014 H   0  0  0  0  0  0
    4.3843    5.0413   -1.6782 H   0  0  0  0  0  0
    1.8596    6.6491   -1.0581 H   0  0  0  0  0  0
    2.4175    6.1864   -2.6434 H   0  0  0  0  0  0
    2.0134    3.8340   -2.1950 H   0  0  0  0  0  0
    0.5576    4.7297   -1.8107 H   0  0  0  0  0  0
    3.7191   -0.7392   -2.9554 C   0  0  0  0  0  0
    2.6523   -0.0147   -2.1123 C   0  0  0  0  0  0
    1.5094    0.4886   -3.0149 C   0  0  0  0  0  0
    2.1337   -0.9093   -0.9566 C   0  0  1  0  0  0
    3.1708   -1.3055    0.0869 C   0  0  0  0  0  0
    2.1315   -0.8924    1.1116 C   0  0  0  0  0  0
    1.3130   -0.2666    0.0742 N   0  0  0  0  0  0
    3.3153   -1.6395   -3.4202 H   0  0  0  0  0  0
    4.5758   -1.0355   -2.3495 H   0  0  0  0  0  0
    4.0973   -0.0970   -3.7519 H   0  0  0  0  0  0
    3.1269    0.8655   -1.6742 H   0  0  0  0  0  0
    0.9694   -0.3401   -3.4745 H   0  0  0  0  0  0
    1.8897    1.1226   -3.8166 H   0  0  0  0  0  0
    0.7874    1.0831   -2.4573 H   0  0  0  0  0  0
    1.6259   -1.7725   -1.3920 H   0  0  0  0  0  0
    3.4223   -2.3665    0.0982 H   0  0  0  0  0  0
    4.0722   -0.6900    0.1035 H   0  0  0  0  0  0
    1.6251   -1.7215    1.6086 H   0  0  0  0  0  0
    2.4836   -0.1767    1.8554 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 46  1  0  0  0
 38 47  1  0  0  0
 38 48  1  0  0  0
 38 49  1  0  0  0
 39 42  1  0  0  0
 39 40  1  0  0  0
 39 50  1  0  0  0
 40 41  1  0  0  0
 40 51  1  0  0  0
 40 52  1  0  0  0
 41 42  1  0  0  0
 41 53  1  0  0  0
 41 54  1  0  0  0
M  END
> <s_m_entry_id>
8028

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34116.2941074362

> <r_psp_Prime_Solv_GB>
-5190.11324537967

> <r_psp_Prime_Coulomb>
-26470.3608488704

> <r_psp_Prime_vdW>
-4047.21494646777

> <r_psp_Prime_Covalent>
4417.47996316833

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.62715435065

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.205341548442

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.006762843372

> <r_psp_Prime_Bond_SGB>
49966.941796154

> <r_psp_Prime_Angle_Covalent>
2225.84677559907

> <r_psp_Prime_Angle_SGB>
-21651.3381228361

> <r_psp_Prime_Torsion_Covalent>
1723.62642472589

> <r_psp_Prime_NB14_LJ>
4239.88105756259

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25563.1499613134

> <r_psp_Prime_NB14_SGB>
-15623.7979542788

> <r_psp_Prime_NBShort_LJ>
-7872.16643017672

> <r_psp_Prime_NBShort_Lipo>
-2179.62715435065

> <r_psp_Prime_NBShort_Elec>
-53051.6788583896

> <r_psp_Prime_NBShort_SGB>
18022.0758321031

> <r_psp_Prime_NBLong_LJ>
-414.929573853635

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.16804820581

> <r_psp_Prime_NBLong_SGB>
-1165.80939469602

> <r_psp_Prime_Self_SGB>
-34738.1854018258

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
952

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11bQ0hdKFtDSDNdKVtDQEhdMVtDSDJdW0NIMl1OMWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0266

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0266

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
26.467167

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,40295808-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1269

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.33094415829504

> <r_i_glide_ligand_efficiency>
-0.333237766331802

> <r_i_glide_ligand_efficiency_sa>
-0.974393138751139

> <r_i_glide_ligand_efficiency_ln>
-1.97468342376616

> <r_i_glide_gscore>
-8.33094415829504

> <r_i_glide_evdw>
-37.6088752746582

> <r_i_glide_ecoul>
-0.604616463184357

> <r_i_glide_energy>
-38.2134917378426

> <r_i_glide_einternal>
13.066086769104

> <r_i_glide_emodel>
-49.2336679266465

> <i_i_glide_confnum>
18

> <i_i_glide_posenum>
143

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
40295808

> <s_rge_R1_s_m_title>
40295808

> <s_rge_R1_s_m_entry_id>
17023

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.540

> <s_rge_R1_s_m_smiles>
[*]N1CC[C@@H]1C(C)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
424

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
540

> <r_rge_R1_r_sd_MW>
99.1741

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
12.03

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.8857

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(C)[C@H]1CCN1

> <i_rge_R1_i_sd_canvasUID>
484

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(C)[C@H]1CCN1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
4cbd3c8426e3808f995b1b8269c8f59e0f1a79d4cbee708791b51302

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-39.0163893903373

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.04505598661126

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.99474453731546

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.107736465261269

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.8482793211251

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
24.5394475462381

> <r_psp_MMGBSA_dG_Bind_vdW>
-35.5495097007984

> <r_psp_Lig_Strain_Energy>
6.58358205145048

> <r_psp_Lig_Strain_Coulomb>
0.524272395920804

> <r_psp_Lig_Strain_Covalent>
1.99494540542661

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0344335502354443

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.107778432326569

> <r_psp_Lig_Strain_vdW>
3.99101936801193

> <r_psp_Ligand_Energy>
17.9733226879528

> <r_psp_Ligand_Coulomb>
-8.39997894081255

> <r_psp_Ligand_Covalent>
25.0786928096066

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.25424269204174

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-8.10091256332295

> <r_psp_Ligand_vdW>
11.6497640745234

> <r_psp_Complex_Energy>
-34116.2941074362

> <r_psp_Complex_Coulomb>
-26470.3608488704

> <r_psp_Complex_Covalent>
4417.47996316833

> <r_psp_Complex_Hbond>
-550.205341548442

> <r_psp_Complex_Lipo>
-2179.62715435065

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.11324537967

> <r_psp_Complex_vdW>
-4047.21494646777

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-45.5999714417339

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.56932838257126

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.107736465261041

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.8138457708847

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
24.4316691139138

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-39.540529068815

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.56065557561349

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.34098336342024

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.24805351234915

> <r_i_glide_lipo>
-4.82640298616804

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.19028386386479

> <r_i_glide_erotb>
0.656878924948355

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1346

> <s_rge_R1_s_st_Chirality_1>
4_R_7_2_5_15

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   339.480

> <r_qp_dipole>
     3.938

> <r_qp_SASA>
   618.446

> <r_qp_FOSA>
   403.877

> <r_qp_FISA>
    57.656

> <r_qp_PISA>
   156.913

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1150.708

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0134736

> <r_qp_ACxDN^.5/SA>
   0.0057168

> <r_qp_glob>
   0.8586970

> <r_qp_QPpolrz>
    39.470

> <r_qp_QPlogPC16>
    10.903

> <r_qp_QPlogPoct>
    17.102

> <r_qp_QPlogPw>
     7.397

> <r_qp_QPlogPo/w>
     5.023

> <r_qp_QPlogS>
    -5.908

> <r_qp_CIQPlogS>
    -5.282

> <r_qp_QPlogHERG>
    -4.567

> <r_qp_QPPCaco>
  2812.857

> <r_qp_QPlogBB>
    -0.139

> <r_qp_QPPMDCK>
  1512.953

> <r_qp_QPlogKp>
    -1.741

> <r_qp_IP(eV)>
     8.416

> <r_qp_EA(eV)>
     0.495

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     1.041

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    49.738

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00761896803438837

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,40295810
                    3D
 Structure written by MMmdl.
 54 57  0  0  1  0            999 V2000
   -3.3898   -1.4708    0.2662 C   0  0  0  0  0  0
   -2.2246   -0.6989    0.2028 C   0  0  0  0  0  0
   -0.9254   -1.2751    0.1188 C   0  0  0  0  0  0
   -0.8188   -2.6777    0.0997 C   0  0  0  0  0  0
   -1.9771   -3.4504    0.1599 C   0  0  0  0  0  0
   -3.2332   -2.8565    0.2414 C   0  0  0  0  0  0
    0.0301   -0.1946    0.0821 C   0  0  0  0  0  0
   -0.7121    0.9975    0.1076 C   0  0  0  0  0  0
   -2.0439    0.6633    0.2127 N   0  0  0  0  0  0
   -0.2871    2.3822    0.1505 C   0  0  0  0  0  0
    0.9780    2.5995   -0.2544 N   0  0  0  0  0  0
   -1.0538    3.2796    0.5079 O   0  0  0  0  0  0
    1.6604    3.8930   -0.2936 C   0  0  0  0  0  0
    1.9746    4.5061    1.0974 C   0  0  0  0  0  0
    2.7467    5.8380    1.0266 C   0  0  0  0  0  0
    3.9974    5.7406    0.1383 C   0  0  0  0  0  0
    3.6412    5.2400   -1.2706 C   0  0  0  0  0  0
    2.8856    3.8970   -1.2392 C   0  0  0  0  0  0
   -4.3705   -1.0228    0.3327 H   0  0  0  0  0  0
    0.1470   -3.1573    0.0407 H   0  0  0  0  0  0
   -1.8992   -4.5278    0.1451 H   0  0  0  0  0  0
   -4.1098   -3.4860    0.2884 H   0  0  0  0  0  0
   -2.7632    1.3693    0.2783 H   0  0  0  0  0  0
    1.5515    1.7924   -0.4547 H   0  0  0  0  0  0
    0.9620    4.5915   -0.7621 H   0  0  0  0  0  0
    1.0553    4.6591    1.6642 H   0  0  0  0  0  0
    2.5799    3.7971    1.6650 H   0  0  0  0  0  0
    2.0874    6.6159    0.6381 H   0  0  0  0  0  0
    3.0290    6.1557    2.0312 H   0  0  0  0  0  0
    4.4853    6.7140    0.0749 H   0  0  0  0  0  0
    4.7214    5.0648    0.5964 H   0  0  0  0  0  0
    3.0271    5.9876   -1.7751 H   0  0  0  0  0  0
    4.5478    5.1401   -1.8688 H   0  0  0  0  0  0
    3.5870    3.1280   -0.9107 H   0  0  0  0  0  0
    2.5788    3.6344   -2.2522 H   0  0  0  0  0  0
    2.0406    1.0970   -4.3466 C   0  0  0  0  0  0
    1.5303    0.3020   -3.1376 C   0  0  0  0  0  0
    2.6622   -0.1498   -2.1967 C   0  0  0  0  0  0
    2.1715   -1.0093   -1.0144 C   0  0  1  0  0  0
    3.2435   -1.4058   -0.0116 C   0  0  0  0  0  0
    2.2515   -0.9567    1.0468 C   0  0  0  0  0  0
    1.4029   -0.3314    0.0326 N   0  0  0  0  0  0
    1.2121    1.4185   -4.9782 H   0  0  0  0  0  0
    2.7110    0.4951   -4.9611 H   0  0  0  0  0  0
    2.5842    1.9890   -4.0349 H   0  0  0  0  0  0
    0.8138    0.9133   -2.5888 H   0  0  0  0  0  0
    0.9776   -0.5693   -3.4915 H   0  0  0  0  0  0
    3.3890   -0.7279   -2.7689 H   0  0  0  0  0  0
    3.1961    0.7255   -1.8228 H   0  0  0  0  0  0
    1.6326   -1.8691   -1.4174 H   0  0  0  0  0  0
    3.4770   -2.4707    0.0086 H   0  0  0  0  0  0
    4.1551   -0.8064   -0.0454 H   0  0  0  0  0  0
    1.7490   -1.7684    1.5758 H   0  0  0  0  0  0
    2.6453   -0.2367    1.7649 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 46  1  0  0  0
 37 47  1  0  0  0
 38 39  1  0  0  0
 38 48  1  0  0  0
 38 49  1  0  0  0
 39 42  1  0  0  0
 39 40  1  0  0  0
 39 50  1  0  0  0
 40 41  1  0  0  0
 40 51  1  0  0  0
 40 52  1  0  0  0
 41 42  1  0  0  0
 41 53  1  0  0  0
 41 54  1  0  0  0
M  END
> <s_m_entry_id>
8025

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34121.8708562797

> <r_psp_Prime_Solv_GB>
-5193.02767145936

> <r_psp_Prime_Coulomb>
-26465.3542936196

> <r_psp_Prime_vdW>
-4058.74194107416

> <r_psp_Prime_Covalent>
4421.78420776541

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2180.18055913443

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.098064770076

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.340675396216

> <r_psp_Prime_Bond_SGB>
49965.0397304786

> <r_psp_Prime_Angle_Covalent>
2225.33306723762

> <r_psp_Prime_Angle_SGB>
-21653.4737035212

> <r_psp_Prime_Torsion_Covalent>
1728.11046513158

> <r_psp_Prime_NB14_LJ>
4239.18853162029

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25553.6888697841

> <r_psp_Prime_NB14_SGB>
-15616.816102524

> <r_psp_Prime_NBShort_LJ>
-7882.65659685395

> <r_psp_Prime_NBShort_Lipo>
-2180.18055913443

> <r_psp_Prime_NBShort_Elec>
-53038.1623350022

> <r_psp_Prime_NBShort_SGB>
18014.3650474099

> <r_psp_Prime_NBLong_LJ>
-415.273875840504

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.11917159857

> <r_psp_Prime_NBLong_SGB>
-1165.68273218713

> <r_psp_Prime_Self_SGB>
-34736.4599111155

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
949

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11bQ0gyXVtDSDJdW0NASF0xW0NIMl1bQ0gyXU4xYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0300

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0300

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
26.440363

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,40295810-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1273

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.88039409064741

> <r_i_glide_ligand_efficiency>
-0.355215763625896

> <r_i_glide_ligand_efficiency_sa>
-1.03865719262051

> <r_i_glide_ligand_efficiency_ln>
-2.10491952341945

> <r_i_glide_gscore>
-8.88039409064741

> <r_i_glide_evdw>
-41.4776229858398

> <r_i_glide_ecoul>
0.798411548137665

> <r_i_glide_energy>
-40.6792114377022

> <r_i_glide_einternal>
6.05880880355835

> <r_i_glide_emodel>
-58.048792877292

> <i_i_glide_confnum>
287

> <i_i_glide_posenum>
1

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
40295810

> <s_rge_R1_s_m_title>
40295810

> <s_rge_R1_s_m_entry_id>
17025

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.541

> <s_rge_R1_s_m_smiles>
[*]N1CC[C@@H]1CCC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
425

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
541

> <r_rge_R1_r_sd_MW>
99.1741

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
12.03

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.0226

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CCC[C@H]1CCN1

> <i_rge_R1_i_sd_canvasUID>
485

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CCC[C@H]1CCN1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
3aba6273fa2bbf9f4e8b55a2bcb0b7459fb102edf6b766e75fe47b9a

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-41.8787408650824

> <r_psp_MMGBSA_dG_Bind_Coulomb>
5.19483549895813

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.71243991176107

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.000459686895055711

> <r_psp_MMGBSA_dG_Bind_Lipo>
-27.4721141601622

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
20.1554109542794

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.4688533829262

> <r_psp_Lig_Strain_Energy>
9.13382047074874

> <r_psp_Lig_Strain_Coulomb>
-1.00078547045239

> <r_psp_Lig_Strain_Covalent>
5.7126407798734

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.400606156899137

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.0357806538581542

> <r_psp_Lig_Strain_vdW>
4.78679066436875

> <r_psp_Ligand_Energy>
15.2589253191449

> <r_psp_Ligand_Coulomb>
-11.6333151755128

> <r_psp_Ligand_Covalent>
25.6652420322409

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.18381263679155

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-6.63130205104574

> <r_psp_Ligand_vdW>
10.0421131502541

> <r_psp_Complex_Energy>
-34121.8708562797

> <r_psp_Complex_Coulomb>
-26465.3542936196

> <r_psp_Complex_Covalent>
4421.78420776541

> <r_psp_Complex_Hbond>
-550.098064770076

> <r_psp_Complex_Lipo>
-2180.18055913443

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5193.02767145936

> <r_psp_Complex_vdW>
-4058.74194107416

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-51.0125613357814

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
6.19562096937079

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.000459686894828337

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-27.0715080032583

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
20.1196303004226

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.2556440472995

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.67514963460329

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.51272445190494

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.92651658961559

> <r_i_glide_lipo>
-5.42225210099092

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.32512122877059

> <r_i_glide_erotb>
0.821098656185444

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
456

> <s_rge_R1_s_st_Chirality_1>
4_S_7_5_3_15

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   339.480

> <r_qp_dipole>
     3.947

> <r_qp_SASA>
   626.119

> <r_qp_FOSA>
   410.430

> <r_qp_FISA>
    58.652

> <r_qp_PISA>
   157.038

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1151.339

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0135301

> <r_qp_ACxDN^.5/SA>
   0.0056467

> <r_qp_glob>
   0.8484833

> <r_qp_QPpolrz>
    38.854

> <r_qp_QPlogPC16>
    10.901

> <r_qp_QPlogPoct>
    16.822

> <r_qp_QPlogPw>
     7.203

> <r_qp_QPlogPo/w>
     5.018

> <r_qp_QPlogS>
    -5.883

> <r_qp_CIQPlogS>
    -5.282

> <r_qp_QPlogHERG>
    -4.733

> <r_qp_QPPCaco>
  2752.358

> <r_qp_QPlogBB>
    -0.221

> <r_qp_QPPMDCK>
  1477.811

> <r_qp_QPlogKp>
    -1.663

> <r_qp_IP(eV)>
     8.416

> <r_qp_EA(eV)>
     0.484

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.997

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    50.305

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00964691017354386

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,40295810
                    3D
 Structure written by MMmdl.
 54 57  0  0  1  0            999 V2000
   -3.4444   -1.6648   -0.2530 C   0  0  0  0  0  0
   -2.3174   -0.8357   -0.2338 C   0  0  0  0  0  0
   -0.9900   -1.3467   -0.1613 C   0  0  0  0  0  0
   -0.8144   -2.7410   -0.1041 C   0  0  0  0  0  0
   -1.9344   -3.5700   -0.1206 C   0  0  0  0  0  0
   -3.2194   -3.0400   -0.1939 C   0  0  0  0  0  0
   -0.0890   -0.2207   -0.1675 C   0  0  0  0  0  0
   -0.8839    0.9299   -0.2118 C   0  0  0  0  0  0
   -2.2036    0.5337   -0.2773 N   0  0  0  0  0  0
   -0.4671    2.3152   -0.2776 C   0  0  0  0  0  0
   -1.3898    3.2045    0.1426 N   0  0  0  0  0  0
    0.6500    2.6274   -0.6915 O   0  0  0  0  0  0
   -1.2022    4.6556    0.2183 C   0  0  0  0  0  0
   -0.3148    5.1348    1.3966 C   0  0  0  0  0  0
   -0.1857    6.6681    1.4889 C   0  0  0  0  0  0
    0.2164    7.3033    0.1477 C   0  0  0  0  0  0
   -0.7617    6.9105   -0.9719 C   0  0  0  0  0  0
   -0.8957    5.3822   -1.1202 C   0  0  0  0  0  0
   -4.4472   -1.2674   -0.3090 H   0  0  0  0  0  0
    0.1747   -3.1709   -0.0470 H   0  0  0  0  0  0
   -1.8038   -4.6414   -0.0755 H   0  0  0  0  0  0
   -4.0646   -3.7126   -0.2050 H   0  0  0  0  0  0
   -2.9576    1.2020   -0.3452 H   0  0  0  0  0  0
   -2.1204    2.8383    0.7348 H   0  0  0  0  0  0
   -2.2038    5.0087    0.4702 H   0  0  0  0  0  0
   -0.7000    4.7481    2.3412 H   0  0  0  0  0  0
    0.6884    4.7230    1.2738 H   0  0  0  0  0  0
   -1.1370    7.0904    1.8167 H   0  0  0  0  0  0
    0.5419    6.9317    2.2574 H   0  0  0  0  0  0
    0.2509    8.3889    0.2468 H   0  0  0  0  0  0
    1.2265    6.9881   -0.1197 H   0  0  0  0  0  0
   -1.7423    7.3408   -0.7622 H   0  0  0  0  0  0
   -0.4364    7.3460   -1.9176 H   0  0  0  0  0  0
    0.0465    5.0141   -1.5272 H   0  0  0  0  0  0
   -1.6670    5.1554   -1.8576 H   0  0  0  0  0  0
    3.3484    2.5292    2.7901 C   0  0  0  0  0  0
    3.2148    1.4852    1.6734 C   0  0  0  0  0  0
    2.4535    0.2193    2.1235 C   0  0  0  0  0  0
    2.0811   -0.7890    1.0102 C   0  0  2  0  0  0
    3.1831   -1.2453    0.0635 C   0  0  0  0  0  0
    2.1815   -0.9612   -1.0441 C   0  0  0  0  0  0
    1.2884   -0.2773   -0.1084 N   0  0  0  0  0  0
    3.8979    3.4037    2.4409 H   0  0  0  0  0  0
    3.8818    2.1238    3.6502 H   0  0  0  0  0  0
    2.3701    2.8700    3.1310 H   0  0  0  0  0  0
    2.7074    1.9452    0.8263 H   0  0  0  0  0  0
    4.2117    1.2185    1.3232 H   0  0  0  0  0  0
    3.0427   -0.2965    2.8827 H   0  0  0  0  0  0
    1.5306    0.5221    2.6207 H   0  0  0  0  0  0
    1.5790   -1.6306    1.4919 H   0  0  0  0  0  0
    4.0716   -0.6153    0.0239 H   0  0  0  0  0  0
    3.4591   -2.2956    0.1629 H   0  0  0  0  0  0
    2.5467   -0.2993   -1.8302 H   0  0  0  0  0  0
    1.7286   -1.8481   -1.4899 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 46  1  0  0  0
 37 47  1  0  0  0
 38 39  1  0  0  0
 38 48  1  0  0  0
 38 49  1  0  0  0
 39 42  1  0  0  0
 39 40  1  0  0  0
 39 50  1  0  0  0
 40 41  1  0  0  0
 40 51  1  0  0  0
 40 52  1  0  0  0
 41 42  1  0  0  0
 41 53  1  0  0  0
 41 54  1  0  0  0
M  END
> <s_m_entry_id>
8054

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34127.0405939148

> <r_psp_Prime_Solv_GB>
-5191.14281810703

> <r_psp_Prime_Coulomb>
-26473.6958039456

> <r_psp_Prime_vdW>
-4057.7447991352

> <r_psp_Prime_Covalent>
4422.05190666878

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2180.02431277265

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.2322326355

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.246081789768

> <r_psp_Prime_Bond_SGB>
49964.8194086052

> <r_psp_Prime_Angle_Covalent>
2225.71656628012

> <r_psp_Prime_Angle_SGB>
-21651.170148913

> <r_psp_Prime_Torsion_Covalent>
1728.0892585989

> <r_psp_Prime_NB14_LJ>
4239.79494191333

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25553.4983736106

> <r_psp_Prime_NB14_SGB>
-15619.4409595023

> <r_psp_Prime_NBShort_LJ>
-7882.85928966269

> <r_psp_Prime_NBShort_Lipo>
-2180.02431277265

> <r_psp_Prime_NBShort_Elec>
-53044.3273361816

> <r_psp_Prime_NBShort_SGB>
18017.3749778204

> <r_psp_Prime_NBLong_LJ>
-414.680451385843

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.13315862534

> <r_psp_Prime_NBLong_SGB>
-1165.77377388563

> <r_psp_Prime_Self_SGB>
-34736.9523222317

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
978

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11bQ0gyXVtDSDJdW0NAQEhdMVtDSDJdW0NIMl1OMWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0300

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0300

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
30.611631

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,40295810-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1274

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.33811340382293

> <r_i_glide_ligand_efficiency>
-0.333524536152917

> <r_i_glide_ligand_efficiency_sa>
-0.975231658793965

> <r_i_glide_ligand_efficiency_ln>
-1.97638274980123

> <r_i_glide_gscore>
-8.33811340382293

> <r_i_glide_evdw>
-38.3316841125488

> <r_i_glide_ecoul>
-1.1197851896286

> <r_i_glide_energy>
-39.4514693021774

> <r_i_glide_einternal>
4.45563983917236

> <r_i_glide_emodel>
-55.8794265239097

> <i_i_glide_confnum>
206

> <i_i_glide_posenum>
354

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
40295810

> <s_rge_R1_s_m_title>
40295810

> <s_rge_R1_s_m_entry_id>
17025

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.541

> <s_rge_R1_s_m_smiles>
[*]N1CC[C@@H]1CCC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
425

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
541

> <r_rge_R1_r_sd_MW>
99.1741

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
12.03

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.0226

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CCC[C@H]1CCN1

> <i_rge_R1_i_sd_canvasUID>
485

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CCC[C@H]1CCN1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
178ea579c1359bba317dc6f4acf5350c1e74c8d4a8694a7954b1f7ab

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-43.6609782802916

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.47319318787777

> <r_psp_MMGBSA_dG_Bind_Covalent>
8.65688669041538

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.134627552319216

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.5320869697116

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
23.6168652750821

> <r_psp_MMGBSA_dG_Bind_vdW>
-42.7948225357836

> <r_psp_Lig_Strain_Energy>
16.6257306748385

> <r_psp_Lig_Strain_Coulomb>
-0.04659928905604

> <r_psp_Lig_Strain_Covalent>
8.65708755852728

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.425475321044452

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.0189850818654094

> <r_psp_Lig_Strain_vdW>
7.60875216618822

> <r_psp_Ligand_Energy>
11.8714250992961

> <r_psp_Ligand_Coulomb>
-8.30679681475608

> <r_psp_Ligand_Covalent>
22.9884941569599

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.96759346545772

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-8.20790301952171

> <r_psp_Ligand_vdW>
8.36522424207175

> <r_psp_Complex_Energy>
-34127.0405939148

> <r_psp_Complex_Coulomb>
-26473.6958039456

> <r_psp_Complex_Covalent>
4422.05190666878

> <r_psp_Complex_Hbond>
-550.2322326355

> <r_psp_Complex_Lipo>
-2180.02431277265

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5191.14281810703

> <r_psp_Complex_vdW>
-4057.7447991352

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-60.2867089550855

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.42659389886103

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.134627552318989

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.9575622907514

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
23.635850356949

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.4035747019766

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.74643913121166

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.6196586968175

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.3489602663656

> <r_i_glide_lipo>
-4.98524630532107

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.06126629293726

> <r_i_glide_erotb>
0.821098656185444

> <r_i_glide_esite>
-0.0281474776783117

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1331

> <s_rge_R1_s_st_Chirality_1>
4_S_7_5_3_15

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   339.480

> <r_qp_dipole>
     5.195

> <r_qp_SASA>
   631.752

> <r_qp_FOSA>
   426.832

> <r_qp_FISA>
    43.046

> <r_qp_PISA>
   161.874

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1170.408

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0230604

> <r_qp_ACxDN^.5/SA>
   0.0055964

> <r_qp_glob>
   0.8501777

> <r_qp_QPpolrz>
    39.663

> <r_qp_QPlogPC16>
    11.002

> <r_qp_QPlogPoct>
    17.180

> <r_qp_QPlogPw>
     7.143

> <r_qp_QPlogPo/w>
     5.253

> <r_qp_QPlogS>
    -5.985

> <r_qp_CIQPlogS>
    -5.282

> <r_qp_QPlogHERG>
    -4.728

> <r_qp_QPPCaco>
  3869.840

> <r_qp_QPlogBB>
    -0.075

> <r_qp_QPPMDCK>
  2135.879

> <r_qp_QPlogKp>
    -1.359

> <r_qp_IP(eV)>
     8.357

> <r_qp_EA(eV)>
     0.429

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     1.050

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    48.443

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0153930482966669

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,40331672
                    3D
 Structure written by MMmdl.
 50 53  0  0  1  0            999 V2000
   -3.3107    1.8331    0.3412 C   0  0  0  0  0  0
   -2.2374    0.9380    0.2707 C   0  0  0  0  0  0
   -0.8800    1.3670    0.2990 C   0  0  0  0  0  0
   -0.6146    2.7433    0.4082 C   0  0  0  0  0  0
   -1.6811    3.6375    0.4800 C   0  0  0  0  0  0
   -2.9985    3.1887    0.4462 C   0  0  0  0  0  0
   -0.0561    0.1906    0.2020 C   0  0  0  0  0  0
   -0.9149   -0.9124    0.1335 C   0  0  0  0  0  0
   -2.2091   -0.4333    0.1616 N   0  0  0  0  0  0
   -0.5876   -2.3119   -0.0546 C   0  0  0  0  0  0
   -1.5671   -3.1773    0.2773 N   0  0  0  0  0  0
    0.5150   -2.6605   -0.4803 O   0  0  0  0  0  0
   -1.4977   -4.6351    0.1530 C   0  0  0  0  0  0
   -2.5239   -5.3698    1.0495 C   0  0  0  0  0  0
   -2.4781   -6.9046    0.9126 C   0  0  0  0  0  0
   -2.5632   -7.3607   -0.5528 C   0  0  0  0  0  0
   -1.4650   -6.7044   -1.4050 C   0  0  0  0  0  0
   -1.4866   -5.1663   -1.3058 C   0  0  0  0  0  0
   -4.3379    1.4996    0.3173 H   0  0  0  0  0  0
    0.4014    3.1087    0.4374 H   0  0  0  0  0  0
   -1.4830    4.6961    0.5647 H   0  0  0  0  0  0
   -3.8003    3.9105    0.5041 H   0  0  0  0  0  0
   -3.0066   -1.0495    0.0994 H   0  0  0  0  0  0
   -2.4572   -2.8040    0.5720 H   0  0  0  0  0  0
   -0.5290   -4.9276    0.5670 H   0  0  0  0  0  0
   -2.3740   -5.0978    2.0955 H   0  0  0  0  0  0
   -3.5287   -5.0412    0.7784 H   0  0  0  0  0  0
   -1.5531   -7.2790    1.3540 H   0  0  0  0  0  0
   -3.2898   -7.3519    1.4877 H   0  0  0  0  0  0
   -2.4781   -8.4466   -0.6097 H   0  0  0  0  0  0
   -3.5438   -7.1094   -0.9600 H   0  0  0  0  0  0
   -0.4896   -7.0722   -1.0825 H   0  0  0  0  0  0
   -1.5729   -7.0091   -2.4468 H   0  0  0  0  0  0
   -2.3831   -4.8103   -1.8160 H   0  0  0  0  0  0
   -0.6328   -4.7644   -1.8528 H   0  0  0  0  0  0
    1.5792    0.4164   -3.1548 N   0  3  0  0  0  0
    1.8319    1.4659   -2.0676 C   0  0  0  0  0  0
    2.2420    0.7457   -0.7996 C   0  0  0  0  0  0
    1.4000    0.1858    0.1887 C   0  0  0  0  0  0
    2.2046   -0.3951    1.1608 C   0  0  0  0  0  0
    3.5095   -0.1936    0.8126 N   0  0  0  0  0  0
    3.5432    0.4998   -0.3660 C   0  0  0  0  0  0
    4.3146   -0.5055    1.3375 H   0  0  0  0  0  0
    1.2977    0.8636   -4.0154 H   0  0  0  0  0  0
    2.6031    2.1140   -2.4851 H   0  0  0  0  0  0
    0.8937    2.0160   -1.9956 H   0  0  0  0  0  0
    1.9582   -0.9283    2.0673 H   0  0  0  0  0  0
    4.4951    0.7545   -0.8082 H   0  0  0  0  0  0
    0.8471   -0.2139   -2.8598 H   0  0  0  0  0  0
    2.4198   -0.1175   -3.3235 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 49  1  0  0  0
 36 50  1  0  0  0
 37 38  1  0  0  0
 37 45  1  0  0  0
 37 46  1  0  0  0
 38 42  2  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 40 41  1  0  0  0
 40 47  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 42 48  1  0  0  0
M  CHG  1  36   1
M  END
> <s_m_entry_id>
7167

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34135.380605459

> <r_psp_Prime_Solv_GB>
-5254.93321852186

> <r_psp_Prime_Coulomb>
-26422.3891454108

> <r_psp_Prime_vdW>
-4058.10530916418

> <r_psp_Prime_Covalent>
4420.5126044771

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.8032294466

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.409773405016

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
469.004262769421

> <r_psp_Prime_Bond_SGB>
49969.6870999318

> <r_psp_Prime_Angle_Covalent>
2227.10071410288

> <r_psp_Prime_Angle_SGB>
-21652.5413064276

> <r_psp_Prime_Torsion_Covalent>
1724.40762760479

> <r_psp_Prime_NB14_LJ>
4238.49586677805

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25572.1387792316

> <r_psp_Prime_NB14_SGB>
-15626.0785608314

> <r_psp_Prime_NBShort_LJ>
-7881.88984284733

> <r_psp_Prime_NBShort_Lipo>
-2173.8032294466

> <r_psp_Prime_NBShort_Elec>
-53053.5190932867

> <r_psp_Prime_NBShort_SGB>
18004.0177355476

> <r_psp_Prime_NBLong_LJ>
-414.711333094899

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1058.99116864426

> <r_psp_Prime_NBLong_SGB>
-1207.73673656213

> <r_psp_Prime_Self_SGB>
-34742.2814501802

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
91

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKGMzW0NIMl1bTkgyXSlbY0hdW25IXVtjSF0zKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0066

> <r_epik_Ionization_Penalty_Charging>
  0.0066

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.00662929372252809

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.778292

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,40331672-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1282

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.78552063589385

> <r_i_glide_ligand_efficiency>
-0.351420825435754

> <r_i_glide_ligand_efficiency_sa>
-1.02756072604902

> <r_i_glide_ligand_efficiency_ln>
-2.08243167151484

> <r_i_glide_gscore>
-8.78552063589385

> <r_i_glide_evdw>
-43.2281303405762

> <r_i_glide_ecoul>
-3.43626093864441

> <r_i_glide_energy>
-46.6643912792206

> <r_i_glide_einternal>
2.40363645553589

> <r_i_glide_emodel>
-70.3713994317436

> <i_i_glide_confnum>
66

> <i_i_glide_posenum>
310

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
40331672

> <s_rge_R1_s_m_title>
40331672

> <s_rge_R1_s_m_entry_id>
17034

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.547

> <s_rge_R1_s_m_smiles>
[*]c1c(CN)c[nH]c1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
430

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
547

> <r_rge_R1_r_sd_MW>
96.1304

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
41.81

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.6233

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NCc1cc[nH]c1

> <i_rge_R1_i_sd_canvasUID>
491

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NCc1cc[nH]c1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
a391355e7469abbd8ea50f358a13f3421ced5e5fabfc1809fa4a8f36

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-40.5711805388273

> <r_psp_MMGBSA_dG_Bind_Coulomb>
46.1826517182053

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.7308991580303

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.312168321834747

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.6520156918887

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-23.1093218379001

> <r_psp_MMGBSA_dG_Bind_vdW>
-44.4112255633449

> <r_psp_Lig_Strain_Energy>
6.77768607477003

> <r_psp_Lig_Strain_Coulomb>
-2.9314771882451

> <r_psp_Lig_Strain_Covalent>
2.73110002614217

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0764118233402429

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
1.63769228738235

> <r_psp_Lig_Strain_vdW>
5.41678277283088

> <r_psp_Ligand_Energy>
0.44161581366771

> <r_psp_Ligand_Coulomb>
-9.65598318604717

> <r_psp_Ligand_Covalent>
27.375179497657

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.62658141723122

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-25.2721163213689

> <r_psp_Ligand_vdW>
9.62111724065796

> <r_psp_Complex_Energy>
-34135.380605459

> <r_psp_Complex_Coulomb>
-26422.3891454108

> <r_psp_Complex_Covalent>
4420.5126044771

> <r_psp_Complex_Hbond>
-550.409773405016

> <r_psp_Complex_Lipo>
-2173.8032294466

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5254.93321852186

> <r_psp_Complex_vdW>
-4058.10530916418

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-47.3488666135454

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
49.1141289064108

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.31216832183452

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.5756038685431

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-24.7470141252807

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.8280083361806

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.62284722155309

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.43427083232964

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.61658560787216

> <r_i_glide_lipo>
-4.31557343584531

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.45701884038178

> <r_i_glide_erotb>
0.663917298158709

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
586

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   336.436

> <r_qp_dipole>
     5.838

> <r_qp_SASA>
   641.555

> <r_qp_FOSA>
   273.577

> <r_qp_FISA>
   126.205

> <r_qp_PISA>
   241.774

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1122.202

> <r_qp_donorHB>
     5.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0303756

> <r_qp_ACxDN^.5/SA>
   0.0139416

> <r_qp_glob>
   0.8140391

> <r_qp_QPpolrz>
    38.497

> <r_qp_QPlogPC16>
    12.357

> <r_qp_QPlogPoct>
    22.433

> <r_qp_QPlogPw>
    14.147

> <r_qp_QPlogPo/w>
     2.670

> <r_qp_QPlogS>
    -3.795

> <r_qp_CIQPlogS>
    -3.746

> <r_qp_QPlogHERG>
    -6.420

> <r_qp_QPPCaco>
   157.037

> <r_qp_QPlogBB>
    -0.549

> <r_qp_QPPMDCK>
    73.995

> <r_qp_QPlogKp>
    -4.672

> <r_qp_IP(eV)>
     8.144

> <r_qp_EA(eV)>
     0.302

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.316

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    81.883

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    89.697

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00114662511872848

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,40331672
                    3D
 Structure written by MMmdl.
 49 52  0  0  1  0            999 V2000
   -3.4093    1.6566    0.0022 C   0  0  0  0  0  0
   -2.3009    0.8028    0.0023 C   0  0  0  0  0  0
   -0.9561    1.2790    0.0003 C   0  0  0  0  0  0
   -0.7547    2.6743   -0.0019 C   0  0  0  0  0  0
   -1.8565    3.5275   -0.0019 C   0  0  0  0  0  0
   -3.1538    3.0264    0.0001 C   0  0  0  0  0  0
   -0.0967    0.1117    0.0013 C   0  0  0  0  0  0
   -0.9275   -1.0149    0.0034 C   0  0  0  0  0  0
   -2.2331   -0.5695    0.0046 N   0  0  0  0  0  0
   -0.5576   -2.4210    0.0078 C   0  0  0  0  0  0
   -1.5920   -3.2869   -0.0036 N   0  0  0  0  0  0
    0.6232   -2.7729    0.0205 O   0  0  0  0  0  0
   -1.5028   -4.7490   -0.0021 C   0  0  0  0  0  0
   -2.0951   -5.3817    1.2819 C   0  0  0  0  0  0
   -2.1041   -6.9232    1.2676 C   0  0  0  0  0  0
   -2.7659   -7.4877    0.0005 C   0  0  0  0  0  0
   -2.1050   -6.9250   -1.2679 C   0  0  0  0  0  0
   -2.0966   -5.3835   -1.2843 C   0  0  0  0  0  0
   -4.4218    1.2807    0.0037 H   0  0  0  0  0  0
    0.2356    3.1005   -0.0036 H   0  0  0  0  0  0
   -1.7010    4.5964   -0.0034 H   0  0  0  0  0  0
   -3.9844    3.7172    0.0001 H   0  0  0  0  0  0
   -3.0137   -1.2095    0.0068 H   0  0  0  0  0  0
   -2.5272   -2.9089   -0.0118 H   0  0  0  0  0  0
   -0.4507   -5.0447   -0.0029 H   0  0  0  0  0  0
   -1.5430   -5.0345    2.1566 H   0  0  0  0  0  0
   -3.1245   -5.0407    1.4052 H   0  0  0  0  0  0
   -1.0788   -7.2906    1.3342 H   0  0  0  0  0  0
   -2.6178   -7.2991    2.1533 H   0  0  0  0  0  0
   -2.7038   -8.5767    0.0012 H   0  0  0  0  0  0
   -3.8291   -7.2417    0.0006 H   0  0  0  0  0  0
   -1.0796   -7.2921   -1.3344 H   0  0  0  0  0  0
   -2.6189   -7.3023   -2.1527 H   0  0  0  0  0  0
   -3.1263   -5.0430   -1.4068 H   0  0  0  0  0  0
   -1.5456   -5.0374   -2.1601 H   0  0  0  0  0  0
    1.2812    0.1339   -0.0001 N   0  0  0  0  0  0
    2.1772    1.2767   -0.0026 C   0  0  0  0  0  0
    3.6254    0.8487   -0.0018 C   0  0  0  0  0  0
    4.4468    0.6089   -1.1174 C   0  0  0  0  0  0
    5.7062    0.2277   -0.6824 C   0  0  0  0  0  0
    5.6836    0.2296    0.6846 N   0  0  0  0  0  0
    4.4346    0.6041    1.1046 C   0  0  0  0  0  0
    6.4593   -0.0084    1.2863 H   0  0  0  0  0  0
    1.7877   -0.7406   -0.0013 H   0  0  0  0  0  0
    1.9555    1.8907   -0.8761 H   0  0  0  0  0  0
    1.9557    1.8946    0.8679 H   0  0  0  0  0  0
    4.1422    0.7022   -2.1495 H   0  0  0  0  0  0
    6.6041   -0.0429   -1.2184 H   0  0  0  0  0  0
    4.2190    0.6624    2.1612 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 45  1  0  0  0
 37 46  1  0  0  0
 38 42  2  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 42 49  1  0  0  0
M  END
> <s_m_entry_id>
7682

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34110.2135673637

> <r_psp_Prime_Solv_GB>
-5181.7831544984

> <r_psp_Prime_Coulomb>
-26465.4879278987

> <r_psp_Prime_vdW>
-4064.1681413038

> <r_psp_Prime_Covalent>
4421.47696026476

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.75353123224

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.245197436082

> <r_psp_Prime_Packing>
-55.8446836989655

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.528468709594

> <r_psp_Prime_Bond_SGB>
49972.8685294011

> <r_psp_Prime_Angle_Covalent>
2225.38957435171

> <r_psp_Prime_Angle_SGB>
-21645.8793785074

> <r_psp_Prime_Torsion_Covalent>
1728.55891720345

> <r_psp_Prime_NB14_LJ>
4236.7684569945

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25565.5334086212

> <r_psp_Prime_NB14_SGB>
-15625.4760066424

> <r_psp_Prime_NBShort_LJ>
-7885.84726545838

> <r_psp_Prime_NBShort_Lipo>
-2173.75353123224

> <r_psp_Prime_NBShort_Elec>
-53049.9709238894

> <r_psp_Prime_NBShort_SGB>
18022.6842843069

> <r_psp_Prime_NBLong_LJ>
-415.089332839913

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.94958736952

> <r_psp_Prime_NBLong_SGB>
-1158.47667400079

> <r_psp_Prime_Self_SGB>
-34747.5039090558

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
606

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbbkhdW2NIXVtjSF1jMVtDSDJdW05IXWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
40.01756

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,40331672-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1281

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.5964318561803

> <r_i_glide_ligand_efficiency>
-0.343857274247212

> <r_i_glide_ligand_efficiency_sa>
-1.00544476823357

> <r_i_glide_ligand_efficiency_ln>
-2.03761196418926

> <r_i_glide_gscore>
-8.5964318561803

> <r_i_glide_evdw>
-49.627685546875

> <r_i_glide_ecoul>
-1.69796240329742

> <r_i_glide_energy>
-51.3256479501724

> <r_i_glide_einternal>
2.583087682724

> <r_i_glide_emodel>
-75.7118196096738

> <i_i_glide_confnum>
172

> <i_i_glide_posenum>
194

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
40331672

> <s_rge_R1_s_m_title>
40331672

> <s_rge_R1_s_m_entry_id>
17033

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.547

> <s_rge_R1_s_m_smiles>
[*]NCc1cc[nH]c1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
430

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
547

> <r_rge_R1_r_sd_MW>
96.1304

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
41.81

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.6233

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NCc1cc[nH]c1

> <i_rge_R1_i_sd_canvasUID>
491

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NCc1cc[nH]c1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
313804bb5ef3db8bfaefbcac3ae0eaaddaf1c111005764cdac355155

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-42.1007726003809

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.72835650986963

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.59748825863062

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.147592352900574

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.9244303677206

> <r_psp_MMGBSA_dG_Bind_Packing>
-4.1271756586525e-005

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
37.207373670738

> <r_psp_MMGBSA_dG_Bind_vdW>
-52.1052140274073

> <r_psp_Lig_Strain_Energy>
2.78263167380362

> <r_psp_Lig_Strain_Coulomb>
-0.258040446770309

> <r_psp_Lig_Strain_Covalent>
1.59768912674301

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0196096577582365

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.530129420742014

> <r_psp_Lig_Strain_vdW>
0.893243915330668

> <r_psp_Ligand_Energy>
27.1382459704292

> <r_psp_Ligand_Coulomb>
0.156242554194666

> <r_psp_Ligand_Covalent>
29.4729461847213

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.30446852703882

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.4387478065483

> <r_psp_Ligand_vdW>
11.2522735651003

> <r_psp_Complex_Energy>
-34110.2135673637

> <r_psp_Complex_Coulomb>
-26465.4879278987

> <r_psp_Complex_Covalent>
4421.47696026476

> <r_psp_Complex_Hbond>
-550.245197436082

> <r_psp_Complex_Lipo>
-2173.75353123224

> <r_psp_Complex_Packing>
-55.8446836989655

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5181.7831544984

> <r_psp_Complex_vdW>
-4064.1681413038

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-44.8834042741291

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.47031606313612

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.147592352900347

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.9440400254739

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-4.1271756636263e-005

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
36.6772442499978

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-52.9984579427423

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.68403090401524

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.52604635602285

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.97914476463552

> <r_i_glide_lipo>
-4.95742170436751

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.90409795955473

> <r_i_glide_erotb>
1.0011664455803

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
897

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   336.436

> <r_qp_dipole>
     2.232

> <r_qp_SASA>
   672.283

> <r_qp_FOSA>
   265.548

> <r_qp_FISA>
    94.012

> <r_qp_PISA>
   312.722

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1153.601

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0043185

> <r_qp_ACxDN^.5/SA>
   0.0077291

> <r_qp_glob>
   0.7912557

> <r_qp_QPpolrz>
    39.789

> <r_qp_QPlogPC16>
    12.499

> <r_qp_QPlogPoct>
    18.917

> <r_qp_QPlogPw>
    10.350

> <r_qp_QPlogPo/w>
     3.992

> <r_qp_QPlogS>
    -4.920

> <r_qp_CIQPlogS>
    -4.349

> <r_qp_QPlogHERG>
    -7.127

> <r_qp_QPPCaco>
   317.163

> <r_qp_QPlogBB>
    -0.340

> <r_qp_QPPMDCK>
   158.189

> <r_qp_QPlogKp>
    -3.733

> <r_qp_IP(eV)>
     7.156

> <r_qp_EA(eV)>
     0.039

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.733

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    95.087

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    74.465

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00074709823888371

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,40336145
                    3D
 Structure written by MMmdl.
 55 58  0  0  1  0            999 V2000
   -3.3272    1.6747   -0.0296 C   0  0  0  0  0  0
   -2.2792    0.7475   -0.0214 C   0  0  0  0  0  0
   -0.9107    1.1371   -0.0430 C   0  0  0  0  0  0
   -0.6070    2.5094   -0.0737 C   0  0  0  0  0  0
   -1.6474    3.4366   -0.0854 C   0  0  0  0  0  0
   -2.9769    3.0246   -0.0637 C   0  0  0  0  0  0
   -0.1111   -0.0611   -0.0230 C   0  0  0  0  0  0
   -1.0064   -1.1375   -0.0038 C   0  0  0  0  0  0
   -2.2879   -0.6261    0.0133 N   0  0  0  0  0  0
   -0.7181   -2.5541    0.0898 C   0  0  0  0  0  0
   -1.7179   -3.3650   -0.3126 N   0  0  0  0  0  0
    0.3722   -2.9634    0.4918 O   0  0  0  0  0  0
   -1.6868   -4.8291   -0.3144 C   0  0  0  0  0  0
   -1.6962   -5.4877    1.0911 C   0  0  0  0  0  0
   -1.7111   -7.0287    1.0509 C   0  0  0  0  0  0
   -2.8208   -7.5802    0.1414 C   0  0  0  0  0  0
   -2.7222   -6.9954   -1.2767 C   0  0  0  0  0  0
   -2.7275   -5.4541   -1.2748 C   0  0  0  0  0  0
   -4.3630    1.3690   -0.0112 H   0  0  0  0  0  0
    0.4184    2.8478   -0.0891 H   0  0  0  0  0  0
   -1.4192    4.4922   -0.1109 H   0  0  0  0  0  0
   -3.7579    3.7709   -0.0728 H   0  0  0  0  0  0
   -3.1005   -1.2240    0.0530 H   0  0  0  0  0  0
   -2.5979   -2.9458   -0.5734 H   0  0  0  0  0  0
   -0.7239   -5.1091   -0.7496 H   0  0  0  0  0  0
   -0.8357   -5.1571    1.6739 H   0  0  0  0  0  0
   -2.5859   -5.1569    1.6291 H   0  0  0  0  0  0
   -0.7433   -7.3885    0.6975 H   0  0  0  0  0  0
   -1.8294   -7.4237    2.0605 H   0  0  0  0  0  0
   -2.7597   -8.6684    0.0987 H   0  0  0  0  0  0
   -3.7967   -7.3452    0.5690 H   0  0  0  0  0  0
   -1.8073   -7.3524   -1.7522 H   0  0  0  0  0  0
   -3.5447   -7.3671   -1.8888 H   0  0  0  0  0  0
   -3.7247   -5.1244   -0.9782 H   0  0  0  0  0  0
   -2.5656   -5.0936   -2.2918 H   0  0  0  0  0  0
    1.4080   -0.0823   -0.0246 C   0  0  0  0  0  0
    1.9846    0.1091    1.3942 C   0  0  0  0  0  0
    3.5330    0.1169    1.4832 C   0  0  2  0  0  0
    4.1257   -1.2741    1.1579 C   0  0  0  0  0  0
    4.0718    0.7135    2.8032 C   0  0  0  0  0  0
    5.0050    1.6029    1.9718 C   0  0  0  0  0  0
    4.2028    1.2614    0.7195 N   0  3  0  0  0  0
    1.7766   -1.0136   -0.4522 H   0  0  0  0  0  0
    1.7876    0.6968   -0.6865 H   0  0  0  0  0  0
    1.5962    1.0483    1.7931 H   0  0  0  0  0  0
    1.5932   -0.6694    2.0515 H   0  0  0  0  0  0
    3.7078   -2.0428    1.8094 H   0  0  0  0  0  0
    5.2087   -1.2949    1.2888 H   0  0  0  0  0  0
    3.9240   -1.5711    0.1287 H   0  0  0  0  0  0
    3.3389    1.2757    3.3859 H   0  0  0  0  0  0
    4.5758    0.0117    3.4695 H   0  0  0  0  0  0
    4.9440    2.6784    2.1429 H   0  0  0  0  0  0
    6.0261    1.2474    1.8230 H   0  0  0  0  0  0
    4.7747    0.9505   -0.0531 H   0  0  0  0  0  0
    3.5470    1.9858    0.4634 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 45  1  0  0  0
 37 46  1  0  0  0
 38 42  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 39 49  1  0  0  0
 40 41  1  0  0  0
 40 50  1  0  0  0
 40 51  1  0  0  0
 41 42  1  0  0  0
 41 52  1  0  0  0
 41 53  1  0  0  0
 42 54  1  0  0  0
 42 55  1  0  0  0
M  CHG  1  42   1
M  END
> <s_m_entry_id>
8029

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34112.2461457909

> <r_psp_Prime_Solv_GB>
-5301.6119864551

> <r_psp_Prime_Coulomb>
-26382.6456483458

> <r_psp_Prime_vdW>
-4037.02992450017

> <r_psp_Prime_Covalent>
4437.76950346173

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2181.97594749459

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.499608420527

> <r_psp_Prime_Packing>
-55.8446424761882

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.18330091823

> <r_psp_Prime_Bond_SGB>
49963.4948710101

> <r_psp_Prime_Angle_Covalent>
2232.2413836242

> <r_psp_Prime_Angle_SGB>
-21654.3612271429

> <r_psp_Prime_Torsion_Covalent>
1738.3448189193

> <r_psp_Prime_NB14_LJ>
4242.84876717918

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25552.8080676745

> <r_psp_Prime_NB14_SGB>
-15616.0427173193

> <r_psp_Prime_NBShort_LJ>
-7864.90904500923

> <r_psp_Prime_NBShort_Lipo>
-2181.97594749459

> <r_psp_Prime_NBShort_Elec>
-53039.3093157035

> <r_psp_Prime_NBShort_SGB>
17999.2882853533

> <r_psp_Prime_NBLong_LJ>
-414.969646670118

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1103.85559968325

> <r_psp_Prime_NBLong_SGB>
-1259.73542485225

> <r_psp_Prime_Self_SGB>
-34734.2557735041

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
953

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W05IXTFbQ0gyXVtDSDJdW0NAQF0xKFtDSDNdKVtDSDJdW0NIMl1jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0001

> <r_epik_Ionization_Penalty_Charging>
  0.0001

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
6.20972412762553e-005

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
46.067474

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,40336145-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1287

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.74234779464602

> <r_i_glide_ligand_efficiency>
-0.349693911785841

> <r_i_glide_ligand_efficiency_sa>
-1.02251119990973

> <r_i_glide_ligand_efficiency_ln>
-2.07219841435346

> <r_i_glide_gscore>
-8.74234779464602

> <r_i_glide_evdw>
-33.5539855957031

> <r_i_glide_ecoul>
-4.11930847167969

> <r_i_glide_energy>
-37.6732940673828

> <r_i_glide_einternal>
1.53314292430878

> <r_i_glide_emodel>
-53.2969147185755

> <i_i_glide_confnum>
128

> <i_i_glide_posenum>
35

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
40336145

> <s_rge_R1_s_m_title>
40336145

> <s_rge_R1_s_m_entry_id>
17038

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.548

> <s_rge_R1_s_m_smiles>
[*]CCC1(C)CCN1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
431

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
548

> <r_rge_R1_r_sd_MW>
99.1741

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
12.03

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.7714

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CCC1(C)CCN1

> <i_rge_R1_i_sd_canvasUID>
492

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CCC1(C)CCN1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
181bbc53f7da1b329228925088042a1109aa288c95c021f5892fdc7e

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-39.7824379343147

> <r_psp_MMGBSA_dG_Bind_Coulomb>
78.8418709158468

> <r_psp_MMGBSA_dG_Bind_Covalent>
13.8348477464788

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.402003337345946

> <r_psp_MMGBSA_dG_Bind_Lipo>
-29.7277415471312

> <r_psp_MMGBSA_dG_Bind_Packing>
-4.89793237079539e-008

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-76.4442467563713

> <r_psp_MMGBSA_dG_Bind_vdW>
-25.8851649067255

> <r_psp_Lig_Strain_Energy>
17.887868252856

> <r_psp_Lig_Strain_Coulomb>
-2.06040733611275

> <r_psp_Lig_Strain_Covalent>
13.8350486145935

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.554577811658673

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
1.62286827334286

> <r_psp_Lig_Strain_vdW>
5.04493651269107

> <r_psp_Ligand_Energy>
22.7873328771648

> <r_psp_Ligand_Coulomb>
-2.57170531860145

> <r_psp_Ligand_Covalent>
33.5281298938401

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.72357360997893

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-18.6159593361424

> <r_psp_Ligand_vdW>
12.1704412480475

> <r_psp_Complex_Energy>
-34112.2461457909

> <r_psp_Complex_Coulomb>
-26382.6456483458

> <r_psp_Complex_Covalent>
4437.76950346173

> <r_psp_Complex_Hbond>
-550.499608420527

> <r_psp_Complex_Lipo>
-2181.97594749459

> <r_psp_Complex_Packing>
-55.8446424761882

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5301.6119864551

> <r_psp_Complex_vdW>
-4037.02992450017

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-57.6703061871158

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
80.9022782519205

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.00020086811400688

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.402003337345718

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-29.1731637354674

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-4.89793734459454e-008

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-78.0671150297121

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-30.9301014194211

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.59129751737259

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.38694627605888

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.42962997389417

> <r_i_glide_lipo>
-5.35135606638773

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.07554970433176

> <r_i_glide_erotb>
0.980153526610582

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
637

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   339.480

> <r_qp_dipole>
     6.896

> <r_qp_SASA>
   672.699

> <r_qp_FOSA>
   445.011

> <r_qp_FISA>
    60.093

> <r_qp_PISA>
   167.595

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1193.212

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0398587

> <r_qp_ACxDN^.5/SA>
   0.0064369

> <r_qp_glob>
   0.8087661

> <r_qp_QPpolrz>
    39.988

> <r_qp_QPlogPC16>
    11.599

> <r_qp_QPlogPoct>
    18.884

> <r_qp_QPlogPw>
     8.640

> <r_qp_QPlogPo/w>
     5.028

> <r_qp_QPlogS>
    -6.280

> <r_qp_CIQPlogS>
    -5.133

> <r_qp_QPlogHERG>
    -5.426

> <r_qp_QPPCaco>
  2667.101

> <r_qp_QPlogBB>
    -0.350

> <r_qp_QPPMDCK>
  1428.395

> <r_qp_QPlogKp>
    -1.557

> <r_qp_IP(eV)>
     8.425

> <r_qp_EA(eV)>
     0.437

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.925

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    64.277

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0049404016387302

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,40897159
                    3D
 Structure written by MMmdl.
 53 56  0  0  1  0            999 V2000
   -3.5189    1.4370    0.2515 C   0  0  0  0  0  0
   -2.3771    0.6295    0.2035 C   0  0  0  0  0  0
   -1.0666    1.1575    0.0222 C   0  0  0  0  0  0
   -0.9257    2.5526   -0.0909 C   0  0  0  0  0  0
   -2.0595    3.3614   -0.0439 C   0  0  0  0  0  0
   -3.3273    2.8118    0.1199 C   0  0  0  0  0  0
   -0.1405    0.0493    0.0043 C   0  0  0  0  0  0
   -0.9104   -1.1041    0.2092 C   0  0  0  0  0  0
   -2.2320   -0.7305    0.3221 N   0  0  0  0  0  0
   -0.4733   -2.4704    0.3838 C   0  0  0  0  0  0
   -1.3580   -3.3990   -0.0332 N   0  0  0  0  0  0
    0.6199   -2.7355    0.8839 O   0  0  0  0  0  0
   -1.1523   -4.8491    0.0000 C   0  0  0  0  0  0
   -0.1826   -5.3928   -1.0807 C   0  0  0  0  0  0
   -0.0330   -6.9269   -1.0612 C   0  0  0  0  0  0
    0.2820   -7.4665    0.3438 C   0  0  0  0  0  0
   -0.7739   -7.0136    1.3657 C   0  0  0  0  0  0
   -0.9296   -5.4807    1.4017 C   0  0  0  0  0  0
   -4.5073    1.0237    0.3890 H   0  0  0  0  0  0
    0.0480    3.0043   -0.2053 H   0  0  0  0  0  0
   -1.9524    4.4328   -0.1329 H   0  0  0  0  0  0
   -4.1841    3.4689    0.1528 H   0  0  0  0  0  0
   -2.9640   -1.4058    0.4878 H   0  0  0  0  0  0
   -2.0547   -3.0824   -0.6914 H   0  0  0  0  0  0
   -2.1314   -5.2317   -0.2938 H   0  0  0  0  0  0
   -0.5052   -5.0739   -2.0730 H   0  0  0  0  0  0
    0.8057   -4.9602   -0.9172 H   0  0  0  0  0  0
   -0.9550   -7.3837   -1.4239 H   0  0  0  0  0  0
    0.7486   -7.2304   -1.7590 H   0  0  0  0  0  0
    0.3332   -8.5557    0.3205 H   0  0  0  0  0  0
    1.2682   -7.1204    0.6575 H   0  0  0  0  0  0
   -1.7342   -7.4693    1.1191 H   0  0  0  0  0  0
   -0.5110   -7.3816    2.3584 H   0  0  0  0  0  0
   -0.0194   -5.0740    1.8435 H   0  0  0  0  0  0
   -1.7497   -5.2148    2.0703 H   0  0  0  0  0  0
    2.1998   -2.3145   -1.7890 O   0  0  0  0  0  0
    1.4946   -1.2393   -2.3772 C   0  0  0  0  0  0
    1.8269    0.1202   -1.6926 C   0  0  0  0  0  0
    1.3682    0.1710   -0.2025 C   0  0  0  0  0  0
    1.4102    1.3392   -2.5453 C   0  0  0  0  0  0
    2.8300    1.3809   -3.1257 C   0  0  0  0  0  0
    3.2910    0.5681   -1.9088 C   0  0  0  0  0  0
    1.9404   -3.1279   -2.2275 H   0  0  0  0  0  0
    1.7442   -1.2205   -3.4387 H   0  0  0  0  0  0
    0.4274   -1.4536   -2.3236 H   0  0  0  0  0  0
    1.7117    1.1017    0.2513 H   0  0  0  0  0  0
    1.9005   -0.6007    0.3523 H   0  0  0  0  0  0
    0.6087    1.1659   -3.2646 H   0  0  0  0  0  0
    1.1752    2.2310   -1.9655 H   0  0  0  0  0  0
    2.9310    0.8449   -4.0710 H   0  0  0  0  0  0
    3.2693    2.3745   -3.2193 H   0  0  0  0  0  0
    3.6867    1.1923   -1.1049 H   0  0  0  0  0  0
    4.0088   -0.2260   -2.1188 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 42  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
M  END
> <s_m_entry_id>
7679

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34057.6604113442

> <r_psp_Prime_Solv_GB>
-5193.0921684578

> <r_psp_Prime_Coulomb>
-26463.8319632757

> <r_psp_Prime_vdW>
-4027.29886308148

> <r_psp_Prime_Covalent>
4453.51377057178

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.96928150709

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.728591113519

> <r_psp_Prime_Packing>
-55.8454229201014

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
469.344732485732

> <r_psp_Prime_Bond_SGB>
49969.9219551694

> <r_psp_Prime_Angle_Covalent>
2235.79538938515

> <r_psp_Prime_Angle_SGB>
-21650.4970511053

> <r_psp_Prime_Torsion_Covalent>
1748.3736487009

> <r_psp_Prime_NB14_LJ>
4244.42896163395

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25595.7024440755

> <r_psp_Prime_NB14_SGB>
-15623.074970605

> <r_psp_Prime_NBShort_LJ>
-7856.90527208008

> <r_psp_Prime_NBShort_Lipo>
-2179.96928150709

> <r_psp_Prime_NBShort_Elec>
-53078.7964312647

> <r_psp_Prime_NBShort_SGB>
18019.4691752242

> <r_psp_Prime_NBLong_LJ>
-414.822552635356

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.26202391355

> <r_psp_Prime_NBLong_SGB>
-1167.74035756869

> <r_psp_Prime_Self_SGB>
-34741.1709195724

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
603

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdQzMoW0NIMl1bT0hdKVtDSDJdW0NIMl1bQ0gyXTMpYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
45.962151

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,40897159-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1296

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.32014940559275

> <r_i_glide_ligand_efficiency>
-0.29280597622371

> <r_i_glide_ligand_efficiency_sa>
-0.856169867414228

> <r_i_glide_ligand_efficiency_ln>
-1.73509477630132

> <r_i_glide_gscore>
-7.32014940559275

> <r_i_glide_evdw>
-33.6480484008789

> <r_i_glide_ecoul>
-2.42573475837708

> <r_i_glide_energy>
-36.073783159256

> <r_i_glide_einternal>
6.57315444946289

> <r_i_glide_emodel>
-40.2455357049997

> <i_i_glide_confnum>
162

> <i_i_glide_posenum>
174

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
40897159

> <s_rge_R1_s_m_title>
40897159

> <s_rge_R1_s_m_entry_id>
17045

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.551

> <s_rge_R1_s_m_smiles>
[*]CC1(CO)CCC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
434

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
551

> <r_rge_R1_r_sd_MW>
100.1589

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.1921

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCC1(C)CCC1

> <i_rge_R1_i_sd_canvasUID>
495

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCC1(C)CCC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
997af859781e504e12bacee85971e40a341c962303174a7abf86de0d

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
0.624480202328414

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.45557924700552

> <r_psp_MMGBSA_dG_Bind_Covalent>
26.8416530702998

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.630986030337681

> <r_psp_MMGBSA_dG_Bind_Lipo>
-27.3691064255836

> <r_psp_MMGBSA_dG_Bind_Packing>
-0.00078049289253812

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
22.1894990272604

> <r_psp_MMGBSA_dG_Bind_vdW>
-16.9502196993258

> <r_psp_Lig_Strain_Energy>
32.68191459267

> <r_psp_Lig_Strain_Coulomb>
-1.38971677423639

> <r_psp_Lig_Strain_Covalent>
26.8418539384134

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0432368080525674

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.154738882848761

> <r_psp_Lig_Strain_vdW>
7.42775311939432

> <r_psp_Ligand_Energy>
36.9661491872389

> <r_psp_Ligand_Coulomb>
-1.46057008567222

> <r_psp_Ligand_Covalent>
36.2655916800727

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.0755427440229

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-8.72988712247292

> <r_psp_Ligand_vdW>
12.9665574593343

> <r_psp_Complex_Energy>
-34057.6604113442

> <r_psp_Complex_Coulomb>
-26463.8319632757

> <r_psp_Complex_Covalent>
4453.51377057178

> <r_psp_Complex_Hbond>
-550.728591113519

> <r_psp_Complex_Lipo>
-2179.96928150709

> <r_psp_Complex_Packing>
-55.8454229201014

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5193.0921684578

> <r_psp_Complex_vdW>
-4027.29886308148

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-32.0574343902917

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-2.06586247280939

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.630986030337453

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-27.3258696175262

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-0.000780492892587858

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
22.3442379101107

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-24.3779728187246

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
0.0249792080931365

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
0.0374688121397048

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
0.148020522113358

> <r_i_glide_lipo>
-4.97657474808485

> <r_i_glide_hbond>
-0.153084565772775

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.12449930376638

> <r_i_glide_erotb>
0.980271845831755

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2332

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   340.464

> <r_qp_dipole>
     6.759

> <r_qp_SASA>
   627.811

> <r_qp_FOSA>
   397.044

> <r_qp_FISA>
    68.321

> <r_qp_PISA>
   162.446

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1133.742

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0402935

> <r_qp_ACxDN^.5/SA>
   0.0115873

> <r_qp_glob>
   0.8375531

> <r_qp_QPpolrz>
    36.917

> <r_qp_QPlogPC16>
    11.058

> <r_qp_QPlogPoct>
    18.826

> <r_qp_QPlogPw>
    10.007

> <r_qp_QPlogPo/w>
     3.978

> <r_qp_QPlogS>
    -4.892

> <r_qp_CIQPlogS>
    -4.512

> <r_qp_QPlogHERG>
    -4.935

> <r_qp_QPPCaco>
  2228.513

> <r_qp_QPlogBB>
    -0.447

> <r_qp_QPPMDCK>
  1176.287

> <r_qp_QPlogKp>
    -1.630

> <r_qp_IP(eV)>
     8.322

> <r_qp_EA(eV)>
     0.327

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.479

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    63.646

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.102322295756208

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,40897159
                    3D
 Structure written by MMmdl.
 53 56  0  0  1  0            999 V2000
   -3.3376   -1.2592   -0.6553 C   0  0  0  0  0  0
   -2.1834   -0.4976   -0.4417 C   0  0  0  0  0  0
   -0.9099   -1.0887   -0.1955 C   0  0  0  0  0  0
   -0.8210   -2.4919   -0.1566 C   0  0  0  0  0  0
   -1.9699   -3.2524   -0.3658 C   0  0  0  0  0  0
   -3.1986   -2.6462   -0.6112 C   0  0  0  0  0  0
    0.0307   -0.0042   -0.0422 C   0  0  0  0  0  0
   -0.6863    1.1903   -0.1393 C   0  0  0  0  0  0
   -1.9953    0.8664   -0.4184 N   0  0  0  0  0  0
   -0.2299    2.5607   -0.0974 C   0  0  0  0  0  0
    0.9902    2.7267    0.4465 N   0  0  0  0  0  0
   -0.9315    3.4873   -0.5085 O   0  0  0  0  0  0
    1.7025    3.9955    0.5985 C   0  0  0  0  0  0
    2.8343    3.9241    1.6527 C   0  0  0  0  0  0
    3.6342    5.2332    1.7987 C   0  0  0  0  0  0
    4.1338    5.7632    0.4455 C   0  0  0  0  0  0
    2.9695    5.9493   -0.5399 C   0  0  0  0  0  0
    2.1541    4.6560   -0.7324 C   0  0  0  0  0  0
   -4.2978   -0.8023   -0.8442 H   0  0  0  0  0  0
    0.1206   -2.9844    0.0331 H   0  0  0  0  0  0
   -1.9062   -4.3304   -0.3378 H   0  0  0  0  0  0
   -4.0679   -3.2674   -0.7701 H   0  0  0  0  0  0
   -2.6969    1.5778   -0.5660 H   0  0  0  0  0  0
    1.5160    1.8957    0.6780 H   0  0  0  0  0  0
    0.9858    4.6979    1.0317 H   0  0  0  0  0  0
    2.4267    3.6416    2.6245 H   0  0  0  0  0  0
    3.5361    3.1402    1.3653 H   0  0  0  0  0  0
    3.0063    5.9888    2.2736 H   0  0  0  0  0  0
    4.4794    5.0771    2.4703 H   0  0  0  0  0  0
    4.6563    6.7099    0.5868 H   0  0  0  0  0  0
    4.8640    5.0696    0.0255 H   0  0  0  0  0  0
    2.3109    6.7394   -0.1756 H   0  0  0  0  0  0
    3.3498    6.2931   -1.5026 H   0  0  0  0  0  0
    2.7772    3.9504   -1.2830 H   0  0  0  0  0  0
    1.2912    4.8724   -1.3635 H   0  0  0  0  0  0
    1.3840   -0.0965    0.1726 O   0  0  0  0  0  0
    2.0857   -1.0373   -0.6411 C   0  0  0  0  0  0
    3.4436   -0.4668   -1.1206 C   0  0  0  0  0  0
    4.2249   -1.5455   -1.9085 C   0  0  0  0  0  0
    3.3637    0.8846   -1.8597 C   0  0  0  0  0  0
    4.5927    1.3487   -1.0628 C   0  0  0  0  0  0
    4.2957    0.2380   -0.0433 C   0  0  0  0  0  0
    2.2539   -1.9321   -0.0406 H   0  0  0  0  0  0
    1.5082   -1.3442   -1.5168 H   0  0  0  0  0  0
    5.1900   -1.1774   -2.2591 H   0  0  0  0  0  0
    3.6682   -1.8735   -2.7873 H   0  0  0  0  0  0
    4.4210   -2.4218   -1.2895 H   0  0  0  0  0  0
    3.4920    0.8426   -2.9421 H   0  0  0  0  0  0
    2.4651    1.4614   -1.6362 H   0  0  0  0  0  0
    5.5342    1.2068   -1.5964 H   0  0  0  0  0  0
    4.5450    2.3666   -0.6764 H   0  0  0  0  0  0
    3.7273    0.5929    0.8184 H   0  0  0  0  0  0
    5.1640   -0.3171    0.3139 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 43  1  0  0  0
 37 44  1  0  0  0
 38 42  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 39 45  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
M  END
> <s_m_entry_id>
7919

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34097.1944134126

> <r_psp_Prime_Solv_GB>
-5189.70730313318

> <r_psp_Prime_Coulomb>
-26458.4930334619

> <r_psp_Prime_vdW>
-4053.39765717201

> <r_psp_Prime_Covalent>
4430.32780657084

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.56193753898

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.109754689844

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.723020501605

> <r_psp_Prime_Bond_SGB>
49967.3861573819

> <r_psp_Prime_Angle_Covalent>
2222.85317416152

> <r_psp_Prime_Angle_SGB>
-21649.3753262399

> <r_psp_Prime_Torsion_Covalent>
1740.75161190772

> <r_psp_Prime_NB14_LJ>
4242.15168295665

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25575.2895605801

> <r_psp_Prime_NB14_SGB>
-15625.1102145726

> <r_psp_Prime_NBShort_LJ>
-7880.6224411654

> <r_psp_Prime_NBShort_Lipo>
-2179.56193753898

> <r_psp_Prime_NBShort_Elec>
-53050.8413902373

> <r_psp_Prime_NBShort_SGB>
18021.9549092561

> <r_psp_Prime_NBLong_LJ>
-414.926898963254

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.05879619531

> <r_psp_Prime_NBLong_SGB>
-1165.22186467989

> <r_psp_Prime_Self_SGB>
-34739.3409642788

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
843

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIMl0xW0NIMl1bQ0gyXUMxKFtDSDNdKVtDSDJdT2MoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
44.585018

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,40897159-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1295

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-7.90785098950631

> <r_i_glide_ligand_efficiency>
-0.316314039580253

> <r_i_glide_ligand_efficiency_sa>
-0.924907861586037

> <r_i_glide_ligand_efficiency_ln>
-1.87439766368411

> <r_i_glide_gscore>
-7.90785098950631

> <r_i_glide_evdw>
-36.3625144958496

> <r_i_glide_ecoul>
-1.32278692722321

> <r_i_glide_energy>
-37.6853014230728

> <r_i_glide_einternal>
3.9404501914978

> <r_i_glide_emodel>
-52.8721313995231

> <i_i_glide_confnum>
127

> <i_i_glide_posenum>
103

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
40897159

> <s_rge_R1_s_m_title>
40897159

> <s_rge_R1_s_m_entry_id>
17044

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.551

> <s_rge_R1_s_m_smiles>
[*]OCC1(C)CCC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
434

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
551

> <r_rge_R1_r_sd_MW>
100.1589

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.1921

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCC1(C)CCC1

> <i_rge_R1_i_sd_canvasUID>
495

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCC1(C)CCC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
db50b7fff16455788418bcfb37b70f36ceea7f6f48986dd3fd826ca0

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-45.4070437808041

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.53396978941964

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.85122341596707

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.012149606663229

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.8251403756799

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
26.3823504480915

> <r_psp_MMGBSA_dG_Bind_vdW>
-42.26935787301

> <r_psp_Lig_Strain_Energy>
6.89362385214663

> <r_psp_Lig_Strain_Coulomb>
1.41031270806405

> <r_psp_Lig_Strain_Covalent>
1.85142428408224

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.280584657855632

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.469267155611391

> <r_psp_Lig_Strain_vdW>
4.3817386734674

> <r_psp_Ligand_Energy>
43.4636711019726

> <r_psp_Ligand_Coulomb>
4.95675027052462

> <r_psp_Ligand_Covalent>
38.0700573334597

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.21216482581946

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.53787321868363

> <r_psp_Ligand_vdW>
12.1869015424914

> <r_psp_Complex_Energy>
-34097.1944134126

> <r_psp_Complex_Coulomb>
-26458.4930334619

> <r_psp_Complex_Covalent>
4430.32780657084

> <r_psp_Complex_Hbond>
-550.109754689844

> <r_psp_Complex_Lipo>
-2179.56193753898

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.70730313318

> <r_psp_Complex_vdW>
-4053.39765717201

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-52.3006676329023

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.94428249752309

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.00020086811400688

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0121496066630016

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.5445557178191

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
26.8516176037047

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.6510965464822

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.81628175123216

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.72442262684825

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.7628301153478

> <r_i_glide_lipo>
-4.83080652762221

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.04077254383989

> <r_i_glide_erotb>
0.980271845831755

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1951

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   340.464

> <r_qp_dipole>
     3.508

> <r_qp_SASA>
   600.329

> <r_qp_FOSA>
   370.619

> <r_qp_FISA>
    55.477

> <r_qp_PISA>
   174.233

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1129.355

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0108937

> <r_qp_ACxDN^.5/SA>
   0.0076561

> <r_qp_glob>
   0.8736333

> <r_qp_QPpolrz>
    37.496

> <r_qp_QPlogPC16>
    10.849

> <r_qp_QPlogPoct>
    16.775

> <r_qp_QPlogPw>
     7.754

> <r_qp_QPlogPo/w>
     4.640

> <r_qp_QPlogS>
    -5.040

> <r_qp_CIQPlogS>
    -4.966

> <r_qp_QPlogHERG>
    -4.408

> <r_qp_QPPCaco>
  2949.906

> <r_qp_QPlogBB>
    -0.222

> <r_qp_QPPMDCK>
  1592.785

> <r_qp_QPlogKp>
    -1.448

> <r_qp_IP(eV)>
     8.297

> <r_qp_EA(eV)>
     0.471

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.777

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    52.892

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.110686936060592

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,40902021
                    3D
 Structure written by MMmdl.
 55 58  0  0  1  0            999 V2000
   -3.3794    1.6502    0.3412 C   0  0  0  0  0  0
   -2.3089    0.7536    0.2501 C   0  0  0  0  0  0
   -0.9539    1.1786    0.1657 C   0  0  0  0  0  0
   -0.6895    2.5598    0.1980 C   0  0  0  0  0  0
   -1.7512    3.4577    0.2897 C   0  0  0  0  0  0
   -3.0668    3.0091    0.3564 C   0  0  0  0  0  0
   -0.1248    0.0004    0.0638 C   0  0  0  0  0  0
   -0.9940   -1.1016    0.1348 C   0  0  0  0  0  0
   -2.2829   -0.6183    0.2346 N   0  0  0  0  0  0
   -0.6800   -2.5207    0.1580 C   0  0  0  0  0  0
   -1.7417   -3.3484    0.0634 N   0  0  0  0  0  0
    0.4800   -2.9243    0.2437 O   0  0  0  0  0  0
   -1.6922   -4.8122    0.0846 C   0  0  0  0  0  0
   -1.2745   -5.4353    1.4442 C   0  0  0  0  0  0
   -1.2836   -6.9768    1.4478 C   0  0  0  0  0  0
   -2.6097   -7.5539    0.9274 C   0  0  0  0  0  0
   -2.9425   -7.0080   -0.4703 C   0  0  0  0  0  0
   -2.9650   -5.4669   -0.5049 C   0  0  0  0  0  0
   -4.4044    1.3149    0.4043 H   0  0  0  0  0  0
    0.3237    2.9305    0.1544 H   0  0  0  0  0  0
   -1.5502    4.5190    0.3122 H   0  0  0  0  0  0
   -3.8656    3.7330    0.4286 H   0  0  0  0  0  0
   -3.0792   -1.2352    0.3031 H   0  0  0  0  0  0
   -2.6657   -2.9435    0.0735 H   0  0  0  0  0  0
   -0.9002   -5.0966   -0.6131 H   0  0  0  0  0  0
   -0.2833   -5.0872    1.7376 H   0  0  0  0  0  0
   -1.9681   -5.0943    2.2142 H   0  0  0  0  0  0
   -0.4630   -7.3434    0.8291 H   0  0  0  0  0  0
   -1.0891   -7.3454    2.4557 H   0  0  0  0  0  0
   -2.5556   -8.6429    0.8986 H   0  0  0  0  0  0
   -3.4154   -7.3060    1.6203 H   0  0  0  0  0  0
   -2.2047   -7.3744   -1.1859 H   0  0  0  0  0  0
   -3.9050   -7.3998   -0.8018 H   0  0  0  0  0  0
   -3.8304   -5.1345    0.0709 H   0  0  0  0  0  0
   -3.1209   -5.1323   -1.5316 H   0  0  0  0  0  0
    1.3990    0.0263   -0.0636 C   0  0  0  0  0  0
    1.9968    0.0884   -1.5090 C   0  0  1  0  0  0
    3.5377    0.0514   -1.4332 C   0  0  0  0  0  0
    1.4172   -0.9196   -2.5324 C   0  0  0  0  0  0
    0.5232    0.2058   -3.0695 C   0  0  1  0  0  0
    1.4640    1.2256   -2.4146 C   0  0  0  0  0  0
    0.3381    0.2946   -4.5889 N   0  3  0  0  0  0
    1.7829    0.8754    0.5036 H   0  0  0  0  0  0
    1.8267   -0.8351    0.4477 H   0  0  0  0  0  0
    3.9945    0.0999   -2.4226 H   0  0  0  0  0  0
    3.8884   -0.8676   -0.9622 H   0  0  0  0  0  0
    3.9263    0.8922   -0.8574 H   0  0  0  0  0  0
    2.1379   -1.2985   -3.2607 H   0  0  0  0  0  0
    0.8877   -1.7705   -2.1089 H   0  0  0  0  0  0
   -0.5049    0.2074   -2.7037 H   0  0  0  0  0  0
    0.9731    2.0475   -1.8980 H   0  0  0  0  0  0
    2.2019    1.6499   -3.0993 H   0  0  0  0  0  0
    1.2376    0.3060   -5.0482 H   0  0  0  0  0  0
   -0.1600    1.1397   -4.8293 H   0  0  0  0  0  0
   -0.1881   -0.5002   -4.9225 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 38 45  1  0  0  0
 38 46  1  0  0  0
 38 47  1  0  0  0
 39 40  1  0  0  0
 39 48  1  0  0  0
 39 49  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 50  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
 42 53  1  0  0  0
 42 54  1  0  0  0
 42 55  1  0  0  0
M  CHG  1  42   1
M  END
> <s_m_entry_id>
7405

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34111.9387653686

> <r_psp_Prime_Solv_GB>
-5284.32888194436

> <r_psp_Prime_Coulomb>
-26399.9943946996

> <r_psp_Prime_vdW>
-4036.82992369447

> <r_psp_Prime_Covalent>
4437.99830795377

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2181.94326450656

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.588074489852

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.427494193538

> <r_psp_Prime_Bond_SGB>
49962.3983547275

> <r_psp_Prime_Angle_Covalent>
2232.0915764892

> <r_psp_Prime_Angle_SGB>
-21655.6464895882

> <r_psp_Prime_Torsion_Covalent>
1737.47923727103

> <r_psp_Prime_NB14_LJ>
4241.1602558876

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25556.2462825081

> <r_psp_Prime_NB14_SGB>
-15613.3294164213

> <r_psp_Prime_NBShort_LJ>
-7862.90219644849

> <r_psp_Prime_NBShort_Lipo>
-2181.94326450656

> <r_psp_Prime_NBShort_Elec>
-53046.52825238

> <r_psp_Prime_NBShort_SGB>
17999.9764985341

> <r_psp_Prime_NBLong_LJ>
-415.087983133585

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1090.28757517231

> <r_psp_Prime_NBLong_SGB>
-1244.55407750587

> <r_psp_Prime_Self_SGB>
-34733.1737516905

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
329

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NAQF0zKFtDSDNdKVtDSDJdW0NAQEhdKFtDSDJdMylbTkgyXSljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0004

> <r_epik_Ionization_Penalty_Charging>
  0.0004

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.000355826698573921

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
48.657888

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,40902021-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1297

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-9.00450736780139

> <r_i_glide_ligand_efficiency>
-0.360180294712056

> <r_i_glide_ligand_efficiency_sa>
-1.05317356956278

> <r_i_glide_ligand_efficiency_ln>
-2.13433808947972

> <r_i_glide_gscore>
-9.00450736780139

> <r_i_glide_evdw>
-34.1459465026855

> <r_i_glide_ecoul>
-4.31411361694336

> <r_i_glide_energy>
-38.4600601196289

> <r_i_glide_einternal>
1.48412621021271

> <r_i_glide_emodel>
-48.3243834253129

> <i_i_glide_confnum>
124

> <i_i_glide_posenum>
288

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
40902021

> <s_rge_R1_s_m_title>
40902021

> <s_rge_R1_s_m_entry_id>
17048

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.554

> <s_rge_R1_s_m_smiles>
[*]CC1(C)CC(C1)N

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
436

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
554

> <r_rge_R1_r_sd_MW>
99.1741

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.02

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.7563

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC1(C)CC(C1)N

> <i_rge_R1_i_sd_canvasUID>
498

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC1(C)CC(C1)N

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
f20fe63da6eb6bd9526b11769794cd90a81788157661986a01dc5d79

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-35.3799176503962

> <r_psp_MMGBSA_dG_Bind_Coulomb>
65.8023779579526

> <r_psp_MMGBSA_dG_Bind_Covalent>
12.9204355950078

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.490469406671423

> <r_psp_MMGBSA_dG_Bind_Lipo>
-29.2064135654514

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-58.2849664467331

> <r_psp_MMGBSA_dG_Bind_vdW>
-26.1208817843985

> <r_psp_Lig_Strain_Energy>
16.239910455014

> <r_psp_Lig_Strain_Coulomb>
0.332062478467257

> <r_psp_Lig_Strain_Covalent>
12.9206364631227

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0472158743734399

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.0242596219537745

> <r_psp_Lig_Strain_vdW>
2.91573601709677

> <r_psp_Ligand_Energy>
18.6921930155798

> <r_psp_Ligand_Coulomb>
-6.8809587145273

> <r_psp_Ligand_Covalent>
34.67134653735

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.21221860362515

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-19.4921351350321

> <r_psp_Ligand_vdW>
12.6061589314143

> <r_psp_Complex_Energy>
-34111.9387653686

> <r_psp_Complex_Coulomb>
-26399.9943946996

> <r_psp_Complex_Covalent>
4437.99830795377

> <r_psp_Complex_Hbond>
-550.588074489852

> <r_psp_Complex_Lipo>
-2181.94326450656

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5284.32888194436

> <r_psp_Complex_vdW>
-4036.82992369447

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-51.6198281053585

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
65.4703154794479

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.00020086811400688

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.490469406671195

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-29.2536294398196

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-58.3092260686853

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-29.0366178014997

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.41519670601585

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.12279505902377

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.38610073371892

> <r_i_glide_lipo>
-5.2784601145848

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.18842749104963

> <r_i_glide_erotb>
0.816794605508819

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
311

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   339.480

> <r_qp_dipole>
     7.077

> <r_qp_SASA>
   650.051

> <r_qp_FOSA>
   384.332

> <r_qp_FISA>
   104.129

> <r_qp_PISA>
   161.589

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1155.888

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0433322

> <r_qp_ACxDN^.5/SA>
   0.0107684

> <r_qp_glob>
   0.8193981

> <r_qp_QPpolrz>
    38.437

> <r_qp_QPlogPC16>
    11.732

> <r_qp_QPlogPoct>
    20.623

> <r_qp_QPlogPw>
    11.294

> <r_qp_QPlogPo/w>
     3.351

> <r_qp_QPlogS>
    -4.140

> <r_qp_CIQPlogS>
    -3.544

> <r_qp_QPlogHERG>
    -5.951

> <r_qp_QPPCaco>
   254.297

> <r_qp_QPlogBB>
    -0.373

> <r_qp_QPPMDCK>
   124.588

> <r_qp_QPlogKp>
    -4.452

> <r_qp_IP(eV)>
     8.435

> <r_qp_EA(eV)>
     0.485

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.553

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    89.619

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    72.957

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000869599728304838

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,40902155
                    3D
 Structure written by MMmdl.
 52 55  0  0  1  0            999 V2000
   -3.6327    1.6250    0.0306 C   0  0  0  0  0  0
   -2.4956    0.8097    0.0075 C   0  0  0  0  0  0
   -1.1621    1.3241    0.0229 C   0  0  0  0  0  0
   -1.0188    2.7262    0.0603 C   0  0  0  0  0  0
   -2.1466    3.5432    0.0830 C   0  0  0  0  0  0
   -3.4255    3.0012    0.0691 C   0  0  0  0  0  0
   -0.2679    0.1753   -0.0089 C   0  0  0  0  0  0
   -1.0795   -0.9685   -0.0385 C   0  0  0  0  0  0
   -2.3939   -0.5574   -0.0353 N   0  0  0  0  0  0
   -0.6854   -2.3686   -0.1001 C   0  0  0  0  0  0
   -1.6944   -3.2587    0.0049 N   0  0  0  0  0  0
    0.4950   -2.6995   -0.2266 O   0  0  0  0  0  0
   -1.5615   -4.7165   -0.0489 C   0  0  0  0  0  0
   -2.7723   -5.4569    0.5698 C   0  0  0  0  0  0
   -2.6623   -6.9931    0.4994 C   0  0  0  0  0  0
   -2.3487   -7.4893   -0.9211 C   0  0  0  0  0  0
   -1.0770   -6.8251   -1.4729 C   0  0  0  0  0  0
   -1.1562   -5.2863   -1.4351 C   0  0  0  0  0  0
   -4.6318    1.2146    0.0187 H   0  0  0  0  0  0
   -0.0550    3.1974    0.0675 H   0  0  0  0  0  0
   -2.0249    4.6161    0.1114 H   0  0  0  0  0  0
   -4.2784    3.6640    0.0870 H   0  0  0  0  0  0
   -3.1581   -1.2162   -0.0621 H   0  0  0  0  0  0
   -2.6393   -2.9064    0.0363 H   0  0  0  0  0  0
   -0.7302   -4.9682    0.6151 H   0  0  0  0  0  0
   -2.9091   -5.1538    1.6091 H   0  0  0  0  0  0
   -3.6762   -5.1636    0.0329 H   0  0  0  0  0  0
   -1.8793   -7.3302    1.1805 H   0  0  0  0  0  0
   -3.5879   -7.4472    0.8550 H   0  0  0  0  0  0
   -2.2308   -8.5736   -0.9188 H   0  0  0  0  0  0
   -3.1912   -7.2744   -1.5803 H   0  0  0  0  0  0
   -0.2161   -7.1556   -0.8896 H   0  0  0  0  0  0
   -0.8961   -7.1615   -2.4945 H   0  0  0  0  0  0
   -1.8939   -4.9698   -2.1743 H   0  0  0  0  0  0
   -0.1968   -4.8754   -1.7519 H   0  0  0  0  0  0
    3.5230    0.4034    0.0167 C   0  0  0  0  0  0
    2.1803    1.1766   -0.0061 C   0  0  2  0  0  0
    1.1172    0.1689   -0.0067 N   0  0  0  0  0  0
    2.1405    2.0897   -1.2286 C   0  0  0  0  0  0
    2.7431    3.3881   -0.7036 C   0  0  0  0  0  0
    2.2436    3.4707    0.6258 O   0  0  0  0  0  0
    2.1224    2.1606    1.1876 C   0  0  0  0  0  0
    4.3814    1.0764    0.0185 H   0  0  0  0  0  0
    3.6281   -0.2476   -0.8530 H   0  0  0  0  0  0
    3.6084   -0.2260    0.9042 H   0  0  0  0  0  0
    1.5468   -0.7438   -0.0669 H   0  0  0  0  0  0
    2.6941    1.6960   -2.0823 H   0  0  0  0  0  0
    1.1249    2.2691   -1.5796 H   0  0  0  0  0  0
    3.8341    3.3794   -0.6889 H   0  0  0  0  0  0
    2.4429    4.2599   -1.2854 H   0  0  0  0  0  0
    1.1890    2.0905    1.7472 H   0  0  0  0  0  0
    2.9420    1.9929    1.8882 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 38 46  1  0  0  0
 39 40  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
 41 42  1  0  0  0
 42 51  1  0  0  0
 42 52  1  0  0  0
M  END
> <s_m_entry_id>
7564

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34106.3502719641

> <r_psp_Prime_Solv_GB>
-5194.7444530917

> <r_psp_Prime_Coulomb>
-26466.6517461722

> <r_psp_Prime_vdW>
-4049.34767167726

> <r_psp_Prime_Covalent>
4429.3215774494

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.53073105148

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.144713433301

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.049284922548

> <r_psp_Prime_Bond_SGB>
49974.7896364671

> <r_psp_Prime_Angle_Covalent>
2229.23586295099

> <r_psp_Prime_Angle_SGB>
-21654.6624535408

> <r_psp_Prime_Torsion_Covalent>
1732.03642957587

> <r_psp_Prime_NB14_LJ>
4240.38605360016

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25549.8023238198

> <r_psp_Prime_NB14_SGB>
-15620.1658057451

> <r_psp_Prime_NBShort_LJ>
-7874.22297167557

> <r_psp_Prime_NBShort_Lipo>
-2178.53073105148

> <r_psp_Prime_NBShort_Elec>
-53036.787492392

> <r_psp_Prime_NBShort_SGB>
18015.1710123158

> <r_psp_Prime_NBLong_LJ>
-415.510753601852

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1020.33342239994

> <r_psp_Prime_NBLong_SGB>
-1166.43896729555

> <r_psp_Prime_Self_SGB>
-34743.4378752932

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
488

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIMl0xT1tDSDJdW0NIMl1bQ0BdMShbQ0gzXSlbTkhdYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
42.751258

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,40902155-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1302

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-7.85214730209464

> <r_i_glide_ligand_efficiency>
-0.314085892083786

> <r_i_glide_ligand_efficiency_sa>
-0.918392718790004

> <r_i_glide_ligand_efficiency_ln>
-1.86119422046273

> <r_i_glide_gscore>
-7.85214730209464

> <r_i_glide_evdw>
-39.8172225952148

> <r_i_glide_ecoul>
0.0142002571374178

> <r_i_glide_energy>
-39.8030223380774

> <r_i_glide_einternal>
1.37380719184875

> <r_i_glide_emodel>
-55.9085865959455

> <i_i_glide_confnum>
31

> <i_i_glide_posenum>
361

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
40902155

> <s_rge_R1_s_m_title>
40902155

> <s_rge_R1_s_m_entry_id>
17051

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.555

> <s_rge_R1_s_m_smiles>
[*]NC1(C)CCOC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
437

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
555

> <r_rge_R1_r_sd_MW>
101.1469

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
35.25

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.6638

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC1(N)CCOC1

> <i_rge_R1_i_sd_canvasUID>
499

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC1(N)CCOC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
7ad28e17cfb006a497f66b0ea42fd7c8f0709d1bbd8303d7ce0ea746

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-29.805539840796

> <r_psp_MMGBSA_dG_Bind_Coulomb>
5.06778818105158

> <r_psp_MMGBSA_dG_Bind_Covalent>
11.5163886822138

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0471083501199701

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.8273963942215

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
19.8423643912884

> <r_psp_MMGBSA_dG_Bind_vdW>
-40.3575763509193

> <r_psp_Lig_Strain_Energy>
14.7732591264288

> <r_psp_Lig_Strain_Coulomb>
-0.382977609905879

> <r_psp_Lig_Strain_Covalent>
11.516589550327

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.1745961088942

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.0420603070922141

> <r_psp_Lig_Strain_vdW>
3.50711138420569

> <r_psp_Ligand_Energy>
18.7063086104567

> <r_psp_Ligand_Coulomb>
-12.8037204102958

> <r_psp_Ligand_Covalent>
27.3986629457805

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.17870231977581

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-8.0350371204002

> <r_psp_Ligand_vdW>
14.3251055151481

> <r_psp_Complex_Energy>
-34106.3502719641

> <r_psp_Complex_Coulomb>
-26466.6517461722

> <r_psp_Complex_Covalent>
4429.3215774494

> <r_psp_Complex_Hbond>
-550.144713433301

> <r_psp_Complex_Lipo>
-2178.53073105148

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5194.7444530917

> <r_psp_Complex_vdW>
-4049.34767167726

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-44.5787989671735

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
5.45076579091983

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0471083501197427

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.0019925031106

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
19.8844246983826

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-43.8646877351293

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.19222159363184

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.78833239044776

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-7.06480614222086

> <r_i_glide_lipo>
-4.46426871516106

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.211853720258

> <r_i_glide_erotb>
0.812706224514551

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1998

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   341.452

> <r_qp_dipole>
     4.208

> <r_qp_SASA>
   635.923

> <r_qp_FOSA>
   427.940

> <r_qp_FISA>
    55.351

> <r_qp_PISA>
   152.632

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1127.549

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0157019

> <r_qp_ACxDN^.5/SA>
   0.0093403

> <r_qp_glob>
   0.8238546

> <r_qp_QPpolrz>
    37.860

> <r_qp_QPlogPC16>
    10.601

> <r_qp_QPlogPoct>
    17.298

> <r_qp_QPlogPw>
     8.848

> <r_qp_QPlogPo/w>
     3.689

> <r_qp_QPlogS>
    -4.329

> <r_qp_CIQPlogS>
    -3.894

> <r_qp_QPlogHERG>
    -5.836

> <r_qp_QPPCaco>
   737.739

> <r_qp_QPlogBB>
     0.177

> <r_qp_QPPMDCK>
   393.957

> <r_qp_QPlogKp>
    -3.681

> <r_qp_IP(eV)>
     7.419

> <r_qp_EA(eV)>
     0.177

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.633

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    67.761

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00334377486313401

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,40902155
                    3D
 Structure written by MMmdl.
 53 56  0  0  1  0            999 V2000
   -3.3485    1.6398   -0.1425 C   0  0  0  0  0  0
   -2.2826    0.7346   -0.0888 C   0  0  0  0  0  0
   -0.9236    1.1508   -0.0345 C   0  0  0  0  0  0
   -0.6489    2.5301   -0.0429 C   0  0  0  0  0  0
   -1.7064    3.4361   -0.0980 C   0  0  0  0  0  0
   -3.0262    2.9969   -0.1456 C   0  0  0  0  0  0
   -0.0990   -0.0320    0.0194 C   0  0  0  0  0  0
   -0.9751   -1.1291   -0.0235 C   0  0  0  0  0  0
   -2.2642   -0.6383   -0.0800 N   0  0  0  0  0  0
   -0.6644   -2.5497   -0.0135 C   0  0  0  0  0  0
   -1.7304   -3.3770   -0.0357 N   0  0  0  0  0  0
    0.4983   -2.9549    0.0116 O   0  0  0  0  0  0
   -1.6778   -4.8406    0.0005 C   0  0  0  0  0  0
   -1.2064   -5.4443    1.3510 C   0  0  0  0  0  0
   -1.2089   -6.9856    1.3740 C   0  0  0  0  0  0
   -2.5490   -7.5766    0.9070 C   0  0  0  0  0  0
   -2.9374   -7.0470   -0.4828 C   0  0  0  0  0  0
   -2.9697   -5.5066   -0.5319 C   0  0  0  0  0  0
   -4.3771    1.3127   -0.1828 H   0  0  0  0  0  0
    0.3682    2.8913   -0.0058 H   0  0  0  0  0  0
   -1.4993    4.4964   -0.1044 H   0  0  0  0  0  0
   -3.8214    3.7270   -0.1883 H   0  0  0  0  0  0
   -3.0665   -1.2503   -0.1153 H   0  0  0  0  0  0
   -2.6530   -2.9719    0.0159 H   0  0  0  0  0  0
   -0.9129   -5.1335   -0.7237 H   0  0  0  0  0  0
   -0.2057   -5.0891    1.6006 H   0  0  0  0  0  0
   -1.8707   -5.0954    2.1433 H   0  0  0  0  0  0
   -0.4082   -7.3563    0.7320 H   0  0  0  0  0  0
   -0.9779   -7.3405    2.3791 H   0  0  0  0  0  0
   -2.4877   -8.6654    0.8864 H   0  0  0  0  0  0
   -3.3309   -7.3284    1.6264 H   0  0  0  0  0  0
   -2.2260   -7.4174   -1.2227 H   0  0  0  0  0  0
   -3.9098   -7.4467   -0.7731 H   0  0  0  0  0  0
   -3.8141   -5.1717    0.0729 H   0  0  0  0  0  0
   -3.1664   -5.1835   -1.5554 H   0  0  0  0  0  0
    1.4275   -0.0139    0.0859 C   0  0  0  0  0  0
    2.0554    0.0321    1.5180 C   0  0  2  0  0  0
    3.5841    0.0453    1.3039 N   0  3  0  0  0  0
    1.5989   -1.0874    2.4533 C   0  0  0  0  0  0
    1.8748   -0.5532    3.8658 C   0  0  0  0  0  0
    1.9476    0.8658    3.7018 O   0  0  0  0  0  0
    1.5731    1.2175    2.3718 C   0  0  0  0  0  0
    1.8195   -0.8744   -0.4581 H   0  0  0  0  0  0
    1.7798    0.8426   -0.4933 H   0  0  0  0  0  0
    4.0572    0.0890    2.1952 H   0  0  0  0  0  0
    0.5264   -1.2634    2.3640 H   0  0  0  0  0  0
    2.0877   -2.0443    2.2605 H   0  0  0  0  0  0
    1.0673   -0.8376    4.5419 H   0  0  0  0  0  0
    2.8324   -0.9325    4.2250 H   0  0  0  0  0  0
    2.0058    2.1769    2.0836 H   0  0  0  0  0  0
    0.4912    1.3569    2.3562 H   0  0  0  0  0  0
    3.8508    0.8487    0.7531 H   0  0  0  0  0  0
    3.8737   -0.7930    0.8207 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 38 45  1  0  0  0
 38 52  1  0  0  0
 38 53  1  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 42 50  1  0  0  0
 42 51  1  0  0  0
M  CHG  1  38   1
M  END
> <s_m_entry_id>
7156

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34117.109600202

> <r_psp_Prime_Solv_GB>
-5299.86701799761

> <r_psp_Prime_Coulomb>
-26388.1591444953

> <r_psp_Prime_vdW>
-4026.78425939891

> <r_psp_Prime_Covalent>
4427.62598823382

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2180.58986144903

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.604331818489

> <r_psp_Prime_Packing>
-58.3230817161191

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.482710077385

> <r_psp_Prime_Bond_SGB>
49961.0462997614

> <r_psp_Prime_Angle_Covalent>
2231.24956384374

> <r_psp_Prime_Angle_SGB>
-21649.1899340755

> <r_psp_Prime_Torsion_Covalent>
1727.89371431269

> <r_psp_Prime_NB14_LJ>
4245.70391115742

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25570.5231980915

> <r_psp_Prime_NB14_SGB>
-15621.5642529384

> <r_psp_Prime_NBShort_LJ>
-7856.79823264364

> <r_psp_Prime_NBShort_Lipo>
-2180.58986144903

> <r_psp_Prime_NBShort_Elec>
-53032.7447557111

> <r_psp_Prime_NBShort_SGB>
17981.5899385348

> <r_psp_Prime_NBLong_LJ>
-415.689937912688

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1074.06241312428

> <r_psp_Prime_NBLong_SGB>
-1239.05610125386

> <r_psp_Prime_Self_SGB>
-34732.692968026

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
80

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIMl0xT1tDSDJdW0NIMl1bQ0BAXTEoW05IMl0pW0NIMl1jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0102

> <r_epik_Ionization_Penalty_Charging>
  0.0102

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.0101508534238713

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
39.426923

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,40902155-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1300

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.03129488206268

> <r_i_glide_ligand_efficiency>
-0.321251795282507

> <r_i_glide_ligand_efficiency_sa>
-0.9393459468309

> <r_i_glide_ligand_efficiency_ln>
-1.90365756553491

> <r_i_glide_gscore>
-8.03129488206268

> <r_i_glide_evdw>
-24.8446254730225

> <r_i_glide_ecoul>
-3.84275794029236

> <r_i_glide_energy>
-28.6873834133148

> <r_i_glide_einternal>
8.12595653533936

> <r_i_glide_emodel>
-28.8817010718572

> <i_i_glide_confnum>
189

> <i_i_glide_posenum>
314

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
40902155

> <s_rge_R1_s_m_title>
40902155

> <s_rge_R1_s_m_entry_id>
17050

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.555

> <s_rge_R1_s_m_smiles>
[*]CC1(N)CCOC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
437

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
555

> <r_rge_R1_r_sd_MW>
101.1469

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
35.25

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.6638

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC1(N)CCOC1

> <i_rge_R1_i_sd_canvasUID>
499

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC1(N)CCOC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
ec8c93d7fbcaad45ef3805d9983e5ad99b88c901c2fcee073827509a

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-42.0080924289068

> <r_psp_MMGBSA_dG_Bind_Coulomb>
68.9004355784564

> <r_psp_MMGBSA_dG_Bind_Covalent>
10.3353499747154

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.506726735308348

> <r_psp_MMGBSA_dG_Bind_Lipo>
-28.3701648241517

> <r_psp_MMGBSA_dG_Bind_Packing>
-2.47843928891024

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-73.1000088311666

> <r_psp_MMGBSA_dG_Bind_vdW>
-16.7885383024513

> <r_psp_Lig_Strain_Energy>
19.2367450215507

> <r_psp_Lig_Strain_Coulomb>
2.7236191678611

> <r_psp_Lig_Strain_Covalent>
10.335550842827

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.117525874145626

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.45082034734449

> <r_psp_Lig_Strain_vdW>
7.51086948406153

> <r_psp_Ligand_Energy>
20.1495329607439

> <r_psp_Ligand_Coulomb>
1.85623386926093

> <r_psp_Ligand_Covalent>
26.8841124376932

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.69506428739455

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-20.2152288038506

> <r_psp_Ligand_vdW>
13.319479745035

> <r_psp_Complex_Energy>
-34117.109600202

> <r_psp_Complex_Coulomb>
-26388.1591444953

> <r_psp_Complex_Covalent>
4427.62598823382

> <r_psp_Complex_Hbond>
-550.604331818489

> <r_psp_Complex_Lipo>
-2180.58986144903

> <r_psp_Complex_Packing>
-58.3230817161191

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5299.86701799761

> <r_psp_Complex_vdW>
-4026.78425939891

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-61.2448374504092

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
66.1768164105561

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.506726735308121

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-28.4876906982922

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-2.47843928891029

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-71.6491884838206

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-24.2994077865173

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.68032369715627

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.52048554573441

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.95717678659555

> <r_i_glide_lipo>
-4.69688265573567

> <r_i_glide_hbond>
-0.122396185788095

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.10183933695277

> <r_i_glide_erotb>
0.808468261108831

> <r_i_glide_esite>
-0.1

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1818

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   341.452

> <r_qp_dipole>
     7.820

> <r_qp_SASA>
   610.943

> <r_qp_FOSA>
   362.445

> <r_qp_FISA>
    86.991

> <r_qp_PISA>
   161.507

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1107.179

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     5.200

> <r_qp_dip^2/V>
   0.0552390

> <r_qp_ACxDN^.5/SA>
   0.0170229

> <r_qp_glob>
   0.8471811

> <r_qp_QPpolrz>
    36.487

> <r_qp_QPlogPC16>
    11.175

> <r_qp_QPlogPoct>
    21.025

> <r_qp_QPlogPw>
    12.757

> <r_qp_QPlogPo/w>
     2.602

> <r_qp_QPlogS>
    -3.134

> <r_qp_CIQPlogS>
    -3.338

> <r_qp_QPlogHERG>
    -5.501

> <r_qp_QPPCaco>
   369.712

> <r_qp_QPlogBB>
    -0.147

> <r_qp_QPPMDCK>
   186.699

> <r_qp_QPlogKp>
    -4.136

> <r_qp_IP(eV)>
     8.538

> <r_qp_EA(eV)>
     0.596

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.228

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    88.138

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    80.847

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0183408005414262

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,41013466
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.2482    1.7111    0.1778 C   0  0  0  0  0  0
   -2.1976    0.7926    0.0753 C   0  0  0  0  0  0
   -0.8314    1.1908    0.0243 C   0  0  0  0  0  0
   -0.5354    2.5643    0.0910 C   0  0  0  0  0  0
   -1.5788    3.4824    0.1958 C   0  0  0  0  0  0
   -2.9048    3.0614    0.2368 C   0  0  0  0  0  0
   -0.0360   -0.0069   -0.0854 C   0  0  0  0  0  0
   -0.9256   -1.0908   -0.0737 C   0  0  0  0  0  0
   -2.2052   -0.5800    0.0018 N   0  0  0  0  0  0
   -0.6535   -2.5054   -0.2325 C   0  0  0  0  0  0
   -1.6039   -3.3218    0.2662 N   0  0  0  0  0  0
    0.3796   -2.9082   -0.7691 O   0  0  0  0  0  0
   -1.5832   -4.7851    0.2309 C   0  0  0  0  0  0
   -2.5240   -5.4244    1.2811 C   0  0  0  0  0  0
   -2.5423   -6.9651    1.2426 C   0  0  0  0  0  0
   -2.8012   -7.5075   -0.1721 C   0  0  0  0  0  0
   -1.7795   -6.9506   -1.1764 C   0  0  0  0  0  0
   -1.7431   -5.4097   -1.1813 C   0  0  0  0  0  0
   -4.2813    1.3979    0.2124 H   0  0  0  0  0  0
    0.4868    2.9109    0.0649 H   0  0  0  0  0  0
   -1.3553    4.5381    0.2468 H   0  0  0  0  0  0
   -3.6884    3.8006    0.3181 H   0  0  0  0  0  0
   -3.0179   -1.1788   -0.0056 H   0  0  0  0  0  0
   -2.4442   -2.9038    0.6370 H   0  0  0  0  0  0
   -0.5826   -5.0813    0.5569 H   0  0  0  0  0  0
   -2.2499   -5.0931    2.2842 H   0  0  0  0  0  0
   -3.5423   -5.0764    1.0999 H   0  0  0  0  0  0
   -1.5873   -7.3469    1.6072 H   0  0  0  0  0  0
   -3.3007   -7.3427    1.9298 H   0  0  0  0  0  0
   -2.7601   -8.5972   -0.1663 H   0  0  0  0  0  0
   -3.8110   -7.2412   -0.4889 H   0  0  0  0  0  0
   -0.7872   -7.3329   -0.9312 H   0  0  0  0  0  0
   -2.0056   -7.3184   -2.1782 H   0  0  0  0  0  0
   -2.6773   -5.0541   -1.6187 H   0  0  0  0  0  0
   -0.9395   -5.0772   -1.8400 H   0  0  0  0  0  0
    4.4665   -1.3217    0.9650 C   0  0  0  0  0  0
    3.4120   -0.6006    0.2752 N   0  0  0  0  0  0
    3.5354    0.3117   -0.7372 C   0  0  0  0  0  0
    2.2452    0.6929   -1.0542 C   0  0  0  0  0  0
    1.4258   -0.0390   -0.1730 C   0  0  0  0  0  0
    2.1379   -0.8125    0.6221 N   0  0  0  0  0  0
    1.8632    1.5885   -2.0176 O   0  0  0  0  0  0
    5.4397   -1.0283    0.5697 H   0  0  0  0  0  0
    4.3297   -2.3939    0.8180 H   0  0  0  0  0  0
    4.4288   -1.0923    2.0307 H   0  0  0  0  0  0
    4.5002    0.5923   -1.1330 H   0  0  0  0  0  0
    1.7983    2.4755   -1.6567 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 46  1  0  0  0
 39 40  1  0  0  0
 39 42  1  0  0  0
 40 41  2  0  0  0
 42 47  1  0  0  0
M  END
> <s_m_entry_id>
7476

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34134.1193577388

> <r_psp_Prime_Solv_GB>
-5188.66931832303

> <r_psp_Prime_Coulomb>
-26482.451159216

> <r_psp_Prime_vdW>
-4060.21390470577

> <r_psp_Prime_Covalent>
4417.19684493198

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.63098238402

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.098304054393

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.387622844002

> <r_psp_Prime_Bond_SGB>
49978.2663149687

> <r_psp_Prime_Angle_Covalent>
2224.46192292955

> <r_psp_Prime_Angle_SGB>
-21659.2096535016

> <r_psp_Prime_Torsion_Covalent>
1724.34729915843

> <r_psp_Prime_NB14_LJ>
4236.68502748144

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25557.3508160365

> <r_psp_Prime_NB14_SGB>
-15621.6653325819

> <r_psp_Prime_NBShort_LJ>
-7881.76236412598

> <r_psp_Prime_NBShort_Lipo>
-2173.63098238402

> <r_psp_Prime_NBShort_Elec>
-53059.4740878414

> <r_psp_Prime_NBShort_SGB>
18023.3145557694

> <r_psp_Prime_NBLong_LJ>
-415.136568061235

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.67211258893

> <r_psp_Prime_NBLong_SGB>
-1163.25738144292

> <r_psp_Prime_Self_SGB>
-34746.1178215347

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
400

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKG4zKWMoW09IXSlbY0hdbjNbQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
0.999999999788754

> <r_epik_Ionization_Penalty>
  0.0369

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0369

> <r_epik_State_Penalty>
  0.0308

> <r_epik_Charging_Adjusted_Penalty>
0.0308273271437832

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
30.259257

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,41013466-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1310

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-7.81331378405245

> <r_i_glide_ligand_efficiency>
-0.312532551362098

> <r_i_glide_ligand_efficiency_sa>
-0.913850722971174

> <r_i_glide_ligand_efficiency_ln>
-1.85198951294011

> <r_i_glide_gscore>
-7.84411378405245

> <r_i_glide_evdw>
-43.3597068786621

> <r_i_glide_ecoul>
0.244386970996857

> <r_i_glide_energy>
-43.1153199076653

> <r_i_glide_einternal>
1.97330975532532

> <r_i_glide_emodel>
-60.5000923391892

> <i_i_glide_confnum>
30

> <i_i_glide_posenum>
294

> <r_i_glide_eff_state_penalty>
0.0308

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
41013466

> <s_rge_R1_s_m_title>
41013466

> <s_rge_R1_s_m_entry_id>
17056

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.557

> <s_rge_R1_s_m_smiles>
[*]c1c(O)cn(n1)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
439

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
557

> <r_rge_R1_r_sd_MW>
98.1032

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
38.05

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.2581

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cn(c1)ncc1O

> <i_rge_R1_i_sd_canvasUID>
501

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cn(c1)ncc1O

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
d84e8acbd71fd710a3aa1745fd828500e71bed8e1b92a172e14ee341

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-32.7064128508937

> <r_psp_MMGBSA_dG_Bind_Coulomb>
0.629223188534525

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.32844457181

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.000698971211704702

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.8909009301797

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
31.977932746423

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.7504134561796

> <r_psp_Lig_Strain_Energy>
3.55112613516476

> <r_psp_Lig_Strain_Coulomb>
-3.64982998849889

> <r_psp_Lig_Strain_Covalent>
3.32864543992273

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0196075757752328

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
2.26392741869725

> <r_psp_Lig_Strain_vdW>
1.58877568926842

> <r_psp_Ligand_Energy>
-6.16190415407408

> <r_psp_Ligand_Coulomb>
-24.1645684615077

> <r_psp_Ligand_Covalent>
23.4618745387611

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.21544911636066

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-14.0954707068637

> <r_psp_Ligand_vdW>
9.85170959189692

> <r_psp_Complex_Energy>
-34134.1193577388

> <r_psp_Complex_Coulomb>
-26482.451159216

> <r_psp_Complex_Covalent>
4417.19684493198

> <r_psp_Complex_Hbond>
-550.098304054393

> <r_psp_Complex_Lipo>
-2173.63098238402

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.66931832303

> <r_psp_Complex_vdW>
-4060.21390470577

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-36.2575389860067

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
4.27905317699333

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.000698971211477328

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.91050850595

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
29.7140053277271

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.3391891454526

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.30825651403575

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.96238477105362

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-7.75239997776314

> <r_i_glide_lipo>
-3.91722964091614

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.4561240899109

> <r_i_glide_erotb>
0.660567245058171

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2044

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   338.408

> <r_qp_dipole>
     4.480

> <r_qp_SASA>
   647.128

> <r_qp_FOSA>
   328.945

> <r_qp_FISA>
   101.181

> <r_qp_PISA>
   217.003

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1118.851

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.0179371

> <r_qp_ACxDN^.5/SA>
   0.0127135

> <r_qp_glob>
   0.8054207

> <r_qp_QPpolrz>
    38.769

> <r_qp_QPlogPC16>
    11.520

> <r_qp_QPlogPoct>
    19.689

> <r_qp_QPlogPw>
    11.852

> <r_qp_QPlogPo/w>
     3.499

> <r_qp_QPlogS>
    -5.571

> <r_qp_CIQPlogS>
    -4.845

> <r_qp_QPlogHERG>
    -5.715

> <r_qp_QPPCaco>
  1087.435

> <r_qp_QPlogBB>
    -0.657

> <r_qp_QPPMDCK>
   541.624

> <r_qp_QPlogKp>
    -2.332

> <r_qp_IP(eV)>
     8.177

> <r_qp_EA(eV)>
     0.334

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.465

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    85.141

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00423471565238882

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,41013466
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.3838    1.6979   -0.1984 C   0  0  0  0  0  0
   -2.3302    0.7798   -0.1273 C   0  0  0  0  0  0
   -0.9672    1.1800   -0.0510 C   0  0  0  0  0  0
   -0.6750    2.5551   -0.0528 C   0  0  0  0  0  0
   -1.7203    3.4739   -0.1269 C   0  0  0  0  0  0
   -3.0446    3.0508   -0.1970 C   0  0  0  0  0  0
   -0.1606   -0.0123    0.0190 C   0  0  0  0  0  0
   -1.0451   -1.0980   -0.0488 C   0  0  0  0  0  0
   -2.3287   -0.5938   -0.1135 N   0  0  0  0  0  0
   -0.7484   -2.5188   -0.0148 C   0  0  0  0  0  0
   -1.7873   -3.3302   -0.3027 N   0  0  0  0  0  0
    0.3821   -2.9364    0.2378 O   0  0  0  0  0  0
   -1.7491   -4.7939   -0.3334 C   0  0  0  0  0  0
   -1.5634   -5.4745    1.0493 C   0  0  0  0  0  0
   -1.5781   -7.0146    0.9876 C   0  0  0  0  0  0
   -2.8014   -7.5570    0.2314 C   0  0  0  0  0  0
   -2.8968   -6.9524   -1.1784 C   0  0  0  0  0  0
   -2.9079   -5.4112   -1.1534 C   0  0  0  0  0  0
   -4.4156    1.3834   -0.2541 H   0  0  0  0  0  0
    0.3467    2.9016   -0.0002 H   0  0  0  0  0  0
   -1.4995    4.5313   -0.1299 H   0  0  0  0  0  0
   -3.8301    3.7903   -0.2527 H   0  0  0  0  0  0
   -3.1373   -1.1969   -0.1526 H   0  0  0  0  0  0
   -2.6973   -2.9137   -0.4309 H   0  0  0  0  0  0
   -0.8534   -5.0598   -0.9010 H   0  0  0  0  0  0
   -0.6326   -5.1481    1.5147 H   0  0  0  0  0  0
   -2.3731   -5.1576    1.7084 H   0  0  0  0  0  0
   -0.6674   -7.3639    0.4983 H   0  0  0  0  0  0
   -1.5546   -7.4257    1.9975 H   0  0  0  0  0  0
   -2.7461   -8.6443    0.1665 H   0  0  0  0  0  0
   -3.7099   -7.3297    0.7912 H   0  0  0  0  0  0
   -2.0520   -7.2974   -1.7767 H   0  0  0  0  0  0
   -3.7925   -7.3210   -1.6800 H   0  0  0  0  0  0
   -3.8568   -5.0923   -0.7189 H   0  0  0  0  0  0
   -2.8872   -5.0353   -2.1775 H   0  0  0  0  0  0
    1.3575   -0.0139    0.1244 C   0  0  0  0  0  0
    1.9944   -0.0761   -1.1840 N   0  0  0  0  0  0
    2.5274   -1.1763   -1.8059 C   0  0  0  0  0  0
    3.0088   -0.7256   -3.0208 C   0  0  0  0  0  0
    2.7177    0.6439   -3.0195 C   0  0  0  0  0  0
    2.1129    1.0382   -1.9212 N   0  0  0  0  0  0
    3.6295   -1.4525   -4.0001 O   0  0  0  0  0  0
    1.7195    0.8789    0.6372 H   0  0  0  0  0  0
    1.7322   -0.8444    0.7225 H   0  0  0  0  0  0
    2.5115   -2.1503   -1.3394 H   0  0  0  0  0  0
    2.9489    1.3375   -3.8145 H   0  0  0  0  0  0
    3.7187   -2.3722   -3.7408 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 45  1  0  0  0
 39 40  1  0  0  0
 39 42  1  0  0  0
 40 41  2  0  0  0
 40 46  1  0  0  0
 42 47  1  0  0  0
M  END
> <s_m_entry_id>
7445

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34138.535729558

> <r_psp_Prime_Solv_GB>
-5186.60543369837

> <r_psp_Prime_Coulomb>
-26491.4733834635

> <r_psp_Prime_vdW>
-4056.10362067711

> <r_psp_Prime_Covalent>
4418.42848340454

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.88121522625

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.648025206472

> <r_psp_Prime_Packing>
-55.8446431305244

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.899132074372

> <r_psp_Prime_Bond_SGB>
49977.7349681641

> <r_psp_Prime_Angle_Covalent>
2226.66633709142

> <r_psp_Prime_Angle_SGB>
-21660.1455768751

> <r_psp_Prime_Torsion_Covalent>
1724.86301423875

> <r_psp_Prime_NB14_LJ>
4237.71316781965

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25551.8408859242

> <r_psp_Prime_NB14_SGB>
-15616.4549710603

> <r_psp_Prime_NBShort_LJ>
-7879.20791905378

> <r_psp_Prime_NBShort_Lipo>
-2175.88121522625

> <r_psp_Prime_NBShort_Elec>
-53055.0346432247

> <r_psp_Prime_NBShort_SGB>
18016.0520077363

> <r_psp_Prime_NBLong_LJ>
-414.608869442976

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1011.720373837

> <r_psp_Prime_NBLong_SGB>
-1157.99732728676

> <r_psp_Prime_Self_SGB>
-34745.7945343766

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
369

> <i_lp_mmshare_version>
53156

> <s_epik_input>
bjFbY0hdYyhbT0hdKVtjSF1uMVtDSDJdYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0245

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0245

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
28.440716

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,41013466-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1308

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-9.75507759055297

> <r_i_glide_ligand_efficiency>
-0.390203103622119

> <r_i_glide_ligand_efficiency_sa>
-1.14096079527258

> <r_i_glide_ligand_efficiency_ln>
-2.31224572504637

> <r_i_glide_gscore>
-9.75507759055297

> <r_i_glide_evdw>
-44.2215042114258

> <r_i_glide_ecoul>
-2.56845307350159

> <r_i_glide_energy>
-46.7899572849274

> <r_i_glide_einternal>
2.33969473838806

> <r_i_glide_emodel>
-71.3449197434011

> <i_i_glide_confnum>
26

> <i_i_glide_posenum>
111

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
41013466

> <s_rge_R1_s_m_title>
41013466

> <s_rge_R1_s_m_entry_id>
17054

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.557

> <s_rge_R1_s_m_smiles>
[*]Cn(c1)ncc1O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
439

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
557

> <r_rge_R1_r_sd_MW>
98.1032

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
38.05

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.2581

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cn(c1)ncc1O

> <i_rge_R1_i_sd_canvasUID>
501

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cn(c1)ncc1O

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
bb3a7e00a329206bcd211dabdec7acd037ecb54523c3cdb28190253c

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-37.4641720375148

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-8.70965844010789

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.58386585076278

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.550420123290564

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.8761012734094

> <r_psp_MMGBSA_dG_Bind_Packing>
-7.03315471639598e-007

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
32.2524753507605

> <r_psp_MMGBSA_dG_Bind_vdW>
-43.164332698821

> <r_psp_Lig_Strain_Energy>
9.04082816117693

> <r_psp_Lig_Strain_Coulomb>
-0.017836331143041

> <r_psp_Lig_Strain_Covalent>
6.58406671887445

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.02748881001106

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.318181214692231

> <r_psp_Lig_Strain_vdW>
2.18390536876427

> <r_psp_Ligand_Energy>
-5.82051678669552

> <r_psp_Ligand_Coulomb>
-23.8479110803702

> <r_psp_Ligand_Covalent>
21.4380917323691

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.48048161536134

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.3061286865362

> <r_psp_Ligand_vdW>
10.3759128632031

> <r_psp_Complex_Energy>
-34138.535729558

> <r_psp_Complex_Coulomb>
-26491.4733834635

> <r_psp_Complex_Covalent>
4418.42848340454

> <r_psp_Complex_Hbond>
-550.648025206472

> <r_psp_Complex_Lipo>
-2175.88121522625

> <r_psp_Complex_Packing>
-55.8446431305244

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5186.60543369837

> <r_psp_Complex_vdW>
-4056.10362067711

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-46.5050001986456

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-8.69182210900544

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.550420123290337

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.8486124633932

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-7.0331552137759e-007

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
31.9342941360701

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-45.3482380675896

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.49856688150059

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.24785032225089

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.88013148352978

> <r_i_glide_lipo>
-5.30999658468688

> <r_i_glide_hbond>
-0.154502346248541

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.51994454434374

> <r_i_glide_erotb>
0.825709056322713

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
19

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   338.408

> <r_qp_dipole>
     8.450

> <r_qp_SASA>
   638.885

> <r_qp_FOSA>
   270.220

> <r_qp_FISA>
   113.495

> <r_qp_PISA>
   255.171

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1111.352

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.0642526

> <r_qp_ACxDN^.5/SA>
   0.0128775

> <r_qp_glob>
   0.8121627

> <r_qp_QPpolrz>
    37.549

> <r_qp_QPlogPC16>
    11.802

> <r_qp_QPlogPoct>
    19.977

> <r_qp_QPlogPw>
    11.734

> <r_qp_QPlogPo/w>
     3.417

> <r_qp_QPlogS>
    -5.105

> <r_qp_CIQPlogS>
    -4.845

> <r_qp_QPlogHERG>
    -5.788

> <r_qp_QPPCaco>
   831.052

> <r_qp_QPlogBB>
    -0.885

> <r_qp_QPPMDCK>
   405.021

> <r_qp_QPlogKp>
    -2.232

> <r_qp_IP(eV)>
     8.589

> <r_qp_EA(eV)>
     0.639

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.365

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    87.192

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0155509614066408

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,41477527
                    3D
 Structure written by MMmdl.
 51 54  0  0  1  0            999 V2000
   -3.4284   -1.4780    0.0393 C   0  0  0  0  0  0
   -2.2703   -0.6941   -0.0060 C   0  0  0  0  0  0
   -0.9646   -1.2567   -0.0776 C   0  0  0  0  0  0
   -0.8436   -2.6581   -0.1011 C   0  0  0  0  0  0
   -1.9944   -3.4428   -0.0550 C   0  0  0  0  0  0
   -3.2574   -2.8620    0.0133 C   0  0  0  0  0  0
   -0.0206   -0.1661   -0.1173 C   0  0  0  0  0  0
   -0.7723    1.0186   -0.0418 C   0  0  0  0  0  0
   -2.1042    0.6700    0.0018 N   0  0  0  0  0  0
   -0.3682    2.4117   -0.0666 C   0  0  0  0  0  0
    0.9558    2.6225    0.0517 N   0  0  0  0  0  0
   -1.1965    3.3197   -0.1674 O   0  0  0  0  0  0
    1.6310    3.9202    0.0425 C   0  0  0  0  0  0
    3.0619    3.8550    0.6291 C   0  0  0  0  0  0
    3.8030    5.2062    0.6083 C   0  0  0  0  0  0
    3.7784    5.8631   -0.7812 C   0  0  0  0  0  0
    2.3392    6.0187   -1.2982 C   0  0  0  0  0  0
    1.5734    4.6812   -1.3093 C   0  0  0  0  0  0
   -4.4145   -1.0405    0.0915 H   0  0  0  0  0  0
    0.1275   -3.1276   -0.1561 H   0  0  0  0  0  0
   -1.9057   -4.5192   -0.0735 H   0  0  0  0  0  0
   -4.1283   -3.5003    0.0465 H   0  0  0  0  0  0
   -2.8329    1.3685    0.0398 H   0  0  0  0  0  0
    1.5598    1.8130    0.0453 H   0  0  0  0  0  0
    1.0817    4.5491    0.7478 H   0  0  0  0  0  0
    3.0335    3.4753    1.6517 H   0  0  0  0  0  0
    3.6492    3.1442    0.0449 H   0  0  0  0  0  0
    3.3450    5.8796    1.3345 H   0  0  0  0  0  0
    4.8345    5.0667    0.9343 H   0  0  0  0  0  0
    4.2654    6.8381   -0.7402 H   0  0  0  0  0  0
    4.3579    5.2613   -1.4831 H   0  0  0  0  0  0
    1.8052    6.7333   -0.6698 H   0  0  0  0  0  0
    2.3497    6.4473   -2.3010 H   0  0  0  0  0  0
    2.0088    4.0506   -2.0862 H   0  0  0  0  0  0
    0.5391    4.8688   -1.5997 H   0  0  0  0  0  0
    3.7444   -0.6332    2.8561 C   0  0  0  0  0  0
    2.8098    0.0656    1.8593 C   0  0  0  0  0  0
    2.2278   -0.8923    0.8018 C   0  0  2  0  0  0
    3.1971   -1.3556   -0.2758 C   0  0  0  0  0  0
    2.1077   -0.9638   -1.2588 C   0  0  0  0  0  0
    1.3516   -0.2903   -0.2031 N   0  0  0  0  0  0
    4.1266    0.0743    3.5923 H   0  0  0  0  0  0
    4.6016   -1.0791    2.3508 H   0  0  0  0  0  0
    3.2251   -1.4250    3.3971 H   0  0  0  0  0  0
    1.9906    0.5305    2.4099 H   0  0  0  0  0  0
    3.3439    0.8828    1.3724 H   0  0  0  0  0  0
    1.7371   -1.7202    1.3176 H   0  0  0  0  0  0
    4.1087   -0.7620   -0.3663 H   0  0  0  0  0  0
    3.4255   -2.4217   -0.2535 H   0  0  0  0  0  0
    2.4282   -0.2787   -2.0444 H   0  0  0  0  0  0
    1.5658   -1.8022   -1.6993 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 45  1  0  0  0
 37 46  1  0  0  0
 38 41  1  0  0  0
 38 39  1  0  0  0
 38 47  1  0  0  0
 39 40  1  0  0  0
 39 48  1  0  0  0
 39 49  1  0  0  0
 40 41  1  0  0  0
 40 50  1  0  0  0
 40 51  1  0  0  0
M  END
> <s_m_entry_id>
7971

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34057.3261389134

> <r_psp_Prime_Solv_GB>
-5196.19077337751

> <r_psp_Prime_Coulomb>
-26474.1963380419

> <r_psp_Prime_vdW>
-4007.77193314827

> <r_psp_Prime_Covalent>
4449.14448190232

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2180.76185582227

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.129384452626

> <r_psp_Prime_Packing>
-57.0124444127849

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.545817002785

> <r_psp_Prime_Bond_SGB>
49967.754684697

> <r_psp_Prime_Angle_Covalent>
2241.43026957475

> <r_psp_Prime_Angle_SGB>
-21652.5853063311

> <r_psp_Prime_Torsion_Covalent>
1739.16839532479

> <r_psp_Prime_NB14_LJ>
4242.22795970469

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25559.32775136

> <r_psp_Prime_NB14_SGB>
-15623.8002146009

> <r_psp_Prime_NBShort_LJ>
-7835.07568714165

> <r_psp_Prime_NBShort_Lipo>
-2180.76185582227

> <r_psp_Prime_NBShort_Elec>
-53050.1626885469

> <r_psp_Prime_NBShort_SGB>
18019.4536590403

> <r_psp_Prime_NBLong_LJ>
-414.924205711312

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.63859914504

> <r_psp_Prime_NBLong_SGB>
-1169.07036617804

> <r_psp_Prime_Self_SGB>
-34737.9432300048

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
895

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11bQ0gyXVtDQEBIXTFbQ0gyXVtDSDJdTjFjKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0266

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0266

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
26.609264

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,41477527-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1760

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-5.1208382225852

> <r_i_glide_ligand_efficiency>
-0.213368259274383

> <r_i_glide_ligand_efficiency_sa>
-0.615460559859449

> <r_i_glide_ligand_efficiency_ln>
-1.22565156661917

> <r_i_glide_gscore>
-5.1208382225852

> <r_i_glide_evdw>
-5.19621276855469

> <r_i_glide_ecoul>
0.441737115383148

> <r_i_glide_energy>
-4.75447565317154

> <r_i_glide_einternal>
11.2752132415771

> <r_i_glide_emodel>
-18.8170213636139

> <i_i_glide_confnum>
131

> <i_i_glide_posenum>
314

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
41477527

> <s_rge_R1_s_m_title>
41477527

> <s_rge_R1_s_m_entry_id>
17463

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.764

> <s_rge_R1_s_m_smiles>
[*]N1CC[C@@H]1CC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
623

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
764

> <r_rge_R1_r_sd_MW>
85.1475

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
12.03

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.5664

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC[C@H]1CCN1

> <i_rge_R1_i_sd_canvasUID>
705

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC[C@H]1CCN1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
e5517ae0f806b50ad9e3842962a479b0e084feb2f692a9b92d7746a5

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
19.6039382398012

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.71670642515892

> <r_psp_MMGBSA_dG_Bind_Covalent>
32.3822006340333

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0317793694448483

> <r_psp_MMGBSA_dG_Bind_Lipo>
-28.0759319789631

> <r_psp_MMGBSA_dG_Bind_Packing>
-1.16780198557602

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
18.041747162235

> <r_psp_MMGBSA_dG_Bind_vdW>
5.17221020275429

> <r_psp_Lig_Strain_Energy>
43.4527982106138

> <r_psp_Lig_Strain_Coulomb>
-2.73133915585028

> <r_psp_Lig_Strain_Covalent>
32.3824015021476

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0960234513916682

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
1.34675582818211

> <r_psp_Lig_Strain_vdW>
12.5510034875261

> <r_psp_Ligand_Energy>
18.3209635806385

> <r_psp_Ligand_Coulomb>
-8.56381767372737

> <r_psp_Ligand_Covalent>
26.355755446882

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.16129150582795

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-7.68074017715277

> <r_psp_Ligand_vdW>
10.3710574904646

> <r_psp_Complex_Energy>
-34057.3261389134

> <r_psp_Complex_Coulomb>
-26474.1963380419

> <r_psp_Complex_Covalent>
4449.14448190232

> <r_psp_Complex_Hbond>
-550.129384452626

> <r_psp_Complex_Lipo>
-2180.76185582227

> <r_psp_Complex_Packing>
-57.0124444127849

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5196.19077337751

> <r_psp_Complex_vdW>
-4007.77193314827

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-23.8488599707562

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.98536726934617

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.00020086811400688

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0317793694446209

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-27.9799085275667

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-1.16780198557607

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
16.6949913340541

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-7.37879328477675

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
0.816830759991717

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
1.22524613998758

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
4.69212198689374

> <r_i_glide_lipo>
-3.52442823210446

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.11063988427491

> <r_i_glide_erotb>
0.707779964914431

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2472

> <s_rge_R1_s_st_Chirality_1>
3_S_6_4_2_12

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   325.453

> <r_qp_dipole>
     3.976

> <r_qp_SASA>
   611.251

> <r_qp_FOSA>
   388.224

> <r_qp_FISA>
    59.863

> <r_qp_PISA>
   163.164

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1118.246

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0141405

> <r_qp_ACxDN^.5/SA>
   0.0057841

> <r_qp_glob>
   0.8523879

> <r_qp_QPpolrz>
    38.230

> <r_qp_QPlogPC16>
    10.653

> <r_qp_QPlogPoct>
    16.664

> <r_qp_QPlogPw>
     7.437

> <r_qp_QPlogPo/w>
     4.807

> <r_qp_QPlogS>
    -5.778

> <r_qp_CIQPlogS>
    -4.995

> <r_qp_QPlogHERG>
    -4.699

> <r_qp_QPPCaco>
  2680.526

> <r_qp_QPlogBB>
    -0.167

> <r_qp_QPPMDCK>
  1436.168

> <r_qp_QPlogKp>
    -1.760

> <r_qp_IP(eV)>
     8.415

> <r_qp_EA(eV)>
     0.492

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.949

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    51.544

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00943067099794345

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,41477527
                    3D
 Structure written by MMmdl.
 51 54  0  0  1  0            999 V2000
   -3.4271   -1.5007   -0.0397 C   0  0  0  0  0  0
   -2.2730   -0.7119    0.0208 C   0  0  0  0  0  0
   -0.9634   -1.2689    0.0511 C   0  0  0  0  0  0
   -0.8338   -2.6693    0.0181 C   0  0  0  0  0  0
   -1.9805   -3.4587   -0.0445 C   0  0  0  0  0  0
   -3.2476   -2.8834   -0.0725 C   0  0  0  0  0  0
   -0.0250   -0.1752    0.1186 C   0  0  0  0  0  0
   -0.7842    1.0070    0.0951 C   0  0  0  0  0  0
   -2.1146    0.6524    0.0654 N   0  0  0  0  0  0
   -0.3882    2.4008    0.1627 C   0  0  0  0  0  0
    0.9260    2.6278   -0.0188 N   0  0  0  0  0  0
   -1.2171    3.2970    0.3375 O   0  0  0  0  0  0
    1.5879    3.9326   -0.0250 C   0  0  0  0  0  0
    1.6011    4.6722    1.3395 C   0  0  0  0  0  0
    2.3515    6.0179    1.3046 C   0  0  0  0  0  0
    3.7597    5.8856    0.7026 C   0  0  0  0  0  0
    3.7107    5.2508   -0.6966 C   0  0  0  0  0  0
    2.9815    3.8929   -0.6973 C   0  0  0  0  0  0
   -4.4162   -1.0675   -0.0620 H   0  0  0  0  0  0
    0.1408   -3.1340    0.0406 H   0  0  0  0  0  0
   -1.8850   -4.5345   -0.0708 H   0  0  0  0  0  0
   -4.1151   -3.5255   -0.1207 H   0  0  0  0  0  0
   -2.8472    1.3477    0.0661 H   0  0  0  0  0  0
    1.5377    1.8248   -0.0535 H   0  0  0  0  0  0
    0.9922    4.5671   -0.6865 H   0  0  0  0  0  0
    0.5833    4.8443    1.6918 H   0  0  0  0  0  0
    2.0875    4.0347    2.0798 H   0  0  0  0  0  0
    1.7747    6.7356    0.7191 H   0  0  0  0  0  0
    2.4156    6.4320    2.3116 H   0  0  0  0  0  0
    4.2338    6.8665    0.6488 H   0  0  0  0  0  0
    4.3848    5.2792    1.3600 H   0  0  0  0  0  0
    3.2073    5.9314   -1.3851 H   0  0  0  0  0  0
    4.7234    5.1262   -1.0820 H   0  0  0  0  0  0
    3.6092    3.1785   -0.1616 H   0  0  0  0  0  0
    2.8952    3.5312   -1.7231 H   0  0  0  0  0  0
    1.7330    0.4915   -2.9295 C   0  0  0  0  0  0
    2.7857    0.0135   -1.9185 C   0  0  0  0  0  0
    2.2139   -0.9116   -0.8258 C   0  0  1  0  0  0
    3.2045   -1.3414    0.2450 C   0  0  0  0  0  0
    2.1196   -0.9561    1.2352 C   0  0  0  0  0  0
    1.3488   -0.2948    0.1825 N   0  0  0  0  0  0
    2.1867    1.1259   -3.6912 H   0  0  0  0  0  0
    0.9468    1.0716   -2.4469 H   0  0  0  0  0  0
    1.2618   -0.3508   -3.4371 H   0  0  0  0  0  0
    3.5711   -0.5172   -2.4580 H   0  0  0  0  0  0
    3.2647    0.8805   -1.4613 H   0  0  0  0  0  0
    1.7249   -1.7575   -1.3133 H   0  0  0  0  0  0
    3.4540   -2.4030    0.2361 H   0  0  0  0  0  0
    4.1052   -0.7288    0.3164 H   0  0  0  0  0  0
    1.5892   -1.7986    1.6821 H   0  0  0  0  0  0
    2.4395   -0.2655    2.0162 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 45  1  0  0  0
 37 46  1  0  0  0
 38 41  1  0  0  0
 38 39  1  0  0  0
 38 47  1  0  0  0
 39 40  1  0  0  0
 39 48  1  0  0  0
 39 49  1  0  0  0
 40 41  1  0  0  0
 40 50  1  0  0  0
 40 51  1  0  0  0
M  END
> <s_m_entry_id>
7933

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34115.6444624658

> <r_psp_Prime_Solv_GB>
-5192.88215043224

> <r_psp_Prime_Coulomb>
-26465.0502712846

> <r_psp_Prime_vdW>
-4055.94314283431

> <r_psp_Prime_Covalent>
4422.80826867235

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.22687332575

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.09775927366

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.815086597636

> <r_psp_Prime_Bond_SGB>
49965.0069077368

> <r_psp_Prime_Angle_Covalent>
2225.48241677607

> <r_psp_Prime_Angle_SGB>
-21652.973840418

> <r_psp_Prime_Torsion_Covalent>
1728.51076529865

> <r_psp_Prime_NB14_LJ>
4238.5327670656

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25559.5045682326

> <r_psp_Prime_NB14_SGB>
-15618.9669878199

> <r_psp_Prime_NBShort_LJ>
-7879.26755278002

> <r_psp_Prime_NBShort_Lipo>
-2178.22687332575

> <r_psp_Prime_NBShort_Elec>
-53043.151556423

> <r_psp_Prime_NBShort_SGB>
18016.1792872109

> <r_psp_Prime_NBLong_LJ>
-415.208357119889

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.59671690579

> <r_psp_Prime_NBLong_SGB>
-1165.71369061821

> <r_psp_Prime_Self_SGB>
-34736.4138265238

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
857

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11bQ0gyXVtDQEhdMVtDSDJdW0NIMl1OMWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0266

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0266

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
26.628723

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,41477527-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1759

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.43181769712839

> <r_i_glide_ligand_efficiency>
-0.351325737380349

> <r_i_glide_ligand_efficiency_sa>
-1.01339878647594

> <r_i_glide_ligand_efficiency_ln>
-2.01812088582549

> <r_i_glide_gscore>
-8.43181769712839

> <r_i_glide_evdw>
-41.5362701416016

> <r_i_glide_ecoul>
0.970284104347229

> <r_i_glide_energy>
-40.5659860372543

> <r_i_glide_einternal>
12.2342472076416

> <r_i_glide_emodel>
-54.3385448826466

> <i_i_glide_confnum>
95

> <i_i_glide_posenum>
271

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
41477527

> <s_rge_R1_s_m_title>
41477527

> <s_rge_R1_s_m_entry_id>
17463

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.764

> <s_rge_R1_s_m_smiles>
[*]N1CC[C@@H]1CC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
623

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
764

> <r_rge_R1_r_sd_MW>
85.1475

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
12.03

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.5664

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC[C@H]1CCN1

> <i_rge_R1_i_sd_canvasUID>
705

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC[C@H]1CCN1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
93d50633da0015a3bb0c6e3de833bf8ac76b2a93d55d898391a9f1f6

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-32.4889342702663

> <r_psp_MMGBSA_dG_Bind_Coulomb>
10.360181230466

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.98897124151699

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.000154190478610872

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.8589070460143

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
18.3914178008226

> <r_psp_MMGBSA_dG_Bind_vdW>
-43.3704433064891

> <r_psp_Lig_Strain_Energy>
15.7807249485466

> <r_psp_Lig_Strain_Coulomb>
4.28562754040161

> <r_psp_Lig_Strain_Covalent>
6.98917210962849

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.77511840687884

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-2.21889746451573

> <r_psp_Lig_Strain_vdW>
5.94970435615342

> <r_psp_Ligand_Energy>
12.0955125382677

> <r_psp_Ligand_Coulomb>
-16.4946385720985

> <r_psp_Ligand_Covalent>
25.4127716094249

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.84333394225821

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-4.72178787047343

> <r_psp_Ligand_vdW>
10.7425013136729

> <r_psp_Complex_Energy>
-34115.6444624658

> <r_psp_Complex_Coulomb>
-26465.0502712846

> <r_psp_Complex_Covalent>
4422.80826867235

> <r_psp_Complex_Hbond>
-550.09775927366

> <r_psp_Complex_Lipo>
-2178.22687332575

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5192.88215043224

> <r_psp_Complex_vdW>
-4055.94314283431

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.269659218764

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
6.07455369002491

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.000154190478383498

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.6340254528882

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
20.6103152653404

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.3201476626468

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.35370559459443

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.03055839189165

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-7.77609279092526

> <r_i_glide_lipo>
-5.05442527885649

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.15390149175834

> <r_i_glide_erotb>
0.707779964914431

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1188

> <s_rge_R1_s_st_Chirality_1>
3_S_6_4_2_12

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   325.453

> <r_qp_dipole>
     3.942

> <r_qp_SASA>
   597.872

> <r_qp_FOSA>
   382.806

> <r_qp_FISA>
    57.786

> <r_qp_PISA>
   157.281

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1098.611

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0141410

> <r_qp_ACxDN^.5/SA>
   0.0059135

> <r_qp_glob>
   0.8612302

> <r_qp_QPpolrz>
    37.388

> <r_qp_QPlogPC16>
    10.435

> <r_qp_QPlogPoct>
    16.373

> <r_qp_QPlogPw>
     7.351

> <r_qp_QPlogPo/w>
     4.692

> <r_qp_QPlogS>
    -5.537

> <r_qp_CIQPlogS>
    -4.995

> <r_qp_QPlogHERG>
    -4.528

> <r_qp_QPPCaco>
  2804.895

> <r_qp_QPlogBB>
    -0.137

> <r_qp_QPPMDCK>
  1508.324

> <r_qp_QPlogKp>
    -1.742

> <r_qp_IP(eV)>
     8.411

> <r_qp_EA(eV)>
     0.487

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.898

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    50.435

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.017087520155057

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,41557356
                    3D
 Structure written by MMmdl.
 54 57  0  0  1  0            999 V2000
   -3.4368    1.6835    0.1015 C   0  0  0  0  0  0
   -2.3667    0.7833    0.0552 C   0  0  0  0  0  0
   -1.0087    1.2053   -0.0001 C   0  0  0  0  0  0
   -0.7425    2.5865   -0.0198 C   0  0  0  0  0  0
   -1.8047    3.4875    0.0268 C   0  0  0  0  0  0
   -3.1218    3.0420    0.0878 C   0  0  0  0  0  0
   -0.1795    0.0248   -0.0319 C   0  0  0  0  0  0
   -1.0524   -1.0733   -0.0003 C   0  0  0  0  0  0
   -2.3438   -0.5895    0.0409 N   0  0  0  0  0  0
   -0.7435   -2.4888   -0.0786 C   0  0  0  0  0  0
   -1.7397   -3.3129    0.3066 N   0  0  0  0  0  0
    0.3599   -2.8889   -0.4526 O   0  0  0  0  0  0
   -1.6893   -4.7764    0.3115 C   0  0  0  0  0  0
   -2.7504   -5.4138    1.2413 C   0  0  0  0  0  0
   -2.7287   -6.9550    1.2421 C   0  0  0  0  0  0
   -2.7833   -7.5375   -0.1794 C   0  0  0  0  0  0
   -1.6510   -6.9759   -1.0544 C   0  0  0  0  0  0
   -1.6491   -5.4350   -1.0936 C   0  0  0  0  0  0
   -4.4639    1.3514    0.1424 H   0  0  0  0  0  0
    0.2711    2.9546   -0.0738 H   0  0  0  0  0  0
   -1.6038    4.5487    0.0125 H   0  0  0  0  0  0
   -3.9209    3.7682    0.1209 H   0  0  0  0  0  0
   -3.1436   -1.2055    0.0516 H   0  0  0  0  0  0
   -2.6327   -2.9060    0.5412 H   0  0  0  0  0  0
   -0.7365   -5.0441    0.7761 H   0  0  0  0  0  0
   -2.6232   -5.0517    2.2626 H   0  0  0  0  0  0
   -3.7419   -5.0959    0.9145 H   0  0  0  0  0  0
   -1.8230   -7.3035    1.7409 H   0  0  0  0  0  0
   -3.5636   -7.3364    1.8314 H   0  0  0  0  0  0
   -2.7165   -8.6254   -0.1382 H   0  0  0  0  0  0
   -3.7479   -7.3073   -0.6344 H   0  0  0  0  0  0
   -0.6915   -7.3267   -0.6714 H   0  0  0  0  0  0
   -1.7344   -7.3711   -2.0676 H   0  0  0  0  0  0
   -2.5251   -5.1122   -1.6588 H   0  0  0  0  0  0
   -0.7738   -5.0967   -1.6496 H   0  0  0  0  0  0
    1.3453    0.0425   -0.0884 C   0  0  0  0  0  0
    2.0398   -0.1118    1.2948 C   0  0  1  0  0  0
    1.7411   -1.3422    2.0102 N   0  0  0  0  0  0
    3.5522    0.1847    1.1991 C   0  0  0  0  0  0
    3.3791    1.5107    1.9461 N   0  3  1  0  0  0
    3.6576    2.7988    1.1523 C   0  0  0  0  0  0
    1.9101    1.1482    2.1785 C   0  0  0  0  0  0
    1.7066   -0.7469   -0.7474 H   0  0  0  0  0  0
    1.6787    0.9598   -0.5755 H   0  0  0  0  0  0
    1.9885   -2.1380    1.4384 H   0  0  0  0  0  0
    2.2999   -1.4022    2.8491 H   0  0  0  0  0  0
    4.2095   -0.4431    1.8038 H   0  0  0  0  0  0
    3.9715    0.3733    0.2086 H   0  0  0  0  0  0
    3.0799    2.7623    0.2277 H   0  0  0  0  0  0
    4.7305    2.8202    0.9588 H   0  0  0  0  0  0
    3.3489    3.6289    1.7886 H   0  0  0  0  0  0
    1.2734    1.9593    1.8258 H   0  0  0  0  0  0
    1.7850    0.9769    3.2495 H   0  0  0  0  0  0
    3.8984    1.5146    2.8133 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 38 45  1  0  0  0
 38 46  1  0  0  0
 39 40  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 54  1  0  0  0
 41 49  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
M  CHG  1  40   1
M  END
> <s_m_entry_id>
7473

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34096.0266072884

> <r_psp_Prime_Solv_GB>
-5276.81851998012

> <r_psp_Prime_Coulomb>
-26388.0264903792

> <r_psp_Prime_vdW>
-4035.3088172797

> <r_psp_Prime_Covalent>
4427.94163884025

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.40828160559

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.153602896421

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.77983927656

> <r_psp_Prime_Bond_SGB>
49978.0730104053

> <r_psp_Prime_Angle_Covalent>
2234.38901710956

> <r_psp_Prime_Angle_SGB>
-21653.7583155844

> <r_psp_Prime_Torsion_Covalent>
1725.77278245413

> <r_psp_Prime_NB14_LJ>
4241.53502977806

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25593.0960713139

> <r_psp_Prime_NB14_SGB>
-15625.7811741172

> <r_psp_Prime_NBShort_LJ>
-7861.22747747884

> <r_psp_Prime_NBShort_Lipo>
-2177.40828160559

> <r_psp_Prime_NBShort_Elec>
-53046.2597471735

> <r_psp_Prime_NBShort_SGB>
17991.5109107229

> <r_psp_Prime_NBLong_LJ>
-415.616369578916

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1065.13718548033

> <r_psp_Prime_NBLong_SGB>
-1223.18175850652

> <r_psp_Prime_Self_SGB>
-34743.6811929002

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
397

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdQzMoW05IMl0pW0NIMl1OKFtDSDNdKVtDSDJdMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_epik_Ionization_Penalty>
  0.0401

> <r_epik_Ionization_Penalty_Charging>
  0.0036

> <r_epik_Ionization_Penalty_Neutral>
  0.0365

> <r_epik_State_Penalty>
  0.0649

> <r_epik_Charging_Adjusted_Penalty>
0.0685542629817346

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
45.668427

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,41557356-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1317

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-6.38070437659064

> <r_i_glide_ligand_efficiency>
-0.255228175063626

> <r_i_glide_ligand_efficiency_sa>
-0.746291710377

> <r_i_glide_ligand_efficiency_ln>
-1.5124181515321

> <r_i_glide_gscore>
-6.44560437659064

> <r_i_glide_evdw>
-25.6622562408447

> <r_i_glide_ecoul>
-0.873387157917023

> <r_i_glide_energy>
-26.5356433987617

> <r_i_glide_einternal>
4.50236082077026

> <r_i_glide_emodel>
-24.455376923279

> <i_i_glide_confnum>
112

> <i_i_glide_posenum>
230

> <r_i_glide_eff_state_penalty>
0.0649

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
41557356

> <s_rge_R1_s_m_title>
41557356

> <s_rge_R1_s_m_entry_id>
17062

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.560

> <s_rge_R1_s_m_smiles>
[*]CC1(N)CN(C)C1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
442

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
560

> <r_rge_R1_r_sd_MW>
100.1622

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
29.26

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.4566

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC1(N)CN(C)C1

> <i_rge_R1_i_sd_canvasUID>
504

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC1(N)CN(C)C1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
333c6d3d54e5be156608cd47eb9f6926847f043e5e8674d44ea35a6d

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-28.5247714193538

> <r_psp_MMGBSA_dG_Bind_Coulomb>
65.2870810020177

> <r_psp_MMGBSA_dG_Bind_Covalent>
8.30885544999273

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0559978132401966

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.1146693227543

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-52.5989729382291

> <r_psp_MMGBSA_dG_Bind_vdW>
-24.3510677970512

> <r_psp_Lig_Strain_Energy>
15.0030595890692

> <r_psp_Lig_Strain_Coulomb>
-0.199792638957362

> <r_psp_Lig_Strain_Covalent>
8.30905631810479

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.190530706668225

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.412673156567138

> <r_psp_Lig_Strain_vdW>
6.2905920466864

> <r_psp_Ligand_Energy>
27.7492048647706

> <r_psp_Ligand_Coulomb>
5.60224256173707

> <r_psp_Ligand_Covalent>
29.22625756885

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.76897994535155

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-17.6677666793038

> <r_psp_Ligand_vdW>
12.3574513588388

> <r_psp_Complex_Energy>
-34096.0266072884

> <r_psp_Complex_Coulomb>
-26388.0264903792

> <r_psp_Complex_Covalent>
4427.94163884025

> <r_psp_Complex_Hbond>
-550.153602896421

> <r_psp_Complex_Lipo>
-2177.40828160559

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5276.81851998012

> <r_psp_Complex_vdW>
-4035.3088172797

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-43.5278310083741

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
65.4868736409371

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0559978132399692

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.3052000294174

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-53.0116460947947

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-30.6416598437422

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.14099085677415

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.71148628516123

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-6.76122564480667

> <r_i_glide_lipo>
-3.92577843853281

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.91831343866317

> <r_i_glide_erotb>
0.812608386335117

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2444

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   340.467

> <r_qp_dipole>
     6.049

> <r_qp_SASA>
   650.099

> <r_qp_FOSA>
   407.365

> <r_qp_FISA>
    83.708

> <r_qp_PISA>
   159.025

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1155.835

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0316559

> <r_qp_ACxDN^.5/SA>
   0.0107676

> <r_qp_glob>
   0.8193129

> <r_qp_QPpolrz>
    38.411

> <r_qp_QPlogPC16>
    11.570

> <r_qp_QPlogPoct>
    20.348

> <r_qp_QPlogPw>
    11.138

> <r_qp_QPlogPo/w>
     3.489

> <r_qp_QPlogS>
    -4.140

> <r_qp_CIQPlogS>
    -3.628

> <r_qp_QPlogHERG>
    -5.940

> <r_qp_QPPCaco>
   397.191

> <r_qp_QPlogBB>
    -0.171

> <r_qp_QPPMDCK>
   201.742

> <r_qp_QPlogKp>
    -4.085

> <r_qp_IP(eV)>
     8.377

> <r_qp_EA(eV)>
     0.407

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.552

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    93.893

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    75.916

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00202811326878491

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,41557356
                    3D
 Structure written by MMmdl.
 54 57  0  0  1  0            999 V2000
   -3.4731    1.6804    0.0408 C   0  0  0  0  0  0
   -2.3940    0.7899    0.0208 C   0  0  0  0  0  0
   -1.0388    1.2240   -0.0026 C   0  0  0  0  0  0
   -0.7849    2.6075   -0.0183 C   0  0  0  0  0  0
   -1.8560    3.4988    0.0022 C   0  0  0  0  0  0
   -3.1701    3.0416    0.0330 C   0  0  0  0  0  0
   -0.1981    0.0508   -0.0125 C   0  0  0  0  0  0
   -1.0621   -1.0546    0.0002 C   0  0  0  0  0  0
   -2.3585   -0.5825    0.0082 N   0  0  0  0  0  0
   -0.7396   -2.4674   -0.0685 C   0  0  0  0  0  0
   -1.7343   -3.2983    0.3052 N   0  0  0  0  0  0
    0.3727   -2.8591   -0.4248 O   0  0  0  0  0  0
   -1.6735   -4.7613    0.3124 C   0  0  0  0  0  0
   -2.7407   -5.4045    1.2311 C   0  0  0  0  0  0
   -2.7113   -6.9456    1.2312 C   0  0  0  0  0  0
   -2.7503   -7.5272   -0.1910 C   0  0  0  0  0  0
   -1.6121   -6.9604   -1.0550 C   0  0  0  0  0  0
   -1.6165   -5.4194   -1.0925 C   0  0  0  0  0  0
   -4.4978    1.3389    0.0581 H   0  0  0  0  0  0
    0.2260    2.9853   -0.0500 H   0  0  0  0  0  0
   -1.6640    4.5619   -0.0091 H   0  0  0  0  0  0
   -3.9761    3.7607    0.0468 H   0  0  0  0  0  0
   -3.1526   -1.2060   -0.0007 H   0  0  0  0  0  0
   -2.6330   -2.8973    0.5281 H   0  0  0  0  0  0
   -0.7237   -5.0230    0.7864 H   0  0  0  0  0  0
   -2.6263   -5.0431    2.2542 H   0  0  0  0  0  0
   -3.7304   -5.0912    0.8943 H   0  0  0  0  0  0
   -1.8080   -7.2895    1.7377 H   0  0  0  0  0  0
   -3.5494   -7.3318    1.8128 H   0  0  0  0  0  0
   -2.6798   -8.6149   -0.1499 H   0  0  0  0  0  0
   -3.7117   -7.3002   -0.6547 H   0  0  0  0  0  0
   -0.6549   -7.3081   -0.6630 H   0  0  0  0  0  0
   -1.6844   -7.3544   -2.0695 H   0  0  0  0  0  0
   -2.4895   -5.1010   -1.6646 H   0  0  0  0  0  0
   -0.7383   -5.0760   -1.6410 H   0  0  0  0  0  0
    1.3277    0.0801   -0.0308 C   0  0  0  0  0  0
    1.9888   -0.0732    1.3691 C   0  0  1  0  0  0
    1.6553   -1.2921    2.0893 N   0  0  0  0  0  0
    3.5094    0.1938    1.3046 C   0  0  0  0  0  0
    3.3396    1.5166    2.0557 N   0  3  2  0  0  0
    4.1777    1.7170    3.3290 C   0  0  0  0  0  0
    1.8545    1.1970    2.2388 C   0  0  0  0  0  0
    1.7100   -0.7055   -0.6824 H   0  0  0  0  0  0
    1.6689    1.0019   -0.5051 H   0  0  0  0  0  0
    1.8974   -2.0968    1.5279 H   0  0  0  0  0  0
    2.1994   -1.3550    2.9375 H   0  0  0  0  0  0
    4.1473   -0.4726    1.8893 H   0  0  0  0  0  0
    3.9181    0.4159    0.3174 H   0  0  0  0  0  0
    4.0247    0.8501    3.9738 H   0  0  0  0  0  0
    3.8210    2.6363    3.7946 H   0  0  0  0  0  0
    5.2160    1.8059    3.0082 H   0  0  0  0  0  0
    1.2802    2.0189    1.8135 H   0  0  0  0  0  0
    1.6474    1.0394    3.2996 H   0  0  0  0  0  0
    3.4662    2.3045    1.4353 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 38 45  1  0  0  0
 38 46  1  0  0  0
 39 40  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 54  1  0  0  0
 41 49  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
M  CHG  1  40   1
M  END
> <s_m_entry_id>
7497

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34104.1593713023

> <r_psp_Prime_Solv_GB>
-5262.04245185074

> <r_psp_Prime_Coulomb>
-26403.673046863

> <r_psp_Prime_vdW>
-4048.24315405367

> <r_psp_Prime_Covalent>
4433.9782589268

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.70506535864

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.221378115535

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
469.351434308945

> <r_psp_Prime_Bond_SGB>
49998.3375394607

> <r_psp_Prime_Angle_Covalent>
2235.29658598781

> <r_psp_Prime_Angle_SGB>
-21664.0030837933

> <r_psp_Prime_Torsion_Covalent>
1729.33023863005

> <r_psp_Prime_NB14_LJ>
4241.73432666481

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25588.4598175448

> <r_psp_Prime_NB14_SGB>
-15628.3833618707

> <r_psp_Prime_NBShort_LJ>
-7874.74245504682

> <r_psp_Prime_NBShort_Lipo>
-2177.70506535864

> <r_psp_Prime_NBShort_Elec>
-53054.9290014056

> <r_psp_Prime_NBShort_SGB>
18004.5475372298

> <r_psp_Prime_NBLong_LJ>
-415.235025671668

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1062.79613699788

> <r_psp_Prime_NBLong_SGB>
-1214.92393131461

> <r_psp_Prime_Self_SGB>
-34757.6171515626

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
421

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdQzMoW05IMl0pW0NIMl1OKFtDSDNdKVtDSDJdMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_epik_Ionization_Penalty>
  0.0401

> <r_epik_Ionization_Penalty_Charging>
  0.0036

> <r_epik_Ionization_Penalty_Neutral>
  0.0365

> <r_epik_State_Penalty>
  0.0649

> <r_epik_Charging_Adjusted_Penalty>
0.0685542629817346

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
45.697149

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,41557356-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1318

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-7.74208978887125

> <r_i_glide_ligand_efficiency>
-0.30968359155485

> <r_i_glide_ligand_efficiency_sa>
-0.905520313968264

> <r_i_glide_ligand_efficiency_ln>
-1.83510729167126

> <r_i_glide_gscore>
-7.80698978887125

> <r_i_glide_evdw>
-37.2423973083496

> <r_i_glide_ecoul>
-1.01300990581512

> <r_i_glide_energy>
-38.2554072141647

> <r_i_glide_einternal>
5.76996946334839

> <r_i_glide_emodel>
-53.4513736452971

> <i_i_glide_confnum>
217

> <i_i_glide_posenum>
279

> <r_i_glide_eff_state_penalty>
0.0649

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
41557356

> <s_rge_R1_s_m_title>
41557356

> <s_rge_R1_s_m_entry_id>
17062

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.560

> <s_rge_R1_s_m_smiles>
[*]CC1(N)CN(C)C1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
442

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
560

> <r_rge_R1_r_sd_MW>
100.1622

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
29.26

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.4566

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC1(N)CN(C)C1

> <i_rge_R1_i_sd_canvasUID>
504

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC1(N)CN(C)C1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
0f82189401569d1cae3da2ec05152469fd7794f808a24741690ef208

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-39.198270800247

> <r_psp_MMGBSA_dG_Bind_Coulomb>
49.5575984583338

> <r_psp_MMGBSA_dG_Bind_Covalent>
12.5687877642013

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.123773032354507

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.0316489436141

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-38.2021670108807

> <r_psp_MMGBSA_dG_Bind_vdW>
-37.9670680358454

> <r_psp_Lig_Strain_Energy>
19.8560004900387

> <r_psp_Lig_Strain_Coulomb>
1.75625915501495

> <r_psp_Lig_Strain_Covalent>
12.5689886323142

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0694763547949933

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.924717539227174

> <r_psp_Lig_Strain_vdW>
6.38599388714165

> <r_psp_Ligand_Energy>
30.2899402317554

> <r_psp_Ligand_Coulomb>
5.68516862171619

> <r_psp_Ligand_Covalent>
31.0029453411865

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.14878407754545

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-17.2885044772646

> <r_psp_Ligand_vdW>
13.0391148236627

> <r_psp_Complex_Energy>
-34104.1593713023

> <r_psp_Complex_Coulomb>
-26403.673046863

> <r_psp_Complex_Covalent>
4433.9782589268

> <r_psp_Complex_Hbond>
-550.221378115535

> <r_psp_Complex_Lipo>
-2177.70506535864

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5262.04245185074

> <r_psp_Complex_vdW>
-4048.24315405367

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-59.0542712902316

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
47.8013393032779

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.123773032354279

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.101125298404

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-37.2774494716514

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-44.3530619229919

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.56793083200988

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.35189624801482

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.29116485704377

> <r_i_glide_lipo>
-4.48480362761619

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.12072319630042

> <r_i_glide_erotb>
0.812608386335117

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2103

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   340.467

> <r_qp_dipole>
     5.992

> <r_qp_SASA>
   657.687

> <r_qp_FOSA>
   408.798

> <r_qp_FISA>
    80.672

> <r_qp_PISA>
   168.216

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1163.078

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0308729

> <r_qp_ACxDN^.5/SA>
   0.0106434

> <r_qp_glob>
   0.8132397

> <r_qp_QPpolrz>
    38.788

> <r_qp_QPlogPC16>
    11.684

> <r_qp_QPlogPoct>
    20.447

> <r_qp_QPlogPw>
    11.198

> <r_qp_QPlogPo/w>
     3.563

> <r_qp_QPlogS>
    -4.272

> <r_qp_CIQPlogS>
    -3.628

> <r_qp_QPlogHERG>
    -6.082

> <r_qp_QPPCaco>
   424.410

> <r_qp_QPlogBB>
    -0.153

> <r_qp_QPPMDCK>
   216.725

> <r_qp_QPlogKp>
    -3.996

> <r_qp_IP(eV)>
     8.305

> <r_qp_EA(eV)>
     0.332

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.568

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    94.838

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    75.655

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00183671049049078

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,41557356
                    3D
 Structure written by MMmdl.
 54 57  0  0  1  0            999 V2000
   -3.3530    1.6790    0.0170 C   0  0  0  0  0  0
   -2.2790    0.7818    0.0147 C   0  0  0  0  0  0
   -0.9247    1.2069   -0.0769 C   0  0  0  0  0  0
   -0.6627    2.5850   -0.1714 C   0  0  0  0  0  0
   -1.7288    3.4827   -0.1716 C   0  0  0  0  0  0
   -3.0439    3.0357   -0.0788 C   0  0  0  0  0  0
   -0.0893    0.0327   -0.0399 C   0  0  0  0  0  0
   -0.9533   -1.0702    0.0453 C   0  0  0  0  0  0
   -2.2465   -0.5890    0.0939 N   0  0  0  0  0  0
   -0.6291   -2.4844    0.1276 C   0  0  0  0  0  0
   -1.6791   -3.3245    0.0157 N   0  0  0  0  0  0
    0.5302   -2.8737    0.2727 O   0  0  0  0  0  0
   -1.6165   -4.7868    0.0724 C   0  0  0  0  0  0
   -1.2443   -5.3762    1.4595 C   0  0  0  0  0  0
   -1.2345   -6.9174    1.4930 C   0  0  0  0  0  0
   -2.5318   -7.5225    0.9327 C   0  0  0  0  0  0
   -2.8188   -7.0076   -0.4868 C   0  0  0  0  0  0
   -2.8578   -5.4681   -0.5528 C   0  0  0  0  0  0
   -4.3782    1.3460    0.0894 H   0  0  0  0  0  0
    0.3506    2.9511   -0.2436 H   0  0  0  0  0  0
   -1.5325    4.5426   -0.2443 H   0  0  0  0  0  0
   -3.8458    3.7597   -0.0805 H   0  0  0  0  0  0
   -3.0415   -1.2058    0.1745 H   0  0  0  0  0  0
   -2.6067   -2.9297   -0.0246 H   0  0  0  0  0  0
   -0.7951   -5.0777   -0.5879 H   0  0  0  0  0  0
   -0.2693   -5.0098    1.7830 H   0  0  0  0  0  0
   -1.9712   -5.0286    2.1954 H   0  0  0  0  0  0
   -0.3855   -7.2848    0.9143 H   0  0  0  0  0  0
   -1.0751   -7.2641    2.5149 H   0  0  0  0  0  0
   -2.4621   -8.6110    0.9264 H   0  0  0  0  0  0
   -3.3665   -7.2731    1.5896 H   0  0  0  0  0  0
   -2.0510   -7.3784   -1.1676 H   0  0  0  0  0  0
   -3.7639   -7.4173   -0.8455 H   0  0  0  0  0  0
   -3.7491   -5.1347   -0.0187 H   0  0  0  0  0  0
   -2.9764   -5.1560   -1.5915 H   0  0  0  0  0  0
    3.8898   -0.0866    3.9217 C   0  0  0  0  0  0
    3.3080   -0.5713    2.5801 C   0  0  2  0  0  0
    3.6981   -1.9205    2.2059 N   0  0  0  0  0  0
    3.4953    0.4688    1.4561 C   0  0  0  0  0  0
    1.9800    0.5724    1.2505 N   0  3  1  0  0  0
    1.4307    0.0662   -0.0988 C   0  0  0  0  0  0
    1.7903   -0.3231    2.4812 C   0  0  0  0  0  0
    3.5735    0.9287    4.1656 H   0  0  0  0  0  0
    4.9802   -0.0919    3.9015 H   0  0  0  0  0  0
    3.5732   -0.7316    4.7422 H   0  0  0  0  0  0
    3.2890   -2.1657    1.3152 H   0  0  0  0  0  0
    4.7002   -1.9716    2.0898 H   0  0  0  0  0  0
    3.8489    1.4558    1.7600 H   0  0  0  0  0  0
    3.9708    0.1352    0.5314 H   0  0  0  0  0  0
    1.9137   -0.8944   -0.2733 H   0  0  0  0  0  0
    1.8144    0.7771   -0.8315 H   0  0  0  0  0  0
    1.1550   -1.1730    2.2314 H   0  0  0  0  0  0
    1.3450    0.2939    3.2636 H   0  0  0  0  0  0
    1.6484    1.5100    1.4288 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 38 46  1  0  0  0
 38 47  1  0  0  0
 39 40  1  0  0  0
 39 48  1  0  0  0
 39 49  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 54  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
M  CHG  1  40   1
M  END
> <s_m_entry_id>
7520

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34129.0645758514

> <r_psp_Prime_Solv_GB>
-5262.551520208

> <r_psp_Prime_Coulomb>
-26420.9947840515

> <r_psp_Prime_vdW>
-4054.05086084503

> <r_psp_Prime_Covalent>
4431.44792755482

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.89172507238

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.771079241731

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.153011661001

> <r_psp_Prime_Bond_SGB>
50004.117977737

> <r_psp_Prime_Angle_Covalent>
2228.83670334441

> <r_psp_Prime_Angle_SGB>
-21670.3483687527

> <r_psp_Prime_Torsion_Covalent>
1735.45821254941

> <r_psp_Prime_NB14_LJ>
4242.50990043072

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25539.099445917

> <r_psp_Prime_NB14_SGB>
-15615.7416259058

> <r_psp_Prime_NBShort_LJ>
-7881.38874825692

> <r_psp_Prime_NBShort_Lipo>
-2175.89172507238

> <r_psp_Prime_NBShort_Elec>
-53008.4086037451

> <r_psp_Prime_NBShort_SGB>
17983.6371892723

> <r_psp_Prime_NBLong_LJ>
-415.172013018832

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1048.31437377654

> <r_psp_Prime_NBLong_SGB>
-1202.95202141954

> <r_psp_Prime_Self_SGB>
-34761.2646711394

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
444

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdTihbQ0gyXTMpW0NIMl1DMyhbQ0gzXSlbTkgyXSljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_epik_Ionization_Penalty>
  0.0880

> <r_epik_Ionization_Penalty_Charging>
  0.0036

> <r_epik_Ionization_Penalty_Neutral>
  0.0844

> <r_epik_State_Penalty>
  0.1359

> <r_epik_Charging_Adjusted_Penalty>
0.13952734678119

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
42.30485

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,41557356-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1322

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-7.38784747077201

> <r_i_glide_ligand_efficiency>
-0.29551389883088

> <r_i_glide_ligand_efficiency_sa>
-0.864087881142806

> <r_i_glide_ligand_efficiency_ln>
-1.75114124649611

> <r_i_glide_gscore>
-7.52374747077201

> <r_i_glide_evdw>
-33.7232933044434

> <r_i_glide_ecoul>
-0.986100435256958

> <r_i_glide_energy>
-34.7093937397003

> <r_i_glide_einternal>
10.7603216171265

> <r_i_glide_emodel>
-38.5678447105431

> <i_i_glide_confnum>
104

> <i_i_glide_posenum>
340

> <r_i_glide_eff_state_penalty>
0.1359

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
41557356

> <s_rge_R1_s_m_title>
41557356

> <s_rge_R1_s_m_entry_id>
17064

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.560

> <s_rge_R1_s_m_smiles>
[*]CN(C1)CC1(C)N

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
442

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
560

> <r_rge_R1_r_sd_MW>
100.1622

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
29.26

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.4566

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC1(N)CN(C)C1

> <i_rge_R1_i_sd_canvasUID>
504

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC1(N)CN(C)C1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
55fa0bbafe119440024b6ef506a499c0f29f222342c792e36732c139

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-41.3332769810804

> <r_psp_MMGBSA_dG_Bind_Coulomb>
46.9366789939741

> <r_psp_MMGBSA_dG_Bind_Covalent>
11.4065477393069

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.673474158550107

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.6740598399724

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-34.0098193370786

> <r_psp_MMGBSA_dG_Bind_vdW>
-41.319150378662

> <r_psp_Lig_Strain_Energy>
22.4510421209521

> <r_psp_Lig_Strain_Coulomb>
1.52428226815306

> <r_psp_Lig_Strain_Covalent>
11.4067486074206

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.242173996203068

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.168210835706475

> <r_psp_Lig_Strain_vdW>
9.10962641346883

> <r_psp_Ligand_Energy>
7.51974186346322

> <r_psp_Ligand_Coulomb>
-9.01564910250673

> <r_psp_Ligand_Covalent>
29.6348539941048

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.6930328949269

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-21.9899205083262

> <r_psp_Ligand_vdW>
10.5834903751182

> <r_psp_Complex_Energy>
-34129.0645758514

> <r_psp_Complex_Coulomb>
-26420.9947840515

> <r_psp_Complex_Covalent>
4431.44792755482

> <r_psp_Complex_Hbond>
-550.771079241731

> <r_psp_Complex_Lipo>
-2175.89172507238

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5262.551520208

> <r_psp_Complex_vdW>
-4054.05086084503

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-63.7843191019783

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
45.4123967257801

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.67347415854988

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.9162338361707

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-34.178030172784

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.4287767921351

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.65333107924322

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.47999661886483

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.79722530287359

> <r_i_glide_lipo>
-4.66115721255559

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.84111891404082

> <r_i_glide_erotb>
0.812608386335117

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2309

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   340.467

> <r_qp_dipole>
     5.505

> <r_qp_SASA>
   667.351

> <r_qp_FOSA>
   410.903

> <r_qp_FISA>
    83.865

> <r_qp_PISA>
   172.583

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1173.392

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0258235

> <r_qp_ACxDN^.5/SA>
   0.0104892

> <r_qp_glob>
   0.8061935

> <r_qp_QPpolrz>
    39.243

> <r_qp_QPlogPC16>
    11.841

> <r_qp_QPlogPoct>
    20.534

> <r_qp_QPlogPw>
    11.273

> <r_qp_QPlogPo/w>
     3.606

> <r_qp_QPlogS>
    -4.440

> <r_qp_CIQPlogS>
    -3.628

> <r_qp_QPlogHERG>
    -6.217

> <r_qp_QPPCaco>
   395.830

> <r_qp_QPlogBB>
    -0.200

> <r_qp_QPPMDCK>
   200.994

> <r_qp_QPlogKp>
    -4.040

> <r_qp_IP(eV)>
     8.392

> <r_qp_EA(eV)>
     0.441

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.591

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    94.551

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    78.387

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00112938643309629

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,41558558
                    3D
 Structure written by MMmdl.
 53 56  0  0  1  0            999 V2000
   -3.4818   -1.2469    0.1444 C   0  0  0  0  0  0
   -2.3222   -0.4645    0.1172 C   0  0  0  0  0  0
   -1.0168   -1.0342    0.0713 C   0  0  0  0  0  0
   -0.8966   -2.4334    0.0219 C   0  0  0  0  0  0
   -2.0504   -3.2146    0.0420 C   0  0  0  0  0  0
   -3.3127   -2.6311    0.1068 C   0  0  0  0  0  0
   -0.0836    0.0596    0.0985 C   0  0  0  0  0  0
   -0.8229    1.2449    0.0311 C   0  0  0  0  0  0
   -2.1540    0.9028    0.1172 N   0  0  0  0  0  0
   -0.3845    2.6206    0.0239 C   0  0  0  0  0  0
    0.8980    2.7925   -0.3471 N   0  0  0  0  0  0
   -1.1411    3.5408    0.3398 O   0  0  0  0  0  0
    1.6258    4.0613   -0.3652 C   0  0  0  0  0  0
    1.9150    4.6590    1.0379 C   0  0  0  0  0  0
    2.7394    5.9603    0.9993 C   0  0  0  0  0  0
    4.0156    5.8163    0.1555 C   0  0  0  0  0  0
    3.6897    5.3355   -1.2675 C   0  0  0  0  0  0
    2.8816    4.0229   -1.2697 C   0  0  0  0  0  0
   -4.4683   -0.8082    0.1824 H   0  0  0  0  0  0
    0.0736   -2.9047   -0.0316 H   0  0  0  0  0  0
   -1.9649   -4.2910    0.0061 H   0  0  0  0  0  0
   -4.1852   -3.2681    0.1209 H   0  0  0  0  0  0
   -2.8814    1.6034    0.1381 H   0  0  0  0  0  0
    1.4433    1.9676   -0.5538 H   0  0  0  0  0  0
    0.9681    4.7856   -0.8530 H   0  0  0  0  0  0
    0.9830    4.8458    1.5730 H   0  0  0  0  0  0
    2.4735    3.9263    1.6228 H   0  0  0  0  0  0
    2.1251    6.7639    0.5904 H   0  0  0  0  0  0
    2.9981    6.2648    2.0142 H   0  0  0  0  0  0
    4.5430    6.7702    0.1144 H   0  0  0  0  0  0
    4.6959    5.1113    0.6356 H   0  0  0  0  0  0
    3.1242    6.1088   -1.7898 H   0  0  0  0  0  0
    4.6125    5.2024   -1.8335 H   0  0  0  0  0  0
    3.5429    3.2280   -0.9218 H   0  0  0  0  0  0
    2.6009    3.7743   -2.2944 H   0  0  0  0  0  0
    3.4820    0.2149    0.9696 C   0  0  0  0  0  0
    2.0075   -0.0473    1.3244 C   0  0  1  0  0  0
    1.2851   -0.0532    0.0767 O   0  0  0  0  0  0
    1.7811   -1.2981    2.1960 C   0  0  0  0  0  0
    1.2626   -0.4296    3.3484 N   0  3  2  0  0  0
   -0.1725   -0.6987    3.8329 C   0  0  0  0  0  0
    1.4803    0.8218    2.4913 C   0  0  0  0  0  0
    4.1222    0.1997    1.8525 H   0  0  0  0  0  0
    3.6010    1.1887    0.4942 H   0  0  0  0  0  0
    3.8589   -0.5386    0.2770 H   0  0  0  0  0  0
    1.0016   -1.9929    1.8904 H   0  0  0  0  0  0
    2.6818   -1.8076    2.5420 H   0  0  0  0  0  0
   -0.8356   -0.6676    2.9676 H   0  0  0  0  0  0
   -0.4104    0.0859    4.5519 H   0  0  0  0  0  0
   -0.1646   -1.6832    4.3016 H   0  0  0  0  0  0
    2.2244    1.4414    2.9941 H   0  0  0  0  0  0
    0.5306    1.3402    2.3724 H   0  0  0  0  0  0
    1.8999   -0.4482    4.1325 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 53  1  0  0  0
 41 48  1  0  0  0
 41 49  1  0  0  0
 41 50  1  0  0  0
 42 51  1  0  0  0
 42 52  1  0  0  0
M  CHG  1  40   1
M  END
> <s_m_entry_id>
7855

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34108.5236632318

> <r_psp_Prime_Solv_GB>
-5242.45032753302

> <r_psp_Prime_Coulomb>
-26417.0167473819

> <r_psp_Prime_vdW>
-4056.71684963245

> <r_psp_Prime_Covalent>
4434.09559617144

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2180.03346020535

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.149340662959

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.227922807906

> <r_psp_Prime_Bond_SGB>
49966.3337137293

> <r_psp_Prime_Angle_Covalent>
2233.16654792623

> <r_psp_Prime_Angle_SGB>
-21651.2593624862

> <r_psp_Prime_Torsion_Covalent>
1733.70112543731

> <r_psp_Prime_NB14_LJ>
4240.27792675316

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25565.6190726643

> <r_psp_Prime_NB14_SGB>
-15621.3274596315

> <r_psp_Prime_NBShort_LJ>
-7881.99213556273

> <r_psp_Prime_NBShort_Lipo>
-2180.03346020535

> <r_psp_Prime_NBShort_Elec>
-53028.0273373371

> <r_psp_Prime_NBShort_SGB>
18001.4664979242

> <r_psp_Prime_NBLong_LJ>
-415.002640822883

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1045.3915172909

> <r_psp_Prime_NBLong_SGB>
-1199.09334285429

> <r_psp_Prime_Self_SGB>
-34738.5703742146

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
779

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE9DMyhbQ0gzXSlbQ0gyXU4oW0NIM10pW0NIMl0zKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_epik_Ionization_Penalty>
  0.0648

> <r_epik_Ionization_Penalty_Charging>
  0.0648

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0565

> <r_epik_Charging_Adjusted_Penalty>
0.121346816681982

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
46.736977

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,41558558-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1325

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-7.72248794638018

> <r_i_glide_ligand_efficiency>
-0.308899517855207

> <r_i_glide_ligand_efficiency_sa>
-0.903227668564902

> <r_i_glide_ligand_efficiency_ln>
-1.83046106758106

> <r_i_glide_gscore>
-7.77898794638018

> <r_i_glide_evdw>
-35.7991714477539

> <r_i_glide_ecoul>
-0.452660918235779

> <r_i_glide_energy>
-36.2518323659897

> <r_i_glide_einternal>
3.88904452323914

> <r_i_glide_emodel>
-48.8008460283316

> <i_i_glide_confnum>
62

> <i_i_glide_posenum>
379

> <r_i_glide_eff_state_penalty>
0.0565

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
41558558

> <s_rge_R1_s_m_title>
41558558

> <s_rge_R1_s_m_entry_id>
17066

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.561

> <s_rge_R1_s_m_smiles>
[*]OC1(C)CN(C)C1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
443

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
561

> <r_rge_R1_r_sd_MW>
101.1469

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
23.47

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.167

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC1(O)CN(C)C1

> <i_rge_R1_i_sd_canvasUID>
505

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC1(O)CN(C)C1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
23f0bcb6aaed6249958853b446b84a065dabf59818f55607bddb3f99

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-44.0488282457227

> <r_psp_MMGBSA_dG_Bind_Coulomb>
32.5489978709957

> <r_psp_MMGBSA_dG_Bind_Covalent>
8.69362729201839

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0517355797778691

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.9520601327013

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-14.7137074454622

> <r_psp_MMGBSA_dG_Bind_vdW>
-43.573950250709

> <r_psp_Lig_Strain_Energy>
14.1989341613383

> <r_psp_Lig_Strain_Coulomb>
0.222377001579915

> <r_psp_Lig_Strain_Covalent>
8.69382816013309

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.362213506747129

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.239832197055051

> <r_psp_Lig_Strain_vdW>
5.16034768993326

> <r_psp_Ligand_Energy>
30.7762057477605

> <r_psp_Ligand_Coulomb>
9.35006869014368

> <r_psp_Ligand_Covalent>
34.9954430580099

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.55676773516493

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-21.1848397249724

> <r_psp_Ligand_vdW>
10.1723014597443

> <r_psp_Complex_Energy>
-34108.5236632318

> <r_psp_Complex_Coulomb>
-26417.0167473819

> <r_psp_Complex_Covalent>
4434.09559617144

> <r_psp_Complex_Hbond>
-550.149340662959

> <r_psp_Complex_Lipo>
-2180.03346020535

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5242.45032753302

> <r_psp_Complex_vdW>
-4056.71684963245

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-58.2477624070088

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
32.3266208693749

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0517355797776418

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-27.3142736394434

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-14.4738752484054

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.7342979406471

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.76195312982891

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.64292969474336

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.4408923310984

> <r_i_glide_lipo>
-4.72236610332714

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.00723239403881

> <r_i_glide_erotb>
0.808468261108831

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2116

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   341.452

> <r_qp_dipole>
     2.367

> <r_qp_SASA>
   601.976

> <r_qp_FOSA>
   371.345

> <r_qp_FISA>
    68.416

> <r_qp_PISA>
   162.216

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1114.410

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0050288

> <r_qp_ACxDN^.5/SA>
   0.0076352

> <r_qp_glob>
   0.8635402

> <r_qp_QPpolrz>
    37.425

> <r_qp_QPlogPC16>
    10.695

> <r_qp_QPlogPoct>
    16.707

> <r_qp_QPlogPw>
     7.985

> <r_qp_QPlogPo/w>
     4.438

> <r_qp_QPlogS>
    -5.232

> <r_qp_CIQPlogS>
    -5.051

> <r_qp_QPlogHERG>
    -4.514

> <r_qp_QPPCaco>
  2223.891

> <r_qp_QPlogBB>
    -0.289

> <r_qp_QPPMDCK>
  1173.650

> <r_qp_QPlogKp>
    -1.825

> <r_qp_IP(eV)>
     8.518

> <r_qp_EA(eV)>
     0.636

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.775

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    60.631

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0299671132611271

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,41612700
                    3D
 Structure written by MMmdl.
 53 56  0  0  1  0            999 V2000
   -3.2938   -1.3439    0.1677 C   0  0  0  0  0  0
   -2.1857   -0.4935    0.0824 C   0  0  0  0  0  0
   -0.8586   -0.9848   -0.0808 C   0  0  0  0  0  0
   -0.6573   -2.3736   -0.1509 C   0  0  0  0  0  0
   -1.7593   -3.2222   -0.0632 C   0  0  0  0  0  0
   -3.0469   -2.7150    0.0918 C   0  0  0  0  0  0
    0.0060    0.1627   -0.1401 C   0  0  0  0  0  0
   -0.7835    1.3012    0.0311 C   0  0  0  0  0  0
   -2.0923    0.8811    0.1260 N   0  0  0  0  0  0
   -0.4243    2.7002    0.0064 C   0  0  0  0  0  0
    0.8935    2.9407    0.1424 N   0  0  0  0  0  0
   -1.2760    3.5831   -0.1157 O   0  0  0  0  0  0
    1.5379    4.2541    0.1173 C   0  0  0  0  0  0
    2.9390    4.2476    0.7754 C   0  0  0  0  0  0
    3.6516    5.6136    0.7307 C   0  0  0  0  0  0
    3.6852    6.2052   -0.6874 C   0  0  0  0  0  0
    2.2712    6.3078   -1.2815 C   0  0  0  0  0  0
    1.5296    4.9564   -1.2671 C   0  0  0  0  0  0
   -4.2982   -0.9657    0.2898 H   0  0  0  0  0  0
    0.3346   -2.7838   -0.2699 H   0  0  0  0  0  0
   -1.6132   -4.2911   -0.1159 H   0  0  0  0  0  0
   -3.8772   -3.4032    0.1562 H   0  0  0  0  0  0
   -2.8533    1.5378    0.2258 H   0  0  0  0  0  0
    1.5145    2.1450    0.1737 H   0  0  0  0  0  0
    0.9416    4.8992    0.7678 H   0  0  0  0  0  0
    2.8676    3.9130    1.8115 H   0  0  0  0  0  0
    3.5697    3.5261    0.2529 H   0  0  0  0  0  0
    3.1424    6.3088    1.4002 H   0  0  0  0  0  0
    4.6675    5.5139    1.1148 H   0  0  0  0  0  0
    4.1526    7.1906   -0.6683 H   0  0  0  0  0  0
    4.3099    5.5829   -1.3303 H   0  0  0  0  0  0
    1.6946    7.0416   -0.7160 H   0  0  0  0  0  0
    2.3250    6.6881   -2.3023 H   0  0  0  0  0  0
    2.0115    4.3019   -1.9953 H   0  0  0  0  0  0
    0.5059    5.1107   -1.6111 H   0  0  0  0  0  0
    1.3653    0.1402   -0.3059 O   0  0  0  0  0  0
    1.7654   -0.2587   -1.6110 C   0  0  0  0  0  0
    3.2978   -0.3731   -1.6344 C   0  0  1  0  0  0
    3.8729   -1.5523   -0.8347 C   0  0  0  0  0  0
    4.6812   -1.9876   -2.0599 N   0  3  1  0  0  0
    4.6227   -3.4708   -2.4600 C   0  0  0  0  0  0
    3.8864   -0.9928   -2.9105 C   0  0  0  0  0  0
    1.3107   -1.2094   -1.8980 H   0  0  0  0  0  0
    1.4395    0.4866   -2.3393 H   0  0  0  0  0  0
    3.7329    0.5934   -1.3721 H   0  0  0  0  0  0
    4.5633   -1.2845   -0.0336 H   0  0  0  0  0  0
    3.1643   -2.3400   -0.5688 H   0  0  0  0  0  0
    3.5734   -3.7556   -2.5514 H   0  0  0  0  0  0
    5.1261   -4.0276   -1.6689 H   0  0  0  0  0  0
    5.1507   -3.5575   -3.4103 H   0  0  0  0  0  0
    3.1850   -1.5389   -3.5454 H   0  0  0  0  0  0
    4.5870   -0.3617   -3.4590 H   0  0  0  0  0  0
    5.6459   -1.6984   -1.9750 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 43  1  0  0  0
 37 44  1  0  0  0
 38 42  1  0  0  0
 38 39  1  0  0  0
 38 45  1  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 53  1  0  0  0
 41 48  1  0  0  0
 41 49  1  0  0  0
 41 50  1  0  0  0
 42 51  1  0  0  0
 42 52  1  0  0  0
M  CHG  1  40   1
M  END
> <s_m_entry_id>
7958

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34102.7930736433

> <r_psp_Prime_Solv_GB>
-5256.82779011249

> <r_psp_Prime_Coulomb>
-26397.7337323165

> <r_psp_Prime_vdW>
-4053.41819039951

> <r_psp_Prime_Covalent>
4430.51237020009

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.97539554812

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.097801479222

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.092057191562

> <r_psp_Prime_Bond_SGB>
49958.9020217591

> <r_psp_Prime_Angle_Covalent>
2234.11026624846

> <r_psp_Prime_Angle_SGB>
-21647.001518621

> <r_psp_Prime_Torsion_Covalent>
1728.31004676006

> <r_psp_Prime_NB14_LJ>
4241.78080116381

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25575.4695140052

> <r_psp_Prime_NB14_SGB>
-15618.7177896715

> <r_psp_Prime_NBShort_LJ>
-7879.7700898974

> <r_psp_Prime_NBShort_Lipo>
-2178.97539554812

> <r_psp_Prime_NBShort_Elec>
-53028.546705998

> <r_psp_Prime_NBShort_SGB>
17990.793189607

> <r_psp_Prime_NBLong_LJ>
-415.428901665921

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1055.34345967625

> <r_psp_Prime_NBLong_SGB>
-1207.98616775728

> <r_psp_Prime_Self_SGB>
-34732.8175254288

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
882

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11OKFtDSDJdMSlbQ0gyXVtDSF0xW0NIMl1PYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0028

> <r_epik_Ionization_Penalty_Charging>
  0.0028

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.00275775605458845

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
45.80785

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,41612700-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1329

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-7.25651305773987

> <r_i_glide_ligand_efficiency>
-0.290260522309595

> <r_i_glide_ligand_efficiency_sa>
-0.848726915025538

> <r_i_glide_ligand_efficiency_ln>
-1.72001105483273

> <r_i_glide_gscore>
-7.25651305773987

> <r_i_glide_evdw>
-36.0768051147461

> <r_i_glide_ecoul>
-1.64871454238892

> <r_i_glide_energy>
-37.725519657135

> <r_i_glide_einternal>
5.62512683868408

> <r_i_glide_emodel>
-48.7268100971161

> <i_i_glide_confnum>
151

> <i_i_glide_posenum>
208

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
41612700

> <s_rge_R1_s_m_title>
41612700

> <s_rge_R1_s_m_entry_id>
17068

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.562

> <s_rge_R1_s_m_smiles>
[*]OCC1CN(C)C1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
444

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
562

> <r_rge_R1_r_sd_MW>
101.1469

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
23.47

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.3443

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCC1CN(C)C1

> <i_rge_R1_i_sd_canvasUID>
506

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCC1CN(C)C1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
c4f20e29d6888ea3837f522d397fc78061c6e6392f26167aaf04d6cf

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-43.8189506995695

> <r_psp_MMGBSA_dG_Bind_Coulomb>
47.7243801932091

> <r_psp_MMGBSA_dG_Bind_Covalent>
8.78651924254518

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.000196396041246771

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.751346710078

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-33.6477914122806

> <r_psp_MMGBSA_dG_Bind_vdW>
-40.9305156168389

> <r_psp_Lig_Strain_Energy>
16.3677602914631

> <r_psp_Lig_Strain_Coulomb>
3.13417086895948

> <r_psp_Lig_Strain_Covalent>
8.78672011065779

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.63318204250232

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-2.97761190083105

> <r_psp_Lig_Strain_vdW>
6.79129917017453

> <r_psp_Ligand_Energy>
36.2769177900359

> <r_psp_Ligand_Coulomb>
13.4577014332624

> <r_psp_Ligand_Covalent>
31.319325136131

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.69941650056485

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-16.6282183376155

> <r_psp_Ligand_vdW>
10.8275260588228

> <r_psp_Complex_Energy>
-34102.7930736433

> <r_psp_Complex_Coulomb>
-26397.7337323165

> <r_psp_Complex_Covalent>
4430.51237020009

> <r_psp_Complex_Hbond>
-550.097801479222

> <r_psp_Complex_Lipo>
-2178.97539554812

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5256.82779011249

> <r_psp_Complex_vdW>
-4053.41819039951

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-60.1867109909872

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
44.5902093242075

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.000196396041019398

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.3845287525755

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-30.6701795114477

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-47.7218147870176

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.75275802798278

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.62913704197417

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.3864044637859

> <r_i_glide_lipo>
-4.31089552457803

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.8646320093968

> <r_i_glide_erotb>
0.970161913330597

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2350

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   341.452

> <r_qp_dipole>
     2.596

> <r_qp_SASA>
   651.958

> <r_qp_FOSA>
   412.788

> <r_qp_FISA>
    72.622

> <r_qp_PISA>
   166.549

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1171.008

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0057548

> <r_qp_ACxDN^.5/SA>
   0.0070498

> <r_qp_glob>
   0.8241095

> <r_qp_QPpolrz>
    39.090

> <r_qp_QPlogPC16>
    11.234

> <r_qp_QPlogPoct>
    17.168

> <r_qp_QPlogPw>
     7.943

> <r_qp_QPlogPo/w>
     4.757

> <r_qp_QPlogS>
    -5.958

> <r_qp_CIQPlogS>
    -5.051

> <r_qp_QPlogHERG>
    -5.172

> <r_qp_QPPCaco>
  2028.750

> <r_qp_QPlogBB>
    -0.451

> <r_qp_QPPMDCK>
  1062.742

> <r_qp_QPlogKp>
    -1.791

> <r_qp_IP(eV)>
     8.472

> <r_qp_EA(eV)>
     0.578

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.872

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    63.925

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0060890456583435

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,41641592
                    3D
 Structure written by MMmdl.
 53 56  0  0  1  0            999 V2000
   -1.2888    4.7457   -1.6851 C   0  0  0  0  0  0
   -1.0137    3.7197   -0.7740 C   0  0  0  0  0  0
   -0.6692    2.4012   -1.1845 C   0  0  0  0  0  0
   -0.6032    2.1266   -2.5617 C   0  0  0  0  0  0
   -0.8774    3.1450   -3.4730 C   0  0  0  0  0  0
   -1.2128    4.4250   -3.0405 C   0  0  0  0  0  0
   -0.4540    1.6124    0.0019 C   0  0  0  0  0  0
   -0.6774    2.4625    1.0923 C   0  0  0  0  0  0
   -0.9958    3.7120    0.6000 N   0  0  0  0  0  0
   -0.5238    2.1813    2.5061 C   0  0  0  0  0  0
   -1.1146    3.0689    3.3324 N   0  0  0  0  0  0
    0.1133    1.2040    2.9022 O   0  0  0  0  0  0
   -1.1172    3.0054    4.7956 C   0  0  0  0  0  0
   -1.4444    4.3661    5.4569 C   0  0  0  0  0  0
   -1.4720    4.3154    6.9972 C   0  0  0  0  0  0
   -2.3751    3.1893    7.5250 C   0  0  0  0  0  0
   -1.9653    1.8276    6.9417 C   0  0  0  0  0  0
   -1.9378    1.8341    5.4003 C   0  0  0  0  0  0
   -1.5480    5.7438   -1.3637 H   0  0  0  0  0  0
   -0.3434    1.1397   -2.9154 H   0  0  0  0  0  0
   -0.8282    2.9384   -4.5321 H   0  0  0  0  0  0
   -1.4183    5.1901   -3.7750 H   0  0  0  0  0  0
   -1.1771    4.4953    1.2105 H   0  0  0  0  0  0
   -1.7007    3.7817    2.9239 H   0  0  0  0  0  0
   -0.0826    2.8109    5.0908 H   0  0  0  0  0  0
   -0.7289    5.1240    5.1345 H   0  0  0  0  0  0
   -2.4279    4.6954    5.1171 H   0  0  0  0  0  0
   -0.4573    4.1707    7.3718 H   0  0  0  0  0  0
   -1.8060    5.2753    7.3931 H   0  0  0  0  0  0
   -2.3297    3.1563    8.6142 H   0  0  0  0  0  0
   -3.4143    3.4010    7.2686 H   0  0  0  0  0  0
   -0.9776    1.5565    7.3178 H   0  0  0  0  0  0
   -2.6462    1.0526    7.2956 H   0  0  0  0  0  0
   -2.9674    1.9074    5.0462 H   0  0  0  0  0  0
   -1.5524    0.8756    5.0500 H   0  0  0  0  0  0
   -0.0572    0.1454    0.0011 C   0  0  0  0  0  0
    1.4697   -0.0367   -0.0932 C   0  0  0  0  0  0
    1.9350   -1.5072    0.0163 C   0  0  0  0  0  0
    1.4512   -2.4434   -1.1246 C   0  0  0  0  0  0
    1.9482   -3.7675   -1.0551 O   0  0  0  0  0  0
    3.3181   -1.7300    0.6012 C   0  0  0  0  0  0
    2.0876   -2.0727    1.4152 C   0  0  0  0  0  0
   -0.4236   -0.3552    0.8978 H   0  0  0  0  0  0
   -0.5455   -0.3700   -0.8263 H   0  0  0  0  0  0
    1.8299    0.3813   -1.0343 H   0  0  0  0  0  0
    1.9406    0.5583    0.6920 H   0  0  0  0  0  0
    0.3630   -2.5014   -1.1255 H   0  0  0  0  0  0
    1.7339   -2.0247   -2.0910 H   0  0  0  0  0  0
    1.5958   -4.2655   -1.7963 H   0  0  0  0  0  0
    3.9385   -2.5374    0.2119 H   0  0  0  0  0  0
    3.9153   -0.8636    0.8872 H   0  0  0  0  0  0
    1.8218   -1.4429    2.2650 H   0  0  0  0  0  0
    1.8413   -3.1199    1.5921 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 45  1  0  0  0
 37 46  1  0  0  0
 38 42  1  0  0  0
 38 39  1  0  0  0
 38 41  1  0  0  0
 39 40  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
M  END
> <s_m_entry_id>
7752

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34111.1305479335

> <r_psp_Prime_Solv_GB>
-5187.54462733358

> <r_psp_Prime_Coulomb>
-26462.9939271326

> <r_psp_Prime_vdW>
-4051.35017588399

> <r_psp_Prime_Covalent>
4415.37880089729

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.26105603356

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.10702845954

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.919926241386

> <r_psp_Prime_Bond_SGB>
49974.223149899

> <r_psp_Prime_Angle_Covalent>
2223.84032916821

> <r_psp_Prime_Angle_SGB>
-21647.752358477

> <r_psp_Prime_Torsion_Covalent>
1724.61854548769

> <r_psp_Prime_NB14_LJ>
4241.68401129541

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25604.1507371971

> <r_psp_Prime_NB14_SGB>
-15632.2922373523

> <r_psp_Prime_NBShort_LJ>
-7878.21015728744

> <r_psp_Prime_NBShort_Lipo>
-2178.26105603356

> <r_psp_Prime_NBShort_Elec>
-53087.3756279604

> <r_psp_Prime_NBShort_SGB>
18024.6105215139

> <r_psp_Prime_NBLong_LJ>
-414.82402989196

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1020.23096363076

> <r_psp_Prime_NBLong_SGB>
-1160.75173527389

> <r_psp_Prime_Self_SGB>
-34745.5819676434

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
676

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NIMl1DMyhbQ0gyXVtPSF0pW0NIMl1bQ0gyXTMpYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
32.539787

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,41641592-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1333

> <i_i_glide_rotatable_bonds>
8

> <r_i_docking_score>
-7.75918573188397

> <r_i_glide_ligand_efficiency>
-0.310367429275359

> <r_i_glide_ligand_efficiency_sa>
-0.907519867590945

> <r_i_glide_ligand_efficiency_ln>
-1.83915954248935

> <r_i_glide_gscore>
-7.75918573188397

> <r_i_glide_evdw>
-37.3932495117188

> <r_i_glide_ecoul>
-0.899975836277008

> <r_i_glide_energy>
-38.2932253479958

> <r_i_glide_einternal>
6.10151386260986

> <r_i_glide_emodel>
-48.3233556483101

> <i_i_glide_confnum>
68

> <i_i_glide_posenum>
234

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
41641592

> <s_rge_R1_s_m_title>
41641592

> <s_rge_R1_s_m_entry_id>
17070

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.563

> <s_rge_R1_s_m_smiles>
[*]CCC1(CO)CC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
445

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
563

> <r_rge_R1_r_sd_MW>
100.1589

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.1921

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CCC1(CO)CC1

> <i_rge_R1_i_sd_canvasUID>
507

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CCC1(CO)CC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
3444dc87c13f3b2cf1ce44a56f84c697a503950b36a6013af906f630

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-36.800319676353

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.02837463634205

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.17412104488176

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00942337635865442

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.6487578993865

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
29.0939855077895

> <r_psp_MMGBSA_dG_Bind_vdW>
-40.3818703168399

> <r_psp_Lig_Strain_Energy>
10.4841885193389

> <r_psp_Lig_Strain_Coulomb>
0.440627274868746

> <r_psp_Lig_Strain_Covalent>
4.17432191299604

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0144403029546045

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
1.26459001489687

> <r_psp_Lig_Strain_vdW>
4.61908961953183

> <r_psp_Ligand_Energy>
20.9208124766211

> <r_psp_Ligand_Coulomb>
-0.0497385532473515

> <r_psp_Ligand_Covalent>
20.7981540309953

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.08766579669115

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.0868324787797

> <r_psp_Ligand_vdW>
12.3468952743441

> <r_psp_Complex_Energy>
-34111.1305479335

> <r_psp_Complex_Coulomb>
-26462.9939271326

> <r_psp_Complex_Covalent>
4415.37880089729

> <r_psp_Complex_Hbond>
-550.10702845954

> <r_psp_Complex_Lipo>
-2178.26105603356

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.54462733358

> <r_psp_Complex_vdW>
-4051.35017588399

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-47.2845081956402

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.46900191124951

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00942337635842705

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.6343175964266

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
27.829395492894

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-45.0009599363761

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.47201278705412

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.20801918058118

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.72277857988452

> <r_i_glide_lipo>
-4.78100503229133

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.11717233536886

> <r_i_glide_erotb>
1.14365048680371

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2095

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   340.464

> <r_qp_dipole>
     7.120

> <r_qp_SASA>
   672.070

> <r_qp_FOSA>
   415.931

> <r_qp_FISA>
    85.457

> <r_qp_PISA>
   170.682

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1186.363

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0427299

> <r_qp_ACxDN^.5/SA>
   0.0108242

> <r_qp_glob>
   0.8064221

> <r_qp_QPpolrz>
    38.460

> <r_qp_QPlogPC16>
    11.736

> <r_qp_QPlogPoct>
    19.358

> <r_qp_QPlogPw>
    10.066

> <r_qp_QPlogPo/w>
     4.178

> <r_qp_QPlogS>
    -5.491

> <r_qp_CIQPlogS>
    -4.577

> <r_qp_QPlogHERG>
    -5.478

> <r_qp_QPPCaco>
  1532.894

> <r_qp_QPlogBB>
    -0.734

> <r_qp_QPPMDCK>
   784.995

> <r_qp_QPlogKp>
    -1.821

> <r_qp_IP(eV)>
     8.416

> <r_qp_EA(eV)>
     0.435

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.556

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    69.819

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0165784851159571

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,41641592
                    3D
 Structure written by MMmdl.
 53 56  0  0  1  0            999 V2000
    2.9861   -4.3372    1.3986 C   0  0  0  0  0  0
    2.5630   -3.2864    0.5772 C   0  0  0  0  0  0
    2.2422   -1.9950    1.0880 C   0  0  0  0  0  0
    2.3698   -1.7743    2.4715 C   0  0  0  0  0  0
    2.7933   -2.8187    3.2913 C   0  0  0  0  0  0
    3.0920   -4.0713    2.7635 C   0  0  0  0  0  0
    1.8361   -1.1898   -0.0391 C   0  0  0  0  0  0
    1.9655   -1.9765   -1.1865 C   0  0  0  0  0  0
    2.3654   -3.2313   -0.7842 N   0  0  0  0  0  0
    1.6547   -1.6832   -2.5668 C   0  0  0  0  0  0
    1.5251   -0.3733   -2.8468 N   0  0  0  0  0  0
    1.5501   -2.5789   -3.4078 O   0  0  0  0  0  0
    1.2062    0.2019   -4.1549 C   0  0  0  0  0  0
   -0.2211   -0.1113   -4.6804 C   0  0  0  0  0  0
   -0.5500    0.5630   -6.0262 C   0  0  0  0  0  0
   -0.2546    2.0710   -6.0088 C   0  0  0  0  0  0
    1.2035    2.3454   -5.6082 C   0  0  0  0  0  0
    1.5670    1.7046   -4.2543 C   0  0  0  0  0  0
    3.2244   -5.3133    1.0021 H   0  0  0  0  0  0
    2.1497   -0.8113    2.9054 H   0  0  0  0  0  0
    2.8917   -2.6536    4.3543 H   0  0  0  0  0  0
    3.4168   -4.8576    3.4291 H   0  0  0  0  0  0
    2.4942   -3.9834   -1.4461 H   0  0  0  0  0  0
    1.5399    0.2745   -2.0718 H   0  0  0  0  0  0
    1.8806   -0.2782   -4.8685 H   0  0  0  0  0  0
   -0.3656   -1.1878   -4.7796 H   0  0  0  0  0  0
   -0.9500    0.2385   -3.9488 H   0  0  0  0  0  0
    0.0318    0.0894   -6.8186 H   0  0  0  0  0  0
   -1.5975    0.3931   -6.2780 H   0  0  0  0  0  0
   -0.4583    2.5011   -6.9902 H   0  0  0  0  0  0
   -0.9282    2.5695   -5.3099 H   0  0  0  0  0  0
    1.8697    1.9594   -6.3813 H   0  0  0  0  0  0
    1.3803    3.4210   -5.5670 H   0  0  0  0  0  0
    1.0277    2.2495   -3.4779 H   0  0  0  0  0  0
    2.6311    1.8505   -4.0621 H   0  0  0  0  0  0
   -2.0823    0.1029   -1.0793 C   0  0  0  0  0  0
   -1.1910    1.3502   -0.9914 C   0  0  0  0  0  0
   -0.5075    1.5474    0.3811 C   0  0  0  0  0  0
    0.3459    0.3730    0.9054 C   0  0  0  0  0  0
    1.4052    0.1136   -0.0122 O   0  0  0  0  0  0
   -1.2294    2.3976    1.4077 C   0  0  0  0  0  0
   -0.0134    2.9448    0.6994 C   0  0  0  0  0  0
   -2.5912    0.0584   -2.0423 H   0  0  0  0  0  0
   -2.8457    0.1059   -0.3008 H   0  0  0  0  0  0
   -1.4985   -0.8124   -0.9787 H   0  0  0  0  0  0
   -0.4245    1.2921   -1.7624 H   0  0  0  0  0  0
   -1.7900    2.2264   -1.2445 H   0  0  0  0  0  0
    0.7758    0.6222    1.8760 H   0  0  0  0  0  0
   -0.2925   -0.4996    1.0628 H   0  0  0  0  0  0
   -2.2126    2.7982    1.1592 H   0  0  0  0  0  0
   -1.1523    2.1275    2.4614 H   0  0  0  0  0  0
    0.9177    3.0588    1.2557 H   0  0  0  0  0  0
   -0.1426    3.7296   -0.0464 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 46  1  0  0  0
 37 47  1  0  0  0
 38 42  1  0  0  0
 38 39  1  0  0  0
 38 41  1  0  0  0
 39 40  1  0  0  0
 39 48  1  0  0  0
 39 49  1  0  0  0
 41 42  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
M  END
> <s_m_entry_id>
7937

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34112.5519819359

> <r_psp_Prime_Solv_GB>
-5187.12861782226

> <r_psp_Prime_Coulomb>
-26453.9642774454

> <r_psp_Prime_vdW>
-4054.39803049901

> <r_psp_Prime_Covalent>
4408.67365610098

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.3247147126

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.157463570039

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.151357310218

> <r_psp_Prime_Bond_SGB>
49963.3543225221

> <r_psp_Prime_Angle_Covalent>
2223.39520312417

> <r_psp_Prime_Angle_SGB>
-21646.194347069

> <r_psp_Prime_Torsion_Covalent>
1718.1270956666

> <r_psp_Prime_NB14_LJ>
4239.51577194254

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25580.3999018124

> <r_psp_Prime_NB14_SGB>
-15623.1842364736

> <r_psp_Prime_NBShort_LJ>
-7878.93954606221

> <r_psp_Prime_NBShort_Lipo>
-2179.3247147126

> <r_psp_Prime_NBShort_Elec>
-53051.6258718962

> <r_psp_Prime_NBShort_SGB>
18018.3007798218

> <r_psp_Prime_NBLong_LJ>
-414.97425637934

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.26169263832

> <r_psp_Prime_NBLong_SGB>
-1162.46371537955

> <r_psp_Prime_Self_SGB>
-34736.9414212439

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
861

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE9bQ0gyXUMzKFtDSDJdW0NIM10pW0NIMl1bQ0gyXTMpYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
23.437276

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,41641592-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1334

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.8407500916697

> <r_i_glide_ligand_efficiency>
-0.313630003666788

> <r_i_glide_ligand_efficiency_sa>
-0.917059692973488

> <r_i_glide_ligand_efficiency_ln>
-1.85849274004519

> <r_i_glide_gscore>
-7.8407500916697

> <r_i_glide_evdw>
-31.7966270446777

> <r_i_glide_ecoul>
-1.21266198158264

> <r_i_glide_energy>
-33.0092890262604

> <r_i_glide_einternal>
6.00967264175415

> <r_i_glide_emodel>
-32.8011398872622

> <i_i_glide_confnum>
41

> <i_i_glide_posenum>
365

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
41641592

> <s_rge_R1_s_m_title>
41641592

> <s_rge_R1_s_m_entry_id>
17071

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.563

> <s_rge_R1_s_m_smiles>
[*]OCC1(CC)CC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
445

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
563

> <r_rge_R1_r_sd_MW>
100.1589

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.1921

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CCC1(CO)CC1

> <i_rge_R1_i_sd_canvasUID>
507

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CCC1(CO)CC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
4a1dee427b4b3857842cd7f5544aa4ad7224209026dcf18904dc6d0c

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-44.0178809502177

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.3091412333888

> <r_psp_MMGBSA_dG_Bind_Covalent>
-0.796754786474594

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0598584868577063

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.9908113952815

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
29.1631434895235

> <r_psp_MMGBSA_dG_Bind_vdW>
-42.0244585376499

> <r_psp_Lig_Strain_Energy>
5.00210510819477

> <r_psp_Lig_Strain_Coulomb>
2.59039008545319

> <r_psp_Lig_Strain_Covalent>
-0.796553918361639

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.00436253262838315

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.5841646482256

> <r_psp_Lig_Strain_vdW>
4.78807105670044

> <r_psp_Ligand_Energy>
26.7169397481189

> <r_psp_Ligand_Coulomb>
8.26067773097269

> <r_psp_Ligand_Covalent>
19.063885066046

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.80927097983551

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.73998094919514

> <r_psp_Ligand_vdW>
10.9416288801309

> <r_psp_Complex_Energy>
-34112.5519819359

> <r_psp_Complex_Coulomb>
-26453.9642774454

> <r_psp_Complex_Covalent>
4408.67365610098

> <r_psp_Complex_Hbond>
-550.157463570039

> <r_psp_Complex_Lipo>
-2179.3247147126

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.12861782226

> <r_psp_Complex_vdW>
-4054.39803049901

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.0199860583598

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.89953131888251

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.059858486857479

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.9951739279049

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
30.7473081377502

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.8125295943551

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.76071523800871

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.64107285701306

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.4335568946481

> <r_i_glide_lipo>
-5.04858441670421

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.00070687132596

> <r_i_glide_erotb>
0.980271845831755

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2009

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   340.464

> <r_qp_dipole>
     3.337

> <r_qp_SASA>
   624.941

> <r_qp_FOSA>
   390.172

> <r_qp_FISA>
    60.903

> <r_qp_PISA>
   173.867

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1145.996

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0097145

> <r_qp_ACxDN^.5/SA>
   0.0073546

> <r_qp_glob>
   0.8474508

> <r_qp_QPpolrz>
    37.517

> <r_qp_QPlogPC16>
    10.985

> <r_qp_QPlogPoct>
    16.672

> <r_qp_QPlogPw>
     7.627

> <r_qp_QPlogPo/w>
     4.697

> <r_qp_QPlogS>
    -5.313

> <r_qp_CIQPlogS>
    -5.031

> <r_qp_QPlogHERG>
    -4.830

> <r_qp_QPPCaco>
  2620.343

> <r_qp_QPlogBB>
    -0.363

> <r_qp_QPPMDCK>
  1401.347

> <r_qp_QPlogKp>
    -1.453

> <r_qp_IP(eV)>
     8.328

> <r_qp_EA(eV)>
     0.482

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.770

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    54.902

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.058260003244135

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,41997772
                    3D
 Structure written by MMmdl.
 53 56  0  0  1  0            999 V2000
   -3.1492   -1.6240    0.1307 C   0  0  0  0  0  0
   -2.1678   -0.6268    0.1559 C   0  0  0  0  0  0
   -0.7790   -0.9173    0.0332 C   0  0  0  0  0  0
   -0.3866   -2.2563   -0.1342 C   0  0  0  0  0  0
   -1.3618   -3.2515   -0.1621 C   0  0  0  0  0  0
   -2.7119   -2.9387   -0.0303 C   0  0  0  0  0  0
   -0.0803    0.3390    0.1246 C   0  0  0  0  0  0
   -1.0338    1.3496    0.2372 C   0  0  0  0  0  0
   -2.2724    0.7406    0.2813 N   0  0  0  0  0  0
   -0.8238    2.7815    0.3092 C   0  0  0  0  0  0
   -1.9470    3.5254    0.3747 N   0  0  0  0  0  0
    0.3102    3.2628    0.3119 O   0  0  0  0  0  0
   -2.0060    4.9879    0.4304 C   0  0  0  0  0  0
   -1.5213    5.7163   -0.8525 C   0  0  0  0  0  0
   -1.6485    7.2506   -0.7795 C   0  0  0  0  0  0
   -3.0546    7.7003   -0.3523 C   0  0  0  0  0  0
   -3.4630    7.0548    0.9815 C   0  0  0  0  0  0
   -3.3693    5.5167    0.9385 C   0  0  0  0  0  0
   -4.2006   -1.3953    0.2259 H   0  0  0  0  0  0
    0.6551   -2.5186   -0.2339 H   0  0  0  0  0  0
   -1.0656   -4.2828   -0.2870 H   0  0  0  0  0  0
   -3.4404   -3.7360   -0.0566 H   0  0  0  0  0  0
   -3.1247    1.2729    0.3774 H   0  0  0  0  0  0
   -2.8351    3.0556    0.2812 H   0  0  0  0  0  0
   -1.2989    5.2868    1.2087 H   0  0  0  0  0  0
   -0.4842    5.4593   -1.0707 H   0  0  0  0  0  0
   -2.1163    5.3704   -1.6991 H   0  0  0  0  0  0
   -0.9149    7.6392   -0.0715 H   0  0  0  0  0  0
   -1.3968    7.6889   -1.7459 H   0  0  0  0  0  0
   -3.0870    8.7869   -0.2647 H   0  0  0  0  0  0
   -3.7761    7.4342   -1.1262 H   0  0  0  0  0  0
   -2.8204    7.4335    1.7777 H   0  0  0  0  0  0
   -4.4779    7.3564    1.2435 H   0  0  0  0  0  0
   -4.1560    5.1558    0.2737 H   0  0  0  0  0  0
   -3.5839    5.1155    1.9301 H   0  0  0  0  0  0
    3.3593   -1.5803   -0.4444 C   0  0  0  0  0  0
    3.4632   -0.3568    0.4790 C   0  0  0  0  0  0
    2.1176    0.0727    1.1197 C   0  0  0  0  0  0
    1.2768    0.5261    0.0415 O   0  0  0  0  0  0
    2.2480    1.1566    2.2073 C   0  0  0  0  0  0
    2.3041    0.0315    3.2526 C   0  0  0  0  0  0
    1.5753   -0.8613    2.2356 C   0  0  0  0  0  0
    4.3222   -1.7990   -0.9065 H   0  0  0  0  0  0
    2.6405   -1.4145   -1.2475 H   0  0  0  0  0  0
    3.0515   -2.4689    0.1064 H   0  0  0  0  0  0
    4.2313   -0.5163    1.2366 H   0  0  0  0  0  0
    3.8210    0.4670   -0.1405 H   0  0  0  0  0  0
    3.1310    1.7932    2.1403 H   0  0  0  0  0  0
    1.3682    1.7946    2.3042 H   0  0  0  0  0  0
    3.3170   -0.3025    3.4856 H   0  0  0  0  0  0
    1.7650    0.2251    4.1805 H   0  0  0  0  0  0
    0.4943   -0.8578    2.3758 H   0  0  0  0  0  0
    1.9205   -1.8948    2.2000 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 46  1  0  0  0
 37 47  1  0  0  0
 38 42  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
M  END
> <s_m_entry_id>
7984

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34102.3729210707

> <r_psp_Prime_Solv_GB>
-5188.54074362932

> <r_psp_Prime_Coulomb>
-26476.8584887358

> <r_psp_Prime_vdW>
-4048.06691041691

> <r_psp_Prime_Covalent>
4436.4732926907

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.98366476486

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.143872226879

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.098219169861

> <r_psp_Prime_Bond_SGB>
49972.5964337049

> <r_psp_Prime_Angle_Covalent>
2230.62677879566

> <r_psp_Prime_Angle_SGB>
-21656.6377221976

> <r_psp_Prime_Torsion_Covalent>
1738.74829472519

> <r_psp_Prime_NB14_LJ>
4241.31796461308

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25559.7181299525

> <r_psp_Prime_NB14_SGB>
-15621.5903200047

> <r_psp_Prime_NBShort_LJ>
-7874.73579312346

> <r_psp_Prime_NBShort_Lipo>
-2178.98366476486

> <r_psp_Prime_NBShort_Elec>
-53052.7793494002

> <r_psp_Prime_NBShort_SGB>
18024.0548204803

> <r_psp_Prime_NBLong_LJ>
-414.649081906524

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.20273071188

> <r_psp_Prime_NBLong_SGB>
-1166.09889111261

> <r_psp_Prime_Self_SGB>
-34740.8650644996

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
908

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE9DMyhbQ0gyXVtDSDNdKVtDSDJdW0NIMl1bQ0gyXTMpYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
51.827192

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,41997772-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1336

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.39523904453732

> <r_i_glide_ligand_efficiency>
-0.335809561781493

> <r_i_glide_ligand_efficiency_sa>
-0.981913114257022

> <r_i_glide_ligand_efficiency_ln>
-1.98992323856784

> <r_i_glide_gscore>
-8.39523904453732

> <r_i_glide_evdw>
-36.1854934692383

> <r_i_glide_ecoul>
-0.607264339923859

> <r_i_glide_energy>
-36.7927578091621

> <r_i_glide_einternal>
8.86049842834473

> <r_i_glide_emodel>
-51.1561753819978

> <i_i_glide_confnum>
49

> <i_i_glide_posenum>
85

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
41997772

> <s_rge_R1_s_m_title>
41997772

> <s_rge_R1_s_m_entry_id>
17075

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.565

> <s_rge_R1_s_m_smiles>
[*]OC1(CC)CCC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
447

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
565

> <r_rge_R1_r_sd_MW>
100.1589

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.3166

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CCC1(O)CCC1

> <i_rge_R1_i_sd_canvasUID>
509

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CCC1(O)CCC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
2bc22b72cd18fd94a1da2a388098362058a311fedcf6bc2177f7a804

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-37.7060788652234

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.60982901686293

> <r_psp_MMGBSA_dG_Bind_Covalent>
0.602564649744636

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0462671436985147

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.752907792717

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.437120838812

> <r_psp_MMGBSA_dG_Bind_vdW>
-36.3367604004197

> <r_psp_Lig_Strain_Energy>
7.1827513427456

> <r_psp_Lig_Strain_Coulomb>
2.1524830955315

> <r_psp_Lig_Strain_Covalent>
0.602765517858472

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.383834377167772

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.013029320806524

> <r_psp_Lig_Strain_vdW>
4.03063903138137

> <r_psp_Ligand_Energy>
30.5841985283725

> <r_psp_Ligand_Coulomb>
-13.3328457759719

> <r_psp_Ligand_Covalent>
45.4642022195504

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.70612463466464

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.4260841055428

> <r_psp_Ligand_vdW>
11.5850508250013

> <r_psp_Complex_Energy>
-34102.3729210707

> <r_psp_Complex_Coulomb>
-26476.8584887358

> <r_psp_Complex_Covalent>
4436.4732926907

> <r_psp_Complex_Hbond>
-550.143872226879

> <r_psp_Complex_Lipo>
-2178.98366476486

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.54074362932

> <r_psp_Complex_vdW>
-4048.06691041691

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-44.8888302079213

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.7623121124343

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0462671436982873

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.1367421698801

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.4240915180071

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-40.3673994318056

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.50824315460894

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.2623647319134

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.93747065105936

> <r_i_glide_lipo>
-5.43452366967675

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.87724425526987

> <r_i_glide_erotb>
0.816893204859796

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1245

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   340.464

> <r_qp_dipole>
     6.393

> <r_qp_SASA>
   655.299

> <r_qp_FOSA>
   458.133

> <r_qp_FISA>
    46.204

> <r_qp_PISA>
   150.961

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1160.637

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0352118

> <r_qp_ACxDN^.5/SA>
   0.0070139

> <r_qp_glob>
   0.8150608

> <r_qp_QPpolrz>
    38.526

> <r_qp_QPlogPC16>
    10.841

> <r_qp_QPlogPoct>
    17.179

> <r_qp_QPlogPw>
     7.665

> <r_qp_QPlogPo/w>
     4.853

> <r_qp_QPlogS>
    -6.017

> <r_qp_CIQPlogS>
    -4.966

> <r_qp_QPlogHERG>
    -5.244

> <r_qp_QPPCaco>
  3611.980

> <r_qp_QPlogBB>
    -0.202

> <r_qp_QPPMDCK>
  1982.470

> <r_qp_QPlogKp>
    -1.359

> <r_qp_IP(eV)>
     8.329

> <r_qp_EA(eV)>
     0.446

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.840

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    54.134

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0143069841614365

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,42180167
                    3D
 Structure written by MMmdl.
 53 56  0  0  1  0            999 V2000
   -3.2495    1.6375    0.2087 C   0  0  0  0  0  0
   -2.2096    0.7075    0.1027 C   0  0  0  0  0  0
   -0.8456    1.0927   -0.0276 C   0  0  0  0  0  0
   -0.5396    2.4647   -0.0514 C   0  0  0  0  0  0
   -1.5723    3.3950    0.0527 C   0  0  0  0  0  0
   -2.8969    2.9867    0.1802 C   0  0  0  0  0  0
   -0.0544   -0.1095   -0.1069 C   0  0  0  0  0  0
   -0.9524   -1.1846   -0.0348 C   0  0  0  0  0  0
   -2.2246   -0.6663    0.0980 N   0  0  0  0  0  0
   -0.6636   -2.6081   -0.0434 C   0  0  0  0  0  0
   -1.7421   -3.4183   -0.0695 N   0  0  0  0  0  0
    0.4951   -3.0269   -0.0335 O   0  0  0  0  0  0
   -1.7128   -4.8830   -0.0652 C   0  0  0  0  0  0
   -1.1757   -5.5285    1.2410 C   0  0  0  0  0  0
   -1.2001   -7.0695    1.2232 C   0  0  0  0  0  0
   -2.5763   -7.6268    0.8257 C   0  0  0  0  0  0
   -3.0380   -7.0572   -0.5255 C   0  0  0  0  0  0
   -3.0436   -5.5155   -0.5401 C   0  0  0  0  0  0
   -4.2817    1.3346    0.3080 H   0  0  0  0  0  0
    0.4815    2.8026   -0.1493 H   0  0  0  0  0  0
   -1.3422    4.4504    0.0346 H   0  0  0  0  0  0
   -3.6720    3.7353    0.2588 H   0  0  0  0  0  0
   -3.0370   -1.2602    0.1781 H   0  0  0  0  0  0
   -2.6576   -3.0003    0.0022 H   0  0  0  0  0  0
   -0.9932   -5.1685   -0.8369 H   0  0  0  0  0  0
   -0.1572   -5.1957    1.4440 H   0  0  0  0  0  0
   -1.7898   -5.1919    2.0778 H   0  0  0  0  0  0
   -0.4478   -7.4330    0.5212 H   0  0  0  0  0  0
   -0.9115   -7.4557    2.2016 H   0  0  0  0  0  0
   -2.5361   -8.7157    0.7758 H   0  0  0  0  0  0
   -3.3084   -7.3829    1.5973 H   0  0  0  0  0  0
   -2.3796   -7.4229   -1.3151 H   0  0  0  0  0  0
   -4.0336   -7.4329   -0.7650 H   0  0  0  0  0  0
   -3.8475   -5.1794    0.1171 H   0  0  0  0  0  0
   -3.2902   -5.1672   -1.5442 H   0  0  0  0  0  0
    1.4559   -0.1414   -0.2590 C   0  0  0  0  0  0
    2.0572   -0.4696    1.1153 N   0  3  0  0  0  0
    3.5796   -0.6766    1.0986 C   0  0  0  0  0  0
    4.0552   -1.1137    2.4979 C   0  0  0  0  0  0
    3.6642   -2.5448    2.9011 C   0  0  0  0  0  0
    5.0890   -2.9756    2.8487 O   0  0  0  0  0  0
    5.5164   -1.5815    2.5416 C   0  0  0  0  0  0
    1.8107   -0.9256   -0.9292 H   0  0  0  0  0  0
    1.9024    0.8098   -0.5515 H   0  0  0  0  0  0
    3.7671   -1.4333    0.3342 H   0  0  0  0  0  0
    4.0021    0.2808    0.7903 H   0  0  0  0  0  0
    3.8110   -0.3514    3.2396 H   0  0  0  0  0  0
    3.2989   -2.6673    3.9217 H   0  0  0  0  0  0
    3.0956   -3.1197    2.1678 H   0  0  0  0  0  0
    6.0560   -1.5806    1.5931 H   0  0  0  0  0  0
    6.1105   -1.2058    3.3758 H   0  0  0  0  0  0
    1.8275    0.2714    1.7621 H   0  0  0  0  0  0
    1.6267   -1.3212    1.4474 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 52  1  0  0  0
 37 53  1  0  0  0
 38 39  1  0  0  0
 38 45  1  0  0  0
 38 46  1  0  0  0
 39 42  1  0  0  0
 39 40  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 42 50  1  0  0  0
 42 51  1  0  0  0
M  CHG  1  37   1
M  END
> <s_m_entry_id>
7558

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34093.2838025935

> <r_psp_Prime_Solv_GB>
-5282.28114656376

> <r_psp_Prime_Coulomb>
-26385.5735373121

> <r_psp_Prime_vdW>
-4022.60250651104

> <r_psp_Prime_Covalent>
4423.70994758406

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.69545989518

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.720456018733

> <r_psp_Prime_Packing>
-57.7127523164488

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.711374483691

> <r_psp_Prime_Bond_SGB>
49966.6021035936

> <r_psp_Prime_Angle_Covalent>
2228.67221720847

> <r_psp_Prime_Angle_SGB>
-21649.6745650926

> <r_psp_Prime_Torsion_Covalent>
1728.32635589189

> <r_psp_Prime_NB14_LJ>
4242.44939058668

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25582.381006336

> <r_psp_Prime_NB14_SGB>
-15625.3030337657

> <r_psp_Prime_NBShort_LJ>
-7850.15669049739

> <r_psp_Prime_NBShort_Lipo>
-2177.69545989518

> <r_psp_Prime_NBShort_Elec>
-53035.9391217999

> <r_psp_Prime_NBShort_SGB>
17991.1833918374

> <r_psp_Prime_NBLong_LJ>
-414.895206600321

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1067.98457815178

> <r_psp_Prime_NBLong_SGB>
-1228.16456529327

> <r_psp_Prime_Self_SGB>
-34736.9244778431

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
482

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIMl0xT1tDSDJdW0NIXTFbQ0gyXVtOSF1bQ0gyXWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0065

> <r_epik_Ionization_Penalty_Charging>
  0.0065

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.00651736053546303

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
37.152905

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,42180167-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1337

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.82925852439346

> <r_i_glide_ligand_efficiency>
-0.313170340975738

> <r_i_glide_ligand_efficiency_sa>
-0.915715631112705

> <r_i_glide_ligand_efficiency_ln>
-1.85576889422624

> <r_i_glide_gscore>
-7.82925852439346

> <r_i_glide_evdw>
-24.0667762756348

> <r_i_glide_ecoul>
-7.21923065185547

> <r_i_glide_energy>
-31.2860069274902

> <r_i_glide_einternal>
3.5951931476593

> <r_i_glide_emodel>
-38.8119132286602

> <i_i_glide_confnum>
71

> <i_i_glide_posenum>
356

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
42180167

> <s_rge_R1_s_m_title>
42180167

> <s_rge_R1_s_m_entry_id>
17076

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.566

> <s_rge_R1_s_m_smiles>
[*]CNCC1COC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
448

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
566

> <r_rge_R1_r_sd_MW>
101.1469

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
21.26

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.4717

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CNCC1COC1

> <i_rge_R1_i_sd_canvasUID>
510

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CNCC1COC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
2faf976ecf4094be1ebda2422886a80a34bb539c44c92461fb6aec53

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-23.762809535714

> <r_psp_MMGBSA_dG_Bind_Coulomb>
59.5514613592532

> <r_psp_MMGBSA_dG_Bind_Covalent>
9.82743351926001

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.622850935551696

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.5763967403245

> <r_psp_MMGBSA_dG_Bind_Packing>
-1.86810988923995

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-55.2558938556276

> <r_psp_MMGBSA_dG_Bind_vdW>
-9.81845299339602

> <r_psp_Lig_Strain_Energy>
20.2055512531966

> <r_psp_Lig_Strain_Coulomb>
1.17131310941759

> <r_psp_Lig_Strain_Covalent>
9.82763438737243

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.443808565407839

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.17134235123535

> <r_psp_Lig_Strain_vdW>
10.8217546730498

> <r_psp_Ligand_Energy>
25.730047676003

> <r_psp_Ligand_Coulomb>
13.7908152716748

> <r_psp_Ligand_Covalent>
23.4759882433877

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.59443081737131

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-20.4734723455392

> <r_psp_Ligand_vdW>
10.5311473238509

> <r_psp_Complex_Energy>
-34093.2838025935

> <r_psp_Complex_Coulomb>
-26385.5735373121

> <r_psp_Complex_Covalent>
4423.70994758406

> <r_psp_Complex_Hbond>
-550.720456018733

> <r_psp_Complex_Lipo>
-2177.69545989518

> <r_psp_Complex_Packing>
-57.7127523164488

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5282.28114656376

> <r_psp_Complex_vdW>
-4022.60250651104

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-43.9683607888583

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
58.3801482497947

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.622850935551469

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.1325881749117

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-1.86810988924

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-54.0845515043911

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-20.6402076664504

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-0.950512381428562

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.42576857214284

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-5.63249797390195

> <r_i_glide_lipo>
-3.95045632893802

> <r_i_glide_hbond>
-0.2

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.26274069722598

> <r_i_glide_erotb>
0.970161913330597

> <r_i_glide_esite>
-0.1

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2027

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   341.452

> <r_qp_dipole>
     7.929

> <r_qp_SASA>
   660.025

> <r_qp_FOSA>
   432.275

> <r_qp_FISA>
    48.223

> <r_qp_PISA>
   179.527

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1162.226

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0540936

> <r_qp_ACxDN^.5/SA>
   0.0107133

> <r_qp_glob>
   0.8099628

> <r_qp_QPpolrz>
    38.220

> <r_qp_QPlogPC16>
    11.074

> <r_qp_QPlogPoct>
    18.279

> <r_qp_QPlogPw>
     9.387

> <r_qp_QPlogPo/w>
     3.667

> <r_qp_QPlogS>
    -4.178

> <r_qp_CIQPlogS>
    -3.369

> <r_qp_QPlogHERG>
    -6.189

> <r_qp_QPPCaco>
   861.994

> <r_qp_QPlogBB>
     0.110

> <r_qp_QPPMDCK>
   466.141

> <r_qp_QPlogKp>
    -3.262

> <r_qp_IP(eV)>
     8.451

> <r_qp_EA(eV)>
     0.522

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.495

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    72.139

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0123847854728046

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,42289313
                    3D
 Structure written by MMmdl.
 54 57  0  0  1  0            999 V2000
   -3.3786   -1.5620    0.0222 C   0  0  0  0  0  0
   -2.2566   -0.7259    0.0247 C   0  0  0  0  0  0
   -0.9250   -1.2257   -0.0360 C   0  0  0  0  0  0
   -0.7415   -2.6188   -0.1008 C   0  0  0  0  0  0
   -1.8555   -3.4560   -0.1030 C   0  0  0  0  0  0
   -3.1447   -2.9351   -0.0430 C   0  0  0  0  0  0
   -0.0303   -0.0927   -0.0098 C   0  0  0  0  0  0
   -0.8399    1.0553    0.0531 C   0  0  0  0  0  0
   -2.1536    0.6425    0.0820 N   0  0  0  0  0  0
   -0.5063    2.4672    0.1120 C   0  0  0  0  0  0
    0.8067    2.7513    0.0148 N   0  0  0  0  0  0
   -1.3816    3.3240    0.2551 O   0  0  0  0  0  0
    1.4074    4.0870    0.0318 C   0  0  0  0  0  0
    1.2309    4.8987   -1.2772 C   0  0  0  0  0  0
    1.9258    6.2746   -1.2492 C   0  0  0  0  0  0
    1.5624    7.0881    0.0036 C   0  0  0  0  0  0
    1.8718    6.3015    1.2878 C   0  0  0  0  0  0
    1.1689    4.9300    1.3146 C   0  0  0  0  0  0
   -4.3843   -1.1707    0.0689 H   0  0  0  0  0  0
    0.2488   -3.0434   -0.1467 H   0  0  0  0  0  0
   -1.7167   -4.5262   -0.1513 H   0  0  0  0  0  0
   -3.9858   -3.6131   -0.0465 H   0  0  0  0  0  0
   -2.9144    1.3047    0.1368 H   0  0  0  0  0  0
    1.3867    2.0257   -0.3816 H   0  0  0  0  0  0
    2.4748    3.8626    0.0738 H   0  0  0  0  0  0
    1.5993    4.3257   -2.1293 H   0  0  0  0  0  0
    0.1663    5.0671   -1.4469 H   0  0  0  0  0  0
    3.0070    6.1328   -1.2852 H   0  0  0  0  0  0
    1.6661    6.8386   -2.1457 H   0  0  0  0  0  0
    2.1089    8.0319    0.0052 H   0  0  0  0  0  0
    0.5028    7.3474   -0.0218 H   0  0  0  0  0  0
    2.9500    6.1571    1.3725 H   0  0  0  0  0  0
    1.5764    6.8855    2.1603 H   0  0  0  0  0  0
    0.1013    5.1173    1.4332 H   0  0  0  0  0  0
    1.4913    4.3745    2.1964 H   0  0  0  0  0  0
    5.4748   -0.7603    1.0155 C   0  0  0  0  0  0
    4.5373   -0.4154   -0.1546 C   0  0  0  0  0  0
    3.2059   -1.2120   -0.1804 C   0  0  0  0  0  0
    3.4295   -2.7318   -0.3419 C   0  0  0  0  0  0
    2.2180   -0.8296    0.9169 C   0  0  0  0  0  0
    1.3489   -0.1474   -0.0436 N   0  0  0  0  0  0
    2.1732   -0.6424   -1.1473 C   0  0  0  0  0  0
    6.3608   -0.1251    0.9993 H   0  0  0  0  0  0
    5.8175   -1.7939    0.9671 H   0  0  0  0  0  0
    4.9838   -0.6133    1.9778 H   0  0  0  0  0  0
    4.3242    0.6545   -0.1173 H   0  0  0  0  0  0
    5.0714   -0.5753   -1.0922 H   0  0  0  0  0  0
    2.4898   -3.2741   -0.4408 H   0  0  0  0  0  0
    3.9504   -3.1536    0.5175 H   0  0  0  0  0  0
    4.0225   -2.9499   -1.2307 H   0  0  0  0  0  0
    1.7228   -1.6690    1.4077 H   0  0  0  0  0  0
    2.6037   -0.1448    1.6731 H   0  0  0  0  0  0
    2.5304    0.1672   -1.7853 H   0  0  0  0  0  0
    1.6502   -1.3808   -1.7578 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 46  1  0  0  0
 37 47  1  0  0  0
 38 42  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 39 48  1  0  0  0
 39 49  1  0  0  0
 39 50  1  0  0  0
 40 41  1  0  0  0
 40 51  1  0  0  0
 40 52  1  0  0  0
 41 42  1  0  0  0
 42 53  1  0  0  0
 42 54  1  0  0  0
M  END
> <s_m_entry_id>
8049

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34130.0615508307

> <r_psp_Prime_Solv_GB>
-5189.63013561348

> <r_psp_Prime_Coulomb>
-26478.3178845802

> <r_psp_Prime_vdW>
-4057.99818481405

> <r_psp_Prime_Covalent>
4422.17442866259

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.9196634089

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.11757708912

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
469.198988821656

> <r_psp_Prime_Bond_SGB>
49963.3547873579

> <r_psp_Prime_Angle_Covalent>
2228.40648998464

> <r_psp_Prime_Angle_SGB>
-21651.776124686

> <r_psp_Prime_Torsion_Covalent>
1724.56894985629

> <r_psp_Prime_NB14_LJ>
4240.53690449577

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25549.4663696072

> <r_psp_Prime_NB14_SGB>
-15615.9673682565

> <r_psp_Prime_NBShort_LJ>
-7883.49902126103

> <r_psp_Prime_NBShort_Lipo>
-2179.9196634089

> <r_psp_Prime_NBShort_Elec>
-53043.9238609042

> <r_psp_Prime_NBShort_SGB>
18015.7863249151

> <r_psp_Prime_NBLong_LJ>
-415.036068048784

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.13960671681

> <r_psp_Prime_NBLong_SGB>
-1165.20135973603

> <r_psp_Prime_Self_SGB>
-34735.826395208

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
973

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oW0NIMl0zKVtDSDJdQzMoW0NIM10pW0NIMl1bQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0162

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0162

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
27.831625

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,42289313-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1341

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.27067201918973

> <r_i_glide_ligand_efficiency>
-0.330826880767589

> <r_i_glide_ligand_efficiency_sa>
-0.967343666604144

> <r_i_glide_ligand_efficiency_ln>
-1.96039712058795

> <r_i_glide_gscore>
-8.27067201918973

> <r_i_glide_evdw>
-34.0941352844238

> <r_i_glide_ecoul>
1.037229180336

> <r_i_glide_energy>
-33.0569061040878

> <r_i_glide_einternal>
1.10429930686951

> <r_i_glide_emodel>
-40.8038014057314

> <i_i_glide_confnum>
181

> <i_i_glide_posenum>
314

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
42289313

> <s_rge_R1_s_m_title>
42289313

> <s_rge_R1_s_m_entry_id>
17080

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.567

> <s_rge_R1_s_m_smiles>
[*]N(C1)CC1(C)CC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
449

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
567

> <r_rge_R1_r_sd_MW>
99.1741

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
12.03

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.9732

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CCC1(C)CNC1

> <i_rge_R1_i_sd_canvasUID>
511

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CCC1(C)CNC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
48b7da3c94e28c51f949b3ccd97e9bc4ff7bbb2486998d4396727ff8

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-36.6331692093663

> <r_psp_MMGBSA_dG_Bind_Coulomb>
1.70257832374773

> <r_psp_MMGBSA_dG_Bind_Covalent>
11.885880743258

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0199720059385982

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.1657161987491

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
21.6832504470713

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.7191905186623

> <r_psp_Lig_Strain_Energy>
18.6998280858337

> <r_psp_Lig_Strain_Coulomb>
0.423141425365046

> <r_psp_Lig_Strain_Covalent>
11.886081611371

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
1.03540829225953

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.96142501817404

> <r_psp_Lig_Strain_vdW>
4.39377173866401

> <r_psp_Ligand_Energy>
1.82265911246589

> <r_psp_Ligand_Coulomb>
-21.1046489609261

> <r_psp_Ligand_Covalent>
19.8820220979194

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-3.22931487267412

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-4.76160569796038

> <r_psp_Ligand_vdW>
11.0362065461071

> <r_psp_Complex_Energy>
-34130.0615508307

> <r_psp_Complex_Coulomb>
-26478.3178845802

> <r_psp_Complex_Covalent>
4422.17442866259

> <r_psp_Complex_Hbond>
-550.11757708912

> <r_psp_Complex_Lipo>
-2179.9196634089

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.63013561348

> <r_psp_Complex_vdW>
-4057.99818481405

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-55.3329972951469

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
1.27943689834501

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0199720059383708

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-27.2011244910036

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
20.7218254288991

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.1129622573308

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.46532676837465

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.19799015256198

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.6831589101134

> <r_i_glide_lipo>
-5.18232417934752

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.19610437761978

> <r_i_glide_erotb>
0.656878924948355

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1452

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   339.480

> <r_qp_dipole>
     3.733

> <r_qp_SASA>
   644.961

> <r_qp_FOSA>
   436.575

> <r_qp_FISA>
    55.191

> <r_qp_PISA>
   153.195

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1174.607

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0118618

> <r_qp_ACxDN^.5/SA>
   0.0054818

> <r_qp_glob>
   0.8347572

> <r_qp_QPpolrz>
    40.390

> <r_qp_QPlogPC16>
    11.053

> <r_qp_QPlogPoct>
    17.304

> <r_qp_QPlogPw>
     7.419

> <r_qp_QPlogPo/w>
     5.182

> <r_qp_QPlogS>
    -6.387

> <r_qp_CIQPlogS>
    -5.282

> <r_qp_QPlogHERG>
    -4.936

> <r_qp_QPPCaco>
  2968.388

> <r_qp_QPlogBB>
    -0.145

> <r_qp_QPPMDCK>
  1603.573

> <r_qp_QPlogKp>
    -1.709

> <r_qp_IP(eV)>
     8.394

> <r_qp_EA(eV)>
     0.485

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     1.100

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    50.724

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00272432334804629

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,42804276
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
   -3.3894    1.8025    0.4742 C   0  0  0  0  0  0
   -2.3080    0.9217    0.3610 C   0  0  0  0  0  0
   -0.9572    1.3685    0.3283 C   0  0  0  0  0  0
   -0.7058    2.7486    0.4216 C   0  0  0  0  0  0
   -1.7801    3.6290    0.5358 C   0  0  0  0  0  0
   -3.0916    3.1625    0.5601 C   0  0  0  0  0  0
   -0.1225    0.2029    0.1974 C   0  0  0  0  0  0
   -0.9673   -0.9130    0.1785 C   0  0  0  0  0  0
   -2.2655   -0.4495    0.2591 N   0  0  0  0  0  0
   -0.6285   -2.3133    0.0083 C   0  0  0  0  0  0
   -1.6163   -3.1815    0.3082 N   0  0  0  0  0  0
    0.4897   -2.6626   -0.3725 O   0  0  0  0  0  0
   -1.5373   -4.6399    0.2004 C   0  0  0  0  0  0
   -2.6170   -5.3658    1.0396 C   0  0  0  0  0  0
   -2.5676   -6.9016    0.9186 C   0  0  0  0  0  0
   -2.5652   -7.3698   -0.5454 C   0  0  0  0  0  0
   -1.4127   -6.7257   -1.3323 C   0  0  0  0  0  0
   -1.4345   -5.1865   -1.2495 C   0  0  0  0  0  0
   -4.4118    1.4548    0.4959 H   0  0  0  0  0  0
    0.3057    3.1269    0.4033 H   0  0  0  0  0  0
   -1.5925    4.6905    0.6065 H   0  0  0  0  0  0
   -3.9000    3.8736    0.6489 H   0  0  0  0  0  0
   -3.0564   -1.0764    0.2390 H   0  0  0  0  0  0
   -2.5212   -2.8090    0.5537 H   0  0  0  0  0  0
   -0.5956   -4.9267    0.6762 H   0  0  0  0  0  0
   -2.5295   -5.0853    2.0903 H   0  0  0  0  0  0
   -3.6028   -5.0380    0.7055 H   0  0  0  0  0  0
   -1.6718   -7.2743    1.4184 H   0  0  0  0  0  0
   -3.4137   -7.3419    1.4475 H   0  0  0  0  0  0
   -2.4829   -8.4564   -0.5883 H   0  0  0  0  0  0
   -3.5174   -7.1163   -1.0141 H   0  0  0  0  0  0
   -0.4613   -7.0933   -0.9442 H   0  0  0  0  0  0
   -1.4542   -7.0409   -2.3758 H   0  0  0  0  0  0
   -2.2949   -4.8330   -1.8200 H   0  0  0  0  0  0
   -0.5454   -4.7941   -1.7448 H   0  0  0  0  0  0
    1.7682    0.5494   -3.3102 C   0  0  0  0  0  0
    1.6326    1.4802   -2.0940 C   0  0  0  0  0  0
    2.0807    0.8121   -0.8745 N   0  0  0  0  0  0
    1.3333    0.2182    0.1205 C   0  0  0  0  0  0
    2.3010   -0.3343    0.9512 C   0  0  0  0  0  0
    3.5163   -0.0935    0.4996 N   0  0  0  0  0  0
    3.3919    0.6263   -0.6724 N   0  0  0  0  0  0
    1.4204    1.0450   -4.2167 H   0  0  0  0  0  0
    1.1761   -0.3579   -3.1818 H   0  0  0  0  0  0
    2.8048    0.2526   -3.4749 H   0  0  0  0  0  0
    2.2238    2.3870   -2.2313 H   0  0  0  0  0  0
    0.5963    1.7933   -1.9740 H   0  0  0  0  0  0
    2.1245   -0.8982    1.8552 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 46  1  0  0  0
 37 47  1  0  0  0
 38 42  1  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 41 42  2  0  0  0
M  END
> <s_m_entry_id>
7631

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34112.6415039341

> <r_psp_Prime_Solv_GB>
-5195.27210874974

> <r_psp_Prime_Coulomb>
-26452.4343848543

> <r_psp_Prime_vdW>
-4066.10974192177

> <r_psp_Prime_Covalent>
4421.59964837397

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2174.07438144656

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.098001348197

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.079306190872

> <r_psp_Prime_Bond_SGB>
49969.4835040726

> <r_psp_Prime_Angle_Covalent>
2224.5431640669

> <r_psp_Prime_Angle_SGB>
-21650.1915154504

> <r_psp_Prime_Torsion_Covalent>
1728.9771781162

> <r_psp_Prime_NB14_LJ>
4236.96818304615

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25592.7348436215

> <r_psp_Prime_NB14_SGB>
-15632.2425958115

> <r_psp_Prime_NBShort_LJ>
-7887.76476836868

> <r_psp_Prime_NBShort_Lipo>
-2174.07438144656

> <r_psp_Prime_NBShort_Elec>
-53065.8462321133

> <r_psp_Prime_NBShort_SGB>
18024.7536886175

> <r_psp_Prime_NBLong_LJ>
-415.313156599246

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1020.67700363756

> <r_psp_Prime_NBLong_SGB>
-1166.47193718176

> <r_psp_Prime_Self_SGB>
-34740.6032529963

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
555

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKFtjSF1ubjMpbjNbQ0gyXVtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.455066

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,42804276-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1347

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.00520857925015

> <r_i_glide_ligand_efficiency>
-0.320208343170006

> <r_i_glide_ligand_efficiency_sa>
-0.936294874348244

> <r_i_glide_ligand_efficiency_ln>
-1.89747433002493

> <r_i_glide_gscore>
-8.00520857925015

> <r_i_glide_evdw>
-43.5345458984375

> <r_i_glide_ecoul>
-0.291756480932236

> <r_i_glide_energy>
-43.8263023793697

> <r_i_glide_einternal>
1.34603881835938

> <r_i_glide_emodel>
-63.833579685177

> <i_i_glide_confnum>
30

> <i_i_glide_posenum>
57

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
42804276

> <s_rge_R1_s_m_title>
42804276

> <s_rge_R1_s_m_entry_id>
17084

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.569

> <s_rge_R1_s_m_smiles>
[*]c1cnnn1CC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
451

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
569

> <r_rge_R1_r_sd_MW>
97.1185

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
30.71

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.179

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CCn1ccnn1

> <i_rge_R1_i_sd_canvasUID>
513

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CCn1ccnn1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
f75440ffeb727e2f95c35a27e8fdd0e5a9ef9fb1755577da86d2619e

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-41.5282130418491

> <r_psp_MMGBSA_dG_Bind_Coulomb>
4.35272866762534

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.52230630913073

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.000396265016547659

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.9844190698796

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
23.9452081330082

> <r_psp_MMGBSA_dG_Bind_vdW>
-52.3636408166249

> <r_psp_Lig_Strain_Energy>
5.0085176091428

> <r_psp_Lig_Strain_Coulomb>
-1.84116114848668

> <r_psp_Lig_Strain_Covalent>
4.5225071772431

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0412757882518471

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.483186400764154

> <r_psp_Lig_Strain_vdW>
1.88526096787407

> <r_psp_Ligand_Energy>
24.1377498415322

> <r_psp_Ligand_Coulomb>
2.12870042112317

> <r_psp_Ligand_Covalent>
26.6708162434291

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.56533003920357

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.6655365201563

> <r_psp_Ligand_vdW>
9.56909973633973

> <r_psp_Complex_Energy>
-34112.6415039341

> <r_psp_Complex_Coulomb>
-26452.4343848543

> <r_psp_Complex_Covalent>
4421.59964837397

> <r_psp_Complex_Hbond>
-550.098001348197

> <r_psp_Complex_Lipo>
-2174.07438144656

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5195.27210874974

> <r_psp_Complex_vdW>
-4066.10974192177

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-46.5367306509434

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
6.19388981606971

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.000396265016320285

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.9431432816227

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
23.4620217322463

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-54.2489017845032

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.66112852167396

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.49169278251095

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.8434309910381

> <r_i_glide_lipo>
-3.88759662789618

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.56110777482636

> <r_i_glide_erotb>
0.6639865905341

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1838

> <i_qp_#stars>
2

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   337.424

> <r_qp_dipole>
    12.530

> <r_qp_SASA>
   647.791

> <r_qp_FOSA>
   346.612

> <r_qp_FISA>
   101.718

> <r_qp_PISA>
   199.461

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1132.697

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.1386164

> <r_qp_ACxDN^.5/SA>
   0.0098241

> <r_qp_glob>
   0.8112219

> <r_qp_QPpolrz>
    39.155

> <r_qp_QPlogPC16>
    11.306

> <r_qp_QPlogPoct>
    19.890

> <r_qp_QPlogPw>
    10.027

> <r_qp_QPlogPo/w>
     3.859

> <r_qp_QPlogS>
    -5.827

> <r_qp_CIQPlogS>
    -5.012

> <r_qp_QPlogHERG>
    -5.538

> <r_qp_QPPCaco>
  1074.760

> <r_qp_QPlogBB>
    -0.648

> <r_qp_QPPMDCK>
   534.803

> <r_qp_QPlogKp>
    -2.403

> <r_qp_IP(eV)>
     8.715

> <r_qp_EA(eV)>
     0.860

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.632

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    82.160

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00198446010469816

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,42852325
                    3D
 Structure written by MMmdl.
 50 52  0  0  1  0            999 V2000
   -3.3687   -1.4725    0.0937 C   0  0  0  0  0  0
   -2.1972   -0.7077    0.1230 C   0  0  0  0  0  0
   -0.9083   -1.2729   -0.0942 C   0  0  0  0  0  0
   -0.8165   -2.6541   -0.3438 C   0  0  0  0  0  0
   -1.9819   -3.4175   -0.3794 C   0  0  0  0  0  0
   -3.2284   -2.8360   -0.1649 C   0  0  0  0  0  0
    0.0520   -0.2059    0.0250 C   0  0  0  0  0  0
   -0.6719    0.9787    0.2360 C   0  0  0  0  0  0
   -2.0005    0.6350    0.3515 N   0  0  0  0  0  0
   -0.2290    2.3338    0.4657 C   0  0  0  0  0  0
    0.9189    2.6537   -0.1574 N   0  0  0  0  0  0
   -0.8898    3.1240    1.1429 O   0  0  0  0  0  0
    1.6059    3.9434   -0.0915 C   0  0  0  0  0  0
    2.2334    4.2766    1.2886 C   0  0  0  0  0  0
    3.0037    5.6113    1.3112 C   0  0  0  0  0  0
    4.0277    5.7130    0.1694 C   0  0  0  0  0  0
    3.3611    5.4890   -1.1974 C   0  0  0  0  0  0
    2.5973    4.1518   -1.2618 C   0  0  0  0  0  0
   -4.3422   -1.0354    0.2615 H   0  0  0  0  0  0
    0.1432   -3.1222   -0.5074 H   0  0  0  0  0  0
   -1.9172   -4.4780   -0.5743 H   0  0  0  0  0  0
   -4.1105   -3.4587   -0.1972 H   0  0  0  0  0  0
   -2.7103    1.3248    0.5528 H   0  0  0  0  0  0
    1.4229    1.9114   -0.6207 H   0  0  0  0  0  0
    0.8396    4.7065   -0.2515 H   0  0  0  0  0  0
    1.4657    4.2961    2.0632 H   0  0  0  0  0  0
    2.9312    3.4821    1.5580 H   0  0  0  0  0  0
    2.2949    6.4372    1.2349 H   0  0  0  0  0  0
    3.5063    5.7325    2.2717 H   0  0  0  0  0  0
    4.5127    6.6897    0.1913 H   0  0  0  0  0  0
    4.8178    4.9753    0.3180 H   0  0  0  0  0  0
    2.6712    6.3093   -1.4014 H   0  0  0  0  0  0
    4.1133    5.5232   -1.9864 H   0  0  0  0  0  0
    3.3345    3.3470   -1.2460 H   0  0  0  0  0  0
    2.0736    4.0816   -2.2165 H   0  0  0  0  0  0
    3.2828   -1.1991   -1.6202 C   0  0  0  0  0  0
    2.0093   -0.3621   -1.4047 C   0  0  0  0  0  0
    1.4093   -0.4484   -0.0691 N   0  0  0  0  0  0
    2.3108   -0.1063    1.0401 C   0  0  0  0  0  0
    1.7713   -0.4620    2.4372 C   0  0  0  0  0  0
    3.5579   -1.2065   -2.6749 H   0  0  0  0  0  0
    3.1360   -2.2350   -1.3121 H   0  0  0  0  0  0
    4.1364   -0.7951   -1.0761 H   0  0  0  0  0  0
    2.1759    0.6825   -1.6700 H   0  0  0  0  0  0
    1.2757   -0.7326   -2.1231 H   0  0  0  0  0  0
    3.2695   -0.6080    0.9182 H   0  0  0  0  0  0
    2.5148    0.9634    1.0194 H   0  0  0  0  0  0
    2.5128   -0.2348    3.2033 H   0  0  0  0  0  0
    1.5340   -1.5238    2.5122 H   0  0  0  0  0  0
    0.8721    0.1053    2.6806 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 41  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 39  1  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
M  END
> <s_m_entry_id>
7647

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34110.0026649691

> <r_psp_Prime_Solv_GB>
-5188.79633394095

> <r_psp_Prime_Coulomb>
-26471.9419857694

> <r_psp_Prime_vdW>
-4053.66950670264

> <r_psp_Prime_Covalent>
4426.36332980053

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.60454231675

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.101092052352

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.657554678405

> <r_psp_Prime_Bond_SGB>
49975.645428149

> <r_psp_Prime_Angle_Covalent>
2221.79410545312

> <r_psp_Prime_Angle_SGB>
-21654.3108851605

> <r_psp_Prime_Torsion_Covalent>
1736.911669669

> <r_psp_Prime_NB14_LJ>
4239.88567029982

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25558.251960328

> <r_psp_Prime_NB14_SGB>
-15628.0581762817

> <r_psp_Prime_NBShort_LJ>
-7879.05096146609

> <r_psp_Prime_NBShort_Lipo>
-2175.60454231675

> <r_psp_Prime_NBShort_Elec>
-53047.8660478888

> <r_psp_Prime_NBShort_SGB>
18027.194290747

> <r_psp_Prime_NBLong_LJ>
-414.504215536368

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.67210179135

> <r_psp_Prime_NBLong_SGB>
-1164.54940980373

> <r_psp_Prime_Self_SGB>
-34744.717581591

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
571

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oW0NIMl1bQ0gzXSlbQ0gyXVtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0122

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0122

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
40.121473

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,42852325-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2487

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.24326806645369

> <r_i_glide_ligand_efficiency>
-0.35840295941103

> <r_i_glide_ligand_efficiency_sa>
-1.01925034068482

> <r_i_glide_ligand_efficiency_ln>
-1.99329696429079

> <r_i_glide_gscore>
-8.24326806645369

> <r_i_glide_evdw>
-38.5454216003418

> <r_i_glide_ecoul>
-0.902427017688751

> <r_i_glide_energy>
-39.4478486180305

> <r_i_glide_einternal>
3.61994433403015

> <r_i_glide_emodel>
-55.4688504753085

> <i_i_glide_confnum>
8

> <i_i_glide_posenum>
69

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
42852325

> <s_rge_R1_s_m_title>
42852325

> <s_rge_R1_s_m_entry_id>
18059

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.1041

> <s_rge_R1_s_m_smiles>
CCN([*])CC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
864

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
1041

> <r_rge_R1_r_sd_MW>
73.1368

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
5

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
12.03

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.4818

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CCNCC

> <i_rge_R1_i_sd_canvasUID>
982

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CCNCC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
96cb8896fc01e99d2a7e619520ab020c0b7b55afc8a4575ffd8ff81f

> <i_psp_number_heavy_atoms>
23

> <r_psp_MMGBSA_dG_Bind>
-41.7524028587213

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.12190199516772

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.22781994924389

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00348696917149027

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.3878290770781

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
26.3562450939562

> <r_psp_MMGBSA_dG_Bind_vdW>
-42.823249860412

> <r_psp_Lig_Strain_Energy>
5.89913439454854

> <r_psp_Lig_Strain_Coulomb>
-0.192954787677454

> <r_psp_Lig_Strain_Covalent>
3.22802081735934

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0240429400263211

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.198798708049864

> <r_psp_Lig_Strain_vdW>
2.68931259684309

> <r_psp_Ligand_Energy>
27.0007786233787

> <r_psp_Ligand_Coulomb>
-7.90426983125182

> <r_psp_Ligand_Covalent>
32.7289840298732

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.69208090219518

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-8.60079867231374

> <r_psp_Ligand_vdW>
12.4689439992663

> <r_psp_Complex_Energy>
-34110.0026649691

> <r_psp_Complex_Coulomb>
-26471.9419857694

> <r_psp_Complex_Covalent>
4426.36332980053

> <r_psp_Complex_Hbond>
-550.101092052352

> <r_psp_Complex_Lipo>
-2175.60454231675

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.79633394095

> <r_psp_Complex_vdW>
-4053.66950670264

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-47.6515372532231

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.92894720752884

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.00020086811400688

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0034869691712629

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.3637861370471

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
26.1574463859088

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-45.5125624572597

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.81532186342267

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.722982795134

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.0961096010965

> <r_i_glide_lipo>
-4.52821574231254

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.40866831810316

> <r_i_glide_erotb>
0.756251126632416

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1503

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   313.442

> <r_qp_dipole>
     3.848

> <r_qp_SASA>
   625.535

> <r_qp_FOSA>
   417.358

> <r_qp_FISA>
    55.986

> <r_qp_PISA>
   152.191

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1118.970

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0132320

> <r_qp_ACxDN^.5/SA>
   0.0079128

> <r_qp_glob>
   0.8332827

> <r_qp_QPpolrz>
    36.870

> <r_qp_QPlogPC16>
    10.528

> <r_qp_QPlogPoct>
    16.542

> <r_qp_QPlogPw>
     7.914

> <r_qp_QPlogPo/w>
     3.906

> <r_qp_QPlogS>
    -4.193

> <r_qp_CIQPlogS>
    -3.544

> <r_qp_QPlogHERG>
    -5.682

> <r_qp_QPPCaco>
   727.583

> <r_qp_QPlogBB>
     0.123

> <r_qp_QPPMDCK>
   388.098

> <r_qp_QPlogKp>
    -3.598

> <r_qp_IP(eV)>
     8.198

> <r_qp_EA(eV)>
     0.404

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.691

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    48.041

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.00507747717011496

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,43011901
                    3D
 Structure written by MMmdl.
 53 55  0  0  1  0            999 V2000
    3.4879    0.6492   -4.7010 C   0  0  0  0  0  0
    3.0658    0.9596   -3.4036 C   0  0  0  0  0  0
    2.4481    0.0048   -2.5472 C   0  0  0  0  0  0
    2.2580   -1.3007   -3.0340 C   0  0  0  0  0  0
    2.6744   -1.6143   -4.3266 C   0  0  0  0  0  0
    3.2761   -0.6577   -5.1393 C   0  0  0  0  0  0
    2.1512    0.6592   -1.2967 C   0  0  0  0  0  0
    2.5749    1.9878   -1.4362 C   0  0  0  0  0  0
    3.1324    2.1309   -2.6896 N   0  0  0  0  0  0
    2.5549    3.0563   -0.4591 C   0  0  0  0  0  0
    2.5737    4.2998   -0.9805 N   0  0  0  0  0  0
    2.5205    2.8255    0.7500 O   0  0  0  0  0  0
    2.5215    5.5474   -0.2160 C   0  0  0  0  0  0
    3.0246    6.7686   -1.0230 C   0  0  0  0  0  0
    2.9564    8.0969   -0.2437 C   0  0  0  0  0  0
    1.5666    8.3436    0.3653 C   0  0  0  0  0  0
    1.1305    7.1657    1.2515 C   0  0  0  0  0  0
    1.1708    5.8204    0.4997 C   0  0  0  0  0  0
    3.9574    1.3817   -5.3413 H   0  0  0  0  0  0
    1.7950   -2.0574   -2.4182 H   0  0  0  0  0  0
    2.5297   -2.6161   -4.7038 H   0  0  0  0  0  0
    3.5880   -0.9362   -6.1355 H   0  0  0  0  0  0
    3.5285    3.0065   -2.9994 H   0  0  0  0  0  0
    2.5016    4.3956   -1.9825 H   0  0  0  0  0  0
    3.2552    5.4401    0.5874 H   0  0  0  0  0  0
    4.0481    6.6012   -1.3617 H   0  0  0  0  0  0
    2.4093    6.8763   -1.9179 H   0  0  0  0  0  0
    3.7025    8.0868    0.5525 H   0  0  0  0  0  0
    3.2261    8.9253   -0.9001 H   0  0  0  0  0  0
    1.5748    9.2648    0.9490 H   0  0  0  0  0  0
    0.8366    8.4932   -0.4318 H   0  0  0  0  0  0
    1.7836    7.1097    2.1238 H   0  0  0  0  0  0
    0.1261    7.3437    1.6377 H   0  0  0  0  0  0
    0.3736    5.8276   -0.2454 H   0  0  0  0  0  0
    0.9383    5.0165    1.1995 H   0  0  0  0  0  0
   -0.1003    0.0203    2.4534 O   0  0  0  0  0  0
   -0.6352   -0.5039    1.2522 C   0  0  0  0  0  0
   -0.0619    0.1878   -0.0201 C   0  0  1  0  0  0
    1.4818   -0.0154   -0.1014 C   0  0  0  0  0  0
   -0.7513   -0.4051   -1.2759 C   0  0  0  0  0  0
   -0.2733    1.6091    0.0236 O   0  0  0  0  0  0
   -1.5998    2.1210    0.1133 C   0  0  0  0  0  0
   -0.4816   -0.4574    3.1935 H   0  0  0  0  0  0
   -0.4186   -1.5727    1.2289 H   0  0  0  0  0  0
   -1.7214   -0.4213    1.2966 H   0  0  0  0  0  0
    1.7048   -1.0831   -0.1077 H   0  0  0  0  0  0
    1.9413    0.3432    0.8191 H   0  0  0  0  0  0
   -0.4602   -1.4435   -1.4367 H   0  0  0  0  0  0
   -0.4909    0.1527   -2.1760 H   0  0  0  0  0  0
   -1.8381   -0.3865   -1.1934 H   0  0  0  0  0  0
   -1.5533    3.2099    0.1248 H   0  0  0  0  0  0
   -2.0995    1.8109    1.0306 H   0  0  0  0  0  0
   -2.2124    1.8334   -0.7409 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
 41 42  1  0  0  0
 42 51  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
M  END
> <s_m_entry_id>
7540

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34102.1914339062

> <r_psp_Prime_Solv_GB>
-5191.31867921663

> <r_psp_Prime_Coulomb>
-26461.2923256608

> <r_psp_Prime_vdW>
-4050.140590748

> <r_psp_Prime_Covalent>
4423.29926639991

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.03092045097

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.455650242066

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.123365848001

> <r_psp_Prime_Bond_SGB>
49977.9873972827

> <r_psp_Prime_Angle_Covalent>
2228.36127074468

> <r_psp_Prime_Angle_SGB>
-21650.9261956753

> <r_psp_Prime_Torsion_Covalent>
1726.81462980722

> <r_psp_Prime_NB14_LJ>
4242.40690973498

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25625.1419903252

> <r_psp_Prime_NB14_SGB>
-15635.8385509746

> <r_psp_Prime_NBShort_LJ>
-7878.03506869983

> <r_psp_Prime_NBShort_Lipo>
-2176.03092045097

> <r_psp_Prime_NBShort_Elec>
-53106.7995057483

> <r_psp_Prime_NBShort_SGB>
18030.3096785592

> <r_psp_Prime_NBLong_LJ>
-414.512431783154

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1020.36518976217

> <r_psp_Prime_NBLong_SGB>
-1166.39028612525

> <r_psp_Prime_Self_SGB>
-34746.4607222834

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
464

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NAQF0oW0NIM10pKFtDSDJdW09IXSlPW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
36.326186

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,43011901-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2151

> <i_i_glide_rotatable_bonds>
8

> <r_i_docking_score>
-7.66243080752585

> <r_i_glide_ligand_efficiency>
-0.306497232301034

> <r_i_glide_ligand_efficiency_sa>
-0.896203342999784

> <r_i_glide_ligand_efficiency_ln>
-1.81622572590537

> <r_i_glide_gscore>
-7.66243080752585

> <r_i_glide_evdw>
-36.221118927002

> <r_i_glide_ecoul>
-1.5178838968277

> <r_i_glide_energy>
-37.7390028238297

> <r_i_glide_einternal>
6.85091352462769

> <r_i_glide_emodel>
-44.8323150757116

> <i_i_glide_confnum>
111

> <i_i_glide_posenum>
372

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
43011901

> <s_rge_R1_s_m_title>
43011901

> <s_rge_R1_s_m_entry_id>
17774

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.901

> <s_rge_R1_s_m_smiles>
[*]CC(C)(CO)OC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
744

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
901

> <r_rge_R1_r_sd_MW>
104.1476

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
29.46

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.0936

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCC(C)(C)OC

> <i_rge_R1_i_sd_canvasUID>
842

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCC(C)(C)OC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
1054d36753623c1aef8a9b5fe53e842a1b80f5816c3aa8dc9acbb28b

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-33.711552148794

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.51109728079609

> <r_psp_MMGBSA_dG_Bind_Covalent>
7.40457678932216

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.358045158884806

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.64756736656

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
26.0782006050404

> <r_psp_MMGBSA_dG_Bind_vdW>
-39.6776197368308

> <r_psp_Lig_Strain_Energy>
14.4235375012521

> <r_psp_Lig_Strain_Coulomb>
0.349822534485128

> <r_psp_Lig_Strain_Covalent>
7.40477765743486

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.136924723960536

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.42542751312962

> <r_psp_Lig_Strain_vdW>
6.10658507224193

> <r_psp_Ligand_Energy>
26.7711589764326

> <r_psp_Ligand_Coulomb>
1.13458556295123

> <r_psp_Ligand_Covalent>
25.4881637891739

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.85872074692645

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.8450994590848

> <r_psp_Ligand_vdW>
12.8522298303186

> <r_psp_Complex_Energy>
-34102.1914339062

> <r_psp_Complex_Coulomb>
-26461.2923256608

> <r_psp_Complex_Covalent>
4423.29926639991

> <r_psp_Complex_Hbond>
-550.455650242066

> <r_psp_Complex_Lipo>
-2176.03092045097

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5191.31867921663

> <r_psp_Complex_vdW>
-4050.140590748

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.1350896500007

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.86091981532081

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.358045158884579

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.7844920905154

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
25.6527730919124

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-45.7842048090774

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.34846208595176

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.02269312892764

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-7.99064811295961

> <r_i_glide_lipo>
-4.71787389841502

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.86604311570988

> <r_i_glide_erotb>
0.960224737473305

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2163

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   344.453

> <r_qp_dipole>
     4.558

> <r_qp_SASA>
   633.658

> <r_qp_FOSA>
   382.581

> <r_qp_FISA>
    90.167

> <r_qp_PISA>
   160.909

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1148.019

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.950

> <r_qp_dip^2/V>
   0.0180994

> <r_qp_ACxDN^.5/SA>
   0.0135304

> <r_qp_glob>
   0.8367763

> <r_qp_QPpolrz>
    36.832

> <r_qp_QPlogPC16>
    11.334

> <r_qp_QPlogPoct>
    18.971

> <r_qp_QPlogPw>
    10.677

> <r_qp_QPlogPo/w>
     3.639

> <r_qp_QPlogS>
    -4.641

> <r_qp_CIQPlogS>
    -4.595

> <r_qp_QPlogHERG>
    -4.940

> <r_qp_QPPCaco>
  1383.064

> <r_qp_QPlogBB>
    -0.717

> <r_qp_QPPMDCK>
   702.399

> <r_qp_QPlogKp>
    -1.942

> <r_qp_IP(eV)>
     8.246

> <r_qp_EA(eV)>
     0.235

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.362

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    73.791

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0898360520544877

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,43011901
                    3D
 Structure written by MMmdl.
 53 55  0  0  1  0            999 V2000
   -5.2478    1.0679    1.6651 C   0  0  0  0  0  0
   -4.2000    1.0928    0.7380 C   0  0  0  0  0  0
   -2.8315    1.1299    1.1322 C   0  0  0  0  0  0
   -2.5286    1.1567    2.5045 C   0  0  0  0  0  0
   -3.5707    1.1354    3.4295 C   0  0  0  0  0  0
   -4.8991    1.0899    3.0156 C   0  0  0  0  0  0
   -2.0507    1.1341   -0.0773 C   0  0  0  0  0  0
   -2.9317    1.1390   -1.1560 C   0  0  0  0  0  0
   -4.2116    1.0925   -0.6397 N   0  0  0  0  0  0
   -2.6174    1.1413   -2.5694 C   0  0  0  0  0  0
   -3.6777    1.2657   -3.3939 N   0  0  0  0  0  0
   -1.4564    1.0300   -2.9663 O   0  0  0  0  0  0
   -3.6199    1.3276   -4.8559 C   0  0  0  0  0  0
   -4.9599    0.9443   -5.5300 C   0  0  0  0  0  0
   -4.9273    1.0345   -7.0686 C   0  0  0  0  0  0
   -4.4070    2.3949   -7.5597 C   0  0  0  0  0  0
   -3.0244    2.7084   -6.9658 C   0  0  0  0  0  0
   -3.0182    2.6400   -5.4259 C   0  0  0  0  0  0
   -6.2831    1.0376    1.3585 H   0  0  0  0  0  0
   -1.5051    1.1974    2.8458 H   0  0  0  0  0  0
   -3.3446    1.1561    4.4856 H   0  0  0  0  0  0
   -5.6803    1.0747    3.7616 H   0  0  0  0  0  0
   -5.0263    1.0687   -1.2354 H   0  0  0  0  0  0
   -4.5834    1.4361   -2.9836 H   0  0  0  0  0  0
   -2.9318    0.5379   -5.1693 H   0  0  0  0  0  0
   -5.2553   -0.0637   -5.2352 H   0  0  0  0  0  0
   -5.7401    1.6193   -5.1737 H   0  0  0  0  0  0
   -4.2910    0.2408   -7.4633 H   0  0  0  0  0  0
   -5.9238    0.8505   -7.4717 H   0  0  0  0  0  0
   -4.3544    2.4021   -8.6492 H   0  0  0  0  0  0
   -5.1122    3.1800   -7.2822 H   0  0  0  0  0  0
   -2.2930    2.0013   -7.3604 H   0  0  0  0  0  0
   -2.6963    3.6958   -7.2930 H   0  0  0  0  0  0
   -3.5993    3.4841   -5.0509 H   0  0  0  0  0  0
   -1.9968    2.7783   -5.0687 H   0  0  0  0  0  0
   -0.6838    1.1580   -0.1648 O   0  0  0  0  0  0
   -0.0571   -0.0162    0.3451 C   0  0  0  0  0  0
    1.4623    0.0060    0.0312 C   0  0  0  0  0  0
    2.1681   -1.2124    0.6705 C   0  0  0  0  0  0
    1.6937   -0.0131   -1.4940 C   0  0  0  0  0  0
    2.0824    1.2208    0.4780 O   0  0  0  0  0  0
    1.9718    1.5847    1.8519 C   0  0  0  0  0  0
   -0.2198   -0.1034    1.4197 H   0  0  0  0  0  0
   -0.5078   -0.9068   -0.1003 H   0  0  0  0  0  0
    1.8183   -2.1487    0.2335 H   0  0  0  0  0  0
    1.9907   -1.2732    1.7442 H   0  0  0  0  0  0
    3.2475   -1.1649    0.5227 H   0  0  0  0  0  0
    1.2443   -0.8915   -1.9589 H   0  0  0  0  0  0
    2.7575   -0.0178   -1.7352 H   0  0  0  0  0  0
    1.2641    0.8672   -1.9735 H   0  0  0  0  0  0
    2.5293    2.5062    2.0183 H   0  0  0  0  0  0
    2.3902    0.8290    2.5163 H   0  0  0  0  0  0
    0.9385    1.7776    2.1408 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 43  1  0  0  0
 37 44  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 39 45  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
 41 42  1  0  0  0
 42 51  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
M  END
> <s_m_entry_id>
7930

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34112.8146036544

> <r_psp_Prime_Solv_GB>
-5184.82580665347

> <r_psp_Prime_Coulomb>
-26471.3299043099

> <r_psp_Prime_vdW>
-4053.50927711599

> <r_psp_Prime_Covalent>
4418.37843198623

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.15132852743

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.124185046265

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.304488946106

> <r_psp_Prime_Bond_SGB>
49969.6260512518

> <r_psp_Prime_Angle_Covalent>
2225.27719472673

> <r_psp_Prime_Angle_SGB>
-21654.0411915025

> <r_psp_Prime_Torsion_Covalent>
1725.79674831339

> <r_psp_Prime_NB14_LJ>
4242.96090057174

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25558.7833350452

> <r_psp_Prime_NB14_SGB>
-15617.2274124727

> <r_psp_Prime_NBShort_LJ>
-7881.68053646395

> <r_psp_Prime_NBShort_Lipo>
-2175.15132852743

> <r_psp_Prime_NBShort_Elec>
-53047.7442049694

> <r_psp_Prime_NBShort_SGB>
18015.79747588

> <r_psp_Prime_NBLong_LJ>
-414.789641223785

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.63096561429

> <r_psp_Prime_NBLong_SGB>
-1159.94733888738

> <r_psp_Prime_Self_SGB>
-34739.0333909227

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
854

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE9bQ0gyXUMoW0NIM10pKFtDSDNdKU9bQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF0zW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTM=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
36.124016

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,43011901-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2149

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.25735927553308

> <r_i_glide_ligand_efficiency>
-0.290294371021323

> <r_i_glide_ligand_efficiency_sa>
-0.848825889258941

> <r_i_glide_ligand_efficiency_ln>
-1.72021163380882

> <r_i_glide_gscore>
-7.25735927553308

> <r_i_glide_evdw>
-38.3153877258301

> <r_i_glide_ecoul>
-1.51906228065491

> <r_i_glide_energy>
-39.834450006485

> <r_i_glide_einternal>
4.44996690750122

> <r_i_glide_emodel>
-54.0320655553368

> <i_i_glide_confnum>
88

> <i_i_glide_posenum>
169

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
43011901

> <s_rge_R1_s_m_title>
43011901

> <s_rge_R1_s_m_entry_id>
17773

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.901

> <s_rge_R1_s_m_smiles>
[*]OCC(C)(C)OC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
744

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
901

> <r_rge_R1_r_sd_MW>
104.1476

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
29.46

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.0936

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCC(C)(C)OC

> <i_rge_R1_i_sd_canvasUID>
842

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCC(C)(C)OC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
d2c9fa142f72ff5ad373e3b38b8dd247cf2dc27bcc33e716b6d7ed46

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-37.2783524687475

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.68018632210442

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.36863239940158

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0265799630841457

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.8299224006732

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
33.6401385764357

> <r_psp_MMGBSA_dG_Bind_vdW>
-43.7504347586359

> <r_psp_Lig_Strain_Energy>
6.39608669652358

> <r_psp_Lig_Strain_Coulomb>
1.29286923209585

> <r_psp_Lig_Strain_Covalent>
2.36883326751423

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0649510320151527

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.504539422553677

> <r_psp_Lig_Strain_vdW>
3.17397258745202

> <r_psp_Ligand_Energy>
19.714789548128

> <r_psp_Ligand_Coulomb>
-5.73390404483255

> <r_psp_Ligand_Covalent>
25.603273765415

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.79677378927263

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.9141648673146

> <r_psp_Ligand_vdW>
13.5563584841327

> <r_psp_Complex_Energy>
-34112.8146036544

> <r_psp_Complex_Coulomb>
-26471.3299043099

> <r_psp_Complex_Covalent>
4418.37843198623

> <r_psp_Complex_Hbond>
-550.124185046265

> <r_psp_Complex_Lipo>
-2175.15132852743

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5184.82580665347

> <r_psp_Complex_vdW>
-4053.50927711599

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-43.6744391652246

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-7.97305555423736

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0265799630839183

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.8948734326837

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
34.144677998991

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.9244073460927

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.4911340987499

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.23670114812485

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.83608667716881

> <r_i_glide_lipo>
-4.30790716338119

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.76604812123545

> <r_i_glide_erotb>
0.960224737473305

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2349

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   344.453

> <r_qp_dipole>
     7.646

> <r_qp_SASA>
   649.858

> <r_qp_FOSA>
   445.116

> <r_qp_FISA>
    39.018

> <r_qp_PISA>
   165.724

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1168.062

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0500495

> <r_qp_ACxDN^.5/SA>
   0.0087048

> <r_qp_glob>
   0.8253865

> <r_qp_QPpolrz>
    38.322

> <r_qp_QPlogPC16>
    10.963

> <r_qp_QPlogPoct>
    17.714

> <r_qp_QPlogPw>
     8.221

> <r_qp_QPlogPo/w>
     4.678

> <r_qp_QPlogS>
    -5.528

> <r_qp_CIQPlogS>
    -5.034

> <r_qp_QPlogHERG>
    -5.148

> <r_qp_QPPCaco>
  4225.659

> <r_qp_QPlogBB>
    -0.180

> <r_qp_QPPMDCK>
  2348.918

> <r_qp_QPlogKp>
    -1.079

> <r_qp_IP(eV)>
     8.419

> <r_qp_EA(eV)>
     0.504

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.692

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    65.091

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0852423729508669

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,43214446
                    3D
 Structure written by MMmdl.
 51 54  0  0  1  0            999 V2000
   -3.6092   -1.3501    0.1829 C   0  0  0  0  0  0
   -2.4218   -0.6127    0.1177 C   0  0  0  0  0  0
   -1.1398   -1.2327    0.0737 C   0  0  0  0  0  0
   -1.0701   -2.6361    0.0906 C   0  0  0  0  0  0
   -2.2518   -3.3723    0.1550 C   0  0  0  0  0  0
   -3.4915   -2.7401    0.2007 C   0  0  0  0  0  0
   -0.1682   -0.1737    0.0119 C   0  0  0  0  0  0
   -0.8572    1.0407    0.0167 C   0  0  0  0  0  0
   -2.2021    0.7474    0.0809 N   0  0  0  0  0  0
   -0.3678    2.4018   -0.0144 C   0  0  0  0  0  0
    0.9729    2.5190   -0.0681 N   0  0  0  0  0  0
   -1.1392    3.3634    0.0101 O   0  0  0  0  0  0
    1.7316    3.7708   -0.0589 C   0  0  0  0  0  0
    1.6793    4.5553    1.2796 C   0  0  0  0  0  0
    2.5332    5.8387    1.2796 C   0  0  0  0  0  0
    3.9747    5.5822    0.8110 C   0  0  0  0  0  0
    3.9988    4.9087   -0.5703 C   0  0  0  0  0  0
    3.1737    3.6077   -0.5975 C   0  0  0  0  0  0
   -4.5779   -0.8735    0.2165 H   0  0  0  0  0  0
   -0.1178   -3.1435    0.0516 H   0  0  0  0  0  0
   -2.2060   -4.4514    0.1680 H   0  0  0  0  0  0
   -4.3865   -3.3433    0.2490 H   0  0  0  0  0  0
   -2.9023    1.4751    0.0989 H   0  0  0  0  0  0
    1.5200    1.6708   -0.0280 H   0  0  0  0  0  0
    1.2468    4.4226   -0.7904 H   0  0  0  0  0  0
    0.6502    4.8147    1.5307 H   0  0  0  0  0  0
    2.0454    3.9088    2.0789 H   0  0  0  0  0  0
    2.0686    6.5797    0.6272 H   0  0  0  0  0  0
    2.5407    6.2781    2.2778 H   0  0  0  0  0  0
    4.5271    6.5220    0.7761 H   0  0  0  0  0  0
    4.4905    4.9509    1.5364 H   0  0  0  0  0  0
    3.6072    5.6008   -1.3175 H   0  0  0  0  0  0
    5.0286    4.6990   -0.8627 H   0  0  0  0  0  0
    3.6970    2.8729    0.0166 H   0  0  0  0  0  0
    3.1550    3.2150   -1.6153 H   0  0  0  0  0  0
    1.1917   -0.3233   -0.0537 O   0  0  0  0  0  0
    1.7730   -0.9289    1.0965 C   0  0  0  0  0  0
    3.1903   -0.3654    1.3011 C   0  0  0  0  0  0
    4.1942   -0.7484    0.1906 C   0  0  0  0  0  0
    4.0254   -0.0098   -1.1461 C   0  0  0  0  0  0
    5.3157    0.7068   -0.9445 O   0  0  0  0  0  0
    5.5577   -0.0528    0.3139 C   0  0  0  0  0  0
    1.1874   -0.7377    1.9998 H   0  0  0  0  0  0
    1.8084   -2.0110    0.9657 H   0  0  0  0  0  0
    3.1348    0.7195    1.4084 H   0  0  0  0  0  0
    3.5725   -0.7375    2.2524 H   0  0  0  0  0  0
    4.2551   -1.8337    0.0999 H   0  0  0  0  0  0
    4.1044   -0.6283   -2.0413 H   0  0  0  0  0  0
    3.2225    0.7250   -1.2028 H   0  0  0  0  0  0
    5.6687    0.6564    1.1357 H   0  0  0  0  0  0
    6.4308   -0.6917    0.1745 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 43  1  0  0  0
 37 44  1  0  0  0
 38 39  1  0  0  0
 38 45  1  0  0  0
 38 46  1  0  0  0
 39 42  1  0  0  0
 39 40  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 42 50  1  0  0  0
 42 51  1  0  0  0
M  END
> <s_m_entry_id>
7557

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34099.8045807448

> <r_psp_Prime_Solv_GB>
-5191.07100667217

> <r_psp_Prime_Coulomb>
-26455.2914717058

> <r_psp_Prime_vdW>
-4052.62016262433

> <r_psp_Prime_Covalent>
4422.92964476725

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.39610026015

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.102950261997

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.912332374702

> <r_psp_Prime_Bond_SGB>
49971.2350792536

> <r_psp_Prime_Angle_Covalent>
2227.68832155062

> <r_psp_Prime_Angle_SGB>
-21647.822763137

> <r_psp_Prime_Torsion_Covalent>
1728.32899084192

> <r_psp_Prime_NB14_LJ>
4239.93690136019

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25578.6739331582

> <r_psp_Prime_NB14_SGB>
-15626.7293624425

> <r_psp_Prime_NBShort_LJ>
-7877.71040364752

> <r_psp_Prime_NBShort_Lipo>
-2177.39610026015

> <r_psp_Prime_NBShort_Elec>
-53052.9772054604

> <r_psp_Prime_NBShort_SGB>
18021.197169645

> <r_psp_Prime_NBLong_LJ>
-414.846660337006

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.01180059642

> <r_psp_Prime_NBLong_SGB>
-1165.89276793472

> <r_psp_Prime_Self_SGB>
-34743.0583620566

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
481

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIMl0xT1tDSDJdW0NIXTFbQ0gyXVtDSDJdT2MoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
32.819477

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,43214446-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1349

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.667272702961

> <r_i_glide_ligand_efficiency>
-0.30669090811844

> <r_i_glide_ligand_efficiency_sa>
-0.896769654524734

> <r_i_glide_ligand_efficiency_ln>
-1.81737340022339

> <r_i_glide_gscore>
-7.667272702961

> <r_i_glide_evdw>
-35.6532554626465

> <r_i_glide_ecoul>
-1.71988439559937

> <r_i_glide_energy>
-37.3731398582458

> <r_i_glide_einternal>
2.82178592681885

> <r_i_glide_emodel>
-49.6392765366705

> <i_i_glide_confnum>
47

> <i_i_glide_posenum>
301

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
43214446

> <s_rge_R1_s_m_title>
43214446

> <s_rge_R1_s_m_entry_id>
17087

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.572

> <s_rge_R1_s_m_smiles>
[*]OCCC1COC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
453

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
572

> <r_rge_R1_r_sd_MW>
102.1317

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
29.46

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.3893

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCCC1COC1

> <i_rge_R1_i_sd_canvasUID>
516

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCCC1COC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
7006656f806b5b23b510b1930f07a258de24fea2d4869af37e2359fe

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-35.8191440856244

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.9159012136297

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.04880240033526

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00534517881612828

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.1225449950516

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
29.0131464259157

> <r_psp_MMGBSA_dG_Bind_vdW>
-39.8373015242905

> <r_psp_Lig_Strain_Energy>
10.0124799846121

> <r_psp_Lig_Strain_Coulomb>
-0.225535769637069

> <r_psp_Lig_Strain_Covalent>
6.04900326844758

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.166837086381451

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.664179045135896

> <r_psp_Lig_Strain_vdW>
3.35799635428421

> <r_psp_Ligand_Energy>
31.2656040746371

> <r_psp_Ligand_Coulomb>
9.54024345081204

> <r_psp_Ligand_Covalent>
26.4743165455011

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.74892292762291

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-13.5323727354992

> <r_psp_Ligand_vdW>
10.532339741446

> <r_psp_Complex_Energy>
-34099.8045807448

> <r_psp_Complex_Coulomb>
-26455.2914717058

> <r_psp_Complex_Covalent>
4422.92964476725

> <r_psp_Complex_Hbond>
-550.102950261997

> <r_psp_Complex_Lipo>
-2177.39610026015

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5191.07100667217

> <r_psp_Complex_vdW>
-4052.62016262433

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-45.8316240701824

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.69036544403571

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00534517881590091

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.2893820814279

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.3489673807817

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-43.1952978785794

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.43276576342498

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.14914864513747

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.49021056142211

> <r_i_glide_lipo>
-4.65312970584366

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.94377598281612

> <r_i_glide_erotb>
0.970278418171002

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2162

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   342.437

> <r_qp_dipole>
     5.333

> <r_qp_SASA>
   596.038

> <r_qp_FOSA>
   357.552

> <r_qp_FISA>
    63.096

> <r_qp_PISA>
   175.389

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1104.458

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.250

> <r_qp_dip^2/V>
   0.0257497

> <r_qp_ACxDN^.5/SA>
   0.0124566

> <r_qp_glob>
   0.8669438

> <r_qp_QPpolrz>
    35.869

> <r_qp_QPlogPC16>
    10.668

> <r_qp_QPlogPoct>
    17.462

> <r_qp_QPlogPw>
     9.553

> <r_qp_QPlogPo/w>
     3.665

> <r_qp_QPlogS>
    -4.228

> <r_qp_CIQPlogS>
    -4.346

> <r_qp_QPlogHERG>
    -4.521

> <r_qp_QPPCaco>
  2497.812

> <r_qp_QPlogBB>
    -0.358

> <r_qp_QPPMDCK>
  1330.654

> <r_qp_QPlogKp>
    -1.488

> <r_qp_IP(eV)>
     8.460

> <r_qp_EA(eV)>
     0.576

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.336

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    66.255

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.657272684119898

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,43340698
                    3D
 Structure written by MMmdl.
 43 46  0  0  1  0            999 V2000
   -3.3065    1.7097   -0.2224 C   0  0  0  0  0  0
   -2.2497    0.7981   -0.1216 C   0  0  0  0  0  0
   -0.8865    1.2063   -0.0694 C   0  0  0  0  0  0
   -0.6000    2.5818   -0.1344 C   0  0  0  0  0  0
   -1.6494    3.4928   -0.2370 C   0  0  0  0  0  0
   -2.9724    3.0627   -0.2787 C   0  0  0  0  0  0
   -0.0827    0.0144    0.0415 C   0  0  0  0  0  0
   -0.9639   -1.0764    0.0257 C   0  0  0  0  0  0
   -2.2471   -0.5749   -0.0506 N   0  0  0  0  0  0
   -0.6803   -2.4891    0.1837 C   0  0  0  0  0  0
   -1.6335   -3.3153   -0.2937 N   0  0  0  0  0  0
    0.3639   -2.8822    0.7060 O   0  0  0  0  0  0
   -1.6046   -4.7785   -0.2440 C   0  0  0  0  0  0
   -1.7353   -5.3894    1.1773 C   0  0  0  0  0  0
   -1.7575   -6.9305    1.1890 C   0  0  0  0  0  0
   -2.7938   -7.5063    0.2105 C   0  0  0  0  0  0
   -2.5678   -6.9756   -1.2143 C   0  0  0  0  0  0
   -2.5601   -5.4352   -1.2697 C   0  0  0  0  0  0
   -4.3375    1.3899   -0.2572 H   0  0  0  0  0  0
    0.4195    2.9363   -0.1062 H   0  0  0  0  0  0
   -1.4329    4.5502   -0.2852 H   0  0  0  0  0  0
   -3.7609    3.7968   -0.3585 H   0  0  0  0  0  0
   -3.0555   -1.1796   -0.0454 H   0  0  0  0  0  0
   -2.4802   -2.9057   -0.6591 H   0  0  0  0  0  0
   -0.6082   -5.0727   -0.5844 H   0  0  0  0  0  0
   -0.9244   -5.0429    1.8191 H   0  0  0  0  0  0
   -2.6653   -5.0375    1.6266 H   0  0  0  0  0  0
   -0.7669   -7.3068    0.9288 H   0  0  0  0  0  0
   -1.9608   -7.2896    2.1985 H   0  0  0  0  0  0
   -2.7430   -8.5958    0.2142 H   0  0  0  0  0  0
   -3.7991   -7.2458    0.5449 H   0  0  0  0  0  0
   -1.6177   -7.3546   -1.5938 H   0  0  0  0  0  0
   -3.3368   -7.3660   -1.8821 H   0  0  0  0  0  0
   -3.5774   -5.0909   -1.0748 H   0  0  0  0  0  0
   -2.3052   -5.1141   -2.2809 H   0  0  0  0  0  0
    1.7723    2.3632    2.9770 N   0  0  0  0  0  0
    1.9636    1.6223    2.1094 C   0  0  0  0  0  0
    2.2029    0.6916    1.0176 C   0  0  0  0  0  0
    1.3795   -0.0066    0.1360 C   0  0  0  0  0  0
    2.1172   -0.7522   -0.6725 N   0  0  0  0  0  0
    3.3535   -0.5251   -0.3011 C   0  0  0  0  0  0
    3.4799    0.3499    0.7261 O   0  0  0  0  0  0
    4.2708   -0.9354   -0.6968 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  3  0  0  0
 37 38  1  0  0  0
 38 42  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 40 41  2  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
M  END
> <s_m_entry_id>
7192

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34108.2823601252

> <r_psp_Prime_Solv_GB>
-5188.77235742918

> <r_psp_Prime_Coulomb>
-26459.7011220607

> <r_psp_Prime_vdW>
-4063.73914341908

> <r_psp_Prime_Covalent>
4421.64860022112

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2171.35454845571

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.1112549941

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.550042467149

> <r_psp_Prime_Bond_SGB>
49973.5491864597

> <r_psp_Prime_Angle_Covalent>
2224.13189755717

> <r_psp_Prime_Angle_SGB>
-21650.2428214638

> <r_psp_Prime_Torsion_Covalent>
1729.9666601968

> <r_psp_Prime_NB14_LJ>
4236.68856100775

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25575.7880282443

> <r_psp_Prime_NB14_SGB>
-15629.0654855986

> <r_psp_Prime_NBShort_LJ>
-7885.28552465264

> <r_psp_Prime_NBShort_Lipo>
-2171.35454845571

> <r_psp_Prime_NBShort_Elec>
-53053.161197606

> <r_psp_Prime_NBShort_SGB>
18023.5387797635

> <r_psp_Prime_NBLong_LJ>
-415.142179774193

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.67204730108

> <r_psp_Prime_NBLong_SGB>
-1163.1119660346

> <r_psp_Prime_Self_SGB>
-34743.4400505554

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
116

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKGMzQyNOKW5bY0hdbzMpYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
36.399147

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,43340698-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1350

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.55994913962573

> <r_i_glide_ligand_efficiency>
-0.342397965585029

> <r_i_glide_ligand_efficiency_sa>
-1.0011777238244

> <r_i_glide_ligand_efficiency_ln>
-2.02896446706704

> <r_i_glide_gscore>
-8.55994913962573

> <r_i_glide_evdw>
-46.8191947937012

> <r_i_glide_ecoul>
-1.78258812427521

> <r_i_glide_energy>
-48.6017829179764

> <r_i_glide_einternal>
4.36404371261597

> <r_i_glide_emodel>
-70.9711873137677

> <i_i_glide_confnum>
55

> <i_i_glide_posenum>
258

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
43340698

> <s_rge_R1_s_m_title>
43340698

> <s_rge_R1_s_m_entry_id>
17088

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.574

> <s_rge_R1_s_m_smiles>
[*]c1c(C#N)ocn1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
454

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
574

> <r_rge_R1_r_sd_MW>
94.0715

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
3

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
49.82

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.1476

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
N#Cc1cnco1

> <i_rge_R1_i_sd_canvasUID>
518

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
N#Cc1cnco1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
533c63e22c259588cf7c72933329d287dc20b55e303617e49d3e9062

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-41.2067238560703

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.39133178581687

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.96417807086891

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0136499109192982

> <r_psp_MMGBSA_dG_Bind_Lipo>
-19.719964315108

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.8847394100849

> <r_psp_MMGBSA_dG_Bind_vdW>
-49.9306953250825

> <r_psp_Lig_Strain_Energy>
4.96530006211435

> <r_psp_Lig_Strain_Coulomb>
1.29482525227588

> <r_psp_Lig_Strain_Covalent>
3.96437893898326

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0354205149923967

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.928250001800279

> <r_psp_Lig_Strain_vdW>
0.598925357663113

> <r_psp_Ligand_Energy>
28.1754044646984

> <r_psp_Ligand_Coulomb>
3.60602366816125

> <r_psp_Ligand_Covalent>
27.2778963288442

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.10995180312506

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.1053164766759

> <r_psp_Ligand_vdW>
9.50675274749381

> <r_psp_Complex_Energy>
-34108.2823601252

> <r_psp_Complex_Coulomb>
-26459.7011220607

> <r_psp_Complex_Covalent>
4421.64860022112

> <r_psp_Complex_Hbond>
-550.1112549941

> <r_psp_Complex_Lipo>
-2171.35454845571

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.77235742918

> <r_psp_Complex_vdW>
-4063.73914341908

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-46.1720239181377

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.68615703813339

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0136499109190709

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-19.7553848300954

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
29.8129894118865

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.5296206827502

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.64826895424281

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.47240343136422

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.76722841975507

> <r_i_glide_lipo>
-3.90961585909471

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.71672269234099

> <r_i_glide_erotb>
0.674737370136306

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
964

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   334.377

> <r_qp_dipole>
     8.311

> <r_qp_SASA>
   610.630

> <r_qp_FOSA>
   237.602

> <r_qp_FISA>
   128.458

> <r_qp_PISA>
   244.571

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1064.563

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     6.000

> <r_qp_dip^2/V>
   0.0648789

> <r_qp_ACxDN^.5/SA>
   0.0138959

> <r_qp_glob>
   0.8257224

> <r_qp_QPpolrz>
    36.859

> <r_qp_QPlogPC16>
    11.160

> <r_qp_QPlogPoct>
    19.129

> <r_qp_QPlogPw>
    11.903

> <r_qp_QPlogPo/w>
     2.732

> <r_qp_QPlogS>
    -5.744

> <r_qp_CIQPlogS>
    -5.412

> <r_qp_QPlogHERG>
    -5.518

> <r_qp_QPPCaco>
   599.428

> <r_qp_QPlogBB>
    -0.873

> <r_qp_QPPMDCK>
   284.518

> <r_qp_QPlogKp>
    -2.737

> <r_qp_IP(eV)>
     8.569

> <r_qp_EA(eV)>
     0.790

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.209

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    92.660

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    95.023

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00110244697886943

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,43451322
                    3D
 Structure written by MMmdl.
 43 46  0  0  1  0            999 V2000
   -3.3443    1.7401   -0.1806 C   0  0  0  0  0  0
   -2.1993    0.9417   -0.0822 C   0  0  0  0  0  0
   -2.2584   -0.4793   -0.0153 C   0  0  0  0  0  0
   -3.5212   -1.0973   -0.0555 C   0  0  0  0  0  0
   -4.6639   -0.3056   -0.1555 C   0  0  0  0  0  0
   -4.5736    1.0822   -0.2157 C   0  0  0  0  0  0
   -0.9042   -0.9635    0.0820 C   0  0  0  0  0  0
   -0.0649    0.1580    0.0593 C   0  0  0  0  0  0
   -0.8673    1.2779   -0.0236 N   0  0  0  0  0  0
    1.3736    0.2321    0.2147 C   0  0  0  0  0  0
    1.9406    1.3483   -0.2866 N   0  0  0  0  0  0
    2.0103   -0.6727    0.7562 O   0  0  0  0  0  0
    3.3668    1.6778   -0.2455 C   0  0  0  0  0  0
    3.7710    2.7419   -1.2949 C   0  0  0  0  0  0
    5.2641    3.1227   -1.2502 C   0  0  0  0  0  0
    5.7271    3.5010    0.1657 C   0  0  0  0  0  0
    5.4190    2.3788    1.1699 C   0  0  0  0  0  0
    3.9288    1.9847    1.1687 C   0  0  0  0  0  0
   -3.2886    2.8178   -0.2281 H   0  0  0  0  0  0
   -3.6123   -2.1724   -0.0120 H   0  0  0  0  0  0
   -5.6357   -0.7762   -0.1866 H   0  0  0  0  0  0
   -5.4804    1.6644   -0.2917 H   0  0  0  0  0  0
   -0.4804    2.2104   -0.0285 H   0  0  0  0  0  0
    1.3359    2.0621   -0.6650 H   0  0  0  0  0  0
    3.8934    0.7752   -0.5668 H   0  0  0  0  0  0
    3.5189    2.3962   -2.2986 H   0  0  0  0  0  0
    3.1915    3.6495   -1.1176 H   0  0  0  0  0  0
    5.8610    2.2847   -1.6133 H   0  0  0  0  0  0
    5.4559    3.9491   -1.9356 H   0  0  0  0  0  0
    6.7967    3.7139    0.1620 H   0  0  0  0  0  0
    5.2332    4.4217    0.4802 H   0  0  0  0  0  0
    6.0231    1.5027    0.9287 H   0  0  0  0  0  0
    5.7194    2.6855    2.1725 H   0  0  0  0  0  0
    3.3630    2.8122    1.5996 H   0  0  0  0  0  0
    3.7885    1.1290    1.8306 H   0  0  0  0  0  0
    1.2713   -2.7507   -1.4157 F   0  0  0  0  0  0
    0.4311   -3.1367   -0.4829 C   0  0  0  0  0  0
    0.2969   -4.4204    0.0600 C   0  0  0  0  0  0
   -0.6434   -4.4937    0.9715 N   0  0  0  0  0  0
   -1.1306   -3.2516    1.0305 N   0  0  0  0  0  0
   -0.5219   -2.3688    0.1753 C   0  0  0  0  0  0
   -1.8792   -3.0050    1.6618 H   0  0  0  0  0  0
    0.8817   -5.2850   -0.2168 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 41  2  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 43  1  0  0  0
 39 40  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
M  END
> <s_m_entry_id>
7545

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34118.3680909876

> <r_psp_Prime_Solv_GB>
-5191.88388973593

> <r_psp_Prime_Coulomb>
-26466.2483590642

> <r_psp_Prime_vdW>
-4058.70696041001

> <r_psp_Prime_Covalent>
4416.81744344265

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2171.98933353683

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.104457695685

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.119708232231

> <r_psp_Prime_Bond_SGB>
49972.1390448606

> <r_psp_Prime_Angle_Covalent>
2223.92609124017

> <r_psp_Prime_Angle_SGB>
-21652.4743509345

> <r_psp_Prime_Torsion_Covalent>
1724.77164397025

> <r_psp_Prime_NB14_LJ>
4235.72211939881

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25574.6624967943

> <r_psp_Prime_NB14_SGB>
-15628.7429129508

> <r_psp_Prime_NBShort_LJ>
-7879.55723163366

> <r_psp_Prime_NBShort_Lipo>
-2171.98933353683

> <r_psp_Prime_NBShort_Elec>
-53062.4012564957

> <r_psp_Prime_NBShort_SGB>
18024.3584031942

> <r_psp_Prime_NBLong_LJ>
-414.871848175154

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1021.49040063714

> <r_psp_Prime_NBLong_SGB>
-1165.06428461116

> <r_psp_Prime_Self_SGB>
-34742.0997892943

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
469

> <i_lp_mmshare_version>
53156

> <s_epik_input>
RmMxW2NIXW5bbkhdYzEtYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
33.956685

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,43451322-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1767

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-7.8912818290308

> <r_i_glide_ligand_efficiency>
-0.32880340954295

> <r_i_glide_ligand_efficiency_sa>
-0.948433151253137

> <r_i_glide_ligand_efficiency_ln>
-1.88874584901498

> <r_i_glide_gscore>
-7.8912818290308

> <r_i_glide_evdw>
-45.8630790710449

> <r_i_glide_ecoul>
0.536211490631104

> <r_i_glide_energy>
-45.3268675804138

> <r_i_glide_einternal>
2.58814525604248

> <r_i_glide_emodel>
-64.6932633741434

> <i_i_glide_confnum>
9

> <i_i_glide_posenum>
148

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
43451322

> <s_rge_R1_s_m_title>
43451322

> <s_rge_R1_s_m_entry_id>
17472

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.770

> <s_rge_R1_s_m_smiles>
[*]c1c(F)cn[nH]1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
628

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
770

> <r_rge_R1_r_sd_MW>
86.0677

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
28.68

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.0089

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Fc1cn[nH]c1

> <i_rge_R1_i_sd_canvasUID>
711

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Fc1cn[nH]c1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
7aca5c9743811b5c6eff4ad78a04b3e7006789d5d8a680d73acd9983

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-37.2348574909993

> <r_psp_MMGBSA_dG_Bind_Coulomb>
6.82570692168883

> <r_psp_MMGBSA_dG_Bind_Covalent>
0.97450656338151

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00685261250430358

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.3723133115172

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
22.9507298617555

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.606634913715

> <r_psp_Lig_Strain_Energy>
2.79902032889865

> <r_psp_Lig_Strain_Coulomb>
0.886927222003081

> <r_psp_Lig_Strain_Covalent>
0.974707431495538

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.00113124833690637

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.373681966623238

> <r_psp_Lig_Strain_vdW>
1.30993639368637

> <r_psp_Ligand_Energy>
14.1178072372232

> <r_psp_Ligand_Coulomb>
-14.1582520429057

> <r_psp_Ligand_Covalent>
25.4364110578553

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.09238788783315

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-8.28283923509329

> <r_psp_Ligand_vdW>
12.2148753451999

> <r_psp_Complex_Energy>
-34118.3680909876

> <r_psp_Complex_Coulomb>
-26466.2483590642

> <r_psp_Complex_Covalent>
4416.81744344265

> <r_psp_Complex_Hbond>
-550.104457695685

> <r_psp_Complex_Lipo>
-2171.98933353683

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5191.88388973593

> <r_psp_Complex_vdW>
-4058.70696041001

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-40.0338778198493

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
5.93877969964524

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00685261250407621

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.3734445598488

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
23.324411828381

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.9165713074062

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.5514523954583

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.32717859318745

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.91200999387276

> <r_i_glide_lipo>
-3.6204564180558

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.76236436944563

> <r_i_glide_erotb>
0.704261188428209

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1960

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   326.373

> <r_qp_dipole>
     9.630

> <r_qp_SASA>
   606.033

> <r_qp_FOSA>
   236.580

> <r_qp_FISA>
    99.829

> <r_qp_PISA>
   235.208

> <r_qp_WPSA>
    34.415

> <r_qp_volume>
  1041.236

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0890576

> <r_qp_ACxDN^.5/SA>
   0.0100030

> <r_qp_glob>
   0.8197880

> <r_qp_QPpolrz>
    36.478

> <r_qp_QPlogPC16>
    10.660

> <r_qp_QPlogPoct>
    19.451

> <r_qp_QPlogPw>
    10.869

> <r_qp_QPlogPo/w>
     3.643

> <r_qp_QPlogS>
    -5.488

> <r_qp_CIQPlogS>
    -5.028

> <r_qp_QPlogHERG>
    -5.570

> <r_qp_QPPCaco>
  1120.000

> <r_qp_QPlogBB>
    -0.463

> <r_qp_QPPMDCK>
   863.126

> <r_qp_QPlogKp>
    -2.339

> <r_qp_IP(eV)>
     8.578

> <r_qp_EA(eV)>
     0.790

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.499

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
    34.415

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    76.304

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00485847866898463

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,43451322
                    3D
 Structure written by MMmdl.
 43 46  0  0  1  0            999 V2000
   -3.3408    1.7496   -0.1693 C   0  0  0  0  0  0
   -2.2003    0.9444   -0.0735 C   0  0  0  0  0  0
   -2.2654   -0.4772   -0.0226 C   0  0  0  0  0  0
   -3.5317   -1.0875   -0.0787 C   0  0  0  0  0  0
   -4.6701   -0.2895   -0.1771 C   0  0  0  0  0  0
   -4.5729    1.0982   -0.2207 C   0  0  0  0  0  0
   -0.9131   -0.9696    0.0749 C   0  0  0  0  0  0
   -0.0692    0.1514    0.0622 C   0  0  0  0  0  0
   -0.8678    1.2746   -0.0067 N   0  0  0  0  0  0
    1.3703    0.2229    0.2165 C   0  0  0  0  0  0
    1.9366    1.3413   -0.2809 N   0  0  0  0  0  0
    2.0079   -0.6849    0.7520 O   0  0  0  0  0  0
    3.3628    1.6711   -0.2441 C   0  0  0  0  0  0
    3.7610    2.7408   -1.2900 C   0  0  0  0  0  0
    5.2535    3.1241   -1.2504 C   0  0  0  0  0  0
    5.7215    3.4963    0.1655 C   0  0  0  0  0  0
    5.4209    2.3678    1.1648 C   0  0  0  0  0  0
    3.9313    1.9711    1.1690 C   0  0  0  0  0  0
   -3.2800    2.8274   -0.2052 H   0  0  0  0  0  0
   -3.6291   -2.1625   -0.0493 H   0  0  0  0  0  0
   -5.6438   -0.7550   -0.2211 H   0  0  0  0  0  0
   -5.4762    1.6854   -0.2980 H   0  0  0  0  0  0
   -0.4776    2.2057    0.0014 H   0  0  0  0  0  0
    1.3307    2.0566   -0.6542 H   0  0  0  0  0  0
    3.8886    0.7706   -0.5724 H   0  0  0  0  0  0
    3.5042    2.4000   -2.2943 H   0  0  0  0  0  0
    3.1808    3.6466   -1.1054 H   0  0  0  0  0  0
    5.8506    2.2893   -1.6205 H   0  0  0  0  0  0
    5.4401    3.9546   -1.9322 H   0  0  0  0  0  0
    6.7907    3.7124    0.1590 H   0  0  0  0  0  0
    5.2258    4.4135    0.4875 H   0  0  0  0  0  0
    6.0250    1.4942    0.9150 H   0  0  0  0  0  0
    5.7265    2.6696    2.1674 H   0  0  0  0  0  0
    3.3665    2.7955    1.6072 H   0  0  0  0  0  0
    3.7962    1.1118    1.8271 H   0  0  0  0  0  0
   -2.0738   -3.2007    1.8823 F   0  0  0  0  0  0
   -1.1154   -3.3590    0.9983 C   0  0  0  0  0  0
   -0.5449   -2.3858    0.1549 C   0  0  0  0  0  0
    0.4030   -2.8951   -0.6066 N   0  0  0  0  0  0
    0.4631   -4.1850   -0.2676 N   0  0  0  0  0  0
   -0.4375   -4.5268    0.7009 C   0  0  0  0  0  0
    1.1172   -4.8224   -0.6990 H   0  0  0  0  0  0
   -0.5075   -5.5362    1.0783 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 41  2  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 41 43  1  0  0  0
M  END
> <s_m_entry_id>
7452

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34111.5831782252

> <r_psp_Prime_Solv_GB>
-5185.35353471631

> <r_psp_Prime_Coulomb>
-26469.34006356

> <r_psp_Prime_vdW>
-4057.99598929109

> <r_psp_Prime_Covalent>
4419.82583012323

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2171.98759011386

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.479296679572

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.022368899116

> <r_psp_Prime_Bond_SGB>
49972.189976886

> <r_psp_Prime_Angle_Covalent>
2224.14765657531

> <r_psp_Prime_Angle_SGB>
-21650.6380936411

> <r_psp_Prime_Torsion_Covalent>
1727.65580464881

> <r_psp_Prime_NB14_LJ>
4236.94858185483

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25590.6752190631

> <r_psp_Prime_NB14_SGB>
-15633.1747787482

> <r_psp_Prime_NBShort_LJ>
-7880.26024715373

> <r_psp_Prime_NBShort_Lipo>
-2171.98759011386

> <r_psp_Prime_NBShort_Elec>
-53078.8778398043

> <r_psp_Prime_NBShort_SGB>
18030.8731495421

> <r_psp_Prime_NBLong_LJ>
-414.684323992196

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.86255718127

> <r_psp_Prime_NBLong_SGB>
-1161.72761124839

> <r_psp_Prime_Self_SGB>
-34742.8761775067

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
376

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKGMzRiluW25IXVtjSF0zKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.624455

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,43451322-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1765

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.80782521445142

> <r_i_glide_ligand_efficiency>
-0.366992717268809

> <r_i_glide_ligand_efficiency_sa>
-1.05859017645236

> <r_i_glide_ligand_efficiency_ln>
-2.10811673858159

> <r_i_glide_gscore>
-8.80782521445142

> <r_i_glide_evdw>
-41.4076156616211

> <r_i_glide_ecoul>
-2.54841709136963

> <r_i_glide_energy>
-43.9560327529907

> <r_i_glide_einternal>
1.19848120212555

> <r_i_glide_emodel>
-66.4447330055568

> <i_i_glide_confnum>
23

> <i_i_glide_posenum>
262

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
43451322

> <s_rge_R1_s_m_title>
43451322

> <s_rge_R1_s_m_entry_id>
17470

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.770

> <s_rge_R1_s_m_smiles>
[*]c1c(F)c[nH]n1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
628

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
770

> <r_rge_R1_r_sd_MW>
86.0677

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
28.68

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.0089

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Fc1cn[nH]c1

> <i_rge_R1_i_sd_canvasUID>
711

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Fc1cn[nH]c1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
c1e147a2645fd010f2dc0d3a2ce6750501a5f61a66a48421566c599d

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-37.2422596534816

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-8.00873286672504

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.99322618804945

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.381691596391306

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.3560401870636

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
33.7556361005272

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.2446572917906

> <r_psp_Lig_Strain_Energy>
5.40410686467958

> <r_psp_Lig_Strain_Coulomb>
0.164029645351647

> <r_psp_Lig_Strain_Covalent>
2.99342705616306

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.00557752331670103

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.0927561631545331

> <r_psp_Lig_Strain_vdW>
2.33382880300269

> <r_psp_Ligand_Energy>
20.9101221621269

> <r_psp_Ligand_Coulomb>
-2.4155167502694

> <r_psp_Ligand_Covalent>
26.4260781137738

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.10691758931937

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.5573904542496

> <r_psp_Ligand_vdW>
10.5638688421915

> <r_psp_Complex_Energy>
-34111.5831782252

> <r_psp_Complex_Coulomb>
-26469.34006356

> <r_psp_Complex_Covalent>
4419.82583012323

> <r_psp_Complex_Hbond>
-550.479296679572

> <r_psp_Complex_Lipo>
-2171.98759011386

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5185.35353471631

> <r_psp_Complex_vdW>
-4057.99598929109

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-42.6463665181145

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-8.17276251211661

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.381691596391079

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.3616177103754

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
33.8483922636833

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-47.5784860947979

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.55176081889507

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.3276412283426

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.91378167101789

> <r_i_glide_lipo>
-4.50855491308273

> <r_i_glide_hbond>
-0.0116441678232818

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.53924397518712

> <r_i_glide_erotb>
0.704261188428209

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
552

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   326.373

> <r_qp_dipole>
     4.151

> <r_qp_SASA>
   605.164

> <r_qp_FOSA>
   237.619

> <r_qp_FISA>
   102.127

> <r_qp_PISA>
   231.128

> <r_qp_WPSA>
    34.290

> <r_qp_volume>
  1039.548

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0165723

> <r_qp_ACxDN^.5/SA>
   0.0114485

> <r_qp_glob>
   0.8200783

> <r_qp_QPpolrz>
    36.372

> <r_qp_QPlogPC16>
    10.632

> <r_qp_QPlogPoct>
    18.695

> <r_qp_QPlogPw>
    11.347

> <r_qp_QPlogPo/w>
     3.432

> <r_qp_QPlogS>
    -5.354

> <r_qp_CIQPlogS>
    -4.861

> <r_qp_QPlogHERG>
    -5.546

> <r_qp_QPPCaco>
  1065.196

> <r_qp_QPlogBB>
    -0.485

> <r_qp_QPPMDCK>
   816.277

> <r_qp_QPlogKp>
    -2.395

> <r_qp_IP(eV)>
     8.238

> <r_qp_EA(eV)>
     0.375

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.423

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
    34.290

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    76.633

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00580922469464424

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,43550310
                    3D
 Structure written by MMmdl.
 49 51  0  0  1  0            999 V2000
    2.8765   -4.6050    1.2832 C   0  0  0  0  0  0
    2.5837   -3.4681    0.5220 C   0  0  0  0  0  0
    2.1905   -2.2328    1.1134 C   0  0  0  0  0  0
    2.1018   -2.1572    2.5143 C   0  0  0  0  0  0
    2.3923   -3.2887    3.2743 C   0  0  0  0  0  0
    2.7703   -4.4840    2.6689 C   0  0  0  0  0  0
    1.9747   -1.3039    0.0336 C   0  0  0  0  0  0
    2.2320   -1.9763   -1.1632 C   0  0  0  0  0  0
    2.5996   -3.2642   -0.8405 N   0  0  0  0  0  0
    2.1708   -1.5168   -2.5333 C   0  0  0  0  0  0
    1.7348   -0.2519   -2.6831 N   0  0  0  0  0  0
    2.4976   -2.2456   -3.4728 O   0  0  0  0  0  0
    1.5373    0.4518   -3.9504 C   0  0  0  0  0  0
    0.3717   -0.0877   -4.8218 C   0  0  0  0  0  0
    0.1511    0.7100   -6.1223 C   0  0  0  0  0  0
    0.0359    2.2216   -5.8679 C   0  0  0  0  0  0
    1.2582    2.7514   -5.1008 C   0  0  0  0  0  0
    1.4916    1.9897   -3.7816 C   0  0  0  0  0  0
    3.1737   -5.5381    0.8275 H   0  0  0  0  0  0
    1.8145   -1.2382    3.0028 H   0  0  0  0  0  0
    2.3249   -3.2376    4.3512 H   0  0  0  0  0  0
    2.9894   -5.3403    3.2900 H   0  0  0  0  0  0
    2.8385   -3.9401   -1.5519 H   0  0  0  0  0  0
    1.4233    0.2366   -1.8555 H   0  0  0  0  0  0
    2.4412    0.2740   -4.5387 H   0  0  0  0  0  0
    0.5352   -1.1364   -5.0727 H   0  0  0  0  0  0
   -0.5506   -0.0428   -4.2400 H   0  0  0  0  0  0
    0.9807    0.5210   -6.8054 H   0  0  0  0  0  0
   -0.7448    0.3497   -6.6293 H   0  0  0  0  0  0
   -0.0666    2.7512   -6.8157 H   0  0  0  0  0  0
   -0.8727    2.4306   -5.3007 H   0  0  0  0  0  0
    2.1456    2.6648   -5.7298 H   0  0  0  0  0  0
    1.1352    3.8159   -4.8967 H   0  0  0  0  0  0
    0.6757    2.2449   -3.1033 H   0  0  0  0  0  0
    2.4121    2.3460   -3.3165 H   0  0  0  0  0  0
   -1.7861    1.5238    0.9360 C   0  0  0  0  0  0
   -0.4839    1.2815    0.1490 C   0  0  0  0  0  0
   -0.8105    0.8147   -1.0579 F   0  0  0  0  0  0
    0.2777    2.6116   -0.0227 C   0  0  0  0  0  0
    0.3857    0.2296    0.8759 C   0  0  0  0  0  0
    1.5922    0.0084    0.1454 O   0  0  0  0  0  0
   -1.5852    1.9084    1.9369 H   0  0  0  0  0  0
   -2.3602    0.6029    1.0465 H   0  0  0  0  0  0
   -2.4276    2.2456    0.4288 H   0  0  0  0  0  0
    0.5665    3.0352    0.9402 H   0  0  0  0  0  0
   -0.3318    3.3537   -0.5398 H   0  0  0  0  0  0
    1.1875    2.4790   -0.6091 H   0  0  0  0  0  0
    0.6492    0.5805    1.8748 H   0  0  0  0  0  0
   -0.1973   -0.6857    1.0117 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 39 45  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
M  END
> <s_m_entry_id>
7816

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34079.3263065531

> <r_psp_Prime_Solv_GB>
-5194.37192984338

> <r_psp_Prime_Coulomb>
-26471.5508832012

> <r_psp_Prime_vdW>
-4026.36467998084

> <r_psp_Prime_Covalent>
4441.10172402512

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2181.73904827315

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.148955292145

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
469.318957627404

> <r_psp_Prime_Bond_SGB>
49963.7921551213

> <r_psp_Prime_Angle_Covalent>
2242.26212066772

> <r_psp_Prime_Angle_SGB>
-21648.2036629904

> <r_psp_Prime_Torsion_Covalent>
1729.52064573

> <r_psp_Prime_NB14_LJ>
4241.1510426169

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25561.1374663021

> <r_psp_Prime_NB14_SGB>
-15627.2468824539

> <r_psp_Prime_NBShort_LJ>
-7852.55775321135

> <r_psp_Prime_NBShort_Lipo>
-2181.73904827315

> <r_psp_Prime_NBShort_Elec>
-53049.8353240715

> <r_psp_Prime_NBShort_SGB>
18020.1324412355

> <r_psp_Prime_NBLong_LJ>
-414.957969386393

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.14697456825

> <r_psp_Prime_NBLong_SGB>
-1167.60046229581

> <r_psp_Prime_Self_SGB>
-34735.24551846

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
740

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE9bQ0gyXUMoRikoW0NIM10pW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
30.456438

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,43550310-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2155

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-7.18443621794976

> <r_i_glide_ligand_efficiency>
-0.29935150908124

> <r_i_glide_ligand_efficiency_sa>
-0.863479169771857

> <r_i_glide_ligand_efficiency_ln>
-1.71956525925168

> <r_i_glide_gscore>
-7.18443621794976

> <r_i_glide_evdw>
-31.3201694488525

> <r_i_glide_ecoul>
0.40072026848793

> <r_i_glide_energy>
-30.9194491803646

> <r_i_glide_einternal>
20.6318817138672

> <r_i_glide_emodel>
-23.224602903018

> <i_i_glide_confnum>
65

> <i_i_glide_posenum>
86

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
43550310

> <s_rge_R1_s_m_title>
43550310

> <s_rge_R1_s_m_entry_id>
17777

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.903

> <s_rge_R1_s_m_smiles>
[*]OCC(F)(C)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
745

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
903

> <r_rge_R1_r_sd_MW>
92.1121

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.6251

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(F)(C)CO

> <i_rge_R1_i_sd_canvasUID>
844

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(F)(C)CO

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
6745b154ddb43b60e271938f3a343d5cd05914615753ccf772db44ca

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
6.00381153382477

> <r_psp_MMGBSA_dG_Bind_Coulomb>
5.39624522522354

> <r_psp_MMGBSA_dG_Bind_Covalent>
25.5936049285629

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0513502089640951

> <r_psp_MMGBSA_dG_Bind_Lipo>
-27.8075715121645

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
17.2211168472977

> <r_psp_MMGBSA_dG_Bind_vdW>
-14.3482337460346

> <r_psp_Lig_Strain_Energy>
40.5626217233593

> <r_psp_Lig_Strain_Coulomb>
1.35679259020129

> <r_psp_Lig_Strain_Covalent>
25.5938057966767

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.152617503915954

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.158407155032421

> <r_psp_Lig_Strain_vdW>
13.9230479954297

> <r_psp_Ligand_Energy>
9.92092264686376

> <r_psp_Ligand_Coulomb>
-18.0313144833741

> <r_psp_Ligand_Covalent>
25.1015932751493

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-3.40684442350409

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-5.04126632808691

> <r_psp_Ligand_vdW>
11.2987546066796

> <r_psp_Complex_Energy>
-34079.3263065531

> <r_psp_Complex_Coulomb>
-26471.5508832012

> <r_psp_Complex_Covalent>
4441.10172402512

> <r_psp_Complex_Hbond>
-550.148955292145

> <r_psp_Complex_Lipo>
-2181.73904827315

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5194.37192984338

> <r_psp_Complex_vdW>
-4026.36467998084

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-34.5588101894828

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
4.03945263498099

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0513502089638678

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-27.6549540082433

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
17.3795240023319

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-28.2712817414686

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
0.250158813909366

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
0.375238220864048

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
1.43698759700393

> <r_i_glide_lipo>
-4.24529082230298

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.18302476574317

> <r_i_glide_erotb>
0.852237669502397

> <r_i_glide_esite>
-0.102457867236566

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2369

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   332.417

> <r_qp_dipole>
     5.147

> <r_qp_SASA>
   599.494

> <r_qp_FOSA>
   354.592

> <r_qp_FISA>
    63.767

> <r_qp_PISA>
   173.177

> <r_qp_WPSA>
     7.958

> <r_qp_volume>
  1084.874

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0244174

> <r_qp_ACxDN^.5/SA>
   0.0076668

> <r_qp_glob>
   0.8517261

> <r_qp_QPpolrz>
    35.706

> <r_qp_QPlogPC16>
    10.388

> <r_qp_QPlogPoct>
    16.320

> <r_qp_QPlogPw>
     7.804

> <r_qp_QPlogPo/w>
     4.322

> <r_qp_QPlogS>
    -5.060

> <r_qp_CIQPlogS>
    -5.062

> <r_qp_QPlogHERG>
    -4.757

> <r_qp_QPPCaco>
  2461.490

> <r_qp_QPlogBB>
    -0.304

> <r_qp_QPPMDCK>
  1448.045

> <r_qp_QPlogKp>
    -1.605

> <r_qp_IP(eV)>
     8.386

> <r_qp_EA(eV)>
     0.513

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.649

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     7.958

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    54.561

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0719937066804194

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,43550310
                    3D
 Structure written by MMmdl.
 49 51  0  0  1  0            999 V2000
   -1.7182    4.5345    1.6474 C   0  0  0  0  0  0
   -1.3192    3.5389    0.7489 C   0  0  0  0  0  0
   -0.8457    2.2663    1.1726 C   0  0  0  0  0  0
   -0.7849    2.0051    2.5533 C   0  0  0  0  0  0
   -1.1800    2.9936    3.4529 C   0  0  0  0  0  0
   -1.6352    4.2306    3.0060 C   0  0  0  0  0  0
   -0.5175    1.5011   -0.0058 C   0  0  0  0  0  0
   -0.8160    2.3186   -1.1069 C   0  0  0  0  0  0
   -1.2835    3.5243   -0.6235 N   0  0  0  0  0  0
   -0.6804    2.0294   -2.5249 C   0  0  0  0  0  0
   -1.0670    3.0194   -3.3570 N   0  0  0  0  0  0
   -0.2541    0.9456   -2.9249 O   0  0  0  0  0  0
   -1.0067    2.9784   -4.8198 C   0  0  0  0  0  0
   -1.9701    3.9850   -5.4940 C   0  0  0  0  0  0
   -1.9004    3.9714   -7.0339 C   0  0  0  0  0  0
   -0.4607    4.1198   -7.5515 C   0  0  0  0  0  0
    0.4591    3.0430   -6.9538 C   0  0  0  0  0  0
    0.4266    3.0344   -5.4127 C   0  0  0  0  0  0
   -2.0763    5.4972    1.3135 H   0  0  0  0  0  0
   -0.4335    1.0520    2.9197 H   0  0  0  0  0  0
   -1.1320    2.7976    4.5141 H   0  0  0  0  0  0
   -1.9335    4.9737    3.7310 H   0  0  0  0  0  0
   -1.5569    4.2749   -1.2405 H   0  0  0  0  0  0
   -1.3329    3.9057   -2.9550 H   0  0  0  0  0  0
   -1.3993    2.0012   -5.1136 H   0  0  0  0  0  0
   -2.9970    3.7934   -5.1791 H   0  0  0  0  0  0
   -1.7193    4.9926   -5.1580 H   0  0  0  0  0  0
   -2.3239    3.0372   -7.4065 H   0  0  0  0  0  0
   -2.5238    4.7689   -7.4400 H   0  0  0  0  0  0
   -0.4491    4.0562   -8.6403 H   0  0  0  0  0  0
   -0.0796    5.1106   -7.2986 H   0  0  0  0  0  0
    0.1558    2.0629   -7.3253 H   0  0  0  0  0  0
    1.4818    3.1946   -7.3013 H   0  0  0  0  0  0
    0.9166    3.9437   -5.0609 H   0  0  0  0  0  0
    1.0230    2.1964   -5.0498 H   0  0  0  0  0  0
    0.0374    0.0793    0.0162 C   0  0  0  0  0  0
    1.5895   -0.0156    0.0007 C   0  0  2  0  0  0
    2.0513    0.5377   -1.1237 F   0  0  0  0  0  0
    1.9934   -1.5070   -0.0195 C   0  0  0  0  0  0
    2.2252    0.6999    1.2235 C   0  0  0  0  0  0
    3.6402    0.6726    1.1956 O   0  0  0  0  0  0
   -0.3455   -0.4455    0.8928 H   0  0  0  0  0  0
   -0.3630   -0.4874   -0.8247 H   0  0  0  0  0  0
    1.6628   -2.0237    0.8823 H   0  0  0  0  0  0
    3.0745   -1.6307   -0.0913 H   0  0  0  0  0  0
    1.5571   -2.0258   -0.8741 H   0  0  0  0  0  0
    1.9310    1.7488    1.2552 H   0  0  0  0  0  0
    1.8848    0.2501    2.1571 H   0  0  0  0  0  0
    3.9705    1.1497    1.9604 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 39 44  1  0  0  0
 39 45  1  0  0  0
 39 46  1  0  0  0
 40 41  1  0  0  0
 40 47  1  0  0  0
 40 48  1  0  0  0
 41 49  1  0  0  0
M  END
> <s_m_entry_id>
7544

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34105.9474954147

> <r_psp_Prime_Solv_GB>
-5188.93605868862

> <r_psp_Prime_Coulomb>
-26455.8317123936

> <r_psp_Prime_vdW>
-4052.97146417885

> <r_psp_Prime_Covalent>
4414.61878877378

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.4729036086

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.101611331201

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.904226417959

> <r_psp_Prime_Bond_SGB>
49978.764890597

> <r_psp_Prime_Angle_Covalent>
2227.09330479623

> <r_psp_Prime_Angle_SGB>
-21649.0370423705

> <r_psp_Prime_Torsion_Covalent>
1719.62125755959

> <r_psp_Prime_NB14_LJ>
4238.95739760392

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25616.075569701

> <r_psp_Prime_NB14_SGB>
-15637.8246169721

> <r_psp_Prime_NBShort_LJ>
-7876.92803741225

> <r_psp_Prime_NBShort_Lipo>
-2176.4729036086

> <r_psp_Prime_NBShort_Elec>
-53087.2660984488

> <r_psp_Prime_NBShort_SGB>
18032.4345127005

> <r_psp_Prime_NBLong_LJ>
-415.000824370516

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1015.35881635423

> <r_psp_Prime_NBLong_SGB>
-1165.52894921722

> <r_psp_Prime_Self_SGB>
-34747.7448534263

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
468

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NAXShGKShbQ0gzXSlbQ0gyXVtPSF0pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
30.757278

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,43550310-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2153

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-8.36922842693027

> <r_i_glide_ligand_efficiency>
-0.348717851122094

> <r_i_glide_ligand_efficiency_sa>
-1.00587634081315

> <r_i_glide_ligand_efficiency_ln>
-2.00314040143262

> <r_i_glide_gscore>
-8.36922842693027

> <r_i_glide_evdw>
-38.1708908081055

> <r_i_glide_ecoul>
-0.537129044532776

> <r_i_glide_energy>
-38.7080198526382

> <r_i_glide_einternal>
4.87881898880005

> <r_i_glide_emodel>
-56.0077771297824

> <i_i_glide_confnum>
102

> <i_i_glide_posenum>
398

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
43550310

> <s_rge_R1_s_m_title>
43550310

> <s_rge_R1_s_m_entry_id>
17776

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.903

> <s_rge_R1_s_m_smiles>
[*]CC(F)(C)CO

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
745

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
903

> <r_rge_R1_r_sd_MW>
92.1121

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.6251

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(F)(C)CO

> <i_rge_R1_i_sd_canvasUID>
844

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(F)(C)CO

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
55910153f0ea78c3a11694d3620e0332b8dc2b8f03581411ed9a0886

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-39.5352601552659

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.85460209356461

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.42562628609267

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00400624801966387

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.8432895707451

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.4367345839

> <r_psp_MMGBSA_dG_Bind_vdW>
-40.6957231128376

> <r_psp_Lig_Strain_Energy>
5.86362534493492

> <r_psp_Lig_Strain_Coulomb>
-0.464260154622352

> <r_psp_Lig_Strain_Covalent>
3.42582715420447

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.225814243846651

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.537882781377419

> <r_psp_Lig_Strain_vdW>
3.21412688288355

> <r_psp_Ligand_Energy>
28.8388054744018

> <r_psp_Ligand_Coulomb>
9.93870364295616

> <r_psp_Ligand_Covalent>
20.7866366662764

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.10498170037794

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.8210129099319

> <r_psp_Ligand_vdW>
11.039459775479

> <r_psp_Complex_Energy>
-34105.9474954147

> <r_psp_Complex_Coulomb>
-26455.8317123936

> <r_psp_Complex_Covalent>
4414.61878877378

> <r_psp_Complex_Hbond>
-550.101611331201

> <r_psp_Complex_Lipo>
-2176.4729036086

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.93605868862

> <r_psp_Complex_vdW>
-4052.97146417885

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-45.3988855001517

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.3903419389826

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0040062480194365

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.0691038145865

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.9746173652793

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-43.9098499957258

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.64730250646941

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.47095375970412

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.46260191003173

> <r_i_glide_lipo>
-4.9708267731507

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.43197296009726

> <r_i_glide_erotb>
1.02268520340288

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1286

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   332.417

> <r_qp_dipole>
     7.130

> <r_qp_SASA>
   623.271

> <r_qp_FOSA>
   353.403

> <r_qp_FISA>
    92.679

> <r_qp_PISA>
   161.012

> <r_qp_WPSA>
    16.178

> <r_qp_volume>
  1098.541

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0462715

> <r_qp_ACxDN^.5/SA>
   0.0116717

> <r_qp_glob>
   0.8260989

> <r_qp_QPpolrz>
    35.495

> <r_qp_QPlogPC16>
    10.769

> <r_qp_QPlogPoct>
    18.556

> <r_qp_QPlogPw>
    10.158

> <r_qp_QPlogPo/w>
     3.643

> <r_qp_QPlogS>
    -4.885

> <r_qp_CIQPlogS>
    -4.613

> <r_qp_QPlogHERG>
    -5.114

> <r_qp_QPPCaco>
  1309.260

> <r_qp_QPlogBB>
    -0.664

> <r_qp_QPPMDCK>
   811.827

> <r_qp_QPlogKp>
    -2.084

> <r_qp_IP(eV)>
     8.504

> <r_qp_EA(eV)>
     0.513

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.381

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
    16.178

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    69.010

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0357005714847892

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,43550978
                    3D
 Structure written by MMmdl.
 42 45  0  0  1  0            999 V2000
   -3.3293    1.7354   -0.2033 C   0  0  0  0  0  0
   -2.1901    0.9305   -0.0911 C   0  0  0  0  0  0
   -2.2569   -0.4902   -0.0143 C   0  0  0  0  0  0
   -3.5246   -1.0989   -0.0679 C   0  0  0  0  0  0
   -4.6615   -0.3011   -0.1822 C   0  0  0  0  0  0
   -4.5623    1.0855   -0.2460 C   0  0  0  0  0  0
   -0.9010   -0.9758    0.0994 C   0  0  0  0  0  0
   -0.0554    0.1424    0.0590 C   0  0  0  0  0  0
   -0.8572    1.2624   -0.0306 N   0  0  0  0  0  0
    1.3855    0.2191    0.2023 C   0  0  0  0  0  0
    1.9430    1.3467   -0.2844 N   0  0  0  0  0  0
    2.0341   -0.6909    0.7197 O   0  0  0  0  0  0
    3.3679    1.6824   -0.2504 C   0  0  0  0  0  0
    3.7568    2.7692   -1.2821 C   0  0  0  0  0  0
    5.2487    3.1546   -1.2447 C   0  0  0  0  0  0
    5.7213    3.5113    0.1738 C   0  0  0  0  0  0
    5.4290    2.3697    1.1603 C   0  0  0  0  0  0
    3.9418    1.9642    1.1642 C   0  0  0  0  0  0
   -3.2665    2.8122   -0.2571 H   0  0  0  0  0  0
   -3.6239   -2.1733   -0.0209 H   0  0  0  0  0  0
   -5.6354   -0.7666   -0.2210 H   0  0  0  0  0  0
   -5.4644    1.6732   -0.3323 H   0  0  0  0  0  0
   -0.4686    2.1940   -0.0431 H   0  0  0  0  0  0
    1.3295    2.0661   -0.6373 H   0  0  0  0  0  0
    3.8956    0.7893   -0.5953 H   0  0  0  0  0  0
    3.4946    2.4434   -2.2898 H   0  0  0  0  0  0
    3.1763    3.6709   -1.0795 H   0  0  0  0  0  0
    5.8457    2.3248   -1.6265 H   0  0  0  0  0  0
    5.4314    3.9931   -1.9178 H   0  0  0  0  0  0
    6.7894    3.7313    0.1663 H   0  0  0  0  0  0
    5.2232    4.4227    0.5083 H   0  0  0  0  0  0
    6.0376    1.5027    0.8989 H   0  0  0  0  0  0
    5.7357    2.6615    2.1655 H   0  0  0  0  0  0
    3.3736    2.7778    1.6179 H   0  0  0  0  0  0
    3.8151    1.0934    1.8089 H   0  0  0  0  0  0
   -1.9921   -3.1071    1.9426 O   0  0  0  0  0  0
   -1.1032   -3.3388    1.1241 C   0  0  0  0  0  0
   -0.5227   -2.3866    0.2082 C   0  0  0  0  0  0
    0.4152   -3.0488   -0.4693 C   0  0  0  0  0  0
    0.4951   -4.3250   -0.1071 O   0  0  0  0  0  0
   -0.5090   -4.4886    0.9290 N   0  5  0  0  0  0
    1.1068   -2.7489   -1.2426 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  2  0  0  0
 37 38  1  0  0  0
 37 41  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 39 42  1  0  0  0
 40 41  1  0  0  0
M  CHG  1  41  -1
M  END
> <s_m_entry_id>
7109

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34096.4621773303

> <r_psp_Prime_Solv_GB>
-5111.13159699965

> <r_psp_Prime_Coulomb>
-26526.2148173429

> <r_psp_Prime_vdW>
-4061.66388765633

> <r_psp_Prime_Covalent>
4420.40218400889

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2171.50326470343

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.098260649317

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.394118534697

> <r_psp_Prime_Bond_SGB>
49996.4492648834

> <r_psp_Prime_Angle_Covalent>
2225.59747964647

> <r_psp_Prime_Angle_SGB>
-21665.9196658661

> <r_psp_Prime_Torsion_Covalent>
1726.41058582772

> <r_psp_Prime_NB14_LJ>
4236.57591086706

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25577.9798000606

> <r_psp_Prime_NB14_SGB>
-15635.2704229241

> <r_psp_Prime_NBShort_LJ>
-7883.35891137944

> <r_psp_Prime_NBShort_Lipo>
-2171.50326470343

> <r_psp_Prime_NBShort_Elec>
-53078.5649827087

> <r_psp_Prime_NBShort_SGB>
18066.4522317468

> <r_psp_Prime_NBLong_LJ>
-414.880887143947

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
974.370365305212

> <r_psp_Prime_NBLong_SGB>
-1113.80906156751

> <r_psp_Prime_Self_SGB>
-34759.0339432722

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
33

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKGMzPU8pW2NIXW9bbkhdMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0089

> <r_epik_Ionization_Penalty_Charging>
  0.0089

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.00893285415145294

> <i_epik_Tot_Q>
-1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
37.101878

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,43550978-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1356

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-7.58978424613449

> <r_i_glide_ligand_efficiency>
-0.316241010255604

> <r_i_glide_ligand_efficiency_sa>
-0.912196921343113

> <r_i_glide_ligand_efficiency_ln>
-1.8165836426053

> <r_i_glide_gscore>
-7.58978424613449

> <r_i_glide_evdw>
-47.132495880127

> <r_i_glide_ecoul>
1.16533994674683

> <r_i_glide_energy>
-45.9671559333801

> <r_i_glide_einternal>
3.48172950744629

> <r_i_glide_emodel>
-65.7777837974725

> <i_i_glide_confnum>
30

> <i_i_glide_posenum>
58

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
43550978

> <s_rge_R1_s_m_title>
43550978

> <s_rge_R1_s_m_entry_id>
17095

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.578

> <s_rge_R1_s_m_smiles>
[*]c1c(=O)[nH]oc1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
457

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
578

> <r_rge_R1_r_sd_MW>
85.0614

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
46

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.2014

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
O=c1cco[nH]1

> <i_rge_R1_i_sd_canvasUID>
522

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
O=c1cco[nH]1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
16c399de3a34a5ef441eca17b41397f959efed894d5c1422b19a5c6f

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
1.5034791176804

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-60.6857611130436

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.26198069522979

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.000655566135833396

> <r_psp_MMGBSA_dG_Bind_Lipo>
-19.8867846728804

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
130.322313727812

> <r_psp_MMGBSA_dG_Bind_vdW>
-49.5076139532098

> <r_psp_Lig_Strain_Energy>
4.27470774547436

> <r_psp_Lig_Strain_Coulomb>
1.74792677417044

> <r_psp_Lig_Strain_Covalent>
1.26218156334091

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0443934374903048

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.678759762216345

> <r_psp_Lig_Strain_vdW>
1.89896573268905

> <r_psp_Ligand_Energy>
-2.71461571415423

> <r_psp_Ligand_Coulomb>
-6.61324228683357

> <r_psp_Ligand_Covalent>
28.7336774922507

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.0918476930712

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-34.9021303648724

> <r_psp_Ligand_vdW>
11.1589271383723

> <r_psp_Complex_Energy>
-34096.4621773303

> <r_psp_Complex_Coulomb>
-26526.2148173429

> <r_psp_Complex_Covalent>
4420.40218400889

> <r_psp_Complex_Hbond>
-550.098260649317

> <r_psp_Complex_Lipo>
-2171.50326470343

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5111.13159699965

> <r_psp_Complex_vdW>
-4061.66388765633

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-2.77122862774559

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-62.4336878872527

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.000655566135606023

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-19.9311781103656

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
131.00107349003

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-51.4065796859036

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
0.0626449632366833

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
0.093967444855025

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
0.359851543022171

> <r_i_glide_lipo>
-3.80288838930784

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.31707033169043

> <r_i_glide_erotb>
0.711998276858113

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2214

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   325.366

> <r_qp_dipole>
     6.951

> <r_qp_SASA>
   602.446

> <r_qp_FOSA>
   239.721

> <r_qp_FISA>
   156.049

> <r_qp_PISA>
   206.676

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1034.299

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0467180

> <r_qp_ACxDN^.5/SA>
   0.0158127

> <r_qp_glob>
   0.8210028

> <r_qp_QPpolrz>
    35.928

> <r_qp_QPlogPC16>
    11.012

> <r_qp_QPlogPoct>
    19.822

> <r_qp_QPlogPw>
    13.006

> <r_qp_QPlogPo/w>
     2.328

> <r_qp_QPlogS>
    -4.804

> <r_qp_CIQPlogS>
    -4.342

> <r_qp_QPlogHERG>
    -5.414

> <r_qp_QPPCaco>
   328.163

> <r_qp_QPlogBB>
    -1.101

> <r_qp_QPPMDCK>
   148.354

> <r_qp_QPlogKp>
    -3.475

> <r_qp_IP(eV)>
     8.236

> <r_qp_EA(eV)>
     0.485

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.196

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    85.610

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   102.880

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00170998496539833

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,43550978
                    3D
 Structure written by MMmdl.
 42 45  0  0  1  0            999 V2000
   -3.3169    1.7151    0.1201 C   0  0  0  0  0  0
   -2.1698    0.9180    0.0377 C   0  0  0  0  0  0
   -2.2240   -0.5047   -0.0116 C   0  0  0  0  0  0
   -3.4874   -1.1231    0.0323 C   0  0  0  0  0  0
   -4.6322   -0.3325    0.1152 C   0  0  0  0  0  0
   -4.5450    1.0557    0.1572 C   0  0  0  0  0  0
   -0.8642   -0.9822   -0.0916 C   0  0  0  0  0  0
   -0.0291    0.1457   -0.0872 C   0  0  0  0  0  0
   -0.8393    1.2605   -0.0189 N   0  0  0  0  0  0
    1.4066    0.2363   -0.2553 C   0  0  0  0  0  0
    1.9682    1.3391    0.2804 N   0  0  0  0  0  0
    2.0448   -0.6401   -0.8394 O   0  0  0  0  0  0
    3.3899    1.6852    0.2319 C   0  0  0  0  0  0
    3.9247    2.0599   -1.1767 C   0  0  0  0  0  0
    5.4099    2.4725   -1.1854 C   0  0  0  0  0  0
    5.7225    3.5517   -0.1364 C   0  0  0  0  0  0
    5.2897    3.1033    1.2686 C   0  0  0  0  0  0
    3.8011    2.7062    1.3206 C   0  0  0  0  0  0
   -3.2638    2.7933    0.1543 H   0  0  0  0  0  0
   -3.5787   -2.1987    0.0067 H   0  0  0  0  0  0
   -5.6032   -0.8046    0.1487 H   0  0  0  0  0  0
   -5.4532    1.6369    0.2212 H   0  0  0  0  0  0
   -0.4583    2.1953   -0.0282 H   0  0  0  0  0  0
    1.3605    2.0291    0.6963 H   0  0  0  0  0  0
    3.9312    0.7753    0.5046 H   0  0  0  0  0  0
    3.7840    1.2311   -1.8719 H   0  0  0  0  0  0
    3.3415    2.8976   -1.5626 H   0  0  0  0  0  0
    6.0278    1.5937   -0.9940 H   0  0  0  0  0  0
    5.6898    2.8278   -2.1779 H   0  0  0  0  0  0
    6.7895    3.7775   -0.1427 H   0  0  0  0  0  0
    5.2117    4.4792   -0.3999 H   0  0  0  0  0  0
    5.9007    2.2550    1.5816 H   0  0  0  0  0  0
    5.4861    3.8987    1.9887 H   0  0  0  0  0  0
    3.2105    3.6149    1.1922 H   0  0  0  0  0  0
    3.5676    2.3147    2.3120 H   0  0  0  0  0  0
   -0.6169   -5.7196   -0.7938 O   0  0  0  0  0  0
   -0.3637   -4.5774   -0.4169 C   0  0  0  0  0  0
   -1.1311   -3.4112   -0.7639 C   0  0  0  0  0  0
   -0.5018   -2.3979   -0.1654 C   0  0  0  0  0  0
    0.5413   -2.7824    0.5655 O   0  0  0  0  0  0
    0.6255   -4.2143    0.3594 N   0  5  0  0  0  0
   -2.0188   -3.3799   -1.3773 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  2  0  0  0
 37 38  1  0  0  0
 37 41  1  0  0  0
 38 42  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 40 41  1  0  0  0
M  CHG  1  41  -1
M  END
> <s_m_entry_id>
7105

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34123.9657635422

> <r_psp_Prime_Solv_GB>
-5109.48665423681

> <r_psp_Prime_Coulomb>
-26554.2726896534

> <r_psp_Prime_vdW>
-4061.15300116642

> <r_psp_Prime_Covalent>
4419.16829375886

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2171.80342712118

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.165751135627

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.14326793596

> <r_psp_Prime_Bond_SGB>
49995.2601055689

> <r_psp_Prime_Angle_Covalent>
2225.02926593389

> <r_psp_Prime_Angle_SGB>
-21672.6314322511

> <r_psp_Prime_Torsion_Covalent>
1726.99575988901

> <r_psp_Prime_NB14_LJ>
4236.6333331322

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25540.9533210929

> <r_psp_Prime_NB14_SGB>
-15620.7418765499

> <r_psp_Prime_NBShort_LJ>
-7883.12113950327

> <r_psp_Prime_NBShort_Lipo>
-2171.80342712118

> <r_psp_Prime_NBShort_Elec>
-53066.2210324337

> <r_psp_Prime_NBShort_SGB>
18061.2152313941

> <r_psp_Prime_NBLong_LJ>
-414.665194795351

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
970.995021687383

> <r_psp_Prime_NBLong_SGB>
-1114.94334524591

> <r_psp_Prime_Self_SGB>
-34757.6453371529

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
29

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKFtjSF1jMz1PKW9bbkhdMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0128

> <r_epik_Ionization_Penalty_Charging>
  0.0128

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.0128603306131608

> <i_epik_Tot_Q>
-1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.748362

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,43550978-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1357

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-7.31883674644283

> <r_i_glide_ligand_efficiency>
-0.304951531101784

> <r_i_glide_ligand_efficiency_sa>
-0.87963242846043

> <r_i_glide_ligand_efficiency_ln>
-1.75173347295847

> <r_i_glide_gscore>
-7.31883674644283

> <r_i_glide_evdw>
-43.7855110168457

> <r_i_glide_ecoul>
-1.4324871301651

> <r_i_glide_energy>
-45.2179981470108

> <r_i_glide_einternal>
2.05173850059509

> <r_i_glide_emodel>
-64.5068596336564

> <i_i_glide_confnum>
37

> <i_i_glide_posenum>
316

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
43550978

> <s_rge_R1_s_m_title>
43550978

> <s_rge_R1_s_m_entry_id>
17096

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.578

> <s_rge_R1_s_m_smiles>
[*]c1cc(=O)[nH]o1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
457

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
578

> <r_rge_R1_r_sd_MW>
85.0614

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
46

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.2014

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
O=c1cco[nH]1

> <i_rge_R1_i_sd_canvasUID>
522

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
O=c1cco[nH]1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
b200e7e002b83d50d7d3c023d46e7c20392453ee858ff49a9fad741a

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-2.61650582247967

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-73.6379025808201

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.86404477091128

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0681460524459681

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.1714401166873

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
137.922339415449

> <r_psp_MMGBSA_dG_Bind_vdW>
-48.5254012588016

> <r_psp_Lig_Strain_Energy>
3.16194854543903

> <r_psp_Lig_Strain_Coulomb>
0.222373000949656

> <r_psp_Lig_Strain_Covalent>
1.86424563902356

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.00073812016515773

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.244818839638043

> <r_psp_Lig_Strain_vdW>
0.831249185992966

> <r_psp_Ligand_Energy>
-26.0982169858993

> <r_psp_Ligand_Coulomb>
-21.7189731296271

> <r_psp_Ligand_Covalent>
26.8977231665441

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.10735466701139

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-40.857213289673

> <r_psp_Ligand_vdW>
10.687600933868

> <r_psp_Complex_Energy>
-34123.9657635422

> <r_psp_Complex_Coulomb>
-26554.2726896534

> <r_psp_Complex_Covalent>
4419.16829375886

> <r_psp_Complex_Hbond>
-550.165751135627

> <r_psp_Complex_Lipo>
-2171.80342712118

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5109.48665423681

> <r_psp_Complex_vdW>
-4061.15300116642

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-5.77845436786447

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-73.8602755818101

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0681460524457407

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.170701996517

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
137.677520575812

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.356650444799

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-0.109021075936653

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-0.163531613904979

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-0.626249906948127

> <r_i_glide_lipo>
-4.40158246290513

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.22510394002876

> <r_i_glide_erotb>
0.711998276858113

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2333

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   325.366

> <r_qp_dipole>
    12.034

> <r_qp_SASA>
   607.788

> <r_qp_FOSA>
   237.510

> <r_qp_FISA>
   167.091

> <r_qp_PISA>
   203.187

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1040.986

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.1391171

> <r_qp_ACxDN^.5/SA>
   0.0156737

> <r_qp_glob>
   0.8172902

> <r_qp_QPpolrz>
    36.162

> <r_qp_QPlogPC16>
    11.126

> <r_qp_QPlogPoct>
    21.208

> <r_qp_QPlogPw>
    13.071

> <r_qp_QPlogPo/w>
     2.285

> <r_qp_QPlogS>
    -4.891

> <r_qp_CIQPlogS>
    -4.342

> <r_qp_QPlogHERG>
    -5.457

> <r_qp_QPPCaco>
   257.857

> <r_qp_QPlogBB>
    -1.225

> <r_qp_QPPMDCK>
   114.320

> <r_qp_QPlogKp>
    -3.691

> <r_qp_IP(eV)>
     8.736

> <r_qp_EA(eV)>
     0.942

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.209

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    83.484

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   106.125

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.000850862095951733

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,43550978
                    3D
 Structure written by MMmdl.
 43 46  0  0  1  0            999 V2000
   -3.3503    1.7114    0.2707 C   0  0  0  0  0  0
   -2.2027    0.9242    0.1232 C   0  0  0  0  0  0
   -2.2611   -0.4910   -0.0252 C   0  0  0  0  0  0
   -3.5206   -1.1159   -0.0178 C   0  0  0  0  0  0
   -4.6648   -0.3342    0.1307 C   0  0  0  0  0  0
   -4.5776    1.0482    0.2709 C   0  0  0  0  0  0
   -0.9034   -0.9522   -0.1538 C   0  0  0  0  0  0
   -0.0595    0.1597   -0.0638 C   0  0  0  0  0  0
   -0.8694    1.2689    0.0824 N   0  0  0  0  0  0
    1.3816    0.2315   -0.1978 C   0  0  0  0  0  0
    1.9426    1.3636    0.2741 N   0  0  0  0  0  0
    2.0262   -0.6930   -0.6955 O   0  0  0  0  0  0
    3.3708    1.6865    0.2452 C   0  0  0  0  0  0
    3.9552    1.9493   -1.1688 C   0  0  0  0  0  0
    5.4477    2.3346   -1.1595 C   0  0  0  0  0  0
    5.7493    3.4817   -0.1817 C   0  0  0  0  0  0
    5.2616    3.1464    1.2370 C   0  0  0  0  0  0
    3.7648    2.7796    1.2681 C   0  0  0  0  0  0
   -3.2986    2.7847    0.3810 H   0  0  0  0  0  0
   -3.6061   -2.1871   -0.1256 H   0  0  0  0  0  0
   -5.6355   -0.8083    0.1366 H   0  0  0  0  0  0
   -5.4858    1.6223    0.3832 H   0  0  0  0  0  0
   -0.4870    2.2012    0.1441 H   0  0  0  0  0  0
    1.3346    2.0936    0.6142 H   0  0  0  0  0  0
    3.8885    0.7922    0.6021 H   0  0  0  0  0  0
    3.8197    1.0753   -1.8074 H   0  0  0  0  0  0
    3.4002    2.7668   -1.6320 H   0  0  0  0  0  0
    6.0426    1.4616   -0.8859 H   0  0  0  0  0  0
    5.7643    2.6124   -2.1658 H   0  0  0  0  0  0
    6.8205    3.6865   -0.1680 H   0  0  0  0  0  0
    5.2671    4.3968   -0.5294 H   0  0  0  0  0  0
    5.8452    2.3135    1.6325 H   0  0  0  0  0  0
    5.4500    3.9898    1.9027 H   0  0  0  0  0  0
    3.1950    3.6852    1.0531 H   0  0  0  0  0  0
    3.4928    2.4664    2.2774 H   0  0  0  0  0  0
    0.6588   -2.8623    1.5631 O   0  0  0  0  0  0
    0.1093   -3.1339    0.4960 C   0  0  0  0  0  0
    0.0485   -4.4150   -0.1604 C   0  0  0  0  0  0
   -0.6918   -4.2272   -1.2524 C   0  0  0  0  0  0
   -1.1134   -2.9759   -1.3759 O   0  0  0  0  0  0
   -0.5614   -2.2818   -0.3146 N   0  0  0  0  0  0
    0.5005   -5.3340    0.1812 H   0  0  0  0  0  0
   -1.0129   -4.8952   -2.0381 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  2  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 42  1  0  0  0
 39 40  1  0  0  0
 39 43  1  0  0  0
 40 41  1  0  0  0
M  END
> <s_m_entry_id>
7281

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34119.3087322338

> <r_psp_Prime_Solv_GB>
-5191.9122177906

> <r_psp_Prime_Coulomb>
-26470.7067009609

> <r_psp_Prime_vdW>
-4064.2086251547

> <r_psp_Prime_Covalent>
4424.13337541059

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2170.25622752886

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.105802221743

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.118487136655

> <r_psp_Prime_Bond_SGB>
49982.8325032626

> <r_psp_Prime_Angle_Covalent>
2223.72258566156

> <r_psp_Prime_Angle_SGB>
-21656.2897311499

> <r_psp_Prime_Torsion_Covalent>
1733.29230261238

> <r_psp_Prime_NB14_LJ>
4236.68852613276

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25589.2502067205

> <r_psp_Prime_NB14_SGB>
-15635.6856844312

> <r_psp_Prime_NBShort_LJ>
-7886.02963438555

> <r_psp_Prime_NBShort_Lipo>
-2170.25622752886

> <r_psp_Prime_NBShort_Elec>
-53078.9485418897

> <r_psp_Prime_NBShort_SGB>
18032.3752076748

> <r_psp_Prime_NBLong_LJ>
-414.867516901922

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.99163420832

> <r_psp_Prime_NBLong_SGB>
-1166.07872802055

> <r_psp_Prime_Self_SGB>
-34749.0657851263

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
205

> <i_lp_mmshare_version>
53156

> <s_epik_input>
Tz1jMVtjSF1bY0hdb24xLWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
3.41465821282809e-007

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
37.815503

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,43550978-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1358

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.96898466738314

> <r_i_glide_ligand_efficiency>
-0.373707694474297

> <r_i_glide_ligand_efficiency_sa>
-1.07795952241032

> <r_i_glide_ligand_efficiency_ln>
-2.14668959079357

> <r_i_glide_gscore>
-8.96898466738314

> <r_i_glide_evdw>
-46.692455291748

> <r_i_glide_ecoul>
-1.79679369926453

> <r_i_glide_energy>
-48.4892489910126

> <r_i_glide_einternal>
5.15388631820679

> <r_i_glide_emodel>
-70.1056783941617

> <i_i_glide_confnum>
32

> <i_i_glide_posenum>
55

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
43550978

> <s_rge_R1_s_m_title>
43550978

> <s_rge_R1_s_m_entry_id>
17097

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.578

> <s_rge_R1_s_m_smiles>
[*]n1occc1=O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
457

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
578

> <r_rge_R1_r_sd_MW>
85.0614

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
46

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.2014

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
O=c1cco[nH]1

> <i_rge_R1_i_sd_canvasUID>
522

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
O=c1cco[nH]1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
41da7978380763ff188f91956bc91389f513c42991f17bcf5babe8b8

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-41.7816242823974

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.58753679797155

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.60002550921217

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00819713856185444

> <r_psp_MMGBSA_dG_Bind_Lipo>
-18.7402991412

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
29.1922807152714

> <r_psp_MMGBSA_dG_Bind_vdW>
-51.2378974290718

> <r_psp_Lig_Strain_Energy>
4.92013359915492

> <r_psp_Lig_Strain_Coulomb>
-0.0443940631617323

> <r_psp_Lig_Strain_Covalent>
5.60022637732712

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0044545342568828

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.468056131923575

> <r_psp_Lig_Strain_vdW>
-0.163188048830078

> <r_psp_Ligand_Energy>
17.7239327824161

> <r_psp_Ligand_Coulomb>
-5.2033502199497

> <r_psp_Ligand_Covalent>
28.1268240799652

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-0.991296050179899

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-14.5527181432769

> <r_psp_Ligand_vdW>
10.3444731158574

> <r_psp_Complex_Energy>
-34119.3087322338

> <r_psp_Complex_Coulomb>
-26470.7067009609

> <r_psp_Complex_Covalent>
4424.13337541059

> <r_psp_Complex_Hbond>
-550.105802221743

> <r_psp_Complex_Lipo>
-2170.25622752886

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5191.9122177906

> <r_psp_Complex_vdW>
-4064.2086251547

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-46.7017578815066

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.54314273484852

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.00020086811400688

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00819713856162707

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-18.7358446069379

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
29.660336847197

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-51.0747093802461

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.74090101176656

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.61135151764984

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.0002599245874

> <r_i_glide_lipo>
-4.46730383722316

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.60564965502192

> <r_i_glide_erotb>
0.70811064433902

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
344

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   325.366

> <r_qp_dipole>
     6.671

> <r_qp_SASA>
   613.280

> <r_qp_FOSA>
   237.587

> <r_qp_FISA>
   102.467

> <r_qp_PISA>
   273.225

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1052.866

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0422721

> <r_qp_ACxDN^.5/SA>
   0.0126829

> <r_qp_glob>
   0.8161222

> <r_qp_QPpolrz>
    37.307

> <r_qp_QPlogPC16>
    11.053

> <r_qp_QPlogPoct>
    18.618

> <r_qp_QPlogPw>
    11.656

> <r_qp_QPlogPo/w>
     3.059

> <r_qp_QPlogS>
    -5.098

> <r_qp_CIQPlogS>
    -4.416

> <r_qp_QPlogHERG>
    -5.810

> <r_qp_QPPCaco>
  1057.316

> <r_qp_QPlogBB>
    -0.583

> <r_qp_QPPMDCK>
   525.427

> <r_qp_QPlogKp>
    -2.253

> <r_qp_IP(eV)>
     8.466

> <r_qp_EA(eV)>
     0.724

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.299

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    88.804

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0144836755443828

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,43618162
                    3D
 Structure written by MMmdl.
 52 54  0  0  1  0            999 V2000
   -2.0238    4.1507   -1.6767 C   0  0  0  0  0  0
   -1.5715    3.2231   -0.7317 C   0  0  0  0  0  0
   -0.9162    2.0137   -1.1017 C   0  0  0  0  0  0
   -0.7304    1.7405   -2.4680 C   0  0  0  0  0  0
   -1.1815    2.6624   -3.4108 C   0  0  0  0  0  0
   -1.8121    3.8406   -3.0202 C   0  0  0  0  0  0
   -0.5877    1.3284    0.1206 C   0  0  0  0  0  0
   -1.0652    2.0928    1.1823 C   0  0  0  0  0  0
   -1.6323    3.2312    0.6447 N   0  0  0  0  0  0
   -0.9447    1.8308    2.6006 C   0  0  0  0  0  0
   -1.6701    2.6419    3.3975 N   0  0  0  0  0  0
   -0.2309    0.9197    3.0231 O   0  0  0  0  0  0
   -1.6987    2.6023    4.8613 C   0  0  0  0  0  0
   -0.3813    3.0461    5.5526 C   0  0  0  0  0  0
   -0.4592    3.0491    7.0920 C   0  0  0  0  0  0
   -1.6802    3.8232    7.6137 C   0  0  0  0  0  0
   -2.9830    3.2848    7.0014 C   0  0  0  0  0  0
   -2.9496    3.2902    5.4602 C   0  0  0  0  0  0
   -2.5178    5.0673   -1.3890 H   0  0  0  0  0  0
   -0.2488    0.8298   -2.7912 H   0  0  0  0  0  0
   -1.0414    2.4598   -4.4627 H   0  0  0  0  0  0
   -2.1488    4.5317   -3.7792 H   0  0  0  0  0  0
   -2.0314    3.9536    1.2262 H   0  0  0  0  0  0
   -2.1825    3.3986    2.9701 H   0  0  0  0  0  0
   -1.8194    1.5504    5.1335 H   0  0  0  0  0  0
    0.4477    2.4089    5.2419 H   0  0  0  0  0  0
   -0.1388    4.0592    5.2276 H   0  0  0  0  0  0
   -0.5036    2.0199    7.4520 H   0  0  0  0  0  0
    0.4549    3.4748    7.5076 H   0  0  0  0  0  0
   -1.7254    3.7572    8.7015 H   0  0  0  0  0  0
   -1.5730    4.8828    7.3762 H   0  0  0  0  0  0
   -3.1547    2.2670    7.3551 H   0  0  0  0  0  0
   -3.8295    3.8743    7.3556 H   0  0  0  0  0  0
   -2.9713    4.3306    5.1313 H   0  0  0  0  0  0
   -3.8572    2.8190    5.0796 H   0  0  0  0  0  0
    0.0574    0.1248    0.2302 O   0  0  0  0  0  0
    1.4193    0.1711   -0.1821 C   0  0  0  0  0  0
    2.1222   -1.1590    0.1854 C   0  0  2  0  0  0
    2.0349   -1.4379    1.6994 C   0  0  0  0  0  0
    3.6013   -1.2223   -0.2758 C   0  0  0  0  0  0
    3.7295   -1.1792   -1.8057 N   0  3  0  0  0  0
    1.5789   -1.9675   -0.3088 H   0  0  0  0  0  0
    1.4616    0.3378   -1.2587 H   0  0  0  0  0  0
    1.9381    1.0071    0.2937 H   0  0  0  0  0  0
    2.5270   -0.6559    2.2793 H   0  0  0  0  0  0
    2.5055   -2.3876    1.9569 H   0  0  0  0  0  0
    0.9994   -1.4947    2.0372 H   0  0  0  0  0  0
    4.1996   -0.3827    0.0807 H   0  0  0  0  0  0
    4.0868   -2.1616   -0.0076 H   0  0  0  0  0  0
    4.7015   -1.2332   -2.0751 H   0  0  0  0  0  0
    3.3401   -0.3189   -2.1641 H   0  0  0  0  0  0
    3.2340   -1.9569   -2.2177 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 43  1  0  0  0
 37 44  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 42  1  0  0  0
 39 45  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
M  CHG  1  41   1
M  END
> <s_m_entry_id>
7270

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34104.0461904299

> <r_psp_Prime_Solv_GB>
-5260.50845201343

> <r_psp_Prime_Coulomb>
-26408.0968684714

> <r_psp_Prime_vdW>
-4034.86117678234

> <r_psp_Prime_Covalent>
4427.21173324047

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2181.06278897817

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.476103385889

> <r_psp_Prime_Packing>
-55.8446424788007

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.867070935505

> <r_psp_Prime_Bond_SGB>
49968.3766109297

> <r_psp_Prime_Angle_Covalent>
2225.80721746983

> <r_psp_Prime_Angle_SGB>
-21653.8610987347

> <r_psp_Prime_Torsion_Covalent>
1734.53744483514

> <r_psp_Prime_NB14_LJ>
4242.39034878519

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25577.3819681777

> <r_psp_Prime_NB14_SGB>
-15623.2379887522

> <r_psp_Prime_NBShort_LJ>
-7862.40872573486

> <r_psp_Prime_NBShort_Lipo>
-2181.06278897817

> <r_psp_Prime_NBShort_Elec>
-53055.2017911475

> <r_psp_Prime_NBShort_SGB>
18012.2375289537

> <r_psp_Prime_NBLong_LJ>
-414.842799832678

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1069.72295449843

> <r_psp_Prime_NBLong_SGB>
-1224.92867069993

> <r_psp_Prime_Self_SGB>
-34739.09483371

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
194

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE9bQ0gyXVtDQEhdKFtDSDNdKVtDSDJdW05IMl0pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0007

> <r_epik_Ionization_Penalty_Charging>
  0.0007

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.000744070040823187

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
38.18341

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,43618162-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2156

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.47920875896706

> <r_i_glide_ligand_efficiency>
-0.311633698290294

> <r_i_glide_ligand_efficiency_sa>
-0.898907133952712

> <r_i_glide_ligand_efficiency_ln>
-1.79011785454765

> <r_i_glide_gscore>
-7.47920875896706

> <r_i_glide_evdw>
-34.951831817627

> <r_i_glide_ecoul>
-3.09363198280334

> <r_i_glide_energy>
-38.0454638004303

> <r_i_glide_einternal>
2.40733027458191

> <r_i_glide_emodel>
-48.2374013743336

> <i_i_glide_confnum>
129

> <i_i_glide_posenum>
217

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
43618162

> <s_rge_R1_s_m_title>
43618162

> <s_rge_R1_s_m_entry_id>
17778

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.904

> <s_rge_R1_s_m_smiles>
[*]OCC(C)CN

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
746

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
904

> <r_rge_R1_r_sd_MW>
89.1362

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
46.25

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.6759

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCC(C)CN

> <i_rge_R1_i_sd_canvasUID>
845

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCC(C)CN

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
154942ffadfc8d77efb3b61804244adc5ca173a4a7eca71afe6604ae

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-31.2079951892883

> <r_psp_MMGBSA_dG_Bind_Coulomb>
42.9042659763581

> <r_psp_MMGBSA_dG_Bind_Covalent>
11.0721422534261

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.378498302708067

> <r_psp_MMGBSA_dG_Bind_Lipo>
-28.6622435363797

> <r_psp_MMGBSA_dG_Bind_Packing>
-5.1591754868241e-008

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-31.8815470959071

> <r_psp_MMGBSA_dG_Bind_vdW>
-24.2621144324044

> <r_psp_Lig_Strain_Energy>
12.8935086622581

> <r_psp_Lig_Strain_Coulomb>
-3.70551376037275

> <r_psp_Lig_Strain_Covalent>
11.0723431215406

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.158072276011052

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
2.17387061469731

> <r_psp_Lig_Strain_vdW>
3.51088096240404

> <r_psp_Ligand_Energy>
22.4128454931884

> <r_psp_Ligand_Coulomb>
7.91467949524217

> <r_psp_Ligand_Covalent>
25.7330651656382

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.87591310431394

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-22.0751245549291

> <r_psp_Ligand_vdW>
12.716138491551

> <r_psp_Complex_Energy>
-34104.0461904299

> <r_psp_Complex_Coulomb>
-26408.0968684714

> <r_psp_Complex_Covalent>
4427.21173324047

> <r_psp_Complex_Hbond>
-550.476103385889

> <r_psp_Complex_Lipo>
-2181.06278897817

> <r_psp_Complex_Packing>
-55.8446424788007

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5260.50845201343

> <r_psp_Complex_vdW>
-4034.86117678234

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-44.1015038514961

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
46.6097797366929

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.37849830270784

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-28.5041712603638

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-5.15918046062325e-008

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-34.0554177106023

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-27.7729953948128

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.30033313288701

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.95049969933052

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-7.46950529038286

> <r_i_glide_lipo>
-5.07502738439213

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.22602384638029

> <r_i_glide_erotb>
1.03347886010721

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2276

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   329.441

> <r_qp_dipole>
     7.808

> <r_qp_SASA>
   650.056

> <r_qp_FOSA>
   377.347

> <r_qp_FISA>
    97.980

> <r_qp_PISA>
   174.729

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1138.666

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     4.250

> <r_qp_dip^2/V>
   0.0535462

> <r_qp_ACxDN^.5/SA>
   0.0130758

> <r_qp_glob>
   0.8112322

> <r_qp_QPpolrz>
    36.589

> <r_qp_QPlogPC16>
    11.618

> <r_qp_QPlogPoct>
    20.408

> <r_qp_QPlogPw>
    11.639

> <r_qp_QPlogPo/w>
     3.034

> <r_qp_QPlogS>
    -3.652

> <r_qp_CIQPlogS>
    -3.369

> <r_qp_QPlogHERG>
    -6.146

> <r_qp_QPPCaco>
   290.839

> <r_qp_QPlogBB>
    -0.452

> <r_qp_QPPMDCK>
   144.046

> <r_qp_QPlogKp>
    -4.100

> <r_qp_IP(eV)>
     8.479

> <r_qp_EA(eV)>
     0.552

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.317

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    88.805

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    83.647

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00582732575510972

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,43618162
                    3D
 Structure written by MMmdl.
 52 54  0  0  1  0            999 V2000
    3.0664    3.8305   -3.2119 C   0  0  0  0  0  0
    2.7323    2.5423   -2.7795 C   0  0  0  0  0  0
    2.3641    2.2558   -1.4354 C   0  0  0  0  0  0
    2.3396    3.3144   -0.5101 C   0  0  0  0  0  0
    2.6719    4.5991   -0.9358 C   0  0  0  0  0  0
    3.0265    4.8479   -2.2586 C   0  0  0  0  0  0
    2.0791    0.8453   -1.3471 C   0  0  0  0  0  0
    2.2995    0.3130   -2.6245 C   0  0  0  0  0  0
    2.6716    1.3489   -3.4574 N   0  0  0  0  0  0
    2.1165   -1.0517   -3.0828 C   0  0  0  0  0  0
    2.6182   -1.3203   -4.3062 N   0  0  0  0  0  0
    1.5281   -1.8870   -2.3944 O   0  0  0  0  0  0
    2.5636   -2.6160   -4.9875 C   0  0  0  0  0  0
    2.7598   -2.5032   -6.5188 C   0  0  0  0  0  0
    2.7139   -3.8600   -7.2487 C   0  0  0  0  0  0
    3.6680   -4.8901   -6.6228 C   0  0  0  0  0  0
    3.3913   -5.0659   -5.1209 C   0  0  0  0  0  0
    3.4407   -3.7294   -4.3542 C   0  0  0  0  0  0
    3.3441    4.0378   -4.2350 H   0  0  0  0  0  0
    2.0661    3.1415    0.5203 H   0  0  0  0  0  0
    2.6542    5.4154   -0.2285 H   0  0  0  0  0  0
    3.2777    5.8564   -2.5536 H   0  0  0  0  0  0
    2.8642    1.2020   -4.4375 H   0  0  0  0  0  0
    3.1735   -0.6107   -4.7610 H   0  0  0  0  0  0
    1.5343   -2.9677   -4.8794 H   0  0  0  0  0  0
    2.0078   -1.8389   -6.9472 H   0  0  0  0  0  0
    3.7320   -2.0491   -6.7179 H   0  0  0  0  0  0
    1.6949   -4.2492   -7.2218 H   0  0  0  0  0  0
    2.9564   -3.7220   -8.3032 H   0  0  0  0  0  0
    3.5670   -5.8485   -7.1336 H   0  0  0  0  0  0
    4.7010   -4.5719   -6.7712 H   0  0  0  0  0  0
    2.4090   -5.5214   -4.9864 H   0  0  0  0  0  0
    4.1090   -5.7659   -4.6914 H   0  0  0  0  0  0
    4.4779   -3.3911   -4.3332 H   0  0  0  0  0  0
    3.1466   -3.9052   -3.3186 H   0  0  0  0  0  0
    0.0459   -0.3011    2.4913 O   0  0  0  0  0  0
   -0.2662   -0.9288    1.2624 C   0  0  0  0  0  0
    0.0942   -0.0220    0.0533 C   0  0  2  0  0  0
    1.6335    0.1316   -0.0772 C   0  0  0  0  0  0
   -0.6256    1.3585    0.0528 C   0  0  0  0  0  0
   -2.1541    1.2160    0.0484 N   0  3  0  0  0  0
   -0.2340   -0.5589   -0.8389 H   0  0  0  0  0  0
   -0.1157   -0.9227    3.2054 H   0  0  0  0  0  0
    0.2968   -1.8626    1.2252 H   0  0  0  0  0  0
   -1.3265   -1.1827    1.2750 H   0  0  0  0  0  0
    2.0996   -0.8533   -0.0249 H   0  0  0  0  0  0
    2.0214    0.6558    0.7973 H   0  0  0  0  0  0
   -0.4022    1.9626    0.9329 H   0  0  0  0  0  0
   -0.4326    1.9394   -0.8492 H   0  0  0  0  0  0
   -2.5877    2.1282    0.0364 H   0  0  0  0  0  0
   -2.4577    0.7223    0.8756 H   0  0  0  0  0  0
   -2.4533    0.7021   -0.7680 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 42  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
M  CHG  1  41   1
M  END
> <s_m_entry_id>
7092

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34114.9717038343

> <r_psp_Prime_Solv_GB>
-5264.50945636695

> <r_psp_Prime_Coulomb>
-26403.1968893208

> <r_psp_Prime_vdW>
-4045.10811464274

> <r_psp_Prime_Covalent>
4422.19882904277

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.62917756244

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.474356075426

> <r_psp_Prime_Packing>
-55.8446473484228

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.250972025832

> <r_psp_Prime_Bond_SGB>
49981.6849051857

> <r_psp_Prime_Angle_Covalent>
2229.31187770898

> <r_psp_Prime_Angle_SGB>
-21653.88221676

> <r_psp_Prime_Torsion_Covalent>
1724.63597930795

> <r_psp_Prime_NB14_LJ>
4238.6712818789

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25584.5087553361

> <r_psp_Prime_NB14_SGB>
-15633.2816852367

> <r_psp_Prime_NBShort_LJ>
-7868.85949912074

> <r_psp_Prime_NBShort_Lipo>
-2177.62917756244

> <r_psp_Prime_NBShort_Elec>
-53054.1983140283

> <r_psp_Prime_NBShort_SGB>
18014.4829620301

> <r_psp_Prime_NBLong_LJ>
-414.919897400893

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1066.49266937142

> <r_psp_Prime_NBLong_SGB>
-1223.53841889332

> <r_psp_Prime_Self_SGB>
-34749.9750026929

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
16

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NAQEhdKFtDSDJdW09IXSlbQ0gyXVtOSDJdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0008

> <r_epik_Ionization_Penalty_Charging>
  0.0008

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.000777364403628235

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.11644

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,43618162-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2158

> <i_i_glide_rotatable_bonds>
8

> <r_i_docking_score>
-7.51964885173784

> <r_i_glide_ligand_efficiency>
-0.313318702155743

> <r_i_glide_ligand_efficiency_sa>
-0.903767526149384

> <r_i_glide_ligand_efficiency_ln>
-1.79979702442264

> <r_i_glide_gscore>
-7.51964885173784

> <r_i_glide_evdw>
-33.106086730957

> <r_i_glide_ecoul>
-1.16680955886841

> <r_i_glide_energy>
-34.2728962898254

> <r_i_glide_einternal>
2.84436202049255

> <r_i_glide_emodel>
-45.214696493176

> <i_i_glide_confnum>
1

> <i_i_glide_posenum>
146

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
43618162

> <s_rge_R1_s_m_title>
43618162

> <s_rge_R1_s_m_entry_id>
17779

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.904

> <s_rge_R1_s_m_smiles>
[*]CC(CN)CO

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
746

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
904

> <r_rge_R1_r_sd_MW>
89.1362

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
46.25

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.6759

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCC(C)CN

> <i_rge_R1_i_sd_canvasUID>
845

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCC(C)CN

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
d501f3244e42007d63fe467743a29dd611930eb52f7bcbb12a2750e5

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-32.5501789099508

> <r_psp_MMGBSA_dG_Bind_Coulomb>
53.4580920530025

> <r_psp_MMGBSA_dG_Bind_Covalent>
7.6666211325437

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.376750992244752

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.6412682907871

> <r_psp_MMGBSA_dG_Bind_Packing>
-4.92121391459932e-006

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-34.8028256370862

> <r_psp_MMGBSA_dG_Bind_vdW>
-33.8540422540741

> <r_psp_Lig_Strain_Energy>
11.959713526557

> <r_psp_Lig_Strain_Coulomb>
2.63053115329293

> <r_psp_Lig_Strain_Covalent>
7.66682200065675

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.137110897034575

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.0654446945848974

> <r_psp_Lig_Strain_vdW>
1.73402657505699

> <r_psp_Ligand_Energy>
12.8295158094386

> <r_psp_Ligand_Coulomb>
2.26083256924335

> <r_psp_Ligand_Covalent>
24.1256820888127

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.46327693417149

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-23.1548503672722

> <r_psp_Ligand_vdW>
12.0611284528263

> <r_psp_Complex_Energy>
-34114.9717038343

> <r_psp_Complex_Coulomb>
-26403.1968893208

> <r_psp_Complex_Covalent>
4422.19882904277

> <r_psp_Complex_Hbond>
-550.474356075426

> <r_psp_Complex_Lipo>
-2177.62917756244

> <r_psp_Complex_Packing>
-55.8446473484228

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5264.50945636695

> <r_psp_Complex_vdW>
-4045.10811464274

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-44.5098924364574

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
50.8275608996664

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.376750992244524

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.5041573937474

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-4.92121396433731e-006

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-34.868270331669

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-35.5880688291354

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.35625745458128

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.03438618187192

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-7.79075144353514

> <r_i_glide_lipo>
-4.63427520605139

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.08852673541555

> <r_i_glide_erotb>
1.03347886010721

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2252

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
8

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   329.441

> <r_qp_dipole>
     5.730

> <r_qp_SASA>
   640.703

> <r_qp_FOSA>
   331.968

> <r_qp_FISA>
   144.860

> <r_qp_PISA>
   163.875

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1123.980

> <r_qp_donorHB>
     5.000

> <r_qp_accptHB>
     5.200

> <r_qp_dip^2/V>
   0.0292130

> <r_qp_ACxDN^.5/SA>
   0.0181481

> <r_qp_glob>
   0.8159825

> <r_qp_QPpolrz>
    35.256

> <r_qp_QPlogPC16>
    11.956

> <r_qp_QPlogPoct>
    21.771

> <r_qp_QPlogPw>
    14.041

> <r_qp_QPlogPo/w>
     2.063

> <r_qp_QPlogS>
    -2.920

> <r_qp_CIQPlogS>
    -2.955

> <r_qp_QPlogHERG>
    -6.017

> <r_qp_QPPCaco>
   104.494

> <r_qp_QPlogBB>
    -0.971

> <r_qp_QPPMDCK>
    47.641

> <r_qp_QPlogKp>
    -4.907

> <r_qp_IP(eV)>
     8.383

> <r_qp_EA(eV)>
     0.421

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.013

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    75.165

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    96.740

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00491229104082303

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,43618162
                    3D
 Structure written by MMmdl.
 51 53  0  0  1  0            999 V2000
    7.0875    0.3201   -0.5659 C   0  0  0  0  0  0
    5.8439    0.6402   -1.1214 C   0  0  0  0  0  0
    4.6065    0.2814   -0.5085 C   0  0  0  0  0  0
    4.6587   -0.4280    0.7086 C   0  0  0  0  0  0
    5.8956   -0.7491    1.2638 C   0  0  0  0  0  0
    7.0820   -0.3815    0.6381 C   0  0  0  0  0  0
    3.5515    0.7806   -1.3680 C   0  0  0  0  0  0
    4.1666    1.4113   -2.4560 C   0  0  0  0  0  0
    5.5310    1.3117   -2.2786 N   0  0  0  0  0  0
    3.5500    2.0727   -3.5946 C   0  0  0  0  0  0
    4.4119    2.5884   -4.4955 N   0  0  0  0  0  0
    2.3250    2.1444   -3.7074 O   0  0  0  0  0  0
    4.0616    3.3017   -5.7262 C   0  0  0  0  0  0
    4.5329    4.7773   -5.7158 C   0  0  0  0  0  0
    4.2606    5.5252   -7.0360 C   0  0  0  0  0  0
    4.8062    4.7666   -8.2563 C   0  0  0  0  0  0
    4.2591    3.3312   -8.3067 C   0  0  0  0  0  0
    4.5314    2.5579   -7.0012 C   0  0  0  0  0  0
    8.0161    0.5996   -1.0416 H   0  0  0  0  0  0
    3.7610   -0.7305    1.2236 H   0  0  0  0  0  0
    5.9348   -1.2929    2.1963 H   0  0  0  0  0  0
    8.0230   -0.6469    1.0973 H   0  0  0  0  0  0
    6.1843    1.6999   -2.9430 H   0  0  0  0  0  0
    5.4001    2.4840   -4.3207 H   0  0  0  0  0  0
    2.9735    3.3528   -5.8131 H   0  0  0  0  0  0
    4.0570    5.3148   -4.8941 H   0  0  0  0  0  0
    5.6077    4.8065   -5.5285 H   0  0  0  0  0  0
    3.1855    5.6710   -7.1529 H   0  0  0  0  0  0
    4.6983    6.5233   -6.9937 H   0  0  0  0  0  0
    4.5445    5.2974   -9.1725 H   0  0  0  0  0  0
    5.8965    4.7432   -8.2170 H   0  0  0  0  0  0
    3.1841    3.3611   -8.4907 H   0  0  0  0  0  0
    4.6958    2.7972   -9.1515 H   0  0  0  0  0  0
    5.6060    2.3796   -6.9340 H   0  0  0  0  0  0
    4.0543    1.5783   -7.0584 H   0  0  0  0  0  0
   -2.0655   -0.7208    0.9862 O   0  0  0  0  0  0
   -0.6552   -0.6789    1.0783 C   0  0  0  0  0  0
   -0.0145    0.1218   -0.0785 C   0  0  1  0  0  0
   -0.5174    1.5837   -0.1231 C   0  0  0  0  0  0
    1.5271    0.0405    0.0052 C   0  0  0  0  0  0
    2.2005    0.6457   -1.1337 N   0  0  0  0  0  0
   -0.3140   -0.3629   -1.0099 H   0  0  0  0  0  0
   -2.4062   -1.2244    1.7291 H   0  0  0  0  0  0
   -0.3991   -0.2184    2.0334 H   0  0  0  0  0  0
   -0.2542   -1.6922    1.1258 H   0  0  0  0  0  0
   -0.2460    2.1247    0.7839 H   0  0  0  0  0  0
   -1.6020    1.6314   -0.2244 H   0  0  0  0  0  0
   -0.0980    2.1277   -0.9701 H   0  0  0  0  0  0
    1.8684    0.5294    0.9185 H   0  0  0  0  0  0
    1.8277   -1.0069    0.0543 H   0  0  0  0  0  0
    1.5449    1.0209   -1.8052 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 42  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
 41 51  1  0  0  0
M  END
> <s_m_entry_id>
7378

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34108.2430168301

> <r_psp_Prime_Solv_GB>
-5185.17553270125

> <r_psp_Prime_Coulomb>
-26464.9877210526

> <r_psp_Prime_vdW>
-4052.80546415543

> <r_psp_Prime_Covalent>
4417.08373275329

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.46853583232

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.636961854218

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.369254119981

> <r_psp_Prime_Bond_SGB>
49978.4489661973

> <r_psp_Prime_Angle_Covalent>
2223.2624050259

> <r_psp_Prime_Angle_SGB>
-21650.028897961

> <r_psp_Prime_Torsion_Covalent>
1726.45207360741

> <r_psp_Prime_NB14_LJ>
4241.21337665113

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25573.9586026003

> <r_psp_Prime_NB14_SGB>
-15624.3026118026

> <r_psp_Prime_NBShort_LJ>
-7879.37497262124

> <r_psp_Prime_NBShort_Lipo>
-2175.46853583232

> <r_psp_Prime_NBShort_Elec>
-53058.1883196035

> <r_psp_Prime_NBShort_SGB>
18019.6189749854

> <r_psp_Prime_NBLong_LJ>
-414.643868185313

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.24199595066

> <r_psp_Prime_NBLong_SGB>
-1159.89091089185

> <r_psp_Prime_Self_SGB>
-34749.0210532285

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
302

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtOSF1bQ0gyXVtDQEhdKFtDSDNdKVtDSDJdW09IXSljKFtuSF0yKUMoPU8pW05IXVtDSF0zW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTM=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.480847

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,43618162-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2161

> <i_i_glide_rotatable_bonds>
8

> <r_i_docking_score>
-7.71571281586283

> <r_i_glide_ligand_efficiency>
-0.321488033994285

> <r_i_glide_ligand_efficiency_sa>
-0.927331956792091

> <r_i_glide_ligand_efficiency_ln>
-1.84672412782683

> <r_i_glide_gscore>
-7.71571281586283

> <r_i_glide_evdw>
-38.8877563476562

> <r_i_glide_ecoul>
-4.33436059951782

> <r_i_glide_energy>
-43.2221169471741

> <r_i_glide_einternal>
4.70408535003662

> <r_i_glide_emodel>
-59.6976178316384

> <i_i_glide_confnum>
47

> <i_i_glide_posenum>
237

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
43618162

> <s_rge_R1_s_m_title>
43618162

> <s_rge_R1_s_m_entry_id>
17780

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.904

> <s_rge_R1_s_m_smiles>
[*]NCC(C)CO

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
746

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
904

> <r_rge_R1_r_sd_MW>
89.1362

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
46.25

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.6759

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCC(C)CN

> <i_rge_R1_i_sd_canvasUID>
845

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCC(C)CN

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
021ddc789ec0b66335995482f8baa8828fa77a7d33175242eaa54e61

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-37.9041436080952

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.82136897904638

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.86712453031942

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.539356771036864

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.1459841910846

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
31.3083200092033

> <r_psp_MMGBSA_dG_Bind_vdW>
-43.5728782063579

> <r_psp_Lig_Strain_Energy>
8.69243653980257

> <r_psp_Lig_Strain_Coulomb>
1.73724480291551

> <r_psp_Lig_Strain_Covalent>
4.86732539843257

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.188771215638743

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.0667541640553395

> <r_psp_Lig_Strain_vdW>
2.34339171814854

> <r_psp_Ligand_Energy>
24.9121675118323

> <r_psp_Ligand_Coulomb>
0.749461869476136

> <r_psp_Ligand_Covalent>
21.8100824015637

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.79791930376059

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.93207234786749

> <r_psp_Ligand_vdW>
14.0826148924205

> <r_psp_Complex_Energy>
-34108.2430168301

> <r_psp_Complex_Coulomb>
-26464.9877210526

> <r_psp_Complex_Covalent>
4417.08373275329

> <r_psp_Complex_Hbond>
-550.636961854218

> <r_psp_Complex_Lipo>
-2175.46853583232

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5185.17553270125

> <r_psp_Complex_vdW>
-4052.80546415543

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-46.5965801478524

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-8.55861378200279

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.539356771036637

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.9572129754406

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
31.3750741732601

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-45.9162699245107

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.57933931700397

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.36900897550595

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.07220087323254

> <r_i_glide_lipo>
-4.20392035203602

> <r_i_glide_hbond>
-0.32

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.80950355824574

> <r_i_glide_erotb>
1.21225300172941

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2123

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   329.441

> <r_qp_dipole>
     4.066

> <r_qp_SASA>
   667.842

> <r_qp_FOSA>
   388.365

> <r_qp_FISA>
   106.452

> <r_qp_PISA>
   173.025

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1155.608

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0143074

> <r_qp_ACxDN^.5/SA>
   0.0108927

> <r_qp_glob>
   0.7974411

> <r_qp_QPpolrz>
    37.251

> <r_qp_QPlogPC16>
    11.613

> <r_qp_QPlogPoct>
    18.608

> <r_qp_QPlogPw>
    10.214

> <r_qp_QPlogPo/w>
     3.311

> <r_qp_QPlogS>
    -4.199

> <r_qp_CIQPlogS>
    -3.507

> <r_qp_QPlogHERG>
    -6.361

> <r_qp_QPPCaco>
   241.721

> <r_qp_QPlogBB>
    -0.576

> <r_qp_QPPMDCK>
   117.941

> <r_qp_QPlogKp>
    -4.262

> <r_qp_IP(eV)>
     7.349

> <r_qp_EA(eV)>
     0.189

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.470

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    88.990

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    81.640

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00113955108642173

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,43618162
                    3D
 Structure written by MMmdl.
 51 53  0  0  1  0            999 V2000
    7.0582    0.3083   -0.5561 C   0  0  0  0  0  0
    5.8212    0.6378   -1.1210 C   0  0  0  0  0  0
    4.5767    0.2934   -0.5143 C   0  0  0  0  0  0
    4.6148   -0.4093    0.7072 C   0  0  0  0  0  0
    5.8449   -0.7372    1.2733 C   0  0  0  0  0  0
    7.0385   -0.3848    0.6527 C   0  0  0  0  0  0
    3.5317    0.7972   -1.3831 C   0  0  0  0  0  0
    4.1592    1.4192   -2.4689 C   0  0  0  0  0  0
    5.5216    1.3074   -2.2830 N   0  0  0  0  0  0
    3.5551    2.0742   -3.6172 C   0  0  0  0  0  0
    4.4261    2.6075   -4.4989 N   0  0  0  0  0  0
    2.3314    2.1265   -3.7536 O   0  0  0  0  0  0
    4.0865    3.3171   -5.7345 C   0  0  0  0  0  0
    4.5640    4.7903   -5.7278 C   0  0  0  0  0  0
    4.2896    5.5349   -7.0494 C   0  0  0  0  0  0
    4.8309    4.7720   -8.2693 C   0  0  0  0  0  0
    4.2861    3.3352   -8.3134 C   0  0  0  0  0  0
    4.5593    2.5675   -7.0047 C   0  0  0  0  0  0
    7.9924    0.5753   -1.0280 H   0  0  0  0  0  0
    3.7114   -0.7008    1.2182 H   0  0  0  0  0  0
    5.8728   -1.2742    2.2101 H   0  0  0  0  0  0
    7.9741   -0.6554    1.1201 H   0  0  0  0  0  0
    6.1824    1.6868   -2.9452 H   0  0  0  0  0  0
    5.4125    2.5147   -4.3083 H   0  0  0  0  0  0
    2.9988    3.3728   -5.8260 H   0  0  0  0  0  0
    4.0912    5.3313   -4.9065 H   0  0  0  0  0  0
    5.6390    4.8165   -5.5417 H   0  0  0  0  0  0
    3.2145    5.6822   -7.1634 H   0  0  0  0  0  0
    4.7287    6.5325   -7.0108 H   0  0  0  0  0  0
    4.5640    5.2992   -9.1861 H   0  0  0  0  0  0
    5.9214    4.7504   -8.2345 H   0  0  0  0  0  0
    3.2109    3.3620   -8.4973 H   0  0  0  0  0  0
    4.7233    2.7983   -9.1562 H   0  0  0  0  0  0
    5.6340    2.3897   -6.9350 H   0  0  0  0  0  0
    4.0831    1.5872   -7.0576 H   0  0  0  0  0  0
   -1.9992   -0.7616   -1.3599 O   0  0  0  0  0  0
   -0.5874   -0.6902   -1.3532 C   0  0  0  0  0  0
   -0.0492    0.0960   -0.1336 C   0  0  2  0  0  0
   -0.5772    1.5464   -0.0719 C   0  0  0  0  0  0
    1.4933    0.0383   -0.0411 C   0  0  0  0  0  0
    2.1781    0.6737   -1.1575 N   0  0  0  0  0  0
   -0.4191   -0.4125    0.7584 H   0  0  0  0  0  0
   -2.2771   -1.2465   -2.1405 H   0  0  0  0  0  0
   -0.1611   -1.6935   -1.3922 H   0  0  0  0  0  0
   -0.2769   -0.2038   -2.2788 H   0  0  0  0  0  0
   -0.2813    2.1199   -0.9509 H   0  0  0  0  0  0
   -0.1962    2.0678    0.8068 H   0  0  0  0  0  0
   -1.6658    1.5727   -0.0144 H   0  0  0  0  0  0
    1.8129    0.5185    0.8845 H   0  0  0  0  0  0
    1.8063   -1.0051    0.0121 H   0  0  0  0  0  0
    1.5303    1.0658   -1.8268 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 42  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
 41 51  1  0  0  0
M  END
> <s_m_entry_id>
7385

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34114.8018564118

> <r_psp_Prime_Solv_GB>
-5195.26032827066

> <r_psp_Prime_Coulomb>
-26456.9524565244

> <r_psp_Prime_vdW>
-4058.90818433876

> <r_psp_Prime_Covalent>
4418.89048291037

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.52663457597

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.792201624884

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.896603821421

> <r_psp_Prime_Bond_SGB>
49974.0422261981

> <r_psp_Prime_Angle_Covalent>
2223.02150176347

> <r_psp_Prime_Angle_SGB>
-21650.9331927333

> <r_psp_Prime_Torsion_Covalent>
1728.97237732548

> <r_psp_Prime_NB14_LJ>
4239.60558911313

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25565.7575464431

> <r_psp_Prime_NB14_SGB>
-15621.2112030392

> <r_psp_Prime_NBShort_LJ>
-7883.15359075976

> <r_psp_Prime_NBShort_Lipo>
-2175.52663457597

> <r_psp_Prime_NBShort_Elec>
-53041.9323070193

> <r_psp_Prime_NBShort_SGB>
18014.1377714366

> <r_psp_Prime_NBLong_LJ>
-415.360182692127

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.22230405181

> <r_psp_Prime_NBLong_SGB>
-1166.39129672326

> <r_psp_Prime_Self_SGB>
-34744.9046334096

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
309

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtOSF1bQ0gyXVtDQEBIXShbQ0gzXSlbQ0gyXVtPSF0pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.265352

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,43618162-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2160

> <i_i_glide_rotatable_bonds>
8

> <r_i_docking_score>
-7.00893155181989

> <r_i_glide_ligand_efficiency>
-0.292038814659162

> <r_i_glide_ligand_efficiency_sa>
-0.842385709018141

> <r_i_glide_ligand_efficiency_ln>
-1.67755893926244

> <r_i_glide_gscore>
-7.00893155181989

> <r_i_glide_evdw>
-38.8039588928223

> <r_i_glide_ecoul>
-1.32300269603729

> <r_i_glide_energy>
-40.1269615888596

> <r_i_glide_einternal>
5.56931304931641

> <r_i_glide_emodel>
-51.9161275849752

> <i_i_glide_confnum>
48

> <i_i_glide_posenum>
220

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
43618162

> <s_rge_R1_s_m_title>
43618162

> <s_rge_R1_s_m_entry_id>
17780

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.904

> <s_rge_R1_s_m_smiles>
[*]NCC(C)CO

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
746

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
904

> <r_rge_R1_r_sd_MW>
89.1362

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
46.25

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.6759

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCC(C)CN

> <i_rge_R1_i_sd_canvasUID>
845

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCC(C)CN

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
da8f3dd9dd8a6f52f8e7732c1799c86dd7ddbf107607d3ef3accced8

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-42.998430534768

> <r_psp_MMGBSA_dG_Bind_Coulomb>
1.85878840422447

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.81462445726538

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.694596541703504

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.5383433006677

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
21.612149422328

> <r_psp_MMGBSA_dG_Bind_vdW>
-49.0510529761214

> <r_psp_Lig_Strain_Energy>
6.78035613017633

> <r_psp_Lig_Strain_Coulomb>
-1.23238399001949

> <r_psp_Lig_Strain_Covalent>
6.81482532537736

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0826495059543384

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.836919184982264

> <r_psp_Lig_Strain_vdW>
0.443645115790563

> <r_psp_Ligand_Energy>
23.447614856737

> <r_psp_Ligand_Coulomb>
0.104569014403314

> <r_psp_Ligand_Covalent>
21.6693326316958

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.46365893782101

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.3206973303933

> <r_psp_Ligand_vdW>
13.4580694788521

> <r_psp_Complex_Energy>
-34114.8018564118

> <r_psp_Complex_Coulomb>
-26456.9524565244

> <r_psp_Complex_Covalent>
4418.89048291037

> <r_psp_Complex_Hbond>
-550.792201624884

> <r_psp_Complex_Lipo>
-2175.52663457597

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5195.26032827066

> <r_psp_Complex_vdW>
-4058.90818433876

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.7787866648941

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
3.09117239420084

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.694596541703277

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.4556937947086

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
20.7752302373474

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.4946980919167

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.791601272282

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.687401908423

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.2914974963803

> <r_i_glide_lipo>
-4.13751785088358

> <r_i_glide_hbond>
-0.129500272915066

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.81551808070396

> <r_i_glide_erotb>
1.21225300172941

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2394

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   329.441

> <r_qp_dipole>
     4.918

> <r_qp_SASA>
   665.592

> <r_qp_FOSA>
   389.455

> <r_qp_FISA>
   102.047

> <r_qp_PISA>
   174.090

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1151.992

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0209992

> <r_qp_ACxDN^.5/SA>
   0.0109295

> <r_qp_glob>
   0.7984658

> <r_qp_QPpolrz>
    37.117

> <r_qp_QPlogPC16>
    11.553

> <r_qp_QPlogPoct>
    18.636

> <r_qp_QPlogPw>
    10.186

> <r_qp_QPlogPo/w>
     3.321

> <r_qp_QPlogS>
    -4.160

> <r_qp_CIQPlogS>
    -3.507

> <r_qp_QPlogHERG>
    -6.349

> <r_qp_QPPCaco>
   266.129

> <r_qp_QPlogBB>
    -0.527

> <r_qp_QPPMDCK>
   130.864

> <r_qp_QPlogKp>
    -4.177

> <r_qp_IP(eV)>
     7.361

> <r_qp_EA(eV)>
     0.199

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.461

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    89.795

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    81.055

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00151574209726655

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,43618786
                    3D
 Structure written by MMmdl.
 53 56  0  0  1  0            999 V2000
   -3.4042   -1.3160    0.2035 C   0  0  0  0  0  0
   -2.2560   -0.5178    0.1532 C   0  0  0  0  0  0
   -0.9417   -1.0652    0.2141 C   0  0  0  0  0  0
   -0.7988   -2.4597    0.3174 C   0  0  0  0  0  0
   -1.9413   -3.2564    0.3654 C   0  0  0  0  0  0
   -3.2135   -2.6937    0.3108 C   0  0  0  0  0  0
   -0.0264    0.0439    0.1483 C   0  0  0  0  0  0
   -0.7802    1.2109    0.0107 C   0  0  0  0  0  0
   -2.1087    0.8481    0.0455 N   0  0  0  0  0  0
   -0.3618    2.5925   -0.0562 C   0  0  0  0  0  0
    0.9560    2.7680   -0.2688 N   0  0  0  0  0  0
   -1.1686    3.5175    0.0613 O   0  0  0  0  0  0
    1.6558    4.0505   -0.3458 C   0  0  0  0  0  0
    1.7361    4.8303    0.9940 C   0  0  0  0  0  0
    2.5324    6.1466    0.8979 C   0  0  0  0  0  0
    3.9155    5.9460    0.2580 C   0  0  0  0  0  0
    3.7988    5.2760   -1.1206 C   0  0  0  0  0  0
    3.0264    3.9435   -1.0578 C   0  0  0  0  0  0
   -4.3975   -0.8939    0.1597 H   0  0  0  0  0  0
    0.1791   -2.9157    0.3567 H   0  0  0  0  0  0
   -1.8387   -4.3288    0.4457 H   0  0  0  0  0  0
   -4.0760   -3.3427    0.3506 H   0  0  0  0  0  0
   -2.8471    1.5349   -0.0120 H   0  0  0  0  0  0
    1.5417    1.9448   -0.2807 H   0  0  0  0  0  0
    1.0598    4.6827   -1.0091 H   0  0  0  0  0  0
    0.7357    5.0473    1.3705 H   0  0  0  0  0  0
    2.2228    4.1980    1.7385 H   0  0  0  0  0  0
    1.9642    6.8697    0.3103 H   0  0  0  0  0  0
    2.6432    6.5849    1.8906 H   0  0  0  0  0  0
    4.4240    6.9063    0.1633 H   0  0  0  0  0  0
    4.5378    5.3334    0.9125 H   0  0  0  0  0  0
    3.2932    5.9541   -1.8102 H   0  0  0  0  0  0
    4.7931    5.1079   -1.5365 H   0  0  0  0  0  0
    3.6469    3.2242   -0.5202 H   0  0  0  0  0  0
    2.8962    3.5554   -2.0694 H   0  0  0  0  0  0
    1.3417   -0.0246    0.1902 O   0  0  0  0  0  0
    1.8559   -0.5032    1.4277 C   0  0  0  0  0  0
    3.3710   -0.2066    1.4727 C   0  0  1  0  0  0
    4.1183   -0.9155    2.6225 C   0  0  0  0  0  0
    4.4520   -2.0429    1.6369 C   0  0  2  0  0  0
    5.8367   -2.6965    1.7378 C   0  0  0  0  0  0
    4.2110   -1.0524    0.4909 C   0  0  0  0  0  0
    1.3689   -0.0059    2.2700 H   0  0  0  0  0  0
    1.6600   -1.5711    1.5307 H   0  0  0  0  0  0
    3.5263    0.8719    1.4103 H   0  0  0  0  0  0
    4.9730   -0.3138    2.9390 H   0  0  0  0  0  0
    3.5160   -1.1527    3.5005 H   0  0  0  0  0  0
    3.7030   -2.8379    1.6546 H   0  0  0  0  0  0
    6.6289   -1.9470    1.7272 H   0  0  0  0  0  0
    6.0138   -3.3710    0.8997 H   0  0  0  0  0  0
    5.9364   -3.2644    2.6631 H   0  0  0  0  0  0
    3.6852   -1.4036   -0.3980 H   0  0  0  0  0  0
    5.0926   -0.4911    0.1746 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 43  1  0  0  0
 37 44  1  0  0  0
 38 42  1  0  0  0
 38 39  1  0  0  0
 38 45  1  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 48  1  0  0  0
 41 49  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
M  END
> <s_m_entry_id>
8002

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34104.8278041446

> <r_psp_Prime_Solv_GB>
-5187.24130269552

> <r_psp_Prime_Coulomb>
-26462.8672088006

> <r_psp_Prime_vdW>
-4053.5421918441

> <r_psp_Prime_Covalent>
4424.2660966099

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.08135752691

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.109305899755

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.581972129529

> <r_psp_Prime_Bond_SGB>
49963.0840738059

> <r_psp_Prime_Angle_Covalent>
2226.92614529096

> <r_psp_Prime_Angle_SGB>
-21647.5228402507

> <r_psp_Prime_Torsion_Covalent>
1730.75797918941

> <r_psp_Prime_NB14_LJ>
4241.918087384

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25565.370411325

> <r_psp_Prime_NB14_SGB>
-15621.5616420617

> <r_psp_Prime_NBShort_LJ>
-7880.23546580219

> <r_psp_Prime_NBShort_Lipo>
-2179.08135752691

> <r_psp_Prime_NBShort_Elec>
-53046.196642825

> <r_psp_Prime_NBShort_SGB>
18017.3370608072

> <r_psp_Prime_NBLong_LJ>
-415.224813425909

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.95902269939

> <r_psp_Prime_NBLong_SGB>
-1162.13592764937

> <r_psp_Prime_Self_SGB>
-34736.4420273469

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
926

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11bQ0BIXShbQ0gyXTEpW0NIMl1bQ0BASF0xW0NIMl1PYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
37.398781

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,43618786-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
14

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-7.60435784320177

> <r_i_glide_ligand_efficiency>
-0.304174313728071

> <r_i_glide_ligand_efficiency_sa>
-0.889411087895304

> <r_i_glide_ligand_efficiency_ln>
-1.80246069305425

> <r_i_glide_gscore>
-7.60435784320177

> <r_i_glide_evdw>
-39.2221527099609

> <r_i_glide_ecoul>
-0.785375654697418

> <r_i_glide_energy>
-40.0075283646584

> <r_i_glide_einternal>
4.73520135879517

> <r_i_glide_emodel>
-51.8786147297052

> <i_i_glide_confnum>
338

> <i_i_glide_posenum>
211

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
43618786

> <s_rge_R1_s_m_title>
43618786

> <s_rge_R1_s_m_entry_id>
15975

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.57

> <s_rge_R1_s_m_smiles>
[*]OC[C@H]1C[C@H](C)C1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
5

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
57

> <r_rge_R1_r_sd_MW>
100.1589

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.1702

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OC[C@H]1C[C@H](C)C1

> <i_rge_R1_i_sd_canvasUID>
5

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OC[C@H]1C[C@H](C)C1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
09eb697179707de671bd8d0136e0316206e3600f397ad2ff10a07b2a

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-40.265129527892

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.24349953003184

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.17793062351939

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0117008165741481

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.4730882366921

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
29.5467410169167

> <r_psp_MMGBSA_dG_Bind_vdW>
-43.2615125849347

> <r_psp_Lig_Strain_Energy>
8.10666249447257

> <r_psp_Lig_Strain_Coulomb>
-0.880799300569556

> <r_psp_Lig_Strain_Covalent>
5.17813149163154

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0218454344992574

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
1.27920384163136

> <r_psp_Lig_Strain_vdW>
2.55197189627847

> <r_psp_Ligand_Energy>
30.6883661171041

> <r_psp_Ligand_Coulomb>
1.2921046723854

> <r_psp_Ligand_Covalent>
28.6816401649717

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.0836369527335

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.2362633498483

> <r_psp_Ligand_vdW>
13.0345215823287

> <r_psp_Complex_Energy>
-34104.8278041446

> <r_psp_Complex_Coulomb>
-26462.8672088006

> <r_psp_Complex_Covalent>
4424.2660966099

> <r_psp_Complex_Hbond>
-550.109305899755

> <r_psp_Complex_Lipo>
-2179.08135752691

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.24130269552

> <r_psp_Complex_vdW>
-4053.5421918441

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.3717920223135

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.36270022950339

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0117008165739207

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.4512428021876

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.2675371752866

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-45.813484481218

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.61060518111568

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.41590777167352

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.54404234667179

> <r_i_glide_lipo>
-4.77412048953894

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.73159521579193

> <r_i_glide_erotb>
0.980271845831755

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2203

> <s_rge_R1_s_st_AtomNumChirality_1>
3_ANR_2_4_7_11

> <s_rge_R1_s_st_AtomNumChirality_2>
5_ANS_4_6_7_14

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   340.464

> <r_qp_dipole>
     3.572

> <r_qp_SASA>
   656.124

> <r_qp_FOSA>
   420.741

> <r_qp_FISA>
    61.717

> <r_qp_PISA>
   173.666

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1182.028

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0107959

> <r_qp_ACxDN^.5/SA>
   0.0070051

> <r_qp_glob>
   0.8240067

> <r_qp_QPpolrz>
    39.599

> <r_qp_QPlogPC16>
    11.311

> <r_qp_QPlogPoct>
    17.376

> <r_qp_QPlogPw>
     7.927

> <r_qp_QPlogPo/w>
     4.911

> <r_qp_QPlogS>
    -6.032

> <r_qp_CIQPlogS>
    -4.966

> <r_qp_QPlogHERG>
    -5.208

> <r_qp_QPPCaco>
  2574.179

> <r_qp_QPlogBB>
    -0.344

> <r_qp_QPPMDCK>
  1374.681

> <r_qp_QPlogKp>
    -1.565

> <r_qp_IP(eV)>
     8.385

> <r_qp_EA(eV)>
     0.505

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.902

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    56.556

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00860736994066105

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,43618786
                    3D
 Structure written by MMmdl.
 53 56  0  0  1  0            999 V2000
   -3.3188    1.6674    0.2095 C   0  0  0  0  0  0
   -2.2797    0.7366    0.0974 C   0  0  0  0  0  0
   -0.9102    1.1185    0.0432 C   0  0  0  0  0  0
   -0.5960    2.4873    0.1096 C   0  0  0  0  0  0
   -1.6270    3.4179    0.2256 C   0  0  0  0  0  0
   -2.9580    3.0132    0.2735 C   0  0  0  0  0  0
   -0.1217   -0.0814   -0.0804 C   0  0  0  0  0  0
   -1.0239   -1.1547   -0.0622 C   0  0  0  0  0  0
   -2.2999   -0.6347    0.0168 N   0  0  0  0  0  0
   -0.7576   -2.5746   -0.1873 C   0  0  0  0  0  0
   -1.7460   -3.3808    0.2519 N   0  0  0  0  0  0
    0.3059   -2.9958   -0.6430 O   0  0  0  0  0  0
   -1.7301   -4.8454    0.2258 C   0  0  0  0  0  0
   -2.7406   -5.4807    1.2114 C   0  0  0  0  0  0
   -2.7557   -7.0221    1.1771 C   0  0  0  0  0  0
   -2.9172   -7.5716   -0.2496 C   0  0  0  0  0  0
   -1.8319   -7.0159   -1.1855 C   0  0  0  0  0  0
   -1.7975   -5.4749   -1.1919 C   0  0  0  0  0  0
   -4.3557    1.3674    0.2474 H   0  0  0  0  0  0
    0.4308    2.8202    0.0713 H   0  0  0  0  0  0
   -1.3899    4.4705    0.2780 H   0  0  0  0  0  0
   -3.7315    3.7621    0.3620 H   0  0  0  0  0  0
   -3.1175   -1.2270    0.0192 H   0  0  0  0  0  0
   -2.6086   -2.9559    0.5580 H   0  0  0  0  0  0
   -0.7548   -5.1435    0.6200 H   0  0  0  0  0  0
   -2.5358   -5.1464    2.2297 H   0  0  0  0  0  0
   -3.7439   -5.1330    0.9598 H   0  0  0  0  0  0
   -1.8274   -7.4015    1.6067 H   0  0  0  0  0  0
   -3.5582   -7.3986    1.8127 H   0  0  0  0  0  0
   -2.8730   -8.6613   -0.2356 H   0  0  0  0  0  0
   -3.9041   -7.3104   -0.6349 H   0  0  0  0  0  0
   -0.8577   -7.3969   -0.8746 H   0  0  0  0  0  0
   -1.9906   -7.3863   -2.1989 H   0  0  0  0  0  0
   -2.7019   -5.1214   -1.6898 H   0  0  0  0  0  0
   -0.9538   -5.1431   -1.7984 H   0  0  0  0  0  0
    3.6483   -2.7913    4.2110 O   0  0  0  0  0  0
    4.1911   -2.1292    3.0879 C   0  0  0  0  0  0
    3.2861   -0.9621    2.6577 C   0  0  2  0  0  0
    1.8716   -1.2866    2.1456 C   0  0  0  0  0  0
    2.0561   -0.0675    1.2233 C   0  0  2  0  0  0
    1.3971   -0.0988   -0.1682 C   0  0  0  0  0  0
    3.5764   -0.2901    1.3039 C   0  0  0  0  0  0
    4.2151   -3.5344    4.4304 H   0  0  0  0  0  0
    5.2004   -1.7804    3.3076 H   0  0  0  0  0  0
    4.2806   -2.8574    2.2808 H   0  0  0  0  0  0
    3.2731   -0.2388    3.4779 H   0  0  0  0  0  0
    1.8370   -2.2278    1.5925 H   0  0  0  0  0  0
    1.0633   -1.2249    2.8750 H   0  0  0  0  0  0
    1.7535    0.8649    1.7086 H   0  0  0  0  0  0
    1.7557   -0.9688   -0.7162 H   0  0  0  0  0  0
    1.7513    0.7531   -0.7497 H   0  0  0  0  0  0
    4.1975    0.6057    1.3291 H   0  0  0  0  0  0
    3.9332   -1.0003    0.5540 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 42  1  0  0  0
 38 39  1  0  0  0
 38 46  1  0  0  0
 39 40  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 49  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
M  END
> <s_m_entry_id>
7725

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34118.8293156629

> <r_psp_Prime_Solv_GB>
-5191.68107791351

> <r_psp_Prime_Coulomb>
-26467.235921233

> <r_psp_Prime_vdW>
-4056.4886684208

> <r_psp_Prime_Covalent>
4422.53738052701

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.59621928425

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.112275350766

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.872762907338

> <r_psp_Prime_Bond_SGB>
49978.4938750571

> <r_psp_Prime_Angle_Covalent>
2226.31917953109

> <r_psp_Prime_Angle_SGB>
-21652.1477828968

> <r_psp_Prime_Torsion_Covalent>
1729.34543808858

> <r_psp_Prime_NB14_LJ>
4239.5863373378

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25580.9175495554

> <r_psp_Prime_NB14_SGB>
-15627.9800511334

> <r_psp_Prime_NBShort_LJ>
-7881.07688003604

> <r_psp_Prime_NBShort_Lipo>
-2179.59621928425

> <r_psp_Prime_NBShort_Elec>
-53068.0276033594

> <r_psp_Prime_NBShort_SGB>
18024.3385522454

> <r_psp_Prime_NBLong_LJ>
-414.998125722556

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.87413257088

> <r_psp_Prime_NBLong_SGB>
-1165.84968391199

> <r_psp_Prime_Self_SGB>
-34748.5359872738

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
649

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W09IXVtDSDJdW0NAQEhdMVtDSDJdW0NAQEhdKFtDSDJdMSlbQ0gyXWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
33.916653

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,43618786-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
16

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.77681121129047

> <r_i_glide_ligand_efficiency>
-0.311072448451619

> <r_i_glide_ligand_efficiency_sa>
-0.909581356165898

> <r_i_glide_ligand_efficiency_ln>
-1.84333730930168

> <r_i_glide_gscore>
-7.77681121129047

> <r_i_glide_evdw>
-36.4256973266602

> <r_i_glide_ecoul>
-0.932507634162903

> <r_i_glide_energy>
-37.3582049608231

> <r_i_glide_einternal>
4.29976081848145

> <r_i_glide_emodel>
-51.4699131435982

> <i_i_glide_confnum>
213

> <i_i_glide_posenum>
310

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
43618786

> <s_rge_R1_s_m_title>
43618786

> <s_rge_R1_s_m_entry_id>
15976

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.57

> <s_rge_R1_s_m_smiles>
[*]C[C@H]1C[C@@H](C1)CO

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
5

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
57

> <r_rge_R1_r_sd_MW>
100.1589

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.1702

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OC[C@H]1C[C@H](C)C1

> <i_rge_R1_i_sd_canvasUID>
5

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OC[C@H]1C[C@H](C)C1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
a32fddd387db925751454f4252f7d68306df268ec18f7455d60bf98c

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-42.9432322641806

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.50746629240894

> <r_psp_MMGBSA_dG_Bind_Covalent>
7.64087811090758

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0146702675854158

> <r_psp_MMGBSA_dG_Bind_Lipo>
-27.0140028644187

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
24.4303336186404

> <r_psp_MMGBSA_dG_Bind_vdW>
-44.4783045692348

> <r_psp_Lig_Strain_Energy>
10.9691285282433

> <r_psp_Lig_Strain_Coulomb>
0.642404981203661

> <r_psp_Lig_Strain_Covalent>
7.64107897901886

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.344464411421659

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.881661284814868

> <r_psp_Lig_Strain_vdW>
2.14844769462754

> <r_psp_Ligand_Energy>
19.3649573350696

> <r_psp_Ligand_Coulomb>
-4.81264099763467

> <r_psp_Ligand_Covalent>
24.4899765946904

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.05758408234914

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.55963116955922

> <r_psp_Ligand_vdW>
11.3048369899223

> <r_psp_Complex_Energy>
-34118.8293156629

> <r_psp_Complex_Coulomb>
-26467.235921233

> <r_psp_Complex_Covalent>
4422.53738052701

> <r_psp_Complex_Hbond>
-550.112275350766

> <r_psp_Complex_Lipo>
-2179.59621928425

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5191.68107791351

> <r_psp_Complex_vdW>
-4056.4886684208

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-53.9123607923757

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.14987127365384

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0146702675851884

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.6695384529917

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
23.5486723338272

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.6267522638668

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.71772929056722

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.57659393585083

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.1788329514349

> <r_i_glide_lipo>
-4.90137077212147

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.89455127354331

> <r_i_glide_erotb>
0.980271845831755

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2079

> <s_rge_R1_s_st_AtomNumChirality_1>
3_ANR_2_4_7_11

> <s_rge_R1_s_st_AtomNumChirality_2>
5_ANS_4_6_7_14

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   340.464

> <r_qp_dipole>
     4.378

> <r_qp_SASA>
   670.588

> <r_qp_FOSA>
   405.884

> <r_qp_FISA>
    94.141

> <r_qp_PISA>
   170.563

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1180.925

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0162317

> <r_qp_ACxDN^.5/SA>
   0.0108481

> <r_qp_glob>
   0.8057327

> <r_qp_QPpolrz>
    38.883

> <r_qp_QPlogPC16>
    11.745

> <r_qp_QPlogPoct>
    19.215

> <r_qp_QPlogPw>
    10.341

> <r_qp_QPlogPo/w>
     4.084

> <r_qp_QPlogS>
    -5.628

> <r_qp_CIQPlogS>
    -4.512

> <r_qp_QPlogHERG>
    -5.489

> <r_qp_QPPCaco>
  1268.131

> <r_qp_QPlogBB>
    -0.765

> <r_qp_QPPMDCK>
   639.526

> <r_qp_QPlogKp>
    -2.078

> <r_qp_IP(eV)>
     8.345

> <r_qp_EA(eV)>
     0.371

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.584

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    68.890

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00669835830574917

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,43618786
                    3D
 Structure written by MMmdl.
 53 56  0  0  1  0            999 V2000
   -3.4374    1.6393    0.6332 C   0  0  0  0  0  0
   -2.3394    0.7993    0.4166 C   0  0  0  0  0  0
   -1.0404    1.2958    0.1154 C   0  0  0  0  0  0
   -0.8625    2.6880    0.0299 C   0  0  0  0  0  0
   -1.9532    3.5290    0.2430 C   0  0  0  0  0  0
   -3.2114    3.0125    0.5386 C   0  0  0  0  0  0
   -0.1592    0.1643   -0.0346 C   0  0  0  0  0  0
   -0.9467   -0.9811    0.1503 C   0  0  0  0  0  0
   -2.2321   -0.5697    0.4389 N   0  0  0  0  0  0
   -0.5464   -2.3755    0.1535 C   0  0  0  0  0  0
   -1.5567   -3.2575    0.0092 N   0  0  0  0  0  0
    0.6305   -2.7111    0.2898 O   0  0  0  0  0  0
   -1.4230   -4.7155   -0.0299 C   0  0  0  0  0  0
   -2.7542   -5.4494    0.2632 C   0  0  0  0  0  0
   -2.6422   -6.9855    0.2030 C   0  0  0  0  0  0
   -1.9931   -7.4710   -1.1028 C   0  0  0  0  0  0
   -0.6200   -6.8149   -1.3183 C   0  0  0  0  0  0
   -0.6951   -5.2756   -1.2819 C   0  0  0  0  0  0
   -4.4188    1.2517    0.8638 H   0  0  0  0  0  0
    0.1064    3.1077   -0.1973 H   0  0  0  0  0  0
   -1.8204    4.5991    0.1788 H   0  0  0  0  0  0
   -4.0343    3.6939    0.6992 H   0  0  0  0  0  0
   -2.9703   -1.2294    0.6366 H   0  0  0  0  0  0
   -2.4746   -2.8962   -0.2033 H   0  0  0  0  0  0
   -0.7829   -4.9818    0.8155 H   0  0  0  0  0  0
   -3.1405   -5.1547    1.2401 H   0  0  0  0  0  0
   -3.4955   -5.1414   -0.4762 H   0  0  0  0  0  0
   -2.0538   -7.3383    1.0516 H   0  0  0  0  0  0
   -3.6306   -7.4332    0.3138 H   0  0  0  0  0  0
   -1.8876   -8.5564   -1.0849 H   0  0  0  0  0  0
   -2.6465   -7.2407   -1.9457 H   0  0  0  0  0  0
    0.0698   -7.1603   -0.5466 H   0  0  0  0  0  0
   -0.1973   -7.1425   -2.2688 H   0  0  0  0  0  0
   -1.2277   -4.9446   -2.1749 H   0  0  0  0  0  0
    0.3156   -4.8715   -1.3504 H   0  0  0  0  0  0
    5.0217   -0.1837    3.3378 O   0  0  0  0  0  0
    4.6752   -1.1871    2.4038 C   0  0  0  0  0  0
    3.5419   -0.7389    1.4592 C   0  0  2  0  0  0
    3.6811    0.5847    0.6926 C   0  0  0  0  0  0
    2.1571    0.7759    0.8612 C   0  0  1  0  0  0
    1.3268    0.2703   -0.3463 C   0  0  0  0  0  0
    2.2365   -0.1994    2.0588 C   0  0  0  0  0  0
    5.7247   -0.5185    3.8991 H   0  0  0  0  0  0
    5.5681   -1.4380    1.8308 H   0  0  0  0  0  0
    4.3759   -2.0765    2.9590 H   0  0  0  0  0  0
    3.3510   -1.5742    0.7817 H   0  0  0  0  0  0
    4.2196    1.3722    1.2236 H   0  0  0  0  0  0
    4.0476    0.5536   -0.3340 H   0  0  0  0  0  0
    1.8457    1.7908    1.1133 H   0  0  0  0  0  0
    1.7219   -0.6784   -0.7067 H   0  0  0  0  0  0
    1.4758    0.9554   -1.1815 H   0  0  0  0  0  0
    1.3982   -0.8847    2.1827 H   0  0  0  0  0  0
    2.3522    0.3601    2.9891 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 42  1  0  0  0
 38 39  1  0  0  0
 38 46  1  0  0  0
 39 40  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 49  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
M  END
> <s_m_entry_id>
7746

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34119.633696665

> <r_psp_Prime_Solv_GB>
-5186.30098645308

> <r_psp_Prime_Coulomb>
-26469.2440932414

> <r_psp_Prime_vdW>
-4060.18476087028

> <r_psp_Prime_Covalent>
4422.49040067906

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.50657699696

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.635145794816

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.900044884664

> <r_psp_Prime_Bond_SGB>
49967.2654673982

> <r_psp_Prime_Angle_Covalent>
2228.29483495738

> <r_psp_Prime_Angle_SGB>
-21649.7764650946

> <r_psp_Prime_Torsion_Covalent>
1727.29552083702

> <r_psp_Prime_NB14_LJ>
4240.94829629641

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25580.6038728785

> <r_psp_Prime_NB14_SGB>
-15620.6480385456

> <r_psp_Prime_NBShort_LJ>
-7886.37249223482

> <r_psp_Prime_NBShort_Lipo>
-2179.50657699696

> <r_psp_Prime_NBShort_Elec>
-53066.7382734972

> <r_psp_Prime_NBShort_SGB>
18018.3192696153

> <r_psp_Prime_NBLong_LJ>
-414.760564931872

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.89030737733

> <r_psp_Prime_NBLong_SGB>
-1161.92935326804

> <r_psp_Prime_Self_SGB>
-34739.5318665584

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
670

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W09IXVtDSDJdW0NAQEhdMVtDSDJdW0NASF0oW0NIMl0xKVtDSDJdYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
33.974317

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,43618786-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
17

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-8.97660245678614

> <r_i_glide_ligand_efficiency>
-0.359064098271446

> <r_i_glide_ligand_efficiency_sa>
-1.0499097913746

> <r_i_glide_ligand_efficiency_ln>
-2.12772378932641

> <r_i_glide_gscore>
-8.97660245678614

> <r_i_glide_evdw>
-40.0507164001465

> <r_i_glide_ecoul>
-3.79219198226929

> <r_i_glide_energy>
-43.8429083824158

> <r_i_glide_einternal>
4.19730663299561

> <r_i_glide_emodel>
-62.1145027048096

> <i_i_glide_confnum>
72

> <i_i_glide_posenum>
231

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
43618786

> <s_rge_R1_s_m_title>
43618786

> <s_rge_R1_s_m_entry_id>
15976

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.57

> <s_rge_R1_s_m_smiles>
[*]C[C@H]1C[C@@H](C1)CO

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
5

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
57

> <r_rge_R1_r_sd_MW>
100.1589

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.1702

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OC[C@H]1C[C@H](C)C1

> <i_rge_R1_i_sd_canvasUID>
5

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OC[C@H]1C[C@H](C)C1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
16b80f19bb3bc20e1583749ae093539be1b0b21793191ba5889660c4

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-45.3884748865676

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.18588657221335

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.60598163254144

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.537540711635302

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.8037138923905

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
30.3505541046525

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.8178694474254

> <r_psp_Lig_Strain_Energy>
11.1274500288492

> <r_psp_Lig_Strain_Coulomb>
1.56724398603278

> <r_psp_Lig_Strain_Covalent>
5.60618250065308

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.200679369648463

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.691304177841118

> <r_psp_Lig_Strain_vdW>
4.44464835035605

> <r_psp_Ligand_Energy>
21.0058189553464

> <r_psp_Ligand_Coulomb>
-4.14239272616968

> <r_psp_Ligand_Covalent>
26.4778932251129

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.17823076709186

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.0997601951384

> <r_psp_Ligand_vdW>
10.9483094186334

> <r_psp_Complex_Energy>
-34119.633696665

> <r_psp_Complex_Coulomb>
-26469.2440932414

> <r_psp_Complex_Covalent>
4422.49040067906

> <r_psp_Complex_Hbond>
-550.635145794816

> <r_psp_Complex_Lipo>
-2179.50657699696

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5186.30098645308

> <r_psp_Complex_vdW>
-4060.18476087028

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-56.5159249153658

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-7.75313055828883

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.537540711635074

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-27.0043932620342

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
31.041858282495

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-52.2625177977861

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.8155389954627

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.72330849319405

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.7584287309488

> <r_i_glide_lipo>
-5.15104171564504

> <r_i_glide_hbond>
-0.32

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.91446796962513

> <r_i_glide_erotb>
0.980271845831755

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
333

> <s_rge_R1_s_st_AtomNumChirality_1>
3_ANR_2_4_7_11

> <s_rge_R1_s_st_AtomNumChirality_2>
5_ANS_4_6_7_14

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   340.464

> <r_qp_dipole>
     5.788

> <r_qp_SASA>
   664.884

> <r_qp_FOSA>
   416.130

> <r_qp_FISA>
    78.607

> <r_qp_PISA>
   170.148

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1175.234

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0285030

> <r_qp_ACxDN^.5/SA>
   0.0109412

> <r_qp_glob>
   0.8100314

> <r_qp_QPpolrz>
    38.651

> <r_qp_QPlogPC16>
    11.574

> <r_qp_QPlogPoct>
    19.241

> <r_qp_QPlogPw>
    10.219

> <r_qp_QPlogPo/w>
     4.158

> <r_qp_QPlogS>
    -5.530

> <r_qp_CIQPlogS>
    -4.512

> <r_qp_QPlogHERG>
    -5.417

> <r_qp_QPPCaco>
  1780.218

> <r_qp_QPlogBB>
    -0.597

> <r_qp_QPPMDCK>
   922.745

> <r_qp_QPlogKp>
    -1.793

> <r_qp_IP(eV)>
     8.339

> <r_qp_EA(eV)>
     0.371

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.571

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    68.171

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.01620225613206

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,44150303
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.2507    1.7031    0.1765 C   0  0  0  0  0  0
   -2.1994    0.7825    0.1039 C   0  0  0  0  0  0
   -0.8322    1.1790    0.0751 C   0  0  0  0  0  0
   -0.5357    2.5529    0.1304 C   0  0  0  0  0  0
   -1.5797    3.4731    0.2043 C   0  0  0  0  0  0
   -2.9067    3.0537    0.2253 C   0  0  0  0  0  0
   -0.0374   -0.0202   -0.0073 C   0  0  0  0  0  0
   -0.9261   -1.1037   -0.0071 C   0  0  0  0  0  0
   -2.2066   -0.5910    0.0417 N   0  0  0  0  0  0
   -0.6509   -2.5197   -0.1504 C   0  0  0  0  0  0
   -1.6282   -3.3339    0.2981 N   0  0  0  0  0  0
    0.4062   -2.9261   -0.6349 O   0  0  0  0  0  0
   -1.6130   -4.7973    0.2566 C   0  0  0  0  0  0
   -2.6080   -5.4386    1.2544 C   0  0  0  0  0  0
   -2.6319   -6.9790    1.2053 C   0  0  0  0  0  0
   -2.8203   -7.5127   -0.2238 C   0  0  0  0  0  0
   -1.7463   -6.9544   -1.1709 C   0  0  0  0  0  0
   -1.7052   -5.4136   -1.1654 C   0  0  0  0  0  0
   -4.2848    1.3918    0.1946 H   0  0  0  0  0  0
    0.4873    2.8984    0.1170 H   0  0  0  0  0  0
   -1.3559    4.5291    0.2457 H   0  0  0  0  0  0
   -3.6907    3.7948    0.2816 H   0  0  0  0  0  0
   -3.0197   -1.1889    0.0233 H   0  0  0  0  0  0
   -2.4840   -2.9136    0.6288 H   0  0  0  0  0  0
   -0.6312   -5.1000    0.6304 H   0  0  0  0  0  0
   -2.3824   -5.1150    2.2718 H   0  0  0  0  0  0
   -3.6145   -5.0841    1.0253 H   0  0  0  0  0  0
   -1.6987   -7.3679    1.6160 H   0  0  0  0  0  0
   -3.4263   -7.3574    1.8498 H   0  0  0  0  0  0
   -2.7842   -8.6027   -0.2216 H   0  0  0  0  0  0
   -3.8111   -7.2398   -0.5905 H   0  0  0  0  0  0
   -0.7694   -7.3415   -0.8769 H   0  0  0  0  0  0
   -1.9215   -7.3164   -2.1849 H   0  0  0  0  0  0
   -2.6158   -5.0526   -1.6461 H   0  0  0  0  0  0
   -0.8696   -5.0798   -1.7819 H   0  0  0  0  0  0
    3.1537    2.4970   -2.1034 C   0  0  0  0  0  0
    2.0596    1.6967   -1.6718 O   0  0  0  0  0  0
    2.3602    0.6936   -0.7820 C   0  0  0  0  0  0
    3.6174    0.2014   -0.3915 C   0  0  0  0  0  0
    3.3845   -0.8036    0.5285 C   0  0  0  0  0  0
    2.0519   -0.9510    0.7260 O   0  0  0  0  0  0
    1.4198   -0.0496   -0.0729 C   0  0  0  0  0  0
    2.7828    3.2996   -2.7408 H   0  0  0  0  0  0
    3.8689    1.9147   -2.6865 H   0  0  0  0  0  0
    3.6740    2.9584   -1.2622 H   0  0  0  0  0  0
    4.5836    0.5365   -0.7379 H   0  0  0  0  0  0
    4.0287   -1.4599    1.0947 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 38 42  2  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 39 46  1  0  0  0
 40 41  1  0  0  0
 40 47  1  0  0  0
 41 42  1  0  0  0
M  END
> <s_m_entry_id>
7852

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34121.2767968564

> <r_psp_Prime_Solv_GB>
-5187.61920463301

> <r_psp_Prime_Coulomb>
-26468.5003800053

> <r_psp_Prime_vdW>
-4062.34412032882

> <r_psp_Prime_Covalent>
4419.43746033731

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.86540013271

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.132618106344

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.508507248846

> <r_psp_Prime_Bond_SGB>
49970.9550290072

> <r_psp_Prime_Angle_Covalent>
2224.08996463764

> <r_psp_Prime_Angle_SGB>
-21652.2571656663

> <r_psp_Prime_Torsion_Covalent>
1727.83898845083

> <r_psp_Prime_NB14_LJ>
4237.549931485

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25590.7637722823

> <r_psp_Prime_NB14_SGB>
-15630.8223728303

> <r_psp_Prime_NBShort_LJ>
-7885.27077751808

> <r_psp_Prime_NBShort_Lipo>
-2175.86540013271

> <r_psp_Prime_NBShort_Elec>
-53077.7768736384

> <r_psp_Prime_NBShort_SGB>
18029.336920433

> <r_psp_Prime_NBLong_LJ>
-414.623274295743

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.51272135085

> <r_psp_Prime_NBLong_SGB>
-1164.04111463691

> <r_psp_Prime_Self_SGB>
-34740.7905009398

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
776

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11PYzFbY0hdW2NIXW9jMS1jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
36.05484

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,44150303-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
21

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.96096831776388

> <r_i_glide_ligand_efficiency>
-0.358438732710555

> <r_i_glide_ligand_efficiency_sa>
-1.04808121138366

> <r_i_glide_ligand_efficiency_ln>
-2.12401802986079

> <r_i_glide_gscore>
-8.96096831776388

> <r_i_glide_evdw>
-40.4191665649414

> <r_i_glide_ecoul>
-1.39188969135284

> <r_i_glide_energy>
-41.8110562562943

> <r_i_glide_einternal>
1.65087330341339

> <r_i_glide_emodel>
-62.6919494472483

> <i_i_glide_confnum>
47

> <i_i_glide_posenum>
377

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
44150303

> <s_rge_R1_s_m_title>
44150303

> <s_rge_R1_s_m_entry_id>
15980

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.58

> <s_rge_R1_s_m_smiles>
[*]c1c(cco1)OC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
6

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
58

> <r_rge_R1_r_sd_MW>
98.0999

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
22.37

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.5528

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
COc1ccoc1

> <i_rge_R1_i_sd_canvasUID>
6

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
COc1ccoc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
33fcd85aade8974c5b2b22bc7073525e955e8f91e514e90c565ec12b

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-44.7691318483412

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.60633139545098

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.02570938967256

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0350130231628327

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.5531383832781

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
31.0222607469968

> <r_psp_MMGBSA_dG_Bind_vdW>
-50.6226191830378

> <r_psp_Lig_Strain_Energy>
3.93336276093477

> <r_psp_Lig_Strain_Coulomb>
0.973256943884081

> <r_psp_Lig_Strain_Covalent>
3.02591025778626

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0850462446047451

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.164319299025237

> <r_psp_Lig_Strain_vdW>
0.183561102894437

> <r_psp_Ligand_Energy>
18.7433757257162

> <r_psp_Ligand_Coulomb>
-4.97823466684535

> <r_psp_Ligand_Covalent>
26.0052251262275

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.7876294119541

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.0896850174175

> <r_psp_Ligand_vdW>
11.5936996957056

> <r_psp_Complex_Energy>
-34121.2767968564

> <r_psp_Complex_Coulomb>
-26468.5003800053

> <r_psp_Complex_Covalent>
4419.43746033731

> <r_psp_Complex_Hbond>
-550.132618106344

> <r_psp_Complex_Lipo>
-2175.86540013271

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.61920463301

> <r_psp_Complex_vdW>
-4062.34412032882

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.7024946092279

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.57958833937664

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0350130231626054

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.4680921386685

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
31.1865800460237

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.8061802859365

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.79076527393365

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.68614791090047

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.6116258706761

> <r_i_glide_lipo>
-5.30888514518436

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.08292004976509

> <r_i_glide_erotb>
0.66057865913557

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
351

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   338.405

> <r_qp_dipole>
     4.588

> <r_qp_SASA>
   632.860

> <r_qp_FOSA>
   324.425

> <r_qp_FISA>
    48.159

> <r_qp_PISA>
   260.277

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1106.572

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.750

> <r_qp_dip^2/V>
   0.0190193

> <r_qp_ACxDN^.5/SA>
   0.0083799

> <r_qp_glob>
   0.8175422

> <r_qp_QPpolrz>
    38.690

> <r_qp_QPlogPC16>
    11.105

> <r_qp_QPlogPoct>
    17.534

> <r_qp_QPlogPw>
     9.301

> <r_qp_QPlogPo/w>
     4.432

> <r_qp_QPlogS>
    -5.790

> <r_qp_CIQPlogS>
    -5.303

> <r_qp_QPlogHERG>
    -5.726

> <r_qp_QPPCaco>
  3461.077

> <r_qp_QPlogBB>
    -0.098

> <r_qp_QPPMDCK>
  1893.100

> <r_qp_QPlogKp>
    -1.202

> <r_qp_IP(eV)>
     7.960

> <r_qp_EA(eV)>
     0.452

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.694

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    62.373

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0342626444932822

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,44151409
                    3D
 Structure written by MMmdl.
 54 56  0  0  1  0            999 V2000
   -1.0773    4.7500   -1.7137 C   0  0  0  0  0  0
   -1.0577    3.6274   -0.8787 C   0  0  0  0  0  0
   -0.3735    2.4280   -1.2210 C   0  0  0  0  0  0
    0.3051    2.3755   -2.4514 C   0  0  0  0  0  0
    0.2875    3.4903   -3.2876 C   0  0  0  0  0  0
   -0.3894    4.6506   -2.9231 C   0  0  0  0  0  0
   -0.5532    1.4922   -0.1394 C   0  0  0  0  0  0
   -1.3547    2.1355    0.8146 C   0  0  0  0  0  0
   -1.6226    3.4088    0.3540 N   0  0  0  0  0  0
   -1.7848    1.6613    2.1162 C   0  0  0  0  0  0
   -2.8122    2.3449    2.6615 N   0  0  0  0  0  0
   -1.2487    0.6964    2.6622 O   0  0  0  0  0  0
   -3.4221    2.0789    3.9663 C   0  0  0  0  0  0
   -2.5133    2.3751    5.1899 C   0  0  0  0  0  0
   -3.2040    2.1349    6.5471 C   0  0  0  0  0  0
   -4.5638    2.8444    6.6445 C   0  0  0  0  0  0
   -5.4862    2.4398    5.4835 C   0  0  0  0  0  0
   -4.8370    2.6913    4.1083 C   0  0  0  0  0  0
   -1.5978    5.6567   -1.4426 H   0  0  0  0  0  0
    0.8371    1.4844   -2.7501 H   0  0  0  0  0  0
    0.8081    3.4540   -4.2334 H   0  0  0  0  0  0
   -0.3813    5.4963   -3.5953 H   0  0  0  0  0  0
   -2.1683    4.0662    0.8917 H   0  0  0  0  0  0
   -3.1519    3.1623    2.1770 H   0  0  0  0  0  0
   -3.5970    1.0004    4.0013 H   0  0  0  0  0  0
   -1.6039    1.7744    5.1463 H   0  0  0  0  0  0
   -2.2024    3.4201    5.1518 H   0  0  0  0  0  0
   -3.3456    1.0630    6.6943 H   0  0  0  0  0  0
   -2.5536    2.4674    7.3571 H   0  0  0  0  0  0
   -5.0392    2.6077    7.5971 H   0  0  0  0  0  0
   -4.4153    3.9254    6.6369 H   0  0  0  0  0  0
   -5.7386    1.3822    5.5749 H   0  0  0  0  0  0
   -6.4297    2.9829    5.5528 H   0  0  0  0  0  0
   -4.7694    3.7712    3.9655 H   0  0  0  0  0  0
   -5.4938    2.3092    3.3252 H   0  0  0  0  0  0
    0.0417    0.0892   -0.1164 C   0  0  0  0  0  0
    1.5700    0.0660    0.1401 C   0  0  2  0  0  0
    2.1230   -1.3608   -0.0551 C   0  0  0  0  0  0
    1.9487    0.6574    1.5234 C   0  0  0  0  0  0
    3.4608    0.8519    1.7515 C   0  0  0  0  0  0
    3.7760    1.5510    3.0809 C   0  0  0  0  0  0
   -0.4514   -0.5410    0.6231 H   0  0  0  0  0  0
   -0.1722   -0.4020   -1.0668 H   0  0  0  0  0  0
    2.0368    0.6909   -0.6232 H   0  0  0  0  0  0
    1.7418   -2.0431    0.7057 H   0  0  0  0  0  0
    3.2115   -1.3846   -0.0087 H   0  0  0  0  0  0
    1.8422   -1.7631   -1.0291 H   0  0  0  0  0  0
    1.4668    1.6283    1.6436 H   0  0  0  0  0  0
    1.5397    0.0259    2.3138 H   0  0  0  0  0  0
    3.9711   -0.1112    1.7351 H   0  0  0  0  0  0
    3.8825    1.4374    0.9333 H   0  0  0  0  0  0
    4.8516    1.6734    3.2106 H   0  0  0  0  0  0
    3.4035    0.9748    3.9286 H   0  0  0  0  0  0
    3.3233    2.5421    3.1244 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 44  1  0  0  0
 38 45  1  0  0  0
 38 46  1  0  0  0
 38 47  1  0  0  0
 39 40  1  0  0  0
 39 48  1  0  0  0
 39 49  1  0  0  0
 40 41  1  0  0  0
 40 50  1  0  0  0
 40 51  1  0  0  0
 41 52  1  0  0  0
 41 53  1  0  0  0
 41 54  1  0  0  0
M  END
> <s_m_entry_id>
8064

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34081.3247609794

> <r_psp_Prime_Solv_GB>
-5198.18017991204

> <r_psp_Prime_Coulomb>
-26468.1343165323

> <r_psp_Prime_vdW>
-4015.99012251358

> <r_psp_Prime_Covalent>
4433.94686554334

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2184.32207785836

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.12821525149

> <r_psp_Prime_Packing>
-58.1088228945589

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.043294337936

> <r_psp_Prime_Bond_SGB>
49958.7714199381

> <r_psp_Prime_Angle_Covalent>
2238.48153893547

> <r_psp_Prime_Angle_SGB>
-21647.1656606825

> <r_psp_Prime_Torsion_Covalent>
1727.42203226994

> <r_psp_Prime_NB14_LJ>
4244.16706883012

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25576.8278204018

> <r_psp_Prime_NB14_SGB>
-15624.9097348245

> <r_psp_Prime_NBShort_LJ>
-7844.76003339353

> <r_psp_Prime_NBShort_Lipo>
-2184.32207785836

> <r_psp_Prime_NBShort_Elec>
-53061.4703511485

> <r_psp_Prime_NBShort_SGB>
18016.3213238679

> <r_psp_Prime_NBLong_LJ>
-415.39715795017

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.50821421436

> <r_psp_Prime_NBLong_SGB>
-1170.16414251434

> <r_psp_Prime_Self_SGB>
-34731.0333856968

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
988

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NASF0oW0NIM10pW0NIMl1bQ0gyXVtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
32.944533

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,44151409-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2163

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-6.10541412797469

> <r_i_glide_ligand_efficiency>
-0.254392255332279

> <r_i_glide_ligand_efficiency_sa>
-0.733794241107677

> <r_i_glide_ligand_efficiency_ln>
-1.46130576002326

> <r_i_glide_gscore>
-6.10541412797469

> <r_i_glide_evdw>
-19.5781307220459

> <r_i_glide_ecoul>
1.32994318008423

> <r_i_glide_energy>
-18.2481875419617

> <r_i_glide_einternal>
2.37464499473572

> <r_i_glide_emodel>
-20.5847084410453

> <i_i_glide_confnum>
15

> <i_i_glide_posenum>
277

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
44151409

> <s_rge_R1_s_m_title>
44151409

> <s_rge_R1_s_m_entry_id>
17781

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.905

> <s_rge_R1_s_m_smiles>
[*]CC(C)CCC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
747

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
905

> <r_rge_R1_r_sd_MW>
86.1754

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
0

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
2.9044

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(C)CCC

> <i_rge_R1_i_sd_canvasUID>
846

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(C)CCC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
8abb32b405daf2d98b6bb309abb4cf6dd7c91af28a0e87c330a3008b

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-0.886041979843867

> <r_psp_MMGBSA_dG_Bind_Coulomb>
3.4915241947383

> <r_psp_MMGBSA_dG_Bind_Covalent>
19.4820945144729

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0306101683090674

> <r_psp_MMGBSA_dG_Bind_Lipo>
-30.4139564675347

> <r_psp_MMGBSA_dG_Bind_Packing>
-2.26418046734996

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
12.5852506254905

> <r_psp_MMGBSA_dG_Bind_vdW>
-3.73616421125416

> <r_psp_Lig_Strain_Energy>
31.5259963828753

> <r_psp_Lig_Strain_Coulomb>
0.385852719182253

> <r_psp_Lig_Strain_Covalent>
19.4822953825862

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.238891362821382

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.234447802920258

> <r_psp_Lig_Strain_vdW>
11.662291841008

> <r_psp_Ligand_Energy>
14.812321734259

> <r_psp_Ligand_Coulomb>
-12.7100267840692

> <r_psp_Ligand_Covalent>
24.0582452074569

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-3.38348905334955

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-4.21365017494065

> <r_psp_Ligand_vdW>
11.0612425391615

> <r_psp_Complex_Energy>
-34081.3247609794

> <r_psp_Complex_Coulomb>
-26468.1343165323

> <r_psp_Complex_Covalent>
4433.94686554334

> <r_psp_Complex_Hbond>
-550.12821525149

> <r_psp_Complex_Lipo>
-2184.32207785836

> <r_psp_Complex_Packing>
-58.1088228945589

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5198.18017991204

> <r_psp_Complex_vdW>
-4015.99012251358

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-32.4120383626723

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
3.10567147551774

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.03061016830884

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-30.1750651047082

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-2.26418046735001

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
12.3508028225715

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-15.3984560522667

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-0.0369184158268278

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-0.0553776237402417

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-0.212070503593794

> <r_i_glide_lipo>
-4.48246456972581

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.84495680947404

> <r_i_glide_erotb>
1.055776965025

> <r_i_glide_esite>
-0.0543546547101818

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2456

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   326.481

> <r_qp_dipole>
     5.940

> <r_qp_SASA>
   681.950

> <r_qp_FOSA>
   471.914

> <r_qp_FISA>
    41.915

> <r_qp_PISA>
   168.121

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1193.022

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0295741

> <r_qp_ACxDN^.5/SA>
   0.0051844

> <r_qp_glob>
   0.7977100

> <r_qp_QPpolrz>
    39.344

> <r_qp_QPlogPC16>
    11.260

> <r_qp_QPlogPoct>
    16.894

> <r_qp_QPlogPw>
     6.857

> <r_qp_QPlogPo/w>
     5.398

> <r_qp_QPlogS>
    -6.569

> <r_qp_CIQPlogS>
    -5.211

> <r_qp_QPlogHERG>
    -5.607

> <r_qp_QPPCaco>
  3966.593

> <r_qp_QPlogBB>
    -0.237

> <r_qp_QPPMDCK>
  2193.656

> <r_qp_QPlogKp>
    -1.124

> <r_qp_IP(eV)>
     8.369

> <r_qp_EA(eV)>
     0.397

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     1.013

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    47.407

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0066187208091218

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,44151683
                    3D
 Structure written by MMmdl.
 44 47  0  0  1  0            999 V2000
   -3.2957   -1.6895   -0.1174 C   0  0  0  0  0  0
   -2.2413   -0.7734   -0.0336 C   0  0  0  0  0  0
   -0.8759   -1.1754    0.0124 C   0  0  0  0  0  0
   -0.5857   -2.5513   -0.0350 C   0  0  0  0  0  0
   -1.6329   -3.4670   -0.1194 C   0  0  0  0  0  0
   -2.9575   -3.0417   -0.1588 C   0  0  0  0  0  0
   -0.0744    0.0205    0.0988 C   0  0  0  0  0  0
   -0.9622    1.1067    0.0942 C   0  0  0  0  0  0
   -2.2436    0.5997    0.0268 N   0  0  0  0  0  0
   -0.6938    2.5205    0.2586 C   0  0  0  0  0  0
   -1.6228    3.3380   -0.2778 N   0  0  0  0  0  0
    0.3134    2.9221    0.8425 O   0  0  0  0  0  0
   -1.6051    4.8015   -0.2296 C   0  0  0  0  0  0
   -2.4920    5.4527   -1.3185 C   0  0  0  0  0  0
   -2.5046    6.9932   -1.2688 C   0  0  0  0  0  0
   -2.8278    7.5279    0.1355 C   0  0  0  0  0  0
   -1.8612    6.9556    1.1848 C   0  0  0  0  0  0
   -1.8350    5.4141    1.1783 C   0  0  0  0  0  0
   -4.3282   -1.3735   -0.1489 H   0  0  0  0  0  0
    0.4349   -2.9032   -0.0075 H   0  0  0  0  0  0
   -1.4135   -4.5241   -0.1550 H   0  0  0  0  0  0
   -3.7440   -3.7793   -0.2238 H   0  0  0  0  0  0
   -3.0546    1.2010    0.0366 H   0  0  0  0  0  0
   -2.4415    2.9219   -0.6958 H   0  0  0  0  0  0
   -0.5892    5.0998   -0.5031 H   0  0  0  0  0  0
   -2.1715    5.1277   -2.3095 H   0  0  0  0  0  0
   -3.5191    5.1072   -1.1894 H   0  0  0  0  0  0
   -1.5316    7.3731   -1.5843 H   0  0  0  0  0  0
   -3.2273    7.3807   -1.9880 H   0  0  0  0  0  0
   -2.7778    8.6175    0.1389 H   0  0  0  0  0  0
   -3.8538    7.2680    0.4004 H   0  0  0  0  0  0
   -0.8554    7.3333    0.9926 H   0  0  0  0  0  0
   -2.1347    7.3167    2.1771 H   0  0  0  0  0  0
   -2.7928    5.0603    1.5632 H   0  0  0  0  0  0
   -1.0695    5.0702    1.8752 H   0  0  0  0  0  0
    4.3870   -1.5476    1.2346 C   0  0  0  0  0  0
    3.3324   -0.6414    0.6487 C   0  0  0  0  0  0
    3.4973    0.4805   -0.0059 N   0  0  0  0  0  0
    2.2179    0.9228   -0.3295 N   0  0  0  0  0  0
    1.3872    0.0332    0.1603 C   0  0  0  0  0  0
    2.0284   -0.9843    0.7900 O   0  0  0  0  0  0
    5.3955   -1.1768    1.0494 H   0  0  0  0  0  0
    4.3301   -2.5506    0.8119 H   0  0  0  0  0  0
    4.2729   -1.6446    2.3141 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 41  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 40 41  1  0  0  0
M  END
> <s_m_entry_id>
7309

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34133.6583349906

> <r_psp_Prime_Solv_GB>
-5188.78921136869

> <r_psp_Prime_Coulomb>
-26484.8179146486

> <r_psp_Prime_vdW>
-4059.12667941408

> <r_psp_Prime_Covalent>
4417.85023316785

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2172.31302368854

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.209205050979

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.038598281732

> <r_psp_Prime_Bond_SGB>
49978.8898272942

> <r_psp_Prime_Angle_Covalent>
2224.09301707877

> <r_psp_Prime_Angle_SGB>
-21662.043990051

> <r_psp_Prime_Torsion_Covalent>
1726.71861780735

> <r_psp_Prime_NB14_LJ>
4236.49505369562

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25558.7014518457

> <r_psp_Prime_NB14_SGB>
-15624.9818533668

> <r_psp_Prime_NBShort_LJ>
-7880.97795720459

> <r_psp_Prime_NBShort_Lipo>
-2172.31302368854

> <r_psp_Prime_NBShort_Elec>
-53060.6998111794

> <r_psp_Prime_NBShort_SGB>
18028.1781736724

> <r_psp_Prime_NBLong_LJ>
-414.643775905107

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.1804446852

> <r_psp_Prime_NBLong_SGB>
-1164.87327539418

> <r_psp_Prime_Self_SGB>
-34743.9580935233

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
233

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKG8zKW5uYzNbQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
33.11628

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,44151683-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1360

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-7.90087057801777

> <r_i_glide_ligand_efficiency>
-0.32920294075074

> <r_i_glide_ligand_efficiency_sa>
-0.949585598677436

> <r_i_glide_ligand_efficiency_ln>
-1.89104087664658

> <r_i_glide_gscore>
-7.90087057801777

> <r_i_glide_evdw>
-39.646297454834

> <r_i_glide_ecoul>
-1.51495385169983

> <r_i_glide_energy>
-41.1612513065338

> <r_i_glide_einternal>
2.8669764995575

> <r_i_glide_emodel>
-57.5587683138229

> <i_i_glide_confnum>
53

> <i_i_glide_posenum>
109

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
44151683

> <s_rge_R1_s_m_title>
44151683

> <s_rge_R1_s_m_entry_id>
17099

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.579

> <s_rge_R1_s_m_smiles>
[*]c1nnc(o1)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
458

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
579

> <r_rge_R1_r_sd_MW>
84.0767

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
3

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
38.92

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.5352

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1nnco1

> <i_rge_R1_i_sd_canvasUID>
523

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1nnco1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
c70388ad4652a20af5a86735cb3f25cef7474ec937a4c02b93129720

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-41.6655807125935

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.3705303159295

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.52983569827029

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.111599967797702

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.7703770708363

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
30.290833916576

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.2337429727713

> <r_psp_Lig_Strain_Energy>
2.73982639669393

> <r_psp_Lig_Strain_Coulomb>
0.551754169120514

> <r_psp_Lig_Strain_Covalent>
1.53003656638407

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0161078376110768

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.274238482442826

> <r_psp_Lig_Strain_vdW>
0.948381981243257

> <r_psp_Ligand_Energy>
3.25828645580425

> <r_psp_Ligand_Coulomb>
-19.5315703896514

> <r_psp_Ligand_Covalent>
25.9138716481691

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.01801428022513

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.5282649226732

> <r_psp_Ligand_vdW>
10.4222644001849

> <r_psp_Complex_Energy>
-34133.6583349906

> <r_psp_Complex_Coulomb>
-26484.8179146486

> <r_psp_Complex_Covalent>
4417.85023316785

> <r_psp_Complex_Hbond>
-550.209205050979

> <r_psp_Complex_Lipo>
-2172.31302368854

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.78921136869

> <r_psp_Complex_vdW>
-4059.12667941408

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-44.4054071092323

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.92228448509195

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.111599967797474

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.7542692332199

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
30.5650723990211

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-47.1821249540194

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.73606586302473

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.60409879453709

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.97248537344088

> <r_i_glide_lipo>
-4.26488123931631

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.13833989816998

> <r_i_glide_erotb>
0.711908509965199

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1956

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   324.382

> <r_qp_dipole>
     8.425

> <r_qp_SASA>
   622.882

> <r_qp_FOSA>
   332.523

> <r_qp_FISA>
   100.594

> <r_qp_PISA>
   189.766

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1072.861

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0661537

> <r_qp_ACxDN^.5/SA>
   0.0113522

> <r_qp_glob>
   0.8136818

> <r_qp_QPpolrz>
    37.310

> <r_qp_QPlogPC16>
    10.647

> <r_qp_QPlogPoct>
    18.528

> <r_qp_QPlogPw>
    10.606

> <r_qp_QPlogPo/w>
     3.137

> <r_qp_QPlogS>
    -5.177

> <r_qp_CIQPlogS>
    -4.575

> <r_qp_QPlogHERG>
    -5.452

> <r_qp_QPPCaco>
  1101.457

> <r_qp_QPlogBB>
    -0.570

> <r_qp_QPPMDCK>
   549.177

> <r_qp_QPlogKp>
    -2.513

> <r_qp_IP(eV)>
     8.669

> <r_qp_EA(eV)>
     0.838

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.433

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    84.705

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00388448605138879

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,44152996
                    3D
 Structure written by MMmdl.
 53 56  0  0  1  0            999 V2000
    2.4633    1.0921    5.0030 C   0  0  0  0  0  0
    2.4676    1.2036    3.6081 C   0  0  0  0  0  0
    1.8429    0.2475    2.7605 C   0  0  0  0  0  0
    1.1980   -0.8513    3.3551 C   0  0  0  0  0  0
    1.1905   -0.9669    4.7439 C   0  0  0  0  0  0
    1.8102   -0.0139    5.5471 C   0  0  0  0  0  0
    2.0326    0.6745    1.3974 C   0  0  0  0  0  0
    2.7764    1.8625    1.4503 C   0  0  0  0  0  0
    3.0062    2.1573    2.7793 N   0  0  0  0  0  0
    3.1893    2.7318    0.3636 C   0  0  0  0  0  0
    4.1059    3.6655    0.6919 N   0  0  0  0  0  0
    2.7317    2.6081   -0.7728 O   0  0  0  0  0  0
    4.6602    4.6751   -0.2131 C   0  0  0  0  0  0
    3.6535    5.7606   -0.6818 C   0  0  0  0  0  0
    4.2809    6.8353   -1.5914 C   0  0  0  0  0  0
    5.5529    7.4457   -0.9816 C   0  0  0  0  0  0
    6.5804    6.3565   -0.6342 C   0  0  0  0  0  0
    5.9936    5.2752    0.2946 C   0  0  0  0  0  0
    2.9391    1.8250    5.6377 H   0  0  0  0  0  0
    0.7100   -1.5995    2.7480 H   0  0  0  0  0  0
    0.6947   -1.8090    5.2044 H   0  0  0  0  0  0
    1.7832   -0.1346    6.6202 H   0  0  0  0  0  0
    3.5079    2.9864    3.0621 H   0  0  0  0  0  0
    4.3864    3.7409    1.6581 H   0  0  0  0  0  0
    4.9407    4.1401   -1.1243 H   0  0  0  0  0  0
    2.8120    5.3036   -1.2041 H   0  0  0  0  0  0
    3.2438    6.2617    0.1966 H   0  0  0  0  0  0
    4.5217    6.3918   -2.5588 H   0  0  0  0  0  0
    3.5520    7.6213   -1.7932 H   0  0  0  0  0  0
    5.9913    8.1625   -1.6769 H   0  0  0  0  0  0
    5.2956    8.0086   -0.0831 H   0  0  0  0  0  0
    6.9348    5.8884   -1.5539 H   0  0  0  0  0  0
    7.4569    6.8088   -0.1687 H   0  0  0  0  0  0
    5.8246    5.7320    1.2712 H   0  0  0  0  0  0
    6.7322    4.4848    0.4379 H   0  0  0  0  0  0
   -1.9262   -0.7955   -1.3233 O   0  0  0  0  0  0
   -0.5241   -0.8370   -1.1501 C   0  0  0  0  0  0
   -0.0367    0.0977   -0.0178 C   0  0  1  0  0  0
    1.4900   -0.0766    0.1887 C   0  0  0  0  0  0
   -0.4211    1.5756   -0.2856 C   0  0  0  0  0  0
   -1.8000    2.0842    0.0562 C   0  0  0  0  0  0
   -0.5966    2.5458    0.8575 C   0  0  0  0  0  0
   -2.1605   -1.3736   -2.0530 H   0  0  0  0  0  0
   -0.2020   -1.8650   -0.9796 H   0  0  0  0  0  0
   -0.0664   -0.5408   -2.0950 H   0  0  0  0  0  0
   -0.5284   -0.2294    0.9006 H   0  0  0  0  0  0
    2.0085    0.2122   -0.7249 H   0  0  0  0  0  0
    1.7209   -1.1373    0.2976 H   0  0  0  0  0  0
    0.0366    1.9591   -1.1984 H   0  0  0  0  0  0
   -2.2781    2.7793   -0.6340 H   0  0  0  0  0  0
   -2.5126    1.3990    0.5162 H   0  0  0  0  0  0
   -0.4701    2.1856    1.8787 H   0  0  0  0  0  0
   -0.2244    3.5621    0.7277 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 46  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 42  1  0  0  0
 40 41  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
M  END
> <s_m_entry_id>
7709

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34087.6636540754

> <r_psp_Prime_Solv_GB>
-5191.71981620606

> <r_psp_Prime_Coulomb>
-26458.4369955168

> <r_psp_Prime_vdW>
-4051.34859487622

> <r_psp_Prime_Covalent>
4440.90867742198

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2180.15941423117

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.654976679541

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
469.593037560837

> <r_psp_Prime_Bond_SGB>
49976.5712542117

> <r_psp_Prime_Angle_Covalent>
2230.86753339257

> <r_psp_Prime_Angle_SGB>
-21646.7815039234

> <r_psp_Prime_Torsion_Covalent>
1740.44810646857

> <r_psp_Prime_NB14_LJ>
4237.9391577726

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25593.5007577856

> <r_psp_Prime_NB14_SGB>
-15629.3162833622

> <r_psp_Prime_NBShort_LJ>
-7874.78536979018

> <r_psp_Prime_NBShort_Lipo>
-2180.15941423117

> <r_psp_Prime_NBShort_Elec>
-53069.4768398536

> <r_psp_Prime_NBShort_SGB>
18023.0392577678

> <r_psp_Prime_NBLong_LJ>
-414.502382858642

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.53908655121

> <r_psp_Prime_NBLong_SGB>
-1167.40226689157

> <r_psp_Prime_Self_SGB>
-34747.8302740083

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
633

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NASF0oW0NIMl1bT0hdKVtDSF0zW0NIMl1bQ0gyXTMpYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
33.813199

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,44152996-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
26

> <i_i_glide_rotatable_bonds>
8

> <r_i_docking_score>
-8.66586090222353

> <r_i_glide_ligand_efficiency>
-0.346634436088941

> <r_i_glide_ligand_efficiency_sa>
-1.01356523871196

> <r_i_glide_ligand_efficiency_ln>
-2.05406872872212

> <r_i_glide_gscore>
-8.66586090222353

> <r_i_glide_evdw>
-38.3524971008301

> <r_i_glide_ecoul>
-0.66776567697525

> <r_i_glide_energy>
-39.0202627778053

> <r_i_glide_einternal>
20.1287860870361

> <r_i_glide_emodel>
-42.4011767284331

> <i_i_glide_confnum>
83

> <i_i_glide_posenum>
392

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
44152996

> <s_rge_R1_s_m_title>
44152996

> <s_rge_R1_s_m_entry_id>
15984

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.60

> <s_rge_R1_s_m_smiles>
[*]C[C@@H](CO)C1CC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
8

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
60

> <r_rge_R1_r_sd_MW>
100.1589

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.1702

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OC[C@H](C)C1CC1

> <i_rge_R1_i_sd_canvasUID>
8

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OC[C@H](C)C1CC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
890bd6f9561378e3a9667cadbd1218f39f9cd49ef425560bd5157f93

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-15.4361776451187

> <r_psp_MMGBSA_dG_Bind_Coulomb>
0.535835759237671

> <r_psp_MMGBSA_dG_Bind_Covalent>
25.3795561137358

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.55737159636044

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.9667754832803

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
21.8202619307513

> <r_psp_MMGBSA_dG_Bind_vdW>
-38.6476843691062

> <r_psp_Lig_Strain_Energy>
35.3872422121726

> <r_psp_Lig_Strain_Coulomb>
3.32089375110029

> <r_psp_Lig_Strain_Covalent>
25.37975698185

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
2.98577560538699

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.533092208430418

> <r_psp_Lig_Strain_vdW>
4.23390808226571

> <r_psp_Ligand_Energy>
23.0235643035198

> <r_psp_Ligand_Coulomb>
-0.0570173330696164

> <r_psp_Ligand_Covalent>
25.1225954868348

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-5.66800641040883

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-6.98829777421705

> <r_psp_Ligand_vdW>
10.6142903343805

> <r_psp_Complex_Energy>
-34087.6636540754

> <r_psp_Complex_Coulomb>
-26458.4369955168

> <r_psp_Complex_Covalent>
4440.90867742198

> <r_psp_Complex_Hbond>
-550.654976679541

> <r_psp_Complex_Lipo>
-2180.15941423117

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5191.71981620606

> <r_psp_Complex_vdW>
-4051.34859487622

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.8234198572391

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-2.78505799190316

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.557371596360213

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.9525510886624

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
22.3533541391835

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-42.881592451376

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-0.617447105804749

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-0.926170658707124

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-3.65883668680885

> <r_i_glide_lipo>
-5.41044251535873

> <r_i_glide_hbond>
-0.32

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.06127916708072

> <r_i_glide_erotb>
1.14365048680371

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
770

> <s_rge_R1_s_st_Chirality_1>
3_R_2_5_4_11

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   340.464

> <r_qp_dipole>
     5.489

> <r_qp_SASA>
   644.928

> <r_qp_FOSA>
   400.030

> <r_qp_FISA>
    83.895

> <r_qp_PISA>
   161.003

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1163.622

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0258913

> <r_qp_ACxDN^.5/SA>
   0.0112797

> <r_qp_glob>
   0.8295860

> <r_qp_QPpolrz>
    37.457

> <r_qp_QPlogPC16>
    11.433

> <r_qp_QPlogPoct>
    18.839

> <r_qp_QPlogPw>
     9.924

> <r_qp_QPlogPo/w>
     4.050

> <r_qp_QPlogS>
    -5.023

> <r_qp_CIQPlogS>
    -4.577

> <r_qp_QPlogHERG>
    -5.057

> <r_qp_QPPCaco>
  1586.065

> <r_qp_QPlogBB>
    -0.671

> <r_qp_QPPMDCK>
   814.466

> <r_qp_QPlogKp>
    -1.826

> <r_qp_IP(eV)>
     8.374

> <r_qp_EA(eV)>
     0.408

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.510

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    68.542

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0481974065653339

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,44152996
                    3D
 Structure written by MMmdl.
 53 56  0  0  1  0            999 V2000
    3.2676    3.7829   -3.1514 C   0  0  0  0  0  0
    2.8900    2.5084   -2.7144 C   0  0  0  0  0  0
    2.4455    2.2530   -1.3874 C   0  0  0  0  0  0
    2.3847    3.3298   -0.4852 C   0  0  0  0  0  0
    2.7601    4.6010   -0.9154 C   0  0  0  0  0  0
    3.1918    4.8188   -2.2206 C   0  0  0  0  0  0
    2.1398    0.8479   -1.2882 C   0  0  0  0  0  0
    2.4054    0.2902   -2.5466 C   0  0  0  0  0  0
    2.8496    1.3034   -3.3727 N   0  0  0  0  0  0
    2.2556   -1.0884   -2.9789 C   0  0  0  0  0  0
    2.5951   -1.3335   -4.2618 N   0  0  0  0  0  0
    1.8353   -1.9599   -2.2167 O   0  0  0  0  0  0
    2.5581   -2.6419   -4.9194 C   0  0  0  0  0  0
    2.4906   -2.5433   -6.4627 C   0  0  0  0  0  0
    2.4795   -3.9128   -7.1706 C   0  0  0  0  0  0
    3.6301   -4.8186   -6.7031 C   0  0  0  0  0  0
    3.6151   -4.9937   -5.1761 C   0  0  0  0  0  0
    3.6376   -3.6447   -4.4306 C   0  0  0  0  0  0
    3.6031    3.9662   -4.1616 H   0  0  0  0  0  0
    2.0487    3.1803    0.5304 H   0  0  0  0  0  0
    2.7150    5.4309   -0.2253 H   0  0  0  0  0  0
    3.4750    5.8172   -2.5200 H   0  0  0  0  0  0
    3.1006    1.1349   -4.3357 H   0  0  0  0  0  0
    3.0011   -0.5835   -4.8009 H   0  0  0  0  0  0
    1.6022   -3.0953   -4.6437 H   0  0  0  0  0  0
    1.6097   -1.9753   -6.7661 H   0  0  0  0  0  0
    3.3615   -1.9908   -6.8194 H   0  0  0  0  0  0
    1.5276   -4.4105   -6.9788 H   0  0  0  0  0  0
    2.5344   -3.7716   -8.2507 H   0  0  0  0  0  0
    3.5585   -5.7924   -7.1895 H   0  0  0  0  0  0
    4.5844   -4.3907   -7.0145 H   0  0  0  0  0  0
    2.7230   -5.5509   -4.8856 H   0  0  0  0  0  0
    4.4656   -5.6015   -4.8646 H   0  0  0  0  0  0
    4.6226   -3.1977   -4.5753 H   0  0  0  0  0  0
    3.5298   -3.8299   -3.3611 H   0  0  0  0  0  0
   -0.1138   -0.2752    2.4167 O   0  0  0  0  0  0
   -0.3979   -0.8757    1.1670 C   0  0  0  0  0  0
    0.0736   -0.0012   -0.0192 C   0  0  2  0  0  0
    1.6154    0.1668   -0.0314 C   0  0  0  0  0  0
   -0.6712    1.3561   -0.0556 C   0  0  0  0  0  0
   -0.9741    2.0297   -1.3715 C   0  0  0  0  0  0
   -2.0958    1.4250   -0.5453 C   0  0  0  0  0  0
   -0.4328   -0.8541    3.1130 H   0  0  0  0  0  0
    0.0963   -1.8478    1.1515 H   0  0  0  0  0  0
   -1.4752   -1.0397    1.1214 H   0  0  0  0  0  0
   -0.1955   -0.5541   -0.9210 H   0  0  0  0  0  0
    2.0860   -0.8089    0.0924 H   0  0  0  0  0  0
    1.9262    0.7248    0.8528 H   0  0  0  0  0  0
   -0.4034    1.9983    0.7846 H   0  0  0  0  0  0
   -0.8754    3.1140   -1.4273 H   0  0  0  0  0  0
   -0.6659    1.5371   -2.2944 H   0  0  0  0  0  0
   -2.5757    0.5088   -0.8908 H   0  0  0  0  0  0
   -2.7882    2.0864   -0.0243 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 46  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 42  1  0  0  0
 40 41  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
M  END
> <s_m_entry_id>
7714

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34099.4186284541

> <r_psp_Prime_Solv_GB>
-5194.18516759171

> <r_psp_Prime_Coulomb>
-26449.5628627891

> <r_psp_Prime_vdW>
-4058.18744195169

> <r_psp_Prime_Covalent>
4428.86682745034

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.53195684811

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.565492736239

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.303383207757

> <r_psp_Prime_Bond_SGB>
49972.7263805053

> <r_psp_Prime_Angle_Covalent>
2228.90968879218

> <r_psp_Prime_Angle_SGB>
-21649.2453578721

> <r_psp_Prime_Torsion_Covalent>
1731.6537554504

> <r_psp_Prime_NB14_LJ>
4238.06969077801

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25588.8838065444

> <r_psp_Prime_NB14_SGB>
-15625.4177957752

> <r_psp_Prime_NBShort_LJ>
-7881.33849597357

> <r_psp_Prime_NBShort_Lipo>
-2179.53195684811

> <r_psp_Prime_NBShort_Elec>
-53057.7464831523

> <r_psp_Prime_NBShort_SGB>
18017.5698874164

> <r_psp_Prime_NBLong_LJ>
-414.918636756126

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.29981381877

> <r_psp_Prime_NBLong_SGB>
-1165.74384826037

> <r_psp_Prime_Self_SGB>
-34744.0744336058

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
638

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NAQEhdKFtDSDJdW09IXSlbQ0hdM1tDSDJdW0NIMl0zKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.058994

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,44152996-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
27

> <i_i_glide_rotatable_bonds>
8

> <r_i_docking_score>
-7.87270433334942

> <r_i_glide_ligand_efficiency>
-0.314908173333977

> <r_i_glide_ligand_efficiency_sa>
-0.920797083748782

> <r_i_glide_ligand_efficiency_ln>
-1.86606685291463

> <r_i_glide_gscore>
-7.87270433334942

> <r_i_glide_evdw>
-38.4519844055176

> <r_i_glide_ecoul>
-0.971377193927765

> <r_i_glide_energy>
-39.4233615994453

> <r_i_glide_einternal>
6.55149221420288

> <r_i_glide_emodel>
-54.5997786799064

> <i_i_glide_confnum>
170

> <i_i_glide_posenum>
122

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
44152996

> <s_rge_R1_s_m_title>
44152996

> <s_rge_R1_s_m_entry_id>
15984

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.60

> <s_rge_R1_s_m_smiles>
[*]C[C@@H](CO)C1CC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
8

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
60

> <r_rge_R1_r_sd_MW>
100.1589

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.1702

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OC[C@H](C)C1CC1

> <i_rge_R1_i_sd_canvasUID>
8

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OC[C@H](C)C1CC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
a569f2e267756461dbe9ea271acccf36a754ab3ecb70c95f49253a4f

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-33.5068742207295

> <r_psp_MMGBSA_dG_Bind_Coulomb>
9.78896533446095

> <r_psp_MMGBSA_dG_Bind_Covalent>
10.085613115516

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.467887653057915

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.8909500225977

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
21.2563600955973

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.2789750905572

> <r_psp_Lig_Strain_Energy>
15.9425250841564

> <r_psp_Lig_Strain_Coulomb>
6.6326573751545

> <r_psp_Lig_Strain_Covalent>
10.085813983629

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.262863125473705

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.731668206805722

> <r_psp_Lig_Strain_vdW>
0.218585057652307

> <r_psp_Ligand_Energy>
29.3392865004442

> <r_psp_Ligand_Coulomb>
-0.436014180578788

> <r_psp_Ligand_Covalent>
28.3746885134119

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.1163744880341

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-8.88974732471306

> <r_psp_Ligand_vdW>
12.4067339803582

> <r_psp_Complex_Energy>
-34099.4186284541

> <r_psp_Complex_Coulomb>
-26449.5628627891

> <r_psp_Complex_Covalent>
4428.86682745034

> <r_psp_Complex_Hbond>
-550.565492736239

> <r_psp_Complex_Lipo>
-2179.53195684811

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5194.18516759171

> <r_psp_Complex_vdW>
-4058.18744195169

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.4493993048382

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
3.156307959267

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.467887653057687

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.6280868971189

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
21.9880283024049

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-47.4975601482142

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.34027496882918

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.01041245324377

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-7.94213331030578

> <r_i_glide_lipo>
-4.79543075827442

> <r_i_glide_hbond>
-0.258341338520448

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.89427692399322

> <r_i_glide_erotb>
1.14365048680371

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1986

> <s_rge_R1_s_st_Chirality_1>
3_R_2_5_4_11

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   340.464

> <r_qp_dipole>
     5.255

> <r_qp_SASA>
   640.324

> <r_qp_FOSA>
   406.405

> <r_qp_FISA>
    80.498

> <r_qp_PISA>
   153.421

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1163.348

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0237392

> <r_qp_ACxDN^.5/SA>
   0.0113608

> <r_qp_glob>
   0.8354203

> <r_qp_QPpolrz>
    37.374

> <r_qp_QPlogPC16>
    11.355

> <r_qp_QPlogPoct>
    18.773

> <r_qp_QPlogPw>
     9.838

> <r_qp_QPlogPo/w>
     4.066

> <r_qp_QPlogS>
    -4.943

> <r_qp_CIQPlogS>
    -4.577

> <r_qp_QPlogHERG>
    -4.927

> <r_qp_QPPCaco>
  1708.208

> <r_qp_QPlogBB>
    -0.627

> <r_qp_QPPMDCK>
   882.468

> <r_qp_QPlogKp>
    -1.791

> <r_qp_IP(eV)>
     8.322

> <r_qp_EA(eV)>
     0.371

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.513

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    69.126

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0628176696033785

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,44152996
                    3D
 Structure written by MMmdl.
 53 56  0  0  1  0            999 V2000
   -1.3202    4.5795   -1.7063 C   0  0  0  0  0  0
   -1.0641    3.5589   -0.7839 C   0  0  0  0  0  0
   -0.7745    2.2225   -1.1835 C   0  0  0  0  0  0
   -0.7606    1.9202   -2.5561 C   0  0  0  0  0  0
   -1.0183    2.9345   -3.4767 C   0  0  0  0  0  0
   -1.2896    4.2342   -3.0576 C   0  0  0  0  0  0
   -0.5547    1.4666    0.0220 C   0  0  0  0  0  0
   -0.7481    2.3214    1.1043 C   0  0  0  0  0  0
   -1.0292    3.5730    0.5934 N   0  0  0  0  0  0
   -0.6121    2.0272    2.5145 C   0  0  0  0  0  0
   -1.0590    2.9898    3.3468 N   0  0  0  0  0  0
   -0.1104    0.9708    2.9014 O   0  0  0  0  0  0
   -1.0449    2.9276    4.8099 C   0  0  0  0  0  0
   -1.1385    4.3226    5.4747 C   0  0  0  0  0  0
   -1.1488    4.2751    7.0152 C   0  0  0  0  0  0
   -2.2108    3.3066    7.5598 C   0  0  0  0  0  0
   -2.0327    1.8977    6.9712 C   0  0  0  0  0  0
   -2.0318    1.9019    5.4298 C   0  0  0  0  0  0
   -1.5361    5.5913   -1.3959 H   0  0  0  0  0  0
   -0.5565    0.9175   -2.9010 H   0  0  0  0  0  0
   -1.0081    2.7088   -4.5329 H   0  0  0  0  0  0
   -1.4848    4.9947   -3.7996 H   0  0  0  0  0  0
   -1.1849    4.3704    1.1926 H   0  0  0  0  0  0
   -1.5450    3.7780    2.9461 H   0  0  0  0  0  0
   -0.0501    2.5697    5.0882 H   0  0  0  0  0  0
   -0.3151    4.9555    5.1401 H   0  0  0  0  0  0
   -2.0615    4.8065    5.1505 H   0  0  0  0  0  0
   -0.1643    3.9696    7.3736 H   0  0  0  0  0  0
   -1.3189    5.2753    7.4157 H   0  0  0  0  0  0
   -2.1531    3.2654    8.6482 H   0  0  0  0  0  0
   -3.2073    3.6811    7.3202 H   0  0  0  0  0  0
   -1.0936    1.4731    7.3299 H   0  0  0  0  0  0
   -2.8214    1.2399    7.3388 H   0  0  0  0  0  0
   -3.0425    2.1394    5.0941 H   0  0  0  0  0  0
   -1.8104    0.8950    5.0734 H   0  0  0  0  0  0
   -0.2389    0.1358    0.1023 O   0  0  0  0  0  0
    1.0503   -0.1753   -0.4172 C   0  0  0  0  0  0
    1.3922   -1.6491   -0.1186 C   0  0  1  0  0  0
    2.7397   -2.0383   -0.7523 C   0  0  0  0  0  0
    1.3966   -1.9442    1.3972 C   0  0  0  0  0  0
    0.1134   -2.2834    2.1128 C   0  0  0  0  0  0
    1.1734   -3.3501    1.8942 C   0  0  0  0  0  0
    1.0655   -0.0086   -1.4950 H   0  0  0  0  0  0
    1.8081    0.4792    0.0208 H   0  0  0  0  0  0
    0.6257   -2.2649   -0.5928 H   0  0  0  0  0  0
    3.5610   -1.4536   -0.3361 H   0  0  0  0  0  0
    2.7309   -1.8767   -1.8308 H   0  0  0  0  0  0
    2.9653   -3.0920   -0.5846 H   0  0  0  0  0  0
    2.1204   -1.3314    1.9365 H   0  0  0  0  0  0
   -0.0392   -1.8821    3.1149 H   0  0  0  0  0  0
   -0.8114   -2.3216    1.5365 H   0  0  0  0  0  0
    0.9884   -4.1409    1.1666 H   0  0  0  0  0  0
    1.7629   -3.6960    2.7434 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 43  1  0  0  0
 37 44  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 45  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 42  1  0  0  0
 40 41  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
M  END
> <s_m_entry_id>
8045

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34102.5798135842

> <r_psp_Prime_Solv_GB>
-5187.17410267815

> <r_psp_Prime_Coulomb>
-26455.9417315187

> <r_psp_Prime_vdW>
-4058.23333538473

> <r_psp_Prime_Covalent>
4424.98933676975

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.80230647547

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.165140309365

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.195151333598

> <r_psp_Prime_Bond_SGB>
49963.277891767

> <r_psp_Prime_Angle_Covalent>
2225.46369610836

> <r_psp_Prime_Angle_SGB>
-21646.9408178295

> <r_psp_Prime_Torsion_Covalent>
1732.33048932779

> <r_psp_Prime_NB14_LJ>
4239.81229329099

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25569.8677947127

> <r_psp_Prime_NB14_SGB>
-15620.5802077172

> <r_psp_Prime_NBShort_LJ>
-7883.3399027123

> <r_psp_Prime_NBShort_Lipo>
-2179.80230647547

> <r_psp_Prime_NBShort_Elec>
-53043.2313926016

> <r_psp_Prime_NBShort_SGB>
18016.7923621426

> <r_psp_Prime_NBLong_LJ>
-414.705725963422

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.42186637015

> <r_psp_Prime_NBLong_SGB>
-1162.83629442315

> <r_psp_Prime_Self_SGB>
-34736.8870366179

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
969

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIMl0xW0NIMl1bQ0hdMVtDQEhdKFtDSDNdKVtDSDJdT2MoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
38.826956

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,44152996-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
25

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-8.1473804915933

> <r_i_glide_ligand_efficiency>
-0.325895219663732

> <r_i_glide_ligand_efficiency_sa>
-0.952923402073083

> <r_i_glide_ligand_efficiency_ln>
-1.93117333379866

> <r_i_glide_gscore>
-8.1473804915933

> <r_i_glide_evdw>
-39.6475982666016

> <r_i_glide_ecoul>
-1.28874409198761

> <r_i_glide_energy>
-40.9363423585892

> <r_i_glide_einternal>
9.79970359802246

> <r_i_glide_emodel>
-53.2691172021255

> <i_i_glide_confnum>
160

> <i_i_glide_posenum>
186

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
44152996

> <s_rge_R1_s_m_title>
44152996

> <s_rge_R1_s_m_entry_id>
15983

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.60

> <s_rge_R1_s_m_smiles>
[*]OC[C@H](C)C1CC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
8

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
60

> <r_rge_R1_r_sd_MW>
100.1589

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.1702

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OC[C@H](C)C1CC1

> <i_rge_R1_i_sd_canvasUID>
8

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OC[C@H](C)C1CC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
a6110a88eaed80b35183ea78cb47561621772cd848a20516cecd1751

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-44.4571901516538

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.94773994623029

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.28213084813615

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0675352261845319

> <r_psp_MMGBSA_dG_Bind_Lipo>
-27.5080208388313

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
29.7271087679292

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.9431337563792

> <r_psp_Lig_Strain_Energy>
8.76120905554568

> <r_psp_Lig_Strain_Coulomb>
0.999040075886299

> <r_psp_Lig_Strain_Covalent>
5.28233171624929

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0673167745120602

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.380493992444997

> <r_psp_Lig_Strain_vdW>
2.92764803036715

> <r_psp_Ligand_Energy>
37.1284173012301

> <r_psp_Ligand_Coulomb>
7.92182237053343

> <r_psp_Ligand_Covalent>
29.3006801002017

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.76965329915528

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.3494310834845

> <r_psp_Ligand_vdW>
12.0249992131348

> <r_psp_Complex_Energy>
-34102.5798135842

> <r_psp_Complex_Coulomb>
-26455.9417315187

> <r_psp_Complex_Covalent>
4424.98933676975

> <r_psp_Complex_Hbond>
-550.165140309365

> <r_psp_Complex_Lipo>
-2179.80230647547

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.17410267815

> <r_psp_Complex_vdW>
-4058.23333538473

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-53.2183992071441

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.94678002215733

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0675352261843045

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-27.4407040643141

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
30.1076027603758

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.8707817867507

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.77828760606615

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.66743140909923

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.5376863404228

> <r_i_glide_lipo>
-5.08432535948204

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.86763545081479

> <r_i_glide_erotb>
0.980271845831755

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1673

> <s_rge_R1_s_st_Chirality_1>
3_R_2_5_4_11

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   340.464

> <r_qp_dipole>
     6.677

> <r_qp_SASA>
   670.287

> <r_qp_FOSA>
   454.648

> <r_qp_FISA>
    37.911

> <r_qp_PISA>
   177.728

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1189.761

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0374726

> <r_qp_ACxDN^.5/SA>
   0.0068571

> <r_qp_glob>
   0.8101100

> <r_qp_QPpolrz>
    39.305

> <r_qp_QPlogPC16>
    11.252

> <r_qp_QPlogPoct>
    17.440

> <r_qp_QPlogPw>
     7.606

> <r_qp_QPlogPo/w>
     5.124

> <r_qp_QPlogS>
    -6.123

> <r_qp_CIQPlogS>
    -5.031

> <r_qp_QPlogHERG>
    -5.452

> <r_qp_QPPCaco>
  4328.997

> <r_qp_QPlogBB>
    -0.183

> <r_qp_QPPMDCK>
  2411.067

> <r_qp_QPlogKp>
    -1.016

> <r_qp_IP(eV)>
     8.383

> <r_qp_EA(eV)>
     0.464

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.875

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    56.346

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0247249673087038

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,44297249
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.3378   -1.5020    0.0025 C   0  0  0  0  0  0
   -2.1950   -0.6946    0.0142 C   0  0  0  0  0  0
   -0.8771   -1.2321    0.0472 C   0  0  0  0  0  0
   -0.7267   -2.6308    0.0669 C   0  0  0  0  0  0
   -1.8626   -3.4382    0.0537 C   0  0  0  0  0  0
   -3.1384   -2.8823    0.0219 C   0  0  0  0  0  0
    0.0399   -0.1183    0.0481 C   0  0  0  0  0  0
   -0.7345    1.0560    0.0153 C   0  0  0  0  0  0
   -2.0581    0.6740    0.0034 N   0  0  0  0  0  0
   -0.3657    2.4585    0.0598 C   0  0  0  0  0  0
    0.9499    2.7073   -0.0672 N   0  0  0  0  0  0
   -1.2158    3.3431    0.1846 O   0  0  0  0  0  0
    1.5908    4.0214   -0.0659 C   0  0  0  0  0  0
    1.6053    4.7389    1.3094 C   0  0  0  0  0  0
    2.3383    6.0949    1.2895 C   0  0  0  0  0  0
    3.7422    5.9908    0.6714 C   0  0  0  0  0  0
    3.6875    5.3764   -0.7368 C   0  0  0  0  0  0
    2.9798    4.0074   -0.7484 C   0  0  0  0  0  0
   -4.3336   -1.0843   -0.0209 H   0  0  0  0  0  0
    0.2553   -3.0803    0.0896 H   0  0  0  0  0  0
   -1.7518   -4.5128    0.0677 H   0  0  0  0  0  0
   -3.9969   -3.5381    0.0127 H   0  0  0  0  0  0
   -2.8036    1.3554   -0.0081 H   0  0  0  0  0  0
    1.5765    1.9156   -0.0835 H   0  0  0  0  0  0
    0.9824    4.6582   -0.7133 H   0  0  0  0  0  0
    0.5876    4.8893    1.6720 H   0  0  0  0  0  0
    2.1066    4.0965    2.0353 H   0  0  0  0  0  0
    1.7467    6.8153    0.7222 H   0  0  0  0  0  0
    2.4078    6.4931    2.3026 H   0  0  0  0  0  0
    4.2033    6.9782    0.6282 H   0  0  0  0  0  0
    4.3811    5.3820    1.3130 H   0  0  0  0  0  0
    3.1639    6.0584   -1.4086 H   0  0  0  0  0  0
    4.6970    5.2743   -1.1367 H   0  0  0  0  0  0
    3.6216    3.2943   -0.2281 H   0  0  0  0  0  0
    2.8901    3.6564   -1.7777 H   0  0  0  0  0  0
    2.0126   -0.8931    1.2777 C   0  0  0  0  0  0
    1.4112   -0.2963    0.0884 N   0  0  0  0  0  0
    2.1996    0.0334   -1.0026 C   0  0  0  0  0  0
    3.5143    0.0171   -1.0870 N   0  0  0  0  0  0
    3.7725    0.4260   -2.3156 C   0  0  0  0  0  0
    2.6005    0.6913   -2.9989 C   0  0  0  0  0  0
    1.5804    0.4338   -2.1492 O   0  0  0  0  0  0
    2.4424   -1.8662    1.0379 H   0  0  0  0  0  0
    1.2825   -1.0338    2.0764 H   0  0  0  0  0  0
    2.8074   -0.2538    1.6641 H   0  0  0  0  0  0
    4.7791    0.5242   -2.6946 H   0  0  0  0  0  0
    2.3549    1.0345   -3.9931 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 38 42  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 40 41  2  0  0  0
 40 46  1  0  0  0
 41 42  1  0  0  0
 41 47  1  0  0  0
M  END
> <s_m_entry_id>
7517

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34095.7683973966

> <r_psp_Prime_Solv_GB>
-5191.66960647075

> <r_psp_Prime_Coulomb>
-26456.3536771321

> <r_psp_Prime_vdW>
-4052.84511058115

> <r_psp_Prime_Covalent>
4426.29822083499

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2174.83747345205

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.108216607996

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.867567860919

> <r_psp_Prime_Bond_SGB>
49975.8322664991

> <r_psp_Prime_Angle_Covalent>
2223.68417325989

> <r_psp_Prime_Angle_SGB>
-21649.1498705849

> <r_psp_Prime_Torsion_Covalent>
1734.74647971418

> <r_psp_Prime_NB14_LJ>
4240.93055034722

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25594.299475261

> <r_psp_Prime_NB14_SGB>
-15637.4987765051

> <r_psp_Prime_NBShort_LJ>
-7878.94966896699

> <r_psp_Prime_NBShort_Lipo>
-2174.83747345205

> <r_psp_Prime_NBShort_Elec>
-53069.0494130867

> <r_psp_Prime_NBShort_SGB>
18031.2228701354

> <r_psp_Prime_NBLong_LJ>
-414.825991961377

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.39626069356

> <r_psp_Prime_NBLong_SGB>
-1166.10175080875

> <r_psp_Prime_Self_SGB>
-34745.9743452066

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
441

> <i_lp_mmshare_version>
53156

> <s_epik_input>
bzFbY0hdW2NIXW5jMU4oW0NIM10pYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0180

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0180

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
41.287667

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,44297249-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
29

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-7.69617538361662

> <r_i_glide_ligand_efficiency>
-0.307847015344665

> <r_i_glide_ligand_efficiency_sa>
-0.900150132557865

> <r_i_glide_ligand_efficiency_ln>
-1.82422420168222

> <r_i_glide_gscore>
-7.69617538361662

> <r_i_glide_evdw>
-38.1458892822266

> <r_i_glide_ecoul>
-1.4982225894928

> <r_i_glide_energy>
-39.6441118717194

> <r_i_glide_einternal>
4.03603506088257

> <r_i_glide_emodel>
-55.7692096977206

> <i_i_glide_confnum>
51

> <i_i_glide_posenum>
336

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
44297249

> <s_rge_R1_s_m_title>
44297249

> <s_rge_R1_s_m_entry_id>
15986

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.61

> <s_rge_R1_s_m_smiles>
[*]N(C)c1ncco1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
9

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
61

> <r_rge_R1_r_sd_MW>
98.1032

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
38.06

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.1046

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CNc1ncco1

> <i_rge_R1_i_sd_canvasUID>
9

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CNc1ncco1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
1d1e0af2f8685696681544cf5a944d92c3880cbd519cebe9fc0adb0d

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-39.4577178212057

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.56078128058289

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.34101257524435

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0106115248155447

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.4308860017882

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
25.491781690479

> <r_psp_MMGBSA_dG_Bind_vdW>
-42.2882332796576

> <r_psp_Lig_Strain_Energy>
7.4092487515953

> <r_psp_Lig_Strain_Coulomb>
0.907194701825837

> <r_psp_Lig_Strain_Covalent>
4.34121344335997

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0586604121751071

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.589933838221668

> <r_psp_Lig_Strain_vdW>
2.69211403245605

> <r_psp_Ligand_Energy>
38.9403611584327

> <r_psp_Ligand_Coulomb>
7.12291809152313

> <r_psp_Ligand_Covalent>
31.550682438333

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.88195511278003

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.6096077986398

> <r_psp_Ligand_vdW>
12.7583235399965

> <r_psp_Complex_Energy>
-34095.7683973966

> <r_psp_Complex_Coulomb>
-26456.3536771321

> <r_psp_Complex_Covalent>
4426.29822083499

> <r_psp_Complex_Hbond>
-550.108216607996

> <r_psp_Complex_Lipo>
-2174.83747345205

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5191.66960647075

> <r_psp_Complex_vdW>
-4052.84511058115

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-46.8669665727502

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.4679759824503

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868114916375

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0106115248153174

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.4895464139581

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
26.0817155287032

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-44.9803473121178

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.57830871284823

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.36746306927234

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.35266157601081

> <r_i_glide_lipo>
-4.4201432419975

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.96971334540659

> <r_i_glide_erotb>
0.825709056322714

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2134

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   338.408

> <r_qp_dipole>
     1.573

> <r_qp_SASA>
   595.483

> <r_qp_FOSA>
   265.384

> <r_qp_FISA>
    74.648

> <r_qp_PISA>
   255.451

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1078.123

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0022955

> <r_qp_ACxDN^.5/SA>
   0.0118745

> <r_qp_glob>
   0.8539013

> <r_qp_QPpolrz>
    36.864

> <r_qp_QPlogPC16>
    11.038

> <r_qp_QPlogPoct>
    17.554

> <r_qp_QPlogPw>
    10.369

> <r_qp_QPlogPo/w>
     3.603

> <r_qp_QPlogS>
    -4.616

> <r_qp_CIQPlogS>
    -4.851

> <r_qp_QPlogHERG>
    -5.114

> <r_qp_QPPCaco>
  1940.950

> <r_qp_QPlogBB>
    -0.360

> <r_qp_QPPMDCK>
  1013.117

> <r_qp_QPlogKp>
    -1.611

> <r_qp_IP(eV)>
     8.223

> <r_qp_EA(eV)>
     0.718

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.386

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    68.936

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.200407514690573

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,44386357
                    3D
 Structure written by MMmdl.
 46 48  0  0  1  0            999 V2000
   -3.4196    1.6840   -0.0806 C   0  0  0  0  0  0
   -2.3304    0.8058   -0.0617 C   0  0  0  0  0  0
   -0.9869    1.2522    0.0833 C   0  0  0  0  0  0
   -0.7527    2.6324    0.2132 C   0  0  0  0  0  0
   -1.8347    3.5111    0.1974 C   0  0  0  0  0  0
   -3.1379    3.0434    0.0531 C   0  0  0  0  0  0
   -0.1322    0.0930    0.0557 C   0  0  0  0  0  0
   -0.9714   -1.0190   -0.0893 C   0  0  0  0  0  0
   -2.2710   -0.5622   -0.1731 N   0  0  0  0  0  0
   -0.6126   -2.4156   -0.2366 C   0  0  0  0  0  0
   -1.6171   -3.2883   -0.0148 N   0  0  0  0  0  0
    0.5334   -2.7595   -0.5295 O   0  0  0  0  0  0
   -1.5246   -4.7464   -0.1144 C   0  0  0  0  0  0
   -2.6596   -5.4758    0.6448 C   0  0  0  0  0  0
   -2.5961   -7.0116    0.5303 C   0  0  0  0  0  0
   -2.4826   -7.4815   -0.9287 C   0  0  0  0  0  0
   -1.2767   -6.8336   -1.6277 C   0  0  0  0  0  0
   -1.3136   -5.2944   -1.5518 C   0  0  0  0  0  0
   -4.4354    1.3349   -0.1944 H   0  0  0  0  0  0
    0.2521    3.0131    0.3228 H   0  0  0  0  0  0
   -1.6596    4.5724    0.2968 H   0  0  0  0  0  0
   -3.9523    3.7529    0.0426 H   0  0  0  0  0  0
   -3.0493   -1.1911   -0.3065 H   0  0  0  0  0  0
   -2.5394   -2.9191    0.1618 H   0  0  0  0  0  0
   -0.6191   -5.0285    0.4292 H   0  0  0  0  0  0
   -2.6508   -5.1937    1.6988 H   0  0  0  0  0  0
   -3.6194   -5.1520    0.2387 H   0  0  0  0  0  0
   -1.7391   -7.3804    1.0963 H   0  0  0  0  0  0
   -3.4779   -7.4546    0.9950 H   0  0  0  0  0  0
   -2.3937   -8.5679   -0.9638 H   0  0  0  0  0  0
   -3.3977   -7.2316   -1.4682 H   0  0  0  0  0  0
   -0.3563   -7.1947   -1.1664 H   0  0  0  0  0  0
   -1.2368   -7.1517   -2.6703 H   0  0  0  0  0  0
   -2.1321   -4.9474   -2.1844 H   0  0  0  0  0  0
   -0.3934   -4.8970   -1.9821 H   0  0  0  0  0  0
    3.3833    2.1147   -2.9134 F   0  0  0  0  0  0
    3.8017    0.9049   -2.5413 C   0  0  0  0  0  0
    5.1276    0.8594   -2.6683 F   0  0  0  0  0  0
    3.3384    0.5260   -1.1289 C   0  0  0  0  0  0
    1.9184    0.4743   -1.1010 O   0  0  0  0  0  0
    1.3793    0.1445    0.1707 C   0  0  0  0  0  0
    3.4032    0.2011   -3.2728 H   0  0  0  0  0  0
    3.7493   -0.4487   -0.8585 H   0  0  0  0  0  0
    3.7110    1.2556   -0.4076 H   0  0  0  0  0  0
    1.6773    0.8949    0.9050 H   0  0  0  0  0  0
    1.7919   -0.8027    0.5195 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 42  1  0  0  0
 39 40  1  0  0  0
 39 43  1  0  0  0
 39 44  1  0  0  0
 40 41  1  0  0  0
 41 45  1  0  0  0
 41 46  1  0  0  0
M  END
> <s_m_entry_id>
7867

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34114.1582121306

> <r_psp_Prime_Solv_GB>
-5191.84888367198

> <r_psp_Prime_Coulomb>
-26460.033037971

> <r_psp_Prime_vdW>
-4058.69612826417

> <r_psp_Prime_Covalent>
4413.6352258521

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2170.74133079684

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.221523291188

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.826567636189

> <r_psp_Prime_Bond_SGB>
49970.3518157269

> <r_psp_Prime_Angle_Covalent>
2223.7320052059

> <r_psp_Prime_Angle_SGB>
-21648.7979822545

> <r_psp_Prime_Torsion_Covalent>
1723.07665301001

> <r_psp_Prime_NB14_LJ>
4237.38488371881

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25586.6820215475

> <r_psp_Prime_NB14_SGB>
-15629.0376184881

> <r_psp_Prime_NBShort_LJ>
-7881.46990382042

> <r_psp_Prime_NBShort_Lipo>
-2170.74133079684

> <r_psp_Prime_NBShort_Elec>
-53065.3336337233

> <r_psp_Prime_NBShort_SGB>
18022.0659347377

> <r_psp_Prime_NBLong_LJ>
-414.611108162548

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.61857420483

> <r_psp_Prime_NBLong_SGB>
-1166.08457334097

> <r_psp_Prime_Self_SGB>
-34740.346460053

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
791

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdT1tDSDJdW0NIXShGKUYpYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
31.63284

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,44386357-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2171

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.65934166147908

> <r_i_glide_ligand_efficiency>
-0.319139235894962

> <r_i_glide_ligand_efficiency_sa>
-0.920556850700294

> <r_i_glide_ligand_efficiency_ln>
-1.83323192387907

> <r_i_glide_gscore>
-7.65934166147908

> <r_i_glide_evdw>
-38.4534873962402

> <r_i_glide_ecoul>
-0.331476032733917

> <r_i_glide_energy>
-38.7849634289742

> <r_i_glide_einternal>
3.15568041801453

> <r_i_glide_emodel>
-54.3921823688188

> <i_i_glide_confnum>
161

> <i_i_glide_posenum>
362

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
44386357

> <s_rge_R1_s_m_title>
44386357

> <s_rge_R1_s_m_entry_id>
17786

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.908

> <s_rge_R1_s_m_smiles>
[*]COCC(F)F

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
749

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
908

> <r_rge_R1_r_sd_MW>
96.0759

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
9.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.5636

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
FC(F)COC

> <i_rge_R1_i_sd_canvasUID>
849

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
FC(F)COC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
11ac30f4db72aa70fb62402245bbf21962025b008ec024f943295546

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-35.1919077038474

> <r_psp_MMGBSA_dG_Bind_Coulomb>
5.03128959272726

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.78258838514648

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.12391820800724

> <r_psp_MMGBSA_dG_Bind_Lipo>
-18.7044722736091

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
21.3940976099211

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.5714928099419

> <r_psp_Lig_Strain_Energy>
9.50132204725344

> <r_psp_Lig_Strain_Coulomb>
3.56823320871075

> <r_psp_Lig_Strain_Covalent>
3.78278925325996

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.266653041746956

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.26200631087724

> <r_psp_Lig_Strain_vdW>
1.62164023265851

> <r_psp_Ligand_Energy>
16.2847363070455

> <r_psp_Ligand_Coulomb>
-6.1485136206998

> <r_psp_Ligand_Covalent>
19.4461116455422

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.5122261857471

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-6.69120091931566

> <r_psp_Ligand_vdW>
11.1905653872659

> <r_psp_Complex_Energy>
-34114.1582121306

> <r_psp_Complex_Coulomb>
-26460.033037971

> <r_psp_Complex_Covalent>
4413.6352258521

> <r_psp_Complex_Hbond>
-550.221523291188

> <r_psp_Complex_Lipo>
-2170.74133079684

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5191.84888367198

> <r_psp_Complex_vdW>
-4058.69612826417

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-44.6932297510502

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
1.46305638397462

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.123918208007012

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-18.9711253153514

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
21.1320912990459

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.193133042605

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.46632948766031

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.19949423149046

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.42303836495008

> <r_i_glide_lipo>
-4.39956795247249

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.28883151088391

> <r_i_glide_erotb>
1.00145357659941

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2164

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   336.381

> <r_qp_dipole>
     8.231

> <r_qp_SASA>
   646.441

> <r_qp_FOSA>
   333.783

> <r_qp_FISA>
    49.651

> <r_qp_PISA>
   174.805

> <r_qp_WPSA>
    88.202

> <r_qp_volume>
  1104.886

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0613228

> <r_qp_ACxDN^.5/SA>
   0.0091883

> <r_qp_glob>
   0.7995547

> <r_qp_QPpolrz>
    36.522

> <r_qp_QPlogPC16>
     9.925

> <r_qp_QPlogPoct>
    17.766

> <r_qp_QPlogPw>
     8.796

> <r_qp_QPlogPo/w>
     4.463

> <r_qp_QPlogS>
    -5.954

> <r_qp_CIQPlogS>
    -4.800

> <r_qp_QPlogHERG>
    -5.609

> <r_qp_QPPCaco>
  3350.111

> <r_qp_QPlogBB>
    -0.039

> <r_qp_QPPMDCK>
  5559.625

> <r_qp_QPlogKp>
    -1.339

> <r_qp_IP(eV)>
     8.542

> <r_qp_EA(eV)>
     0.533

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.519

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
    88.202

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    56.807

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0171488458019985

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,44456517
                    3D
 Structure written by MMmdl.
 52 55  0  0  1  0            999 V2000
   -3.2618    1.7011   -0.3076 C   0  0  0  0  0  0
   -2.1922    0.8091   -0.1728 C   0  0  0  0  0  0
   -0.8552    1.2361    0.0857 C   0  0  0  0  0  0
   -0.6230    2.6205    0.2133 C   0  0  0  0  0  0
   -1.6863    3.5112    0.0820 C   0  0  0  0  0  0
   -2.9759    3.0583   -0.1737 C   0  0  0  0  0  0
   -0.0374    0.0407    0.1495 C   0  0  0  0  0  0
   -0.8896   -1.0528   -0.0390 C   0  0  0  0  0  0
   -2.1606   -0.5625   -0.2505 N   0  0  0  0  0  0
   -0.5575   -2.4645   -0.1035 C   0  0  0  0  0  0
   -1.6093   -3.3046   -0.0155 N   0  0  0  0  0  0
    0.6099   -2.8452   -0.2092 O   0  0  0  0  0  0
   -1.5453   -4.7670   -0.0560 C   0  0  0  0  0  0
   -2.8013   -5.4419    0.5472 C   0  0  0  0  0  0
   -2.7637   -6.9819    0.4954 C   0  0  0  0  0  0
   -2.4459   -7.5087   -0.9132 C   0  0  0  0  0  0
   -1.1351   -6.9108   -1.4490 C   0  0  0  0  0  0
   -1.1416   -5.3694   -1.4286 C   0  0  0  0  0  0
   -4.2682    1.3626   -0.5059 H   0  0  0  0  0  0
    0.3615    3.0120    0.4096 H   0  0  0  0  0  0
   -1.5064    4.5719    0.1799 H   0  0  0  0  0  0
   -3.7759    3.7777   -0.2707 H   0  0  0  0  0  0
   -2.9431   -1.1729   -0.4353 H   0  0  0  0  0  0
   -2.5368   -2.9076   -0.0010 H   0  0  0  0  0  0
   -0.7390   -5.0520    0.6250 H   0  0  0  0  0  0
   -2.9427   -5.1205    1.5803 H   0  0  0  0  0  0
   -3.6800   -5.1116   -0.0094 H   0  0  0  0  0  0
   -2.0125   -7.3485    1.1967 H   0  0  0  0  0  0
   -3.7173   -7.3870    0.8360 H   0  0  0  0  0  0
   -2.3787   -8.5973   -0.8961 H   0  0  0  0  0  0
   -3.2654   -7.2634   -1.5905 H   0  0  0  0  0  0
   -0.3006   -7.2749   -0.8476 H   0  0  0  0  0  0
   -0.9529   -7.2663   -2.4639 H   0  0  0  0  0  0
   -1.8495   -5.0265   -2.1849 H   0  0  0  0  0  0
   -0.1580   -5.0076   -1.7310 H   0  0  0  0  0  0
    1.3241    0.0079    0.3662 N   0  0  0  0  0  0
    2.2994    1.0759    0.2074 C   0  0  0  0  0  0
    2.4975    1.5514   -1.2474 C   0  0  0  0  0  0
    3.0943    0.4864   -2.1942 C   0  0  0  0  0  0
    2.1170   -0.5758   -2.7205 C   0  0  0  0  0  0
    2.4023   -0.1763   -4.1270 O   0  0  0  0  0  0
    3.2646    0.9412   -3.6498 C   0  0  0  0  0  0
    1.7763   -0.8954    0.3965 H   0  0  0  0  0  0
    2.0878    1.9024    0.8842 H   0  0  0  0  0  0
    3.2435    0.6585    0.5588 H   0  0  0  0  0  0
    1.5534    1.9223   -1.6494 H   0  0  0  0  0  0
    3.1638    2.4144   -1.2288 H   0  0  0  0  0  0
    4.0074    0.0711   -1.7654 H   0  0  0  0  0  0
    2.4187   -1.6132   -2.5709 H   0  0  0  0  0  0
    1.0570   -0.4022   -2.5296 H   0  0  0  0  0  0
    2.7855    1.8827   -3.9242 H   0  0  0  0  0  0
    4.2653    0.8265   -4.0681 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 39  1  0  0  0
 38 46  1  0  0  0
 38 47  1  0  0  0
 39 42  1  0  0  0
 39 40  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
 41 42  1  0  0  0
 42 51  1  0  0  0
 42 52  1  0  0  0
M  END
> <s_m_entry_id>
7507

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34103.9210797824

> <r_psp_Prime_Solv_GB>
-5188.24803156699

> <r_psp_Prime_Coulomb>
-26456.4453660823

> <r_psp_Prime_vdW>
-4056.2780669492

> <r_psp_Prime_Covalent>
4420.44207644017

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.02500697125

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.114150665243

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.420222258335

> <r_psp_Prime_Bond_SGB>
49972.5209252348

> <r_psp_Prime_Angle_Covalent>
2227.47769446522

> <r_psp_Prime_Angle_SGB>
-21646.0260909451

> <r_psp_Prime_Torsion_Covalent>
1725.54415971662

> <r_psp_Prime_NB14_LJ>
4240.17054405198

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25579.673327618

> <r_psp_Prime_NB14_SGB>
-15627.6013573744

> <r_psp_Prime_NBShort_LJ>
-7881.55835606274

> <r_psp_Prime_NBShort_Lipo>
-2177.02500697125

> <r_psp_Prime_NBShort_Elec>
-53055.67236756

> <r_psp_Prime_NBShort_SGB>
18020.7314765544

> <r_psp_Prime_NBLong_LJ>
-414.890254938438

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.55367385964

> <r_psp_Prime_NBLong_SGB>
-1163.34557678298

> <r_psp_Prime_Self_SGB>
-34744.5274082537

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
431

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIMl0xT1tDSDJdW0NIXTFbQ0gyXVtDSDJdW05IXWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
38.35534

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,44456517-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
35

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.81368236430386

> <r_i_glide_ligand_efficiency>
-0.312547294572154

> <r_i_glide_ligand_efficiency_sa>
-0.913893832378851

> <r_i_glide_ligand_efficiency_ln>
-1.85207687750515

> <r_i_glide_gscore>
-7.81368236430386

> <r_i_glide_evdw>
-41.2884254455566

> <r_i_glide_ecoul>
-1.2345358133316

> <r_i_glide_energy>
-42.5229612588882

> <r_i_glide_einternal>
4.98620223999023

> <r_i_glide_emodel>
-59.155951441122

> <i_i_glide_confnum>
313

> <i_i_glide_posenum>
75

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
44456517

> <s_rge_R1_s_m_title>
44456517

> <s_rge_R1_s_m_entry_id>
15991

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.65

> <s_rge_R1_s_m_smiles>
[*]NCCC1COC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
13

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
65

> <r_rge_R1_r_sd_MW>
101.1469

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
35.25

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.6789

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NCCC1COC1

> <i_rge_R1_i_sd_canvasUID>
13

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NCCC1COC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
41424940887e1089a2848b06a2408b550b5082cc6d8a84d008970683

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-42.2881658792321

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.86652649533789

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.86231335441425

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0165455820617808

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.560932609631

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
27.8383873741623

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.54486192069

> <r_psp_Lig_Strain_Energy>
7.40567309805704

> <r_psp_Lig_Strain_Coulomb>
0.672682216462618

> <r_psp_Lig_Strain_Covalent>
3.86251422252781

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.103491246322658

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.483515612411281

> <r_psp_Lig_Strain_vdW>
3.25050102515523

> <r_psp_Ligand_Energy>
33.6181268306352

> <r_psp_Ligand_Coulomb>
6.33697435600524

> <r_psp_Ligand_Covalent>
26.173237264347

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.93944202413619

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.53463857855786

> <r_psp_Ligand_vdW>
12.5819958129771

> <r_psp_Complex_Energy>
-34103.9210797824

> <r_psp_Complex_Coulomb>
-26456.4453660823

> <r_psp_Complex_Covalent>
4420.44207644017

> <r_psp_Complex_Hbond>
-550.114150665243

> <r_psp_Complex_Lipo>
-2177.02500697125

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.24803156699

> <r_psp_Complex_vdW>
-4056.2780669492

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.6938389772404

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.539208711838

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0165455820615534

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.6644238559484

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.321902986575

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.7953629458498

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.69152663516928

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.53728995275393

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.0235625874467

> <r_i_glide_lipo>
-4.52853063916018

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.01079755028357

> <r_i_glide_erotb>
0.975247469417461

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2043

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   341.452

> <r_qp_dipole>
     4.457

> <r_qp_SASA>
   609.162

> <r_qp_FOSA>
   395.800

> <r_qp_FISA>
    51.877

> <r_qp_PISA>
   161.485

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1120.275

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0177323

> <r_qp_ACxDN^.5/SA>
   0.0104471

> <r_qp_glob>
   0.8563448

> <r_qp_QPpolrz>
    36.369

> <r_qp_QPlogPC16>
    10.612

> <r_qp_QPlogPoct>
    17.013

> <r_qp_QPlogPw>
     8.675

> <r_qp_QPlogPo/w>
     3.579

> <r_qp_QPlogS>
    -3.449

> <r_qp_CIQPlogS>
    -3.550

> <r_qp_QPlogHERG>
    -5.353

> <r_qp_QPPCaco>
   795.887

> <r_qp_QPlogBB>
     0.129

> <r_qp_QPPMDCK>
   427.624

> <r_qp_QPlogKp>
    -3.393

> <r_qp_IP(eV)>
     7.520

> <r_qp_EA(eV)>
     0.279

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.495

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    70.995

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0490514176087939

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,44465907
                    3D
 Structure written by MMmdl.
 52 55  0  0  1  0            999 V2000
   -3.5035    1.6625   -0.2662 C   0  0  0  0  0  0
   -2.3927    0.8192   -0.1533 C   0  0  0  0  0  0
   -1.0542    1.3072   -0.0698 C   0  0  0  0  0  0
   -0.8646    2.7042   -0.0935 C   0  0  0  0  0  0
   -1.9687    3.5468   -0.2041 C   0  0  0  0  0  0
   -3.2582    3.0339   -0.2907 C   0  0  0  0  0  0
   -0.1894    0.1471    0.0291 C   0  0  0  0  0  0
   -1.0129   -0.9850    0.0176 C   0  0  0  0  0  0
   -2.3173   -0.5516   -0.0946 N   0  0  0  0  0  0
   -0.6372   -2.3860    0.1161 C   0  0  0  0  0  0
   -1.6550   -3.2657    0.0117 N   0  0  0  0  0  0
    0.5370   -2.7264    0.2710 O   0  0  0  0  0  0
   -1.5393   -4.7232    0.0950 C   0  0  0  0  0  0
   -1.1782   -5.2718    1.5016 C   0  0  0  0  0  0
   -1.1165   -6.8107    1.5685 C   0  0  0  0  0  0
   -2.3792   -7.4714    0.9925 C   0  0  0  0  0  0
   -2.6487   -6.9969   -0.4445 C   0  0  0  0  0  0
   -2.7403   -5.4615   -0.5445 C   0  0  0  0  0  0
   -4.5108    1.2774   -0.3292 H   0  0  0  0  0  0
    0.1172    3.1423   -0.0215 H   0  0  0  0  0  0
   -1.8214    4.6168   -0.2210 H   0  0  0  0  0  0
   -4.0908    3.7169   -0.3759 H   0  0  0  0  0  0
   -3.0922   -1.1978   -0.1232 H   0  0  0  0  0  0
   -2.5952   -2.9034   -0.0377 H   0  0  0  0  0  0
   -0.6933   -4.9964   -0.5412 H   0  0  0  0  0  0
   -0.2237   -4.8644    1.8373 H   0  0  0  0  0  0
   -1.9321   -4.9347    2.2150 H   0  0  0  0  0  0
   -0.2427   -7.1596    1.0160 H   0  0  0  0  0  0
   -0.9682   -7.1306    2.6007 H   0  0  0  0  0  0
   -2.2730   -8.5568    1.0120 H   0  0  0  0  0  0
   -3.2375   -7.2367    1.6243 H   0  0  0  0  0  0
   -1.8514   -7.3539   -1.0985 H   0  0  0  0  0  0
   -3.5692   -7.4480   -0.8172 H   0  0  0  0  0  0
   -3.6557   -5.1492   -0.0391 H   0  0  0  0  0  0
   -2.8441   -5.1749   -1.5923 H   0  0  0  0  0  0
    4.6357    1.7288    2.5511 C   0  0  0  0  0  0
    3.4540    1.0633    1.8260 C   0  0  1  0  0  0
    3.1473   -0.1731    2.4506 O   0  0  0  0  0  0
    2.2397    1.9885    1.5812 C   0  0  0  0  0  0
    2.0773    1.3281    0.1982 C   0  0  1  0  0  0
    3.5811    1.0080    0.2861 C   0  0  0  0  0  0
    1.1859    0.1752    0.1238 N   0  0  0  0  0  0
    1.8215    1.9974   -0.6228 H   0  0  0  0  0  0
    4.9025    2.6827    2.0945 H   0  0  0  0  0  0
    5.5229    1.0952    2.5248 H   0  0  0  0  0  0
    4.3968    1.9231    3.5974 H   0  0  0  0  0  0
    3.8322   -0.8066    2.2252 H   0  0  0  0  0  0
    1.3865    1.8851    2.2536 H   0  0  0  0  0  0
    2.4835    3.0488    1.4828 H   0  0  0  0  0  0
    4.1786    1.8111   -0.1516 H   0  0  0  0  0  0
    3.8883    0.0607   -0.1598 H   0  0  0  0  0  0
    1.6498   -0.6667    0.4361 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 46  1  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 38 47  1  0  0  0
 39 40  1  0  0  0
 39 48  1  0  0  0
 39 49  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 42 52  1  0  0  0
M  END
> <s_m_entry_id>
7630

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34137.8125273107

> <r_psp_Prime_Solv_GB>
-5184.11614953459

> <r_psp_Prime_Coulomb>
-26514.502497906

> <r_psp_Prime_vdW>
-4055.62317012727

> <r_psp_Prime_Covalent>
4440.0865519425

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.25195822112

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.152769476583

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.203130464972

> <r_psp_Prime_Bond_SGB>
49982.9388580006

> <r_psp_Prime_Angle_Covalent>
2230.09740792015

> <r_psp_Prime_Angle_SGB>
-21667.267989932

> <r_psp_Prime_Torsion_Covalent>
1742.78601355737

> <r_psp_Prime_NB14_LJ>
4242.02060960151

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25461.9112825269

> <r_psp_Prime_NB14_SGB>
-15597.377842684

> <r_psp_Prime_NBShort_LJ>
-7882.71900259284

> <r_psp_Prime_NBShort_Lipo>
-2177.25195822112

> <r_psp_Prime_NBShort_Elec>
-52992.7335603791

> <r_psp_Prime_NBShort_SGB>
18007.4793287397

> <r_psp_Prime_NBLong_LJ>
-414.924777135935

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.3197799462

> <r_psp_Prime_NBLong_SGB>
-1160.31849758757

> <r_psp_Prime_Self_SGB>
-34749.5700060714

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
554

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtOSF1bQ0BIXShbQ0gyXTMpW0NIMl1bQ0BAXTMoW0NIM10pW09IXSljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
53.251862

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,44465907-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
40

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.06273354492963

> <r_i_glide_ligand_efficiency>
-0.322509341797185

> <r_i_glide_ligand_efficiency_sa>
-0.943023035142501

> <r_i_glide_ligand_efficiency_ln>
-1.91110947077508

> <r_i_glide_gscore>
-8.06273354492963

> <r_i_glide_evdw>
-37.0242881774902

> <r_i_glide_ecoul>
-1.19060599803925

> <r_i_glide_energy>
-38.2148941755295

> <r_i_glide_einternal>
3.05696415901184

> <r_i_glide_emodel>
-44.8556597251892

> <i_i_glide_confnum>
175

> <i_i_glide_posenum>
254

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
44465907

> <s_rge_R1_s_m_title>
44465907

> <s_rge_R1_s_m_entry_id>
15994

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.66

> <s_rge_R1_s_m_smiles>
[*]NC(C1)CC1(C)O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
14

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
66

> <r_rge_R1_r_sd_MW>
101.1469

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
46.25

> <i_rge_R1_i_sd_ChiralCenterCount>
2

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.9812

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC1(O)CC(C1)N

> <i_rge_R1_i_sd_canvasUID>
14

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC1(O)CC(C1)N

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
96a029a695e75db0fdf0cdef9bd4c395d23013aac5f4db2feb789f5c

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-41.6176165612051

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.20662996202009

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.53607627795463

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0551643934019239

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.967914850266

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
31.6910334877703

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.6150171211411

> <r_psp_Lig_Strain_Energy>
7.75662060507489

> <r_psp_Lig_Strain_Coulomb>
0.563897559454823

> <r_psp_Lig_Strain_Covalent>
4.53627714606844

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0890185407924922

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.184069958148655

> <r_psp_Lig_Strain_vdW>
2.75149731690778

> <r_psp_Ligand_Energy>
-0.943870015668551

> <r_psp_Ligand_Coulomb>
-50.3800540010234

> <r_psp_Ligand_Covalent>
45.1439498431309

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.75941103337222

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.25540265976844

> <r_psp_Ligand_vdW>
15.3070478353647

> <r_psp_Complex_Energy>
-34137.8125273107

> <r_psp_Complex_Coulomb>
-26514.502497906

> <r_psp_Complex_Covalent>
4440.0865519425

> <r_psp_Complex_Hbond>
-550.152769476583

> <r_psp_Complex_Lipo>
-2177.25195822112

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5184.11614953459

> <r_psp_Complex_vdW>
-4055.62317012727

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.3742371662302

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.77052752151576

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0551643934016965

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.0569333910535

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
31.875103445921

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.3665144380534

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.6647046624482

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.4970569936723

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.86462230433275

> <r_i_glide_lipo>
-4.9727171537611

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.87291730710269

> <r_i_glide_erotb>
0.812706224514551

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1778

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   341.452

> <r_qp_dipole>
     2.289

> <r_qp_SASA>
   659.612

> <r_qp_FOSA>
   409.273

> <r_qp_FISA>
    84.541

> <r_qp_PISA>
   165.798

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1161.917

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0045088

> <r_qp_ACxDN^.5/SA>
   0.0085341

> <r_qp_glob>
   0.8103258

> <r_qp_QPpolrz>
    38.719

> <r_qp_QPlogPC16>
    11.457

> <r_qp_QPlogPoct>
    18.476

> <r_qp_QPlogPw>
     9.502

> <r_qp_QPlogPo/w>
     3.854

> <r_qp_QPlogS>
    -4.630

> <r_qp_CIQPlogS>
    -3.806

> <r_qp_QPlogHERG>
    -6.118

> <r_qp_QPPCaco>
   390.028

> <r_qp_QPlogBB>
    -0.198

> <r_qp_QPPMDCK>
   197.812

> <r_qp_QPlogKp>
    -4.076

> <r_qp_IP(eV)>
     7.337

> <r_qp_EA(eV)>
     0.144

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.725

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    95.885

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    79.650

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000671931555147272

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,44471171
                    3D
 Structure written by MMmdl.
 46 49  0  0  1  0            999 V2000
   -3.2434   -1.7142    0.2383 C   0  0  0  0  0  0
   -2.1967   -0.7886    0.1605 C   0  0  0  0  0  0
   -0.8329   -1.1874    0.0682 C   0  0  0  0  0  0
   -0.5297   -2.5599    0.0554 C   0  0  0  0  0  0
   -1.5713   -3.4828    0.1328 C   0  0  0  0  0  0
   -2.8967   -3.0656    0.2222 C   0  0  0  0  0  0
   -0.0622    0.0231    0.0104 C   0  0  0  0  0  0
   -0.9322    1.1173    0.0575 C   0  0  0  0  0  0
   -2.2075    0.5911    0.1442 N   0  0  0  0  0  0
   -0.6535    2.5364   -0.0532 C   0  0  0  0  0  0
   -1.6611    3.3470    0.3298 N   0  0  0  0  0  0
    0.4353    2.9482   -0.4558 O   0  0  0  0  0  0
   -1.6401    4.8112    0.2996 C   0  0  0  0  0  0
   -1.6222    5.4383   -1.1205 C   0  0  0  0  0  0
   -1.6521    6.9796   -1.1165 C   0  0  0  0  0  0
   -2.7862    7.5413   -0.2440 C   0  0  0  0  0  0
   -2.7106    6.9913    1.1893 C   0  0  0  0  0  0
   -2.7064    5.4501    1.2220 C   0  0  0  0  0  0
   -4.2764   -1.4060    0.3058 H   0  0  0  0  0  0
    0.4935   -2.8995   -0.0113 H   0  0  0  0  0  0
   -1.3470   -4.5394    0.1239 H   0  0  0  0  0  0
   -3.6779   -3.8095    0.2798 H   0  0  0  0  0  0
   -3.0240    1.1838    0.1756 H   0  0  0  0  0  0
   -2.5415    2.9266    0.5875 H   0  0  0  0  0  0
   -0.6891    5.1072    0.7504 H   0  0  0  0  0  0
   -0.7450    5.1036   -1.6756 H   0  0  0  0  0  0
   -2.4961    5.0870   -1.6712 H   0  0  0  0  0  0
   -0.6959    7.3560   -0.7498 H   0  0  0  0  0  0
   -1.7511    7.3501   -2.1376 H   0  0  0  0  0  0
   -2.7376    8.6309   -0.2267 H   0  0  0  0  0  0
   -3.7508    7.2853   -0.6851 H   0  0  0  0  0  0
   -1.8068    7.3658    1.6727 H   0  0  0  0  0  0
   -3.5471    7.3720    1.7770 H   0  0  0  0  0  0
   -3.6939    5.1076    0.9082 H   0  0  0  0  0  0
   -2.5666    5.1122    2.2500 H   0  0  0  0  0  0
    4.6426    0.9070    0.8911 N   0  0  0  0  0  0
    3.4972    0.4629    0.3000 C   0  0  0  0  0  0
    3.3843   -0.2677   -0.8895 C   0  0  0  0  0  0
    2.0417   -0.5120   -1.1309 C   0  0  0  0  0  0
    1.3082    0.0522   -0.1162 N   0  0  0  0  0  0
    2.1969    0.6410    0.7531 C   0  0  0  0  0  0
    5.5502    0.7291    0.4861 H   0  0  0  0  0  0
    4.6224    1.4443    1.7458 H   0  0  0  0  0  0
    4.2051   -0.5863   -1.5151 H   0  0  0  0  0  0
    1.5481   -1.0355   -1.9370 H   0  0  0  0  0  0
    1.8282    1.1483    1.6324 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 37 41  2  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 44  1  0  0  0
 39 40  1  0  0  0
 39 45  1  0  0  0
 40 41  1  0  0  0
 41 46  1  0  0  0
M  END
> <s_m_entry_id>
7289

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34181.0306443603

> <r_psp_Prime_Solv_GB>
-5186.08869865201

> <r_psp_Prime_Coulomb>
-26534.9044085481

> <r_psp_Prime_vdW>
-4061.9446677368

> <r_psp_Prime_Covalent>
4418.45674454908

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2169.33033956465

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.966740420299

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.445212638647

> <r_psp_Prime_Bond_SGB>
50003.9299493555

> <r_psp_Prime_Angle_Covalent>
2224.45568752946

> <r_psp_Prime_Angle_SGB>
-21680.6008700559

> <r_psp_Prime_Torsion_Covalent>
1726.55584438097

> <r_psp_Prime_NB14_LJ>
4236.42968569035

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25476.4699040229

> <r_psp_Prime_NB14_SGB>
-15605.0343513657

> <r_psp_Prime_NBShort_LJ>
-7883.35317966999

> <r_psp_Prime_NBShort_Lipo>
-2169.33033956465

> <r_psp_Prime_NBShort_Elec>
-53029.6068150599

> <r_psp_Prime_NBShort_SGB>
18017.2317644442

> <r_psp_Prime_NBLong_LJ>
-415.021173757166

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.23250248891

> <r_psp_Prime_NBLong_SGB>
-1160.70477398168

> <r_psp_Prime_Self_SGB>
-34760.9104170485

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
213

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1uKFtjSF0zKVtjSF1bY0hdYzNbTkgyXSljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
0.999992697323056

> <r_epik_Ionization_Penalty>
  0.0361

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0361

> <r_epik_State_Penalty>
  0.0334

> <r_epik_Charging_Adjusted_Penalty>
0.0333614855280501

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
28.250962

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,44471171-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1364

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.77748325416037

> <r_i_glide_ligand_efficiency>
-0.365728468923349

> <r_i_glide_ligand_efficiency_sa>
-1.05494345319022

> <r_i_glide_ligand_efficiency_ln>
-2.10085451518211

> <r_i_glide_gscore>
-8.81088325416037

> <r_i_glide_evdw>
-44.609001159668

> <r_i_glide_ecoul>
-3.40226078033447

> <r_i_glide_energy>
-48.0112619400024

> <r_i_glide_einternal>
3.29622673988342

> <r_i_glide_emodel>
-68.8179796148512

> <i_i_glide_confnum>
5

> <i_i_glide_posenum>
277

> <r_i_glide_eff_state_penalty>
0.0334

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
44471171

> <s_rge_R1_s_m_title>
44471171

> <s_rge_R1_s_m_entry_id>
17103

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.580

> <s_rge_R1_s_m_smiles>
[*]n(c1)ccc1N

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
459

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
580

> <r_rge_R1_r_sd_MW>
82.1038

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
41.81

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.4758

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Nc1cc[nH]c1

> <i_rge_R1_i_sd_canvasUID>
524

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Nc1cc[nH]c1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
6eb558dcbb2436322fd75e910439aa4a9f8611fe8f417b8bfcdf53d9

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-40.6161999557589

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-7.89445861066633

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.83141384955525

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.869135337118109

> <r_psp_MMGBSA_dG_Bind_Lipo>
-17.9798623794291

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
32.1781619941812

> <r_psp_MMGBSA_dG_Bind_vdW>
-48.8823194721876

> <r_psp_Lig_Strain_Energy>
3.46777299120598

> <r_psp_Lig_Strain_Coulomb>
0.962743708615122

> <r_psp_Lig_Strain_Covalent>
2.83161471766947

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.00402034531861717

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.373024760532815

> <r_psp_Lig_Strain_vdW>
0.0504596707728737

> <r_psp_Ligand_Energy>
-45.163403670773

> <r_psp_Ligand_Coulomb>
-68.0941359944305

> <r_psp_Ligand_Covalent>
25.2188048781192

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-0.8258448477382

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.7150802835971

> <r_psp_Ligand_vdW>
10.2528525768736

> <r_psp_Complex_Energy>
-34181.0306443603

> <r_psp_Complex_Coulomb>
-26534.9044085481

> <r_psp_Complex_Covalent>
4418.45674454908

> <r_psp_Complex_Hbond>
-550.966740420299

> <r_psp_Complex_Lipo>
-2169.33033956465

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5186.08869865201

> <r_psp_Complex_vdW>
-4061.9446677368

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-44.0839729469153

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-8.85720231931919

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.869135337117882

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-17.9758420341054

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
32.5511867547166

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.932779142965

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.69234166482329

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.53851249723493

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.72132040538512

> <r_i_glide_lipo>
-3.9818588102529

> <r_i_glide_hbond>
-0.32

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.48784529338411

> <r_i_glide_erotb>
0.719610024510208

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
599

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   322.409

> <r_qp_dipole>
     7.263

> <r_qp_SASA>
   629.397

> <r_qp_FOSA>
   239.805

> <r_qp_FISA>
   112.465

> <r_qp_PISA>
   277.127

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1081.489

> <r_qp_donorHB>
     3.500

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0487806

> <r_qp_ACxDN^.5/SA>
   0.0104035

> <r_qp_glob>
   0.8095713

> <r_qp_QPpolrz>
    37.847

> <r_qp_QPlogPC16>
    11.770

> <r_qp_QPlogPoct>
    20.002

> <r_qp_QPlogPw>
    11.796

> <r_qp_QPlogPo/w>
     3.077

> <r_qp_QPlogS>
    -4.238

> <r_qp_CIQPlogS>
    -3.835

> <r_qp_QPlogHERG>
    -6.661

> <r_qp_QPPCaco>
   211.980

> <r_qp_QPlogBB>
    -0.363

> <r_qp_QPPMDCK>
   102.337

> <r_qp_QPlogKp>
    -4.391

> <r_qp_IP(eV)>
     6.978

> <r_qp_EA(eV)>
     0.746

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.498

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    86.600

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    76.578

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.000758124720078445

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,44471171
                    3D
 Structure written by MMmdl.
 46 49  0  0  1  0            999 V2000
   -3.2828    1.7059    0.2406 C   0  0  0  0  0  0
   -2.2274    0.7917    0.1475 C   0  0  0  0  0  0
   -0.8634    1.1963    0.0979 C   0  0  0  0  0  0
   -0.5741    2.5714    0.1561 C   0  0  0  0  0  0
   -1.6219    3.4854    0.2516 C   0  0  0  0  0  0
   -2.9459    3.0583    0.2913 C   0  0  0  0  0  0
   -0.0616    0.0024   -0.0039 C   0  0  0  0  0  0
   -0.9451   -1.0870    0.0114 C   0  0  0  0  0  0
   -2.2274   -0.5813    0.0817 N   0  0  0  0  0  0
   -0.6649   -2.5026   -0.1336 C   0  0  0  0  0  0
   -1.6430   -3.3228    0.3025 N   0  0  0  0  0  0
    0.3990   -2.9044   -0.6066 O   0  0  0  0  0  0
   -1.6197   -4.7865    0.2565 C   0  0  0  0  0  0
   -2.6263   -5.4375    1.2362 C   0  0  0  0  0  0
   -2.6335   -6.9779    1.1849 C   0  0  0  0  0  0
   -2.7959   -7.5113   -0.2474 C   0  0  0  0  0  0
   -1.7144   -6.9409   -1.1787 C   0  0  0  0  0  0
   -1.6858   -5.3996   -1.1684 C   0  0  0  0  0  0
   -4.3146    1.3881    0.2735 H   0  0  0  0  0  0
    0.4469    2.9223    0.1294 H   0  0  0  0  0  0
   -1.4033    4.5423    0.2953 H   0  0  0  0  0  0
   -3.7330    3.7946    0.3648 H   0  0  0  0  0  0
   -3.0378   -1.1834    0.0762 H   0  0  0  0  0  0
   -2.5053   -2.9083    0.6234 H   0  0  0  0  0  0
   -0.6421   -5.0841    0.6452 H   0  0  0  0  0  0
   -2.4223   -5.1130    2.2578 H   0  0  0  0  0  0
   -3.6318   -5.0920    0.9899 H   0  0  0  0  0  0
   -1.7018   -7.3571    1.6077 H   0  0  0  0  0  0
   -3.4325   -7.3660    1.8179 H   0  0  0  0  0  0
   -2.7490   -8.6010   -0.2460 H   0  0  0  0  0  0
   -3.7842   -7.2483   -0.6278 H   0  0  0  0  0  0
   -0.7384   -7.3212   -0.8730 H   0  0  0  0  0  0
   -1.8732   -7.3011   -2.1958 H   0  0  0  0  0  0
   -2.5918   -5.0442   -1.6617 H   0  0  0  0  0  0
   -0.8438   -5.0578   -1.7717 H   0  0  0  0  0  0
    1.9583    1.5841   -1.9115 N   0  0  0  0  0  0
    2.2804    0.6902   -0.9309 C   0  0  0  0  0  0
    3.5767    0.2919   -0.5707 C   0  0  0  0  0  0
    3.4889   -0.6308    0.4552 C   0  0  0  0  0  0
    2.1609   -0.8024    0.7294 N   0  0  0  0  0  0
    1.4005   -0.0130   -0.0997 C   0  0  0  0  0  0
    1.7900   -1.4225    1.4349 H   0  0  0  0  0  0
    2.6677    2.0406   -2.4663 H   0  0  0  0  0  0
    0.9974    1.8133   -2.1213 H   0  0  0  0  0  0
    4.4927    0.6450   -1.0213 H   0  0  0  0  0  0
    4.2412   -1.1749    1.0070 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 41  2  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 45  1  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
M  END
> <s_m_entry_id>
7200

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34132.9669786733

> <r_psp_Prime_Solv_GB>
-5190.92987243883

> <r_psp_Prime_Coulomb>
-26483.4500475405

> <r_psp_Prime_vdW>
-4059.47017764106

> <r_psp_Prime_Covalent>
4419.26618547422

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2171.90418232378

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.226350215795

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.076031289754

> <r_psp_Prime_Bond_SGB>
49999.3996999452

> <r_psp_Prime_Angle_Covalent>
2225.97260675359

> <r_psp_Prime_Angle_SGB>
-21663.8798387503

> <r_psp_Prime_Torsion_Covalent>
1725.21754743087

> <r_psp_Prime_NB14_LJ>
4236.50459884376

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25591.8154778302

> <r_psp_Prime_NB14_SGB>
-15636.573754668

> <r_psp_Prime_NBShort_LJ>
-7881.12923593804

> <r_psp_Prime_NBShort_Lipo>
-2171.90418232378

> <r_psp_Prime_NBShort_Elec>
-53095.2532505849

> <r_psp_Prime_NBShort_SGB>
18036.0988082323

> <r_psp_Prime_NBLong_LJ>
-414.845540546786

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.98772521419

> <r_psp_Prime_NBLong_SGB>
-1165.16916257025

> <r_psp_Prime_Self_SGB>
-34760.8056246279

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
124

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W05IMl1jMVtjSF1bY0hdW25IXWMxLWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0034

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0034

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.865469

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,44471171-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1365

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-7.78969930594922

> <r_i_glide_ligand_efficiency>
-0.324570804414551

> <r_i_glide_ligand_efficiency_sa>
-0.936224205410642

> <r_i_glide_ligand_efficiency_ln>
-1.86443248992331

> <r_i_glide_gscore>
-7.78969930594922

> <r_i_glide_evdw>
-44.9538536071777

> <r_i_glide_ecoul>
-0.474995821714401

> <r_i_glide_energy>
-45.4288494288921

> <r_i_glide_einternal>
1.09038853645325

> <r_i_glide_emodel>
-65.8285981497881

> <i_i_glide_confnum>
42

> <i_i_glide_posenum>
248

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
44471171

> <s_rge_R1_s_m_title>
44471171

> <s_rge_R1_s_m_entry_id>
17104

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.580

> <s_rge_R1_s_m_smiles>
[*]c1c(N)cc[nH]1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
459

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
580

> <r_rge_R1_r_sd_MW>
82.1038

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
41.81

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.4758

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Nc1cc[nH]c1

> <i_rge_R1_i_sd_canvasUID>
524

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Nc1cc[nH]c1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
a301c4fab8193517087f1c8b1c7bde8faa136c2b12b2a14b12ffe8bd

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-40.6681830431407

> <r_psp_MMGBSA_dG_Bind_Coulomb>
3.20426485374264

> <r_psp_MMGBSA_dG_Bind_Covalent>
0.696792230071878

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.128745132613631

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.2499417007507

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
23.545756725126

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.7363100186221

> <r_psp_Lig_Strain_Energy>
2.40240563929305

> <r_psp_Lig_Strain_Coulomb>
0.614337780510304

> <r_psp_Lig_Strain_Covalent>
0.696993098183651

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0414885866089139

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.499431778673454

> <r_psp_Lig_Strain_vdW>
1.54901795266362

> <r_psp_Ligand_Energy>
2.95224510366219

> <r_psp_Ligand_Coulomb>
-27.7384984512113

> <r_psp_Ligand_Covalent>
28.1628674227377

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.12960828555043

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-7.92384880136464

> <r_psp_Ligand_vdW>
11.5813332190508

> <r_psp_Complex_Energy>
-34132.9669786733

> <r_psp_Complex_Coulomb>
-26483.4500475405

> <r_psp_Complex_Covalent>
4419.26618547422

> <r_psp_Complex_Hbond>
-550.226350215795

> <r_psp_Complex_Lipo>
-2171.90418232378

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.92987243883

> <r_psp_Complex_vdW>
-4059.47017764106

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-43.0705886823853

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
2.58992707319339

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.128745132613403

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.2914302873546

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
24.0451885038019

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.2853279712904

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.69450762679753

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.5417614401963

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.73376234354403

> <r_i_glide_lipo>
-3.98119825642011

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.20916902042328

> <r_i_glide_erotb>
0.719610024510208

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2060

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   322.409

> <r_qp_dipole>
     7.053

> <r_qp_SASA>
   622.413

> <r_qp_FOSA>
   239.785

> <r_qp_FISA>
   112.439

> <r_qp_PISA>
   270.188

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1069.654

> <r_qp_donorHB>
     4.500

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0465070

> <r_qp_ACxDN^.5/SA>
   0.0119288

> <r_qp_glob>
   0.8126723

> <r_qp_QPpolrz>
    37.308

> <r_qp_QPlogPC16>
    11.833

> <r_qp_QPlogPoct>
    21.234

> <r_qp_QPlogPw>
    13.196

> <r_qp_QPlogPo/w>
     2.760

> <r_qp_QPlogS>
    -3.857

> <r_qp_CIQPlogS>
    -3.696

> <r_qp_QPlogHERG>
    -6.578

> <r_qp_QPPCaco>
   212.099

> <r_qp_QPlogBB>
    -0.354

> <r_qp_QPPMDCK>
   102.400

> <r_qp_QPlogKp>
    -4.415

> <r_qp_IP(eV)>
     7.079

> <r_qp_EA(eV)>
     0.433

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.345

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    84.745

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    84.011

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00172685348298687

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,44471171
                    3D
 Structure written by MMmdl.
 46 49  0  0  1  0            999 V2000
   -3.2980   -1.7062    0.1151 C   0  0  0  0  0  0
   -2.2419   -0.7911    0.0395 C   0  0  0  0  0  0
   -0.8761   -1.1938    0.0299 C   0  0  0  0  0  0
   -0.5864   -2.5682    0.1093 C   0  0  0  0  0  0
   -1.6353   -3.4826    0.1886 C   0  0  0  0  0  0
   -2.9606   -3.0574    0.1896 C   0  0  0  0  0  0
   -0.0735    0.0014   -0.0655 C   0  0  0  0  0  0
   -0.9596    1.0874   -0.0833 C   0  0  0  0  0  0
   -2.2426    0.5812   -0.0411 N   0  0  0  0  0  0
   -0.6813    2.5006   -0.2384 C   0  0  0  0  0  0
   -1.6278    3.3199    0.2628 N   0  0  0  0  0  0
    0.3540    2.9003   -0.7725 O   0  0  0  0  0  0
   -1.5959    4.7836    0.2367 C   0  0  0  0  0  0
   -1.7651    5.4189   -1.1694 C   0  0  0  0  0  0
   -1.7807    6.9604   -1.1541 C   0  0  0  0  0  0
   -2.7806    7.5260   -0.1329 C   0  0  0  0  0  0
   -2.5152    6.9669    1.2741 C   0  0  0  0  0  0
   -2.5205    5.4258    1.2992 C   0  0  0  0  0  0
   -4.3309   -1.3900    0.1177 H   0  0  0  0  0  0
    0.4347   -2.9190    0.1126 H   0  0  0  0  0  0
   -1.4169   -4.5387    0.2506 H   0  0  0  0  0  0
   -3.7485   -3.7939    0.2504 H   0  0  0  0  0  0
   -3.0530    1.1825   -0.0748 H   0  0  0  0  0  0
   -2.4720    2.9055    0.6289 H   0  0  0  0  0  0
   -0.5897    5.0690    0.5551 H   0  0  0  0  0  0
   -0.9742    5.0800   -1.8397 H   0  0  0  0  0  0
   -2.7088    5.0778   -1.5980 H   0  0  0  0  0  0
   -0.7801    7.3274   -0.9199 H   0  0  0  0  0  0
   -2.0149    7.3379   -2.1502 H   0  0  0  0  0  0
   -2.7198    8.6149   -0.1178 H   0  0  0  0  0  0
   -3.7983    7.2803   -0.4401 H   0  0  0  0  0  0
   -1.5503    7.3304    1.6311 H   0  0  0  0  0  0
   -3.2596    7.3509    1.9727 H   0  0  0  0  0  0
   -3.5448    5.0930    1.1232 H   0  0  0  0  0  0
   -2.2438    5.0815    2.2969 H   0  0  0  0  0  0
    4.7924    1.0512    0.5116 N   0  0  0  0  0  0
    3.6172    0.4825    0.1186 C   0  0  0  0  0  0
    2.3210    0.8557    0.5032 C   0  0  0  0  0  0
    1.3870    0.0328   -0.1198 C   0  0  0  0  0  0
    2.1145   -0.8461   -0.8813 N   0  0  0  0  0  0
    3.4530   -0.5876   -0.7467 C   0  0  0  0  0  0
    1.7195   -1.5739   -1.4594 H   0  0  0  0  0  0
    4.8132    1.8391    1.1429 H   0  0  0  0  0  0
    5.6824    0.7166    0.1718 H   0  0  0  0  0  0
    2.0821    1.6641    1.1784 H   0  0  0  0  0  0
    4.1749   -1.1867   -1.2815 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 41  2  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 45  1  0  0  0
 39 40  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 41 46  1  0  0  0
M  END
> <s_m_entry_id>
7165

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34157.6897936444

> <r_psp_Prime_Solv_GB>
-5185.33979549533

> <r_psp_Prime_Coulomb>
-26513.0599474282

> <r_psp_Prime_vdW>
-4061.25106681499

> <r_psp_Prime_Covalent>
4421.14110295099

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2171.93749312445

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.990059744876

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.662298595115

> <r_psp_Prime_Bond_SGB>
49991.3067409889

> <r_psp_Prime_Angle_Covalent>
2225.06700232719

> <r_psp_Prime_Angle_SGB>
-21668.635580879

> <r_psp_Prime_Torsion_Covalent>
1728.41180202869

> <r_psp_Prime_NB14_LJ>
4236.20407490875

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25498.6574199199

> <r_psp_Prime_NB14_SGB>
-15607.7556436593

> <r_psp_Prime_NBShort_LJ>
-7882.74877888477

> <r_psp_Prime_NBShort_Lipo>
-2171.93749312445

> <r_psp_Prime_NBShort_Elec>
-53029.9258316492

> <r_psp_Prime_NBShort_SGB>
18015.8372653349

> <r_psp_Prime_NBLong_LJ>
-414.706362838963

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.20846430112

> <r_psp_Prime_NBLong_SGB>
-1161.04069401092

> <r_psp_Prime_Self_SGB>
-34755.0518832698

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
89

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKFtuSF1bY0hdMylbY0hdYzNbTkgyXSljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0038

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0038

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
32.690063

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,44471171-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1363

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.97434860392039

> <r_i_glide_ligand_efficiency>
-0.373931191830016

> <r_i_glide_ligand_efficiency_sa>
-1.07860420034014

> <r_i_glide_ligand_efficiency_ln>
-2.14797342694194

> <r_i_glide_gscore>
-8.97434860392039

> <r_i_glide_evdw>
-43.6497077941895

> <r_i_glide_ecoul>
-2.31629014015198

> <r_i_glide_energy>
-45.9659979343414

> <r_i_glide_einternal>
1.93281280994415

> <r_i_glide_emodel>
-68.1123110552941

> <i_i_glide_confnum>
37

> <i_i_glide_posenum>
64

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
44471171

> <s_rge_R1_s_m_title>
44471171

> <s_rge_R1_s_m_entry_id>
17102

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.580

> <s_rge_R1_s_m_smiles>
[*]c1cc(N)c[nH]1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
459

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
580

> <r_rge_R1_r_sd_MW>
82.1038

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
41.81

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.4758

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Nc1cc[nH]c1

> <i_rge_R1_i_sd_canvasUID>
524

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Nc1cc[nH]c1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
e88f622b11fd17ad10a92622203120b2f9e1f30585350b1197071f9e

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-40.9603019387141

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-9.35010269175473

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.52200595555223

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.892454661694956

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.3381258973277

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
34.1600633064681

> <r_psp_MMGBSA_dG_Bind_vdW>
-48.0616879498666

> <r_psp_Lig_Strain_Energy>
4.6916436544042

> <r_psp_Lig_Strain_Coulomb>
-0.993050388384432

> <r_psp_Lig_Strain_Covalent>
3.52220682366443

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.015947645623505

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.956639932604475

> <r_psp_Lig_Strain_vdW>
1.1898996408962

> <r_psp_Ligand_Energy>
-21.4784509719207

> <r_psp_Ligand_Coulomb>
-44.7940307934681

> <r_psp_Ligand_Covalent>
27.2125711740246

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.07473488964008

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.9480784392068

> <r_psp_Ligand_vdW>
10.1258219763697

> <r_psp_Complex_Energy>
-34157.6897936444

> <r_psp_Complex_Coulomb>
-26513.0599474282

> <r_psp_Complex_Covalent>
4421.14110295099

> <r_psp_Complex_Hbond>
-550.990059744876

> <r_psp_Complex_Lipo>
-2171.93749312445

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5185.33979549533

> <r_psp_Complex_vdW>
-4061.25106681499

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-45.6519455930611

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-8.35705230341046

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.892454661694728

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.3540735429465

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
33.203423373865

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.2515875907675

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.70667924744642

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.56001887116963

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.80367979971741

> <r_i_glide_lipo>
-4.77378368130643

> <r_i_glide_hbond>
-0.247773035837435

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.14247300055446

> <r_i_glide_erotb>
0.719610024510208

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
336

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   322.409

> <r_qp_dipole>
     5.135

> <r_qp_SASA>
   624.601

> <r_qp_FOSA>
   237.343

> <r_qp_FISA>
   126.893

> <r_qp_PISA>
   260.366

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1072.766

> <r_qp_donorHB>
     4.500

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0245761

> <r_qp_ACxDN^.5/SA>
   0.0118870

> <r_qp_glob>
   0.8113945

> <r_qp_QPpolrz>
    37.338

> <r_qp_QPlogPC16>
    11.895

> <r_qp_QPlogPoct>
    20.996

> <r_qp_QPlogPw>
    13.233

> <r_qp_QPlogPo/w>
     2.667

> <r_qp_QPlogS>
    -3.894

> <r_qp_CIQPlogS>
    -3.696

> <r_qp_QPlogHERG>
    -6.552

> <r_qp_QPPCaco>
   154.695

> <r_qp_QPlogBB>
    -0.504

> <r_qp_QPPMDCK>
    72.803

> <r_qp_QPlogKp>
    -4.716

> <r_qp_IP(eV)>
     7.117

> <r_qp_EA(eV)>
     0.449

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.352

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    81.747

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    86.281

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.000792456828949703

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,44471171
                    3D
 Structure written by MMmdl.
 46 49  0  0  1  0            999 V2000
   -3.3064    1.7160    0.2638 C   0  0  0  0  0  0
   -2.2490    0.8063    0.1524 C   0  0  0  0  0  0
   -0.8862    1.2155    0.1016 C   0  0  0  0  0  0
   -0.6004    2.5908    0.1754 C   0  0  0  0  0  0
   -1.6504    3.5003    0.2874 C   0  0  0  0  0  0
   -2.9730    3.0687    0.3298 C   0  0  0  0  0  0
   -0.0820    0.0247   -0.0172 C   0  0  0  0  0  0
   -0.9621   -1.0668   -0.0095 C   0  0  0  0  0  0
   -2.2458   -0.5658    0.0689 N   0  0  0  0  0  0
   -0.6765   -2.4798   -0.1652 C   0  0  0  0  0  0
   -1.6432   -3.3063    0.2840 N   0  0  0  0  0  0
    0.3826   -2.8740   -0.6552 O   0  0  0  0  0  0
   -1.6093   -4.7697    0.2422 C   0  0  0  0  0  0
   -2.6004   -5.4252    1.2349 C   0  0  0  0  0  0
   -2.5945   -6.9661    1.1914 C   0  0  0  0  0  0
   -2.7650   -7.5083   -0.2366 C   0  0  0  0  0  0
   -1.6999   -6.9301   -1.1824 C   0  0  0  0  0  0
   -1.6865   -5.3887   -1.1792 C   0  0  0  0  0  0
   -4.3371    1.3948    0.2999 H   0  0  0  0  0  0
    0.4195    2.9452    0.1474 H   0  0  0  0  0  0
   -1.4345    4.5573    0.3434 H   0  0  0  0  0  0
   -3.7617    3.8015    0.4181 H   0  0  0  0  0  0
   -3.0546   -1.1700    0.0599 H   0  0  0  0  0  0
   -2.5055   -2.8969    0.6114 H   0  0  0  0  0  0
   -0.6254   -5.0579    0.6214 H   0  0  0  0  0  0
   -2.3889   -5.0935    2.2526 H   0  0  0  0  0  0
   -3.6113   -5.0898    0.9972 H   0  0  0  0  0  0
   -1.6562   -7.3354    1.6080 H   0  0  0  0  0  0
   -3.3847   -7.3576    1.8335 H   0  0  0  0  0  0
   -2.7051   -8.5974   -0.2305 H   0  0  0  0  0  0
   -3.7603   -7.2592   -0.6076 H   0  0  0  0  0  0
   -0.7163   -7.2989   -0.8869 H   0  0  0  0  0  0
   -1.8666   -7.2959   -2.1964 H   0  0  0  0  0  0
   -2.6015   -5.0439   -1.6631 H   0  0  0  0  0  0
   -0.8552   -5.0414   -1.7939 H   0  0  0  0  0  0
    1.8151    1.5816   -1.9922 N   0  0  0  0  0  0
    2.2045    0.7251   -1.0022 C   0  0  0  0  0  0
    1.3804    0.0045   -0.1067 C   0  0  0  0  0  0
    2.2192   -0.7451    0.7122 C   0  0  0  0  0  0
    3.5135   -0.5056    0.3461 N   0  0  0  0  0  0
    3.5155    0.3867   -0.6902 C   0  0  0  0  0  0
    4.3318   -0.9190    0.7699 H   0  0  0  0  0  0
    0.8400    1.7737   -2.1714 H   0  0  0  0  0  0
    2.4875    2.0462   -2.5851 H   0  0  0  0  0  0
    2.0011   -1.4282    1.5197 H   0  0  0  0  0  0
    4.4517    0.7043   -1.1246 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 41  2  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 39 45  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 41 46  1  0  0  0
M  END
> <s_m_entry_id>
7127

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34143.2165876038

> <r_psp_Prime_Solv_GB>
-5188.28533570531

> <r_psp_Prime_Coulomb>
-26499.1342842637

> <r_psp_Prime_vdW>
-4059.99974044943

> <r_psp_Prime_Covalent>
4424.21373103552

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2172.89164894794

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.86677528539

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.410490274083

> <r_psp_Prime_Bond_SGB>
49997.9497645661

> <r_psp_Prime_Angle_Covalent>
2227.69051168284

> <r_psp_Prime_Angle_SGB>
-21666.9256056384

> <r_psp_Prime_Torsion_Covalent>
1729.1127290786

> <r_psp_Prime_NB14_LJ>
4235.84084024105

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25571.7749800537

> <r_psp_Prime_NB14_SGB>
-15630.4489129868

> <r_psp_Prime_NBShort_LJ>
-7880.7520552904

> <r_psp_Prime_NBShort_Lipo>
-2172.89164894794

> <r_psp_Prime_NBShort_Elec>
-53087.5594942787

> <r_psp_Prime_NBShort_SGB>
18036.4330996116

> <r_psp_Prime_NBLong_LJ>
-415.088525400072

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.65022996128

> <r_psp_Prime_NBLong_SGB>
-1165.67875793553

> <r_psp_Prime_Self_SGB>
-34759.6149233223

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
51

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKGMzW05IMl0pW2NIXVtuSF1bY0hdMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0034

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0034

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.659412

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,44471171-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1362

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-9.20216476182095

> <r_i_glide_ligand_efficiency>
-0.38342353174254

> <r_i_glide_ligand_efficiency_sa>
-1.10598484663123

> <r_i_glide_ligand_efficiency_ln>
-2.20250028732986

> <r_i_glide_gscore>
-9.20216476182095

> <r_i_glide_evdw>
-42.1058540344238

> <r_i_glide_ecoul>
-2.26112818717957

> <r_i_glide_energy>
-44.3669822216034

> <r_i_glide_einternal>
5.27369976043701

> <r_i_glide_emodel>
-66.7853591932395

> <i_i_glide_confnum>
44

> <i_i_glide_posenum>
354

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
44471171

> <s_rge_R1_s_m_title>
44471171

> <s_rge_R1_s_m_entry_id>
17101

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.580

> <s_rge_R1_s_m_smiles>
[*]c1c(N)c[nH]c1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
459

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
580

> <r_rge_R1_r_sd_MW>
82.1038

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
41.81

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.4758

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Nc1cc[nH]c1

> <i_rge_R1_i_sd_canvasUID>
524

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Nc1cc[nH]c1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
b04a76d41ea6d97228b855258e26c6d6d2b31c8aed9685b537fc9de3

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-41.3666788804403

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-8.49968734716458

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.11549885957993

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.769170202208556

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.0069420174787

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
29.9610298147745

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.1674079878435

> <r_psp_Lig_Strain_Energy>
4.51462256492258

> <r_psp_Lig_Strain_Coulomb>
0.341534915019636

> <r_psp_Lig_Strain_Covalent>
6.11569972769246

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.000854927703435537

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.738755829173812

> <r_psp_Lig_Strain_vdW>
-1.20471117631922

> <r_psp_Ligand_Energy>
-6.59886798953079

> <r_psp_Ligand_Coulomb>
-31.7187829734967

> <r_psp_Ligand_Covalent>
27.6917063545298

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.3600745929797

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.6945851574907

> <r_psp_Ligand_vdW>
10.4828683799065

> <r_psp_Complex_Energy>
-34143.2165876038

> <r_psp_Complex_Coulomb>
-26499.1342842637

> <r_psp_Complex_Covalent>
4424.21373103552

> <r_psp_Complex_Hbond>
-550.86677528539

> <r_psp_Complex_Lipo>
-2172.89164894794

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.28533570531

> <r_psp_Complex_vdW>
-4059.99974044943

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-45.8813014453117

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-8.84122226222462

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.769170202208329

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.0077969451772

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
30.6997856439502

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-45.962696811529

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.72361162001835

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.58541743002752

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.90094444929526

> <r_i_glide_lipo>
-4.99854120520446

> <r_i_glide_hbond>
-0.32

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.15877165132857

> <r_i_glide_erotb>
0.719610024510208

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
163

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   322.409

> <r_qp_dipole>
     3.815

> <r_qp_SASA>
   619.070

> <r_qp_FOSA>
   239.755

> <r_qp_FISA>
   126.250

> <r_qp_PISA>
   253.065

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1066.186

> <r_qp_donorHB>
     4.500

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0136526

> <r_qp_ACxDN^.5/SA>
   0.0137065

> <r_qp_glob>
   0.8152937

> <r_qp_QPpolrz>
    37.005

> <r_qp_QPlogPC16>
    11.777

> <r_qp_QPlogPoct>
    20.997

> <r_qp_QPlogPw>
    13.658

> <r_qp_QPlogPo/w>
     2.457

> <r_qp_QPlogS>
    -3.709

> <r_qp_CIQPlogS>
    -3.545

> <r_qp_QPlogHERG>
    -6.454

> <r_qp_QPPCaco>
   156.880

> <r_qp_QPlogBB>
    -0.485

> <r_qp_QPPMDCK>
    73.915

> <r_qp_QPlogKp>
    -4.729

> <r_qp_IP(eV)>
     7.146

> <r_qp_EA(eV)>
     0.211

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.278

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    80.628

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    86.286

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00117445286430412

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,44471171
                    3D
 Structure written by MMmdl.
 46 49  0  0  1  0            999 V2000
   -3.4238   -1.6770   -0.4417 C   0  0  0  0  0  0
   -2.3517   -0.7839   -0.3362 C   0  0  0  0  0  0
   -1.0022   -1.2155   -0.1831 C   0  0  0  0  0  0
   -0.7547   -2.6000   -0.1096 C   0  0  0  0  0  0
   -1.8197   -3.4923   -0.2128 C   0  0  0  0  0  0
   -3.1239   -3.0373   -0.3786 C   0  0  0  0  0  0
   -0.1802   -0.0256   -0.1244 C   0  0  0  0  0  0
   -1.0403    1.0753   -0.1999 C   0  0  0  0  0  0
   -2.3255    0.5910   -0.3374 N   0  0  0  0  0  0
   -0.7150    2.4893   -0.1333 C   0  0  0  0  0  0
   -1.7465    3.3302   -0.3551 N   0  0  0  0  0  0
    0.4325    2.8727    0.1007 O   0  0  0  0  0  0
   -1.6808    4.7929   -0.3186 C   0  0  0  0  0  0
   -2.8431    5.4706   -1.0843 C   0  0  0  0  0  0
   -2.8012    7.0109   -1.0361 C   0  0  0  0  0  0
   -2.6692    7.5448    0.3994 C   0  0  0  0  0  0
   -1.4440    6.9430    1.1064 C   0  0  0  0  0  0
   -1.4572    5.4017    1.0920 C   0  0  0  0  0  0
   -4.4423   -1.3375   -0.5597 H   0  0  0  0  0  0
    0.2476   -2.9774    0.0277 H   0  0  0  0  0  0
   -1.6302   -4.5546   -0.1610 H   0  0  0  0  0  0
   -3.9258   -3.7574   -0.4531 H   0  0  0  0  0  0
   -3.1212    1.2073   -0.4153 H   0  0  0  0  0  0
   -2.6673    2.9355   -0.4754 H   0  0  0  0  0  0
   -0.7914    5.0698   -0.8909 H   0  0  0  0  0  0
   -2.8501    5.1435   -2.1252 H   0  0  0  0  0  0
   -3.7895    5.1492   -0.6456 H   0  0  0  0  0  0
   -1.9600    7.3678   -1.6326 H   0  0  0  0  0  0
   -3.6979    7.4205   -1.5029 H   0  0  0  0  0  0
   -2.5936    8.6329    0.3866 H   0  0  0  0  0  0
   -3.5724    7.3077    0.9641 H   0  0  0  0  0  0
   -0.5349    7.2997    0.6193 H   0  0  0  0  0  0
   -1.3961    7.3026    2.1351 H   0  0  0  0  0  0
   -2.2605    5.0666    1.7503 H   0  0  0  0  0  0
   -0.5242    5.0359    1.5232 H   0  0  0  0  0  0
    1.1929   -0.0246    0.0134 N   0  0  0  0  0  0
    2.0741   -0.8534   -0.6382 C   0  0  0  0  0  0
    1.8709   -1.6392   -1.7910 C   0  0  0  0  0  0
    3.0472   -2.3021   -2.1028 C   0  0  0  0  0  0
    3.9817   -1.9300   -1.1769 N   0  0  0  0  0  0
    3.4078   -1.0504   -0.2970 C   0  0  0  0  0  0
    4.9407   -2.2460   -1.1500 H   0  0  0  0  0  0
    1.5956    0.7293    0.5519 H   0  0  0  0  0  0
    0.9475   -1.7150   -2.3462 H   0  0  0  0  0  0
    3.3003   -2.9900   -2.8962 H   0  0  0  0  0  0
    3.9975   -0.6374    0.5082 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 41  2  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 44  1  0  0  0
 39 40  1  0  0  0
 39 45  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 41 46  1  0  0  0
M  END
> <s_m_entry_id>
7552

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34133.5931133753

> <r_psp_Prime_Solv_GB>
-5186.83807923509

> <r_psp_Prime_Coulomb>
-26486.409277344

> <r_psp_Prime_vdW>
-4063.83755991926

> <r_psp_Prime_Covalent>
4422.91400924842

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2172.95706973694

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.212602400906

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.481620366127

> <r_psp_Prime_Bond_SGB>
49974.8039529712

> <r_psp_Prime_Angle_Covalent>
2227.11544644379

> <r_psp_Prime_Angle_SGB>
-21653.52950452

> <r_psp_Prime_Torsion_Covalent>
1728.31694243851

> <r_psp_Prime_NB14_LJ>
4236.87768261251

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25534.7419690731

> <r_psp_Prime_NB14_SGB>
-15618.6794721198

> <r_psp_Prime_NBShort_LJ>
-7885.98337941876

> <r_psp_Prime_NBShort_Lipo>
-2172.95706973694

> <r_psp_Prime_NBShort_Elec>
-53037.1639255276

> <r_psp_Prime_NBShort_SGB>
18019.4313114032

> <r_psp_Prime_NBLong_LJ>
-414.731863113021

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.01267911046

> <r_psp_Prime_NBLong_SGB>
-1162.38545098499

> <r_psp_Prime_Self_SGB>
-34746.4789159847

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
476

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbbkhdW2NIXVtjSF1jMVtOSF1jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
37.373131

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,44471171-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1361

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.410427822371

> <r_i_glide_ligand_efficiency>
-0.350434492598792

> <r_i_glide_ligand_efficiency_sa>
-1.01082799167218

> <r_i_glide_ligand_efficiency_ln>
-2.01300130727865

> <r_i_glide_gscore>
-8.410427822371

> <r_i_glide_evdw>
-46.9738578796387

> <r_i_glide_ecoul>
-0.742406010627747

> <r_i_glide_energy>
-47.7162638902664

> <r_i_glide_einternal>
10.9645118713379

> <r_i_glide_emodel>
-65.8513917729799

> <i_i_glide_confnum>
106

> <i_i_glide_posenum>
93

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
44471171

> <s_rge_R1_s_m_title>
44471171

> <s_rge_R1_s_m_entry_id>
17100

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.580

> <s_rge_R1_s_m_smiles>
[*]Nc1cc[nH]c1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
459

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
580

> <r_rge_R1_r_sd_MW>
82.1038

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
41.81

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.4758

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Nc1cc[nH]c1

> <i_rge_R1_i_sd_canvasUID>
524

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Nc1cc[nH]c1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
39edd7bc06d9f15ec5255dafcced1ef00a9c84dd354415a87ee184e9

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-44.7295557833349

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.88510421099272

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.75140053591622

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.114997317725283

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.210247918355

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
31.3665641913949

> <r_psp_MMGBSA_dG_Bind_vdW>
-52.6371710634944

> <r_psp_Lig_Strain_Energy>
3.64353608264773

> <r_psp_Lig_Strain_Coulomb>
-0.401214917476914

> <r_psp_Lig_Strain_Covalent>
3.7516014040278

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0510224238656378

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.141717888375865

> <r_psp_Lig_Strain_vdW>
0.202454131586627

> <r_psp_Ligand_Energy>
6.3874831417846

> <r_psp_Ligand_Coulomb>
-21.6083591900313

> <r_psp_Ligand_Covalent>
28.7560828910976

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.222189481109

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.6528630638959

> <r_psp_Ligand_vdW>
12.1148119857232

> <r_psp_Complex_Energy>
-34133.5931133753

> <r_psp_Complex_Coulomb>
-26486.409277344

> <r_psp_Complex_Covalent>
4422.91400924842

> <r_psp_Complex_Hbond>
-550.212602400906

> <r_psp_Complex_Lipo>
-2172.95706973694

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5186.83807923509

> <r_psp_Complex_vdW>
-4063.83755991926

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.3730918659276

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.48388929355497

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.114997317725056

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.1592254944844

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
31.224846303021

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-52.8396251950858

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.86373149097229

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.79559723645843

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.7058352045239

> <r_i_glide_lipo>
-4.87085417829754

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.9522954275596

> <r_i_glide_erotb>
0.89951253063776

> <r_i_glide_esite>
-0.0267369515755153

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1217

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   322.409

> <r_qp_dipole>
     2.033

> <r_qp_SASA>
   628.163

> <r_qp_FOSA>
   237.591

> <r_qp_FISA>
    98.403

> <r_qp_PISA>
   292.169

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1078.011

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0038329

> <r_qp_ACxDN^.5/SA>
   0.0068933

> <r_qp_glob>
   0.8094213

> <r_qp_QPpolrz>
    37.210

> <r_qp_QPlogPC16>
    11.629

> <r_qp_QPlogPoct>
    17.816

> <r_qp_QPlogPw>
     9.862

> <r_qp_QPlogPo/w>
     3.651

> <r_qp_QPlogS>
    -4.425

> <r_qp_CIQPlogS>
    -4.233

> <r_qp_QPlogHERG>
    -6.735

> <r_qp_QPPCaco>
   288.169

> <r_qp_QPlogBB>
    -0.280

> <r_qp_QPPMDCK>
   142.617

> <r_qp_QPlogKp>
    -3.982

> <r_qp_IP(eV)>
     7.109

> <r_qp_EA(eV)>
     0.228

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.653

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    92.344

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    74.918

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0012605498214491

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,44473107
                    3D
 Structure written by MMmdl.
 51 54  0  0  1  0            999 V2000
   -3.1103   -1.7074   -0.2401 C   0  0  0  0  0  0
   -2.0960   -0.7475   -0.1501 C   0  0  0  0  0  0
   -0.7148   -1.0948   -0.0926 C   0  0  0  0  0  0
   -0.3654   -2.4548   -0.1627 C   0  0  0  0  0  0
   -1.3732   -3.4127   -0.2561 C   0  0  0  0  0  0
   -2.7148   -3.0439   -0.2882 C   0  0  0  0  0  0
    0.0184    0.1387    0.0242 C   0  0  0  0  0  0
   -0.8989    1.1881   -0.0362 C   0  0  0  0  0  0
   -2.1579    0.6279   -0.1156 N   0  0  0  0  0  0
   -0.6353    2.6127   -0.0283 C   0  0  0  0  0  0
   -1.7291    3.4015   -0.0057 N   0  0  0  0  0  0
    0.5169    3.0486   -0.0463 O   0  0  0  0  0  0
   -1.7270    4.8656    0.0330 C   0  0  0  0  0  0
   -3.0702    5.4834   -0.4258 C   0  0  0  0  0  0
   -3.0967    7.0237   -0.3684 C   0  0  0  0  0  0
   -2.6520    7.5631    1.0006 C   0  0  0  0  0  0
   -1.2649    7.0249    1.3868 C   0  0  0  0  0  0
   -1.2047    5.4850    1.3575 C   0  0  0  0  0  0
   -4.1549   -1.4356   -0.2797 H   0  0  0  0  0  0
    0.6676   -2.7653   -0.1522 H   0  0  0  0  0  0
   -1.1093   -4.4589   -0.3069 H   0  0  0  0  0  0
   -3.4691   -3.8138   -0.3611 H   0  0  0  0  0  0
   -2.9920    1.1948   -0.1594 H   0  0  0  0  0  0
   -2.6323    2.9623    0.0901 H   0  0  0  0  0  0
   -1.0140    5.1865   -0.7311 H   0  0  0  0  0  0
   -3.3089    5.1574   -1.4394 H   0  0  0  0  0  0
   -3.8671    5.1130    0.2214 H   0  0  0  0  0  0
   -2.4428    7.4251   -1.1442 H   0  0  0  0  0  0
   -4.0989    7.3855   -0.6015 H   0  0  0  0  0  0
   -2.6359    8.6536    0.9831 H   0  0  0  0  0  0
   -3.3811    7.2802    1.7616 H   0  0  0  0  0  0
   -0.5182    7.4268    0.7002 H   0  0  0  0  0  0
   -0.9891    7.3874    2.3779 H   0  0  0  0  0  0
   -1.8105    5.1095    2.1839 H   0  0  0  0  0  0
   -0.1790    5.1676    1.5504 H   0  0  0  0  0  0
    3.3970   -1.8464    0.5102 C   0  0  0  0  0  0
    2.4718   -1.3268    1.6231 C   0  0  0  0  0  0
    1.9731    0.1217    1.4099 C   0  0  0  0  0  0
    1.3817    0.2723    0.1075 O   0  0  0  0  0  0
    3.0456    1.2071    1.6012 C   0  0  0  0  0  0
    2.3304    1.7508    2.7913 O   0  0  0  0  0  0
    1.2439    0.7453    2.6223 C   0  0  0  0  0  0
    3.7125   -2.8698    0.7144 H   0  0  0  0  0  0
    4.2959   -1.2356    0.4238 H   0  0  0  0  0  0
    2.8985   -1.8436   -0.4594 H   0  0  0  0  0  0
    1.6185   -1.9936    1.7342 H   0  0  0  0  0  0
    3.0052   -1.3902    2.5728 H   0  0  0  0  0  0
    4.0336    0.8619    1.9086 H   0  0  0  0  0  0
    3.0875    1.9804    0.8326 H   0  0  0  0  0  0
    0.3115    1.2746    2.4325 H   0  0  0  0  0  0
    1.1950    0.1262    3.5191 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 46  1  0  0  0
 37 47  1  0  0  0
 38 42  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 42 50  1  0  0  0
 42 51  1  0  0  0
M  END
> <s_m_entry_id>
7596

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34065.2043299399

> <r_psp_Prime_Solv_GB>
-5193.2816010141

> <r_psp_Prime_Coulomb>
-26453.5741153378

> <r_psp_Prime_vdW>
-4030.1681535361

> <r_psp_Prime_Covalent>
4441.58359716997

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2181.49876849785

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.360059461133

> <r_psp_Prime_Packing>
-57.4973377025881

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.579788940115

> <r_psp_Prime_Bond_SGB>
49967.3928298946

> <r_psp_Prime_Angle_Covalent>
2238.40562991264

> <r_psp_Prime_Angle_SGB>
-21647.3152102133

> <r_psp_Prime_Torsion_Covalent>
1734.59817831721

> <r_psp_Prime_NB14_LJ>
4239.94974176567

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25578.8732478134

> <r_psp_Prime_NB14_SGB>
-15625.6846367647

> <r_psp_Prime_NBShort_LJ>
-7855.13470686533

> <r_psp_Prime_NBShort_Lipo>
-2181.49876849785

> <r_psp_Prime_NBShort_Elec>
-53047.9610222297

> <r_psp_Prime_NBShort_SGB>
18017.8725235872

> <r_psp_Prime_NBLong_LJ>
-414.983188436438

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1015.51365907846

> <r_psp_Prime_NBLong_SGB>
-1166.13235089505

> <r_psp_Prime_Self_SGB>
-34739.4147566228

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
520

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE9DMyhbQ0gyXVtDSDNdKVtDSDJdT1tDSDJdMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
36.144284

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,44473107-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
43

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-6.17762607703307

> <r_i_glide_ligand_efficiency>
-0.247105043081323

> <r_i_glide_ligand_efficiency_sa>
-0.722539528396387

> <r_i_glide_ligand_efficiency_ln>
-1.46428250877141

> <r_i_glide_gscore>
-6.17762607703307

> <r_i_glide_evdw>
-20.8596534729004

> <r_i_glide_ecoul>
-0.620769441127777

> <r_i_glide_energy>
-21.4804229140282

> <r_i_glide_einternal>
5.88767051696777

> <r_i_glide_emodel>
-20.732030350719

> <i_i_glide_confnum>
163

> <i_i_glide_posenum>
340

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
44473107

> <s_rge_R1_s_m_title>
44473107

> <s_rge_R1_s_m_entry_id>
15996

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.67

> <s_rge_R1_s_m_smiles>
[*]OC1(CC)COC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
15

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
67

> <r_rge_R1_r_sd_MW>
102.1317

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
29.46

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.0871

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CCC1(O)COC1

> <i_rge_R1_i_sd_canvasUID>
15

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CCC1(O)COC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
78e330e9c7426f3fe1a0e58a0f27b35861fcf590cf2b2733b5a8afe6

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-7.14591063067928

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.56344630085005

> <r_psp_MMGBSA_dG_Bind_Covalent>
24.6402115773553

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.262454377951826

> <r_psp_MMGBSA_dG_Bind_Lipo>
-28.7983163044628

> <r_psp_MMGBSA_dG_Bind_Packing>
-1.65269527537916

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
23.0734099858355

> <r_psp_MMGBSA_dG_Bind_vdW>
-17.5826199351418

> <r_psp_Lig_Strain_Energy>
30.3536659217979

> <r_psp_Lig_Strain_Coulomb>
-1.6899788095554

> <r_psp_Lig_Strain_Covalent>
24.6404124454696

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0584276005208975

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.0632847051424363

> <r_psp_Lig_Strain_vdW>
7.28151998022042

> <r_psp_Ligand_Energy>
37.1926214245356

> <r_psp_Ligand_Coulomb>
11.9051449060582

> <r_psp_Ligand_Covalent>
26.5368597712035

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.17581985590899

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.80323063734845

> <r_psp_Ligand_vdW>
10.7296672405313

> <r_psp_Complex_Energy>
-34065.2043299399

> <r_psp_Complex_Coulomb>
-26453.5741153378

> <r_psp_Complex_Covalent>
4441.58359716997

> <r_psp_Complex_Hbond>
-550.360059461133

> <r_psp_Complex_Lipo>
-2181.49876849785

> <r_psp_Complex_Packing>
-57.4973377025881

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5193.2816010141

> <r_psp_Complex_vdW>
-4030.1681535361

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-37.4995765524291

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.87346749133576

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.00020086811400688

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.262454377951599

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-28.8567439049789

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-1.65269527537921

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
23.0101252806944

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-24.8641399153666

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-0.285836425227171

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-0.428754637840757

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-1.6937949651321

> <r_i_glide_lipo>
-3.8139943659763

> <r_i_glide_hbond>
-0.0620719329010381

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.95544039723425

> <r_i_glide_erotb>
0.808565348475835

> <r_i_glide_esite>
-0.0185866395831317

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2453

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   342.437

> <r_qp_dipole>
     7.487

> <r_qp_SASA>
   606.506

> <r_qp_FOSA>
   408.249

> <r_qp_FISA>
    43.709

> <r_qp_PISA>
   154.549

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1106.158

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.250

> <r_qp_dip^2/V>
   0.0506744

> <r_qp_ACxDN^.5/SA>
   0.0122416

> <r_qp_glob>
   0.8528533

> <r_qp_QPpolrz>
    36.380

> <r_qp_QPlogPC16>
    10.368

> <r_qp_QPlogPoct>
    17.838

> <r_qp_QPlogPw>
     9.525

> <r_qp_QPlogPo/w>
     3.777

> <r_qp_QPlogS>
    -4.568

> <r_qp_CIQPlogS>
    -4.346

> <r_qp_QPlogHERG>
    -4.650

> <r_qp_QPPCaco>
  3814.230

> <r_qp_QPlogBB>
    -0.138

> <r_qp_QPPMDCK>
  2102.723

> <r_qp_QPlogKp>
    -1.301

> <r_qp_IP(eV)>
     8.510

> <r_qp_EA(eV)>
     0.574

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.374

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    65.885

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.463374455706992

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,44474418
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.2878    1.7100    0.2005 C   0  0  0  0  0  0
   -2.2292    0.7981    0.1248 C   0  0  0  0  0  0
   -0.8647    1.2044    0.1154 C   0  0  0  0  0  0
   -0.5793    2.5795    0.1963 C   0  0  0  0  0  0
   -1.6304    3.4912    0.2741 C   0  0  0  0  0  0
   -2.9543    3.0621    0.2747 C   0  0  0  0  0  0
   -0.0586    0.0119    0.0229 C   0  0  0  0  0  0
   -0.9421   -1.0776    0.0027 C   0  0  0  0  0  0
   -2.2263   -0.5740    0.0441 N   0  0  0  0  0  0
   -0.6595   -2.4900   -0.1584 C   0  0  0  0  0  0
   -1.6241   -3.3146    0.2978 N   0  0  0  0  0  0
    0.3924   -2.8844   -0.6636 O   0  0  0  0  0  0
   -1.5994   -4.7778    0.2460 C   0  0  0  0  0  0
   -2.5855   -5.4319    1.2442 C   0  0  0  0  0  0
   -2.6008   -6.9721    1.1852 C   0  0  0  0  0  0
   -2.7921   -7.4983   -0.2461 C   0  0  0  0  0  0
   -1.7269   -6.9270   -1.1954 C   0  0  0  0  0  0
   -1.6942   -5.3861   -1.1792 C   0  0  0  0  0  0
   -4.3197    1.3907    0.2033 H   0  0  0  0  0  0
    0.4413    2.9326    0.1994 H   0  0  0  0  0  0
   -1.4145    4.5478    0.3345 H   0  0  0  0  0  0
   -3.7442    3.7965    0.3355 H   0  0  0  0  0  0
   -3.0354   -1.1770    0.0094 H   0  0  0  0  0  0
   -2.4786   -2.9028    0.6422 H   0  0  0  0  0  0
   -0.6140   -5.0762    0.6133 H   0  0  0  0  0  0
   -2.3575   -5.1136    2.2626 H   0  0  0  0  0  0
   -3.5948   -5.0820    1.0212 H   0  0  0  0  0  0
   -1.6642   -7.3585    1.5901 H   0  0  0  0  0  0
   -3.3904   -7.3587    1.8307 H   0  0  0  0  0  0
   -2.7472   -8.5879   -0.2505 H   0  0  0  0  0  0
   -3.7868   -7.2315   -0.6069 H   0  0  0  0  0  0
   -0.7463   -7.3112   -0.9101 H   0  0  0  0  0  0
   -1.9064   -7.2822   -2.2109 H   0  0  0  0  0  0
   -2.6089   -5.0273   -1.6537 H   0  0  0  0  0  0
   -0.8631   -5.0441   -1.7974 H   0  0  0  0  0  0
    2.8114    2.5269   -2.3470 C   0  0  0  0  0  0
    1.8006    1.7089   -1.7705 O   0  0  0  0  0  0
    2.2319    0.7852   -0.8495 C   0  0  0  0  0  0
    1.4058   -0.0026   -0.0246 C   0  0  0  0  0  0
    2.1111   -0.7984    0.7545 N   0  0  0  0  0  0
    3.3862   -0.5458    0.4488 N   0  0  0  0  0  0
    3.5286    0.4102   -0.5164 C   0  0  0  0  0  0
    4.1502   -1.0270    0.9015 H   0  0  0  0  0  0
    2.3490    3.2526   -3.0156 H   0  0  0  0  0  0
    3.5166    1.9366   -2.9344 H   0  0  0  0  0  0
    3.3624    3.0829   -1.5863 H   0  0  0  0  0  0
    4.5027    0.7185   -0.8660 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 46  1  0  0  0
 37 38  1  0  0  0
 38 42  2  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 42 47  1  0  0  0
M  END
> <s_m_entry_id>
7435

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34109.9323371729

> <r_psp_Prime_Solv_GB>
-5183.47746573983

> <r_psp_Prime_Coulomb>
-26472.6299880148

> <r_psp_Prime_vdW>
-4054.07217636153

> <r_psp_Prime_Covalent>
4420.33830023261

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.44256550375

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.395907798045

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.784093040011

> <r_psp_Prime_Bond_SGB>
49968.3837657175

> <r_psp_Prime_Angle_Covalent>
2225.59308692102

> <r_psp_Prime_Angle_SGB>
-21647.9107941351

> <r_psp_Prime_Torsion_Covalent>
1725.96112027158

> <r_psp_Prime_NB14_LJ>
4240.48316975483

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25596.1610201926

> <r_psp_Prime_NB14_SGB>
-15631.9456959075

> <r_psp_Prime_NBShort_LJ>
-7880.13917154643

> <r_psp_Prime_NBShort_Lipo>
-2173.44256550375

> <r_psp_Prime_NBShort_Elec>
-53087.0167646181

> <r_psp_Prime_NBShort_SGB>
18028.6370462732

> <r_psp_Prime_NBLong_LJ>
-414.416174569937

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.22575641067

> <r_psp_Prime_NBLong_SGB>
-1159.43975342431

> <r_psp_Prime_Self_SGB>
-34741.2020342637

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
359

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKGMzT1tDSDNdKW5bbkhdW2NIXTMpYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
37.301406

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,44474418-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
45

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-7.76996188331435

> <r_i_glide_ligand_efficiency>
-0.310798475332574

> <r_i_glide_ligand_efficiency_sa>
-0.908780253906877

> <r_i_glide_ligand_efficiency_ln>
-1.84171381331355

> <r_i_glide_gscore>
-7.76996188331435

> <r_i_glide_evdw>
-40.5797119140625

> <r_i_glide_ecoul>
-2.4108726978302

> <r_i_glide_energy>
-42.9905846118927

> <r_i_glide_einternal>
1.81207406520844

> <r_i_glide_emodel>
-61.9006813868365

> <i_i_glide_confnum>
72

> <i_i_glide_posenum>
149

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
44474418

> <s_rge_R1_s_m_title>
44474418

> <s_rge_R1_s_m_entry_id>
15998

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.68

> <s_rge_R1_s_m_smiles>
[*]c1c(c[nH]n1)OC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
16

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
68

> <r_rge_R1_r_sd_MW>
98.1032

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
37.91

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.213

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
COc1cn[nH]c1

> <i_rge_R1_i_sd_canvasUID>
16

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
COc1cn[nH]c1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
28ad2212eab7a0e82d1330128c777c6523197806952ba561e64ff819

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-31.0162575431968

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.18331198346641

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.59445746721667

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.298302714864008

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.0504074374599

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
36.3396413940918

> <r_psp_MMGBSA_dG_Bind_vdW>
-43.4183342686274

> <r_psp_Lig_Strain_Energy>
8.0254797676688

> <r_psp_Lig_Strain_Coulomb>
1.40371993817078

> <r_psp_Lig_Strain_Covalent>
3.59465833532836

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0670856601349412

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.0420311727529565

> <r_psp_Lig_Strain_vdW>
2.91798466128181

> <r_psp_Ligand_Energy>
16.3349611041009

> <r_psp_Ligand_Coulomb>
-7.53086208832244

> <r_psp_Ligand_Covalent>
26.3373169439822

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.86752572880738

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-13.265326771336

> <r_psp_Ligand_vdW>
12.6613587485844

> <r_psp_Complex_Energy>
-34109.9323371729

> <r_psp_Complex_Coulomb>
-26472.6299880148

> <r_psp_Complex_Covalent>
4420.33830023261

> <r_psp_Complex_Hbond>
-550.395907798045

> <r_psp_Complex_Lipo>
-2173.44256550375

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5183.47746573983

> <r_psp_Complex_vdW>
-4054.07217636153

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-39.0417373108212

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-7.58703192167741

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.29830271486378

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.1174930975899

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
36.2976102213406

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.3363189299139

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.24065030172787

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.86097545259181

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-7.35178251997161

> <r_i_glide_lipo>
-4.05514987554924

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.98476275244563

> <r_i_glide_erotb>
0.660567245058171

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2087

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   338.408

> <r_qp_dipole>
     2.229

> <r_qp_SASA>
   638.817

> <r_qp_FOSA>
   326.572

> <r_qp_FISA>
   103.295

> <r_qp_PISA>
   208.950

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1107.575

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.0044856

> <r_qp_ACxDN^.5/SA>
   0.0128789

> <r_qp_glob>
   0.8104089

> <r_qp_QPpolrz>
    38.240

> <r_qp_QPlogPC16>
    11.367

> <r_qp_QPlogPoct>
    19.334

> <r_qp_QPlogPw>
    11.791

> <r_qp_QPlogPo/w>
     3.409

> <r_qp_QPlogS>
    -5.430

> <r_qp_CIQPlogS>
    -4.845

> <r_qp_QPlogHERG>
    -5.596

> <r_qp_QPPCaco>
  1038.385

> <r_qp_QPlogBB>
    -0.666

> <r_qp_QPPMDCK>
   515.266

> <r_qp_QPlogKp>
    -2.399

> <r_qp_IP(eV)>
     8.048

> <r_qp_EA(eV)>
     0.229

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.439

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    83.348

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00501733101696438

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,44474418
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.2989   -1.7342    0.2554 C   0  0  0  0  0  0
   -2.2390   -0.8233    0.1811 C   0  0  0  0  0  0
   -0.8794   -1.2414    0.1185 C   0  0  0  0  0  0
   -0.5939   -2.6175    0.1299 C   0  0  0  0  0  0
   -1.6484   -3.5257    0.2047 C   0  0  0  0  0  0
   -2.9696   -3.0902    0.2665 C   0  0  0  0  0  0
   -0.0915   -0.0425    0.0573 C   0  0  0  0  0  0
   -0.9472    1.0638    0.0733 C   0  0  0  0  0  0
   -2.2310    0.5561    0.1424 N   0  0  0  0  0  0
   -0.6460    2.4762   -0.0559 C   0  0  0  0  0  0
   -1.6396    3.3066    0.3209 N   0  0  0  0  0  0
    0.4474    2.8648   -0.4694 O   0  0  0  0  0  0
   -1.5989    4.7700    0.2729 C   0  0  0  0  0  0
   -1.5730    5.3803   -1.1543 C   0  0  0  0  0  0
   -1.5839    6.9219   -1.1698 C   0  0  0  0  0  0
   -2.7114    7.5083   -0.3052 C   0  0  0  0  0  0
   -2.6446    6.9744    1.1345 C   0  0  0  0  0  0
   -2.6564    5.4339    1.1878 C   0  0  0  0  0  0
   -4.3288   -1.4121    0.3010 H   0  0  0  0  0  0
    0.4258   -2.9710    0.0844 H   0  0  0  0  0  0
   -1.4378   -4.5851    0.2158 H   0  0  0  0  0  0
   -3.7611   -3.8233    0.3241 H   0  0  0  0  0  0
   -3.0396    1.1604    0.1483 H   0  0  0  0  0  0
   -2.5215    2.9016    0.5974 H   0  0  0  0  0  0
   -0.6435    5.0584    0.7193 H   0  0  0  0  0  0
   -0.7005    5.0279   -1.7059 H   0  0  0  0  0  0
   -2.4518    5.0337   -1.7002 H   0  0  0  0  0  0
   -0.6231    7.2923   -0.8093 H   0  0  0  0  0  0
   -1.6790    7.2803   -2.1955 H   0  0  0  0  0  0
   -2.6482    8.5972   -0.3006 H   0  0  0  0  0  0
   -3.6786    7.2606   -0.7453 H   0  0  0  0  0  0
   -1.7377    7.3447    1.6152 H   0  0  0  0  0  0
   -3.4779    7.3712    1.7155 H   0  0  0  0  0  0
   -3.6482    5.0982    0.8803 H   0  0  0  0  0  0
   -2.5189    5.1092    2.2205 H   0  0  0  0  0  0
    4.3787   -1.4133   -2.5324 C   0  0  0  0  0  0
    4.5307   -0.6822   -1.3212 O   0  0  0  0  0  0
    3.3639   -0.3441   -0.6815 C   0  0  0  0  0  0
    3.2649    0.3584    0.5255 C   0  0  0  0  0  0
    2.0220    0.5383    0.9144 N   0  0  0  0  0  0
    1.2812   -0.0373   -0.0442 N   0  0  0  0  0  0
    2.0436   -0.5962   -1.0373 C   0  0  0  0  0  0
    5.3619   -1.6266   -2.9519 H   0  0  0  0  0  0
    3.8173   -0.8457   -3.2764 H   0  0  0  0  0  0
    3.8766   -2.3676   -2.3639 H   0  0  0  0  0  0
    4.0956    0.7273    1.1084 H   0  0  0  0  0  0
    1.5908   -1.1036   -1.8764 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 38 42  2  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 39 46  1  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
 42 47  1  0  0  0
M  END
> <s_m_entry_id>
7737

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34142.7500795317

> <r_psp_Prime_Solv_GB>
-5186.5964298648

> <r_psp_Prime_Coulomb>
-26493.2081031072

> <r_psp_Prime_vdW>
-4060.34884405972

> <r_psp_Prime_Covalent>
4417.72662279866

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.95923788713

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.111553423877

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.502707489512

> <r_psp_Prime_Bond_SGB>
49970.8690042807

> <r_psp_Prime_Angle_Covalent>
2224.6808031508

> <r_psp_Prime_Angle_SGB>
-21658.3601004947

> <r_psp_Prime_Torsion_Covalent>
1725.54311215834

> <r_psp_Prime_NB14_LJ>
4238.89321230347

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25542.2381081478

> <r_psp_Prime_NB14_SGB>
-15616.636062083

> <r_psp_Prime_NBShort_LJ>
-7884.4039633928

> <r_psp_Prime_NBShort_Lipo>
-2173.95923788713

> <r_psp_Prime_NBShort_Elec>
-53053.0982623455

> <r_psp_Prime_NBShort_SGB>
18018.3765165636

> <r_psp_Prime_NBLong_LJ>
-414.838092970388

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.65205109049

> <r_psp_Prime_NBLong_SGB>
-1161.07895610683

> <r_psp_Prime_Self_SGB>
-34739.7668320245

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
661

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11PYzFbY0hdbm4oW2NIXTEpLWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.18034

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,44474418-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
46

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.71810315831092

> <r_i_glide_ligand_efficiency>
-0.348724126332437

> <r_i_glide_ligand_efficiency_sa>
-1.01967553004476

> <r_i_glide_ligand_efficiency_ln>
-2.06645170898892

> <r_i_glide_gscore>
-8.71810315831092

> <r_i_glide_evdw>
-42.0803108215332

> <r_i_glide_ecoul>
-0.309322267770767

> <r_i_glide_energy>
-42.389633089304

> <r_i_glide_einternal>
1.96177792549133

> <r_i_glide_emodel>
-62.699693776271

> <i_i_glide_confnum>
9

> <i_i_glide_posenum>
126

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
44474418

> <s_rge_R1_s_m_title>
44474418

> <s_rge_R1_s_m_entry_id>
15999

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.68

> <s_rge_R1_s_m_smiles>
[*]n(c1)ncc1OC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
16

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
68

> <r_rge_R1_r_sd_MW>
98.1032

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
37.91

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.213

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
COc1cn[nH]c1

> <i_rge_R1_i_sd_canvasUID>
16

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
COc1cn[nH]c1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
6761e22f10bae8e6ec760dbfc94feb31e6e11971359265258766a589

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-43.6444674856248

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.65831231390985

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.72614227353006

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0139483406959471

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.4206294387973

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
32.2616104597746

> <r_psp_MMGBSA_dG_Bind_vdW>
-49.5393301254321

> <r_psp_Lig_Strain_Energy>
3.5478422266261

> <r_psp_Lig_Strain_Coulomb>
-1.02193331907375

> <r_psp_Lig_Strain_Covalent>
1.72634314164269

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0225423574230992

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.466105616929553

> <r_psp_Lig_Strain_vdW>
2.3998691445507

> <r_psp_Ligand_Energy>
-3.85457131224202

> <r_psp_Ligand_Coulomb>
-28.6339768503241

> <r_psp_Ligand_Covalent>
25.5939547037157

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.0139761108524

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.3062599619877

> <r_psp_Ligand_vdW>
12.5056869072064

> <r_psp_Complex_Energy>
-34142.7500795317

> <r_psp_Complex_Coulomb>
-26493.2081031072

> <r_psp_Complex_Covalent>
4417.72662279866

> <r_psp_Complex_Hbond>
-550.111553423877

> <r_psp_Complex_Lipo>
-2173.95923788713

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5186.5964298648

> <r_psp_Complex_vdW>
-4060.34884405972

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-47.1923097122053

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.6363789948773

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0139483406957197

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.3980870813693

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
31.7955048428466

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-51.9391992699875

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.74577869942499

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.61866804913749

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.345046713241

> <r_i_glide_lipo>
-4.97633052885155

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.25192599327527

> <r_i_glide_erotb>
0.660567245058171

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
671

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   338.408

> <r_qp_dipole>
     9.221

> <r_qp_SASA>
   642.345

> <r_qp_FOSA>
   331.932

> <r_qp_FISA>
    67.939

> <r_qp_PISA>
   242.474

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1115.610

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.250

> <r_qp_dip^2/V>
   0.0762194

> <r_qp_ACxDN^.5/SA>
   0.0093570

> <r_qp_glob>
   0.8098515

> <r_qp_QPpolrz>
    38.882

> <r_qp_QPlogPC16>
    11.206

> <r_qp_QPlogPoct>
    18.697

> <r_qp_QPlogPw>
     9.830

> <r_qp_QPlogPo/w>
     4.133

> <r_qp_QPlogS>
    -5.808

> <r_qp_CIQPlogS>
    -5.122

> <r_qp_QPlogHERG>
    -5.765

> <r_qp_QPPCaco>
  2247.186

> <r_qp_QPlogBB>
    -0.308

> <r_qp_QPPMDCK>
  1186.944

> <r_qp_QPlogKp>
    -1.629

> <r_qp_IP(eV)>
     8.339

> <r_qp_EA(eV)>
     0.839

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.629

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    72.343

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0123587006516066

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,44600313
                    3D
 Structure written by MMmdl.
 51 53  0  0  1  0            999 V2000
    3.9325    4.1361    1.6600 C   0  0  0  0  0  0
    3.4087    3.1821    0.7804 C   0  0  0  0  0  0
    2.6767    2.0475    1.2272 C   0  0  0  0  0  0
    2.4764    1.8844    2.6101 C   0  0  0  0  0  0
    2.9946    2.8327    3.4898 C   0  0  0  0  0  0
    3.7061    3.9336    3.0213 C   0  0  0  0  0  0
    2.3009    1.2909    0.0597 C   0  0  0  0  0  0
    2.7813    1.9874   -1.0625 C   0  0  0  0  0  0
    3.4562    3.0971   -0.5907 N   0  0  0  0  0  0
    2.6709    1.6748   -2.4776 C   0  0  0  0  0  0
    3.0869    2.6476   -3.3155 N   0  0  0  0  0  0
    2.2211    0.5999   -2.8723 O   0  0  0  0  0  0
    3.0336    2.5972   -4.7783 C   0  0  0  0  0  0
    1.6025    2.6330   -5.3798 C   0  0  0  0  0  0
    1.5778    2.6335   -6.9209 C   0  0  0  0  0  0
    2.4876    3.7182   -7.5192 C   0  0  0  0  0  0
    3.9266    3.5897   -6.9942 C   0  0  0  0  0  0
    3.9897    3.6101   -5.4539 C   0  0  0  0  0  0
    4.4869    4.9944    1.3099 H   0  0  0  0  0  0
    1.9276    1.0357    2.9909 H   0  0  0  0  0  0
    2.8417    2.7116    4.5523 H   0  0  0  0  0  0
    4.0928    4.6497    3.7315 H   0  0  0  0  0  0
    3.9077    3.7485   -1.2158 H   0  0  0  0  0  0
    3.3673    3.5317   -2.9178 H   0  0  0  0  0  0
    3.4382    1.6221   -5.0621 H   0  0  0  0  0  0
    1.0131    1.7899   -5.0172 H   0  0  0  0  0  0
    1.1004    3.5386   -5.0358 H   0  0  0  0  0  0
    1.8946    1.6553   -7.2863 H   0  0  0  0  0  0
    0.5550    2.7711   -7.2740 H   0  0  0  0  0  0
    2.4811    3.6495   -8.6077 H   0  0  0  0  0  0
    2.0934    4.7053   -7.2726 H   0  0  0  0  0  0
    4.3628    2.6592   -7.3610 H   0  0  0  0  0  0
    4.5424    4.3930   -7.4007 H   0  0  0  0  0  0
    3.7261    4.6165   -5.1243 H   0  0  0  0  0  0
    5.0172    3.4312   -5.1333 H   0  0  0  0  0  0
   -0.0409   -0.9270    2.4135 O   0  0  0  0  0  0
   -0.5705   -0.8998    1.1021 C   0  0  0  0  0  0
    0.1080    0.1813    0.2215 C   0  0  2  0  0  0
   -0.5264    0.2255   -1.1830 C   0  0  0  0  0  0
    1.5808    0.1200    0.1845 N   0  0  0  0  0  0
    2.1896   -1.1425   -0.2349 C   0  0  0  0  0  0
   -0.1388    1.1303    0.7024 H   0  0  0  0  0  0
   -0.4977   -1.6075    2.9131 H   0  0  0  0  0  0
   -0.4888   -1.8937    0.6617 H   0  0  0  0  0  0
   -1.6376   -0.6918    1.1884 H   0  0  0  0  0  0
   -1.6134    0.2855   -1.1246 H   0  0  0  0  0  0
   -0.2750   -0.6607   -1.7667 H   0  0  0  0  0  0
   -0.1916    1.0993   -1.7415 H   0  0  0  0  0  0
    3.1779   -1.2716    0.2075 H   0  0  0  0  0  0
    2.2070   -1.2653   -1.3155 H   0  0  0  0  0  0
    1.6064   -1.9877    0.1250 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 42  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 41 49  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
M  END
> <s_m_entry_id>
7233

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34102.7466541622

> <r_psp_Prime_Solv_GB>
-5185.28227339463

> <r_psp_Prime_Coulomb>
-26470.8791837436

> <r_psp_Prime_vdW>
-4048.36339879995

> <r_psp_Prime_Covalent>
4424.2066218659

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.26017771998

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.915708382349

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.57699541318

> <r_psp_Prime_Bond_SGB>
49974.7276042502

> <r_psp_Prime_Angle_Covalent>
2221.66851010147

> <r_psp_Prime_Angle_SGB>
-21649.6418436639

> <r_psp_Prime_Torsion_Covalent>
1734.96111635126

> <r_psp_Prime_NB14_LJ>
4242.3160791933

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25580.3676810306

> <r_psp_Prime_NB14_SGB>
-15627.5642612792

> <r_psp_Prime_NBShort_LJ>
-7875.85066587565

> <r_psp_Prime_NBShort_Lipo>
-2175.26017771998

> <r_psp_Prime_NBShort_Elec>
-53068.4756210778

> <r_psp_Prime_NBShort_SGB>
18023.8501135271

> <r_psp_Prime_NBLong_LJ>
-414.828812117602

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.2287563036

> <r_psp_Prime_NBLong_SGB>
-1160.96073021873

> <r_psp_Prime_Self_SGB>
-34745.69315601

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
157

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oW0NIM10pW0NAQEhdKFtDSDNdKVtDSDJdW09IXSljKFtuSF0yKUMoPU8pW05IXVtDSF0zW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTM=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0030

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0030

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
39.624601

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,44600313-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2177

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-8.6019457894655

> <r_i_glide_ligand_efficiency>
-0.358414407894396

> <r_i_glide_ligand_efficiency_sa>
-1.03384605046015

> <r_i_glide_ligand_efficiency_ln>
-2.05884034499123

> <r_i_glide_gscore>
-8.6019457894655

> <r_i_glide_evdw>
-35.4639167785645

> <r_i_glide_ecoul>
-5.76642894744873

> <r_i_glide_energy>
-41.2303457260132

> <r_i_glide_einternal>
9.70930671691895

> <r_i_glide_emodel>
-54.2555820104352

> <i_i_glide_confnum>
131

> <i_i_glide_posenum>
312

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
44600313

> <s_rge_R1_s_m_title>
44600313

> <s_rge_R1_s_m_entry_id>
17789

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.910

> <s_rge_R1_s_m_smiles>
[*]N(C)C(C)CO

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
751

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
910

> <r_rge_R1_r_sd_MW>
89.1362

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
32.26

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.3777

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCC(C)NC

> <i_rge_R1_i_sd_canvasUID>
851

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCC(C)NC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
c7a9eb147851538139de8a0a58268e7b78586c83d341ce654abd62b1

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-29.5513699850417

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.92694755006232

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.71949556510572

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.818103299167774

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.8311331680384

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.3982118942695

> <r_psp_MMGBSA_dG_Bind_vdW>
-37.0928934270546

> <r_psp_Lig_Strain_Energy>
18.0664246614404

> <r_psp_Lig_Strain_Coulomb>
10.3701473742502

> <r_psp_Lig_Strain_Covalent>
5.7196964332202

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
1.09406668638564

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-4.76773640504612

> <r_psp_Lig_Strain_vdW>
5.65025057263057

> <r_psp_Ligand_Energy>
22.0557565566332

> <r_psp_Ligand_Coulomb>
-8.03642225056876

> <r_psp_Ligand_Covalent>
28.0806004793879

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.90441221446349

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-7.12870492631328

> <r_psp_Ligand_vdW>
12.0446954685908

> <r_psp_Complex_Energy>
-34102.7466541622

> <r_psp_Complex_Coulomb>
-26470.8791837436

> <r_psp_Complex_Covalent>
4424.2066218659

> <r_psp_Complex_Hbond>
-550.915708382349

> <r_psp_Complex_Lipo>
-2175.26017771998

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5185.28227339463

> <r_psp_Complex_vdW>
-4048.36339879995

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-47.6177946464304

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-14.2970949243536

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.00020086811400688

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.818103299167547

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.9251998544187

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
33.1659482993173

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-42.7431439996899

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.23130708271007

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.8469606240651

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-7.07299886142938

> <r_i_glide_lipo>
-4.43919497619724

> <r_i_glide_hbond>
-0.32

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.24366463370508

> <r_i_glide_erotb>
1.03907400148235

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
889

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   329.441

> <r_qp_dipole>
     4.098

> <r_qp_SASA>
   616.988

> <r_qp_FOSA>
   391.030

> <r_qp_FISA>
    73.302

> <r_qp_PISA>
   152.656

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1107.874

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.200

> <r_qp_dip^2/V>
   0.0151555

> <r_qp_ACxDN^.5/SA>
   0.0145978

> <r_qp_glob>
   0.8392321

> <r_qp_QPpolrz>
    35.788

> <r_qp_QPlogPC16>
    10.783

> <r_qp_QPlogPoct>
    18.633

> <r_qp_QPlogPw>
    10.933

> <r_qp_QPlogPo/w>
     2.883

> <r_qp_QPlogS>
    -3.244

> <r_qp_CIQPlogS>
    -3.172

> <r_qp_QPlogHERG>
    -5.588

> <r_qp_QPPCaco>
   498.519

> <r_qp_QPlogBB>
    -0.093

> <r_qp_QPPMDCK>
   257.905

> <r_qp_QPlogKp>
    -3.819

> <r_qp_IP(eV)>
     7.942

> <r_qp_EA(eV)>
     0.309

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.267

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    92.108

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    68.722

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0284482454944327

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,44600313
                    3D
 Structure written by MMmdl.
 51 53  0  0  1  0            999 V2000
    2.8256    4.5457    1.7048 C   0  0  0  0  0  0
    2.5878    3.5356    0.7661 C   0  0  0  0  0  0
    2.3306    2.1860    1.1393 C   0  0  0  0  0  0
    2.3234    1.8633    2.5090 C   0  0  0  0  0  0
    2.5612    2.8661    3.4468 C   0  0  0  0  0  0
    2.8063    4.1773    3.0498 C   0  0  0  0  0  0
    2.1324    1.4322   -0.0753 C   0  0  0  0  0  0
    2.2815    2.3302   -1.1440 C   0  0  0  0  0  0
    2.5388    3.5751   -0.6073 N   0  0  0  0  0  0
    2.0908    2.1259   -2.5636 C   0  0  0  0  0  0
    2.8040    2.9550   -3.3523 N   0  0  0  0  0  0
    1.3186    1.2695   -2.9948 O   0  0  0  0  0  0
    2.8048    2.9500   -4.8165 C   0  0  0  0  0  0
    3.3055    4.2828   -5.4243 C   0  0  0  0  0  0
    3.3388    4.2873   -6.9654 C   0  0  0  0  0  0
    4.0931    3.0751   -7.5350 C   0  0  0  0  0  0
    3.5086    1.7563   -7.0043 C   0  0  0  0  0  0
    3.4750    1.7086   -5.4641 C   0  0  0  0  0  0
    3.0180    5.5671    1.4109 H   0  0  0  0  0  0
    2.1358    0.8511    2.8362 H   0  0  0  0  0  0
    2.5558    2.6222    4.4992 H   0  0  0  0  0  0
    2.9868    4.9293    3.8041 H   0  0  0  0  0  0
    2.6578    4.3904   -1.1909 H   0  0  0  0  0  0
    3.4863    3.5565   -2.9149 H   0  0  0  0  0  0
    1.7557    2.8999   -5.1204 H   0  0  0  0  0  0
    2.6880    5.1122   -5.0760 H   0  0  0  0  0  0
    4.3199    4.4728   -5.0693 H   0  0  0  0  0  0
    2.3172    4.2900   -7.3488 H   0  0  0  0  0  0
    3.7977    5.2099   -7.3230 H   0  0  0  0  0  0
    4.0499    3.0893   -8.6247 H   0  0  0  0  0  0
    5.1494    3.1411   -7.2700 H   0  0  0  0  0  0
    2.4959    1.6293   -7.3902 H   0  0  0  0  0  0
    4.0858    0.9142   -7.3880 H   0  0  0  0  0  0
    4.5039    1.6384   -5.1073 H   0  0  0  0  0  0
    2.9706    0.7941   -5.1494 H   0  0  0  0  0  0
   -1.8057   -0.6311   -0.1587 O   0  0  0  0  0  0
   -0.5199   -0.3390   -0.6690 C   0  0  0  0  0  0
    0.5640   -0.3943    0.4351 C   0  0  1  0  0  0
    0.6179   -1.7637    1.1527 C   0  0  0  0  0  0
    1.8768    0.0733   -0.0432 N   0  0  0  0  0  0
    2.5959   -0.8201   -0.9536 C   0  0  0  0  0  0
    0.2543    0.3131    1.2064 H   0  0  0  0  0  0
   -2.4382   -0.5754   -0.8787 H   0  0  0  0  0  0
   -0.2946   -1.0402   -1.4733 H   0  0  0  0  0  0
   -0.5600    0.6537   -1.1182 H   0  0  0  0  0  0
   -0.3040   -1.9535    1.7032 H   0  0  0  0  0  0
    1.4328   -1.7998    1.8769 H   0  0  0  0  0  0
    0.7491   -2.5913    0.4554 H   0  0  0  0  0  0
    3.6684   -0.6236   -0.9386 H   0  0  0  0  0  0
    2.1948   -0.7927   -1.9650 H   0  0  0  0  0  0
    2.4855   -1.8581   -0.6456 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 42  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 41 49  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
M  END
> <s_m_entry_id>
7230

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34108.5021394793

> <r_psp_Prime_Solv_GB>
-5196.27448798832

> <r_psp_Prime_Coulomb>
-26462.3345251145

> <r_psp_Prime_vdW>
-4051.56377736756

> <r_psp_Prime_Covalent>
4424.23347009313

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.13576025636

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.174524858138

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
469.212409477015

> <r_psp_Prime_Bond_SGB>
49976.7353390367

> <r_psp_Prime_Angle_Covalent>
2226.35885677443

> <r_psp_Prime_Angle_SGB>
-21649.2298474072

> <r_psp_Prime_Torsion_Covalent>
1728.66220384168

> <r_psp_Prime_NB14_LJ>
4239.49428489222

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25577.9113631549

> <r_psp_Prime_NB14_SGB>
-15630.0032133852

> <r_psp_Prime_NBShort_LJ>
-7876.2185330792

> <r_psp_Prime_NBShort_Lipo>
-2176.13576025636

> <r_psp_Prime_NBShort_Elec>
-53058.0411091496

> <r_psp_Prime_NBShort_SGB>
18023.3271961937

> <r_psp_Prime_NBLong_LJ>
-414.839529180573

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.79522088021

> <r_psp_Prime_NBLong_SGB>
-1169.84931716084

> <r_psp_Prime_Self_SGB>
-34747.2546452655

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
154

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oW0NIM10pW0NASF0oW0NIM10pW0NIMl1bT0hdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0030

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0030

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
40.417247

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,44600313-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2176

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.82517973359403

> <r_i_glide_ligand_efficiency>
-0.326049155566418

> <r_i_glide_ligand_efficiency_sa>
-0.940488508033212

> <r_i_glide_ligand_efficiency_ln>
-1.87292458434945

> <r_i_glide_gscore>
-7.82517973359403

> <r_i_glide_evdw>
-40.7400283813477

> <r_i_glide_ecoul>
-0.504245579242706

> <r_i_glide_energy>
-41.2442739605904

> <r_i_glide_einternal>
6.0591869354248

> <r_i_glide_emodel>
-57.5210004492957

> <i_i_glide_confnum>
56

> <i_i_glide_posenum>
107

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
44600313

> <s_rge_R1_s_m_title>
44600313

> <s_rge_R1_s_m_entry_id>
17789

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.910

> <s_rge_R1_s_m_smiles>
[*]N(C)C(C)CO

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
751

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
910

> <r_rge_R1_r_sd_MW>
89.1362

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
32.26

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.3777

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCC(C)NC

> <i_rge_R1_i_sd_canvasUID>
851

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCC(C)NC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
fe8ef742947713b72b8c0baf592e07f50654017d4103f2120efd9267

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-42.9541163329413

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.31851597517743

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.60765760189952

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0769197749573323

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.8534648817108

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
20.339939290624

> <r_psp_MMGBSA_dG_Bind_vdW>
-40.652812593542

> <r_psp_Lig_Strain_Energy>
9.88580675102054

> <r_psp_Lig_Strain_Coulomb>
-0.153063759713582

> <r_psp_Lig_Strain_Covalent>
5.60785847001049

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0990159148216703

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.235970147847098

> <r_psp_Lig_Strain_vdW>
4.76599810339243

> <r_psp_Ligand_Energy>
29.7030175874505

> <r_psp_Ligand_Coulomb>
0.899804803687339

> <r_psp_Ligand_Covalent>
28.2192866698161

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.75766303716767

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.0626469163591

> <r_psp_Ligand_vdW>
12.4042360674738

> <r_psp_Complex_Energy>
-34108.5021394793

> <r_psp_Complex_Coulomb>
-26462.3345251145

> <r_psp_Complex_Covalent>
4424.23347009313

> <r_psp_Complex_Hbond>
-550.174524858138

> <r_psp_Complex_Lipo>
-2176.13576025636

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5196.27448798832

> <r_psp_Complex_vdW>
-4051.56377736756

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-52.8399230839059

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.16545221550405

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0769197749571049

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.7544489668844

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
20.575909438473

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-45.4188106969391

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.78975484720589

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.68463227080883

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.280891074437

> <r_i_glide_lipo>
-4.50276340842007

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.24885207070253

> <r_i_glide_erotb>
1.03907400148235

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2030

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   329.441

> <r_qp_dipole>
     6.474

> <r_qp_SASA>
   633.976

> <r_qp_FOSA>
   382.723

> <r_qp_FISA>
    88.841

> <r_qp_PISA>
   162.412

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1122.381

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.200

> <r_qp_dip^2/V>
   0.0373433

> <r_qp_ACxDN^.5/SA>
   0.0142066

> <r_qp_glob>
   0.8238583

> <r_qp_QPpolrz>
    36.462

> <r_qp_QPlogPC16>
    11.084

> <r_qp_QPlogPoct>
    19.213

> <r_qp_QPlogPw>
    11.146

> <r_qp_QPlogPo/w>
     2.864

> <r_qp_QPlogS>
    -3.527

> <r_qp_CIQPlogS>
    -3.172

> <r_qp_QPlogHERG>
    -5.883

> <r_qp_QPPCaco>
   355.077

> <r_qp_QPlogBB>
    -0.272

> <r_qp_QPPMDCK>
   178.724

> <r_qp_QPlogKp>
    -4.071

> <r_qp_IP(eV)>
     7.857

> <r_qp_EA(eV)>
     0.364

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.292

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    89.360

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    70.789

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00830256164068879

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,44689002
                    3D
 Structure written by MMmdl.
 49 52  0  0  1  0            999 V2000
   -3.1971    1.6366    0.0500 C   0  0  0  0  0  0
   -2.1486    0.7105    0.0243 C   0  0  0  0  0  0
   -0.7807    1.0981    0.0562 C   0  0  0  0  0  0
   -0.4783    2.4699    0.1173 C   0  0  0  0  0  0
   -1.5186    3.3970    0.1453 C   0  0  0  0  0  0
   -2.8479    2.9854    0.1117 C   0  0  0  0  0  0
    0.0195   -0.1006    0.0137 C   0  0  0  0  0  0
   -0.8775   -1.1792   -0.0300 C   0  0  0  0  0  0
   -2.1576   -0.6613   -0.0325 N   0  0  0  0  0  0
   -0.5976   -2.6046   -0.0845 C   0  0  0  0  0  0
   -1.6813   -3.4069   -0.0255 N   0  0  0  0  0  0
    0.5530   -3.0358   -0.1638 O   0  0  0  0  0  0
   -1.6709   -4.8702   -0.0835 C   0  0  0  0  0  0
   -2.9501   -5.5061    0.5130 C   0  0  0  0  0  0
   -2.9711   -7.0454    0.4351 C   0  0  0  0  0  0
   -2.6833   -7.5592   -0.9845 C   0  0  0  0  0  0
   -1.3524   -7.0046   -1.5174 C   0  0  0  0  0  0
   -1.2964   -5.4649   -1.4676 C   0  0  0  0  0  0
   -4.2327    1.3306    0.0248 H   0  0  0  0  0  0
    0.5466    2.8087    0.1427 H   0  0  0  0  0  0
   -1.2904    4.4517    0.1937 H   0  0  0  0  0  0
   -3.6292    3.7310    0.1340 H   0  0  0  0  0  0
   -2.9725   -1.2558   -0.0678 H   0  0  0  0  0  0
   -2.5936   -2.9762   -0.0286 H   0  0  0  0  0  0
   -0.8747   -5.1965    0.5910 H   0  0  0  0  0  0
   -3.0751   -5.1972    1.5520 H   0  0  0  0  0  0
   -3.8175   -5.1336   -0.0345 H   0  0  0  0  0  0
   -2.2285   -7.4515    1.1239 H   0  0  0  0  0  0
   -3.9367   -7.4201    0.7768 H   0  0  0  0  0  0
   -2.6601   -8.6496   -0.9876 H   0  0  0  0  0  0
   -3.4960   -7.2689   -1.6523 H   0  0  0  0  0  0
   -0.5298   -7.4137   -0.9289 H   0  0  0  0  0  0
   -1.1913   -7.3473   -2.5403 H   0  0  0  0  0  0
   -1.9928   -5.0809   -2.2145 H   0  0  0  0  0  0
   -0.3005   -5.1364   -1.7675 H   0  0  0  0  0  0
    1.5414   -0.1064    0.0303 C   0  0  0  0  0  0
    2.0678    0.0024    1.3828 N   0  0  0  0  0  0
    2.5052    1.1512    2.0005 C   0  0  0  0  0  0
    2.9278    0.8703    3.2926 C   0  0  0  0  0  0
    3.4238    1.7525    4.2060 N   0  0  0  0  0  0
    2.7365   -0.5065    3.4591 C   0  0  0  0  0  0
    2.2113   -1.0225    2.2854 C   0  0  0  0  0  0
    1.9687   -1.0011   -0.4202 H   0  0  0  0  0  0
    1.9409    0.7214   -0.5575 H   0  0  0  0  0  0
    2.4795    2.0888    1.4655 H   0  0  0  0  0  0
    3.6544    1.4661    5.1463 H   0  0  0  0  0  0
    3.5561    2.7283    3.9817 H   0  0  0  0  0  0
    2.9600   -1.0724    4.3514 H   0  0  0  0  0  0
    1.9263   -2.0292    2.0168 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 45  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 40 46  1  0  0  0
 40 47  1  0  0  0
 41 42  2  0  0  0
 41 48  1  0  0  0
 42 49  1  0  0  0
M  END
> <s_m_entry_id>
7333

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34153.0636695785

> <r_psp_Prime_Solv_GB>
-5182.49236509492

> <r_psp_Prime_Coulomb>
-26518.9416599304

> <r_psp_Prime_vdW>
-4054.79151147228

> <r_psp_Prime_Covalent>
4424.51729358792

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2174.09583964299

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-551.007052811645

> <r_psp_Prime_Packing>
-55.8446426538108

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.149262767806

> <r_psp_Prime_Bond_SGB>
49995.4471718987

> <r_psp_Prime_Angle_Covalent>
2229.03332030546

> <r_psp_Prime_Angle_SGB>
-21676.2427445247

> <r_psp_Prime_Torsion_Covalent>
1728.33471051466

> <r_psp_Prime_NB14_LJ>
4237.07716007126

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25516.7302301953

> <r_psp_Prime_NB14_SGB>
-15605.643812352

> <r_psp_Prime_NBShort_LJ>
-7876.98394148183

> <r_psp_Prime_NBShort_Lipo>
-2174.09583964299

> <r_psp_Prime_NBShort_Elec>
-53048.0314851012

> <r_psp_Prime_NBShort_SGB>
18013.2428191673

> <r_psp_Prime_NBLong_LJ>
-414.88473006171

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1012.35959497538

> <r_psp_Prime_NBLong_SGB>
-1154.88379178803

> <r_psp_Prime_Self_SGB>
-34754.4120074962

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
257

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdYyhbTkgyXSlbY0hdbjFbQ0gyXWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0009

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0009

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
28.827234

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,44689002-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
58

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-9.69237547665283

> <r_i_glide_ligand_efficiency>
-0.387695019066113

> <r_i_glide_ligand_efficiency_sa>
-1.13362711154975

> <r_i_glide_ligand_efficiency_ln>
-2.29738344502131

> <r_i_glide_gscore>
-9.69237547665283

> <r_i_glide_evdw>
-43.8120079040527

> <r_i_glide_ecoul>
-1.19648373126984

> <r_i_glide_energy>
-45.0084916353226

> <r_i_glide_einternal>
1.4407844543457

> <r_i_glide_emodel>
-69.1245604938313

> <i_i_glide_confnum>
68

> <i_i_glide_posenum>
157

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
44689002

> <s_rge_R1_s_m_title>
44689002

> <s_rge_R1_s_m_entry_id>
16011

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.72

> <s_rge_R1_s_m_smiles>
[*]Cn(c1)ccc1N

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
20

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
72

> <r_rge_R1_r_sd_MW>
96.1304

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
30.95

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.0184

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cn(c1)ccc1N

> <i_rge_R1_i_sd_canvasUID>
20

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cn(c1)ccc1N

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
3b6b0136604d9d93166123d8005d32f2df41fa7658a3faf8a4fe918e

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-28.6143923580021

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.88458508537951

> <r_psp_MMGBSA_dG_Bind_Covalent>
8.45965288638945

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.909447728464329

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.3557225604641

> <r_psp_MMGBSA_dG_Bind_Packing>
-2.26601898134504e-007

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
33.7268647297751

> <r_psp_MMGBSA_dG_Bind_vdW>
-41.6511543731681

> <r_psp_Lig_Strain_Energy>
8.66381282300264

> <r_psp_Lig_Strain_Coulomb>
-1.17409393273769

> <r_psp_Lig_Strain_Covalent>
8.4598537545012

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.00411697855427051

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.332655675132742

> <r_psp_Lig_Strain_vdW>
1.70659169781768

> <r_psp_Ligand_Energy>
-29.1982364867023

> <r_psp_Ligand_Coulomb>
-54.1412609020556

> <r_psp_Ligand_Covalent>
25.651114880125

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.21548474504463

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.66744946210525

> <r_psp_Ligand_vdW>
10.1748437423781

> <r_psp_Complex_Energy>
-34153.0636695785

> <r_psp_Complex_Coulomb>
-26518.9416599304

> <r_psp_Complex_Covalent>
4424.51729358792

> <r_psp_Complex_Hbond>
-551.007052811645

> <r_psp_Complex_Lipo>
-2174.09583964299

> <r_psp_Complex_Packing>
-55.8446426538108

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5182.49236509492

> <r_psp_Complex_vdW>
-4054.79151147228

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-37.2782051809481

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.71049115268033

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.909447728464102

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.3598395390136

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-2.26601947872496e-007

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
34.0595204049096

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-43.3577460709903

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.14457569432008

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.71686354148012

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-6.78246849298912

> <r_i_glide_lipo>
-5.56351010301854

> <r_i_glide_hbond>
-0.057688958796228

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.53540883126186

> <r_i_glide_erotb>
0.834305371316917

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
27

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   336.436

> <r_qp_dipole>
     6.952

> <r_qp_SASA>
   644.642

> <r_qp_FOSA>
   270.032

> <r_qp_FISA>
   108.215

> <r_qp_PISA>
   266.395

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1126.871

> <r_qp_donorHB>
     3.500

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0428844

> <r_qp_ACxDN^.5/SA>
   0.0116085

> <r_qp_glob>
   0.8123864

> <r_qp_QPpolrz>
    38.277

> <r_qp_QPlogPC16>
    12.108

> <r_qp_QPlogPoct>
    20.258

> <r_qp_QPlogPw>
    11.782

> <r_qp_QPlogPo/w>
     3.200

> <r_qp_QPlogS>
    -4.060

> <r_qp_CIQPlogS>
    -3.949

> <r_qp_QPlogHERG>
    -6.564

> <r_qp_QPPCaco>
   232.593

> <r_qp_QPlogBB>
    -0.433

> <r_qp_QPPMDCK>
   113.135

> <r_qp_QPlogKp>
    -4.158

> <r_qp_IP(eV)>
     7.071

> <r_qp_EA(eV)>
     0.624

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.464

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    88.040

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    78.098

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0020362468405239

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,44689002
                    3D
 Structure written by MMmdl.
 49 52  0  0  1  0            999 V2000
   -3.4191   -1.6365   -0.5283 C   0  0  0  0  0  0
   -2.3501   -0.7397   -0.4215 C   0  0  0  0  0  0
   -0.9973   -1.1664   -0.2865 C   0  0  0  0  0  0
   -0.7429   -2.5505   -0.2303 C   0  0  0  0  0  0
   -1.8047   -3.4467   -0.3346 C   0  0  0  0  0  0
   -3.1124   -2.9960   -0.4845 C   0  0  0  0  0  0
   -0.1801    0.0271   -0.2264 C   0  0  0  0  0  0
   -1.0467    1.1247   -0.2747 C   0  0  0  0  0  0
   -2.3304    0.6350   -0.4078 N   0  0  0  0  0  0
   -0.7278    2.5405   -0.2058 C   0  0  0  0  0  0
   -1.7787    3.3754   -0.3432 N   0  0  0  0  0  0
    0.4299    2.9303   -0.0440 O   0  0  0  0  0  0
   -1.7242    4.8380   -0.2937 C   0  0  0  0  0  0
   -2.9462    5.5093   -0.9663 C   0  0  0  0  0  0
   -2.9201    7.0492   -0.9036 C   0  0  0  0  0  0
   -2.6927    7.5685    0.5251 C   0  0  0  0  0  0
   -1.4131    6.9747    1.1365 C   0  0  0  0  0  0
   -1.4091    5.4334    1.1050 C   0  0  0  0  0  0
   -4.4400   -1.3003   -0.6340 H   0  0  0  0  0  0
    0.2623   -2.9246   -0.1067 H   0  0  0  0  0  0
   -1.6099   -4.5084   -0.2971 H   0  0  0  0  0  0
   -3.9113   -3.7188   -0.5625 H   0  0  0  0  0  0
   -3.1297    1.2480   -0.4743 H   0  0  0  0  0  0
   -2.7028    2.9738   -0.3947 H   0  0  0  0  0  0
   -0.8805    5.1311   -0.9242 H   0  0  0  0  0  0
   -3.0244    5.1932   -2.0076 H   0  0  0  0  0  0
   -3.8546    5.1712   -0.4644 H   0  0  0  0  0  0
   -2.1285    7.4239   -1.5546 H   0  0  0  0  0  0
   -3.8531    7.4518   -1.3000 H   0  0  0  0  0  0
   -2.6318    8.6576    0.5197 H   0  0  0  0  0  0
   -3.5511    7.3137    1.1490 H   0  0  0  0  0  0
   -0.5452    7.3479    0.5902 H   0  0  0  0  0  0
   -1.2961    7.3238    2.1633 H   0  0  0  0  0  0
   -2.1608    5.0812    1.8136 H   0  0  0  0  0  0
   -0.4440    5.0741    1.4653 H   0  0  0  0  0  0
    3.1367   -3.1141   -3.4309 C   0  0  0  0  0  0
    2.9839   -2.2284   -2.2912 N   0  0  0  0  0  0
    1.8393   -1.5629   -1.9255 C   0  0  0  0  0  0
    2.0672   -0.7834   -0.7917 C   0  0  0  0  0  0
    1.1954    0.0327   -0.1117 N   0  0  0  0  0  0
    3.4255   -0.9647   -0.4992 C   0  0  0  0  0  0
    3.9702   -1.8470   -1.4180 C   0  0  0  0  0  0
    2.4330   -2.8358   -4.2165 H   0  0  0  0  0  0
    2.9300   -4.1366   -3.1138 H   0  0  0  0  0  0
    4.1565   -3.0578   -3.8134 H   0  0  0  0  0  0
    0.9374   -1.7014   -2.5040 H   0  0  0  0  0  0
    1.6051    0.7839    0.4251 H   0  0  0  0  0  0
    3.9617   -0.4944    0.3121 H   0  0  0  0  0  0
    4.9737   -2.2319   -1.5249 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 46  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 40 47  1  0  0  0
 41 42  2  0  0  0
 41 48  1  0  0  0
 42 49  1  0  0  0
M  END
> <s_m_entry_id>
7885

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34147.5404612238

> <r_psp_Prime_Solv_GB>
-5187.97816300499

> <r_psp_Prime_Coulomb>
-26495.1603212235

> <r_psp_Prime_vdW>
-4065.05853872625

> <r_psp_Prime_Covalent>
4421.44542382406

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2174.42199221968

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.114335885863

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.637964109522

> <r_psp_Prime_Bond_SGB>
49973.3915997507

> <r_psp_Prime_Angle_Covalent>
2226.12620458756

> <r_psp_Prime_Angle_SGB>
-21662.2438267219

> <r_psp_Prime_Torsion_Covalent>
1727.68125512697

> <r_psp_Prime_NB14_LJ>
4237.11188258172

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25506.4104499801

> <r_psp_Prime_NB14_SGB>
-15605.7989301409

> <r_psp_Prime_NBShort_LJ>
-7887.0481462209

> <r_psp_Prime_NBShort_Lipo>
-2174.42199221968

> <r_psp_Prime_NBShort_Elec>
-53020.0504994073

> <r_psp_Prime_NBShort_SGB>
18011.8310088238

> <r_psp_Prime_NBLong_LJ>
-415.122275087071

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.47972820371

> <r_psp_Prime_NBLong_SGB>
-1163.1742190768

> <r_psp_Prime_Self_SGB>
-34741.9837956399

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
809

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtOSF1jKFtjSF1bY0hdMylbY0hdbjNbQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.810812

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,44689002-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
60

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.49802344796242

> <r_i_glide_ligand_efficiency>
-0.339920937918497

> <r_i_glide_ligand_efficiency_sa>
-0.993934850997188

> <r_i_glide_ligand_efficiency_ln>
-2.01428622237961

> <r_i_glide_gscore>
-8.49802344796242

> <r_i_glide_evdw>
-44.2476119995117

> <r_i_glide_ecoul>
-0.0301673319190741

> <r_i_glide_energy>
-44.2777793314308

> <r_i_glide_einternal>
1.68547928333282

> <r_i_glide_emodel>
-64.8727255044945

> <i_i_glide_confnum>
30

> <i_i_glide_posenum>
305

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
44689002

> <s_rge_R1_s_m_title>
44689002

> <s_rge_R1_s_m_entry_id>
16013

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.72

> <s_rge_R1_s_m_smiles>
[*]Nc1ccn(C)c1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
20

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
72

> <r_rge_R1_r_sd_MW>
96.1304

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
30.95

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.0184

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cn(c1)ccc1N

> <i_rge_R1_i_sd_canvasUID>
20

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cn(c1)ccc1N

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
4213f49b782a33eece76db61ca6ea47c32da9404b5077a22a45c84d5

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-41.1129187951374

> <r_psp_MMGBSA_dG_Bind_Coulomb>
3.54394825329655

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.82828574302221

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.016730802681991

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.5345410319442

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.8965984551687

> <r_psp_MMGBSA_dG_Bind_vdW>
-53.8304794119167

> <r_psp_Lig_Strain_Energy>
2.66243645386265

> <r_psp_Lig_Strain_Coulomb>
-1.27270431812718

> <r_psp_Lig_Strain_Covalent>
2.82848661113414

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.00773959340111774

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.349277464650584

> <r_psp_Lig_Strain_vdW>
0.765116289606265

> <r_psp_Ligand_Energy>
-11.1765016948236

> <r_psp_Ligand_Coulomb>
-39.7884555337786

> <r_psp_Ligand_Covalent>
28.2106122596256

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.3628188502609

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.3229810975666

> <r_psp_Ligand_vdW>
12.0871415271569

> <r_psp_Complex_Energy>
-34147.5404612238

> <r_psp_Complex_Coulomb>
-26495.1603212235

> <r_psp_Complex_Covalent>
4421.44542382406

> <r_psp_Complex_Hbond>
-550.114335885863

> <r_psp_Complex_Lipo>
-2174.42199221968

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.97816300499

> <r_psp_Complex_vdW>
-4065.05853872625

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-43.7753552489521

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
4.81665257138593

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0167308026817636

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.5268014385379

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.5473209905203

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-54.5955957015276

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.6445167518055

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.46677512770824

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.74499380920313

> <r_i_glide_lipo>
-5.04146059715897

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.07396252235691

> <r_i_glide_erotb>
0.834305371316917

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1076

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   336.436

> <r_qp_dipole>
     4.623

> <r_qp_SASA>
   665.128

> <r_qp_FOSA>
   326.182

> <r_qp_FISA>
    67.146

> <r_qp_PISA>
   271.800

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1148.843

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0186003

> <r_qp_ACxDN^.5/SA>
   0.0053156

> <r_qp_glob>
   0.7975664

> <r_qp_QPpolrz>
    39.850

> <r_qp_QPlogPC16>
    11.739

> <r_qp_QPlogPoct>
    17.270

> <r_qp_QPlogPw>
     8.135

> <r_qp_QPlogPo/w>
     4.535

> <r_qp_QPlogS>
    -5.370

> <r_qp_CIQPlogS>
    -4.666

> <r_qp_QPlogHERG>
    -6.830

> <r_qp_QPPCaco>
   570.233

> <r_qp_QPlogBB>
     0.017

> <r_qp_QPPMDCK>
   298.230

> <r_qp_QPlogKp>
    -3.478

> <r_qp_IP(eV)>
     7.086

> <r_qp_EA(eV)>
     0.261

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.975

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    63.586

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000477509625164407

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,44689002
                    3D
 Structure written by MMmdl.
 49 52  0  0  1  0            999 V2000
   -3.2910    1.7190    0.4342 C   0  0  0  0  0  0
   -2.2377    0.8093    0.2912 C   0  0  0  0  0  0
   -0.8762    1.2190    0.2193 C   0  0  0  0  0  0
   -0.5853    2.5919    0.3021 C   0  0  0  0  0  0
   -1.6317    3.5012    0.4454 C   0  0  0  0  0  0
   -2.9541    3.0705    0.5094 C   0  0  0  0  0  0
   -0.0777    0.0302    0.0694 C   0  0  0  0  0  0
   -0.9547   -1.0605    0.0743 C   0  0  0  0  0  0
   -2.2367   -0.5622    0.1886 N   0  0  0  0  0  0
   -0.6633   -2.4674   -0.1155 C   0  0  0  0  0  0
   -1.6343   -3.3097    0.2930 N   0  0  0  0  0  0
    0.4031   -2.8426   -0.6052 O   0  0  0  0  0  0
   -1.6005   -4.7696    0.1883 C   0  0  0  0  0  0
   -2.5903   -5.4674    1.1521 C   0  0  0  0  0  0
   -2.5845   -7.0045    1.0395 C   0  0  0  0  0  0
   -2.7597   -7.4816   -0.4113 C   0  0  0  0  0  0
   -1.6959   -6.8631   -1.3324 C   0  0  0  0  0  0
   -1.6821   -5.3235   -1.2596 C   0  0  0  0  0  0
   -4.3213    1.3985    0.4856 H   0  0  0  0  0  0
    0.4349    2.9433    0.2552 H   0  0  0  0  0  0
   -1.4138    4.5574    0.5079 H   0  0  0  0  0  0
   -3.7402    3.8030    0.6207 H   0  0  0  0  0  0
   -3.0449   -1.1673    0.1875 H   0  0  0  0  0  0
   -2.4962   -2.9143    0.6378 H   0  0  0  0  0  0
   -0.6158   -5.0753    0.5521 H   0  0  0  0  0  0
   -2.3774   -5.1811    2.1833 H   0  0  0  0  0  0
   -3.6014   -5.1215    0.9304 H   0  0  0  0  0  0
   -1.6443   -7.3914    1.4355 H   0  0  0  0  0  0
   -3.3721   -7.4248    1.6660 H   0  0  0  0  0  0
   -2.7016   -8.5699   -0.4547 H   0  0  0  0  0  0
   -3.7553   -7.2138   -0.7684 H   0  0  0  0  0  0
   -0.7118   -7.2444   -1.0545 H   0  0  0  0  0  0
   -1.8641   -7.1833   -2.3613 H   0  0  0  0  0  0
   -2.5988   -4.9571   -1.7247 H   0  0  0  0  0  0
   -0.8529   -4.9480   -1.8608 H   0  0  0  0  0  0
    1.4789    1.2001   -2.2865 C   0  0  0  0  0  0
    2.0614    0.5625   -1.1136 N   0  0  0  0  0  0
    1.3843    0.0029   -0.0440 C   0  0  0  0  0  0
    2.3200   -0.5477    0.8376 C   0  0  0  0  0  0
    2.0685   -1.1837    2.0196 N   0  0  0  0  0  0
    3.5785   -0.3177    0.2745 C   0  0  0  0  0  0
    3.4040    0.3535   -0.9196 C   0  0  0  0  0  0
    0.5426    0.7099   -2.5556 H   0  0  0  0  0  0
    2.1713    1.1411   -3.1274 H   0  0  0  0  0  0
    1.2887    2.2497   -2.0629 H   0  0  0  0  0  0
    2.8136   -1.5496    2.5943 H   0  0  0  0  0  0
    1.1255   -1.3200    2.3538 H   0  0  0  0  0  0
    4.5260   -0.6180    0.6969 H   0  0  0  0  0  0
    4.1220    0.6995   -1.6488 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 40 46  1  0  0  0
 40 47  1  0  0  0
 41 42  2  0  0  0
 41 48  1  0  0  0
 42 49  1  0  0  0
M  END
> <s_m_entry_id>
7465

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34150.0552630883

> <r_psp_Prime_Solv_GB>
-5193.2355528665

> <r_psp_Prime_Coulomb>
-26504.7209791676

> <r_psp_Prime_vdW>
-4049.57303107821

> <r_psp_Prime_Covalent>
4422.34063585739

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.74575780568

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.867978048229

> <r_psp_Prime_Packing>
-55.8447084190559

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.79126504836

> <r_psp_Prime_Bond_SGB>
49993.3107321864

> <r_psp_Prime_Angle_Covalent>
2227.49548422342

> <r_psp_Prime_Angle_SGB>
-21665.0677474361

> <r_psp_Prime_Torsion_Covalent>
1727.05388658561

> <r_psp_Prime_NB14_LJ>
4237.77466165292

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25578.1163880996

> <r_psp_Prime_NB14_SGB>
-15632.6598685957

> <r_psp_Prime_NBShort_LJ>
-7872.42960522324

> <r_psp_Prime_NBShort_Lipo>
-2177.74575780568

> <r_psp_Prime_NBShort_Elec>
-53099.4914142706

> <r_psp_Prime_NBShort_SGB>
18034.7870200677

> <r_psp_Prime_NBLong_LJ>
-414.918087507892

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.65404700343

> <r_psp_Prime_NBLong_SGB>
-1168.63412239404

> <r_psp_Prime_Self_SGB>
-34754.9715666947

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
389

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKG4zW0NIM10pYyhbTkgyXSlbY0hdW2NIXTMpYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0037

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0037

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
33.870795

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,44689002-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
59

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-9.40473474556673

> <r_i_glide_ligand_efficiency>
-0.376189389822669

> <r_i_glide_ligand_efficiency_sa>
-1.09998444758872

> <r_i_glide_ligand_efficiency_ln>
-2.22920397185678

> <r_i_glide_gscore>
-9.40473474556673

> <r_i_glide_evdw>
-38.9070816040039

> <r_i_glide_ecoul>
-1.21934974193573

> <r_i_glide_energy>
-40.1264313459396

> <r_i_glide_einternal>
1.32498323917389

> <r_i_glide_emodel>
-59.9245421269683

> <i_i_glide_confnum>
8

> <i_i_glide_posenum>
75

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
44689002

> <s_rge_R1_s_m_title>
44689002

> <s_rge_R1_s_m_entry_id>
16012

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.72

> <s_rge_R1_s_m_smiles>
[*]c1c(N)ccn1C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
20

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
72

> <r_rge_R1_r_sd_MW>
96.1304

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
30.95

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.0184

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cn(c1)ccc1N

> <i_rge_R1_i_sd_canvasUID>
20

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cn(c1)ccc1N

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
e3e5aed64bdb9e19ac318fe1cea7c938cc10902d92c4f806ccb95fea

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-41.5805120089572

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.457032863309

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.87968320410073

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.770372965047954

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.2128836133807

> <r_psp_MMGBSA_dG_Bind_Packing>
-6.59918470304888e-005

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
18.7510347369198

> <r_psp_MMGBSA_dG_Bind_vdW>
-35.7708745163086

> <r_psp_Lig_Strain_Energy>
7.31670002220218

> <r_psp_Lig_Strain_Coulomb>
0.282679254115223

> <r_psp_Lig_Strain_Covalent>
4.87988407221281

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.191624348728091

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.34239816161832

> <r_psp_Lig_Strain_vdW>
1.62011418552774

> <r_psp_Ligand_Energy>
-13.2237103455026

> <r_psp_Ligand_Coulomb>
-41.3481323613238

> <r_psp_Ligand_Covalent>
27.0544268318753

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-3.0082418548161

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-5.43480724082536

> <r_psp_Ligand_vdW>
9.51304427958736

> <r_psp_Complex_Energy>
-34150.0552630883

> <r_psp_Complex_Coulomb>
-26504.7209791676

> <r_psp_Complex_Covalent>
4422.34063585739

> <r_psp_Complex_Hbond>
-550.867978048229

> <r_psp_Complex_Lipo>
-2177.74575780568

> <r_psp_Complex_Packing>
-55.8447084190559

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5193.2355528665

> <r_psp_Complex_vdW>
-4049.57303107821

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.8972120311082

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.73971211746539

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.770372965047727

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.4045079621037

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-6.59918470802268e-005

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
18.4086365753028

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-37.3909887018408

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.66322048035829

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.49483072053743

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.85582741351629

> <r_i_glide_lipo>
-5.14023949761307

> <r_i_glide_hbond>
-0.32

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.48368300351665

> <r_i_glide_erotb>
0.667444297053534

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
82

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   336.436

> <r_qp_dipole>
     6.711

> <r_qp_SASA>
   641.027

> <r_qp_FOSA>
   303.218

> <r_qp_FISA>
    90.839

> <r_qp_PISA>
   246.970

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1124.482

> <r_qp_donorHB>
     3.500

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0400558

> <r_qp_ACxDN^.5/SA>
   0.0102147

> <r_qp_glob>
   0.8158125

> <r_qp_QPpolrz>
    39.280

> <r_qp_QPlogPC16>
    11.826

> <r_qp_QPlogPoct>
    20.263

> <r_qp_QPlogPw>
    11.472

> <r_qp_QPlogPo/w>
     3.464

> <r_qp_QPlogS>
    -4.440

> <r_qp_CIQPlogS>
    -4.112

> <r_qp_QPlogHERG>
    -6.416

> <r_qp_QPPCaco>
   339.920

> <r_qp_QPlogBB>
    -0.129

> <r_qp_QPPMDCK>
   170.492

> <r_qp_QPlogKp>
    -4.098

> <r_qp_IP(eV)>
     7.012

> <r_qp_EA(eV)>
     0.390

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.615

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    92.533

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    75.726

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000975112322170772

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,44689002
                    3D
 Structure written by MMmdl.
 49 52  0  0  1  0            999 V2000
   -3.3217    1.7423   -0.3684 C   0  0  0  0  0  0
   -2.2614    0.8377   -0.2435 C   0  0  0  0  0  0
   -0.9008    1.2537   -0.1920 C   0  0  0  0  0  0
   -0.6187    2.6282   -0.2830 C   0  0  0  0  0  0
   -1.6718    3.5323   -0.4103 C   0  0  0  0  0  0
   -2.9929    3.0953   -0.4500 C   0  0  0  0  0  0
   -0.0940    0.0684   -0.0499 C   0  0  0  0  0  0
   -0.9657   -1.0274   -0.0554 C   0  0  0  0  0  0
   -2.2519   -0.5343   -0.1468 N   0  0  0  0  0  0
   -0.6658   -2.4364    0.1113 C   0  0  0  0  0  0
   -1.6386   -3.2776   -0.2949 N   0  0  0  0  0  0
    0.4107   -2.8153    0.5748 O   0  0  0  0  0  0
   -1.5890   -4.7398   -0.2300 C   0  0  0  0  0  0
   -1.6173   -5.3360    1.2032 C   0  0  0  0  0  0
   -1.6152   -6.8772    1.2320 C   0  0  0  0  0  0
   -2.7020   -7.4808    0.3282 C   0  0  0  0  0  0
   -2.5792   -6.9609   -1.1132 C   0  0  0  0  0  0
   -2.6015   -5.4212   -1.1823 C   0  0  0  0  0  0
   -4.3512    1.4170   -0.4033 H   0  0  0  0  0  0
    0.4001    2.9852   -0.2567 H   0  0  0  0  0  0
   -1.4599    4.5892   -0.4798 H   0  0  0  0  0  0
   -3.7842    3.8241   -0.5490 H   0  0  0  0  0  0
   -3.0570   -1.1432   -0.1394 H   0  0  0  0  0  0
   -2.5133   -2.8815   -0.6049 H   0  0  0  0  0  0
   -0.6136   -5.0250   -0.6331 H   0  0  0  0  0  0
   -0.7710   -4.9711    1.7868 H   0  0  0  0  0  0
   -2.5206   -4.9919    1.7094 H   0  0  0  0  0  0
   -0.6374   -7.2414    0.9125 H   0  0  0  0  0  0
   -1.7479   -7.2281    2.2562 H   0  0  0  0  0  0
   -2.6313   -8.5692    0.3380 H   0  0  0  0  0  0
   -3.6882   -7.2346    0.7250 H   0  0  0  0  0  0
   -1.6497   -7.3282   -1.5513 H   0  0  0  0  0  0
   -3.3841   -7.3705   -1.7248 H   0  0  0  0  0  0
   -3.6084   -5.0911   -0.9206 H   0  0  0  0  0  0
   -2.4226   -5.1050   -2.2113 H   0  0  0  0  0  0
    1.5572    1.4188    2.1843 C   0  0  0  0  0  0
    2.0864    0.6767    1.0484 N   0  0  0  0  0  0
    3.4195    0.4177    0.8305 C   0  0  0  0  0  0
    3.5790   -0.3626   -0.3016 C   0  0  0  0  0  0
    4.7481   -0.8196   -0.8338 N   0  0  0  0  0  0
    2.2843   -0.5896   -0.7746 C   0  0  0  0  0  0
    1.3653    0.0447    0.0538 C   0  0  0  0  0  0
    2.2467    1.3538    3.0269 H   0  0  0  0  0  0
    0.5873    1.0173    2.4797 H   0  0  0  0  0  0
    1.4437    2.4657    1.9037 H   0  0  0  0  0  0
    4.1590    0.8119    1.5119 H   0  0  0  0  0  0
    4.7582   -1.4331   -1.6360 H   0  0  0  0  0  0
    5.6420   -0.5951   -0.4216 H   0  0  0  0  0  0
    2.0329   -1.1741   -1.6476 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 46  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 40 47  1  0  0  0
 40 48  1  0  0  0
 41 42  2  0  0  0
 41 49  1  0  0  0
M  END
> <s_m_entry_id>
7410

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34174.4482227742

> <r_psp_Prime_Solv_GB>
-5185.60632948072

> <r_psp_Prime_Coulomb>
-26528.5444700335

> <r_psp_Prime_vdW>
-4061.79231905583

> <r_psp_Prime_Covalent>
4421.73985458833

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.12954594682

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.862878858067

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.726311768964

> <r_psp_Prime_Bond_SGB>
50002.1305029129

> <r_psp_Prime_Angle_Covalent>
2225.2730846001

> <r_psp_Prime_Angle_SGB>
-21679.061078776

> <r_psp_Prime_Torsion_Covalent>
1728.74045821926

> <r_psp_Prime_NB14_LJ>
4237.44335511339

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25479.3729360513

> <r_psp_Prime_NB14_SGB>
-15602.9700499488

> <r_psp_Prime_NBShort_LJ>
-7883.70061664052

> <r_psp_Prime_NBShort_Lipo>
-2173.12954594682

> <r_psp_Prime_NBShort_Elec>
-53026.2285501565

> <r_psp_Prime_NBShort_SGB>
18016.0588778616

> <r_psp_Prime_NBLong_LJ>
-415.5350575287

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.31114407169

> <r_psp_Prime_NBLong_SGB>
-1161.27845554027

> <r_psp_Prime_Self_SGB>
-34760.4861259902

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
334

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11uMVtjSF1jKFtOSDJdKVtjSF1jMS1jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0041

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0041

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
31.777044

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,44689002-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
62

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-9.29925237510651

> <r_i_glide_ligand_efficiency>
-0.371970095004261

> <r_i_glide_ligand_efficiency_sa>
-1.08764715471018

> <r_i_glide_ligand_efficiency_ln>
-2.20420148900614

> <r_i_glide_gscore>
-9.29925237510651

> <r_i_glide_evdw>
-41.3080902099609

> <r_i_glide_ecoul>
-3.87548279762268

> <r_i_glide_energy>
-45.1835730075836

> <r_i_glide_einternal>
4.25003528594971

> <r_i_glide_emodel>
-63.8168736812077

> <i_i_glide_confnum>
24

> <i_i_glide_posenum>
118

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
44689002

> <s_rge_R1_s_m_title>
44689002

> <s_rge_R1_s_m_entry_id>
16015

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.72

> <s_rge_R1_s_m_smiles>
[*]c1cc(N)cn1C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
20

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
72

> <r_rge_R1_r_sd_MW>
96.1304

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
30.95

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.0184

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cn(c1)ccc1N

> <i_rge_R1_i_sd_canvasUID>
20

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cn(c1)ccc1N

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
147cfab5f9797d2087c5dbe04999fbe532b314a7dafc9d148d79fc81

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-44.7381264274954

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-8.57441942151854

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.03580360599244

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.765273774885713

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.2516701237478

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
31.1974916318832

> <r_psp_MMGBSA_dG_Bind_vdW>
-48.3800583451243

> <r_psp_Lig_Strain_Energy>
4.5894479187462

> <r_psp_Lig_Strain_Coulomb>
1.21190225345843

> <r_psp_Lig_Strain_Covalent>
3.03600447410462

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0391995470729358

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.674564394366001

> <r_psp_Lig_Strain_vdW>
0.976906038476189

> <r_psp_Ligand_Energy>
-34.4590556128975

> <r_psp_Ligand_Coulomb>
-61.0542366689913

> <r_psp_Ligand_Covalent>
28.2975251609231

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.35324348559578

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.2520407500139

> <r_psp_Ligand_vdW>
9.90294013078041

> <r_psp_Complex_Energy>
-34174.4482227742

> <r_psp_Complex_Coulomb>
-26528.5444700335

> <r_psp_Complex_Covalent>
4421.73985458833

> <r_psp_Complex_Hbond>
-550.862878858067

> <r_psp_Complex_Lipo>
-2173.12954594682

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5185.60632948072

> <r_psp_Complex_vdW>
-4061.79231905583

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.3275743461927

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-9.78632167501564

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.765273774885486

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.2908696708155

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
31.8720560262509

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.3569643836054

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.78952505709982

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.68428758564973

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.6042766567781

> <r_i_glide_lipo>
-4.51210495109238

> <r_i_glide_hbond>
-0.32

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.48786479092621

> <r_i_glide_erotb>
0.667444297053534

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
117

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   336.436

> <r_qp_dipole>
     5.030

> <r_qp_SASA>
   653.318

> <r_qp_FOSA>
   306.140

> <r_qp_FISA>
   112.400

> <r_qp_PISA>
   234.777

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1134.274

> <r_qp_donorHB>
     3.500

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0223057

> <r_qp_ACxDN^.5/SA>
   0.0100225

> <r_qp_glob>
   0.8051052

> <r_qp_QPpolrz>
    39.555

> <r_qp_QPlogPC16>
    11.989

> <r_qp_QPlogPoct>
    20.163

> <r_qp_QPlogPw>
    11.565

> <r_qp_QPlogPo/w>
     3.356

> <r_qp_QPlogS>
    -4.653

> <r_qp_CIQPlogS>
    -4.112

> <r_qp_QPlogHERG>
    -6.531

> <r_qp_QPPCaco>
   212.279

> <r_qp_QPlogBB>
    -0.375

> <r_qp_QPPMDCK>
   102.493

> <r_qp_QPlogKp>
    -4.539

> <r_qp_IP(eV)>
     7.051

> <r_qp_EA(eV)>
     0.416

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.635

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    88.240

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    77.466

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000216281704301278

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,44690022
                    3D
 Structure written by MMmdl.
 45 48  0  0  1  0            999 V2000
   -3.3042   -1.7070    0.0868 C   0  0  0  0  0  0
   -2.2502   -0.7900    0.0072 C   0  0  0  0  0  0
   -0.8833   -1.1898   -0.0063 C   0  0  0  0  0  0
   -0.5914   -2.5638    0.0701 C   0  0  0  0  0  0
   -1.6381   -3.4803    0.1517 C   0  0  0  0  0  0
   -2.9641   -3.0576    0.1596 C   0  0  0  0  0  0
   -0.0818    0.0065   -0.0960 C   0  0  0  0  0  0
   -0.9728    1.0901   -0.1233 C   0  0  0  0  0  0
   -2.2545    0.5820   -0.0757 N   0  0  0  0  0  0
   -0.7029    2.5019   -0.2976 C   0  0  0  0  0  0
   -1.6229    3.3221    0.2491 N   0  0  0  0  0  0
    0.3024    2.8985   -0.8887 O   0  0  0  0  0  0
   -1.5914    4.7856    0.2169 C   0  0  0  0  0  0
   -1.8357    5.4175   -1.1796 C   0  0  0  0  0  0
   -1.8427    6.9590   -1.1668 C   0  0  0  0  0  0
   -2.7843    7.5312   -0.0947 C   0  0  0  0  0  0
   -2.4458    6.9743    1.2975 C   0  0  0  0  0  0
   -2.4543    5.4333    1.3266 C   0  0  0  0  0  0
   -4.3375   -1.3924    0.0939 H   0  0  0  0  0  0
    0.4303   -2.9136    0.0696 H   0  0  0  0  0  0
   -1.4168   -4.5361    0.2109 H   0  0  0  0  0  0
   -3.7500   -3.7960    0.2248 H   0  0  0  0  0  0
   -3.0658    1.1818   -0.1107 H   0  0  0  0  0  0
   -2.4444    2.9087    0.6645 H   0  0  0  0  0  0
   -0.5684    5.0694    0.4784 H   0  0  0  0  0  0
   -1.0852    5.0723   -1.8919 H   0  0  0  0  0  0
   -2.8036    5.0800   -1.5536 H   0  0  0  0  0  0
   -0.8293    7.3213   -0.9863 H   0  0  0  0  0  0
   -2.1268    7.3359   -2.1502 H   0  0  0  0  0  0
   -2.7192    8.6199   -0.0851 H   0  0  0  0  0  0
   -3.8181    7.2885   -0.3463 H   0  0  0  0  0  0
   -1.4623    7.3357    1.6020 H   0  0  0  0  0  0
   -3.1509    7.3622    2.0339 H   0  0  0  0  0  0
   -3.4876    5.1031    1.2065 H   0  0  0  0  0  0
   -2.1249    5.0903    2.3086 H   0  0  0  0  0  0
    4.5957    1.3298    0.7195 C   0  0  0  0  0  0
    3.3512    0.6203    0.2434 C   0  0  0  0  0  0
    2.1049    0.9234    0.5214 N   0  0  0  0  0  0
    1.3831    0.0256   -0.1317 C   0  0  0  0  0  0
    2.2281   -0.8455   -0.8059 C   0  0  0  0  0  0
    3.5013   -0.4584   -0.5643 O   0  0  0  0  0  0
    4.3630    2.1887    1.3497 H   0  0  0  0  0  0
    5.1893    1.6978   -0.1175 H   0  0  0  0  0  0
    5.2350    0.6665    1.3021 H   0  0  0  0  0  0
    2.0821   -1.7047   -1.4439 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 41  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 40 41  1  0  0  0
 40 45  1  0  0  0
M  END
> <s_m_entry_id>
7542

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34120.7303489653

> <r_psp_Prime_Solv_GB>
-5188.69802779909

> <r_psp_Prime_Coulomb>
-26474.1521127257

> <r_psp_Prime_vdW>
-4059.86236162954

> <r_psp_Prime_Covalent>
4421.50158652366

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.16008234211

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.10681700497

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.919138768514

> <r_psp_Prime_Bond_SGB>
49971.6568709785

> <r_psp_Prime_Angle_Covalent>
2224.87753593514

> <r_psp_Prime_Angle_SGB>
-21653.8723749658

> <r_psp_Prime_Torsion_Covalent>
1728.70491182001

> <r_psp_Prime_NB14_LJ>
4236.68767196511

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25565.8326462366

> <r_psp_Prime_NB14_SGB>
-15627.5922056755

> <r_psp_Prime_NBShort_LJ>
-7881.41544921147

> <r_psp_Prime_NBShort_Lipo>
-2173.16008234211

> <r_psp_Prime_NBShort_Elec>
-53057.3732214111

> <r_psp_Prime_NBShort_SGB>
18026.0453219664

> <r_psp_Prime_NBLong_LJ>
-415.134584383182

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.38846244879

> <r_psp_Prime_NBLong_SGB>
-1163.86348765598

> <r_psp_Prime_Self_SGB>
-34741.0721524467

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
466

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKFtjSF1vMyluYzNbQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.676998

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,44690022-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1367

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-7.72187579854648

> <r_i_glide_ligand_efficiency>
-0.321744824939437

> <r_i_glide_ligand_efficiency_sa>
-0.928072670051915

> <r_i_glide_ligand_efficiency_ln>
-1.84819921238387

> <r_i_glide_gscore>
-7.72187579854648

> <r_i_glide_evdw>
-39.2572822570801

> <r_i_glide_ecoul>
-0.700976729393005

> <r_i_glide_energy>
-39.9582589864731

> <r_i_glide_einternal>
2.47267603874207

> <r_i_glide_emodel>
-56.5409313943764

> <i_i_glide_confnum>
31

> <i_i_glide_posenum>
363

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
44690022

> <s_rge_R1_s_m_title>
44690022

> <s_rge_R1_s_m_entry_id>
17106

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.581

> <s_rge_R1_s_m_smiles>
[*]c1coc(n1)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
460

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
581

> <r_rge_R1_r_sd_MW>
83.0886

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.03

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.1942

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1ncco1

> <i_rge_R1_i_sd_canvasUID>
525

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1ncco1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
afe39f54c2ccd8c00da4b87e16fcadae2ce1a08d6d7a797d6f5c2489

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-40.5836067880373

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.81493786106876

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.58750714119469

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0092119217894151

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.3913778680644

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
27.7699157018224

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.7255019800391

> <r_psp_Lig_Strain_Energy>
5.55600683252175

> <r_psp_Lig_Strain_Coulomb>
0.491252297485136

> <r_psp_Lig_Strain_Covalent>
4.58770800930643

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.051328303448654

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.172207906902827

> <r_psp_Lig_Strain_vdW>
0.253510315378708

> <r_psp_Ligand_Energy>
15.1042985565428

> <r_psp_Ligand_Coulomb>
-11.4213609216139

> <r_psp_Ligand_Covalent>
26.5075535610589

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.24407213656805

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.91616313832037

> <r_psp_Ligand_vdW>
11.1783411919862

> <r_psp_Complex_Energy>
-34120.7303489653

> <r_psp_Complex_Coulomb>
-26474.1521127257

> <r_psp_Complex_Covalent>
4421.50158652366

> <r_psp_Complex_Hbond>
-550.10681700497

> <r_psp_Complex_Lipo>
-2173.16008234211

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.69802779909

> <r_psp_Complex_vdW>
-4059.86236162954

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-46.1396136205076

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.30619015859338

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00921192178918773

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.4427061715078

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
27.597707794921

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-47.9790122954223

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.69098361616822

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.53647542425233

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.71351936474632

> <r_i_glide_lipo>
-4.05868332823464

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.31093192588213

> <r_i_glide_erotb>
0.715750077833241

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2117

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   323.394

> <r_qp_dipole>
     5.213

> <r_qp_SASA>
   617.885

> <r_qp_FOSA>
   335.026

> <r_qp_FISA>
    59.305

> <r_qp_PISA>
   223.553

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1069.832

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0254054

> <r_qp_ACxDN^.5/SA>
   0.0102996

> <r_qp_glob>
   0.8187177

> <r_qp_QPpolrz>
    37.511

> <r_qp_QPlogPC16>
    10.568

> <r_qp_QPlogPoct>
    17.638

> <r_qp_QPlogPw>
    10.051

> <r_qp_QPlogPo/w>
     3.642

> <r_qp_QPlogS>
    -5.398

> <r_qp_CIQPlogS>
    -4.734

> <r_qp_QPlogHERG>
    -5.531

> <r_qp_QPPCaco>
  2713.352

> <r_qp_QPlogBB>
    -0.147

> <r_qp_QPPMDCK>
  1455.187

> <r_qp_QPlogKp>
    -1.633

> <r_qp_IP(eV)>
     8.269

> <r_qp_EA(eV)>
     0.470

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.512

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    68.466

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0254736210711691

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,44690022
                    3D
 Structure written by MMmdl.
 45 48  0  0  1  0            999 V2000
   -3.2988   -1.7051    0.0882 C   0  0  0  0  0  0
   -2.2473   -0.7846    0.0166 C   0  0  0  0  0  0
   -0.8798   -1.1815    0.0014 C   0  0  0  0  0  0
   -0.5831   -2.5548    0.0649 C   0  0  0  0  0  0
   -1.6275   -3.4747    0.1381 C   0  0  0  0  0  0
   -2.9548   -3.0554    0.1493 C   0  0  0  0  0  0
   -0.0837    0.0164   -0.0785 C   0  0  0  0  0  0
   -0.9728    1.0995   -0.0977 C   0  0  0  0  0  0
   -2.2539    0.5885   -0.0565 N   0  0  0  0  0  0
   -0.6982    2.5130   -0.2528 C   0  0  0  0  0  0
   -1.6404    3.3296    0.2606 N   0  0  0  0  0  0
    0.3310    2.9147   -0.7975 O   0  0  0  0  0  0
   -1.6086    4.7933    0.2384 C   0  0  0  0  0  0
   -1.7975    5.4324   -1.1633 C   0  0  0  0  0  0
   -1.8096    6.9739   -1.1425 C   0  0  0  0  0  0
   -2.7954    7.5371   -0.1062 C   0  0  0  0  0  0
   -2.5111    6.9740    1.2954 C   0  0  0  0  0  0
   -2.5170    5.4330    1.3161 C   0  0  0  0  0  0
   -4.3332   -1.3937    0.0969 H   0  0  0  0  0  0
    0.4401   -2.9001    0.0603 H   0  0  0  0  0  0
   -1.4041   -4.5304    0.1878 H   0  0  0  0  0  0
   -3.7387   -3.7964    0.2073 H   0  0  0  0  0  0
   -3.0666    1.1867   -0.0876 H   0  0  0  0  0  0
   -2.4803    2.9138    0.6349 H   0  0  0  0  0  0
   -0.5976    5.0774    0.5429 H   0  0  0  0  0  0
   -1.0174    5.0934   -1.8461 H   0  0  0  0  0  0
   -2.7481    5.0944   -1.5787 H   0  0  0  0  0  0
   -0.8054    7.3383   -0.9199 H   0  0  0  0  0  0
   -2.0560    7.3555   -2.1343 H   0  0  0  0  0  0
   -2.7348    8.6260   -0.0890 H   0  0  0  0  0  0
   -3.8173    7.2920   -0.4004 H   0  0  0  0  0  0
   -1.5410    7.3355    1.6403 H   0  0  0  0  0  0
   -3.2456    7.3566    2.0052 H   0  0  0  0  0  0
   -3.5441    5.1013    1.1534 H   0  0  0  0  0  0
   -2.2264    5.0856    2.3088 H   0  0  0  0  0  0
    4.3538    1.7043    0.9212 C   0  0  0  0  0  0
    3.3354    0.7635    0.3244 C   0  0  0  0  0  0
    3.5635   -0.3043   -0.4035 N   0  0  0  0  0  0
    2.3564   -0.7634   -0.6780 C   0  0  0  0  0  0
    1.3729    0.0396   -0.1199 C   0  0  0  0  0  0
    2.0223    1.0260    0.5445 O   0  0  0  0  0  0
    5.3764    1.4001    0.6964 H   0  0  0  0  0  0
    4.2637    1.7544    2.0063 H   0  0  0  0  0  0
    4.2288    2.7180    0.5402 H   0  0  0  0  0  0
    2.2005   -1.6527   -1.2701 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 41  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 39 45  1  0  0  0
 40 41  1  0  0  0
M  END
> <s_m_entry_id>
7512

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34130.7430155467

> <r_psp_Prime_Solv_GB>
-5189.06315100724

> <r_psp_Prime_Coulomb>
-26479.9367374587

> <r_psp_Prime_vdW>
-4058.06421047307

> <r_psp_Prime_Covalent>
4416.73592575745

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.99829770765

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.164010669887

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.023098594766

> <r_psp_Prime_Bond_SGB>
49973.8404558612

> <r_psp_Prime_Angle_Covalent>
2223.56622326722

> <r_psp_Prime_Angle_SGB>
-21657.4997586992

> <r_psp_Prime_Torsion_Covalent>
1726.14660389547

> <r_psp_Prime_NB14_LJ>
4236.59667604026

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25559.6362759524

> <r_psp_Prime_NB14_SGB>
-15624.798924004

> <r_psp_Prime_NBShort_LJ>
-7880.05170965009

> <r_psp_Prime_NBShort_Lipo>
-2173.99829770765

> <r_psp_Prime_NBShort_Elec>
-53057.2636983197

> <r_psp_Prime_NBShort_SGB>
18025.7217752572

> <r_psp_Prime_NBLong_LJ>
-414.609176863235

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.69068490865

> <r_psp_Prime_NBLong_SGB>
-1164.55677279538

> <r_psp_Prime_Self_SGB>
-34741.7699266271

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
436

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKG8zKVtjSF1uYzNbQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
32.580051

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,44690022-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1368

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-7.58709517011872

> <r_i_glide_ligand_efficiency>
-0.316128965421613

> <r_i_glide_ligand_efficiency_sa>
-0.9118737281161

> <r_i_glide_ligand_efficiency_ln>
-1.81594002332107

> <r_i_glide_gscore>
-7.58709517011872

> <r_i_glide_evdw>
-38.0047302246094

> <r_i_glide_ecoul>
-0.587937772274017

> <r_i_glide_energy>
-38.5926679968834

> <r_i_glide_einternal>
2.19757270812988

> <r_i_glide_emodel>
-53.8460066622291

> <i_i_glide_confnum>
37

> <i_i_glide_posenum>
64

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
44690022

> <s_rge_R1_s_m_title>
44690022

> <s_rge_R1_s_m_entry_id>
17107

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.581

> <s_rge_R1_s_m_smiles>
[*]c1cnc(o1)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
460

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
581

> <r_rge_R1_r_sd_MW>
83.0886

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.03

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.1942

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1ncco1

> <i_rge_R1_i_sd_canvasUID>
525

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1ncco1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
cfac109c8a9e5fcc465fdaf5581998404a0b2ef72aff7e5a0c7a41e3

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-42.3593008075331

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.04316331240989

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.31590597739887

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0664055867064235

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.3199833787244

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.0727093676151

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.318363874605

> <r_psp_Lig_Strain_Energy>
2.81735003660019

> <r_psp_Lig_Strain_Coulomb>
0.402659092945591

> <r_psp_Lig_Strain_Covalent>
1.3161068455127

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0334069812316378

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.165150805377039

> <r_psp_Lig_Strain_vdW>
1.29714188475061

> <r_psp_Ligand_Energy>
6.86732599467669

> <r_psp_Ligand_Coulomb>
-16.9777602032808

> <r_psp_Ligand_Covalent>
25.0134939586411

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.15368199144766

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.584080012263

> <r_psp_Ligand_vdW>
10.569354243027

> <r_psp_Complex_Energy>
-34130.7430155467

> <r_psp_Complex_Coulomb>
-26479.9367374587

> <r_psp_Complex_Covalent>
4416.73592575745

> <r_psp_Complex_Hbond>
-550.164010669887

> <r_psp_Complex_Lipo>
-2173.99829770765

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.06315100724

> <r_psp_Complex_vdW>
-4058.06421047307

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-45.1766508440851

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.44582240539603

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0664055867061961

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.2865763974878

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.2378601729934

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.6155057593601

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.76497086698055

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.64745630047082

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.1385244249008

> <r_i_glide_lipo>
-4.37709416289714

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.93732390798325

> <r_i_glide_erotb>
0.715750077833241

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2216

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   323.394

> <r_qp_dipole>
     8.317

> <r_qp_SASA>
   627.653

> <r_qp_FOSA>
   331.703

> <r_qp_FISA>
    74.099

> <r_qp_PISA>
   221.851

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1081.649

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0639560

> <r_qp_ACxDN^.5/SA>
   0.0101393

> <r_qp_glob>
   0.8119007

> <r_qp_QPpolrz>
    37.968

> <r_qp_QPlogPC16>
    10.771

> <r_qp_QPlogPoct>
    18.374

> <r_qp_QPlogPw>
    10.163

> <r_qp_QPlogPo/w>
     3.597

> <r_qp_QPlogS>
    -5.534

> <r_qp_CIQPlogS>
    -4.734

> <r_qp_QPlogHERG>
    -5.634

> <r_qp_QPPCaco>
  1964.354

> <r_qp_QPlogBB>
    -0.306

> <r_qp_QPPMDCK>
  1026.327

> <r_qp_QPlogKp>
    -1.912

> <r_qp_IP(eV)>
     8.277

> <r_qp_EA(eV)>
     0.731

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.540

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    69.382

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00908600154851509

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,44690158
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.2892   -1.7011    0.1179 C   0  0  0  0  0  0
   -2.2307   -0.7886    0.0470 C   0  0  0  0  0  0
   -0.8658   -1.1945    0.0301 C   0  0  0  0  0  0
   -0.5803   -2.5704    0.0980 C   0  0  0  0  0  0
   -1.6313   -3.4826    0.1719 C   0  0  0  0  0  0
   -2.9555   -3.0539    0.1800 C   0  0  0  0  0  0
   -0.0594   -0.0015   -0.0553 C   0  0  0  0  0  0
   -0.9447    1.0873   -0.0683 C   0  0  0  0  0  0
   -2.2285    0.5839   -0.0231 N   0  0  0  0  0  0
   -0.6676    2.4999   -0.2308 C   0  0  0  0  0  0
   -1.6063    3.3207    0.2826 N   0  0  0  0  0  0
    0.3571    2.8972   -0.7872 O   0  0  0  0  0  0
   -1.5806    4.7841    0.2423 C   0  0  0  0  0  0
   -1.7647    5.4053   -1.1686 C   0  0  0  0  0  0
   -1.7914    6.9468   -1.1688 C   0  0  0  0  0  0
   -2.7871    7.5147   -0.1446 C   0  0  0  0  0  0
   -2.5040    6.9728    1.2656 C   0  0  0  0  0  0
   -2.4981    5.4322    1.3072 C   0  0  0  0  0  0
   -4.3211   -1.3819    0.1256 H   0  0  0  0  0  0
    0.4401   -2.9238    0.0966 H   0  0  0  0  0  0
   -1.4151   -4.5397    0.2242 H   0  0  0  0  0  0
   -3.7453   -3.7887    0.2378 H   0  0  0  0  0  0
   -3.0375    1.1870   -0.0518 H   0  0  0  0  0  0
   -2.4399    2.9068    0.6728 H   0  0  0  0  0  0
   -0.5726    5.0764    0.5486 H   0  0  0  0  0  0
   -0.9768    5.0656   -1.8423 H   0  0  0  0  0  0
   -2.7095    5.0538   -1.5859 H   0  0  0  0  0  0
   -0.7918    7.3240   -0.9472 H   0  0  0  0  0  0
   -2.0374    7.3123   -2.1666 H   0  0  0  0  0  0
   -2.7362    8.6041   -0.1415 H   0  0  0  0  0  0
   -3.8054    7.2566   -0.4395 H   0  0  0  0  0  0
   -1.5384    7.3471    1.6092 H   0  0  0  0  0  0
   -3.2450    7.3586    1.9667 H   0  0  0  0  0  0
   -3.5222    5.0916    1.1443 H   0  0  0  0  0  0
   -2.2100    5.1002    2.3058 H   0  0  0  0  0  0
    4.4507    1.4184    0.8875 C   0  0  0  0  0  0
    3.4027    0.5928    0.3056 N   0  0  0  0  0  0
    2.1225    0.8711    0.5919 N   0  0  0  0  0  0
    1.4041    0.0105   -0.1048 C   0  0  0  0  0  0
    2.2222   -0.8452   -0.8594 C   0  0  0  0  0  0
    3.5123   -0.4403   -0.5907 C   0  0  0  0  0  0
    4.7352   -0.8680   -1.0372 O   0  0  0  0  0  0
    4.6357   -1.5797   -1.6736 H   0  0  0  0  0  0
    5.4171    0.9217    0.7966 H   0  0  0  0  0  0
    4.2431    1.5918    1.9445 H   0  0  0  0  0  0
    4.4872    2.3739    0.3633 H   0  0  0  0  0  0
    1.9089   -1.6382   -1.5222 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 46  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 41  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 40 47  1  0  0  0
 40 41  2  0  0  0
 41 42  1  0  0  0
 42 43  1  0  0  0
M  END
> <s_m_entry_id>
7650

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34146.7829617415

> <r_psp_Prime_Solv_GB>
-5186.16816529711

> <r_psp_Prime_Coulomb>
-26502.5109451687

> <r_psp_Prime_vdW>
-4057.13887790262

> <r_psp_Prime_Covalent>
4419.68106729622

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.76549211823

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.628014563508

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.925241204155

> <r_psp_Prime_Bond_SGB>
49978.2705382082

> <r_psp_Prime_Angle_Covalent>
2224.1327102599

> <r_psp_Prime_Angle_SGB>
-21661.3806819259

> <r_psp_Prime_Torsion_Covalent>
1727.62311583217

> <r_psp_Prime_NB14_LJ>
4237.46957806234

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25546.3667583867

> <r_psp_Prime_NB14_SGB>
-15619.4635727605

> <r_psp_Prime_NBShort_LJ>
-7879.71369096692

> <r_psp_Prime_NBShort_Lipo>
-2173.76549211823

> <r_psp_Prime_NBShort_Elec>
-53065.6334830655

> <r_psp_Prime_NBShort_SGB>
18023.3731920274

> <r_psp_Prime_NBLong_LJ>
-414.894764998043

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.7557795101

> <r_psp_Prime_NBLong_SGB>
-1161.75900991907

> <r_psp_Prime_Self_SGB>
-34745.2086309273

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
574

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKG5uM1tDSDNdKVtjSF1jM1tPSF0pYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0859

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0859

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
32.819919

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,44690158-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
65

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-9.07026624659396

> <r_i_glide_ligand_efficiency>
-0.362810649863758

> <r_i_glide_ligand_efficiency_sa>
-1.0608647746759

> <r_i_glide_ligand_efficiency_ln>
-2.14992491438814

> <r_i_glide_gscore>
-9.07026624659396

> <r_i_glide_evdw>
-39.2151679992676

> <r_i_glide_ecoul>
-4.68981409072876

> <r_i_glide_energy>
-43.9049820899963

> <r_i_glide_einternal>
4.97282648086548

> <r_i_glide_emodel>
-63.0401606696176

> <i_i_glide_confnum>
56

> <i_i_glide_posenum>
68

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
44690158

> <s_rge_R1_s_m_title>
44690158

> <s_rge_R1_s_m_entry_id>
16018

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.73

> <s_rge_R1_s_m_smiles>
[*]c1cc(=O)n(C)[nH]1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
21

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
73

> <r_rge_R1_r_sd_MW>
98.1032

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
37.79

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.2939

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cn1[nH]ccc1=O

> <i_rge_R1_i_sd_canvasUID>
21

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cn1[nH]ccc1=O

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
845903cdbce5a36689794c2c68785ef8dac74cac0bda4a0d8a810823

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-42.1152751959744

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-10.006915546197

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.06018328022947

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.530409480327421

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.8427337882363

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
32.1264250644235

> <r_psp_MMGBSA_dG_Bind_vdW>
-44.9218247257704

> <r_psp_Lig_Strain_Energy>
4.8951601366312

> <r_psp_Lig_Strain_Coulomb>
1.88311903898651

> <r_psp_Lig_Strain_Covalent>
3.06038414834302

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.00893898998326237

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.21676278189369

> <r_psp_Lig_Strain_vdW>
1.15948074121208

> <r_psp_Ligand_Energy>
-9.41664581169886

> <r_psp_Ligand_Coulomb>
-33.5882156794718

> <r_psp_Ligand_Covalent>
26.2143581945861

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.39812599251151

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.7428099989426

> <r_psp_Ligand_vdW>
11.098147664641

> <r_psp_Complex_Energy>
-34146.7829617415

> <r_psp_Complex_Coulomb>
-26502.5109451687

> <r_psp_Complex_Covalent>
4419.68106729622

> <r_psp_Complex_Hbond>
-550.628014563508

> <r_psp_Complex_Lipo>
-2173.76549211823

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5186.16816529711

> <r_psp_Complex_vdW>
-4057.13887790262

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-47.0104353325514

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-11.8900345852235

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.530409480327194

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.8516727782148

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
33.3431878463189

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.081305466987

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.68461100783898

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.52691651175846

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.9825823143989

> <r_i_glide_lipo>
-4.31624351499006

> <r_i_glide_hbond>
-0.32

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.43035946308937

> <r_i_glide_erotb>
0.660567245058171

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
252

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   338.408

> <r_qp_dipole>
     4.152

> <r_qp_SASA>
   649.356

> <r_qp_FOSA>
   324.835

> <r_qp_FISA>
   109.388

> <r_qp_PISA>
   215.133

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1120.211

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0153864

> <r_qp_ACxDN^.5/SA>
   0.0093357

> <r_qp_glob>
   0.8033085

> <r_qp_QPpolrz>
    38.805

> <r_qp_QPlogPC16>
    11.579

> <r_qp_QPlogPoct>
    19.021

> <r_qp_QPlogPw>
    10.669

> <r_qp_QPlogPo/w>
     3.908

> <r_qp_QPlogS>
    -5.930

> <r_qp_CIQPlogS>
    -5.267

> <r_qp_QPlogHERG>
    -5.741

> <r_qp_QPPCaco>
   909.024

> <r_qp_QPlogBB>
    -0.747

> <r_qp_QPPMDCK>
   446.246

> <r_qp_QPlogKp>
    -2.490

> <r_qp_IP(eV)>
     8.141

> <r_qp_EA(eV)>
     0.329

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.657

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    85.214

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00128800213865056

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,44690158
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.3230    1.6376    0.0918 C   0  0  0  0  0  0
   -2.2484    0.7415    0.0632 C   0  0  0  0  0  0
   -0.8930    1.1701    0.0188 C   0  0  0  0  0  0
   -0.6309    2.5516    0.0025 C   0  0  0  0  0  0
   -1.6971    3.4484    0.0315 C   0  0  0  0  0  0
   -3.0133    2.9976    0.0753 C   0  0  0  0  0  0
   -0.0579   -0.0052    0.0047 C   0  0  0  0  0  0
   -0.9221   -1.1096    0.0309 C   0  0  0  0  0  0
   -2.2166   -0.6314    0.0728 N   0  0  0  0  0  0
   -0.5952   -2.5244    0.0576 C   0  0  0  0  0  0
   -1.6489   -3.3631   -0.0296 N   0  0  0  0  0  0
    0.5686   -2.9156    0.1441 O   0  0  0  0  0  0
   -1.5828   -4.8263    0.0002 C   0  0  0  0  0  0
   -1.1536   -5.4352    1.3626 C   0  0  0  0  0  0
   -1.1437   -6.9765    1.3774 C   0  0  0  0  0  0
   -2.4626   -7.5739    0.8611 C   0  0  0  0  0  0
   -2.8042   -7.0414   -0.5397 C   0  0  0  0  0  0
   -2.8475   -5.5011   -0.5841 C   0  0  0  0  0  0
   -4.3487    1.3012    0.1269 H   0  0  0  0  0  0
    0.3841    2.9197   -0.0272 H   0  0  0  0  0  0
   -1.4989    4.5102    0.0219 H   0  0  0  0  0  0
   -3.8153    3.7210    0.0985 H   0  0  0  0  0  0
   -3.0125   -1.2512    0.1086 H   0  0  0  0  0  0
   -2.5766   -2.9666   -0.0286 H   0  0  0  0  0  0
   -0.7883   -5.1056   -0.6968 H   0  0  0  0  0  0
   -0.1658   -5.0729    1.6501 H   0  0  0  0  0  0
   -1.8488   -5.0971    2.1326 H   0  0  0  0  0  0
   -0.3180   -7.3375    0.7622 H   0  0  0  0  0  0
   -0.9456   -7.3349    2.3884 H   0  0  0  0  0  0
   -2.3944   -8.6622    0.8383 H   0  0  0  0  0  0
   -3.2708   -7.3329    1.5534 H   0  0  0  0  0  0
   -2.0626   -7.4021   -1.2541 H   0  0  0  0  0  0
   -3.7617   -7.4483   -0.8672 H   0  0  0  0  0  0
   -3.7174   -5.1764   -0.0104 H   0  0  0  0  0  0
   -3.0076   -5.1759   -1.6131 H   0  0  0  0  0  0
    1.4656    0.0303   -0.0292 C   0  0  0  0  0  0
    2.0563    0.1102    1.3072 N   0  0  0  0  0  0
    1.8347    1.2034    2.0592 N   0  0  0  0  0  0
    2.4799    0.9829    3.1839 C   0  0  0  0  0  0
    3.1454   -0.2471    3.1902 C   0  0  0  0  0  0
    2.8630   -0.7960    1.9563 C   0  0  0  0  0  0
    3.2334   -1.9738    1.3620 O   0  0  0  0  0  0
    3.7228   -2.5268    1.9747 H   0  0  0  0  0  0
    1.8785   -0.8378   -0.5418 H   0  0  0  0  0  0
    1.8254    0.8870   -0.6009 H   0  0  0  0  0  0
    2.4721    1.7031    3.9891 H   0  0  0  0  0  0
    3.7481   -0.6692    3.9804 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 41  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 40 47  1  0  0  0
 40 41  2  0  0  0
 41 42  1  0  0  0
 42 43  1  0  0  0
M  END
> <s_m_entry_id>
7707

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34132.6405918456

> <r_psp_Prime_Solv_GB>
-5194.32126875371

> <r_psp_Prime_Coulomb>
-26473.5483580305

> <r_psp_Prime_vdW>
-4063.3463996959

> <r_psp_Prime_Covalent>
4418.2660135789

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.06825068099

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.369794275852

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.409160791809

> <r_psp_Prime_Bond_SGB>
49978.0833444705

> <r_psp_Prime_Angle_Covalent>
2227.1369375735

> <r_psp_Prime_Angle_SGB>
-21653.9060672086

> <r_psp_Prime_Torsion_Covalent>
1723.71991521359

> <r_psp_Prime_NB14_LJ>
4237.25859262345

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25583.9295938844

> <r_psp_Prime_NB14_SGB>
-15628.3806683903

> <r_psp_Prime_NBShort_LJ>
-7885.72231235529

> <r_psp_Prime_NBShort_Lipo>
-2173.06825068099

> <r_psp_Prime_NBShort_Elec>
-53076.1465330667

> <r_psp_Prime_NBShort_SGB>
18025.2262189048

> <r_psp_Prime_NBLong_LJ>
-414.882679964062

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.66858115181

> <r_psp_Prime_NBLong_SGB>
-1168.56828257043

> <r_psp_Prime_Self_SGB>
-34746.7758139597

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
631

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W09IXWMxW2NIXVtjSF1ubjFbQ0gyXWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0716

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0716

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
31.899354

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,44690158-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
63

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.56211561094889

> <r_i_glide_ligand_efficiency>
-0.342484624437956

> <r_i_glide_ligand_efficiency_sa>
-1.00143111584726

> <r_i_glide_ligand_efficiency_ln>
-2.02947798569454

> <r_i_glide_gscore>
-8.56211561094889

> <r_i_glide_evdw>
-46.0683250427246

> <r_i_glide_ecoul>
-1.95300149917603

> <r_i_glide_energy>
-48.0213265419006

> <r_i_glide_einternal>
5.36114931106567

> <r_i_glide_emodel>
-68.6721978141532

> <i_i_glide_confnum>
25

> <i_i_glide_posenum>
395

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
44690158

> <s_rge_R1_s_m_title>
44690158

> <s_rge_R1_s_m_entry_id>
16016

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.73

> <s_rge_R1_s_m_smiles>
[*]Cn1[nH]ccc1=O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
21

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
73

> <r_rge_R1_r_sd_MW>
98.1032

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
37.79

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.2939

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cn1[nH]ccc1=O

> <i_rge_R1_i_sd_canvasUID>
21

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cn1[nH]ccc1=O

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
5b0a43ff2398418bc2e94474840e379916b919d492f506ed9d1b1f3a

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-43.691601673374

> <r_psp_MMGBSA_dG_Bind_Coulomb>
1.55772583910948

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.74369217363983

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.272189192670567

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.3454389264925

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
22.8771753063329

> <r_psp_MMGBSA_dG_Bind_vdW>
-51.2525668732133

> <r_psp_Lig_Strain_Energy>
13.0881441471159

> <r_psp_Lig_Strain_Coulomb>
7.57170128818443

> <r_psp_Lig_Strain_Covalent>
4.74389304175243

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.072288080064838

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.633826006492029

> <r_psp_Lig_Strain_vdW>
1.47866390373593

> <r_psp_Ligand_Energy>
6.30205056156703

> <r_psp_Ligand_Coulomb>
-16.1902699266083

> <r_psp_Ligand_Covalent>
23.1157955838505

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.19817941702118

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.6466636974557

> <r_psp_Ligand_vdW>
11.2213680188017

> <r_psp_Complex_Energy>
-34132.6405918456

> <r_psp_Complex_Coulomb>
-26473.5483580305

> <r_psp_Complex_Covalent>
4418.2660135789

> <r_psp_Complex_Hbond>
-550.369794275852

> <r_psp_Complex_Lipo>
-2173.06825068099

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5194.32126875371

> <r_psp_Complex_vdW>
-4063.3463996959

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-56.7797458204441

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.01397544911379

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.272189192670339

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.2731508464226

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
23.5110013128269

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-52.7312307769539

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.74766406693496

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.62149610040244

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.3562189282352

> <r_i_glide_lipo>
-4.70494452231238

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.04979140715791

> <r_i_glide_erotb>
0.825709056322713

> <r_i_glide_esite>
-0.0367222607886719

> <i_psp_ExecuteFunction_Internal_Entry_Index>
958

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   338.408

> <r_qp_dipole>
     6.127

> <r_qp_SASA>
   632.606

> <r_qp_FOSA>
   268.703

> <r_qp_FISA>
    88.101

> <r_qp_PISA>
   275.802

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1106.455

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0339328

> <r_qp_ACxDN^.5/SA>
   0.0095829

> <r_qp_glob>
   0.8178139

> <r_qp_QPpolrz>
    37.550

> <r_qp_QPlogPC16>
    11.722

> <r_qp_QPlogPoct>
    18.815

> <r_qp_QPlogPw>
    10.455

> <r_qp_QPlogPo/w>
     4.048

> <r_qp_QPlogS>
    -5.312

> <r_qp_CIQPlogS>
    -5.267

> <r_qp_QPlogHERG>
    -5.795

> <r_qp_QPPCaco>
  1446.898

> <r_qp_QPlogBB>
    -0.616

> <r_qp_QPPMDCK>
   737.504

> <r_qp_QPlogKp>
    -1.692

> <r_qp_IP(eV)>
     8.465

> <r_qp_EA(eV)>
     0.485

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.543

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    85.561

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0335951169968922

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,44750322
                    3D
 Structure written by MMmdl.
 55 57  0  0  1  0            999 V2000
    6.8453    2.3051    0.5183 C   0  0  0  0  0  0
    5.8203    1.3692    0.6954 C   0  0  0  0  0  0
    4.4698    1.7465    0.9376 C   0  0  0  0  0  0
    4.1610    3.1167    1.0006 C   0  0  0  0  0  0
    5.1786    4.0528    0.8259 C   0  0  0  0  0  0
    6.4907    3.6522    0.5904 C   0  0  0  0  0  0
    3.6911    0.5401    1.0644 C   0  0  0  0  0  0
    4.5832   -0.5293    0.9085 C   0  0  0  0  0  0
    5.8389   -0.0041    0.6787 N   0  0  0  0  0  0
    4.3020   -1.9535    0.9053 C   0  0  0  0  0  0
    5.3889   -2.7519    0.9361 N   0  0  0  0  0  0
    3.1474   -2.3816    0.8639 O   0  0  0  0  0  0
    5.3799   -4.2160    0.9501 C   0  0  0  0  0  0
    6.7219   -4.8281    0.4792 C   0  0  0  0  0  0
    6.7476   -6.3686    0.5145 C   0  0  0  0  0  0
    6.3091   -6.9257    1.8782 C   0  0  0  0  0  0
    4.9228   -6.3940    2.2766 C   0  0  0  0  0  0
    4.8612   -4.8535    2.2671 C   0  0  0  0  0  0
    7.8672    2.0080    0.3329 H   0  0  0  0  0  0
    3.1489    3.4476    1.1808 H   0  0  0  0  0  0
    4.9461    5.1068    0.8736 H   0  0  0  0  0  0
    7.2542    4.4052    0.4591 H   0  0  0  0  0  0
    6.6425   -0.5942    0.5195 H   0  0  0  0  0  0
    6.2917   -2.3213    1.0687 H   0  0  0  0  0  0
    4.6655   -4.5244    0.1822 H   0  0  0  0  0  0
    6.9580   -4.4879   -0.5304 H   0  0  0  0  0  0
    7.5211   -4.4679    1.1294 H   0  0  0  0  0  0
    6.0897   -6.7586   -0.2639 H   0  0  0  0  0  0
    7.7485   -6.7278    0.2720 H   0  0  0  0  0  0
    6.2944   -8.0158    1.8467 H   0  0  0  0  0  0
    7.0410   -6.6517    2.6399 H   0  0  0  0  0  0
    4.1736   -6.7890    1.5885 H   0  0  0  0  0  0
    4.6525   -6.7690    3.2646 H   0  0  0  0  0  0
    5.4693   -4.4892    3.0968 H   0  0  0  0  0  0
    3.8361   -4.5385    2.4667 H   0  0  0  0  0  0
   -0.9277    0.1604   -1.1872 C   0  0  0  0  0  0
   -0.1920    0.1628    0.1775 C   0  0  0  0  0  0
   -0.4785   -1.1728    0.9075 C   0  0  0  0  0  0
   -0.8223    1.2880    1.0249 N   0  3  0  0  0  0
    1.3495    0.4205    0.0078 C   0  0  2  0  0  0
    2.1888    0.5008    1.3155 C   0  0  0  0  0  0
    1.6011    1.5875   -0.7638 O   0  0  0  0  0  0
   -0.5247   -0.6130   -1.8428 H   0  0  0  0  0  0
   -0.8293    1.1083   -1.7193 H   0  0  0  0  0  0
   -1.9959   -0.0395   -1.0820 H   0  0  0  0  0  0
   -0.0171   -2.0092    0.3803 H   0  0  0  0  0  0
   -1.5473   -1.3876    0.9661 H   0  0  0  0  0  0
   -0.0971   -1.1922    1.9292 H   0  0  0  0  0  0
   -0.3973    1.3127    1.9406 H   0  0  0  0  0  0
    1.7442   -0.4082   -0.5833 H   0  0  0  0  0  0
    1.9601   -0.3516    1.9527 H   0  0  0  0  0  0
    1.8821    1.3636    1.9079 H   0  0  0  0  0  0
    2.5506    1.6739   -0.8813 H   0  0  0  0  0  0
   -1.8149    1.1341    1.1286 H   0  0  0  0  0  0
   -0.6748    2.1798    0.5736 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 38 46  1  0  0  0
 38 47  1  0  0  0
 38 48  1  0  0  0
 39 49  1  0  0  0
 39 54  1  0  0  0
 39 55  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 50  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
 42 53  1  0  0  0
M  CHG  1  39   1
M  END
> <s_m_entry_id>
7166

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34114.6524635553

> <r_psp_Prime_Solv_GB>
-5299.29518891688

> <r_psp_Prime_Coulomb>
-26384.6441182177

> <r_psp_Prime_vdW>
-4030.43374715114

> <r_psp_Prime_Covalent>
4425.50443759339

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.14392178251

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.387331853875

> <r_psp_Prime_Packing>
-55.8447016662715

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
469.306221559427

> <r_psp_Prime_Bond_SGB>
49973.5469538623

> <r_psp_Prime_Angle_Covalent>
2232.10584832896

> <r_psp_Prime_Angle_SGB>
-21653.4570649302

> <r_psp_Prime_Torsion_Covalent>
1724.09236770501

> <r_psp_Prime_NB14_LJ>
4244.69825433593

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25607.9519192581

> <r_psp_Prime_NB14_SGB>
-15629.3365921375

> <r_psp_Prime_NBShort_LJ>
-7860.01517639059

> <r_psp_Prime_NBShort_Lipo>
-2179.14392178251

> <r_psp_Prime_NBShort_Elec>
-53088.6509924321

> <r_psp_Prime_NBShort_SGB>
18005.237571215

> <r_psp_Prime_NBLong_LJ>
-415.116825096488

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1096.05495495632

> <r_psp_Prime_NBLong_SGB>
-1252.99140560626

> <r_psp_Prime_Self_SGB>
-34742.2946513202

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
90

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NASF0oW09IXSlDKFtDSDNdKShbQ0gzXSlbTkgyXSljKFtuSF0yKUMoPU8pW05IXVtDSF0zW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTM=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0104

> <r_epik_Ionization_Penalty_Charging>
  0.0104

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.0104072387864374

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.888696

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,44750322-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1828

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.28659785495204

> <r_i_glide_ligand_efficiency>
-0.291463914198082

> <r_i_glide_ligand_efficiency_sa>
-0.852245654249719

> <r_i_glide_ligand_efficiency_ln>
-1.72714205334064

> <r_i_glide_gscore>
-7.28659785495204

> <r_i_glide_evdw>
-26.5294609069824

> <r_i_glide_ecoul>
-0.904641091823578

> <r_i_glide_energy>
-27.434101998806

> <r_i_glide_einternal>
0.301851361989975

> <r_i_glide_emodel>
-30.5032103028233

> <i_i_glide_confnum>
2

> <i_i_glide_posenum>
239

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
44750322

> <s_rge_R1_s_m_title>
44750322

> <s_rge_R1_s_m_entry_id>
17528

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.806

> <s_rge_R1_s_m_smiles>
[*]C[C@H](O)C(C)(C)N

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
662

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
806

> <r_rge_R1_r_sd_MW>
103.1628

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
46.25

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.227

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(C)(N)[C@H](C)O

> <i_rge_R1_i_sd_canvasUID>
747

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(C)(N)[C@H](C)O

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
b30672af01ec52df437fe9b1cf97b58d6fd2c38c5a492ff76f8ba6b9

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-25.3963314186985

> <r_psp_MMGBSA_dG_Bind_Coulomb>
80.9775270344726

> <r_psp_MMGBSA_dG_Bind_Covalent>
12.496903433027

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.289726770694415

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.6253218127031

> <r_psp_MMGBSA_dG_Bind_Packing>
-5.9239062572658e-005

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-72.5376239949674

> <r_psp_MMGBSA_dG_Bind_vdW>
-20.4180300686862

> <r_psp_Lig_Strain_Energy>
21.976875649918

> <r_psp_Lig_Strain_Coulomb>
0.985029651982472

> <r_psp_Lig_Strain_Covalent>
12.4971043011392

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.32783643489429

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.870371838530161

> <r_psp_Lig_Strain_vdW>
7.29653342337195

> <r_psp_Ligand_Energy>
5.99490859715499

> <r_psp_Ligand_Coulomb>
-6.70583130917692

> <r_psp_Ligand_Covalent>
22.6010083389538

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.99396763233065

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-20.2057845593259

> <r_psp_Ligand_vdW>
13.2994837590347

> <r_psp_Complex_Energy>
-34114.6524635553

> <r_psp_Complex_Coulomb>
-26384.6441182177

> <r_psp_Complex_Covalent>
4425.50443759339

> <r_psp_Complex_Hbond>
-550.387331853875

> <r_psp_Complex_Lipo>
-2179.14392178251

> <r_psp_Complex_Packing>
-55.8447016662715

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5299.29518891688

> <r_psp_Complex_vdW>
-4030.43374715114

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-47.3732070685655

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
79.9924973824491

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.289726770694188

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.9531582475925

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-5.9239062622396e-005

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-73.407995833496

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-27.714563492063

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.01585325674794

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.52377988512191

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-6.01969161286986

> <r_i_glide_lipo>
-4.61368564232812

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.01083471041655

> <r_i_glide_erotb>
0.800091706915293

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2343

> <s_rge_R1_s_st_Chirality_1>
5_S_7_2_6_16

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   343.468

> <r_qp_dipole>
     6.928

> <r_qp_SASA>
   665.401

> <r_qp_FOSA>
   391.429

> <r_qp_FISA>
   103.541

> <r_qp_PISA>
   170.431

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1176.285

> <r_qp_donorHB>
     5.000

> <r_qp_accptHB>
     5.200

> <r_qp_dip^2/V>
   0.0407984

> <r_qp_ACxDN^.5/SA>
   0.0174745

> <r_qp_glob>
   0.8098850

> <r_qp_QPpolrz>
    38.054

> <r_qp_QPlogPC16>
    12.216

> <r_qp_QPlogPoct>
    22.738

> <r_qp_QPlogPw>
    14.085

> <r_qp_QPlogPo/w>
     2.668

> <r_qp_QPlogS>
    -3.483

> <r_qp_CIQPlogS>
    -3.218

> <r_qp_QPlogHERG>
    -6.147

> <r_qp_QPPCaco>
   257.585

> <r_qp_QPlogBB>
    -0.512

> <r_qp_QPPMDCK>
   126.329

> <r_qp_QPlogKp>
    -4.218

> <r_qp_IP(eV)>
     8.482

> <r_qp_EA(eV)>
     0.519

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.178

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    85.721

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    91.413

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00683108065537744

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,44750322
                    3D
 Structure written by MMmdl.
 54 56  0  0  1  0            999 V2000
    2.4367    2.6684    4.5771 C   0  0  0  0  0  0
    2.5930    2.1024    3.3070 C   0  0  0  0  0  0
    1.4995    1.8835    2.4168 C   0  0  0  0  0  0
    0.2183    2.2810    2.8439 C   0  0  0  0  0  0
    0.0582    2.8475    4.1067 C   0  0  0  0  0  0
    1.1455    3.0328    4.9537 C   0  0  0  0  0  0
    2.0444    1.2700    1.2239 C   0  0  0  0  0  0
    3.4308    1.1896    1.3980 C   0  0  0  0  0  0
    3.7226    1.6636    2.6593 N   0  0  0  0  0  0
    4.4284    0.6334    0.5018 C   0  0  0  0  0  0
    5.7093    0.8918    0.8366 N   0  0  0  0  0  0
    4.1051   -0.0143   -0.4954 O   0  0  0  0  0  0
    6.8940    0.4250    0.1132 C   0  0  0  0  0  0
    8.1604    1.2590    0.4247 C   0  0  0  0  0  0
    9.4235    0.7661   -0.3088 C   0  0  0  0  0  0
    9.6614   -0.7396   -0.1106 C   0  0  0  0  0  0
    8.4305   -1.5577   -0.5326 C   0  0  0  0  0  0
    7.1484   -1.1044    0.1933 C   0  0  0  0  0  0
    3.2739    2.8245    5.2415 H   0  0  0  0  0  0
   -0.6442    2.1573    2.2140 H   0  0  0  0  0  0
   -0.9263    3.1485    4.4338 H   0  0  0  0  0  0
    0.9849    3.4749    5.9262 H   0  0  0  0  0  0
    4.6656    1.6740    3.0196 H   0  0  0  0  0  0
    5.8876    1.3788    1.7020 H   0  0  0  0  0  0
    6.7001    0.6237   -0.9443 H   0  0  0  0  0  0
    7.9897    2.3089    0.1807 H   0  0  0  0  0  0
    8.3588    1.2117    1.4970 H   0  0  0  0  0  0
    9.3282    0.9796   -1.3746 H   0  0  0  0  0  0
   10.2934    1.3270    0.0349 H   0  0  0  0  0  0
   10.5330   -1.0570   -0.6841 H   0  0  0  0  0  0
    9.8945   -0.9403    0.9363 H   0  0  0  0  0  0
    8.2865   -1.4631   -1.6100 H   0  0  0  0  0  0
    8.6071   -2.6174   -0.3440 H   0  0  0  0  0  0
    7.2376   -1.3907    1.2425 H   0  0  0  0  0  0
    6.2989   -1.6556   -0.2121 H   0  0  0  0  0  0
   -1.0853    0.7238   -0.3558 C   0  0  0  0  0  0
    0.2061   -0.0686   -0.0231 C   0  0  0  0  0  0
    0.5187   -0.9586   -1.2539 C   0  0  0  0  0  0
    1.3208    0.8791    0.1147 N   0  0  0  0  0  0
   -0.0099   -0.9710    1.2512 C   0  0  2  0  0  0
    1.1586   -1.9101    1.6276 C   0  0  0  0  0  0
   -1.1622   -1.7884    1.1276 O   0  0  0  0  0  0
   -1.9037    0.0616   -0.6414 H   0  0  0  0  0  0
   -0.9334    1.4092   -1.1913 H   0  0  0  0  0  0
   -1.4446    1.3147    0.4816 H   0  0  0  0  0  0
   -0.2476   -1.7177   -1.4151 H   0  0  0  0  0  0
    1.4725   -1.4776   -1.1510 H   0  0  0  0  0  0
    0.5818   -0.3701   -2.1707 H   0  0  0  0  0  0
    1.8484    0.8519   -0.7467 H   0  0  0  0  0  0
   -0.2071   -0.3304    2.1094 H   0  0  0  0  0  0
    2.0898   -1.3679    1.7822 H   0  0  0  0  0  0
    1.3441   -2.6594    0.8575 H   0  0  0  0  0  0
    0.9480   -2.4452    2.5546 H   0  0  0  0  0  0
   -1.9142   -1.2254    0.9301 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
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 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
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 16 17  1  0  0  0
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 17 18  1  0  0  0
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 18 35  1  0  0  0
 36 37  1  0  0  0
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 36 45  1  0  0  0
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 42 54  1  0  0  0
M  END
> <s_m_entry_id>
7460

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34126.9091479755

> <r_psp_Prime_Solv_GB>
-5182.32928413941

> <r_psp_Prime_Coulomb>
-26484.5886132153

> <r_psp_Prime_vdW>
-4055.91450774616

> <r_psp_Prime_Covalent>
4420.1302741587

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.34368681613

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.610796229646

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.219758821953

> <r_psp_Prime_Bond_SGB>
49985.9906873439

> <r_psp_Prime_Angle_Covalent>
2224.0889862955

> <r_psp_Prime_Angle_SGB>
-21658.5195927054

> <r_psp_Prime_Torsion_Covalent>
1728.82152904125

> <r_psp_Prime_NB14_LJ>
4241.66562646899

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25586.1658579231

> <r_psp_Prime_NB14_SGB>
-15628.9645364378

> <r_psp_Prime_NBShort_LJ>
-7882.71981137473

> <r_psp_Prime_NBShort_Lipo>
-2177.34368681613

> <r_psp_Prime_NBShort_Elec>
-53089.8645016318

> <r_psp_Prime_NBShort_SGB>
18029.6893603332

> <r_psp_Prime_NBLong_LJ>
-414.860322840421

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.11003049339

> <r_psp_Prime_NBLong_SGB>
-1158.91616627734

> <r_psp_Prime_Self_SGB>
-34751.6090363959

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
384

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtOSF1DKFtDSDNdKShbQ0gzXSlbQ0BIXShbQ0gzXSlbT0hdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
39.662492

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,44750322-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1827

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.74160187510023

> <r_i_glide_ligand_efficiency>
-0.309664075004009

> <r_i_glide_ligand_efficiency_sa>
-0.905463247227478

> <r_i_glide_ligand_efficiency_ln>
-1.83499164148594

> <r_i_glide_gscore>
-7.74160187510023

> <r_i_glide_evdw>
-40.5726203918457

> <r_i_glide_ecoul>
-1.39239752292633

> <r_i_glide_energy>
-41.965017914772

> <r_i_glide_einternal>
12.3160610198975

> <r_i_glide_emodel>
-51.137366794995

> <i_i_glide_confnum>
218

> <i_i_glide_posenum>
271

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
44750322

> <s_rge_R1_s_m_title>
44750322

> <s_rge_R1_s_m_entry_id>
17527

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.806

> <s_rge_R1_s_m_smiles>
[*]NC(C)(C)[C@H](C)O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
662

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
806

> <r_rge_R1_r_sd_MW>
103.1628

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
46.25

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.227

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(C)(N)[C@H](C)O

> <i_rge_R1_i_sd_canvasUID>
747

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(C)(N)[C@H](C)O

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
ae5a308fe67af03644831cb4310b41e6854ec4e8c908ee320b4f867c

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-39.7690028521829

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-1.51640348462752

> <r_psp_MMGBSA_dG_Bind_Covalent>
0.73065903143106

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.513191146465033

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.0271791373116

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
32.9639845898928

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.4068727050126

> <r_psp_Lig_Strain_Energy>
9.34694303919295

> <r_psp_Lig_Strain_Coulomb>
6.78011710763639

> <r_psp_Lig_Strain_Covalent>
0.730859899544061

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0436032473929611

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.191905747469121

> <r_psp_Lig_Strain_vdW>
1.98426853208867

> <r_psp_Ligand_Energy>
8.11089561048027

> <r_psp_Ligand_Coulomb>
-24.1563957876659

> <r_psp_Ligand_Covalent>
28.9930893058572

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.79187534134269

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-8.74148836670943

> <r_psp_Ligand_vdW>
13.807565800341

> <r_psp_Complex_Energy>
-34126.9091479755

> <r_psp_Complex_Coulomb>
-26484.5886132153

> <r_psp_Complex_Covalent>
4420.1302741587

> <r_psp_Complex_Hbond>
-550.610796229646

> <r_psp_Complex_Lipo>
-2177.34368681613

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5182.32928413941

> <r_psp_Complex_vdW>
-4055.91450774616

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.1159458913244

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-8.29652059230284

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.513191146464806

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.0707823846997

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
33.1558903373634

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.3911412371058

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.59076011408732

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.38614017113097

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.42644545681202

> <r_i_glide_lipo>
-4.64291185257573

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.82631562020107

> <r_i_glide_erotb>
0.9651162457078

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2104

> <s_rge_R1_s_st_Chirality_1>
5_S_7_2_6_16

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   343.468

> <r_qp_dipole>
     5.816

> <r_qp_SASA>
   612.940

> <r_qp_FOSA>
   392.128

> <r_qp_FISA>
    71.001

> <r_qp_PISA>
   149.811

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1137.636

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0297324

> <r_qp_ACxDN^.5/SA>
   0.0118684

> <r_qp_glob>
   0.8598373

> <r_qp_QPpolrz>
    36.952

> <r_qp_QPlogPC16>
    11.057

> <r_qp_QPlogPoct>
    18.769

> <r_qp_QPlogPw>
     9.904

> <r_qp_QPlogPo/w>
     3.455

> <r_qp_QPlogS>
    -3.419

> <r_qp_CIQPlogS>
    -3.783

> <r_qp_QPlogHERG>
    -5.241

> <r_qp_QPPCaco>
   524.201

> <r_qp_QPlogBB>
    -0.040

> <r_qp_QPPMDCK>
   272.295

> <r_qp_QPlogKp>
    -3.787

> <r_qp_IP(eV)>
     7.732

> <r_qp_EA(eV)>
     0.386

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.503

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    95.852

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    78.390

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0214036616345462

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,44750322
                    3D
 Structure written by MMmdl.
 55 57  0  0  1  0            999 V2000
   -1.7031    4.5607   -1.6409 C   0  0  0  0  0  0
   -1.3235    3.5618   -0.7373 C   0  0  0  0  0  0
   -0.8199    2.2984   -1.1544 C   0  0  0  0  0  0
   -0.7144    2.0485   -2.5344 C   0  0  0  0  0  0
   -1.0928    3.0385   -3.4391 C   0  0  0  0  0  0
   -1.5745    4.2674   -2.9983 C   0  0  0  0  0  0
   -0.5229    1.5256    0.0282 C   0  0  0  0  0  0
   -0.8763    2.3303    1.1253 C   0  0  0  0  0  0
   -1.3432    3.5333    0.6350 N   0  0  0  0  0  0
   -0.8282    2.0194    2.5449 C   0  0  0  0  0  0
   -1.1127    3.0458    3.3736 N   0  0  0  0  0  0
   -0.5261    0.8959    2.9490 O   0  0  0  0  0  0
   -1.1405    2.9782    4.8368 C   0  0  0  0  0  0
   -0.9896    4.3634    5.5106 C   0  0  0  0  0  0
   -1.0308    4.3092    7.0508 C   0  0  0  0  0  0
   -2.2581    3.5455    7.5745 C   0  0  0  0  0  0
   -2.3366    2.1332    6.9722 C   0  0  0  0  0  0
   -2.3111    2.1500    5.4310 C   0  0  0  0  0  0
   -2.0844    5.5166   -1.3126 H   0  0  0  0  0  0
   -0.3467    1.1009   -2.8988 H   0  0  0  0  0  0
   -1.0129    2.8490   -4.4997 H   0  0  0  0  0  0
   -1.8607    5.0115   -3.7275 H   0  0  0  0  0  0
   -1.6618    4.2706    1.2465 H   0  0  0  0  0  0
   -1.4269    3.9158    2.9705 H   0  0  0  0  0  0
   -0.2343    2.4419    5.1310 H   0  0  0  0  0  0
   -0.0598    4.8379    5.1925 H   0  0  0  0  0  0
   -1.8040    5.0088    5.1769 H   0  0  0  0  0  0
   -0.1226    3.8300    7.4198 H   0  0  0  0  0  0
   -1.0236    5.3216    7.4564 H   0  0  0  0  0  0
   -2.2200    3.4829    8.6628 H   0  0  0  0  0  0
   -3.1664    4.0992    7.3316 H   0  0  0  0  0  0
   -1.4996    1.5372    7.3394 H   0  0  0  0  0  0
   -3.2397    1.6312    7.3217 H   0  0  0  0  0  0
   -3.2543    2.5745    5.0834 H   0  0  0  0  0  0
   -2.2768    1.1224    5.0671 H   0  0  0  0  0  0
    0.0385    0.0993    0.0101 C   0  0  0  0  0  0
    1.5987   -0.0548   -0.0374 C   0  0  1  0  0  0
    2.1919    0.6639   -1.2794 C   0  0  0  0  0  0
    2.2065    0.6423    1.2010 N   0  3  0  0  0  0
    2.0074   -1.5761   -0.0243 C   0  0  2  0  0  0
    1.5637   -2.4090    1.2020 C   0  0  0  0  0  0
    3.4072   -1.7669   -0.1676 O   0  0  0  0  0  0
   -0.3628   -0.4492    0.8600 H   0  0  0  0  0  0
   -0.3832   -0.4284   -0.8469 H   0  0  0  0  0  0
    1.8085    0.2250   -2.2013 H   0  0  0  0  0  0
    3.2799    0.5937   -1.3265 H   0  0  0  0  0  0
    1.9494    1.7272   -1.3054 H   0  0  0  0  0  0
    3.2110    0.5370    1.2020 H   0  0  0  0  0  0
    1.5614   -2.0461   -0.9027 H   0  0  0  0  0  0
    0.4789   -2.4564    1.2892 H   0  0  0  0  0  0
    1.9537   -2.0072    2.1376 H   0  0  0  0  0  0
    1.9127   -3.4399    1.1250 H   0  0  0  0  0  0
    3.6837   -1.3942   -1.0082 H   0  0  0  0  0  0
    1.8340    0.2313    2.0452 H   0  0  0  0  0  0
    1.9778    1.6259    1.1911 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 38 45  1  0  0  0
 38 46  1  0  0  0
 38 47  1  0  0  0
 39 48  1  0  0  0
 39 54  1  0  0  0
 39 55  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 49  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
 42 53  1  0  0  0
M  CHG  1  39   1
M  END
> <s_m_entry_id>
7155

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34128.9667892253

> <r_psp_Prime_Solv_GB>
-5292.67940692546

> <r_psp_Prime_Coulomb>
-26396.4856375699

> <r_psp_Prime_vdW>
-4036.14399472941

> <r_psp_Prime_Covalent>
4421.23870942967

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.409891241

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.234034201613

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.982657560989

> <r_psp_Prime_Bond_SGB>
49981.324514885

> <r_psp_Prime_Angle_Covalent>
2228.56671344067

> <r_psp_Prime_Angle_SGB>
-21658.991237441

> <r_psp_Prime_Torsion_Covalent>
1723.68933842801

> <r_psp_Prime_NB14_LJ>
4246.52036005516

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25585.1467064642

> <r_psp_Prime_NB14_SGB>
-15626.6977554431

> <r_psp_Prime_NBShort_LJ>
-7867.39975108109

> <r_psp_Prime_NBShort_Lipo>
-2178.409891241

> <r_psp_Prime_NBShort_Elec>
-53061.892353044

> <r_psp_Prime_NBShort_SGB>
17999.5363612945

> <r_psp_Prime_NBLong_LJ>
-415.264603703486

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1080.26000900992

> <r_psp_Prime_NBLong_SGB>
-1239.24729133514

> <r_psp_Prime_Self_SGB>
-34748.6039988857

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
79

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NAQF0oW0NIM10pKFtOSDJdKVtDQEhdKFtDSDNdKVtPSF0pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0188

> <r_epik_Ionization_Penalty_Charging>
  0.0188

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.018804383690199

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
38.409404

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,44750322-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1822

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.83663268186691

> <r_i_glide_ligand_efficiency>
-0.313465307274677

> <r_i_glide_ligand_efficiency_sa>
-0.91657811780205

> <r_i_glide_ligand_efficiency_ln>
-1.85751679053311

> <r_i_glide_gscore>
-7.83663268186691

> <r_i_glide_evdw>
-38.2765312194824

> <r_i_glide_ecoul>
-1.40766394138336

> <r_i_glide_energy>
-39.6841951608658

> <r_i_glide_einternal>
12.9350023269653

> <r_i_glide_emodel>
-51.4868033151942

> <i_i_glide_confnum>
186

> <i_i_glide_posenum>
40

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
44750322

> <s_rge_R1_s_m_title>
44750322

> <s_rge_R1_s_m_entry_id>
17526

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.806

> <s_rge_R1_s_m_smiles>
[*]CC(C)(N)[C@H](C)O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
662

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
806

> <r_rge_R1_r_sd_MW>
103.1628

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
46.25

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.227

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(C)(N)[C@H](C)O

> <i_rge_R1_i_sd_canvasUID>
747

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(C)(N)[C@H](C)O

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
c15f93597c41aa7be1c76d5ac03f50b2ae455b3b609e3b6f3a0d0530

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-41.0057626608104

> <r_psp_MMGBSA_dG_Bind_Coulomb>
69.0748412853645

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.33989923418358

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.136429118432034

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.3414287609753

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-63.6394598513134

> <r_psp_MMGBSA_dG_Bind_vdW>
-25.3031854495471

> <r_psp_Lig_Strain_Energy>
20.3627641358521

> <r_psp_Lig_Strain_Coulomb>
0.759323704414854

> <r_psp_Lig_Strain_Covalent>
4.34010010229619

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.618567849200823

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.742764278746762

> <r_psp_Lig_Strain_vdW>
13.9020082011935

> <r_psp_Ligand_Energy>
7.29001416930046

> <r_psp_Ligand_Coulomb>
-6.64466491229726

> <r_psp_Ligand_Covalent>
26.492284374079

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.54383014254896

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-22.4881667115581

> <r_psp_Ligand_vdW>
12.4743915616257

> <r_psp_Complex_Energy>
-34128.9667892253

> <r_psp_Complex_Coulomb>
-26396.4856375699

> <r_psp_Complex_Covalent>
4421.23870942967

> <r_psp_Complex_Hbond>
-550.234034201613

> <r_psp_Complex_Lipo>
-2178.409891241

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5292.67940692546

> <r_psp_Complex_vdW>
-4036.14399472941

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-61.3685267966066

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
68.3155175809079

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.136429118431806

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.9599966101709

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-64.3822241300577

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-39.2051936507451

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.64023050643242

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.46034575964863

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.71959459415743

> <r_i_glide_lipo>
-4.89029344000559

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.78147313797805

> <r_i_glide_erotb>
0.960110048298352

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2011

> <s_rge_R1_s_st_Chirality_1>
5_S_7_2_6_16

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   343.468

> <r_qp_dipole>
     8.528

> <r_qp_SASA>
   653.409

> <r_qp_FOSA>
   388.519

> <r_qp_FISA>
   103.615

> <r_qp_PISA>
   161.275

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1164.184

> <r_qp_donorHB>
     5.000

> <r_qp_accptHB>
     5.200

> <r_qp_dip^2/V>
   0.0624708

> <r_qp_ACxDN^.5/SA>
   0.0177952

> <r_qp_glob>
   0.8190822

> <r_qp_QPpolrz>
    37.482

> <r_qp_QPlogPC16>
    12.032

> <r_qp_QPlogPoct>
    22.854

> <r_qp_QPlogPw>
    13.994

> <r_qp_QPlogPo/w>
     2.592

> <r_qp_QPlogS>
    -3.288

> <r_qp_CIQPlogS>
    -3.218

> <r_qp_QPlogHERG>
    -5.955

> <r_qp_QPPCaco>
   257.170

> <r_qp_QPlogBB>
    -0.490

> <r_qp_QPPMDCK>
   126.109

> <r_qp_QPlogKp>
    -4.252

> <r_qp_IP(eV)>
     8.540

> <r_qp_EA(eV)>
     0.613

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.157

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    85.263

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    88.880

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00990973686034789

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,44788992
                    3D
 Structure written by MMmdl.
 45 48  0  0  1  0            999 V2000
   -3.2931   -1.7033    0.1139 C   0  0  0  0  0  0
   -2.2422   -0.7833    0.0274 C   0  0  0  0  0  0
   -0.8743   -1.1793    0.0032 C   0  0  0  0  0  0
   -0.5779   -2.5525    0.0793 C   0  0  0  0  0  0
   -1.6214   -3.4719    0.1690 C   0  0  0  0  0  0
   -2.9487   -3.0530    0.1842 C   0  0  0  0  0  0
   -0.0771    0.0194   -0.0957 C   0  0  0  0  0  0
   -0.9713    1.1009   -0.1123 C   0  0  0  0  0  0
   -2.2510    0.5890   -0.0531 N   0  0  0  0  0  0
   -0.7047    2.5137   -0.2869 C   0  0  0  0  0  0
   -1.6315    3.3325    0.2507 N   0  0  0  0  0  0
    0.3047    2.9127   -0.8697 O   0  0  0  0  0  0
   -1.6048    4.7962    0.2144 C   0  0  0  0  0  0
   -1.8428    5.4233   -1.1855 C   0  0  0  0  0  0
   -1.8587    6.9650   -1.1783 C   0  0  0  0  0  0
   -2.8072    7.5361   -0.1119 C   0  0  0  0  0  0
   -2.4738    6.9841    1.2835 C   0  0  0  0  0  0
   -2.4776    5.4433    1.3168 C   0  0  0  0  0  0
   -4.3272   -1.3917    0.1282 H   0  0  0  0  0  0
    0.4449   -2.8986    0.0720 H   0  0  0  0  0  0
   -1.3973   -4.5270    0.2286 H   0  0  0  0  0  0
   -3.7322   -3.7934    0.2532 H   0  0  0  0  0  0
   -3.0644    1.1865   -0.0797 H   0  0  0  0  0  0
   -2.4548    2.9171    0.6609 H   0  0  0  0  0  0
   -0.5847    5.0850    0.4823 H   0  0  0  0  0  0
   -1.0851    5.0808   -1.8915 H   0  0  0  0  0  0
   -2.8060    5.0796   -1.5658 H   0  0  0  0  0  0
   -0.8480    7.3343   -0.9964 H   0  0  0  0  0  0
   -2.1423    7.3368   -2.1638 H   0  0  0  0  0  0
   -2.7458    8.6251   -0.1046 H   0  0  0  0  0  0
   -3.8389    7.2893   -0.3676 H   0  0  0  0  0  0
   -1.4923    7.3489    1.5911 H   0  0  0  0  0  0
   -3.1833    7.3722    2.0155 H   0  0  0  0  0  0
   -3.5090    5.1092    1.1919 H   0  0  0  0  0  0
   -2.1523    5.1042    2.3016 H   0  0  0  0  0  0
    4.3552    1.7223    1.1235 C   0  0  0  0  0  0
    3.3737    0.8227    0.4089 C   0  0  0  0  0  0
    2.0761    0.9153    0.5724 N   0  0  0  0  0  0
    1.3878    0.0472   -0.1499 C   0  0  0  0  0  0
    2.1716   -0.8028   -0.9273 C   0  0  0  0  0  0
    3.8496   -0.4235   -0.6997 S   0  0  0  0  0  0
    3.8624    2.4312    1.7903 H   0  0  0  0  0  0
    4.9452    2.3084    0.4186 H   0  0  0  0  0  0
    5.0552    1.1479    1.7304 H   0  0  0  0  0  0
    1.8584   -1.5899   -1.5972 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 41  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 40 41  1  0  0  0
 40 45  1  0  0  0
M  END
> <s_m_entry_id>
7868

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34114.8709278227

> <r_psp_Prime_Solv_GB>
-5188.34265948727

> <r_psp_Prime_Coulomb>
-26470.6519448709

> <r_psp_Prime_vdW>
-4056.70631017146

> <r_psp_Prime_Covalent>
4421.31672098219

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2174.12542517722

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.10877511047

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.568509384833

> <r_psp_Prime_Bond_SGB>
49971.6757586861

> <r_psp_Prime_Angle_Covalent>
2226.31281656797

> <r_psp_Prime_Angle_SGB>
-21654.2983113068

> <r_psp_Prime_Torsion_Covalent>
1727.43539502939

> <r_psp_Prime_NB14_LJ>
4238.03992862078

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25571.4140912765

> <r_psp_Prime_NB14_SGB>
-15626.8418601628

> <r_psp_Prime_NBShort_LJ>
-7880.01053374615

> <r_psp_Prime_NBShort_Lipo>
-2174.12542517722

> <r_psp_Prime_NBShort_Elec>
-53059.8465176424

> <r_psp_Prime_NBShort_SGB>
18026.9380656891

> <r_psp_Prime_NBLong_LJ>
-414.73570504609

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.78048149496

> <r_psp_Prime_NBLong_SGB>
-1165.05098869036

> <r_psp_Prime_Self_SGB>
-34740.7653237025

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
792

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKFtjSF1zMyluYzNbQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.77586

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,44788992-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1370

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.6169989952798

> <r_i_glide_ligand_efficiency>
-0.359041624803325

> <r_i_glide_ligand_efficiency_sa>
-1.03565525709302

> <r_i_glide_ligand_efficiency_ln>
-2.0624432678892

> <r_i_glide_gscore>
-8.6169989952798

> <r_i_glide_evdw>
-36.6594505310059

> <r_i_glide_ecoul>
-0.77325040102005

> <r_i_glide_energy>
-37.4327009320259

> <r_i_glide_einternal>
1.55717360973358

> <r_i_glide_emodel>
-56.1694493214824

> <i_i_glide_confnum>
56

> <i_i_glide_posenum>
233

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
44788992

> <s_rge_R1_s_m_title>
44788992

> <s_rge_R1_s_m_entry_id>
17109

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.582

> <s_rge_R1_s_m_smiles>
[*]c1csc(n1)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
461

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
582

> <r_rge_R1_r_sd_MW>
99.1542

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
41.13

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.364

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1nccs1

> <i_rge_R1_i_sd_canvasUID>
526

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1nccs1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
dadd086daabae1aeb6d8bbbd11b8f2a82d2bf3c22567a90c0285148c

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-39.4182856468688

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.63024035016497

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.86228430759456

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.011170027289495

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.4755142968074

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
27.7804410188837

> <r_psp_MMGBSA_dG_Bind_vdW>
-43.9440862989854

> <r_psp_Lig_Strain_Energy>
6.80674647432356

> <r_psp_Lig_Strain_Coulomb>
-1.1310641330987

> <r_psp_Lig_Strain_Covalent>
3.86248517570662

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0473258874356972

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.494724735702633

> <r_psp_Lig_Strain_vdW>
3.6279265834487

> <r_psp_Ligand_Energy>
19.7983985579887

> <r_psp_Ligand_Coulomb>
-7.10589057771603

> <r_psp_Ligand_Covalent>
27.0479108531844

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.125278542931

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.57132014356274

> <r_psp_Ligand_vdW>
10.552976969014

> <r_psp_Complex_Energy>
-34114.8709278227

> <r_psp_Complex_Coulomb>
-26470.6519448709

> <r_psp_Complex_Covalent>
4421.31672098219

> <r_psp_Complex_Hbond>
-550.10877511047

> <r_psp_Complex_Lipo>
-2174.12542517722

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.34265948727

> <r_psp_Complex_vdW>
-4056.70631017146

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-46.2250321211395

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.49917621710847

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0111700272892676

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.4281884093666

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
27.2857162831824

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-47.5720128824387

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.64242856861953

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.4636428529293

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.43460454256187

> <r_i_glide_lipo>
-5.10485911678439

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.22012361111433

> <r_i_glide_erotb>
0.656943819322224

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
856

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   339.454

> <r_qp_dipole>
     5.781

> <r_qp_SASA>
   646.578

> <r_qp_FOSA>
   330.100

> <r_qp_FISA>
    54.911

> <r_qp_PISA>
   211.166

> <r_qp_WPSA>
    50.400

> <r_qp_volume>
  1114.177

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0299951

> <r_qp_ACxDN^.5/SA>
   0.0087489

> <r_qp_glob>
   0.8038596

> <r_qp_QPpolrz>
    39.168

> <r_qp_QPlogPC16>
    11.236

> <r_qp_QPlogPoct>
    18.172

> <r_qp_QPlogPw>
     9.531

> <r_qp_QPlogPo/w>
     4.464

> <r_qp_QPlogS>
    -6.341

> <r_qp_CIQPlogS>
    -5.233

> <r_qp_QPlogHERG>
    -5.713

> <r_qp_QPPCaco>
  2986.583

> <r_qp_QPlogBB>
     0.000

> <r_qp_QPPMDCK>
  3048.251

> <r_qp_QPlogKp>
    -1.596

> <r_qp_IP(eV)>
     8.324

> <r_qp_EA(eV)>
     0.642

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.707

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    58.201

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00392883728191676

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,44817196
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.1867    1.7340    0.0519 C   0  0  0  0  0  0
   -2.0778    0.8806    0.0435 C   0  0  0  0  0  0
   -2.2058   -0.5371    0.0235 C   0  0  0  0  0  0
   -3.4955   -1.0962    0.0099 C   0  0  0  0  0  0
   -4.6016   -0.2483    0.0181 C   0  0  0  0  0  0
   -4.4467    1.1351    0.0391 C   0  0  0  0  0  0
   -0.8715   -1.0757    0.0208 C   0  0  0  0  0  0
    0.0294    0.0004    0.0338 C   0  0  0  0  0  0
   -0.7272    1.1527    0.0538 N   0  0  0  0  0  0
    1.4776    0.0514    0.0715 C   0  0  0  0  0  0
    2.0942   -1.1415   -0.0271 N   0  0  0  0  0  0
    2.0749    1.1220    0.2039 O   0  0  0  0  0  0
    3.5406   -1.3691   -0.0227 C   0  0  0  0  0  0
    4.2662   -0.9773   -1.3352 C   0  0  0  0  0  0
    5.7769   -1.2831   -1.3206 C   0  0  0  0  0  0
    6.4746   -0.7239   -0.0697 C   0  0  0  0  0  0
    5.8083   -1.2374    1.2173 C   0  0  0  0  0  0
    4.2993   -0.9256    1.2578 C   0  0  0  0  0  0
   -3.0818    2.8090    0.0677 H   0  0  0  0  0  0
   -3.6327   -2.1674   -0.0083 H   0  0  0  0  0  0
   -5.5957   -0.6706    0.0074 H   0  0  0  0  0  0
   -5.3265    1.7617    0.0449 H   0  0  0  0  0  0
   -0.2959    2.0657    0.0737 H   0  0  0  0  0  0
    1.5461   -1.8875   -0.4308 H   0  0  0  0  0  0
    3.6065   -2.4581    0.0113 H   0  0  0  0  0  0
    3.8041   -1.4800   -2.1861 H   0  0  0  0  0  0
    4.1461    0.0949   -1.4983 H   0  0  0  0  0  0
    5.9268   -2.3630   -1.3642 H   0  0  0  0  0  0
    6.2444   -0.8778   -2.2188 H   0  0  0  0  0  0
    7.5293   -1.0010   -0.0779 H   0  0  0  0  0  0
    6.4444    0.3666   -0.0892 H   0  0  0  0  0  0
    5.9573   -2.3154    1.2956 H   0  0  0  0  0  0
    6.2989   -0.8010    2.0882 H   0  0  0  0  0  0
    4.1960    0.1522    1.3866 H   0  0  0  0  0  0
    3.8565   -1.3928    2.1387 H   0  0  0  0  0  0
   -0.2276   -2.7427   -2.2699 O   0  0  0  0  0  0
   -0.3512   -3.1501   -1.1147 C   0  0  0  0  0  0
   -0.2358   -4.6098   -0.6792 C   0  0  0  0  0  0
   -0.2134   -4.6024    0.8356 C   0  0  0  0  0  0
   -0.7271   -3.2306    1.2225 C   0  0  0  0  0  0
   -0.6118   -2.4332    0.0052 N   0  0  0  0  0  0
   -1.1178   -5.1355   -1.0472 H   0  0  0  0  0  0
    0.6439   -5.0931   -1.1057 H   0  0  0  0  0  0
   -0.8000   -5.4072    1.2797 H   0  0  0  0  0  0
    0.8154   -4.7170    1.1820 H   0  0  0  0  0  0
   -1.7590   -3.2476    1.5756 H   0  0  0  0  0  0
   -0.1282   -2.7989    2.0256 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  2  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 38 42  1  0  0  0
 38 43  1  0  0  0
 39 40  1  0  0  0
 39 44  1  0  0  0
 39 45  1  0  0  0
 40 41  1  0  0  0
 40 46  1  0  0  0
 40 47  1  0  0  0
M  END
> <s_m_entry_id>
7325

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34118.8570319095

> <r_psp_Prime_Solv_GB>
-5187.91410944195

> <r_psp_Prime_Coulomb>
-26469.304363814

> <r_psp_Prime_vdW>
-4062.65810237584

> <r_psp_Prime_Covalent>
4419.95522588192

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2172.52368777363

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.159460398475

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.601971105326

> <r_psp_Prime_Bond_SGB>
49981.8102223159

> <r_psp_Prime_Angle_Covalent>
2222.97881902129

> <r_psp_Prime_Angle_SGB>
-21654.6561743342

> <r_psp_Prime_Torsion_Covalent>
1729.3744357553

> <r_psp_Prime_NB14_LJ>
4237.54784766897

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25592.3249891229

> <r_psp_Prime_NB14_SGB>
-15636.2842281061

> <r_psp_Prime_NBShort_LJ>
-7885.48491093758

> <r_psp_Prime_NBShort_Lipo>
-2172.52368777363

> <r_psp_Prime_NBShort_Elec>
-53079.2373715792

> <r_psp_Prime_NBShort_SGB>
18031.3576304683

> <r_psp_Prime_NBLong_LJ>
-414.721039107228

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.60801864229

> <r_psp_Prime_NBLong_SGB>
-1162.4710334957

> <r_psp_Prime_Self_SGB>
-34747.6705262902

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
249

> <i_lp_mmshare_version>
53156

> <s_epik_input>
Tz1DMVtDSDJdW0NIMl1bQ0gyXU4xYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
31.281825

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,44817196-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1372

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.76413486017918

> <r_i_glide_ligand_efficiency>
-0.365172285840799

> <r_i_glide_ligand_efficiency_sa>
-1.05333914356828

> <r_i_glide_ligand_efficiency_ln>
-2.09765963198452

> <r_i_glide_gscore>
-8.76413486017918

> <r_i_glide_evdw>
-46.2359848022461

> <r_i_glide_ecoul>
-2.00805354118347

> <r_i_glide_energy>
-48.2440383434296

> <r_i_glide_einternal>
3.64660739898682

> <r_i_glide_emodel>
-69.4198544894479

> <i_i_glide_confnum>
63

> <i_i_glide_posenum>
80

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
44817196

> <s_rge_R1_s_m_title>
44817196

> <s_rge_R1_s_m_entry_id>
17111

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.584

> <s_rge_R1_s_m_smiles>
[*]N1CCCC1=O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
462

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
584

> <r_rge_R1_r_sd_MW>
85.1045

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
29.1

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.3708

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
O=C1CCCN1

> <i_rge_R1_i_sd_canvasUID>
527

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
O=C1CCCN1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
02c882b231f1d7fd13bca40e1c41373cba16425dd61893dad23039b4

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-43.8757726164768

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-9.13471603213839

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.48053061371775

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0618553152944514

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.7061990805969

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
30.7742522422086

> <r_psp_MMGBSA_dG_Bind_vdW>
-49.227785044287

> <r_psp_Lig_Strain_Energy>
5.09405157634762

> <r_psp_Lig_Strain_Coulomb>
-0.995216929723483

> <r_psp_Lig_Strain_Covalent>
4.48073148183099

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0719405159755682

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.557057583042464

> <r_psp_Lig_Strain_vdW>
0.979538925222077

> <r_psp_Ligand_Energy>
20.2697814407952

> <r_psp_Ligand_Coulomb>
-1.25383383882102

> <r_psp_Ligand_Covalent>
25.0681694467901

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.29285635554902

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.1365813215655

> <r_psp_Ligand_vdW>
9.8848835099407

> <r_psp_Complex_Energy>
-34118.8570319095

> <r_psp_Complex_Coulomb>
-26469.304363814

> <r_psp_Complex_Covalent>
4419.95522588192

> <r_psp_Complex_Hbond>
-550.159460398475

> <r_psp_Complex_Lipo>
-2172.52368777363

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.91410944195

> <r_psp_Complex_vdW>
-4062.65810237584

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.9698241927763

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-8.13949910245719

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0618553152942241

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.7781395965676

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
30.2171946591679

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.2073239695137

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.8281571923532

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.7422357885298

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.501485715138

> <r_i_glide_lipo>
-3.85893476388118

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-3.00013810050248

> <r_i_glide_erotb>
0.707945275494316

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
613

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   325.410

> <r_qp_dipole>
     5.178

> <r_qp_SASA>
   598.058

> <r_qp_FOSA>
   344.393

> <r_qp_FISA>
    87.471

> <r_qp_PISA>
   166.194

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1073.677

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0249730

> <r_qp_ACxDN^.5/SA>
   0.0130057

> <r_qp_glob>
   0.8478863

> <r_qp_QPpolrz>
    37.118

> <r_qp_QPlogPC16>
    10.444

> <r_qp_QPlogPoct>
    18.187

> <r_qp_QPlogPw>
    10.789

> <r_qp_QPlogPo/w>
     3.188

> <r_qp_QPlogS>
    -4.842

> <r_qp_CIQPlogS>
    -4.223

> <r_qp_QPlogHERG>
    -4.786

> <r_qp_QPPCaco>
  1466.930

> <r_qp_QPlogBB>
    -0.368

> <r_qp_QPPMDCK>
   748.546

> <r_qp_QPlogKp>
    -2.354

> <r_qp_IP(eV)>
     8.566

> <r_qp_EA(eV)>
     0.656

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.373

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    76.704

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0207230532969206

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,44826305
                    3D
 Structure written by MMmdl.
 45 48  0  0  1  0            999 V2000
   -3.3299    1.7333    0.3426 C   0  0  0  0  0  0
   -2.2725    0.8250    0.2194 C   0  0  0  0  0  0
   -0.9114    1.2371    0.1558 C   0  0  0  0  0  0
   -0.6255    2.6116    0.2333 C   0  0  0  0  0  0
   -1.6754    3.5195    0.3591 C   0  0  0  0  0  0
   -2.9972    3.0862    0.4106 C   0  0  0  0  0  0
   -0.1080    0.0488    0.0195 C   0  0  0  0  0  0
   -0.9824   -1.0450    0.0411 C   0  0  0  0  0  0
   -2.2666   -0.5476    0.1351 N   0  0  0  0  0  0
   -0.6878   -2.4567   -0.1125 C   0  0  0  0  0  0
   -1.6636   -3.2905    0.3021 N   0  0  0  0  0  0
    0.3872   -2.8438   -0.5729 O   0  0  0  0  0  0
   -1.6195   -4.7534    0.2492 C   0  0  0  0  0  0
   -2.6278   -5.4238    1.2136 C   0  0  0  0  0  0
   -2.6075   -6.9642    1.1585 C   0  0  0  0  0  0
   -2.7386   -7.4973   -0.2773 C   0  0  0  0  0  0
   -1.6553   -6.9031   -1.1918 C   0  0  0  0  0  0
   -1.6596   -5.3617   -1.1785 C   0  0  0  0  0  0
   -4.3598    1.4106    0.3869 H   0  0  0  0  0  0
    0.3940    2.9658    0.1988 H   0  0  0  0  0  0
   -1.4605    4.5766    0.4184 H   0  0  0  0  0  0
   -3.7860    3.8178    0.5082 H   0  0  0  0  0  0
   -3.0733   -1.1546    0.1380 H   0  0  0  0  0  0
   -2.5358   -2.8889    0.6122 H   0  0  0  0  0  0
   -0.6422   -5.0376    0.6481 H   0  0  0  0  0  0
   -2.4425   -5.0981    2.2384 H   0  0  0  0  0  0
   -3.6356   -5.0948    0.9552 H   0  0  0  0  0  0
   -1.6760   -7.3281    1.5950 H   0  0  0  0  0  0
   -3.4091   -7.3673    1.7786 H   0  0  0  0  0  0
   -2.6697   -8.5858   -0.2780 H   0  0  0  0  0  0
   -3.7261   -7.2530   -0.6715 H   0  0  0  0  0  0
   -0.6762   -7.2625   -0.8715 H   0  0  0  0  0  0
   -1.7909   -7.2655   -2.2116 H   0  0  0  0  0  0
   -2.5679   -5.0236   -1.6799 H   0  0  0  0  0  0
   -0.8195   -5.0002   -1.7728 H   0  0  0  0  0  0
    1.6546    1.5386   -2.1371 C   0  0  0  0  0  0
    2.0951    0.6786   -1.0491 N   0  0  0  0  0  0
    1.3483    0.0229   -0.0935 C   0  0  0  0  0  0
    2.3179   -0.6291    0.6606 C   0  0  0  0  0  0
    3.5316   -0.3644    0.2177 N   0  0  0  0  0  0
    3.4054    0.4785   -0.8690 N   0  0  0  0  0  0
    0.6123    1.3312   -2.3800 H   0  0  0  0  0  0
    2.2619    1.3567   -3.0250 H   0  0  0  0  0  0
    1.7568    2.5814   -1.8363 H   0  0  0  0  0  0
    2.1441   -1.2714    1.5113 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 39 45  1  0  0  0
 40 41  2  0  0  0
M  END
> <s_m_entry_id>
7437

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34116.939079359

> <r_psp_Prime_Solv_GB>
-5194.31952666057

> <r_psp_Prime_Coulomb>
-26462.930824898

> <r_psp_Prime_vdW>
-4061.3839207834

> <r_psp_Prime_Covalent>
4420.07497330924

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2172.02917763794

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.098068700809

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.071168524862

> <r_psp_Prime_Bond_SGB>
49975.4289497638

> <r_psp_Prime_Angle_Covalent>
2225.10487609321

> <r_psp_Prime_Angle_SGB>
-21653.9465247311

> <r_psp_Prime_Torsion_Covalent>
1726.89892869116

> <r_psp_Prime_NB14_LJ>
4236.47553707584

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25576.4883754125

> <r_psp_Prime_NB14_SGB>
-15633.1885324739

> <r_psp_Prime_NBShort_LJ>
-7882.78199336936

> <r_psp_Prime_NBShort_Lipo>
-2172.02917763794

> <r_psp_Prime_NBShort_Elec>
-53060.8465471904

> <r_psp_Prime_NBShort_SGB>
18028.8169764611

> <r_psp_Prime_NBLong_LJ>
-415.077464489879

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1021.4273468799

> <r_psp_Prime_NBLong_SGB>
-1166.50783819633

> <r_psp_Prime_Self_SGB>
-34744.9225574842

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
361

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKG4zW0NIM10pW2NIXW5uMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.575934

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,44826305-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1374

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-7.68971263855918

> <r_i_glide_ligand_efficiency>
-0.320404693273299

> <r_i_glide_ligand_efficiency_sa>
-0.924207061416726

> <r_i_glide_ligand_efficiency_ln>
-1.84050109232767

> <r_i_glide_gscore>
-7.68971263855918

> <r_i_glide_evdw>
-41.4049110412598

> <r_i_glide_ecoul>
-0.295943796634674

> <r_i_glide_energy>
-41.7008548378944

> <r_i_glide_einternal>
1.17276191711426

> <r_i_glide_emodel>
-60.2103508032097

> <i_i_glide_confnum>
30

> <i_i_glide_posenum>
89

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
44826305

> <s_rge_R1_s_m_title>
44826305

> <s_rge_R1_s_m_entry_id>
17113

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.585

> <s_rge_R1_s_m_smiles>
[*]c1cnnn1C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
463

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
585

> <r_rge_R1_r_sd_MW>
83.0919

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
30.71

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.1698

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cn1ccnn1

> <i_rge_R1_i_sd_canvasUID>
528

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cn1ccnn1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
513550f139700a80e33d4dc9830b05914a55ffe6e9f7010640b48653

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-35.2649770755015

> <r_psp_MMGBSA_dG_Bind_Coulomb>
6.9826119043355

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.68830951440395

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.000463617628270185

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.2148233821767

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
24.5008967967133

> <r_psp_MMGBSA_dG_Bind_vdW>
-48.2215082910507

> <r_psp_Lig_Strain_Energy>
3.68788021406458

> <r_psp_Lig_Strain_Coulomb>
0.423483992809508

> <r_psp_Lig_Strain_Covalent>
1.68851038251625

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0846170346697028

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.406398381375098

> <r_psp_Lig_Strain_vdW>
1.89766718544423

> <r_psp_Ligand_Energy>
13.5769384503

> <r_psp_Ligand_Coulomb>
-10.9976228592893

> <r_psp_Ligand_Covalent>
27.980137973422

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.28972191828497

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.268643094692

> <r_psp_Ligand_vdW>
10.1527883491443

> <r_psp_Complex_Energy>
-34116.939079359

> <r_psp_Complex_Coulomb>
-26462.930824898

> <r_psp_Complex_Covalent>
4420.07497330924

> <r_psp_Complex_Hbond>
-550.098068700809

> <r_psp_Complex_Lipo>
-2172.02917763794

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5194.31952666057

> <r_psp_Complex_vdW>
-4061.3839207834

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-38.9528572895142

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
6.55912791148512

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.000463617628042812

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.2994404168417

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
24.90729517809

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.1191754764995

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.46937404481256

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.20406106721884

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.4405272185219

> <r_i_glide_lipo>
-3.60870727400097

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.68210543844987

> <r_i_glide_erotb>
0.715737195449853

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2139

> <i_qp_#stars>
2

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   323.397

> <r_qp_dipole>
    12.584

> <r_qp_SASA>
   620.815

> <r_qp_FOSA>
   308.355

> <r_qp_FISA>
   114.333

> <r_qp_PISA>
   198.127

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1074.690

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.1473587

> <r_qp_ACxDN^.5/SA>
   0.0102510

> <r_qp_glob>
   0.8173186

> <r_qp_QPpolrz>
    37.463

> <r_qp_QPlogPC16>
    10.823

> <r_qp_QPlogPoct>
    19.521

> <r_qp_QPlogPw>
    10.259

> <r_qp_QPlogPo/w>
     3.411

> <r_qp_QPlogS>
    -5.521

> <r_qp_CIQPlogS>
    -4.734

> <r_qp_QPlogHERG>
    -5.433

> <r_qp_QPPCaco>
   815.983

> <r_qp_QPlogBB>
    -0.698

> <r_qp_QPPMDCK>
   397.089

> <r_qp_QPlogKp>
    -2.737

> <r_qp_IP(eV)>
     8.698

> <r_qp_EA(eV)>
     0.892

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.524

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    83.186

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00178527702271727

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,44826305
                    3D
 Structure written by MMmdl.
 45 48  0  0  1  0            999 V2000
   -3.3061   -1.6984    0.1184 C   0  0  0  0  0  0
   -2.2477   -0.7857    0.0502 C   0  0  0  0  0  0
   -0.8832   -1.1922    0.0277 C   0  0  0  0  0  0
   -0.5977   -2.5686    0.0825 C   0  0  0  0  0  0
   -1.6489   -3.4810    0.1530 C   0  0  0  0  0  0
   -2.9726   -3.0516    0.1699 C   0  0  0  0  0  0
   -0.0763    0.0010   -0.0459 C   0  0  0  0  0  0
   -0.9607    1.0903   -0.0564 C   0  0  0  0  0  0
   -2.2447    0.5874   -0.0126 N   0  0  0  0  0  0
   -0.6819    2.5031   -0.2154 C   0  0  0  0  0  0
   -1.6250    3.3254    0.2878 N   0  0  0  0  0  0
    0.3471    2.8993   -0.7643 O   0  0  0  0  0  0
   -1.5989    4.7889    0.2409 C   0  0  0  0  0  0
   -1.7742    5.4028   -1.1741 C   0  0  0  0  0  0
   -1.7922    6.9440   -1.1811 C   0  0  0  0  0  0
   -2.7974    7.5195   -0.1707 C   0  0  0  0  0  0
   -2.5294    6.9851    1.2454 C   0  0  0  0  0  0
   -2.5221    5.4443    1.2968 C   0  0  0  0  0  0
   -4.3377   -1.3791    0.1327 H   0  0  0  0  0  0
    0.4225   -2.9225    0.0746 H   0  0  0  0  0  0
   -1.4332   -4.5386    0.1966 H   0  0  0  0  0  0
   -3.7625   -3.7866    0.2254 H   0  0  0  0  0  0
   -3.0533    1.1916   -0.0374 H   0  0  0  0  0  0
   -2.4604    2.9127    0.6755 H   0  0  0  0  0  0
   -0.5923    5.0819    0.5510 H   0  0  0  0  0  0
   -0.9857    5.0551   -1.8428 H   0  0  0  0  0  0
   -2.7192    5.0541   -1.5940 H   0  0  0  0  0  0
   -0.7931    7.3165   -0.9486 H   0  0  0  0  0  0
   -2.0239    7.3072   -2.1831 H   0  0  0  0  0  0
   -2.7444    8.6089   -0.1732 H   0  0  0  0  0  0
   -3.8129    7.2615   -0.4750 H   0  0  0  0  0  0
   -1.5680    7.3626    1.5975 H   0  0  0  0  0  0
   -3.2781    7.3746    1.9364 H   0  0  0  0  0  0
   -3.5451    5.1020    1.1314 H   0  0  0  0  0  0
   -2.2379    5.1198    2.2991 H   0  0  0  0  0  0
    4.7612   -0.9335   -0.9673 C   0  0  0  0  0  0
    3.4904   -0.4140   -0.4984 N   0  0  0  0  0  0
    2.2235   -0.8353   -0.8052 C   0  0  0  0  0  0
    1.3864    0.0099   -0.0871 C   0  0  0  0  0  0
    2.1215    0.8670    0.6055 N   0  0  0  0  0  0
    3.4583    0.6140    0.3526 N   0  0  0  0  0  0
    4.5925   -1.7618   -1.6564 H   0  0  0  0  0  0
    5.3457   -1.2873   -0.1171 H   0  0  0  0  0  0
    5.3085   -0.1441   -1.4837 H   0  0  0  0  0  0
    2.0424   -1.6580   -1.4810 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 45  1  0  0  0
 39 40  1  0  0  0
 40 41  2  0  0  0
M  END
> <s_m_entry_id>
7433

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34140.0040477097

> <r_psp_Prime_Solv_GB>
-5187.56490271006

> <r_psp_Prime_Coulomb>
-26493.4373067043

> <r_psp_Prime_vdW>
-4062.75787188249

> <r_psp_Prime_Covalent>
4420.28093588146

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2170.17176508805

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.100603218661

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.473777460468

> <r_psp_Prime_Bond_SGB>
49978.1641815662

> <r_psp_Prime_Angle_Covalent>
2224.15536743182

> <r_psp_Prime_Angle_SGB>
-21662.6617090637

> <r_psp_Prime_Torsion_Covalent>
1728.65179098918

> <r_psp_Prime_NB14_LJ>
4236.61001496032

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25542.2717753507

> <r_psp_Prime_NB14_SGB>
-15620.7236987425

> <r_psp_Prime_NBShort_LJ>
-7884.71965766735

> <r_psp_Prime_NBShort_Lipo>
-2170.17176508805

> <r_psp_Prime_NBShort_Elec>
-53054.7535314361

> <r_psp_Prime_NBShort_SGB>
18025.1275084273

> <r_psp_Prime_NBLong_LJ>
-414.648229175459

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.04444938114

> <r_psp_Prime_NBLong_SGB>
-1162.97608820702

> <r_psp_Prime_Self_SGB>
-34744.4950966903

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
357

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKG5uMylbY0hdbjNbQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.571304

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,44826305-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1375

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.34683276288805

> <r_i_glide_ligand_efficiency>
-0.347784698453669

> <r_i_glide_ligand_efficiency_sa>
-1.00318466274587

> <r_i_glide_ligand_efficiency_ln>
-1.99778009135726

> <r_i_glide_gscore>
-8.34683276288805

> <r_i_glide_evdw>
-40.9360237121582

> <r_i_glide_ecoul>
-1.48581266403198

> <r_i_glide_energy>
-42.4218363761902

> <r_i_glide_einternal>
1.302450299263

> <r_i_glide_emodel>
-62.3708859475388

> <i_i_glide_confnum>
37

> <i_i_glide_posenum>
160

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
44826305

> <s_rge_R1_s_m_title>
44826305

> <s_rge_R1_s_m_entry_id>
17114

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.585

> <s_rge_R1_s_m_smiles>
[*]c1cn(C)nn1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
463

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
585

> <r_rge_R1_r_sd_MW>
83.0919

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
30.71

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.1698

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cn1ccnn1

> <i_rge_R1_i_sd_canvasUID>
528

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cn1ccnn1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
725b385d52f4d7495ca87198663d2ef01f06b0639bf88d2200ca4800

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-42.2249213456744

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-8.5803344699234

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.44416540826933

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00299813548031125

> <r_psp_MMGBSA_dG_Bind_Lipo>
-18.8166297906027

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
32.6351463150704

> <r_psp_MMGBSA_dG_Bind_vdW>
-49.9042706729001

> <r_psp_Lig_Strain_Energy>
3.09010268017155

> <r_psp_Lig_Strain_Coulomb>
-2.2742829718668

> <r_psp_Lig_Strain_Covalent>
2.4443662763823

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0112365491280376

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
2.16490634859331

> <r_psp_Lig_Strain_vdW>
0.766349576190748

> <r_psp_Ligand_Energy>
-2.52808563019347

> <r_psp_Ligand_Coulomb>
-25.9411582913697

> <r_psp_Ligand_Covalent>
27.4302446517833

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-0.830502959967406

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-13.6482686625398

> <r_psp_Ligand_vdW>
10.4615996319002

> <r_psp_Complex_Energy>
-34140.0040477097

> <r_psp_Complex_Coulomb>
-26493.4373067043

> <r_psp_Complex_Covalent>
4420.28093588146

> <r_psp_Complex_Hbond>
-550.100603218661

> <r_psp_Complex_Lipo>
-2170.17176508805

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.56490271006

> <r_psp_Complex_vdW>
-4062.75787188249

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-45.3150240257892

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.30605149809708

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00299813548008387

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-18.8053932414696

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
30.4702399664793

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.6706202490955

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.75937172273643

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.63905758410465

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.1063612534063

> <r_i_glide_lipo>
-4.26372217788081

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.52917469524439

> <r_i_glide_erotb>
0.715737195449853

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1312

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   323.397

> <r_qp_dipole>
     6.185

> <r_qp_SASA>
   635.133

> <r_qp_FOSA>
   332.013

> <r_qp_FISA>
    99.838

> <r_qp_PISA>
   203.282

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1088.999

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0351265

> <r_qp_ACxDN^.5/SA>
   0.0111332

> <r_qp_glob>
   0.8059702

> <r_qp_QPpolrz>
    38.085

> <r_qp_QPlogPC16>
    10.893

> <r_qp_QPlogPoct>
    18.366

> <r_qp_QPlogPw>
    10.723

> <r_qp_QPlogPo/w>
     3.406

> <r_qp_QPlogS>
    -5.619

> <r_qp_CIQPlogS>
    -4.556

> <r_qp_QPlogHERG>
    -5.641

> <r_qp_QPPCaco>
  1119.790

> <r_qp_QPlogBB>
    -0.582

> <r_qp_QPPMDCK>
   559.063

> <r_qp_QPlogKp>
    -2.451

> <r_qp_IP(eV)>
     8.343

> <r_qp_EA(eV)>
     0.469

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.470

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    81.077

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00274981274242057

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,44826500
                    3D
 Structure written by MMmdl.
 44 47  0  0  1  0            999 V2000
   -3.2010    1.4437    0.2506 C   0  0  0  0  0  0
   -2.1005    0.5998    0.0639 C   0  0  0  0  0  0
   -0.8080    1.0866   -0.2931 C   0  0  0  0  0  0
   -0.6446    2.4769   -0.4472 C   0  0  0  0  0  0
   -1.7385    3.3195   -0.2601 C   0  0  0  0  0  0
   -2.9878    2.8108    0.0796 C   0  0  0  0  0  0
    0.0556   -0.0709   -0.4123 C   0  0  0  0  0  0
   -0.7037   -1.1912   -0.0640 C   0  0  0  0  0  0
   -1.9927   -0.7681    0.1667 N   0  0  0  0  0  0
   -0.3501   -2.5927   -0.0476 C   0  0  0  0  0  0
    0.9731   -2.8371   -0.0103 N   0  0  0  0  0  0
   -1.2116   -3.4750   -0.0418 O   0  0  0  0  0  0
    1.6037   -4.1579   -0.0065 C   0  0  0  0  0  0
    1.4967   -4.9320   -1.3474 C   0  0  0  0  0  0
    2.2187   -6.2939   -1.3355 C   0  0  0  0  0  0
    3.6703   -6.1808   -0.8426 C   0  0  0  0  0  0
    3.7388   -5.5108    0.5391 C   0  0  0  0  0  0
    3.0465   -4.1339    0.5537 C   0  0  0  0  0  0
   -4.1755    1.0627    0.5190 H   0  0  0  0  0  0
    0.3115    2.9027   -0.7084 H   0  0  0  0  0  0
   -1.6152    4.3859   -0.3814 H   0  0  0  0  0  0
   -3.8131    3.4942    0.2168 H   0  0  0  0  0  0
   -2.7303   -1.4186    0.3969 H   0  0  0  0  0  0
    1.5984   -2.0491   -0.1027 H   0  0  0  0  0  0
    1.0485   -4.7598    0.7177 H   0  0  0  0  0  0
    0.4510   -5.0866   -1.6164 H   0  0  0  0  0  0
    1.9388   -4.3252   -2.1393 H   0  0  0  0  0  0
    1.6718   -6.9850   -0.6923 H   0  0  0  0  0  0
    2.1993   -6.7311   -2.3345 H   0  0  0  0  0  0
    4.1265   -7.1705   -0.7987 H   0  0  0  0  0  0
    4.2575   -5.6047   -1.5594 H   0  0  0  0  0  0
    3.2671   -6.1592    1.2792 H   0  0  0  0  0  0
    4.7792   -5.4055    0.8488 H   0  0  0  0  0  0
    3.6479   -3.4519   -0.0499 H   0  0  0  0  0  0
    3.0491   -3.7405    1.5714 H   0  0  0  0  0  0
    1.3900   -0.1121   -0.7460 O   0  0  0  0  0  0
    1.9646    0.9221   -1.4324 C   0  0  0  0  0  0
    1.6426    1.2499   -2.6638 N   0  0  0  0  0  0
    2.4432    2.2655   -2.9515 C   0  0  0  0  0  0
    3.2941    2.5816   -1.8980 C   0  0  0  0  0  0
    2.9745    1.6867   -0.9143 N   0  0  0  0  0  0
    3.3894    1.6086    0.0033 H   0  0  0  0  0  0
    2.4080    2.7602   -3.9111 H   0  0  0  0  0  0
    4.0665    3.3247   -1.7634 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 41  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 39 43  1  0  0  0
 40 41  1  0  0  0
 40 44  1  0  0  0
 41 42  1  0  0  0
M  END
> <s_m_entry_id>
7323

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34101.2715738069

> <r_psp_Prime_Solv_GB>
-5190.35027394409

> <r_psp_Prime_Coulomb>
-26457.573203338

> <r_psp_Prime_vdW>
-4062.9112081504

> <r_psp_Prime_Covalent>
4428.15194656375

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2171.85917509523

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.477125855389

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.328303244853

> <r_psp_Prime_Bond_SGB>
49975.5290399843

> <r_psp_Prime_Angle_Covalent>
2225.97722370242

> <r_psp_Prime_Angle_SGB>
-21649.2298678343

> <r_psp_Prime_Torsion_Covalent>
1734.84641961647

> <r_psp_Prime_NB14_LJ>
4236.98953198285

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25566.2481999899

> <r_psp_Prime_NB14_SGB>
-15628.0056159558

> <r_psp_Prime_NBShort_LJ>
-7885.34101651866

> <r_psp_Prime_NBShort_Lipo>
-2171.85917509523

> <r_psp_Prime_NBShort_Elec>
-53043.4560304315

> <r_psp_Prime_NBShort_SGB>
18025.1323846183

> <r_psp_Prime_NBLong_LJ>
-414.559723614585

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.63462710362

> <r_psp_Prime_NBLong_SGB>
-1166.08200573662

> <r_psp_Prime_Self_SGB>
-34747.6942090199

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
247

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W25IXTFbY0hdW2NIXW5jMU9jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
0.999999994877493

> <r_epik_Ionization_Penalty>
  0.1058

> <r_epik_Ionization_Penalty_Charging>
  0.1058

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0183

> <r_epik_Charging_Adjusted_Penalty>
0.124117383854857

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
41.593402

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,44826500-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1376

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-7.88233126226577

> <r_i_glide_ligand_efficiency>
-0.328430469261074

> <r_i_glide_ligand_efficiency_sa>
-0.947357405331704

> <r_i_glide_ligand_efficiency_ln>
-1.88660356767336

> <r_i_glide_gscore>
-7.90063126226577

> <r_i_glide_evdw>
-44.9779815673828

> <r_i_glide_ecoul>
-1.42654585838318

> <r_i_glide_energy>
-46.404527425766

> <r_i_glide_einternal>
2.25186634063721

> <r_i_glide_emodel>
-67.1633193244094

> <i_i_glide_confnum>
32

> <i_i_glide_posenum>
282

> <r_i_glide_eff_state_penalty>
0.0183

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
44826500

> <s_rge_R1_s_m_title>
44826500

> <s_rge_R1_s_m_entry_id>
17115

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.586

> <s_rge_R1_s_m_smiles>
[*]Oc1ncc[nH]1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
464

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
586

> <r_rge_R1_r_sd_MW>
84.0767

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
48.91

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.4791

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Oc1ncc[nH]1

> <i_rge_R1_i_sd_canvasUID>
529

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Oc1ncc[nH]1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
70293dc04af1b1112bc937f8ab95074d0ead8a2b8ed14eab54c6fee9

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-36.2181935335539

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-1.08419741610123

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.76525893595226

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.37952077220757

> <r_psp_MMGBSA_dG_Bind_Lipo>
-19.9909319671688

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
31.3908827509804

> <r_psp_MMGBSA_dG_Bind_vdW>
-50.9196850649091

> <r_psp_Lig_Strain_Energy>
4.33583630271409

> <r_psp_Lig_Strain_Coulomb>
-3.08157231691564

> <r_psp_Lig_Strain_Covalent>
4.7654598040651

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0305537299192291

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
2.47660050242038

> <r_psp_Lig_Strain_vdW>
0.144794583225035

> <r_psp_Ligand_Energy>
30.1976604604354

> <r_psp_Ligand_Coulomb>
2.42680802110928

> <r_psp_Ligand_Covalent>
32.9801618063902

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.3436107905855

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-15.1893763324788

> <r_psp_Ligand_vdW>
11.3236777560002

> <r_psp_Complex_Energy>
-34101.2715738069

> <r_psp_Complex_Coulomb>
-26457.573203338

> <r_psp_Complex_Covalent>
4428.15194656375

> <r_psp_Complex_Hbond>
-550.477125855389

> <r_psp_Complex_Lipo>
-2171.85917509523

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.35027394409

> <r_psp_Complex_vdW>
-4062.9112081504

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-40.5540298362175

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
1.99737490077314

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.379520772207343

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.0214856970829

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.9142822485619

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-51.0644796481388

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.50909139723141

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.26363709584712

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.66867565718693

> <r_i_glide_lipo>
-3.8151627679477

> <r_i_glide_hbond>
-0.249160850148424

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.26331232449952

> <r_i_glide_erotb>
0.889885637456499

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1970

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   324.382

> <r_qp_dipole>
     7.226

> <r_qp_SASA>
   607.083

> <r_qp_FOSA>
   229.489

> <r_qp_FISA>
   111.834

> <r_qp_PISA>
   265.759

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1053.293

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0495733

> <r_qp_ACxDN^.5/SA>
   0.0128388

> <r_qp_glob>
   0.8246760

> <r_qp_QPpolrz>
    35.968

> <r_qp_QPlogPC16>
    11.308

> <r_qp_QPlogPoct>
    19.163

> <r_qp_QPlogPw>
    11.693

> <r_qp_QPlogPo/w>
     3.182

> <r_qp_QPlogS>
    -4.793

> <r_qp_CIQPlogS>
    -4.656

> <r_qp_QPlogHERG>
    -5.636

> <r_qp_QPPCaco>
   861.747

> <r_qp_QPlogBB>
    -0.774

> <r_qp_QPPMDCK>
   421.214

> <r_qp_QPlogKp>
    -2.260

> <r_qp_IP(eV)>
     8.237

> <r_qp_EA(eV)>
     0.435

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.304

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    83.144

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0287146824866904

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,44826500
                    3D
 Structure written by MMmdl.
 44 47  0  0  1  0            999 V2000
   -3.3453    1.7387    0.1439 C   0  0  0  0  0  0
   -2.2038    0.9340    0.0580 C   0  0  0  0  0  0
   -2.2683   -0.4880    0.0088 C   0  0  0  0  0  0
   -3.5352   -1.0988    0.0580 C   0  0  0  0  0  0
   -4.6742   -0.3005    0.1443 C   0  0  0  0  0  0
   -4.5776    1.0871    0.1853 C   0  0  0  0  0  0
   -0.9117   -0.9745   -0.0807 C   0  0  0  0  0  0
   -0.0680    0.1458   -0.0692 C   0  0  0  0  0  0
   -0.8708    1.2664   -0.0011 N   0  0  0  0  0  0
    1.3706    0.2244   -0.2254 C   0  0  0  0  0  0
    1.9358    1.3374    0.2852 N   0  0  0  0  0  0
    2.0099   -0.6730   -0.7756 O   0  0  0  0  0  0
    3.3621    1.6677    0.2447 C   0  0  0  0  0  0
    3.9203    1.9938   -1.1667 C   0  0  0  0  0  0
    5.4124    2.3808   -1.1666 C   0  0  0  0  0  0
    5.7306    3.4840   -0.1445 C   0  0  0  0  0  0
    5.2667    3.0875    1.2663 C   0  0  0  0  0  0
    3.7707    2.7177    1.3061 C   0  0  0  0  0  0
   -3.2851    2.8166    0.1778 H   0  0  0  0  0  0
   -3.6348   -2.1737    0.0328 H   0  0  0  0  0  0
   -5.6484   -0.7659    0.1811 H   0  0  0  0  0  0
   -5.4817    1.6745    0.2525 H   0  0  0  0  0  0
   -0.4832    2.1986   -0.0073 H   0  0  0  0  0  0
    1.3306    2.0488    0.6675 H   0  0  0  0  0  0
    3.8887    0.7607    0.5534 H   0  0  0  0  0  0
    3.7744    1.1488   -1.8410 H   0  0  0  0  0  0
    3.3561    2.8298   -1.5833 H   0  0  0  0  0  0
    6.0129    1.4978   -0.9429 H   0  0  0  0  0  0
    5.7107    2.7030   -2.1651 H   0  0  0  0  0  0
    6.8021    3.6877   -0.1394 H   0  0  0  0  0  0
    5.2437    4.4136   -0.4435 H   0  0  0  0  0  0
    5.8580    2.2397    1.6160 H   0  0  0  0  0  0
    5.4655    3.9020    1.9639 H   0  0  0  0  0  0
    3.1968    3.6306    1.1380 H   0  0  0  0  0  0
    3.5142    2.3634    2.3058 H   0  0  0  0  0  0
   -1.1282   -5.5394   -1.3023 O   0  0  0  0  0  0
   -0.7275   -4.5002   -0.7826 C   0  0  0  0  0  0
   -1.2647   -3.2681   -0.8672 N   0  0  0  0  0  0
   -0.5437   -2.3871   -0.1590 C   0  0  0  0  0  0
    0.4679   -3.0482    0.3905 C   0  0  0  0  0  0
    0.3518   -4.3269    0.0057 N   0  0  0  0  0  0
    0.9956   -5.0571    0.2735 H   0  0  0  0  0  0
   -2.0859   -3.0268   -1.4025 H   0  0  0  0  0  0
    1.2845   -2.7467    1.0304 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  2  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 38 43  1  0  0  0
 39 40  2  0  0  0
 40 41  1  0  0  0
 40 44  1  0  0  0
 41 42  1  0  0  0
M  END
> <s_m_entry_id>
7141

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34134.5559845333

> <r_psp_Prime_Solv_GB>
-5189.85140716587

> <r_psp_Prime_Coulomb>
-26483.8303800741

> <r_psp_Prime_vdW>
-4060.13720190404

> <r_psp_Prime_Covalent>
4417.7967643214

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2172.00633780306

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.274887920096

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.239023582825

> <r_psp_Prime_Bond_SGB>
49979.1774301492

> <r_psp_Prime_Angle_Covalent>
2224.48765397489

> <r_psp_Prime_Angle_SGB>
-21656.6652091638

> <r_psp_Prime_Torsion_Covalent>
1726.07008676368

> <r_psp_Prime_NB14_LJ>
4236.80398092807

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25537.7706330093

> <r_psp_Prime_NB14_SGB>
-15617.5369538163

> <r_psp_Prime_NBShort_LJ>
-7882.25009426106

> <r_psp_Prime_NBShort_Lipo>
-2172.00633780306

> <r_psp_Prime_NBShort_Elec>
-53042.7820673567

> <r_psp_Prime_NBShort_SGB>
18021.6939944527

> <r_psp_Prime_NBLong_LJ>
-414.691088571052

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1021.18105427331

> <r_psp_Prime_NBLong_SGB>
-1165.61373743754

> <r_psp_Prime_Self_SGB>
-34750.9069313501

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
65

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKFtuSF1jMz1PKVtjSF1bbkhdMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
1.99773589929739e-005

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
33.656493

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,44826500-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1377

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.17018572274767

> <r_i_glide_ligand_efficiency>
-0.340424405114486

> <r_i_glide_ligand_efficiency_sa>
-0.981953902956812

> <r_i_glide_ligand_efficiency_ln>
-1.95550034884717

> <r_i_glide_gscore>
-8.17018572274767

> <r_i_glide_evdw>
-44.7588500976562

> <r_i_glide_ecoul>
-1.09064698219299

> <r_i_glide_energy>
-45.8494970798492

> <r_i_glide_einternal>
1.68148553371429

> <r_i_glide_emodel>
-66.5861045734228

> <i_i_glide_confnum>
37

> <i_i_glide_posenum>
67

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
44826500

> <s_rge_R1_s_m_title>
44826500

> <s_rge_R1_s_m_entry_id>
17116

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.586

> <s_rge_R1_s_m_smiles>
[*]c1c[nH]c(n1)O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
464

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
586

> <r_rge_R1_r_sd_MW>
84.0767

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
48.91

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.4791

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Oc1ncc[nH]1

> <i_rge_R1_i_sd_canvasUID>
529

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Oc1ncc[nH]1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
caa8d4232067edd2af2ff63668e08eb05df8339d58f276d0c3bb87b7

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-39.2026027252941

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.6828544935961

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.32385771486952

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.17728283691531

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.2237282474639

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
32.0521097842202

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.4947046463108

> <r_psp_Lig_Strain_Energy>
2.87264473983939

> <r_psp_Lig_Strain_Coulomb>
-0.112426107345868

> <r_psp_Lig_Strain_Covalent>
1.32405858298216

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.00282270349450142

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.325967396887108

> <r_psp_Lig_Strain_vdW>
1.33222216382148

> <r_psp_Ligand_Energy>
-0.102341074204276

> <r_psp_Ligand_Coulomb>
-20.2317116374683

> <r_psp_Ligand_Covalent>
26.0663807851204

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.25797721811238

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-15.3517365875021

> <r_psp_Ligand_vdW>
10.6727035837581

> <r_psp_Complex_Energy>
-34134.5559845333

> <r_psp_Complex_Coulomb>
-26483.8303800741

> <r_psp_Complex_Covalent>
4417.7967643214

> <r_psp_Complex_Hbond>
-550.274887920096

> <r_psp_Complex_Lipo>
-2172.00633780306

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.85140716587

> <r_psp_Complex_vdW>
-4060.13720190404

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-42.0752474650872

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.57042838629059

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.177282836915083

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.2265509509534

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
31.7261423873351

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.8269268101367

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.63344178022059

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.45016267033088

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.38298172238469

> <r_i_glide_lipo>
-4.00234784922531

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.4782068312758

> <r_i_glide_erotb>
0.711908509965199

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1636

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   324.382

> <r_qp_dipole>
    11.311

> <r_qp_SASA>
   607.075

> <r_qp_FOSA>
   237.415

> <r_qp_FISA>
   159.277

> <r_qp_PISA>
   210.383

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1043.114

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.1226498

> <r_qp_ACxDN^.5/SA>
   0.0148252

> <r_qp_glob>
   0.8193644

> <r_qp_QPpolrz>
    36.316

> <r_qp_QPlogPC16>
    11.373

> <r_qp_QPlogPoct>
    21.931

> <r_qp_QPlogPw>
    13.544

> <r_qp_QPlogPo/w>
     2.511

> <r_qp_QPlogS>
    -4.915

> <r_qp_CIQPlogS>
    -4.541

> <r_qp_QPlogHERG>
    -5.458

> <r_qp_QPPCaco>
   305.826

> <r_qp_QPlogBB>
    -1.139

> <r_qp_QPPMDCK>
   137.470

> <r_qp_QPlogKp>
    -3.522

> <r_qp_IP(eV)>
     7.928

> <r_qp_EA(eV)>
     0.734

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.261

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    86.133

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   104.567

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00118635355858385

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,44826500
                    3D
 Structure written by MMmdl.
 44 47  0  0  1  0            999 V2000
   -3.3453    1.7386    0.1438 C   0  0  0  0  0  0
   -2.2038    0.9340    0.0580 C   0  0  0  0  0  0
   -2.2683   -0.4880    0.0088 C   0  0  0  0  0  0
   -3.5353   -1.0988    0.0580 C   0  0  0  0  0  0
   -4.6742   -0.3005    0.1442 C   0  0  0  0  0  0
   -4.5776    1.0871    0.1853 C   0  0  0  0  0  0
   -0.9117   -0.9745   -0.0807 C   0  0  0  0  0  0
   -0.0680    0.1458   -0.0692 C   0  0  0  0  0  0
   -0.8708    1.2664   -0.0011 N   0  0  0  0  0  0
    1.3705    0.2244   -0.2254 C   0  0  0  0  0  0
    1.9357    1.3374    0.2852 N   0  0  0  0  0  0
    2.0099   -0.6730   -0.7757 O   0  0  0  0  0  0
    3.3620    1.6677    0.2447 C   0  0  0  0  0  0
    3.9202    1.9938   -1.1667 C   0  0  0  0  0  0
    5.4124    2.3808   -1.1666 C   0  0  0  0  0  0
    5.7307    3.4840   -0.1445 C   0  0  0  0  0  0
    5.2667    3.0874    1.2663 C   0  0  0  0  0  0
    3.7708    2.7176    1.3061 C   0  0  0  0  0  0
   -3.2851    2.8166    0.1777 H   0  0  0  0  0  0
   -3.6348   -2.1737    0.0328 H   0  0  0  0  0  0
   -5.6485   -0.7658    0.1811 H   0  0  0  0  0  0
   -5.4817    1.6745    0.2524 H   0  0  0  0  0  0
   -0.4832    2.1986   -0.0073 H   0  0  0  0  0  0
    1.3306    2.0488    0.6675 H   0  0  0  0  0  0
    3.8887    0.7607    0.5533 H   0  0  0  0  0  0
    3.7744    1.1489   -1.8410 H   0  0  0  0  0  0
    3.3560    2.8298   -1.5833 H   0  0  0  0  0  0
    6.0129    1.4978   -0.9430 H   0  0  0  0  0  0
    5.7106    2.7031   -2.1651 H   0  0  0  0  0  0
    6.8022    3.6877   -0.1393 H   0  0  0  0  0  0
    5.2437    4.4136   -0.4434 H   0  0  0  0  0  0
    5.8580    2.2396    1.6160 H   0  0  0  0  0  0
    5.4656    3.9019    1.9639 H   0  0  0  0  0  0
    3.1969    3.6306    1.1380 H   0  0  0  0  0  0
    3.5143    2.3633    2.3059 H   0  0  0  0  0  0
   -1.1282   -5.5394   -1.3022 O   0  0  0  0  0  0
   -0.7275   -4.5002   -0.7825 C   0  0  0  0  0  0
    0.3518   -4.3269    0.0057 N   0  0  0  0  0  0
    0.4680   -3.0482    0.3904 C   0  0  0  0  0  0
   -0.5437   -2.3871   -0.1590 C   0  0  0  0  0  0
   -1.2647   -3.2681   -0.8672 N   0  0  0  0  0  0
   -2.0860   -3.0269   -1.4023 H   0  0  0  0  0  0
    0.9957   -5.0570    0.2735 H   0  0  0  0  0  0
    1.2846   -2.7466    1.0302 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  2  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 38 43  1  0  0  0
 39 40  2  0  0  0
 39 44  1  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
M  END
> <s_m_entry_id>
7142

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34134.5559890171

> <r_psp_Prime_Solv_GB>
-5189.85141407461

> <r_psp_Prime_Coulomb>
-26483.8303694857

> <r_psp_Prime_vdW>
-4060.13720745633

> <r_psp_Prime_Covalent>
4417.7967560161

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2172.00633651019

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.274883518759

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.239024075617

> <r_psp_Prime_Bond_SGB>
49979.1774315709

> <r_psp_Prime_Angle_Covalent>
2224.48765174877

> <r_psp_Prime_Angle_SGB>
-21656.6652166472

> <r_psp_Prime_Torsion_Covalent>
1726.07008019172

> <r_psp_Prime_NB14_LJ>
4236.80397829907

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25537.7706334471

> <r_psp_Prime_NB14_SGB>
-15617.5369386414

> <r_psp_Prime_NBShort_LJ>
-7882.25009715581

> <r_psp_Prime_NBShort_Lipo>
-2172.00633651019

> <r_psp_Prime_NBShort_Elec>
-53042.7820439438

> <r_psp_Prime_NBShort_SGB>
18021.6939944773

> <r_psp_Prime_NBLong_LJ>
-414.691088599593

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1021.18104101096

> <r_psp_Prime_NBLong_SGB>
-1165.61374753763

> <r_psp_Prime_Self_SGB>
-34750.9069372965

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
66

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKFtuSF0zKVtjSF1bbkhdYzM9TyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
1.63192664869844e-005

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
33.656499

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,44826500-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1378

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.17018572274767

> <r_i_glide_ligand_efficiency>
-0.340424405114486

> <r_i_glide_ligand_efficiency_sa>
-0.981953902956812

> <r_i_glide_ligand_efficiency_ln>
-1.95550034884717

> <r_i_glide_gscore>
-8.17018572274767

> <r_i_glide_evdw>
-44.7588500976562

> <r_i_glide_ecoul>
-1.09064698219299

> <r_i_glide_energy>
-45.8494970798492

> <r_i_glide_einternal>
1.68148553371429

> <r_i_glide_emodel>
-66.5861045734228

> <i_i_glide_confnum>
37

> <i_i_glide_posenum>
67

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
44826500

> <s_rge_R1_s_m_title>
44826500

> <s_rge_R1_s_m_entry_id>
17117

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.586

> <s_rge_R1_s_m_smiles>
[*]c1cnc([nH]1)O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
464

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
586

> <r_rge_R1_r_sd_MW>
84.0767

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
48.91

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.4791

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Oc1ncc[nH]1

> <i_rge_R1_i_sd_canvasUID>
529

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Oc1ncc[nH]1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
20fbed3ffca8817a6e3433d18cb8bf642db5997cb99176183b98ce2e

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-39.2026071123473

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.68284450506326

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.32384979518611

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.17727843557816

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.2237269887482

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
32.0521033140321

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.4947102920855

> <r_psp_Lig_Strain_Energy>
2.87262504633517

> <r_psp_Lig_Strain_Coulomb>
-0.112429340372383

> <r_psp_Lig_Strain_Covalent>
1.32405066329823

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.00282264920021258

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.325961503161096

> <r_psp_Lig_Strain_vdW>
1.33221957104796

> <r_psp_Ligand_Energy>
-0.102341170941628

> <r_psp_Ligand_Coulomb>
-20.2317110376713

> <r_psp_Ligand_Covalent>
26.0663803995051

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.25797718396605

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-15.3517370260506

> <r_psp_Ligand_vdW>
10.6727036772412

> <r_psp_Complex_Energy>
-34134.5559890171

> <r_psp_Complex_Coulomb>
-26483.8303694857

> <r_psp_Complex_Covalent>
4417.7967560161

> <r_psp_Complex_Hbond>
-550.274883518759

> <r_psp_Complex_Lipo>
-2172.00633651019

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.85141407461

> <r_psp_Complex_vdW>
-4060.13720745633

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-42.075232158626

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.57041516472964

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.177278435577932

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.2265496379432

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
31.7261418108728

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.826929863138

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.63344196301447

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.45016294452171

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.38298277240783

> <r_i_glide_lipo>
-4.00234784922531

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.4782068312758

> <r_i_glide_erotb>
0.711908509965199

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1637

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   324.382

> <r_qp_dipole>
    11.311

> <r_qp_SASA>
   607.139

> <r_qp_FOSA>
   237.414

> <r_qp_FISA>
   159.278

> <r_qp_PISA>
   210.447

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1043.171

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.1226508

> <r_qp_ACxDN^.5/SA>
   0.0148236

> <r_qp_glob>
   0.8193077

> <r_qp_QPpolrz>
    36.319

> <r_qp_QPlogPC16>
    11.373

> <r_qp_QPlogPoct>
    21.932

> <r_qp_QPlogPw>
    13.545

> <r_qp_QPlogPo/w>
     2.511

> <r_qp_QPlogS>
    -4.916

> <r_qp_CIQPlogS>
    -4.541

> <r_qp_QPlogHERG>
    -5.459

> <r_qp_QPPCaco>
   305.821

> <r_qp_QPlogBB>
    -1.139

> <r_qp_QPPMDCK>
   137.468

> <r_qp_QPlogKp>
    -3.522

> <r_qp_IP(eV)>
     7.928

> <r_qp_EA(eV)>
     0.734

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.261

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    86.135

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   104.567

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00118404406799281

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,44826500
                    3D
 Structure written by MMmdl.
 44 47  0  0  1  0            999 V2000
   -3.3485    1.7327    0.1723 C   0  0  0  0  0  0
   -2.2062    0.9295    0.0814 C   0  0  0  0  0  0
   -2.2717   -0.4919    0.0175 C   0  0  0  0  0  0
   -3.5379   -1.1040    0.0596 C   0  0  0  0  0  0
   -4.6770   -0.3071    0.1534 C   0  0  0  0  0  0
   -4.5807    1.0803    0.2074 C   0  0  0  0  0  0
   -0.9126   -0.9720   -0.0746 C   0  0  0  0  0  0
   -0.0659    0.1452   -0.0369 C   0  0  0  0  0  0
   -0.8719    1.2637    0.0324 N   0  0  0  0  0  0
    1.3753    0.2178   -0.1720 C   0  0  0  0  0  0
    1.9341    1.3518    0.2980 N   0  0  0  0  0  0
    2.0218   -0.7054   -0.6690 O   0  0  0  0  0  0
    3.3616    1.6782    0.2669 C   0  0  0  0  0  0
    3.9430    1.9397   -1.1486 C   0  0  0  0  0  0
    5.4346    2.3275   -1.1421 C   0  0  0  0  0  0
    5.7342    3.4793   -0.1695 C   0  0  0  0  0  0
    5.2505    3.1468    1.2513 C   0  0  0  0  0  0
    3.7549    2.7741    1.2869 C   0  0  0  0  0  0
   -3.2892    2.8103    0.2166 H   0  0  0  0  0  0
   -3.6344   -2.1789    0.0187 H   0  0  0  0  0  0
   -5.6508   -0.7736    0.1839 H   0  0  0  0  0  0
   -5.4850    1.6667    0.2791 H   0  0  0  0  0  0
   -0.4857    2.1965    0.0381 H   0  0  0  0  0  0
    1.3238    2.0825    0.6321 H   0  0  0  0  0  0
    3.8818    0.7858    0.6251 H   0  0  0  0  0  0
    3.8076    1.0647   -1.7856 H   0  0  0  0  0  0
    3.3860    2.7555   -1.6118 H   0  0  0  0  0  0
    6.0313    1.4571   -0.8645 H   0  0  0  0  0  0
    5.7502    2.6008   -2.1497 H   0  0  0  0  0  0
    6.8047    3.6881   -0.1586 H   0  0  0  0  0  0
    5.2483    4.3915   -0.5191 H   0  0  0  0  0  0
    5.8386    2.3176    1.6478 H   0  0  0  0  0  0
    5.4372    3.9929    1.9137 H   0  0  0  0  0  0
    3.1820    3.6776    1.0716 H   0  0  0  0  0  0
    3.4859    2.4627    2.2976 H   0  0  0  0  0  0
   -1.8282   -3.0126   -1.9948 O   0  0  0  0  0  0
   -1.0230   -3.1992   -1.0818 C   0  0  0  0  0  0
   -0.3787   -4.3464   -0.7956 N   0  0  0  0  0  0
    0.4414   -4.1909    0.2472 C   0  0  0  0  0  0
    0.3281   -2.9321    0.6451 C   0  0  0  0  0  0
   -0.5698   -2.3180   -0.1513 N   0  0  0  0  0  0
   -0.4878   -5.2124   -1.3031 H   0  0  0  0  0  0
    1.0359   -5.0220    0.5973 H   0  0  0  0  0  0
    0.8066   -2.3830    1.4438 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  2  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 38 42  1  0  0  0
 39 40  2  0  0  0
 39 43  1  0  0  0
 40 41  1  0  0  0
 40 44  1  0  0  0
M  END
> <s_m_entry_id>
7282

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34104.6388919486

> <r_psp_Prime_Solv_GB>
-5192.18069317714

> <r_psp_Prime_Coulomb>
-26457.0467758624

> <r_psp_Prime_vdW>
-4058.31185815008

> <r_psp_Prime_Covalent>
4419.35612668878

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2170.1028235718

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.100333888416

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.992017954963

> <r_psp_Prime_Bond_SGB>
49976.7105432992

> <r_psp_Prime_Angle_Covalent>
2223.36626172579

> <r_psp_Prime_Angle_SGB>
-21648.228633097

> <r_psp_Prime_Torsion_Covalent>
1726.99784700803

> <r_psp_Prime_NB14_LJ>
4237.16284297738

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25613.9794807607

> <r_psp_Prime_NB14_SGB>
-15639.0771702328

> <r_psp_Prime_NBShort_LJ>
-7880.7889662491

> <r_psp_Prime_NBShort_Lipo>
-2170.1028235718

> <r_psp_Prime_NBShort_Elec>
-53092.0507237824

> <r_psp_Prime_NBShort_SGB>
18033.1042643913

> <r_psp_Prime_NBLong_LJ>
-414.685734878365

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1021.02446715931

> <r_psp_Prime_NBLong_SGB>
-1167.12741281309

> <r_psp_Prime_Self_SGB>
-34747.5622847247

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
206

> <i_lp_mmshare_version>
53156

> <s_epik_input>
Tz1jMVtuSF1bY0hdW2NIXW4xLWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
1.63191075102633e-005

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
38.608973

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,44826500-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1379

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.55861377759903

> <r_i_glide_ligand_efficiency>
-0.35660890739996

> <r_i_glide_ligand_efficiency_sa>
-1.02863808584108

> <r_i_glide_ligand_efficiency_ln>
-2.04846900617513

> <r_i_glide_gscore>
-8.55861377759903

> <r_i_glide_evdw>
-44.6090621948242

> <r_i_glide_ecoul>
-1.05435216426849

> <r_i_glide_energy>
-45.6634143590927

> <r_i_glide_einternal>
2.95247197151184

> <r_i_glide_emodel>
-65.676295377203

> <i_i_glide_confnum>
23

> <i_i_glide_posenum>
69

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
44826500

> <s_rge_R1_s_m_title>
44826500

> <s_rge_R1_s_m_entry_id>
17118

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.586

> <s_rge_R1_s_m_smiles>
[*]n1ccnc1O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
464

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
586

> <r_rge_R1_r_sd_MW>
84.0767

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
48.91

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.4791

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Oc1ncc[nH]1

> <i_rge_R1_i_sd_canvasUID>
529

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Oc1ncc[nH]1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
39f139484d1b4b174e50b3e373c1540bf97a27dc80a611d9939bb1ff

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-39.6871182333416

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.06812062511017

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.73584954106445

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00272880523459662

> <r_psp_MMGBSA_dG_Bind_Lipo>
-18.5970698822748

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.8193676657875

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.5744161274883

> <r_psp_Lig_Strain_Energy>
3.91555162649024

> <r_psp_Lig_Strain_Coulomb>
-1.27335183142213

> <r_psp_Lig_Strain_Covalent>
1.73605040917704

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0120601074815945

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.813963775459513

> <r_psp_Lig_Strain_vdW>
2.62682916579421

> <r_psp_Ligand_Energy>
30.2992670185378

> <r_psp_Ligand_Coulomb>
6.93715870571231

> <r_psp_Ligand_Covalent>
27.2137513263081

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-0.981121352042871

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-14.4482804803332

> <r_psp_Ligand_vdW>
11.5777588188934

> <r_psp_Complex_Energy>
-34104.6388919486

> <r_psp_Complex_Coulomb>
-26457.0467758624

> <r_psp_Complex_Covalent>
4419.35612668878

> <r_psp_Complex_Hbond>
-550.100333888416

> <r_psp_Complex_Lipo>
-2170.1028235718

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5192.18069317714

> <r_psp_Complex_vdW>
-4058.31185815008

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-43.602669859778

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.79476879372669

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00272880523436925

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-18.6091299897516

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.0054038903299

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.2012452932872

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.65362992638923

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.48044488958385

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.4989485164284

> <r_i_glide_lipo>
-4.02236709659728

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.85954925658546

> <r_i_glide_erotb>
0.711908509965199

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
966

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   324.382

> <r_qp_dipole>
     7.584

> <r_qp_SASA>
   606.777

> <r_qp_FOSA>
   237.558

> <r_qp_FISA>
   119.350

> <r_qp_PISA>
   249.869

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1045.923

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0549862

> <r_qp_ACxDN^.5/SA>
   0.0128453

> <r_qp_glob>
   0.8212379

> <r_qp_QPpolrz>
    36.806

> <r_qp_QPlogPC16>
    11.172

> <r_qp_QPlogPoct>
    19.594

> <r_qp_QPlogPw>
    12.076

> <r_qp_QPlogPo/w>
     3.064

> <r_qp_QPlogS>
    -5.113

> <r_qp_CIQPlogS>
    -4.656

> <r_qp_QPlogHERG>
    -5.616

> <r_qp_QPPCaco>
   731.320

> <r_qp_QPlogBB>
    -0.737

> <r_qp_QPPMDCK>
   352.750

> <r_qp_QPlogKp>
    -2.647

> <r_qp_IP(eV)>
     7.930

> <r_qp_EA(eV)>
     0.628

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.368

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    96.147

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    91.101

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00563816387262861

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,44826537
                    3D
 Structure written by MMmdl.
 46 49  0  0  1  0            999 V2000
   -3.3191   -1.6976    0.0272 C   0  0  0  0  0  0
   -2.2575   -0.7876   -0.0298 C   0  0  0  0  0  0
   -0.8915   -1.1933   -0.0195 C   0  0  0  0  0  0
   -0.6134   -2.5708    0.0695 C   0  0  0  0  0  0
   -1.6672   -3.4805    0.1285 C   0  0  0  0  0  0
   -2.9900   -3.0500    0.1051 C   0  0  0  0  0  0
   -0.0791    0.0015   -0.0937 C   0  0  0  0  0  0
   -0.9726    1.0861   -0.1363 C   0  0  0  0  0  0
   -2.2555    0.5834   -0.1065 N   0  0  0  0  0  0
   -0.7073    2.4966   -0.3236 C   0  0  0  0  0  0
   -1.6036    3.3189    0.2583 N   0  0  0  0  0  0
    0.2715    2.8897   -0.9600 O   0  0  0  0  0  0
   -1.5762    4.7821    0.2126 C   0  0  0  0  0  0
   -1.8920    5.4011   -1.1754 C   0  0  0  0  0  0
   -1.9040    6.9429   -1.1776 C   0  0  0  0  0  0
   -2.7901    7.5228   -0.0630 C   0  0  0  0  0  0
   -2.3786    6.9792    1.3146 C   0  0  0  0  0  0
   -2.3831    5.4384    1.3587 C   0  0  0  0  0  0
   -4.3503   -1.3764    0.0140 H   0  0  0  0  0  0
    0.4027   -2.9335    0.1012 H   0  0  0  0  0  0
   -1.4543   -4.5374    0.1962 H   0  0  0  0  0  0
   -3.7819   -3.7832    0.1521 H   0  0  0  0  0  0
   -3.0638    1.1866   -0.1558 H   0  0  0  0  0  0
   -2.4028    2.9072    0.7170 H   0  0  0  0  0  0
   -0.5421    5.0705    0.4194 H   0  0  0  0  0  0
   -1.1770    5.0513   -1.9213 H   0  0  0  0  0  0
   -2.8767    5.0580   -1.4970 H   0  0  0  0  0  0
   -0.8842    7.3114   -1.0554 H   0  0  0  0  0  0
   -2.2426    7.3084   -2.1479 H   0  0  0  0  0  0
   -2.7272    8.6117   -0.0662 H   0  0  0  0  0  0
   -3.8350    7.2767   -0.2586 H   0  0  0  0  0  0
   -1.3808    7.3441    1.5638 H   0  0  0  0  0  0
   -3.0447    7.3737    2.0828 H   0  0  0  0  0  0
   -3.4205    5.1057    1.2953 H   0  0  0  0  0  0
   -2.0033    5.1055    2.3259 H   0  0  0  0  0  0
    4.1056    2.1396    1.2744 C   0  0  0  0  0  0
    3.3888    1.0228    0.5405 C   0  0  0  0  0  0
    2.0318    1.0305    0.5611 N   0  0  0  0  0  0
    1.4204    0.0223   -0.1185 C   0  0  0  0  0  0
    2.1871   -0.9532   -0.7674 C   0  0  0  0  0  0
    3.5475   -0.9029   -0.7444 N   0  0  0  0  0  0
    4.1639    0.0958   -0.0840 N   0  0  0  0  0  0
    3.4089    2.8619    1.7030 H   0  0  0  0  0  0
    4.7683    2.6750    0.5937 H   0  0  0  0  0  0
    4.7135    1.7310    2.0822 H   0  0  0  0  0  0
    1.7385   -1.7618   -1.3244 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 42  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 40 41  1  0  0  0
 40 46  1  0  0  0
 41 42  2  0  0  0
M  END
> <s_m_entry_id>
7293

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34131.8081467363

> <r_psp_Prime_Solv_GB>
-5189.78224410939

> <r_psp_Prime_Coulomb>
-26492.6335146672

> <r_psp_Prime_vdW>
-4053.18115880133

> <r_psp_Prime_Covalent>
4423.96178827144

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.82027432092

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.100209121327

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.368119939134

> <r_psp_Prime_Bond_SGB>
49970.5173640818

> <r_psp_Prime_Angle_Covalent>
2221.90543970955

> <r_psp_Prime_Angle_SGB>
-21659.062855188

> <r_psp_Prime_Torsion_Covalent>
1733.68822862276

> <r_psp_Prime_NB14_LJ>
4248.64259654045

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25544.269756258

> <r_psp_Prime_NB14_SGB>
-15618.104453693

> <r_psp_Prime_NBShort_LJ>
-7886.69552277124

> <r_psp_Prime_NBShort_Lipo>
-2173.82027432092

> <r_psp_Prime_NBShort_Elec>
-53055.3444064917

> <r_psp_Prime_NBShort_SGB>
18019.0934665095

> <r_psp_Prime_NBLong_LJ>
-415.128232570539

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.44113556643

> <r_psp_Prime_NBLong_SGB>
-1163.25633278984

> <r_psp_Prime_Self_SGB>
-34738.9694330298

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
217

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKFtjSF1ubjMpbmMzW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
46.566974

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,44826537-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
68

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.08892817640167

> <r_i_glide_ligand_efficiency>
-0.323557127056067

> <r_i_glide_ligand_efficiency_sa>
-0.946086777822021

> <r_i_glide_ligand_efficiency_ln>
-1.91731838342371

> <r_i_glide_gscore>
-8.08892817640167

> <r_i_glide_evdw>
-39.287425994873

> <r_i_glide_ecoul>
-1.91754496097565

> <r_i_glide_energy>
-41.2049709558487

> <r_i_glide_einternal>
2.57497525215149

> <r_i_glide_emodel>
-55.9464557390764

> <i_i_glide_confnum>
47

> <i_i_glide_posenum>
357

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
44826537

> <s_rge_R1_s_m_title>
44826537

> <s_rge_R1_s_m_entry_id>
16021

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.74

> <s_rge_R1_s_m_smiles>
[*]c1cnnc(n1)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
22

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
74

> <r_rge_R1_r_sd_MW>
95.1026

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
3

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
38.67

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.4604

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1nccnn1

> <i_rge_R1_i_sd_canvasUID>
22

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1nccnn1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
9df88a822d51309159b4aa07c32a13dba9cb2e93397eae45417d8b22

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-45.3924262812798

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.80238244036082

> <r_psp_MMGBSA_dG_Bind_Covalent>
8.04724465075469

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00260403814604615

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.9013700054734

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.1590896311627

> <r_psp_MMGBSA_dG_Bind_vdW>
-52.8924040791157

> <r_psp_Lig_Strain_Energy>
7.29560297342182

> <r_psp_Lig_Strain_Coulomb>
-0.106639894179068

> <r_psp_Lig_Strain_Covalent>
8.04744551886883

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.122212718423557

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.075361376000231

> <r_psp_Lig_Strain_vdW>
-0.842776745691761

> <r_psp_Ligand_Energy>
8.83532027874803

> <r_psp_Ligand_Coulomb>
-26.9153182838714

> <r_psp_Ligand_Covalent>
25.5080177992757

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.39427197796975

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.3895533779615

> <r_psp_Ligand_vdW>
23.0264461192749

> <r_psp_Complex_Energy>
-34131.8081467363

> <r_psp_Complex_Coulomb>
-26492.6335146672

> <r_psp_Complex_Covalent>
4423.96178827144

> <r_psp_Complex_Hbond>
-550.100209121327

> <r_psp_Complex_Lipo>
-2173.82027432092

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.78224410939

> <r_psp_Complex_vdW>
-4053.18115880133

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-52.6880292546484

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.69574254622057

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00260403814581878

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.0235827238921

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.0837282551647

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-52.0496273334284

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.81569705125119

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.72354557687679

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.7593653299094

> <r_i_glide_lipo>
-4.0570520911005

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.45094308637544

> <r_i_glide_erotb>
0.671070044964273

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1747

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   335.408

> <r_qp_dipole>
    10.223

> <r_qp_SASA>
   642.974

> <r_qp_FOSA>
   322.516

> <r_qp_FISA>
   109.743

> <r_qp_PISA>
   210.715

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1117.181

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     6.000

> <r_qp_dip^2/V>
   0.0935449

> <r_qp_ACxDN^.5/SA>
   0.0131969

> <r_qp_glob>
   0.8098174

> <r_qp_QPpolrz>
    39.284

> <r_qp_QPlogPC16>
    11.292

> <r_qp_QPlogPoct>
    20.209

> <r_qp_QPlogPw>
    11.844

> <r_qp_QPlogPo/w>
     3.094

> <r_qp_QPlogS>
    -5.450

> <r_qp_CIQPlogS>
    -4.491

> <r_qp_QPlogHERG>
    -5.614

> <r_qp_QPPCaco>
   901.994

> <r_qp_QPlogBB>
    -0.673

> <r_qp_QPPMDCK>
   442.517

> <r_qp_QPlogKp>
    -2.608

> <r_qp_IP(eV)>
     8.712

> <r_qp_EA(eV)>
     1.047

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.374

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    85.615

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00293414866370177

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,44826886
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
   -3.3077    1.6599   -0.0155 C   0  0  0  0  0  0
   -2.2426    0.7523   -0.0298 C   0  0  0  0  0  0
   -0.8822    1.1651    0.0145 C   0  0  0  0  0  0
   -0.6044    2.5418    0.0780 C   0  0  0  0  0  0
   -1.6614    3.4503    0.0922 C   0  0  0  0  0  0
   -2.9829    3.0150    0.0458 C   0  0  0  0  0  0
   -0.0602   -0.0179   -0.0219 C   0  0  0  0  0  0
   -0.9360   -1.1129   -0.0654 C   0  0  0  0  0  0
   -2.2258   -0.6202   -0.0827 N   0  0  0  0  0  0
   -0.6237   -2.5315   -0.1012 C   0  0  0  0  0  0
   -1.6885   -3.3587   -0.0438 N   0  0  0  0  0  0
    0.5381   -2.9356   -0.1596 O   0  0  0  0  0  0
   -1.6367   -4.8219   -0.0737 C   0  0  0  0  0  0
   -2.9030   -5.4851    0.5197 C   0  0  0  0  0  0
   -2.8706   -7.0256    0.4781 C   0  0  0  0  0  0
   -2.5434   -7.5625   -0.9245 C   0  0  0  0  0  0
   -1.2261   -6.9733   -1.4541 C   0  0  0  0  0  0
   -1.2264   -5.4319   -1.4406 C   0  0  0  0  0  0
   -4.3376    1.3358   -0.0489 H   0  0  0  0  0  0
    0.4147    2.8976    0.1151 H   0  0  0  0  0  0
   -1.4526    4.5090    0.1396 H   0  0  0  0  0  0
   -3.7776    3.7467    0.0586 H   0  0  0  0  0  0
   -3.0286   -1.2307   -0.1213 H   0  0  0  0  0  0
   -2.6118   -2.9529   -0.0710 H   0  0  0  0  0  0
   -0.8401   -5.1105    0.6173 H   0  0  0  0  0  0
   -3.0533   -5.1563    1.5492 H   0  0  0  0  0  0
   -3.7743   -5.1540   -0.0476 H   0  0  0  0  0  0
   -2.1248   -7.3894    1.1868 H   0  0  0  0  0  0
   -3.8279   -7.4258    0.8145 H   0  0  0  0  0  0
   -2.4807   -8.6509   -0.9005 H   0  0  0  0  0  0
   -3.3565   -7.3185   -1.6099 H   0  0  0  0  0  0
   -0.3972   -7.3380   -0.8453 H   0  0  0  0  0  0
   -1.0389   -7.3345   -2.4661 H   0  0  0  0  0  0
   -1.9271   -5.0887   -2.2033 H   0  0  0  0  0  0
   -0.2395   -5.0747   -1.7377 H   0  0  0  0  0  0
    2.0630   -1.7465    4.5423 C   0  0  0  0  0  0
    2.2390   -0.7664    3.4097 C   0  0  0  0  0  0
    2.8971    0.4401    3.2369 C   0  0  0  0  0  0
    2.7276    0.9022    2.0116 N   0  0  0  0  0  0
    1.9743   -0.0046    1.4328 C   0  0  0  0  0  0
    1.6404   -1.0525    2.2305 O   0  0  0  0  0  0
    1.4604    0.0009    0.0090 C   0  0  0  0  0  0
    2.5909   -1.4259    5.4404 H   0  0  0  0  0  0
    2.4428   -2.7340    4.2801 H   0  0  0  0  0  0
    1.0127   -1.8641    4.8094 H   0  0  0  0  0  0
    3.4812    0.9671    3.9767 H   0  0  0  0  0  0
    1.8811   -0.8431   -0.5354 H   0  0  0  0  0  0
    1.8327    0.8742   -0.5283 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 41  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 38 46  1  0  0  0
 39 40  2  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 42 47  1  0  0  0
 42 48  1  0  0  0
M  END
> <s_m_entry_id>
7784

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34121.3582124495

> <r_psp_Prime_Solv_GB>
-5193.55372522516

> <r_psp_Prime_Coulomb>
-26465.3069871149

> <r_psp_Prime_vdW>
-4060.40763975305

> <r_psp_Prime_Covalent>
4419.88572715938

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.62544844508

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.097605083181

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.588704816517

> <r_psp_Prime_Bond_SGB>
49969.3483352747

> <r_psp_Prime_Angle_Covalent>
2225.26505180158

> <r_psp_Prime_Angle_SGB>
-21653.3364842332

> <r_psp_Prime_Torsion_Covalent>
1727.03197054128

> <r_psp_Prime_NB14_LJ>
4237.9116828625

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25576.4617354517

> <r_psp_Prime_NB14_SGB>
-15625.2795411206

> <r_psp_Prime_NBShort_LJ>
-7883.59170615206

> <r_psp_Prime_NBShort_Lipo>
-2175.62544844508

> <r_psp_Prime_NBShort_Elec>
-53061.8421884638

> <r_psp_Prime_NBShort_SGB>
18020.7780885595

> <r_psp_Prime_NBLong_LJ>
-414.727616463486

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1020.07346589731

> <r_psp_Prime_NBLong_SGB>
-1166.17306605398

> <r_psp_Prime_Self_SGB>
-34738.8910576515

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
708

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11jMVtjSF1uYyhvMSlbQ0gyXWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.936112

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,44826886-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
72

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.16918682398552

> <r_i_glide_ligand_efficiency>
-0.326767472959421

> <r_i_glide_ligand_efficiency_sa>
-0.955473886179155

> <r_i_glide_ligand_efficiency_ln>
-1.93634208805867

> <r_i_glide_gscore>
-8.16918682398552

> <r_i_glide_evdw>
-42.7303123474121

> <r_i_glide_ecoul>
-0.864838361740112

> <r_i_glide_energy>
-43.5951507091522

> <r_i_glide_einternal>
1.28937530517578

> <r_i_glide_emodel>
-63.4673367630738

> <i_i_glide_confnum>
74

> <i_i_glide_posenum>
282

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
44826886

> <s_rge_R1_s_m_title>
44826886

> <s_rge_R1_s_m_entry_id>
16025

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.75

> <s_rge_R1_s_m_smiles>
[*]Cc1ncc(o1)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
23

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
75

> <r_rge_R1_r_sd_MW>
97.1152

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.03

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.0884

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1cnc(o1)C

> <i_rge_R1_i_sd_canvasUID>
23

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1cnc(o1)C

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
95a24a91f74e019d5fb334f670dc9f1ddef04030b8cb79a6db78e011

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-43.2931526640386

> <r_psp_MMGBSA_dG_Bind_Coulomb>
3.66660651198981

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.8801180030232

> <r_psp_MMGBSA_dG_Bind_Hbond>
-2.27373675443232e-013

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.4703397072667

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
21.8152584411519

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.1847959128459

> <r_psp_Lig_Strain_Energy>
4.54708496531107

> <r_psp_Lig_Strain_Coulomb>
0.204658286373807

> <r_psp_Lig_Strain_Covalent>
1.8803188711352

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.119772258956675

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.132348356052816

> <r_psp_Lig_Strain_vdW>
2.44953171070593

> <r_psp_Ligand_Energy>
17.185980948318

> <r_psp_Ligand_Coulomb>
-10.0577796838563

> <r_psp_Ligand_Covalent>
27.5990833349426

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.63047640033195

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-8.81720330372151

> <r_psp_Ligand_vdW>
10.0923570012852

> <r_psp_Complex_Energy>
-34121.3582124495

> <r_psp_Complex_Coulomb>
-26465.3069871149

> <r_psp_Complex_Covalent>
4419.88572715938

> <r_psp_Complex_Hbond>
-550.097605083181

> <r_psp_Complex_Lipo>
-2175.62544844508

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5193.55372522516

> <r_psp_Complex_vdW>
-4060.40763975305

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-47.8402376292943

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
3.46194822557663

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.3505674483054

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
21.682910085101

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.6343276235566

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.73172610656155

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.59758915984232

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.2617745724695

> <r_i_glide_lipo>
-4.32202574140725

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.41091732825316

> <r_i_glide_erotb>
0.829997617306513

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1639

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   337.421

> <r_qp_dipole>
     7.554

> <r_qp_SASA>
   662.262

> <r_qp_FOSA>
   366.397

> <r_qp_FISA>
    63.519

> <r_qp_PISA>
   232.346

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1147.308

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0497347

> <r_qp_ACxDN^.5/SA>
   0.0096094

> <r_qp_glob>
   0.8003045

> <r_qp_QPpolrz>
    39.412

> <r_qp_QPlogPC16>
    11.417

> <r_qp_QPlogPoct>
    18.552

> <r_qp_QPlogPw>
     9.805

> <r_qp_QPlogPo/w>
     4.248

> <r_qp_QPlogS>
    -5.917

> <r_qp_CIQPlogS>
    -5.012

> <r_qp_QPlogHERG>
    -5.871

> <r_qp_QPPCaco>
  2474.829

> <r_qp_QPlogBB>
    -0.339

> <r_qp_QPPMDCK>
  1317.425

> <r_qp_QPlogKp>
    -1.488

> <r_qp_IP(eV)>
     8.487

> <r_qp_EA(eV)>
     0.508

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.622

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    70.409

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0132896122180161

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,44827487
                    3D
 Structure written by MMmdl.
 45 48  0  0  1  0            999 V2000
   -3.3574    1.7563    0.2747 C   0  0  0  0  0  0
   -2.2950    0.8505    0.1796 C   0  0  0  0  0  0
   -0.9330    1.2653    0.1679 C   0  0  0  0  0  0
   -0.6522    2.6392    0.2709 C   0  0  0  0  0  0
   -1.7073    3.5441    0.3696 C   0  0  0  0  0  0
   -3.0294    3.1087    0.3688 C   0  0  0  0  0  0
   -0.1229    0.0804    0.0472 C   0  0  0  0  0  0
   -0.9962   -1.0145    0.0273 C   0  0  0  0  0  0
   -2.2840   -0.5213    0.0820 N   0  0  0  0  0  0
   -0.6954   -2.4218   -0.1418 C   0  0  0  0  0  0
   -1.6531   -3.2637    0.2976 N   0  0  0  0  0  0
    0.3689   -2.7971   -0.6361 O   0  0  0  0  0  0
   -1.5990   -4.7262    0.2426 C   0  0  0  0  0  0
   -2.5768   -5.4044    1.2325 C   0  0  0  0  0  0
   -2.5408   -6.9443    1.1799 C   0  0  0  0  0  0
   -2.7081   -7.4805   -0.2508 C   0  0  0  0  0  0
   -1.6576   -6.8776   -1.1975 C   0  0  0  0  0  0
   -1.6702   -5.3358   -1.1834 C   0  0  0  0  0  0
   -4.3879    1.4324    0.2792 H   0  0  0  0  0  0
    0.3672    2.9954    0.2781 H   0  0  0  0  0  0
   -1.4958    4.6004    0.4496 H   0  0  0  0  0  0
   -3.8223    3.8383    0.4467 H   0  0  0  0  0  0
   -3.0888   -1.1300    0.0488 H   0  0  0  0  0  0
   -2.5173   -2.8689    0.6373 H   0  0  0  0  0  0
   -0.6096   -5.0024    0.6170 H   0  0  0  0  0  0
   -2.3705   -5.0743    2.2518 H   0  0  0  0  0  0
   -3.5938   -5.0861    0.9973 H   0  0  0  0  0  0
   -1.5923   -7.2966    1.5888 H   0  0  0  0  0  0
   -3.3192   -7.3557    1.8239 H   0  0  0  0  0  0
   -2.6287   -8.5683   -0.2515 H   0  0  0  0  0  0
   -3.7094   -7.2468   -0.6160 H   0  0  0  0  0  0
   -0.6669   -7.2313   -0.9076 H   0  0  0  0  0  0
   -1.8222   -7.2401   -2.2130 H   0  0  0  0  0  0
   -2.5920   -5.0028   -1.6629 H   0  0  0  0  0  0
   -0.8460   -4.9703   -1.7973 H   0  0  0  0  0  0
    1.6721    1.5253   -2.0894 C   0  0  0  0  0  0
    2.1029    0.7292   -0.9513 N   0  0  0  0  0  0
    1.3382    0.0631   -0.0163 C   0  0  0  0  0  0
    2.1046   -0.6049    0.8152 N   0  0  0  0  0  0
    3.4262   -0.3946    0.4302 N   0  0  0  0  0  0
    3.3899    0.3855   -0.6193 C   0  0  0  0  0  0
    0.6950    1.1869   -2.4359 H   0  0  0  0  0  0
    2.3974    1.4377   -2.8991 H   0  0  0  0  0  0
    1.6037    2.5703   -1.7875 H   0  0  0  0  0  0
    4.2272    0.7447   -1.1995 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 40 41  2  0  0  0
 41 45  1  0  0  0
M  END
> <s_m_entry_id>
7474

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34131.3242530479

> <r_psp_Prime_Solv_GB>
-5190.32952856055

> <r_psp_Prime_Coulomb>
-26479.9374657964

> <r_psp_Prime_vdW>
-4063.03844241305

> <r_psp_Prime_Covalent>
4420.24002887606

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2171.8914525527

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.114858613667

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.151375754072

> <r_psp_Prime_Bond_SGB>
49972.5133518019

> <r_psp_Prime_Angle_Covalent>
2224.29671988838

> <r_psp_Prime_Angle_SGB>
-21653.5153603204

> <r_psp_Prime_Torsion_Covalent>
1728.79193323362

> <r_psp_Prime_NB14_LJ>
4236.93609901627

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25576.8887063922

> <r_psp_Prime_NB14_SGB>
-15631.2355253821

> <r_psp_Prime_NBShort_LJ>
-7885.20874796104

> <r_psp_Prime_NBShort_Lipo>
-2171.8914525527

> <r_psp_Prime_NBShort_Elec>
-53076.5627370438

> <r_psp_Prime_NBShort_SGB>
18031.2654850735

> <r_psp_Prime_NBLong_LJ>
-414.765793468286

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.73656485517

> <r_psp_Prime_NBLong_SGB>
-1165.94529227655

> <r_psp_Prime_Self_SGB>
-34743.4121874568

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
398

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKG4zW0NIM10pbm5bY0hdMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.694273

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,44827487-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1381

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.43595154834459

> <r_i_glide_ligand_efficiency>
-0.351497981181024

> <r_i_glide_ligand_efficiency_sa>
-1.01389562357044

> <r_i_glide_ligand_efficiency_ln>
-2.0191103061116

> <r_i_glide_gscore>
-8.43595154834459

> <r_i_glide_evdw>
-40.8562431335449

> <r_i_glide_ecoul>
-1.32855248451233

> <r_i_glide_energy>
-42.1847956180573

> <r_i_glide_einternal>
2.83629727363586

> <r_i_glide_emodel>
-60.5105560805554

> <i_i_glide_confnum>
25

> <i_i_glide_posenum>
39

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
44827487

> <s_rge_R1_s_m_title>
44827487

> <s_rge_R1_s_m_entry_id>
17120

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.588

> <s_rge_R1_s_m_smiles>
[*]c1nncn1C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
465

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
588

> <r_rge_R1_r_sd_MW>
83.0919

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
30.71

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.6002

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cn1cnnc1

> <i_rge_R1_i_sd_canvasUID>
530

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cn1cnnc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
988e55c7a950b98082c32b2688afb0c6248579aaff425914279f9a70

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-45.4949993704213

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.46384806261267

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.31205657140345

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.017253530486073

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.1825030806481

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
29.3973598904968

> <r_psp_MMGBSA_dG_Bind_vdW>
-49.5408111584784

> <r_psp_Lig_Strain_Energy>
2.29170399774878

> <r_psp_Lig_Strain_Coulomb>
0.468536127761936

> <r_psp_Lig_Strain_Covalent>
1.3122574395156

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0121608184783533

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.259637260977826

> <r_psp_Lig_Strain_vdW>
0.758386872970719

> <r_psp_Ligand_Energy>
9.42178705634187

> <r_psp_Ligand_Coulomb>
-14.5578037907893

> <r_psp_Ligand_Covalent>
28.5214464832517

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.18431713457535

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-13.1751080884601

> <r_psp_Ligand_vdW>
9.81756958691487

> <r_psp_Complex_Energy>
-34131.3242530479

> <r_psp_Complex_Coulomb>
-26479.9374657964

> <r_psp_Complex_Covalent>
4420.24002887606

> <r_psp_Complex_Hbond>
-550.114858613667

> <r_psp_Complex_Lipo>
-2171.8914525527

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.32952856055

> <r_psp_Complex_vdW>
-4063.03844241305

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-47.7867033681177

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.93238419041518

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0172535304858457

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.1946638991217

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
29.6569971514773

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.2991980314537

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.89562497376755

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.84343746065133

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.8890409788312

> <r_i_glide_lipo>
-3.74638422822497

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-3.16320948621538

> <r_i_glide_erotb>
0.715737195449853

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1179

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   323.397

> <r_qp_dipole>
    10.104

> <r_qp_SASA>
   620.118

> <r_qp_FOSA>
   305.865

> <r_qp_FISA>
   105.319

> <r_qp_PISA>
   208.933

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1075.599

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0949140

> <r_qp_ACxDN^.5/SA>
   0.0102625

> <r_qp_glob>
   0.8186996

> <r_qp_QPpolrz>
    37.603

> <r_qp_QPlogPC16>
    10.846

> <r_qp_QPlogPoct>
    18.829

> <r_qp_QPlogPw>
    10.270

> <r_qp_QPlogPo/w>
     3.492

> <r_qp_QPlogS>
    -5.509

> <r_qp_CIQPlogS>
    -4.734

> <r_qp_QPlogHERG>
    -5.462

> <r_qp_QPPCaco>
   993.478

> <r_qp_QPlogBB>
    -0.605

> <r_qp_QPPMDCK>
   491.223

> <r_qp_QPlogKp>
    -2.533

> <r_qp_IP(eV)>
     8.671

> <r_qp_EA(eV)>
     0.714

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.527

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    80.921

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00293737662918897

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,44834977
                    3D
 Structure written by MMmdl.
 45 48  0  0  1  0            999 V2000
   -3.3337    1.7422    0.2166 C   0  0  0  0  0  0
   -2.1974    0.9324    0.1112 C   0  0  0  0  0  0
   -2.2678   -0.4895    0.0745 C   0  0  0  0  0  0
   -3.5360   -1.0946    0.1619 C   0  0  0  0  0  0
   -4.6696   -0.2916    0.2706 C   0  0  0  0  0  0
   -4.5668    1.0960    0.2951 C   0  0  0  0  0  0
   -0.9142   -0.9818   -0.0513 C   0  0  0  0  0  0
   -0.0641    0.1378   -0.0393 C   0  0  0  0  0  0
   -0.8648    1.2602    0.0255 N   0  0  0  0  0  0
    1.3790    0.2129   -0.1847 C   0  0  0  0  0  0
    1.9359    1.3531    0.2720 N   0  0  0  0  0  0
    2.0275   -0.7136   -0.6732 O   0  0  0  0  0  0
    3.3615    1.6850    0.2372 C   0  0  0  0  0  0
    3.9443    1.9294   -1.1809 C   0  0  0  0  0  0
    5.4326    2.3307   -1.1775 C   0  0  0  0  0  0
    5.7217    3.4972   -0.2190 C   0  0  0  0  0  0
    5.2391    3.1789    1.2053 C   0  0  0  0  0  0
    3.7462    2.7970    1.2434 C   0  0  0  0  0  0
   -3.2685    2.8202    0.2401 H   0  0  0  0  0  0
   -3.6377   -2.1697    0.1424 H   0  0  0  0  0  0
   -5.6440   -0.7533    0.3352 H   0  0  0  0  0  0
   -5.4668    1.6876    0.3784 H   0  0  0  0  0  0
   -0.4752    2.1914    0.0118 H   0  0  0  0  0  0
    1.3235    2.0832    0.6040 H   0  0  0  0  0  0
    3.8858    0.8001    0.6078 H   0  0  0  0  0  0
    3.8185    1.0432   -1.8043 H   0  0  0  0  0  0
    3.3813    2.7331   -1.6582 H   0  0  0  0  0  0
    6.0367    1.4690   -0.8889 H   0  0  0  0  0  0
    5.7472    2.5944   -2.1880 H   0  0  0  0  0  0
    6.7904    3.7146   -0.2094 H   0  0  0  0  0  0
    5.2289    4.4012   -0.5809 H   0  0  0  0  0  0
    5.8323    2.3588    1.6131 H   0  0  0  0  0  0
    5.4186    4.0346    1.8575 H   0  0  0  0  0  0
    3.1677    3.6939    1.0150 H   0  0  0  0  0  0
    3.4778    2.4970    2.2576 H   0  0  0  0  0  0
   -1.8142   -2.7667   -2.1155 O   0  0  0  0  0  0
   -1.0968   -3.2319   -1.2292 C   0  0  0  0  0  0
   -0.6780   -4.6395   -1.1649 C   0  0  0  0  0  0
    0.1263   -5.1145   -0.1878 C   0  0  0  0  0  0
    0.5872   -4.2405    0.8151 N   0  0  0  0  0  0
    0.2137   -2.8484    0.8256 N   0  0  0  0  0  0
   -0.5561   -2.4092   -0.1138 C   0  0  0  0  0  0
    1.1949   -4.4789    1.5860 H   0  0  0  0  0  0
   -1.0164   -5.3290   -1.9243 H   0  0  0  0  0  0
    0.4628   -6.1373   -0.1018 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  2  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 44  1  0  0  0
 39 40  1  0  0  0
 39 45  1  0  0  0
 40 41  1  0  0  0
 40 43  1  0  0  0
 41 42  2  0  0  0
M  END
> <s_m_entry_id>
7138

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34085.8925945345

> <r_psp_Prime_Solv_GB>
-5187.67431650325

> <r_psp_Prime_Coulomb>
-26463.3733866131

> <r_psp_Prime_vdW>
-4052.21630974623

> <r_psp_Prime_Covalent>
4434.22867248209

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2169.94737352087

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.657346645569

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
470.204831212558

> <r_psp_Prime_Bond_SGB>
49984.6590618759

> <r_psp_Prime_Angle_Covalent>
2227.34319432191

> <r_psp_Prime_Angle_SGB>
-21651.7908805605

> <r_psp_Prime_Torsion_Covalent>
1736.68064694763

> <r_psp_Prime_NB14_LJ>
4250.6676985006

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25603.5836505486

> <r_psp_Prime_NB14_SGB>
-15636.9053618808

> <r_psp_Prime_NBShort_LJ>
-7887.97207944768

> <r_psp_Prime_NBShort_Lipo>
-2169.94737352087

> <r_psp_Prime_NBShort_Elec>
-53085.557049452

> <r_psp_Prime_NBShort_SGB>
18030.9156806189

> <r_psp_Prime_NBLong_LJ>
-414.911928799145

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.60001229025

> <r_psp_Prime_NBLong_SGB>
-1162.50683943724

> <r_psp_Prime_Self_SGB>
-34752.0459771195

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
62

> <i_lp_mmshare_version>
53156

> <s_epik_input>
Tz1jMVtjSF1bY0hdW25IXW5jMS1jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0281

> <r_epik_Ionization_Penalty_Charging>
  0.0281

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.0280519035076199

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
61.242263

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,44834977-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
76

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-9.82228835429295

> <r_i_glide_ligand_efficiency>
-0.392891534171718

> <r_i_glide_ligand_efficiency_sa>
-1.14882181387913

> <r_i_glide_ligand_efficiency_ln>
-2.3281766901968

> <r_i_glide_gscore>
-9.82228835429295

> <r_i_glide_evdw>
-48.203556060791

> <r_i_glide_ecoul>
-4.14003944396973

> <r_i_glide_energy>
-52.3435955047607

> <r_i_glide_einternal>
4.41846561431885

> <r_i_glide_emodel>
-77.4631949768901

> <i_i_glide_confnum>
69

> <i_i_glide_posenum>
14

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
44834977

> <s_rge_R1_s_m_title>
44834977

> <s_rge_R1_s_m_entry_id>
16029

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.76

> <s_rge_R1_s_m_smiles>
[*]c1c(=O)cc[nH]n1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
24

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
76

> <r_rge_R1_r_sd_MW>
96.0874

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
45.75

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.1816

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
O=c1cc[nH]nc1

> <i_rge_R1_i_sd_canvasUID>
24

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
O=c1cc[nH]nc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
cc756ba227bba92449ec8cb58e423ad86720ee15bac5cd7237bd6c65

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-42.1751936888613

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-12.019971836984

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.89955150600963

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.559741562387558

> <r_psp_MMGBSA_dG_Bind_Lipo>
-18.4896790082212

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
35.6133994399197

> <r_psp_MMGBSA_dG_Bind_vdW>
-52.6187522271075

> <r_psp_Lig_Strain_Energy>
5.86457458147746

> <r_psp_Lig_Strain_Coulomb>
0.00894756487706871

> <r_psp_Lig_Strain_Covalent>
5.89975237412426

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.00607737937492481

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.0562105148190426

> <r_psp_Lig_Strain_vdW>
-0.1064132517178

> <r_psp_Ligand_Energy>
51.5336398881327

> <r_psp_Ligand_Coulomb>
7.56239916683621

> <r_psp_Ligand_Covalent>
37.9225951546711

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-0.933062175165152

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-16.7359355805789

> <r_psp_Ligand_vdW>
23.7176433223695

> <r_psp_Complex_Energy>
-34085.8925945345

> <r_psp_Complex_Coulomb>
-26463.3733866131

> <r_psp_Complex_Covalent>
4434.22867248209

> <r_psp_Complex_Hbond>
-550.657346645569

> <r_psp_Complex_Lipo>
-2169.94737352087

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.67431650325

> <r_psp_Complex_vdW>
-4052.21630974623

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.0397682702896

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-12.0289194019024

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.55974156238733

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-18.495756387591

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
35.5571889251023

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-52.5123389753944

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.68700774755445

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.53051162133168

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.99678479282544

> <r_i_glide_lipo>
-4.28102339460314

> <r_i_glide_hbond>
-0.32

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.85767684233514

> <r_i_glide_erotb>
0.66759560228034

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
12

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   336.393

> <r_qp_dipole>
     6.769

> <r_qp_SASA>
   630.119

> <r_qp_FOSA>
   237.634

> <r_qp_FISA>
   135.339

> <r_qp_PISA>
   257.147

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1089.850

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     6.500

> <r_qp_dip^2/V>
   0.0420478

> <r_qp_ACxDN^.5/SA>
   0.0178670

> <r_qp_glob>
   0.8128057

> <r_qp_QPpolrz>
    38.633

> <r_qp_QPlogPC16>
    11.760

> <r_qp_QPlogPoct>
    21.207

> <r_qp_QPlogPw>
    14.260

> <r_qp_QPlogPo/w>
     2.497

> <r_qp_QPlogS>
    -5.010

> <r_qp_CIQPlogS>
    -4.275

> <r_qp_QPlogHERG>
    -5.787

> <r_qp_QPPCaco>
   515.798

> <r_qp_QPlogBB>
    -0.923

> <r_qp_QPPMDCK>
   241.866

> <r_qp_QPlogKp>
    -2.916

> <r_qp_IP(eV)>
     8.307

> <r_qp_EA(eV)>
     0.466

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.179

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    90.115

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   103.506

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00398816797844672

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,44834977
                    3D
 Structure written by MMmdl.
 45 48  0  0  1  0            999 V2000
   -3.3325    1.6999    0.2126 C   0  0  0  0  0  0
   -2.1824    0.9067    0.1336 C   0  0  0  0  0  0
   -2.2332   -0.5141    0.0652 C   0  0  0  0  0  0
   -3.4940   -1.1375    0.0793 C   0  0  0  0  0  0
   -4.6420   -0.3518    0.1593 C   0  0  0  0  0  0
   -4.5592    1.0362    0.2241 C   0  0  0  0  0  0
   -0.8767   -0.9997   -0.0055 C   0  0  0  0  0  0
   -0.0449    0.1313    0.0242 C   0  0  0  0  0  0
   -0.8522    1.2483    0.0964 N   0  0  0  0  0  0
    1.3990    0.2076   -0.1001 C   0  0  0  0  0  0
    1.9468    1.3689    0.3133 N   0  0  0  0  0  0
    2.0567   -0.7366   -0.5403 O   0  0  0  0  0  0
    3.3716    1.7046    0.2756 C   0  0  0  0  0  0
    3.9631    1.8933   -1.1475 C   0  0  0  0  0  0
    5.4505    2.2981   -1.1509 C   0  0  0  0  0  0
    5.7296    3.5033   -0.2383 C   0  0  0  0  0  0
    5.2392    3.2397    1.1944 C   0  0  0  0  0  0
    3.7464    2.8579    1.2379 C   0  0  0  0  0  0
   -3.2828    2.7778    0.2622 H   0  0  0  0  0  0
   -3.5774   -2.2134    0.0310 H   0  0  0  0  0  0
   -5.6121   -0.8269    0.1714 H   0  0  0  0  0  0
   -5.4699    1.6142    0.2845 H   0  0  0  0  0  0
   -0.4692    2.1823    0.1086 H   0  0  0  0  0  0
    1.3296    2.1100    0.6098 H   0  0  0  0  0  0
    3.8961    0.8376    0.6860 H   0  0  0  0  0  0
    3.8433    0.9827   -1.7361 H   0  0  0  0  0  0
    3.4015    2.6760   -1.6603 H   0  0  0  0  0  0
    6.0549    1.4505   -0.8236 H   0  0  0  0  0  0
    5.7712    2.5214   -2.1692 H   0  0  0  0  0  0
    6.7974    3.7257   -0.2312 H   0  0  0  0  0  0
    5.2351    4.3898   -0.6388 H   0  0  0  0  0  0
    5.8300    2.4351    1.6356 H   0  0  0  0  0  0
    5.4152    4.1192    1.8151 H   0  0  0  0  0  0
    3.1684    3.7437    0.9686 H   0  0  0  0  0  0
    3.4706    2.5998    2.2615 H   0  0  0  0  0  0
    0.6234   -6.2338    0.0153 O   0  0  0  0  0  0
    0.2541   -5.0634   -0.0572 C   0  0  0  0  0  0
   -0.5289   -4.4760   -1.1518 C   0  0  0  0  0  0
   -0.8911   -3.1717   -1.1652 C   0  0  0  0  0  0
   -0.5144   -2.3114   -0.1024 N   0  0  0  0  0  0
    0.2391   -2.8503    1.0183 N   0  0  0  0  0  0
    0.5701   -4.0933    0.9927 C   0  0  0  0  0  0
   -0.8303   -5.0964   -1.9828 H   0  0  0  0  0  0
   -1.4628   -2.7089   -1.9572 H   0  0  0  0  0  0
    1.1389   -4.4331    1.8531 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  2  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 43  1  0  0  0
 39 40  1  0  0  0
 39 44  1  0  0  0
 40 41  1  0  0  0
 41 42  2  0  0  0
 42 45  1  0  0  0
M  END
> <s_m_entry_id>
7217

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34105.1510492566

> <r_psp_Prime_Solv_GB>
-5193.10703450379

> <r_psp_Prime_Coulomb>
-26472.1833992569

> <r_psp_Prime_vdW>
-4048.40801437064

> <r_psp_Prime_Covalent>
4426.84754049661

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2171.92068741643

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.126920217857

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
469.91886429094

> <r_psp_Prime_Bond_SGB>
49972.4256057316

> <r_psp_Prime_Angle_Covalent>
2225.19308540937

> <r_psp_Prime_Angle_SGB>
-21653.5984157915

> <r_psp_Prime_Torsion_Covalent>
1731.7355907963

> <r_psp_Prime_NB14_LJ>
4250.45684342182

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25546.9427216718

> <r_psp_Prime_NB14_SGB>
-15618.7079479439

> <r_psp_Prime_NBShort_LJ>
-7884.04160526007

> <r_psp_Prime_NBShort_Lipo>
-2171.92068741643

> <r_psp_Prime_NBShort_Elec>
-53036.7025213104

> <r_psp_Prime_NBShort_SGB>
18017.3935919124

> <r_psp_Prime_NBLong_LJ>
-414.823252532389

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.57640038173

> <r_psp_Prime_NBLong_SGB>
-1167.33633690056

> <r_psp_Prime_Self_SGB>
-34743.2835315119

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
141

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1uKG5bY0hdMylbY0hdW2NIXWMzPU8pYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
1.85952521900607e-006

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
55.441489

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,44834977-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
75

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.78430274907568

> <r_i_glide_ligand_efficiency>
-0.351372109963027

> <r_i_glide_ligand_efficiency_sa>
-1.0274182811428

> <r_i_glide_ligand_efficiency_ln>
-2.08214299584181

> <r_i_glide_gscore>
-8.78430274907568

> <r_i_glide_evdw>
-46.2756652832031

> <r_i_glide_ecoul>
-1.09879243373871

> <r_i_glide_energy>
-47.3744577169418

> <r_i_glide_einternal>
2.08991122245789

> <r_i_glide_emodel>
-69.8509752361103

> <i_i_glide_confnum>
30

> <i_i_glide_posenum>
297

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
44834977

> <s_rge_R1_s_m_title>
44834977

> <s_rge_R1_s_m_entry_id>
16028

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.76

> <s_rge_R1_s_m_smiles>
c1nn([*])ccc1=O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
24

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
76

> <r_rge_R1_r_sd_MW>
96.0874

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
45.75

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.1816

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
O=c1cc[nH]nc1

> <i_rge_R1_i_sd_canvasUID>
24

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
O=c1cc[nH]nc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
7b3fd55887749c0368ab046677b09c58e48aa6b5606119a4f3471e23

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-42.4814781921887

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.33164467184542

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.13144585134069

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.029315134676267

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.2339392919862

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
27.5354764367512

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.553501381683

> <r_psp_Lig_Strain_Energy>
5.66762422949662

> <r_psp_Lig_Strain_Coulomb>
1.18389246553988

> <r_psp_Lig_Strain_Covalent>
2.13164671945361

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0149332231003638

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.380008609689114

> <r_psp_Lig_Strain_vdW>
2.74702687729259

> <r_psp_Ligand_Energy>
32.5814696693947

> <r_psp_Ligand_Coulomb>
-8.93594064208707

> <r_psp_Ligand_Covalent>
34.3095688238596

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.16211578695972

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-14.0907305779525

> <r_psp_Ligand_vdW>
22.4606878525344

> <r_psp_Complex_Energy>
-34105.1510492566

> <r_psp_Complex_Coulomb>
-26472.1833992569

> <r_psp_Complex_Covalent>
4426.84754049661

> <r_psp_Complex_Hbond>
-550.126920217857

> <r_psp_Complex_Lipo>
-2171.92068741643

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5193.10703450379

> <r_psp_Complex_vdW>
-4048.40801437064

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.1491024216375

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.5155371374276

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0293151346760396

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.2190060688808

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
27.915485046442

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.3005282589802

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.69925912768755

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.54888869153132

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.0693833987199

> <r_i_glide_lipo>
-4.62791239972349

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.34538382241157

> <r_i_glide_erotb>
0.66759560228034

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
590

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   336.393

> <r_qp_dipole>
    11.973

> <r_qp_SASA>
   639.267

> <r_qp_FOSA>
   237.560

> <r_qp_FISA>
   124.236

> <r_qp_PISA>
   277.471

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1103.826

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     6.500

> <r_qp_dip^2/V>
   0.1298649

> <r_qp_ACxDN^.5/SA>
   0.0143796

> <r_qp_glob>
   0.8080096

> <r_qp_QPpolrz>
    39.387

> <r_qp_QPlogPC16>
    11.734

> <r_qp_QPlogPoct>
    21.183

> <r_qp_QPlogPw>
    12.881

> <r_qp_QPlogPo/w>
     2.809

> <r_qp_QPlogS>
    -5.236

> <r_qp_CIQPlogS>
    -4.330

> <r_qp_QPlogHERG>
    -5.962

> <r_qp_QPPCaco>
   657.314

> <r_qp_QPlogBB>
    -0.826

> <r_qp_QPPMDCK>
   314.329

> <r_qp_QPlogKp>
    -2.640

> <r_qp_IP(eV)>
     8.406

> <r_qp_EA(eV)>
     0.915

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.253

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    93.825

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    93.616

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00447363962949935

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,44834977
                    3D
 Structure written by MMmdl.
 45 48  0  0  1  0            999 V2000
   -3.3442    1.7394    0.2512 C   0  0  0  0  0  0
   -2.2028    0.9365    0.1481 C   0  0  0  0  0  0
   -2.2678   -0.4845    0.0868 C   0  0  0  0  0  0
   -3.5324   -1.0978    0.1432 C   0  0  0  0  0  0
   -4.6713   -0.3018    0.2494 C   0  0  0  0  0  0
   -4.5755    1.0859    0.3006 C   0  0  0  0  0  0
   -0.9133   -0.9696   -0.0243 C   0  0  0  0  0  0
   -0.0670    0.1484    0.0041 C   0  0  0  0  0  0
   -0.8695    1.2690    0.0829 N   0  0  0  0  0  0
    1.3753    0.2159   -0.1340 C   0  0  0  0  0  0
    1.9346    1.3670    0.2921 N   0  0  0  0  0  0
    2.0232   -0.7267   -0.5912 O   0  0  0  0  0  0
    3.3619    1.6928    0.2524 C   0  0  0  0  0  0
    3.9520    1.8830   -1.1710 C   0  0  0  0  0  0
    5.4420    2.2782   -1.1764 C   0  0  0  0  0  0
    5.7333    3.4763   -0.2585 C   0  0  0  0  0  0
    5.2414    3.2137    1.1737 C   0  0  0  0  0  0
    3.7466    2.8400    1.2181 C   0  0  0  0  0  0
   -3.2849    2.8170    0.2927 H   0  0  0  0  0  0
   -3.6268   -2.1729    0.1028 H   0  0  0  0  0  0
   -5.6444   -0.7689    0.2912 H   0  0  0  0  0  0
   -5.4795    1.6715    0.3813 H   0  0  0  0  0  0
   -0.4817    2.2012    0.0865 H   0  0  0  0  0  0
    1.3235    2.1107    0.5950 H   0  0  0  0  0  0
    3.8810    0.8205    0.6585 H   0  0  0  0  0  0
    3.8253    0.9755   -1.7627 H   0  0  0  0  0  0
    3.3942    2.6707   -1.6799 H   0  0  0  0  0  0
    6.0417    1.4246   -0.8567 H   0  0  0  0  0  0
    5.7600    2.5055   -2.1945 H   0  0  0  0  0  0
    6.8035    3.6868   -0.2510 H   0  0  0  0  0  0
    5.2484    4.3697   -0.6552 H   0  0  0  0  0  0
    5.8287    2.4070    1.6152 H   0  0  0  0  0  0
    5.4219    4.0925    1.7942 H   0  0  0  0  0  0
    3.1737    3.7302    0.9529 H   0  0  0  0  0  0
    3.4713    2.5801    2.2414 H   0  0  0  0  0  0
   -1.7903   -2.8074   -2.1620 O   0  0  0  0  0  0
   -1.0537   -3.1964   -1.2555 C   0  0  0  0  0  0
   -0.5461   -2.3853   -0.1177 C   0  0  0  0  0  0
    0.2850   -2.9252    0.8112 C   0  0  0  0  0  0
    0.6664   -4.2802    0.7192 N   0  0  0  0  0  0
    0.1970   -5.1214   -0.3534 N   0  0  0  0  0  0
   -0.5815   -4.5858   -1.2254 C   0  0  0  0  0  0
    1.2801   -4.7732    1.3521 H   0  0  0  0  0  0
    0.7043   -2.3914    1.6520 H   0  0  0  0  0  0
   -0.9099   -5.2556   -2.0147 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  2  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 39 44  1  0  0  0
 40 41  1  0  0  0
 40 43  1  0  0  0
 41 42  2  0  0  0
 42 45  1  0  0  0
M  END
> <s_m_entry_id>
7097

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34088.8887477701

> <r_psp_Prime_Solv_GB>
-5188.12287566654

> <r_psp_Prime_Coulomb>
-26455.1323525165

> <r_psp_Prime_vdW>
-4052.47983587136

> <r_psp_Prime_Covalent>
4425.05574884295

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2171.82926980442

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.127628766641

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
469.804926898779

> <r_psp_Prime_Bond_SGB>
49980.9810169147

> <r_psp_Prime_Angle_Covalent>
2226.45162907141

> <r_psp_Prime_Angle_SGB>
-21645.7286184396

> <r_psp_Prime_Torsion_Covalent>
1728.79919287277

> <r_psp_Prime_NB14_LJ>
4250.2940572134

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25573.9710735133

> <r_psp_Prime_NB14_SGB>
-15630.8949635474

> <r_psp_Prime_NBShort_LJ>
-7887.96371365315

> <r_psp_Prime_NBShort_Lipo>
-2171.82926980442

> <r_psp_Prime_NBShort_Elec>
-53048.1821657553

> <r_psp_Prime_NBShort_SGB>
18024.4052550234

> <r_psp_Prime_NBLong_LJ>
-414.810179431607

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.07873972547

> <r_psp_Prime_NBLong_SGB>
-1163.7122962936

> <r_psp_Prime_Self_SGB>
-34753.1732693241

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
21

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKGMzPU8pW2NIXVtuSF1uW2NIXTMpYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0281

> <r_epik_Ionization_Penalty_Charging>
  0.0281

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.0280519035076199

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
55.61467

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,44834977-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
73

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.8228164218779

> <r_i_glide_ligand_efficiency>
-0.352912656875116

> <r_i_glide_ligand_efficiency_sa>
-1.03192286763546

> <r_i_glide_ligand_efficiency_ln>
-2.09127189045758

> <r_i_glide_gscore>
-8.8228164218779

> <r_i_glide_evdw>
-46.8204498291016

> <r_i_glide_ecoul>
-1.85937583446503

> <r_i_glide_energy>
-48.6798256635666

> <r_i_glide_einternal>
3.10132527351379

> <r_i_glide_emodel>
-70.1583976806627

> <i_i_glide_confnum>
71

> <i_i_glide_posenum>
237

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
44834977

> <s_rge_R1_s_m_title>
44834977

> <s_rge_R1_s_m_entry_id>
16026

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.76

> <s_rge_R1_s_m_smiles>
[*]c1c(=O)cn[nH]c1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
24

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
76

> <r_rge_R1_r_sd_MW>
96.0874

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
45.75

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.1816

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
O=c1cc[nH]nc1

> <i_rge_R1_i_sd_canvasUID>
24

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
O=c1cc[nH]nc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
0487c121affaa2c63faf47cfac428711d40a5c25afef3f12c4c459df

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-44.8944039794733

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.18870213586706

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.73673774709005

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0300236834601719

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.1776585975058

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
31.7234567389523

> <r_psp_MMGBSA_dG_Bind_vdW>
-52.958214048595

> <r_psp_Lig_Strain_Energy>
3.79010103109835

> <r_psp_Lig_Strain_Coulomb>
3.03706950925562

> <r_psp_Lig_Strain_Covalent>
1.7369386152008

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.000723146550877907

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.22272707145643

> <r_psp_Lig_Strain_vdW>
0.238096831547431

> <r_psp_Ligand_Energy>
51.2566969431844

> <r_psp_Ligand_Coulomb>
8.97216356234206

> <r_psp_Ligand_Covalent>
32.9124852744537

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.12697886943854

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-13.2945520429026

> <r_psp_Ligand_vdW>
23.7935790187298

> <r_psp_Complex_Energy>
-34088.8887477701

> <r_psp_Complex_Coulomb>
-26455.1323525165

> <r_psp_Complex_Covalent>
4425.05574884295

> <r_psp_Complex_Hbond>
-550.127628766641

> <r_psp_Complex_Lipo>
-2171.82926980442

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.12287566654

> <r_psp_Complex_vdW>
-4052.47983587136

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.6845050105185

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-8.22577164516042

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0300236834599446

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.1783817440514

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
32.9461838104098

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-53.1963108801469

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.79577615917893

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.6936642387684

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.6413191198572

> <r_i_glide_lipo>
-4.75686230560684

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.11362085192657

> <r_i_glide_erotb>
0.66759560228034

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
528

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   336.393

> <r_qp_dipole>
     8.651

> <r_qp_SASA>
   629.042

> <r_qp_FOSA>
   239.821

> <r_qp_FISA>
   151.063

> <r_qp_PISA>
   238.159

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1087.279

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     7.000

> <r_qp_dip^2/V>
   0.0688350

> <r_qp_ACxDN^.5/SA>
   0.0192743

> <r_qp_glob>
   0.8129169

> <r_qp_QPpolrz>
    38.349

> <r_qp_QPlogPC16>
    11.712

> <r_qp_QPlogPoct>
    21.791

> <r_qp_QPlogPw>
    14.728

> <r_qp_QPlogPo/w>
     2.168

> <r_qp_QPlogS>
    -4.869

> <r_qp_CIQPlogS>
    -4.106

> <r_qp_QPlogHERG>
    -5.695

> <r_qp_QPPCaco>
   365.909

> <r_qp_QPlogBB>
    -1.081

> <r_qp_QPPMDCK>
   166.881

> <r_qp_QPlogKp>
    -3.273

> <r_qp_IP(eV)>
     8.209

> <r_qp_EA(eV)>
     0.492

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.099

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    85.520

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   104.985

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0024301709383594

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,44840429
                    3D
 Structure written by MMmdl.
 52 55  0  0  1  0            999 V2000
   -3.3574    1.7472    0.2868 C   0  0  0  0  0  0
   -2.2735    0.8668    0.1993 C   0  0  0  0  0  0
   -0.9202    1.3103    0.1080 C   0  0  0  0  0  0
   -0.6865    2.7007    0.0985 C   0  0  0  0  0  0
   -1.7636    3.5802    0.1857 C   0  0  0  0  0  0
   -3.0690    3.1104    0.2792 C   0  0  0  0  0  0
   -0.0925    0.1213    0.0386 C   0  0  0  0  0  0
   -0.9506   -0.9834    0.0885 C   0  0  0  0  0  0
   -2.2415   -0.5066    0.1749 N   0  0  0  0  0  0
   -0.6211   -2.3972    0.0216 C   0  0  0  0  0  0
   -1.6444   -3.2387    0.2767 N   0  0  0  0  0  0
    0.5232   -2.7787   -0.2301 O   0  0  0  0  0  0
   -1.5751   -4.7015    0.2763 C   0  0  0  0  0  0
   -2.7391   -5.3592    1.0571 C   0  0  0  0  0  0
   -2.6993   -6.9001    1.0510 C   0  0  0  0  0  0
   -2.5581   -7.4733   -0.3681 C   0  0  0  0  0  0
   -1.3286   -6.8911   -1.0839 C   0  0  0  0  0  0
   -1.3436   -5.3497   -1.1151 C   0  0  0  0  0  0
   -4.3762    1.3953    0.3562 H   0  0  0  0  0  0
    0.3093    3.1054    0.0205 H   0  0  0  0  0  0
   -1.5823    4.6451    0.1794 H   0  0  0  0  0  0
   -3.8801    3.8209    0.3445 H   0  0  0  0  0  0
   -3.0367   -1.1274    0.2132 H   0  0  0  0  0  0
   -2.5650   -2.8447    0.3992 H   0  0  0  0  0  0
   -0.6866   -4.9601    0.8583 H   0  0  0  0  0  0
   -2.7485   -5.0041    2.0887 H   0  0  0  0  0  0
   -3.6838   -5.0495    0.6072 H   0  0  0  0  0  0
   -1.8633   -7.2419    1.6637 H   0  0  0  0  0  0
   -3.6002   -7.2953    1.5219 H   0  0  0  0  0  0
   -2.4826   -8.5606   -0.3237 H   0  0  0  0  0  0
   -3.4577   -7.2527   -0.9449 H   0  0  0  0  0  0
   -0.4226   -7.2316   -0.5799 H   0  0  0  0  0  0
   -1.2728   -7.2813   -2.1009 H   0  0  0  0  0  0
   -2.1437   -5.0350   -1.7868 H   0  0  0  0  0  0
   -0.4083   -4.9961   -1.5511 H   0  0  0  0  0  0
    3.1261   -0.2870   -3.7693 C   0  0  0  0  0  0
    3.2866   -0.3126   -2.3582 O   0  0  0  0  0  0
    3.6010    0.9528   -1.7809 C   0  0  1  0  0  0
    2.3610    1.8411   -1.5664 C   0  0  0  0  0  0
    2.2087    1.2240   -0.1650 C   0  0  2  0  0  0
    3.6942    0.8331   -0.2509 C   0  0  0  0  0  0
    1.2824    0.1034   -0.0596 N   0  0  0  0  0  0
    4.4617    1.3716   -2.3060 H   0  0  0  0  0  0
    1.9903    1.9256    0.6398 H   0  0  0  0  0  0
    2.8788   -1.2876   -4.1236 H   0  0  0  0  0  0
    4.0444    0.0259   -4.2680 H   0  0  0  0  0  0
    2.3192    0.3808   -4.0728 H   0  0  0  0  0  0
    2.5958    2.9066   -1.5430 H   0  0  0  0  0  0
    1.5242    1.7010   -2.2516 H   0  0  0  0  0  0
    3.9671   -0.1451    0.1480 H   0  0  0  0  0  0
    4.3598    1.5729    0.1976 H   0  0  0  0  0  0
    1.7207   -0.7615   -0.3447 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 45  1  0  0  0
 36 46  1  0  0  0
 36 47  1  0  0  0
 37 38  1  0  0  0
 38 41  1  0  0  0
 38 39  1  0  0  0
 38 43  1  0  0  0
 39 40  1  0  0  0
 39 48  1  0  0  0
 39 49  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 44  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 42 52  1  0  0  0
M  END
> <s_m_entry_id>
7689

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34100.3035658619

> <r_psp_Prime_Solv_GB>
-5190.04339614522

> <r_psp_Prime_Coulomb>
-26490.9890553744

> <r_psp_Prime_vdW>
-4040.3256896619

> <r_psp_Prime_Covalent>
4446.09254277421

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.59388469481

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.19154877219

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.601614994874

> <r_psp_Prime_Bond_SGB>
49976.4848679451

> <r_psp_Prime_Angle_Covalent>
2230.45672049853

> <r_psp_Prime_Angle_SGB>
-21660.5768033581

> <r_psp_Prime_Torsion_Covalent>
1748.03420728081

> <r_psp_Prime_NB14_LJ>
4242.46626827356

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25513.8698683234

> <r_psp_Prime_NB14_SGB>
-15607.5605607051

> <r_psp_Prime_NBShort_LJ>
-7867.83174560995

> <r_psp_Prime_NBShort_Lipo>
-2178.59388469481

> <r_psp_Prime_NBShort_Elec>
-53020.1006517845

> <r_psp_Prime_NBShort_SGB>
18011.4654974148

> <r_psp_Prime_NBLong_LJ>
-414.960212325508

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1015.24172808665

> <r_psp_Prime_NBLong_SGB>
-1165.19185462415

> <r_psp_Prime_Self_SGB>
-34744.6645428177

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
613

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11PW0NASF0xW0NIMl1bQ0BIXShbQ0gyXTEpW05IXWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
52.476255

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,44840429-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
80

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-4.90163942877392

> <r_i_glide_ligand_efficiency>
-0.196065577150957

> <r_i_glide_ligand_efficiency_sa>
-0.573299224827214

> <r_i_glide_ligand_efficiency_ln>
-1.16183543489978

> <r_i_glide_gscore>
-4.90163942877392

> <r_i_glide_evdw>
-26.1908473968506

> <r_i_glide_ecoul>
0.395207703113556

> <r_i_glide_energy>
-25.795639693737

> <r_i_glide_einternal>
14.0184659957886

> <r_i_glide_emodel>
-34.1674733318289

> <i_i_glide_confnum>
75

> <i_i_glide_posenum>
276

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
44840429

> <s_rge_R1_s_m_title>
44840429

> <s_rge_R1_s_m_entry_id>
16031

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.77

> <s_rge_R1_s_m_smiles>
[*]NC1CC(C1)OC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
25

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
77

> <r_rge_R1_r_sd_MW>
101.1469

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
35.25

> <i_rge_R1_i_sd_ChiralCenterCount>
2

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.7777

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
COC(C1)CC1N

> <i_rge_R1_i_sd_canvasUID>
25

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
COC(C1)CC1N

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
efe72fe117e66080eee2bef15244245d15f6cb3d909102a3c2265d64

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-15.0915503897122

> <r_psp_MMGBSA_dG_Bind_Coulomb>
1.66592931031846

> <r_psp_MMGBSA_dG_Bind_Covalent>
12.1167654083029

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0939436890095067

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.2854218762172

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
23.9134056948042

> <r_psp_MMGBSA_dG_Bind_vdW>
-28.4082852378137

> <r_psp_Lig_Strain_Energy>
21.2447165278514

> <r_psp_Lig_Strain_Coulomb>
0.873181643406596

> <r_psp_Lig_Strain_Covalent>
12.1169662764166

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
1.09191699479858

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.00248616319260009

> <r_psp_Lig_Strain_vdW>
7.1651377764222

> <r_psp_Ligand_Energy>
10.0390252615966

> <r_psp_Ligand_Coulomb>
-33.7391707417544

> <r_psp_Ligand_Covalent>
43.5692515444962

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-3.78383048111449

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-7.40502147743564

> <r_psp_Ligand_vdW>
11.3977964174049

> <r_psp_Complex_Energy>
-34100.3035658619

> <r_psp_Complex_Coulomb>
-26490.9890553744

> <r_psp_Complex_Covalent>
4446.09254277421

> <r_psp_Complex_Hbond>
-550.19154877219

> <r_psp_Complex_Lipo>
-2178.59388469481

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.04339614522

> <r_psp_Complex_vdW>
-4040.3256896619

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-36.3362669175112

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
0.792747666870127

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0939436890092793

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.3773388710106

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
23.9158918579978

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-35.5734230142402

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-0.603662015588488

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-0.905493023382733

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-3.57714969963205

> <r_i_glide_lipo>
-4.55454190400371

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
0.0904574650907402

> <r_i_glide_erotb>
0.812706224514551

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2474

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   341.452

> <r_qp_dipole>
     3.354

> <r_qp_SASA>
   662.238

> <r_qp_FOSA>
   446.977

> <r_qp_FISA>
    49.802

> <r_qp_PISA>
   165.459

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1169.688

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0096157

> <r_qp_ACxDN^.5/SA>
   0.0089691

> <r_qp_glob>
   0.8107082

> <r_qp_QPpolrz>
    39.027

> <r_qp_QPlogPC16>
    11.057

> <r_qp_QPlogPoct>
    17.543

> <r_qp_QPlogPw>
     8.740

> <r_qp_QPlogPo/w>
     4.001

> <r_qp_QPlogS>
    -4.627

> <r_qp_CIQPlogS>
    -3.594

> <r_qp_QPlogHERG>
    -6.110

> <r_qp_QPPCaco>
   832.773

> <r_qp_QPlogBB>
     0.155

> <r_qp_QPPMDCK>
   449.085

> <r_qp_QPlogKp>
    -3.437

> <r_qp_IP(eV)>
     7.323

> <r_qp_EA(eV)>
     0.139

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.697

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    67.017

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00294407587823617

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,44841037
                    3D
 Structure written by MMmdl.
 52 55  0  0  1  0            999 V2000
   -3.4408   -1.6126    0.0273 C   0  0  0  0  0  0
   -2.3093   -0.7909   -0.0227 C   0  0  0  0  0  0
   -0.9847   -1.3106   -0.0720 C   0  0  0  0  0  0
   -0.8164   -2.7070   -0.0693 C   0  0  0  0  0  0
   -1.9404   -3.5292   -0.0163 C   0  0  0  0  0  0
   -3.2228   -2.9902    0.0311 C   0  0  0  0  0  0
   -0.0778   -0.1900   -0.1295 C   0  0  0  0  0  0
   -0.8681    0.9676   -0.0525 C   0  0  0  0  0  0
   -2.1887    0.5780   -0.0422 N   0  0  0  0  0  0
   -0.5057    2.3680   -0.1103 C   0  0  0  0  0  0
    0.7572    2.6368    0.2719 N   0  0  0  0  0  0
   -1.3124    3.2248   -0.4780 O   0  0  0  0  0  0
    1.3810    3.9594    0.3282 C   0  0  0  0  0  0
    1.4785    4.7235   -1.0201 C   0  0  0  0  0  0
    2.1959    6.0823   -0.9031 C   0  0  0  0  0  0
    1.6102    6.9531    0.2204 C   0  0  0  0  0  0
    1.6329    6.2152    1.5692 C   0  0  0  0  0  0
    0.9145    4.8529    1.5061 C   0  0  0  0  0  0
   -4.4416   -1.2076    0.0627 H   0  0  0  0  0  0
    0.1703   -3.1441   -0.1079 H   0  0  0  0  0  0
   -1.8151   -4.6020   -0.0135 H   0  0  0  0  0  0
   -4.0714   -3.6574    0.0709 H   0  0  0  0  0  0
   -2.9399    1.2529   -0.0296 H   0  0  0  0  0  0
    1.2124    1.9244    0.8252 H   0  0  0  0  0  0
    2.4205    3.7186    0.5580 H   0  0  0  0  0  0
    1.9848    4.1085   -1.7655 H   0  0  0  0  0  0
    0.4752    4.9174   -1.4008 H   0  0  0  0  0  0
    3.2574    5.9151   -0.7150 H   0  0  0  0  0  0
    2.1376    6.6144   -1.8535 H   0  0  0  0  0  0
    2.1700    7.8859    0.2978 H   0  0  0  0  0  0
    0.5849    7.2316   -0.0281 H   0  0  0  0  0  0
    2.6679    6.0627    1.8793 H   0  0  0  0  0  0
    1.1759    6.8380    2.3392 H   0  0  0  0  0  0
   -0.1543    5.0449    1.4018 H   0  0  0  0  0  0
    1.0484    4.3306    2.4542 H   0  0  0  0  0  0
    2.2236    1.6801    3.5348 C   0  0  0  0  0  0
    1.7668    0.7237    2.5915 O   0  0  0  0  0  0
    2.8051    0.1887    1.7820 C   0  0  0  0  0  0
    2.2040   -0.8140    0.7814 C   0  0  2  0  0  0
    3.1583   -1.3113   -0.2926 C   0  0  0  0  0  0
    2.0605   -0.9459   -1.2762 C   0  0  0  0  0  0
    1.2970   -0.2667   -0.2289 N   0  0  0  0  0  0
    1.7364   -1.6236    1.3456 H   0  0  0  0  0  0
    1.3764    2.0641    4.1029 H   0  0  0  0  0  0
    2.7064    2.5263    3.0434 H   0  0  0  0  0  0
    2.9278    1.2370    4.2407 H   0  0  0  0  0  0
    3.3148    0.9941    1.2485 H   0  0  0  0  0  0
    3.5449   -0.3150    2.4066 H   0  0  0  0  0  0
    4.0709   -0.7242   -0.4110 H   0  0  0  0  0  0
    3.3820   -2.3773   -0.2417 H   0  0  0  0  0  0
    2.3692   -0.2671   -2.0720 H   0  0  0  0  0  0
    1.5289   -1.7972   -1.7043 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 46  1  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 38 47  1  0  0  0
 38 48  1  0  0  0
 39 42  1  0  0  0
 39 40  1  0  0  0
 39 43  1  0  0  0
 40 41  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
 41 42  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
M  END
> <s_m_entry_id>
7768

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34117.4485129592

> <r_psp_Prime_Solv_GB>
-5190.94131857741

> <r_psp_Prime_Coulomb>
-26462.1210950023

> <r_psp_Prime_vdW>
-4057.27407950549

> <r_psp_Prime_Covalent>
4417.26859128179

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.01696394669

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.111113221519

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.977462485125

> <r_psp_Prime_Bond_SGB>
49970.8227200111

> <r_psp_Prime_Angle_Covalent>
2224.83715347508

> <r_psp_Prime_Angle_SGB>
-21649.55486607

> <r_psp_Prime_Torsion_Covalent>
1724.45397532159

> <r_psp_Prime_NB14_LJ>
4239.23120533846

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25568.9539436408

> <r_psp_Prime_NB14_SGB>
-15626.5559917434

> <r_psp_Prime_NBShort_LJ>
-7881.89210409939

> <r_psp_Prime_NBShort_Lipo>
-2178.01696394669

> <r_psp_Prime_NBShort_Elec>
-53048.700861314

> <r_psp_Prime_NBShort_SGB>
18023.6524545417

> <r_psp_Prime_NBLong_LJ>
-414.613180744567

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.62582267087

> <r_psp_Prime_NBLong_SGB>
-1166.62295905484

> <r_psp_Prime_Self_SGB>
-34742.682676262

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
692

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11PW0NIMl1bQ0BASF0xW0NIMl1bQ0gyXU4xYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0039

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0039

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
27.07488

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,44841037-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
87

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.15232664228248

> <r_i_glide_ligand_efficiency>
-0.326093065691299

> <r_i_glide_ligand_efficiency_sa>
-0.953501907366504

> <r_i_glide_ligand_efficiency_ln>
-1.93234571973617

> <r_i_glide_gscore>
-8.15232664228248

> <r_i_glide_evdw>
-37.5299949645996

> <r_i_glide_ecoul>
-1.04258966445923

> <r_i_glide_energy>
-38.5725846290588

> <r_i_glide_einternal>
3.16894197463989

> <r_i_glide_emodel>
-55.3887704581223

> <i_i_glide_confnum>
107

> <i_i_glide_posenum>
11

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
44841037

> <s_rge_R1_s_m_title>
44841037

> <s_rge_R1_s_m_entry_id>
16035

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.80

> <s_rge_R1_s_m_smiles>
[*]N1CCC1COC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
27

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
80

> <r_rge_R1_r_sd_MW>
101.1469

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
21.26

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.437

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
COCC1CCN1

> <i_rge_R1_i_sd_canvasUID>
28

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
COCC1CCN1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
b1bd8f59c3b36771dab09dfa0fb59d94e19ecba68b0c59f01a6f16cf

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-37.2243463091072

> <r_psp_MMGBSA_dG_Bind_Coulomb>
4.25652025752424

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.36408694641614

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0135081383382385

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.1387351563831

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
21.4605131461567

> <r_psp_MMGBSA_dG_Bind_vdW>
-44.153223364377

> <r_psp_Lig_Strain_Energy>
16.8186006187974

> <r_psp_Lig_Strain_Coulomb>
9.05695674390371

> <r_psp_Lig_Strain_Covalent>
5.36428781452896

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
1.32515800215454

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-3.53447896587944

> <r_psp_Lig_Strain_vdW>
4.60667702408971

> <r_psp_Ligand_Energy>
15.0268740837384

> <r_psp_Ligand_Coulomb>
-7.46180131679869

> <r_psp_Ligand_Covalent>
21.4979785139645

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-3.35359645282329

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-5.8500513609771

> <r_psp_Ligand_vdW>
10.1943447003729

> <r_psp_Complex_Energy>
-34117.4485129592

> <r_psp_Complex_Coulomb>
-26462.1210950023

> <r_psp_Complex_Covalent>
4417.26859128179

> <r_psp_Complex_Hbond>
-550.111113221519

> <r_psp_Complex_Lipo>
-2178.01696394669

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.94131857741

> <r_psp_Complex_vdW>
-4057.27407950549

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-54.0429469278533

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.80043648642095

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0135081383380111

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.4638931585328

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
24.9949921120378

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.7599003884716

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.48897385236429

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.23346077854643

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.82328559890006

> <r_i_glide_lipo>
-4.78245665751691

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.14968801138126

> <r_i_glide_erotb>
0.812706224514551

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1663

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   341.452

> <r_qp_dipole>
     4.807

> <r_qp_SASA>
   603.726

> <r_qp_FOSA>
   390.614

> <r_qp_FISA>
    52.601

> <r_qp_PISA>
   160.511

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1118.818

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0206507

> <r_qp_ACxDN^.5/SA>
   0.0098384

> <r_qp_glob>
   0.8633058

> <r_qp_QPpolrz>
    37.586

> <r_qp_QPlogPC16>
    10.611

> <r_qp_QPlogPoct>
    17.410

> <r_qp_QPlogPw>
     8.806

> <r_qp_QPlogPo/w>
     4.209

> <r_qp_QPlogS>
    -4.988

> <r_qp_CIQPlogS>
    -4.707

> <r_qp_QPlogHERG>
    -4.509

> <r_qp_QPPCaco>
  3141.119

> <r_qp_QPlogBB>
    -0.148

> <r_qp_QPPMDCK>
  1704.666

> <r_qp_QPlogKp>
    -1.539

> <r_qp_IP(eV)>
     8.287

> <r_qp_EA(eV)>
     0.356

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.630

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    57.739

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.101421577118655

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,44841037
                    3D
 Structure written by MMmdl.
 52 55  0  0  1  0            999 V2000
   -3.3767   -1.5686   -0.2922 C   0  0  0  0  0  0
   -2.2207   -0.7825   -0.2333 C   0  0  0  0  0  0
   -0.9357   -1.3271    0.0494 C   0  0  0  0  0  0
   -0.8329   -2.7121    0.2718 C   0  0  0  0  0  0
   -1.9823   -3.4983    0.2163 C   0  0  0  0  0  0
   -3.2250   -2.9353   -0.0595 C   0  0  0  0  0  0
    0.0129   -0.2409    0.0235 C   0  0  0  0  0  0
   -0.7199    0.9261   -0.2437 C   0  0  0  0  0  0
   -2.0369    0.5664   -0.4232 N   0  0  0  0  0  0
   -0.2818    2.2904   -0.4583 C   0  0  0  0  0  0
    0.9293    2.5802    0.0531 N   0  0  0  0  0  0
   -0.9930    3.1116   -1.0420 O   0  0  0  0  0  0
    1.6186    3.8672   -0.0359 C   0  0  0  0  0  0
    2.7181    4.0338    1.0408 C   0  0  0  0  0  0
    3.4786    5.3714    0.9468 C   0  0  0  0  0  0
    4.0154    5.6376   -0.4690 C   0  0  0  0  0  0
    2.8892    5.5716   -1.5132 C   0  0  0  0  0  0
    2.1186    4.2381   -1.4570 C   0  0  0  0  0  0
   -4.3465   -1.1456   -0.5096 H   0  0  0  0  0  0
    0.1231   -3.1682    0.4824 H   0  0  0  0  0  0
   -1.9076   -4.5622    0.3880 H   0  0  0  0  0  0
   -4.0944   -3.5753   -0.0970 H   0  0  0  0  0  0
   -2.7445    1.2472   -0.6597 H   0  0  0  0  0  0
    1.4697    1.8173    0.4357 H   0  0  0  0  0  0
    0.8763    4.6287    0.2179 H   0  0  0  0  0  0
    2.2874    3.9339    2.0384 H   0  0  0  0  0  0
    3.4458    3.2279    0.9289 H   0  0  0  0  0  0
    2.8138    6.1857    1.2397 H   0  0  0  0  0  0
    4.3013    5.3805    1.6631 H   0  0  0  0  0  0
    4.5000    6.6141   -0.5060 H   0  0  0  0  0  0
    4.7858    4.9043   -0.7134 H   0  0  0  0  0  0
    2.1941    6.3966   -1.3482 H   0  0  0  0  0  0
    3.3008    5.7183   -2.5127 H   0  0  0  0  0  0
    2.7873    3.4506   -1.8067 H   0  0  0  0  0  0
    1.2840    4.2780   -2.1583 H   0  0  0  0  0  0
    2.3596    0.8892   -3.8435 C   0  0  0  0  0  0
    1.8978    0.1475   -2.7257 O   0  0  0  0  0  0
    2.9271   -0.2052   -1.8112 C   0  0  0  0  0  0
    2.3146   -1.0410   -0.6739 C   0  0  1  0  0  0
    3.2364   -1.3434    0.4972 C   0  0  0  0  0  0
    2.0744   -0.8983    1.3700 C   0  0  0  0  0  0
    1.3761   -0.3490    0.2082 N   0  0  0  0  0  0
    1.8713   -1.9389   -1.1093 H   0  0  0  0  0  0
    1.5154    1.1398   -4.4856 H   0  0  0  0  0  0
    3.0713    0.3120   -4.4356 H   0  0  0  0  0  0
    2.8347    1.8221   -3.5383 H   0  0  0  0  0  0
    3.6991   -0.7873   -2.3178 H   0  0  0  0  0  0
    3.3968    0.6966   -1.4122 H   0  0  0  0  0  0
    3.5080   -2.3942    0.6044 H   0  0  0  0  0  0
    4.1168   -0.7026    0.5722 H   0  0  0  0  0  0
    1.5258   -1.7100    1.8504 H   0  0  0  0  0  0
    2.3246   -0.1356    2.1083 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 46  1  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 38 47  1  0  0  0
 38 48  1  0  0  0
 39 42  1  0  0  0
 39 40  1  0  0  0
 39 43  1  0  0  0
 40 41  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
 41 42  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
M  END
> <s_m_entry_id>
7783

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34107.778554201

> <r_psp_Prime_Solv_GB>
-5193.53975739647

> <r_psp_Prime_Coulomb>
-26451.9331664107

> <r_psp_Prime_vdW>
-4060.23639705264

> <r_psp_Prime_Covalent>
4422.31750771146

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.03626931473

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.097937750333

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.588730694967

> <r_psp_Prime_Bond_SGB>
49966.2038236325

> <r_psp_Prime_Angle_Covalent>
2224.97163582707

> <r_psp_Prime_Angle_SGB>
-21649.3304278071

> <r_psp_Prime_Torsion_Covalent>
1728.75714118942

> <r_psp_Prime_NB14_LJ>
4239.63934238179

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25569.090980626

> <r_psp_Prime_NB14_SGB>
-15622.7939775815

> <r_psp_Prime_NBShort_LJ>
-7884.75549489955

> <r_psp_Prime_NBShort_Lipo>
-2178.03626931473

> <r_psp_Prime_NBShort_Elec>
-53040.9437862737

> <r_psp_Prime_NBShort_SGB>
18016.4069551681

> <r_psp_Prime_NBLong_LJ>
-415.120244534879

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.91963923708

> <r_psp_Prime_NBLong_SGB>
-1165.5168446705

> <r_psp_Prime_Self_SGB>
-34738.5092861381

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
707

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11PW0NIMl1bQ0BIXTFbQ0gyXVtDSDJdTjFjKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0039

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0039

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
27.338221

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,44841037-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
88

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.29084088957401

> <r_i_glide_ligand_efficiency>
-0.33163363558296

> <r_i_glide_ligand_efficiency_sa>
-0.969702631992147

> <r_i_glide_ligand_efficiency_ln>
-1.9651777472813

> <r_i_glide_gscore>
-8.29084088957401

> <r_i_glide_evdw>
-41.9121170043945

> <r_i_glide_ecoul>
0.869574725627899

> <r_i_glide_energy>
-41.0425422787666

> <r_i_glide_einternal>
4.41293525695801

> <r_i_glide_emodel>
-59.356406182555

> <i_i_glide_confnum>
209

> <i_i_glide_posenum>
167

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
44841037

> <s_rge_R1_s_m_title>
44841037

> <s_rge_R1_s_m_entry_id>
16035

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.80

> <s_rge_R1_s_m_smiles>
[*]N1CCC1COC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
27

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
80

> <r_rge_R1_r_sd_MW>
101.1469

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
21.26

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.437

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
COCC1CCN1

> <i_rge_R1_i_sd_canvasUID>
28

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
COCC1CCN1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
02028ee0414f711ba10cd23c2444da81bd9fea3faf1143e55c137d96

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-39.8519844439725

> <r_psp_MMGBSA_dG_Bind_Coulomb>
5.12248544714021

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.86492069395263

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.000332667152179056

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.6388981505438

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
22.521602742424

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.7217625096919

> <r_psp_Lig_Strain_Energy>
9.36357146997713

> <r_psp_Lig_Strain_Coulomb>
-2.07825789401491

> <r_psp_Lig_Strain_Covalent>
5.8651215620654

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.242353819605267

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.928162718222879

> <r_psp_Lig_Strain_vdW>
4.89089890330905

> <r_psp_Ligand_Energy>
27.3244709768186

> <r_psp_Ligand_Coulomb>
1.86016208520488

> <r_psp_Ligand_Covalent>
26.0460611960939

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.87273882671049

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.50957977630684

> <r_psp_Ligand_vdW>
10.8005662985371

> <r_psp_Complex_Energy>
-34107.778554201

> <r_psp_Complex_Coulomb>
-26451.9331664107

> <r_psp_Complex_Covalent>
4422.31750771146

> <r_psp_Complex_Hbond>
-550.097937750333

> <r_psp_Complex_Lipo>
-2178.03626931473

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5193.53975739647

> <r_psp_Complex_vdW>
-4060.23639705264

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.2155559138992

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
7.20074334111632

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.000332667151951682

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.3965443309339

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
21.5934400242031

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-52.6126614130058

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.5940793777589

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.39111906663835

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.44611458082378

> <r_i_glide_lipo>
-5.14558317213162

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.9927943005814

> <r_i_glide_erotb>
0.812706224514551

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1411

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   341.452

> <r_qp_dipole>
     4.708

> <r_qp_SASA>
   608.792

> <r_qp_FOSA>
   391.161

> <r_qp_FISA>
    56.817

> <r_qp_PISA>
   160.814

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1129.371

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0196244

> <r_qp_ACxDN^.5/SA>
   0.0097565

> <r_qp_glob>
   0.8614969

> <r_qp_QPpolrz>
    38.011

> <r_qp_QPlogPC16>
    10.736

> <r_qp_QPlogPoct>
    17.564

> <r_qp_QPlogPw>
     8.848

> <r_qp_QPlogPo/w>
     4.246

> <r_qp_QPlogS>
    -5.076

> <r_qp_CIQPlogS>
    -4.707

> <r_qp_QPlogHERG>
    -4.540

> <r_qp_QPPCaco>
  2864.885

> <r_qp_QPlogBB>
    -0.188

> <r_qp_QPPMDCK>
  1543.223

> <r_qp_QPlogKp>
    -1.616

> <r_qp_IP(eV)>
     8.301

> <r_qp_EA(eV)>
     0.369

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.657

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    60.134

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0694521149310325

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,44845864
                    3D
 Structure written by MMmdl.
 50 53  0  0  1  0            999 V2000
   -3.3960    1.6870    0.0136 C   0  0  0  0  0  0
   -2.3172    0.7963   -0.0076 C   0  0  0  0  0  0
   -0.9629    1.2310   -0.0453 C   0  0  0  0  0  0
   -0.7071    2.6137   -0.0600 C   0  0  0  0  0  0
   -1.7780    3.5053   -0.0384 C   0  0  0  0  0  0
   -3.0924    3.0482   -0.0033 C   0  0  0  0  0  0
   -0.1242    0.0584   -0.0610 C   0  0  0  0  0  0
   -0.9838   -1.0491   -0.0304 C   0  0  0  0  0  0
   -2.2807   -0.5764    0.0031 N   0  0  0  0  0  0
   -0.6481   -2.4625   -0.0123 C   0  0  0  0  0  0
   -1.7015   -3.3057   -0.0151 N   0  0  0  0  0  0
    0.5217   -2.8469    0.0182 O   0  0  0  0  0  0
   -1.6278   -4.7684   -0.0150 C   0  0  0  0  0  0
   -2.9296   -5.4394    0.4868 C   0  0  0  0  0  0
   -2.8793   -6.9801    0.4689 C   0  0  0  0  0  0
   -2.4353   -7.5321   -0.8955 C   0  0  0  0  0  0
   -1.0844   -6.9363   -1.3230 C   0  0  0  0  0  0
   -1.1018   -5.3950   -1.3342 C   0  0  0  0  0  0
   -4.4206    1.3462    0.0417 H   0  0  0  0  0  0
    0.3057    2.9875   -0.0887 H   0  0  0  0  0  0
   -1.5861    4.5683   -0.0500 H   0  0  0  0  0  0
   -3.8982    3.7673    0.0116 H   0  0  0  0  0  0
   -3.0744   -1.1992    0.0353 H   0  0  0  0  0  0
   -2.6252   -2.9139   -0.1210 H   0  0  0  0  0  0
   -0.8851   -5.0342    0.7422 H   0  0  0  0  0  0
   -3.1641   -5.0992    1.4966 H   0  0  0  0  0  0
   -3.7566   -5.1260   -0.1525 H   0  0  0  0  0  0
   -2.1903   -7.3275    1.2404 H   0  0  0  0  0  0
   -3.8570   -7.3854    0.7326 H   0  0  0  0  0  0
   -2.3652   -8.6197   -0.8524 H   0  0  0  0  0  0
   -3.1919   -7.3041   -1.6480 H   0  0  0  0  0  0
   -0.3058   -7.2822   -0.6412 H   0  0  0  0  0  0
   -0.8095   -7.3107   -2.3097 H   0  0  0  0  0  0
   -1.7430   -5.0724   -2.1561 H   0  0  0  0  0  0
   -0.0979   -5.0313   -1.5566 H   0  0  0  0  0  0
    1.3965    0.0887   -0.0906 C   0  0  0  0  0  0
    2.0095   -0.0175    1.3181 C   0  0  2  0  0  0
    1.8179    1.1628    2.2854 C   0  0  0  0  0  0
    3.2526    0.8876    2.7559 C   0  0  1  0  0  0
    3.5324    0.1445    1.4422 C   0  0  0  0  0  0
    4.0760    1.9756    3.1173 O   0  0  0  0  0  0
    1.7886   -0.7185   -0.7091 H   0  0  0  0  0  0
    1.7493    1.0001   -0.5750 H   0  0  0  0  0  0
    1.6744   -0.9584    1.7622 H   0  0  0  0  0  0
    1.7422    2.1435    1.8118 H   0  0  0  0  0  0
    1.0501    1.0368    3.0496 H   0  0  0  0  0  0
    3.2857    0.2251    3.6237 H   0  0  0  0  0  0
    4.1050   -0.7777    1.5473 H   0  0  0  0  0  0
    3.9897    0.8071    0.7045 H   0  0  0  0  0  0
    4.0835    2.6046    2.3923 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 37 40  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 38 39  1  0  0  0
 38 45  1  0  0  0
 38 46  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 47  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 41 50  1  0  0  0
M  END
> <s_m_entry_id>
7567

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34129.8763711018

> <r_psp_Prime_Solv_GB>
-5191.03168777673

> <r_psp_Prime_Coulomb>
-26481.7808466547

> <r_psp_Prime_vdW>
-4054.87044237005

> <r_psp_Prime_Covalent>
4421.12946250918

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.97232554566

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.097997276252

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.711330623094

> <r_psp_Prime_Bond_SGB>
49973.2557649081

> <r_psp_Prime_Angle_Covalent>
2225.10937326517

> <r_psp_Prime_Angle_SGB>
-21655.3864578289

> <r_psp_Prime_Torsion_Covalent>
1729.30875862091

> <r_psp_Prime_NB14_LJ>
4241.04450526394

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25548.6778791794

> <r_psp_Prime_NB14_SGB>
-15616.0563116011

> <r_psp_Prime_NBShort_LJ>
-7881.12296533611

> <r_psp_Prime_NBShort_Lipo>
-2176.97232554566

> <r_psp_Prime_NBShort_Elec>
-53048.3296838727

> <r_psp_Prime_NBShort_SGB>
18015.0001653005

> <r_psp_Prime_NBLong_LJ>
-414.791982297883

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.87095803862

> <r_psp_Prime_NBLong_SGB>
-1164.4845896616

> <r_psp_Prime_Self_SGB>
-34743.3602588937

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
491

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NAQEhdM1tDSDJdW0NAQEhdKFtDSDJdMylbT0hdKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
30.098135

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,44845864-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1385

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-7.70741697331341

> <r_i_glide_ligand_efficiency>
-0.321142373888059

> <r_i_glide_ligand_efficiency_sa>
-0.926334900513794

> <r_i_glide_ligand_efficiency_ln>
-1.84473855203334

> <r_i_glide_gscore>
-7.70741697331341

> <r_i_glide_evdw>
-38.8498954772949

> <r_i_glide_ecoul>
-0.901879012584686

> <r_i_glide_energy>
-39.7517744898796

> <r_i_glide_einternal>
1.74732005596161

> <r_i_glide_emodel>
-55.835990076661

> <i_i_glide_confnum>
166

> <i_i_glide_posenum>
69

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
44845864

> <s_rge_R1_s_m_title>
44845864

> <s_rge_R1_s_m_entry_id>
17122

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.590

> <s_rge_R1_s_m_smiles>
[*]C[C@@H]1C[C@@H](C1)O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
467

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
590

> <r_rge_R1_r_sd_MW>
86.1323

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.8397

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
C[C@@H]1C[C@@H](C1)O

> <i_rge_R1_i_sd_canvasUID>
532

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
C[C@@H]1C[C@@H](C1)O

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
9f1c236dd2215255f48678803a919311788f2f325b7363bc55374ab5

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-38.9400956032332

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-2.35127398640907

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.18746472919702

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.000392193070752

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.0219552578596

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
24.31005151305

> <r_psp_MMGBSA_dG_Bind_vdW>
-43.0639904080581

> <r_psp_Lig_Strain_Energy>
10.796707348091

> <r_psp_Lig_Strain_Coulomb>
0.763115161985084

> <r_psp_Lig_Strain_Covalent>
6.18766559730988

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.412036058467821

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.130492013652969

> <r_psp_Lig_Strain_vdW>
3.30339851667527

> <r_psp_Ligand_Energy>
4.3147652352265

> <r_psp_Ligand_Coulomb>
-20.5137587253228

> <r_psp_Ligand_Covalent>
24.535471958569

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.42573795032403

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-8.78995892719297

> <r_psp_Ligand_vdW>
11.5087488794972

> <r_psp_Complex_Energy>
-34129.8763711018

> <r_psp_Complex_Coulomb>
-26481.7808466547

> <r_psp_Complex_Covalent>
4421.12946250918

> <r_psp_Complex_Hbond>
-550.097997276252

> <r_psp_Complex_Lipo>
-2176.97232554566

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5191.03168777673

> <r_psp_Complex_vdW>
-4054.87044237005

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.7368029512727

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.11438914843529

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.000392193070524627

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.4339913163226

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
24.1795594993991

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.367388924738

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.62250398346805

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.43375597520208

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.32015172240859

> <r_i_glide_lipo>
-4.56359567404982

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.94606372098474

> <r_i_glide_erotb>
0.880019047473601

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2128

> <s_rge_R1_s_st_AtomNumChirality_1>
2_ANR_1_3_5_10

> <s_rge_R1_s_st_AtomNumChirality_2>
4_ANS_3_5_6_13

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   326.438

> <r_qp_dipole>
     7.443

> <r_qp_SASA>
   643.419

> <r_qp_FOSA>
   378.007

> <r_qp_FISA>
    98.903

> <r_qp_PISA>
   166.509

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1124.976

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0492426

> <r_qp_ACxDN^.5/SA>
   0.0113062

> <r_qp_glob>
   0.8130174

> <r_qp_QPpolrz>
    37.247

> <r_qp_QPlogPC16>
    11.206

> <r_qp_QPlogPoct>
    19.160

> <r_qp_QPlogPw>
    10.501

> <r_qp_QPlogPo/w>
     3.701

> <r_qp_QPlogS>
    -5.322

> <r_qp_CIQPlogS>
    -4.237

> <r_qp_QPlogHERG>
    -5.352

> <r_qp_QPPCaco>
  1142.885

> <r_qp_QPlogBB>
    -0.735

> <r_qp_QPPMDCK>
   571.536

> <r_qp_QPlogKp>
    -2.276

> <r_qp_IP(eV)>
     8.447

> <r_qp_EA(eV)>
     0.485

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.484

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    71.634

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00823925802746604

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,44845864
                    3D
 Structure written by MMmdl.
 50 53  0  0  1  0            999 V2000
   -3.3877    1.6945   -0.0168 C   0  0  0  0  0  0
   -2.3112    0.8004   -0.0262 C   0  0  0  0  0  0
   -0.9553    1.2315   -0.0432 C   0  0  0  0  0  0
   -0.6956    2.6135   -0.0493 C   0  0  0  0  0  0
   -1.7642    3.5082   -0.0386 C   0  0  0  0  0  0
   -3.0800    3.0549   -0.0234 C   0  0  0  0  0  0
   -0.1197    0.0568   -0.0513 C   0  0  0  0  0  0
   -0.9823   -1.0485   -0.0332 C   0  0  0  0  0  0
   -2.2782   -0.5728   -0.0202 N   0  0  0  0  0  0
   -0.6489   -2.4625   -0.0140 C   0  0  0  0  0  0
   -1.7030   -3.3048   -0.0154 N   0  0  0  0  0  0
    0.5204   -2.8486    0.0167 O   0  0  0  0  0  0
   -1.6287   -4.7676   -0.0162 C   0  0  0  0  0  0
   -2.9276   -5.4395    0.4919 C   0  0  0  0  0  0
   -2.8792   -6.9801    0.4675 C   0  0  0  0  0  0
   -2.4454   -7.5268   -0.9023 C   0  0  0  0  0  0
   -1.0950   -6.9331   -1.3338 C   0  0  0  0  0  0
   -1.1083   -5.3918   -1.3388 C   0  0  0  0  0  0
   -4.4135    1.3566   -0.0042 H   0  0  0  0  0  0
    0.3184    2.9848   -0.0626 H   0  0  0  0  0  0
   -1.5686    4.5706   -0.0425 H   0  0  0  0  0  0
   -3.8840    3.7763   -0.0158 H   0  0  0  0  0  0
   -3.0740   -1.1937   -0.0034 H   0  0  0  0  0  0
   -2.6268   -2.9134   -0.1217 H   0  0  0  0  0  0
   -0.8829   -5.0353    0.7369 H   0  0  0  0  0  0
   -3.1543   -5.1035    1.5050 H   0  0  0  0  0  0
   -3.7588   -5.1228   -0.1403 H   0  0  0  0  0  0
   -2.1849   -7.3315    1.2325 H   0  0  0  0  0  0
   -3.8553   -7.3857    0.7365 H   0  0  0  0  0  0
   -2.3783   -8.6148   -0.8651 H   0  0  0  0  0  0
   -3.2054   -7.2926   -1.6496 H   0  0  0  0  0  0
   -0.3142   -7.2837   -0.6572 H   0  0  0  0  0  0
   -0.8256   -7.3037   -2.3237 H   0  0  0  0  0  0
   -1.7502   -5.0647   -2.1583 H   0  0  0  0  0  0
   -0.1037   -5.0303   -1.5622 H   0  0  0  0  0  0
    1.4012    0.0832   -0.0604 C   0  0  0  0  0  0
    1.9935   -0.0426    1.3556 C   0  0  2  0  0  0
    1.7897    1.1222    2.3322 C   0  0  0  0  0  0
    3.2389    0.8999    2.8036 C   0  0  2  0  0  0
    3.5100    0.1160    1.5053 C   0  0  0  0  0  0
    3.4014    0.1862    4.0140 O   0  0  0  0  0  0
    1.7992   -0.7179   -0.6833 H   0  0  0  0  0  0
    1.7625    0.9995   -0.5291 H   0  0  0  0  0  0
    1.6533   -0.9874    1.7863 H   0  0  0  0  0  0
    1.6873    2.1002    1.8586 H   0  0  0  0  0  0
    1.0219    0.9599    3.0899 H   0  0  0  0  0  0
    3.8146    1.8235    2.8781 H   0  0  0  0  0  0
    4.0609   -0.8173    1.6299 H   0  0  0  0  0  0
    3.9753    0.7611    0.7575 H   0  0  0  0  0  0
    2.8874   -0.6228    3.9600 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 37 40  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 38 39  1  0  0  0
 38 45  1  0  0  0
 38 46  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 47  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 41 50  1  0  0  0
M  END
> <s_m_entry_id>
7573

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34131.1566133781

> <r_psp_Prime_Solv_GB>
-5189.47916994784

> <r_psp_Prime_Coulomb>
-26483.1526081542

> <r_psp_Prime_vdW>
-4059.23922057685

> <r_psp_Prime_Covalent>
4424.75780363917

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.69327926773

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.097605083181

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.134450405769

> <r_psp_Prime_Bond_SGB>
49980.2596433501

> <r_psp_Prime_Angle_Covalent>
2228.43283809469

> <r_psp_Prime_Angle_SGB>
-21657.7423512512

> <r_psp_Prime_Torsion_Covalent>
1729.19051513872

> <r_psp_Prime_NB14_LJ>
4239.48410976569

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25546.8868540789

> <r_psp_Prime_NB14_SGB>
-15618.8450075565

> <r_psp_Prime_NBShort_LJ>
-7883.86508508893

> <r_psp_Prime_NBShort_Lipo>
-2177.69327926773

> <r_psp_Prime_NBShort_Elec>
-53048.7048282975

> <r_psp_Prime_NBShort_SGB>
18018.6868096148

> <r_psp_Prime_NBLong_LJ>
-414.858245253605

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.6653660645

> <r_psp_Prime_NBLong_SGB>
-1163.32007953623

> <r_psp_Prime_Self_SGB>
-34748.5181845689

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
497

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NAQEhdM1tDSDJdW0NASF0oW0NIMl0zKVtPSF0pYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
32.919474

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,44845864-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1384

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.16773428396463

> <r_i_glide_ligand_efficiency>
-0.340322261831859

> <r_i_glide_ligand_efficiency_sa>
-0.981659270746167

> <r_i_glide_ligand_efficiency_ln>
-1.95491360705719

> <r_i_glide_gscore>
-8.16773428396463

> <r_i_glide_evdw>
-37.4498672485352

> <r_i_glide_ecoul>
-0.940910041332245

> <r_i_glide_energy>
-38.3907772898674

> <r_i_glide_einternal>
7.06384229660034

> <r_i_glide_emodel>
-52.4192721758673

> <i_i_glide_confnum>
135

> <i_i_glide_posenum>
127

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
44845864

> <s_rge_R1_s_m_title>
44845864

> <s_rge_R1_s_m_entry_id>
17122

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.590

> <s_rge_R1_s_m_smiles>
[*]C[C@@H]1C[C@@H](C1)O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
467

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
590

> <r_rge_R1_r_sd_MW>
86.1323

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.8397

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
C[C@@H]1C[C@@H](C1)O

> <i_rge_R1_i_sd_canvasUID>
532

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
C[C@@H]1C[C@@H](C1)O

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
990fbdaafb0729bb5872d5b696bb686c95a7144d45776b9c4557a513

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-38.9947189045342

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.40728593296444

> <r_psp_MMGBSA_dG_Bind_Covalent>
11.4409242258116

> <r_psp_MMGBSA_dG_Bind_Hbond>
-2.27373675443232e-013

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.2865276743687

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
27.282523390506

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.0243529134304

> <r_psp_Lig_Strain_Energy>
13.4394555053005

> <r_psp_Lig_Strain_Coulomb>
-1.21130772036062

> <r_psp_Lig_Strain_Covalent>
11.4411250939247

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.131451198955358

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.020425125917626

> <r_psp_Lig_Strain_vdW>
3.32066420477411

> <r_psp_Ligand_Energy>
3.08914626019353

> <r_psp_Ligand_Coulomb>
-18.8295082781913

> <r_psp_Ligand_Covalent>
22.9103535919517

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.88211925587738

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.2099129757606

> <r_psp_Ligand_vdW>
11.1003331780712

> <r_psp_Complex_Energy>
-34131.1566133781

> <r_psp_Complex_Coulomb>
-26483.1526081542

> <r_psp_Complex_Covalent>
4424.75780363917

> <r_psp_Complex_Hbond>
-550.097605083181

> <r_psp_Complex_Lipo>
-2177.69327926773

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.47916994784

> <r_psp_Complex_vdW>
-4059.23922057685

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-52.4341744097837

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.19597821264324

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.1550764754084

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
27.2620982645903

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.3450171182089

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.62477995435559

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.43716993153339

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.3332255849099

> <r_i_glide_lipo>
-4.88227716468272

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.15184629812891

> <r_i_glide_erotb>
0.880019047473601

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1643

> <s_rge_R1_s_st_AtomNumChirality_1>
2_ANR_1_3_5_10

> <s_rge_R1_s_st_AtomNumChirality_2>
4_ANS_3_5_6_13

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   326.438

> <r_qp_dipole>
     7.583

> <r_qp_SASA>
   642.541

> <r_qp_FOSA>
   379.936

> <r_qp_FISA>
    95.821

> <r_qp_PISA>
   166.784

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1123.539

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0511748

> <r_qp_ACxDN^.5/SA>
   0.0113216

> <r_qp_glob>
   0.8134354

> <r_qp_QPpolrz>
    37.192

> <r_qp_QPlogPC16>
    11.173

> <r_qp_QPlogPoct>
    19.154

> <r_qp_QPlogPw>
    10.480

> <r_qp_QPlogPo/w>
     3.714

> <r_qp_QPlogS>
    -5.307

> <r_qp_CIQPlogS>
    -4.237

> <r_qp_QPlogHERG>
    -5.346

> <r_qp_QPPCaco>
  1222.443

> <r_qp_QPlogBB>
    -0.703

> <r_qp_QPPMDCK>
   614.658

> <r_qp_QPlogKp>
    -2.218

> <r_qp_IP(eV)>
     8.448

> <r_qp_EA(eV)>
     0.489

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.480

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    71.370

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00974439746482808

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,45774025
                    3D
 Structure written by MMmdl.
 53 56  0  0  1  0            999 V2000
   -3.6308   -1.3257    0.2271 C   0  0  0  0  0  0
   -2.4390   -0.5960    0.1551 C   0  0  0  0  0  0
   -1.1596   -1.2229    0.1208 C   0  0  0  0  0  0
   -1.0994   -2.6271    0.1498 C   0  0  0  0  0  0
   -2.2854   -3.3555    0.2214 C   0  0  0  0  0  0
   -3.5213   -2.7159    0.2606 C   0  0  0  0  0  0
   -0.1812   -0.1679    0.0537 C   0  0  0  0  0  0
   -0.8675    1.0486    0.0355 C   0  0  0  0  0  0
   -2.2132    0.7621    0.1012 N   0  0  0  0  0  0
   -0.3746    2.4072   -0.0183 C   0  0  0  0  0  0
    0.9657    2.5180   -0.0820 N   0  0  0  0  0  0
   -1.1422    3.3718   -0.0095 O   0  0  0  0  0  0
    1.7276    3.7670   -0.1109 C   0  0  0  0  0  0
    1.7070    4.5743    1.2146 C   0  0  0  0  0  0
    2.5683    5.8523    1.1741 C   0  0  0  0  0  0
    3.9982    5.5785    0.6807 C   0  0  0  0  0  0
    3.9891    4.8810   -0.6889 C   0  0  0  0  0  0
    3.1573    3.5842   -0.6741 C   0  0  0  0  0  0
   -4.5969   -0.8432    0.2539 H   0  0  0  0  0  0
   -0.1526   -3.1442    0.1141 H   0  0  0  0  0  0
   -2.2458   -4.4349    0.2453 H   0  0  0  0  0  0
   -4.4199   -3.3131    0.3155 H   0  0  0  0  0  0
   -2.9103    1.4930    0.1068 H   0  0  0  0  0  0
    1.5078    1.6691   -0.0120 H   0  0  0  0  0  0
    1.2318    4.4082   -0.8445 H   0  0  0  0  0  0
    0.6847    4.8444    1.4822 H   0  0  0  0  0  0
    2.0859    3.9404    2.0179 H   0  0  0  0  0  0
    2.0948    6.5845    0.5180 H   0  0  0  0  0  0
    2.5988    6.3096    2.1639 H   0  0  0  0  0  0
    4.5555    6.5140    0.6180 H   0  0  0  0  0  0
    4.5247    4.9570    1.4067 H   0  0  0  0  0  0
    3.5829    5.5619   -1.4386 H   0  0  0  0  0  0
    5.0109    4.6626   -1.0014 H   0  0  0  0  0  0
    3.6858    2.8590   -0.0539 H   0  0  0  0  0  0
    3.1156    3.1705   -1.6830 H   0  0  0  0  0  0
    1.1802   -0.3178    0.0023 O   0  0  0  0  0  0
    1.7423   -0.9661    1.1378 C   0  0  0  0  0  0
    3.2247   -0.5756    1.2658 C   0  0  0  0  0  0
    4.1060   -1.0437    0.0819 C   0  0  0  0  0  0
    4.0421   -0.1814   -1.1939 C   0  0  0  0  0  0
    5.3299    0.5200   -0.7683 N   0  3  0  0  0  0
    5.5898   -0.6460    0.1826 C   0  0  0  0  0  0
    1.2219   -0.6846    2.0568 H   0  0  0  0  0  0
    1.6489   -2.0477    1.0374 H   0  0  0  0  0  0
    3.3049    0.5043    1.4019 H   0  0  0  0  0  0
    3.6134   -1.0182    2.1838 H   0  0  0  0  0  0
    3.9405   -2.1104   -0.0787 H   0  0  0  0  0  0
    4.2318   -0.6869   -2.1427 H   0  0  0  0  0  0
    3.2472    0.5618   -1.2636 H   0  0  0  0  0  0
    5.9389   -0.2506    1.1377 H   0  0  0  0  0  0
    6.3141   -1.3108   -0.2921 H   0  0  0  0  0  0
    6.0136    0.6096   -1.5069 H   0  0  0  0  0  0
    5.1532    1.3852   -0.2775 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 43  1  0  0  0
 37 44  1  0  0  0
 38 39  1  0  0  0
 38 45  1  0  0  0
 38 46  1  0  0  0
 39 42  1  0  0  0
 39 40  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 41 52  1  0  0  0
 41 53  1  0  0  0
 42 50  1  0  0  0
 42 51  1  0  0  0
M  CHG  1  41   1
M  END
> <s_m_entry_id>
7761

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34109.3861418922

> <r_psp_Prime_Solv_GB>
-5254.87648904297

> <r_psp_Prime_Coulomb>
-26401.2327482065

> <r_psp_Prime_vdW>
-4057.95607047353

> <r_psp_Prime_Covalent>
4429.84027670497

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.67902195276

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.22955493384

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.841998872533

> <r_psp_Prime_Bond_SGB>
49963.8607890521

> <r_psp_Prime_Angle_Covalent>
2225.47302630815

> <r_psp_Prime_Angle_SGB>
-21649.2418301513

> <r_psp_Prime_Torsion_Covalent>
1737.52525152429

> <r_psp_Prime_NB14_LJ>
4241.04173744572

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25575.4673751228

> <r_psp_Prime_NB14_SGB>
-15621.2703071826

> <r_psp_Prime_NBShort_LJ>
-7884.04331333842

> <r_psp_Prime_NBShort_Lipo>
-2178.67902195276

> <r_psp_Prime_NBShort_Elec>
-53033.8311941133

> <r_psp_Prime_NBShort_SGB>
17993.9411444872

> <r_psp_Prime_NBLong_LJ>
-414.954494580832

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1057.13107078403

> <r_psp_Prime_NBLong_SGB>
-1205.6897385978

> <r_psp_Prime_Self_SGB>
-34736.4765466505

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
685

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIMl0xW05IXVtDSDJdW0NIXTFbQ0gyXVtDSDJdT2MoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0001

> <r_epik_Ionization_Penalty_Charging>
  0.0001

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.000114527676176785

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
49.047035

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,45774025-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
89

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-8.05006411452717

> <r_i_glide_ligand_efficiency>
-0.322002564581087

> <r_i_glide_ligand_efficiency_sa>
-0.941541209574897

> <r_i_glide_ligand_efficiency_ln>
-1.9081064360975

> <r_i_glide_gscore>
-8.05006411452717

> <r_i_glide_evdw>
-39.2194366455078

> <r_i_glide_ecoul>
-3.45913338661194

> <r_i_glide_energy>
-42.6785700321198

> <r_i_glide_einternal>
3.74887275695801

> <r_i_glide_emodel>
-57.4584574876826

> <i_i_glide_confnum>
32

> <i_i_glide_posenum>
256

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
45774025

> <s_rge_R1_s_m_title>
45774025

> <s_rge_R1_s_m_entry_id>
16036

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.81

> <s_rge_R1_s_m_smiles>
[*]OCCC1CNC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
28

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
81

> <r_rge_R1_r_sd_MW>
101.1469

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
32.26

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.6556

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCCC1CNC1

> <i_rge_R1_i_sd_canvasUID>
29

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCCC1CNC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
7e5a183d7db3369dbeac12a23c7f5b4810d32ad2274b20c2aef2e6bb

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-38.990877757511

> <r_psp_MMGBSA_dG_Bind_Coulomb>
56.2959628342323

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.92402257990398

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.131949850658657

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.075569729288

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-30.3963776760556

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.6069659155437

> <r_psp_Lig_Strain_Energy>
18.9251758253242

> <r_psp_Lig_Strain_Coulomb>
12.0713673939425

> <r_psp_Lig_Strain_Covalent>
3.92422344801703

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
3.14511369743141

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-3.82632333577722

> <r_psp_Lig_Strain_vdW>
3.61079462171046

> <r_psp_Ligand_Energy>
24.8557765990958

> <r_psp_Ligand_Coulomb>
1.38710290224801

> <r_psp_Ligand_Covalent>
35.5097283036569

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-5.07881988599375

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-17.9283310043212

> <r_psp_Ligand_vdW>
10.9660962835058

> <r_psp_Complex_Energy>
-34109.3861418922

> <r_psp_Complex_Coulomb>
-26401.2327482065

> <r_psp_Complex_Covalent>
4429.84027670497

> <r_psp_Complex_Hbond>
-550.22955493384

> <r_psp_Complex_Lipo>
-2178.67902195276

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5254.87648904297

> <r_psp_Complex_vdW>
-4057.95607047353

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-57.9160535827832

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
44.2245954402497

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.13194985065843

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.2206834267145

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-26.5700543402763

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.2177605372585

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.55963511030044

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.33945266545066

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.24200649084739

> <r_i_glide_lipo>
-4.53157488539865

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.00880930219193

> <r_i_glide_erotb>
0.970161913330597

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1791

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   341.452

> <r_qp_dipole>
     3.924

> <r_qp_SASA>
   616.196

> <r_qp_FOSA>
   359.317

> <r_qp_FISA>
    83.201

> <r_qp_PISA>
   173.678

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1127.212

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0136620

> <r_qp_ACxDN^.5/SA>
   0.0091353

> <r_qp_glob>
   0.8500597

> <r_qp_QPpolrz>
    36.763

> <r_qp_QPlogPC16>
    11.198

> <r_qp_QPlogPoct>
    18.030

> <r_qp_QPlogPw>
     9.221

> <r_qp_QPlogPo/w>
     4.199

> <r_qp_QPlogS>
    -4.924

> <r_qp_CIQPlogS>
    -4.919

> <r_qp_QPlogHERG>
    -4.786

> <r_qp_QPPCaco>
  1610.288

> <r_qp_QPlogBB>
    -0.566

> <r_qp_QPPMDCK>
   827.920

> <r_qp_QPlogKp>
    -1.865

> <r_qp_IP(eV)>
     8.450

> <r_qp_EA(eV)>
     0.578

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.608

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    72.186

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0555030867068761

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,45774173
                    3D
 Structure written by MMmdl.
 52 55  0  0  1  0            999 V2000
   -3.6062    1.6642   -0.0614 C   0  0  0  0  0  0
   -2.4787    0.8359   -0.0778 C   0  0  0  0  0  0
   -1.1509    1.3438   -0.0174 C   0  0  0  0  0  0
   -0.9748    2.7362    0.0689 C   0  0  0  0  0  0
   -2.0943    3.5660    0.0858 C   0  0  0  0  0  0
   -3.3805    3.0380    0.0212 C   0  0  0  0  0  0
   -0.2454    0.2218   -0.0646 C   0  0  0  0  0  0
   -1.0441   -0.9309   -0.1238 C   0  0  0  0  0  0
   -2.3646   -0.5305   -0.1510 N   0  0  0  0  0  0
   -0.6398   -2.3211   -0.2307 C   0  0  0  0  0  0
   -1.6142   -3.2219    0.0133 N   0  0  0  0  0  0
    0.5090   -2.6374   -0.5419 O   0  0  0  0  0  0
   -1.4676   -4.6784   -0.0397 C   0  0  0  0  0  0
   -0.5513   -5.2905    1.0542 C   0  0  0  0  0  0
   -0.4608   -6.8283    0.9951 C   0  0  0  0  0  0
   -1.8455   -7.4938    0.9577 C   0  0  0  0  0  0
   -2.6921   -6.9515   -0.2048 C   0  0  0  0  0  0
   -2.8228   -5.4162   -0.1653 C   0  0  0  0  0  0
   -4.6096    1.2674   -0.1095 H   0  0  0  0  0  0
    0.0144    3.1664    0.1212 H   0  0  0  0  0  0
   -1.9625    4.6363    0.1498 H   0  0  0  0  0  0
   -4.2256    3.7107    0.0363 H   0  0  0  0  0  0
   -3.1215   -1.1955   -0.2163 H   0  0  0  0  0  0
   -2.4949   -2.8850    0.3732 H   0  0  0  0  0  0
   -0.9632   -4.8934   -0.9853 H   0  0  0  0  0  0
    0.4552   -4.8760    0.9882 H   0  0  0  0  0  0
   -0.9416   -5.0140    2.0349 H   0  0  0  0  0  0
    0.1039   -7.1218    0.1089 H   0  0  0  0  0  0
    0.1058   -7.1986    1.8502 H   0  0  0  0  0  0
   -1.7361   -8.5750    0.8651 H   0  0  0  0  0  0
   -2.3624   -7.3186    1.9024 H   0  0  0  0  0  0
   -2.2393   -7.2508   -1.1513 H   0  0  0  0  0  0
   -3.6826   -7.4077   -0.1865 H   0  0  0  0  0  0
   -3.4454   -5.1580    0.6927 H   0  0  0  0  0  0
   -3.3557   -5.0782   -1.0554 H   0  0  0  0  0  0
    1.2739    0.3423   -0.0336 C   0  0  0  0  0  0
    1.8959    0.7734   -1.3915 C   0  0  1  0  0  0
    1.6266    2.0553   -1.6420 F   0  0  0  0  0  0
    3.3922    0.4106   -1.5216 C   0  0  0  0  0  0
    2.9694   -0.8814   -2.2322 C   0  0  1  0  0  0
    1.6464   -0.1873   -2.5769 C   0  0  0  0  0  0
    3.8360   -1.3620   -3.4016 N   0  3  0  0  0  0
    1.5713    1.0604    0.7318 H   0  0  0  0  0  0
    1.7208   -0.5940    0.2990 H   0  0  0  0  0  0
    3.9672    1.1083   -2.1351 H   0  0  0  0  0  0
    3.9210    0.2963   -0.5741 H   0  0  0  0  0  0
    2.8933   -1.7682   -1.5996 H   0  0  0  0  0  0
    0.7422   -0.7912   -2.5064 H   0  0  0  0  0  0
    1.6252    0.3079   -3.5503 H   0  0  0  0  0  0
    3.9619   -0.6160   -4.0707 H   0  0  0  0  0  0
    3.3916   -2.1424   -3.8643 H   0  0  0  0  0  0
    4.7423   -1.6557   -3.0659 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 39 40  1  0  0  0
 39 45  1  0  0  0
 39 46  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 47  1  0  0  0
 41 48  1  0  0  0
 41 49  1  0  0  0
 42 50  1  0  0  0
 42 51  1  0  0  0
 42 52  1  0  0  0
M  CHG  1  42   1
M  END
> <s_m_entry_id>
7427

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34114.728411599

> <r_psp_Prime_Solv_GB>
-5278.62661237087

> <r_psp_Prime_Coulomb>
-26407.4066794645

> <r_psp_Prime_vdW>
-4040.64216447784

> <r_psp_Prime_Covalent>
4438.75881899241

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2180.17564943258

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.383590774627

> <r_psp_Prime_Packing>
-55.8446425105834

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.396647864901

> <r_psp_Prime_Bond_SGB>
49969.3410934697

> <r_psp_Prime_Angle_Covalent>
2233.09354158161

> <r_psp_Prime_Angle_SGB>
-21659.1236173877

> <r_psp_Prime_Torsion_Covalent>
1738.2686295459

> <r_psp_Prime_NB14_LJ>
4240.79698783957

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25563.851148247

> <r_psp_Prime_NB14_SGB>
-15618.6448721414

> <r_psp_Prime_NBShort_LJ>
-7866.59355892224

> <r_psp_Prime_NBShort_Lipo>
-2180.17564943258

> <r_psp_Prime_NBShort_Elec>
-53054.7797739736

> <r_psp_Prime_NBShort_SGB>
18006.2468390419

> <r_psp_Prime_NBLong_LJ>
-414.845593395163

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1083.52194626201

> <r_psp_Prime_NBLong_SGB>
-1239.42432965788

> <r_psp_Prime_Self_SGB>
-34737.0217256956

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
351

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NAQF0zKEYpW0NIMl1bQ0BASF0oW0NIMl0zKVtOSDJdKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0020

> <r_epik_Ionization_Penalty_Charging>
  0.0020

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.00196547425466186

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
44.862191

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,45774173-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
92

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-9.03908313382961

> <r_i_glide_ligand_efficiency>
-0.361563325353185

> <r_i_glide_ligand_efficiency_sa>
-1.05721757568559

> <r_i_glide_ligand_efficiency_ln>
-2.14253358218051

> <r_i_glide_gscore>
-9.03908313382961

> <r_i_glide_evdw>
-34.8073425292969

> <r_i_glide_ecoul>
-3.66357064247131

> <r_i_glide_energy>
-38.4709131717682

> <r_i_glide_einternal>
0.872059345245361

> <r_i_glide_emodel>
-56.4072394422872

> <i_i_glide_confnum>
218

> <i_i_glide_posenum>
34

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
45774173

> <s_rge_R1_s_m_title>
45774173

> <s_rge_R1_s_m_entry_id>
16038

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.82

> <s_rge_R1_s_m_smiles>
[*]CC1(F)C[C@@H](C1)N

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
29

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
82

> <r_rge_R1_r_sd_MW>
103.138

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.02

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.0412

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC1(F)C[C@@H](C1)N

> <i_rge_R1_i_sd_canvasUID>
30

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC1(F)C[C@@H](C1)N

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
13cee70abfcfa16f13aae247aa78dba749225eade025359c242d621e

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-35.4197653047886

> <r_psp_MMGBSA_dG_Bind_Coulomb>
59.7706361343335

> <r_psp_MMGBSA_dG_Bind_Covalent>
14.7860206025525

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.285985691445603

> <r_psp_MMGBSA_dG_Bind_Lipo>
-27.7160936019159

> <r_psp_MMGBSA_dG_Bind_Packing>
-8.33745303907563e-008

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-52.0676287763617

> <r_psp_MMGBSA_dG_Bind_vdW>
-29.906713888498

> <r_psp_Lig_Strain_Energy>
19.4070516518495

> <r_psp_Lig_Strain_Coulomb>
0.395998730937521

> <r_psp_Lig_Strain_Covalent>
14.7862214706673

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.270105582712157

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.483496152608097

> <r_psp_Lig_Strain_vdW>
3.47122971492446

> <r_psp_Ligand_Energy>
15.9423944396192

> <r_psp_Ligand_Coulomb>
-8.2615016558786

> <r_psp_Ligand_Covalent>
33.5662725684456

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.93492349318128

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-20.007203231919

> <r_psp_Ligand_vdW>
12.5797502521525

> <r_psp_Complex_Energy>
-34114.728411599

> <r_psp_Complex_Coulomb>
-26407.4066794645

> <r_psp_Complex_Covalent>
4438.75881899241

> <r_psp_Complex_Hbond>
-550.383590774627

> <r_psp_Complex_Lipo>
-2180.17564943258

> <r_psp_Complex_Packing>
-55.8446425105834

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5278.62661237087

> <r_psp_Complex_vdW>
-4040.64216447784

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-54.8268169565854

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
59.3746374033581

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.00020086811400688

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.285985691445376

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-27.9861991846233

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-8.33745801287478e-008

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-52.5511249289675

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-33.377943603427

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.41679061219154

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.12518591828732

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.39554582194775

> <r_i_glide_lipo>
-5.22118683573056

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.32818760671717

> <r_i_glide_erotb>
0.800194031453658

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
276

> <s_rge_R1_s_st_AtomNumChirality_1>
5_ANS_4_6_7_13

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   343.443

> <r_qp_dipole>
     7.357

> <r_qp_SASA>
   635.343

> <r_qp_FOSA>
   357.515

> <r_qp_FISA>
    90.471

> <r_qp_PISA>
   165.894

> <r_qp_WPSA>
    21.463

> <r_qp_volume>
  1133.041

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0477719

> <r_qp_ACxDN^.5/SA>
   0.0110177

> <r_qp_glob>
   0.8272827

> <r_qp_QPpolrz>
    37.564

> <r_qp_QPlogPC16>
    11.312

> <r_qp_QPlogPoct>
    20.448

> <r_qp_QPlogPw>
    11.203

> <r_qp_QPlogPo/w>
     3.395

> <r_qp_QPlogS>
    -3.979

> <r_qp_CIQPlogS>
    -3.622

> <r_qp_QPlogHERG>
    -5.844

> <r_qp_QPPCaco>
   342.663

> <r_qp_QPlogBB>
    -0.168

> <r_qp_QPPMDCK>
   225.451

> <r_qp_QPlogKp>
    -4.185

> <r_qp_IP(eV)>
     8.428

> <r_qp_EA(eV)>
     0.469

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.497

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    92.192

> <r_qp_SAfluorine>
    21.463

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    73.216

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0023523379418783

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,45978243
                    3D
 Structure written by MMmdl.
 45 48  0  0  1  0            999 V2000
   -3.3173    1.7367    0.2783 C   0  0  0  0  0  0
   -2.2637    0.8212    0.1786 C   0  0  0  0  0  0
   -0.8981    1.2231    0.1623 C   0  0  0  0  0  0
   -0.6038    2.5948    0.2562 C   0  0  0  0  0  0
   -1.6503    3.5098    0.3575 C   0  0  0  0  0  0
   -2.9764    3.0863    0.3678 C   0  0  0  0  0  0
   -0.0993    0.0301    0.0478 C   0  0  0  0  0  0
   -0.9830   -1.0551    0.0148 C   0  0  0  0  0  0
   -2.2661   -0.5504    0.0766 N   0  0  0  0  0  0
   -0.6961   -2.4622   -0.1700 C   0  0  0  0  0  0
   -1.6519   -3.2977    0.2846 N   0  0  0  0  0  0
    0.3543   -2.8428   -0.6890 O   0  0  0  0  0  0
   -1.6115   -4.7598    0.2220 C   0  0  0  0  0  0
   -2.5768   -5.4346    1.2264 C   0  0  0  0  0  0
   -2.5603   -6.9746    1.1625 C   0  0  0  0  0  0
   -2.7557   -7.5002   -0.2688 C   0  0  0  0  0  0
   -1.7157   -6.9011   -1.2291 C   0  0  0  0  0  0
   -1.7153   -5.3599   -1.2057 C   0  0  0  0  0  0
   -4.3504    1.4219    0.2877 H   0  0  0  0  0  0
    0.4197    2.9398    0.2513 H   0  0  0  0  0  0
   -1.4287    4.5645    0.4300 H   0  0  0  0  0  0
   -3.7621    3.8231    0.4483 H   0  0  0  0  0  0
   -3.0765   -1.1513    0.0415 H   0  0  0  0  0  0
   -2.5047   -2.8949    0.6427 H   0  0  0  0  0  0
   -0.6176   -5.0465    0.5760 H   0  0  0  0  0  0
   -2.3464   -5.1140    2.2436 H   0  0  0  0  0  0
   -3.5946   -5.1034    1.0135 H   0  0  0  0  0  0
   -1.6104   -7.3410    1.5554 H   0  0  0  0  0  0
   -3.3341   -7.3806    1.8153 H   0  0  0  0  0  0
   -2.6860   -8.5886   -0.2779 H   0  0  0  0  0  0
   -3.7602   -7.2546   -0.6164 H   0  0  0  0  0  0
   -0.7234   -7.2651   -0.9584 H   0  0  0  0  0  0
   -1.9010   -7.2554   -2.2438 H   0  0  0  0  0  0
   -2.6435   -5.0161   -1.6648 H   0  0  0  0  0  0
   -0.9003   -4.9971   -1.8334 H   0  0  0  0  0  0
    1.8400    1.4898   -2.1279 C   0  0  0  0  0  0
    2.2082    0.6388   -0.9326 C   0  0  0  0  0  0
    1.3653    0.0045   -0.0055 C   0  0  0  0  0  0
    2.2634   -0.6240    0.8384 C   0  0  0  0  0  0
    2.1419   -1.3309    1.8884 O   0  5  0  0  0  0
    3.5390   -0.3875    0.4575 O   0  0  0  0  0  0
    3.4845    0.4217   -0.6788 N   0  0  0  0  0  0
    0.7637    1.5227   -2.2964 H   0  0  0  0  0  0
    2.2899    1.1112   -3.0462 H   0  0  0  0  0  0
    2.1745    2.5202   -2.0056 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 37  1  0  0  0
 37 42  2  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 41 42  1  0  0  0
M  CHG  1  40  -1
M  END
> <s_m_entry_id>
7352

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34094.9238458203

> <r_psp_Prime_Solv_GB>
-5006.95308692113

> <r_psp_Prime_Coulomb>
-26631.1097776883

> <r_psp_Prime_vdW>
-4062.78647565057

> <r_psp_Prime_Covalent>
4424.42555271725

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2172.1484590004

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.099065289586

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.16935453801

> <r_psp_Prime_Bond_SGB>
49987.4076574077

> <r_psp_Prime_Angle_Covalent>
2225.69640372661

> <r_psp_Prime_Angle_SGB>
-21667.5377329024

> <r_psp_Prime_Torsion_Covalent>
1731.55979445263

> <r_psp_Prime_NB14_LJ>
4237.56665480562

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25562.2368928748

> <r_psp_Prime_NB14_SGB>
-15630.7337477249

> <r_psp_Prime_NBShort_LJ>
-7885.20373996368

> <r_psp_Prime_NBShort_Lipo>
-2172.1484590004

> <r_psp_Prime_NBShort_Elec>
-53104.8006951331

> <r_psp_Prime_NBShort_SGB>
18100.1031472806

> <r_psp_Prime_NBLong_LJ>
-415.149390492498

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
911.454024570057

> <r_psp_Prime_NBLong_SGB>
-1041.68903272865

> <r_psp_Prime_Self_SGB>
-34754.5033782535

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
276

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKGMzW0NIM10pYyhbT0hdKW9uMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0015

> <r_epik_Ionization_Penalty_Charging>
  0.0015

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.00148778514394133

> <i_epik_Tot_Q>
-1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
36.650184

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,45978243-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
96

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.07361204382232

> <r_i_glide_ligand_efficiency>
-0.322944481752893

> <r_i_glide_ligand_efficiency_sa>
-0.94429539209023

> <r_i_glide_ligand_efficiency_ln>
-1.91368800101495

> <r_i_glide_gscore>
-8.07361204382232

> <r_i_glide_evdw>
-40.4649963378906

> <r_i_glide_ecoul>
-0.826301455497742

> <r_i_glide_energy>
-41.2912977933884

> <r_i_glide_einternal>
2.19520735740662

> <r_i_glide_emodel>
-58.4971661526652

> <i_i_glide_confnum>
5

> <i_i_glide_posenum>
194

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
45978243

> <s_rge_R1_s_m_title>
45978243

> <s_rge_R1_s_m_entry_id>
16041

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.83

> <s_rge_R1_s_m_smiles>
[*]c1c(C)noc1O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
30

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
83

> <r_rge_R1_r_sd_MW>
99.088

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
3

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
46.26

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.6588

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1cc(O)on1

> <i_rge_R1_i_sd_canvasUID>
31

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1cc(O)on1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
9f26e94744e3bce082714cd31462958cce9958fadae7457e8dd0758c

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
28.4398408087291

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-169.102205897943

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.59836365476713

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00146020640522693

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.3460720119242

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
261.044118287214

> <r_psp_MMGBSA_dG_Bind_vdW>
-48.7529030168962

> <r_psp_Lig_Strain_Energy>
6.25910660369141

> <r_psp_Lig_Strain_Coulomb>
-1.59905726111619

> <r_psp_Lig_Strain_Covalent>
5.59856452288001

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0101746794373416

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.367297585188609

> <r_psp_Lig_Strain_vdW>
1.90247643617636

> <r_psp_Ligand_Energy>
-28.1126458952089

> <r_psp_Ligand_Coulomb>
-3.09175784735714

> <r_psp_Ligand_Covalent>
28.4206632410705

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.27775465099271

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-61.4454248457508

> <r_psp_Ligand_vdW>
9.28162820782124

> <r_psp_Complex_Energy>
-34094.9238458203

> <r_psp_Complex_Coulomb>
-26631.1097776883

> <r_psp_Complex_Covalent>
4424.42555271725

> <r_psp_Complex_Hbond>
-550.099065289586

> <r_psp_Complex_Lipo>
-2172.1484590004

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5006.95308692113

> <r_psp_Complex_vdW>
-4062.78647565057

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
22.1807342050888

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-167.503148636868

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00146020640499955

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.3358973324821

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
260.676820702027

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.6553794530773

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
1.13759363234916

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
1.70639044852374

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
6.74109454492359

> <r_i_glide_lipo>
-4.67086535467217

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.91619908053017

> <r_i_glide_erotb>
0.660647426599202

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1767

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   339.393

> <r_qp_dipole>
     8.375

> <r_qp_SASA>
   629.086

> <r_qp_FOSA>
   309.686

> <r_qp_FISA>
   147.520

> <r_qp_PISA>
   171.880

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1092.952

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0641700

> <r_qp_ACxDN^.5/SA>
   0.0110131

> <r_qp_glob>
   0.8156843

> <r_qp_QPpolrz>
    37.301

> <r_qp_QPlogPC16>
    11.276

> <r_qp_QPlogPoct>
    19.595

> <r_qp_QPlogPw>
    11.078

> <r_qp_QPlogPo/w>
     3.247

> <r_qp_QPlogS>
    -5.452

> <r_qp_CIQPlogS>
    -5.118

> <r_qp_QPlogHERG>
    -5.334

> <r_qp_QPPCaco>
   395.336

> <r_qp_QPlogBB>
    -1.096

> <r_qp_QPPMDCK>
   181.434

> <r_qp_QPlogKp>
    -3.345

> <r_qp_IP(eV)>
     8.319

> <r_qp_EA(eV)>
     0.499

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.517

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    92.436

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    97.217

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000542325063134567

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,45978243
                    3D
 Structure written by MMmdl.
 45 48  0  0  1  0            999 V2000
   -3.1273    1.5683   -0.1136 C   0  0  0  0  0  0
   -2.0964    0.6236   -0.0595 C   0  0  0  0  0  0
   -0.7432    0.9745    0.2104 C   0  0  0  0  0  0
   -0.4412    2.3322    0.4227 C   0  0  0  0  0  0
   -1.4643    3.2771    0.3716 C   0  0  0  0  0  0
   -2.7778    2.8995    0.1103 C   0  0  0  0  0  0
    0.0414   -0.2396    0.1946 C   0  0  0  0  0  0
   -0.8548   -1.2808   -0.0861 C   0  0  0  0  0  0
   -2.1125   -0.7368   -0.2419 N   0  0  0  0  0  0
   -0.5841   -2.6876   -0.2978 C   0  0  0  0  0  0
   -1.6272   -3.5066   -0.0517 N   0  0  0  0  0  0
    0.5222   -3.0857   -0.6646 O   0  0  0  0  0  0
   -1.6274   -4.9633   -0.2017 C   0  0  0  0  0  0
   -2.7467   -5.6551    0.6141 C   0  0  0  0  0  0
   -2.7781   -7.1874    0.4485 C   0  0  0  0  0  0
   -2.7922   -7.6128   -1.0284 C   0  0  0  0  0  0
   -1.6050   -7.0059   -1.7933 C   0  0  0  0  0  0
   -1.5503   -5.4707   -1.6667 C   0  0  0  0  0  0
   -4.1501    1.2889   -0.3194 H   0  0  0  0  0  0
    0.5707    2.6487    0.6263 H   0  0  0  0  0  0
   -1.2340    4.3193    0.5382 H   0  0  0  0  0  0
   -3.5461    3.6582    0.0784 H   0  0  0  0  0  0
   -2.9145   -1.3057   -0.4704 H   0  0  0  0  0  0
   -2.5124   -3.0899    0.1959 H   0  0  0  0  0  0
   -0.7038   -5.3149    0.2661 H   0  0  0  0  0  0
   -2.6473   -5.4098    1.6727 H   0  0  0  0  0  0
   -3.7125   -5.2654    0.2884 H   0  0  0  0  0  0
   -1.9065   -7.6215    0.9412 H   0  0  0  0  0  0
   -3.6494   -7.5969    0.9610 H   0  0  0  0  0  0
   -2.7645   -8.7005   -1.1020 H   0  0  0  0  0  0
   -3.7281   -7.2982   -1.4929 H   0  0  0  0  0  0
   -0.6752   -7.4315   -1.4122 H   0  0  0  0  0  0
   -1.6575   -7.2890   -2.8454 H   0  0  0  0  0  0
   -2.3912   -5.0577   -2.2262 H   0  0  0  0  0  0
   -0.6421   -5.1077   -2.1495 H   0  0  0  0  0  0
    1.5471   -0.3157    0.4401 C   0  0  0  0  0  0
    1.9780    0.4029    1.7062 C   0  0  0  0  0  0
    2.8807    1.4613    1.8377 C   0  0  0  0  0  0
    2.9038    1.7133    3.1862 C   0  0  0  0  0  0
    3.5234    2.5564    3.9038 O   0  5  0  0  0  0
    2.0841    0.8610    3.8434 O   0  0  0  0  0  0
    1.5072    0.0236    2.8820 N   0  0  0  0  0  0
    1.8993   -1.3446    0.4920 H   0  0  0  0  0  0
    2.0660    0.1115   -0.4186 H   0  0  0  0  0  0
    3.4277    1.9684    1.0572 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 37  1  0  0  0
 37 42  2  0  0  0
 37 38  1  0  0  0
 38 45  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 41 42  1  0  0  0
M  CHG  1  40  -1
M  END
> <s_m_entry_id>
7334

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34113.914825972

> <r_psp_Prime_Solv_GB>
-5017.56412133922

> <r_psp_Prime_Coulomb>
-26641.8078646307

> <r_psp_Prime_vdW>
-4057.69412512398

> <r_psp_Prime_Covalent>
4422.70989019909

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.19833216514

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.107738924531

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.5676383351

> <r_psp_Prime_Bond_SGB>
49992.3103158656

> <r_psp_Prime_Angle_Covalent>
2227.30112215159

> <r_psp_Prime_Angle_SGB>
-21673.6391010906

> <r_psp_Prime_Torsion_Covalent>
1727.8411297124

> <r_psp_Prime_NB14_LJ>
4237.75248272861

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25565.853427387

> <r_psp_Prime_NB14_SGB>
-15627.756723388

> <r_psp_Prime_NBShort_LJ>
-7880.1847385585

> <r_psp_Prime_NBShort_Lipo>
-2173.19833216514

> <r_psp_Prime_NBShort_Elec>
-53091.9169013446

> <r_psp_Prime_NBShort_SGB>
18071.628069227

> <r_psp_Prime_NBLong_LJ>
-415.261869294091

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
884.255609326952

> <r_psp_Prime_NBLong_SGB>
-1023.36784139858

> <r_psp_Prime_Self_SGB>
-34756.7388405547

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
258

> <i_lp_mmshare_version>
53156

> <s_epik_input>
bjFvYyhbT0hdKVtjSF1jMVtDSDJdYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0023

> <r_epik_Ionization_Penalty_Charging>
  0.0023

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.0022688755385901

> <i_epik_Tot_Q>
-1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
38.755599

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,45978243-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
95

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.7303532330737

> <r_i_glide_ligand_efficiency>
-0.349214129322948

> <r_i_glide_ligand_efficiency_sa>
-1.02110830747925

> <r_i_glide_ligand_efficiency_ln>
-2.06935534381281

> <r_i_glide_gscore>
-8.7303532330737

> <r_i_glide_evdw>
-40.7477149963379

> <r_i_glide_ecoul>
-0.907023549079895

> <r_i_glide_energy>
-41.6547385454178

> <r_i_glide_einternal>
7.63179302215576

> <r_i_glide_emodel>
-62.7327328109628

> <i_i_glide_confnum>
41

> <i_i_glide_posenum>
161

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
45978243

> <s_rge_R1_s_m_title>
45978243

> <s_rge_R1_s_m_entry_id>
16040

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.83

> <s_rge_R1_s_m_smiles>
[*]Cc1cc(O)on1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
30

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
83

> <r_rge_R1_r_sd_MW>
99.088

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
3

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
46.26

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.6588

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1cc(O)on1

> <i_rge_R1_i_sd_canvasUID>
31

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1cc(O)on1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
7d16d940cfce69f96bbb8f3afb42e7613cd2c26bfab14ea237c3a53b

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
26.111278453187

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-159.18855242282

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.11651450865156

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.010133841350239

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.4824116664713

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
248.95860323448

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.2827413592208

> <r_psp_Lig_Strain_Energy>
5.10537674043005

> <r_psp_Lig_Strain_Coulomb>
-1.06595459726772

> <r_psp_Lig_Strain_Covalent>
3.11671537676391

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0398376963793778

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.255968629988132

> <r_psp_Lig_Strain_vdW>
2.83848502732509

> <r_psp_Ligand_Energy>
-44.7750636914074

> <r_psp_Ligand_Coulomb>
-23.7034982648724

> <r_psp_Ligand_Covalent>
29.186849869031

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.19128816119046

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-59.9709442111051

> <r_psp_Ligand_vdW>
10.9038170767296

> <r_psp_Complex_Energy>
-34113.914825972

> <r_psp_Complex_Coulomb>
-26641.8078646307

> <r_psp_Complex_Covalent>
4422.70989019909

> <r_psp_Complex_Hbond>
-550.107738924531

> <r_psp_Complex_Lipo>
-2173.19833216514

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5017.56412133922

> <r_psp_Complex_vdW>
-4057.69412512398

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
21.0059017128078

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-158.122597825593

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0101338413500116

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.4425739700873

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
248.702634604493

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.1212263865505

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
1.04445113812748

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
1.56667670719122

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
6.18915548527734

> <r_i_glide_lipo>
-5.13187924213667

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.25084399200715

> <r_i_glide_erotb>
0.825809283249003

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
653

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   339.393

> <r_qp_dipole>
     4.807

> <r_qp_SASA>
   629.639

> <r_qp_FOSA>
   269.769

> <r_qp_FISA>
   160.366

> <r_qp_PISA>
   199.505

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1094.777

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0211110

> <r_qp_ACxDN^.5/SA>
   0.0110035

> <r_qp_glob>
   0.8158755

> <r_qp_QPpolrz>
    36.354

> <r_qp_QPlogPC16>
    11.580

> <r_qp_QPlogPoct>
    18.715

> <r_qp_QPlogPw>
    10.913

> <r_qp_QPlogPo/w>
     3.202

> <r_qp_QPlogS>
    -5.136

> <r_qp_CIQPlogS>
    -5.118

> <r_qp_QPlogHERG>
    -5.463

> <r_qp_QPPCaco>
   298.642

> <r_qp_QPlogBB>
    -1.344

> <r_qp_QPPMDCK>
   133.983

> <r_qp_QPlogKp>
    -3.292

> <r_qp_IP(eV)>
     8.364

> <r_qp_EA(eV)>
     0.361

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.437

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    89.992

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    97.696

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00126748319772903

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,45978243
                    3D
 Structure written by MMmdl.
 46 49  0  0  1  0            999 V2000
   -3.3397    1.4078    0.0419 C   0  0  0  0  0  0
   -2.2087    0.5857   -0.0099 C   0  0  0  0  0  0
   -0.8878    1.1089   -0.1167 C   0  0  0  0  0  0
   -0.7195    2.5040   -0.1543 C   0  0  0  0  0  0
   -1.8443    3.3250   -0.0985 C   0  0  0  0  0  0
   -3.1243    2.7853   -0.0053 C   0  0  0  0  0  0
    0.0064   -0.0202   -0.1624 C   0  0  0  0  0  0
   -0.7656   -1.1766   -0.0276 C   0  0  0  0  0  0
   -2.0855   -0.7858    0.0285 N   0  0  0  0  0  0
   -0.3789   -2.5697   -0.0259 C   0  0  0  0  0  0
    0.9476   -2.7847    0.0561 N   0  0  0  0  0  0
   -1.2181   -3.4712   -0.0841 O   0  0  0  0  0  0
    1.6144   -4.0873    0.0420 C   0  0  0  0  0  0
    1.5212   -4.8546   -1.3046 C   0  0  0  0  0  0
    2.2883   -6.1915   -1.3115 C   0  0  0  0  0  0
    3.7395   -6.0331   -0.8311 C   0  0  0  0  0  0
    3.7957   -5.3807    0.5594 C   0  0  0  0  0  0
    3.0577   -4.0282    0.5992 C   0  0  0  0  0  0
   -4.3384    1.0034    0.1195 H   0  0  0  0  0  0
    0.2657    2.9403   -0.2284 H   0  0  0  0  0  0
   -1.7215    4.3978   -0.1289 H   0  0  0  0  0  0
   -3.9735    3.4519    0.0348 H   0  0  0  0  0  0
   -2.8345   -1.4596    0.1009 H   0  0  0  0  0  0
    1.5562   -1.9788    0.0291 H   0  0  0  0  0  0
    1.0774   -4.7106    0.7616 H   0  0  0  0  0  0
    0.4794   -5.0435   -1.5665 H   0  0  0  0  0  0
    1.9367   -4.2273   -2.0950 H   0  0  0  0  0  0
    1.7716   -6.9066   -0.6694 H   0  0  0  0  0  0
    2.2740   -6.6207   -2.3142 H   0  0  0  0  0  0
    4.2313   -7.0062   -0.8056 H   0  0  0  0  0  0
    4.2985   -5.4258   -1.5448 H   0  0  0  0  0  0
    3.3529   -6.0556    1.2935 H   0  0  0  0  0  0
    4.8346   -5.2443    0.8626 H   0  0  0  0  0  0
    3.6351   -3.3185    0.0040 H   0  0  0  0  0  0
    3.0521   -3.6511    1.6230 H   0  0  0  0  0  0
    2.7809    2.5371   -4.3625 C   0  0  0  0  0  0
    2.6487    1.7667   -3.0704 C   0  0  0  0  0  0
    1.4893    1.3228   -2.4354 C   0  0  0  0  0  0
    1.9527    0.6879   -1.3041 C   0  0  0  0  0  0
    1.3737    0.0233   -0.2557 O   0  0  0  0  0  0
    3.3037    0.7319   -1.2615 O   0  0  0  0  0  0
    3.7302    1.4293   -2.3948 N   0  0  0  0  0  0
    1.8097    2.7461   -4.8120 H   0  0  0  0  0  0
    3.3626    1.9870   -5.1027 H   0  0  0  0  0  0
    3.2751    3.4973   -4.2111 H   0  0  0  0  0  0
    0.4664    1.4470   -2.7576 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 42  2  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 46  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 41 42  1  0  0  0
M  END
> <s_m_entry_id>
7519

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34137.3385389205

> <r_psp_Prime_Solv_GB>
-5188.43179902746

> <r_psp_Prime_Coulomb>
-26492.4000246876

> <r_psp_Prime_vdW>
-4062.3090170532

> <r_psp_Prime_Covalent>
4424.66051657019

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2172.4830642992

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.122616435732

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.80414642462

> <r_psp_Prime_Bond_SGB>
49986.961258474

> <r_psp_Prime_Angle_Covalent>
2226.12214210702

> <r_psp_Prime_Angle_SGB>
-21669.2649864683

> <r_psp_Prime_Torsion_Covalent>
1731.73422803854

> <r_psp_Prime_NB14_LJ>
4236.55391937161

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25532.2642691574

> <r_psp_Prime_NB14_SGB>
-15615.0838545069

> <r_psp_Prime_NBShort_LJ>
-7884.31297161226

> <r_psp_Prime_NBShort_Lipo>
-2172.4830642992

> <r_psp_Prime_NBShort_Elec>
-53042.7065047854

> <r_psp_Prime_NBShort_SGB>
18020.9089138113

> <r_psp_Prime_NBLong_LJ>
-414.549964812548

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.04221094046

> <r_psp_Prime_NBLong_SGB>
-1164.15592116263

> <r_psp_Prime_Self_SGB>
-34747.797209175

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
443

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE9jKG9uMylbY0hdYzNbQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
32.909523

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,45978243-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
97

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-7.78937571667132

> <r_i_glide_ligand_efficiency>
-0.311575028666853

> <r_i_glide_ligand_efficiency_sa>
-0.91105090962854

> <r_i_glide_ligand_efficiency_ln>
-1.84631547360479

> <r_i_glide_gscore>
-7.78937571667132

> <r_i_glide_evdw>
-40.5248756408691

> <r_i_glide_ecoul>
-1.24007070064545

> <r_i_glide_energy>
-41.7649463415146

> <r_i_glide_einternal>
2.49690961837769

> <r_i_glide_emodel>
-57.9415164160197

> <i_i_glide_confnum>
39

> <i_i_glide_posenum>
171

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
45978243

> <s_rge_R1_s_m_title>
45978243

> <s_rge_R1_s_m_entry_id>
16042

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.83

> <s_rge_R1_s_m_smiles>
[*]Oc(on1)cc1C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
30

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
83

> <r_rge_R1_r_sd_MW>
99.088

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
3

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
46.26

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.6588

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1cc(O)on1

> <i_rge_R1_i_sd_canvasUID>
31

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1cc(O)on1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
103152cad4ff5282c0c222ee3b70cd453f0484f22b0ed3a018c684c4

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-41.3459181907965

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-7.11655060156045

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.23385847701866

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0250113525511324

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.8714776518523

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
31.4282181724557

> <r_psp_MMGBSA_dG_Bind_vdW>
-49.9949552342055

> <r_psp_Lig_Strain_Energy>
4.54830516268694

> <r_psp_Lig_Strain_Coulomb>
0.253238600732352

> <r_psp_Lig_Strain_Covalent>
5.23405934513013

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0146575024639202

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.334084588317552

> <r_psp_Lig_Strain_vdW>
-0.619565697321894

> <r_psp_Ligand_Energy>
-0.741579995952293

> <r_psp_Ligand_Coulomb>
-26.3676601430088

> <r_psp_Ligand_Covalent>
29.0201322717587

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.08695430986749

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-13.3082368373304

> <r_psp_Ligand_vdW>
11.0011390224957

> <r_psp_Complex_Energy>
-34137.3385389205

> <r_psp_Complex_Coulomb>
-26492.4000246876

> <r_psp_Complex_Covalent>
4424.66051657019

> <r_psp_Complex_Hbond>
-550.122616435732

> <r_psp_Complex_Lipo>
-2172.4830642992

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.43179902746

> <r_psp_Complex_vdW>
-4062.3090170532

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-45.8942233534326

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-7.36978920233378

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.025011352550905

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.886135154311

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
31.7623027607751

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.3753895368882

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.65383672763186

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.48075509144779

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.80022164840279

> <r_i_glide_lipo>
-4.4824730563316

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.91611625963364

> <r_i_glide_erotb>
0.821467986434197

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2061

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   339.393

> <r_qp_dipole>
     3.801

> <r_qp_SASA>
   633.660

> <r_qp_FOSA>
   319.873

> <r_qp_FISA>
   115.678

> <r_qp_PISA>
   198.109

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1107.457

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0130477

> <r_qp_ACxDN^.5/SA>
   0.0100432

> <r_qp_glob>
   0.8169468

> <r_qp_QPpolrz>
    37.490

> <r_qp_QPlogPC16>
    11.151

> <r_qp_QPlogPoct>
    17.635

> <r_qp_QPlogPw>
     9.858

> <r_qp_QPlogPo/w>
     3.606

> <r_qp_QPlogS>
    -5.418

> <r_qp_CIQPlogS>
    -5.051

> <r_qp_QPlogHERG>
    -5.439

> <r_qp_QPPCaco>
   792.366

> <r_qp_QPlogBB>
    -0.833

> <r_qp_QPPMDCK>
   384.681

> <r_qp_QPlogKp>
    -2.570

> <r_qp_IP(eV)>
     8.736

> <r_qp_EA(eV)>
     0.884

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.525

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    83.850

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00348988317092601

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,45983158
                    3D
 Structure written by MMmdl.
 54 57  0  0  1  0            999 V2000
   -3.4390   -1.4389    0.0259 C   0  0  0  0  0  0
   -2.2811   -0.6535    0.0181 C   0  0  0  0  0  0
   -0.9727   -1.2137    0.0510 C   0  0  0  0  0  0
   -0.8494   -2.6147    0.0909 C   0  0  0  0  0  0
   -2.0001   -3.4008    0.0985 C   0  0  0  0  0  0
   -3.2654   -2.8220    0.0666 C   0  0  0  0  0  0
   -0.0286   -0.1212    0.0305 C   0  0  0  0  0  0
   -0.7866    1.0622   -0.0125 C   0  0  0  0  0  0
   -2.1179    0.7104   -0.0224 N   0  0  0  0  0  0
   -0.3845    2.4556   -0.0786 C   0  0  0  0  0  0
    0.9410    2.6713    0.0104 N   0  0  0  0  0  0
   -1.2146    3.3598   -0.1963 O   0  0  0  0  0  0
    1.6174    3.9663   -0.0521 C   0  0  0  0  0  0
    3.0464    3.9209    0.5406 C   0  0  0  0  0  0
    3.7913    5.2678    0.4644 C   0  0  0  0  0  0
    3.7754    5.8606   -0.9538 C   0  0  0  0  0  0
    2.3394    5.9992   -1.4844 C   0  0  0  0  0  0
    1.5655    4.6668   -1.4363 C   0  0  0  0  0  0
   -4.4269   -1.0028    0.0004 H   0  0  0  0  0  0
    0.1234   -3.0833    0.1152 H   0  0  0  0  0  0
   -1.9091   -4.4768    0.1289 H   0  0  0  0  0  0
   -4.1360   -3.4616    0.0730 H   0  0  0  0  0  0
   -2.8486    1.4067   -0.0577 H   0  0  0  0  0  0
    1.5452    1.8620    0.0289 H   0  0  0  0  0  0
    1.0681    4.6270    0.6235 H   0  0  0  0  0  0
    3.0139    3.5851    1.5782 H   0  0  0  0  0  0
    3.6328    3.1839   -0.0113 H   0  0  0  0  0  0
    3.3314    5.9745    1.1571 H   0  0  0  0  0  0
    4.8208    5.1405    0.8018 H   0  0  0  0  0  0
    4.2677    6.8339   -0.9553 H   0  0  0  0  0  0
    4.3547    5.2239   -1.6241 H   0  0  0  0  0  0
    1.8068    6.7466   -0.8938 H   0  0  0  0  0  0
    2.3572    6.3796   -2.5064 H   0  0  0  0  0  0
    1.9985    3.9999   -2.1836 H   0  0  0  0  0  0
    0.5321    4.8465   -1.7355 H   0  0  0  0  0  0
    2.5853   -0.7140   -3.6297 C   0  0  0  0  0  0
    1.8530   -0.0670   -2.4436 C   0  0  0  0  0  0
    2.0560   -0.8022   -1.0972 C   0  0  1  0  0  0
    3.5240   -0.9089   -0.6654 C   0  0  0  0  0  0
    3.4672   -1.0536    0.8526 C   0  0  0  0  0  0
    2.0097   -0.7662    1.2223 C   0  0  0  0  0  0
    1.3401   -0.2348    0.0413 N   0  0  0  0  0  0
    1.6946   -1.8136   -1.2942 H   0  0  0  0  0  0
    2.3747   -0.1771   -4.5549 H   0  0  0  0  0  0
    2.2725   -1.7493   -3.7698 H   0  0  0  0  0  0
    3.6661   -0.7065   -3.4865 H   0  0  0  0  0  0
    2.1704    0.9725   -2.3464 H   0  0  0  0  0  0
    0.7879   -0.0295   -2.6777 H   0  0  0  0  0  0
    3.9870   -1.8022   -1.0872 H   0  0  0  0  0  0
    4.1106   -0.0421   -0.9754 H   0  0  0  0  0  0
    3.7523   -2.0607    1.1602 H   0  0  0  0  0  0
    4.1460   -0.3462    1.3308 H   0  0  0  0  0  0
    1.5209   -1.6740    1.5792 H   0  0  0  0  0  0
    1.9386   -0.0431    2.0358 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 46  1  0  0  0
 37 38  1  0  0  0
 37 47  1  0  0  0
 37 48  1  0  0  0
 38 42  1  0  0  0
 38 39  1  0  0  0
 38 43  1  0  0  0
 39 40  1  0  0  0
 39 49  1  0  0  0
 39 50  1  0  0  0
 40 41  1  0  0  0
 40 51  1  0  0  0
 40 52  1  0  0  0
 41 42  1  0  0  0
 41 53  1  0  0  0
 41 54  1  0  0  0
M  END
> <s_m_entry_id>
7792

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34121.4616281941

> <r_psp_Prime_Solv_GB>
-5188.67231342326

> <r_psp_Prime_Coulomb>
-26472.4140313559

> <r_psp_Prime_vdW>
-4052.11731002164

> <r_psp_Prime_Covalent>
4417.70716565701

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.58996474405

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.12264031865

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.77776277933

> <r_psp_Prime_Bond_SGB>
49963.7616389296

> <r_psp_Prime_Angle_Covalent>
2231.1189953234

> <r_psp_Prime_Angle_SGB>
-21650.815912905

> <r_psp_Prime_Torsion_Covalent>
1718.81040755427

> <r_psp_Prime_NB14_LJ>
4239.31708194136

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25563.3779166364

> <r_psp_Prime_NB14_SGB>
-15620.7385348256

> <r_psp_Prime_NBShort_LJ>
-7876.86817835017

> <r_psp_Prime_NBShort_Lipo>
-2179.58996474405

> <r_psp_Prime_NBShort_Elec>
-53054.7213618554

> <r_psp_Prime_NBShort_SGB>
18019.0708575945

> <r_psp_Prime_NBLong_LJ>
-414.566213612832

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.92941386306

> <r_psp_Prime_NBLong_SGB>
-1163.80887400572

> <r_psp_Prime_Self_SGB>
-34736.141488211

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
716

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11bQ0gyXVtDQEhdMVtDSDJdW0NIMl1bQ0gyXU4xYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0266

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0266

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
25.494533

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,45983158-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
100

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.30812059864047

> <r_i_glide_ligand_efficiency>
-0.332324823945619

> <r_i_glide_ligand_efficiency_sa>
-0.971723679022838

> <r_i_glide_ligand_efficiency_ln>
-1.96927355616114

> <r_i_glide_gscore>
-8.30812059864047

> <r_i_glide_evdw>
-37.4456787109375

> <r_i_glide_ecoul>
-0.687207877635956

> <r_i_glide_energy>
-38.1328865885735

> <r_i_glide_einternal>
6.54265165328979

> <r_i_glide_emodel>
-49.3808622165043

> <i_i_glide_confnum>
34

> <i_i_glide_posenum>
396

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
45983158

> <s_rge_R1_s_m_title>
45983158

> <s_rge_R1_s_m_entry_id>
16044

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.84

> <s_rge_R1_s_m_smiles>
[*]N1CCCC1CC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
31

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
84

> <r_rge_R1_r_sd_MW>
99.1741

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
12.03

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.1464

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CCC1CCCN1

> <i_rge_R1_i_sd_canvasUID>
32

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CCC1CCCN1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
2d153669337d75b840b365ec2cfd9adb1d65940a759d2b5620974401

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-38.8802646862896

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.82356746678124

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.74064794459991

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0250352354693177

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.7947118845682

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
25.4963445138637

> <r_psp_MMGBSA_dG_Bind_vdW>
-38.4739425578377

> <r_psp_Lig_Strain_Energy>
10.3006787473842

> <r_psp_Lig_Strain_Coulomb>
-1.50659081845729

> <r_psp_Lig_Strain_Covalent>
6.7408488127122

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.000925240070748679

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.399299819482536

> <r_psp_Lig_Strain_vdW>
4.66804617371745

> <r_psp_Ligand_Energy>
12.6696772259892

> <r_psp_Ligand_Coulomb>
-7.67464994616158

> <r_psp_Ligand_Covalent>
20.5599918909968

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.2706205219969

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-7.6168775745338

> <r_psp_Ligand_vdW>
9.67183337768473

> <r_psp_Complex_Energy>
-34121.4616281941

> <r_psp_Complex_Coulomb>
-26472.4140313559

> <r_psp_Complex_Covalent>
4417.70716565701

> <r_psp_Complex_Hbond>
-550.12264031865

> <r_psp_Complex_Lipo>
-2179.58996474405

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.67231342326

> <r_psp_Complex_vdW>
-4052.11731002164

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.1809434336246

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.31697664836611

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0250352354690904

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.7937866444927

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
25.0970446943829

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-43.1419887315596

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.55521058745158

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.33281588117738

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.21578787816165

> <r_i_glide_lipo>
-4.79433978163134

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.19529462476523

> <r_i_glide_erotb>
0.656878924948355

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1381

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   339.480

> <r_qp_dipole>
     3.767

> <r_qp_SASA>
   651.843

> <r_qp_FOSA>
   420.290

> <r_qp_FISA>
    60.529

> <r_qp_PISA>
   171.024

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1177.518

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0120510

> <r_qp_ACxDN^.5/SA>
   0.0075935

> <r_qp_glob>
   0.8273075

> <r_qp_QPpolrz>
    40.677

> <r_qp_QPlogPC16>
    11.241

> <r_qp_QPlogPoct>
    17.974

> <r_qp_QPlogPw>
     8.578

> <r_qp_QPlogPo/w>
     4.264

> <r_qp_QPlogS>
    -4.985

> <r_qp_CIQPlogS>
    -4.107

> <r_qp_QPlogHERG>
    -5.868

> <r_qp_QPPCaco>
   658.880

> <r_qp_QPlogBB>
     0.192

> <r_qp_QPPMDCK>
   348.643

> <r_qp_QPlogKp>
    -3.807

> <r_qp_IP(eV)>
     8.413

> <r_qp_EA(eV)>
     0.477

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.932

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    51.192

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000547895420809082

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,45983777
                    3D
 Structure written by MMmdl.
 53 56  0  0  1  0            999 V2000
    3.2825   -4.5374   -1.3465 C   0  0  0  0  0  0
    2.8066   -3.4635   -0.5859 C   0  0  0  0  0  0
    2.3570   -2.2495   -1.1797 C   0  0  0  0  0  0
    2.3997   -2.1255   -2.5779 C   0  0  0  0  0  0
    2.8776   -3.1922   -3.3372 C   0  0  0  0  0  0
    3.3080   -4.3700   -2.7316 C   0  0  0  0  0  0
    1.9283   -1.3956   -0.1083 C   0  0  0  0  0  0
    2.1897   -2.0562    1.0943 C   0  0  0  0  0  0
    2.6619   -3.3108    0.7763 N   0  0  0  0  0  0
    1.9248   -1.6567    2.4556 C   0  0  0  0  0  0
    1.7826   -0.3291    2.6273 N   0  0  0  0  0  0
    1.8603   -2.4815    3.3698 O   0  0  0  0  0  0
    1.4732    0.3466    3.8874 C   0  0  0  0  0  0
    1.8481    1.8487    3.8753 C   0  0  0  0  0  0
    1.4997    2.5847    5.1841 C   0  0  0  0  0  0
    0.0403    2.3563    5.6093 C   0  0  0  0  0  0
   -0.2775    0.8569    5.7244 C   0  0  0  0  0  0
    0.0396    0.0920    4.4248 C   0  0  0  0  0  0
    3.6210   -5.4564   -0.8911 H   0  0  0  0  0  0
    2.0654   -1.2196   -3.0619 H   0  0  0  0  0  0
    2.9130   -3.1045   -4.4132 H   0  0  0  0  0  0
    3.6719   -5.1761   -3.3518 H   0  0  0  0  0  0
    2.8829   -3.9905    1.4900 H   0  0  0  0  0  0
    1.7894    0.2545    1.8029 H   0  0  0  0  0  0
    2.1407   -0.0875    4.6364 H   0  0  0  0  0  0
    2.9119    1.9700    3.6654 H   0  0  0  0  0  0
    1.3086    2.3413    3.0650 H   0  0  0  0  0  0
    2.1655    2.2429    5.9780 H   0  0  0  0  0  0
    1.6891    3.6527    5.0698 H   0  0  0  0  0  0
   -0.1516    2.8509    6.5621 H   0  0  0  0  0  0
   -0.6306    2.8186    4.8838 H   0  0  0  0  0  0
    0.2994    0.4270    6.5449 H   0  0  0  0  0  0
   -1.3265    0.7188    5.9886 H   0  0  0  0  0  0
   -0.6803    0.4040    3.6664 H   0  0  0  0  0  0
   -0.1220   -0.9737    4.5921 H   0  0  0  0  0  0
   -0.6334   -0.5697   -1.5470 C   0  0  0  0  0  0
   -0.0128   -0.0636   -0.2289 C   0  0  1  0  0  0
    1.4158   -0.1326   -0.2566 O   0  0  0  0  0  0
   -0.4138    1.3878    0.1102 C   0  0  0  0  0  0
    0.1118    2.4493   -0.8756 C   0  0  0  0  0  0
   -0.6745    2.8183   -2.1038 C   0  0  0  0  0  0
   -0.5342    3.8047   -0.9485 C   0  0  0  0  0  0
   -0.3948   -0.6867    0.5838 H   0  0  0  0  0  0
   -1.7124   -0.4144   -1.5595 H   0  0  0  0  0  0
   -0.4615   -1.6375   -1.6816 H   0  0  0  0  0  0
   -0.2108   -0.0557   -2.4106 H   0  0  0  0  0  0
   -1.5004    1.4528    0.1862 H   0  0  0  0  0  0
   -0.0439    1.6293    1.1070 H   0  0  0  0  0  0
    1.1986    2.4202   -0.9659 H   0  0  0  0  0  0
   -0.1282    2.9991   -3.0297 H   0  0  0  0  0  0
   -1.6371    2.3356   -2.2761 H   0  0  0  0  0  0
   -1.3969    4.0081   -0.3136 H   0  0  0  0  0  0
    0.1082    4.6771   -1.0696 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 46  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 43  1  0  0  0
 39 40  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 42  1  0  0  0
 40 41  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
M  END
> <s_m_entry_id>
7967

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34113.675461214

> <r_psp_Prime_Solv_GB>
-5186.98595276646

> <r_psp_Prime_Coulomb>
-26472.3690238015

> <r_psp_Prime_vdW>
-4057.80029345765

> <r_psp_Prime_Covalent>
4427.38982712604

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.55987924374

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.097605083181

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.38331432945

> <r_psp_Prime_Bond_SGB>
49965.2841008093

> <r_psp_Prime_Angle_Covalent>
2223.70455093105

> <r_psp_Prime_Angle_SGB>
-21650.5738737655

> <r_psp_Prime_Torsion_Covalent>
1736.30196186554

> <r_psp_Prime_NB14_LJ>
4240.38721731546

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25547.4953992058

> <r_psp_Prime_NB14_SGB>
-15616.2062731445

> <r_psp_Prime_NBShort_LJ>
-7882.8314034539

> <r_psp_Prime_NBShort_Lipo>
-2177.55987924374

> <r_psp_Prime_NBShort_Elec>
-53037.1713146731

> <r_psp_Prime_NBShort_SGB>
18014.0046257469

> <r_psp_Prime_NBLong_LJ>
-415.356107319217

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.3068916658

> <r_psp_Prime_NBLong_SGB>
-1161.9597837663

> <r_psp_Prime_Self_SGB>
-34737.5347486465

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
891

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIMl0xW0NIMl1bQ0hdMVtDSDJdW0NAQEhdKFtDSDNdKU9jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
36.739983

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,45983777-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
105

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.88344315439516

> <r_i_glide_ligand_efficiency>
-0.315337726175806

> <r_i_glide_ligand_efficiency_sa>
-0.922053103876444

> <r_i_glide_ligand_efficiency_ln>
-1.86861227531897

> <r_i_glide_gscore>
-7.88344315439516

> <r_i_glide_evdw>
-37.8781890869141

> <r_i_glide_ecoul>
-1.06490337848663

> <r_i_glide_energy>
-38.9430924654007

> <r_i_glide_einternal>
7.04923105239868

> <r_i_glide_emodel>
-54.2259474449359

> <i_i_glide_confnum>
136

> <i_i_glide_posenum>
107

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
45983777

> <s_rge_R1_s_m_title>
45983777

> <s_rge_R1_s_m_entry_id>
16046

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.85

> <s_rge_R1_s_m_smiles>
[*]OC(C)CC1CC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
32

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
85

> <r_rge_R1_r_sd_MW>
100.1589

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.2284

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(O)CC1CC1

> <i_rge_R1_i_sd_canvasUID>
33

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(O)CC1CC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
5d3d01bace9cafa1deec25a5061f9aa3e928d84084cf5bae155f4fee

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-41.1591005286973

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.90779972751989

> <r_psp_MMGBSA_dG_Bind_Covalent>
7.24195521969978

> <r_psp_MMGBSA_dG_Bind_Hbond>
-2.27373675443232e-013

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.8598966511126

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
29.0006117023686

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.6339710720458

> <r_psp_Lig_Strain_Energy>
9.58827635607611

> <r_psp_Lig_Strain_Coulomb>
-1.82569602587206

> <r_psp_Lig_Strain_Covalent>
7.24215608781579

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.142590930704312

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.206456287364318

> <r_psp_Lig_Strain_vdW>
3.82276907606375

> <r_psp_Ligand_Energy>
22.7346800484599

> <r_psp_Ligand_Coulomb>
-6.54541013097406

> <r_psp_Ligand_Covalent>
29.7413460849317

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.17535025514266

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.43478410624213

> <r_psp_Ligand_vdW>
11.1488784558871

> <r_psp_Complex_Energy>
-34113.675461214

> <r_psp_Complex_Coulomb>
-26472.3690238015

> <r_psp_Complex_Covalent>
4427.38982712604

> <r_psp_Complex_Hbond>
-550.097605083181

> <r_psp_Complex_Lipo>
-2177.55987924374

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5186.98595276646

> <r_psp_Complex_vdW>
-4057.80029345765

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.7473768847267

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.08210370168672

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868114916375

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.0024875818121

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.7941554150066

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.4567401481145

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.64636402114789

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.46954603172184

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.75594026401171

> <r_i_glide_lipo>
-4.80463165124445

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.00543838786376

> <r_i_glide_erotb>
0.980271845831755

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1968

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   340.464

> <r_qp_dipole>
     2.592

> <r_qp_SASA>
   640.756

> <r_qp_FOSA>
   412.487

> <r_qp_FISA>
    60.299

> <r_qp_PISA>
   167.969

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1162.620

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0057809

> <r_qp_ACxDN^.5/SA>
   0.0071731

> <r_qp_glob>
   0.8345088

> <r_qp_QPpolrz>
    38.126

> <r_qp_QPlogPC16>
    11.081

> <r_qp_QPlogPoct>
    16.776

> <r_qp_QPlogPw>
     7.621

> <r_qp_QPlogPo/w>
     4.795

> <r_qp_QPlogS>
    -5.595

> <r_qp_CIQPlogS>
    -5.031

> <r_qp_QPlogHERG>
    -5.011

> <r_qp_QPPCaco>
  2655.095

> <r_qp_QPlogBB>
    -0.375

> <r_qp_QPPMDCK>
  1421.446

> <r_qp_QPlogKp>
    -1.463

> <r_qp_IP(eV)>
     8.398

> <r_qp_EA(eV)>
     0.508

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.810

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    54.963

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0297969414727641

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,45983777
                    3D
 Structure written by MMmdl.
 53 56  0  0  1  0            999 V2000
    3.5680   -4.3191    1.4145 C   0  0  0  0  0  0
    3.0134   -3.2880    0.6483 C   0  0  0  0  0  0
    2.4523   -2.1186    1.2353 C   0  0  0  0  0  0
    2.4655   -1.9938    2.6345 C   0  0  0  0  0  0
    3.0197   -3.0184    3.4000 C   0  0  0  0  0  0
    3.5564   -4.1547    2.8000 C   0  0  0  0  0  0
    1.9683   -1.3007    0.1583 C   0  0  0  0  0  0
    2.2900   -1.9419   -1.0428 C   0  0  0  0  0  0
    2.8807   -3.1433   -0.7153 N   0  0  0  0  0  0
    2.0386   -1.5671   -2.4166 C   0  0  0  0  0  0
    1.5948   -0.3078   -2.5892 N   0  0  0  0  0  0
    2.2191   -2.3617   -3.3421 O   0  0  0  0  0  0
    1.2687    0.3186   -3.8717 C   0  0  0  0  0  0
    0.3042    1.5210   -3.7329 C   0  0  0  0  0  0
   -0.0345    2.2005   -5.0738 C   0  0  0  0  0  0
    1.2256    2.5645   -5.8755 C   0  0  0  0  0  0
    2.1202    1.3337   -6.0955 C   0  0  0  0  0  0
    2.4914    0.6334   -4.7734 C   0  0  0  0  0  0
    3.9913   -5.2043    0.9628 H   0  0  0  0  0  0
    2.0494   -1.1200    3.1141 H   0  0  0  0  0  0
    3.0318   -2.9305    4.4766 H   0  0  0  0  0  0
    3.9768   -4.9293    3.4246 H   0  0  0  0  0  0
    3.1783   -3.7972   -1.4251 H   0  0  0  0  0  0
    1.5510    0.2926   -1.7781 H   0  0  0  0  0  0
    0.6878   -0.4207   -4.4293 H   0  0  0  0  0  0
   -0.6201    1.2080   -3.2448 H   0  0  0  0  0  0
    0.7649    2.2706   -3.0875 H   0  0  0  0  0  0
   -0.6600    1.5329   -5.6683 H   0  0  0  0  0  0
   -0.6323    3.0951   -4.8947 H   0  0  0  0  0  0
    0.9428    2.9947   -6.8370 H   0  0  0  0  0  0
    1.7867    3.3373   -5.3478 H   0  0  0  0  0  0
    1.6034    0.6248   -6.7444 H   0  0  0  0  0  0
    3.0269    1.6241   -6.6276 H   0  0  0  0  0  0
    3.1725    1.2868   -4.2259 H   0  0  0  0  0  0
    3.0444   -0.2795   -4.9984 H   0  0  0  0  0  0
   -0.6773   -0.7145    1.5252 C   0  0  0  0  0  0
   -0.0650   -0.1033    0.2477 C   0  0  2  0  0  0
    1.3638   -0.0792    0.3096 O   0  0  0  0  0  0
   -0.5101    1.3539    0.0073 C   0  0  0  0  0  0
   -1.9905    1.5061   -0.3867 C   0  0  0  0  0  0
   -3.0456    1.7407    0.6599 C   0  0  0  0  0  0
   -2.6605    2.8501   -0.3133 C   0  0  0  0  0  0
   -0.3821   -0.6964   -0.6133 H   0  0  0  0  0  0
   -1.7664   -0.6951    1.4928 H   0  0  0  0  0  0
   -0.3598   -0.1715    2.4157 H   0  0  0  0  0  0
   -0.3848   -1.7572    1.6480 H   0  0  0  0  0  0
   -0.2883    1.9560    0.8901 H   0  0  0  0  0  0
    0.0941    1.7827   -0.7923 H   0  0  0  0  0  0
   -2.2588    0.8606   -1.2241 H   0  0  0  0  0  0
   -4.0081    1.2418    0.5442 H   0  0  0  0  0  0
   -2.7408    1.8204    1.7037 H   0  0  0  0  0  0
   -2.0851    3.7019    0.0507 H   0  0  0  0  0  0
   -3.3531    3.1259   -1.1085 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 46  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 43  1  0  0  0
 39 40  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 42  1  0  0  0
 40 41  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
M  END
> <s_m_entry_id>
7944

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34119.3674259091

> <r_psp_Prime_Solv_GB>
-5190.27889232847

> <r_psp_Prime_Coulomb>
-26472.7596485144

> <r_psp_Prime_vdW>
-4058.27781453316

> <r_psp_Prime_Covalent>
4426.82435409527

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.46947045556

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.153420185268

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.473816188433

> <r_psp_Prime_Bond_SGB>
49973.2381639114

> <r_psp_Prime_Angle_Covalent>
2221.88914991973

> <r_psp_Prime_Angle_SGB>
-21655.3236951721

> <r_psp_Prime_Torsion_Covalent>
1738.46138798711

> <r_psp_Prime_NB14_LJ>
4239.05465126559

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25541.0560370206

> <r_psp_Prime_NB14_SGB>
-15617.8580343397

> <r_psp_Prime_NBShort_LJ>
-7882.40798913526

> <r_psp_Prime_NBShort_Lipo>
-2178.46947045556

> <r_psp_Prime_NBShort_Elec>
-53031.155757327

> <r_psp_Prime_NBShort_SGB>
18016.9715460525

> <r_psp_Prime_NBLong_LJ>
-414.924476663484

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.34007179202

> <r_psp_Prime_NBLong_SGB>
-1164.98285865358

> <r_psp_Prime_Self_SGB>
-34742.3240141271

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
868

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIMl0xW0NIMl1bQ0hdMVtDSDJdW0NASF0oW0NIM10pT2MoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
37.262673

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,45983777-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
104

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.93940095386339

> <r_i_glide_ligand_efficiency>
-0.317576038154535

> <r_i_glide_ligand_efficiency_sa>
-0.92859796779888

> <r_i_glide_ligand_efficiency_ln>
-1.88187595071287

> <r_i_glide_gscore>
-7.93940095386339

> <r_i_glide_evdw>
-37.6310119628906

> <r_i_glide_ecoul>
-0.834287345409393

> <r_i_glide_energy>
-38.4652993083

> <r_i_glide_einternal>
5.9517674446106

> <r_i_glide_emodel>
-53.0916073999898

> <i_i_glide_confnum>
204

> <i_i_glide_posenum>
350

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
45983777

> <s_rge_R1_s_m_title>
45983777

> <s_rge_R1_s_m_entry_id>
16046

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.85

> <s_rge_R1_s_m_smiles>
[*]OC(C)CC1CC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
32

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
85

> <r_rge_R1_r_sd_MW>
100.1589

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.2284

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(O)CC1CC1

> <i_rge_R1_i_sd_canvasUID>
33

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(O)CC1CC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
d5f9e35349f763db4b167ea2565efd5cb6b9e27e3f3d2d9ac7e078bf

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-44.8902037655062

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.93130993345039

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.39967329306546

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.055815102087081

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.8593951787102

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
25.6565933644042

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.0999502086352

> <r_psp_Lig_Strain_Energy>
8.49541944139331

> <r_psp_Lig_Strain_Coulomb>
0.281486936708391

> <r_psp_Lig_Strain_Covalent>
6.39987416118052

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.325534960621808

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.439685931948858

> <r_psp_Lig_Strain_vdW>
2.57927923607508

> <r_psp_Ligand_Energy>
20.7738185901767

> <r_psp_Ligand_Coulomb>
-7.91252463793489

> <r_psp_Ligand_Covalent>
30.0181549807975

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.08544293937232

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.38370533028206

> <r_psp_Ligand_vdW>
10.1373365169685

> <r_psp_Complex_Energy>
-34119.3674259091

> <r_psp_Complex_Coulomb>
-26472.7596485144

> <r_psp_Complex_Covalent>
4426.82435409527

> <r_psp_Complex_Hbond>
-550.153420185268

> <r_psp_Complex_Lipo>
-2178.46947045556

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.27889232847

> <r_psp_Complex_vdW>
-4058.27781453316

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-53.3856232068501

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.21279687019705

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.00020086811400688

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0558151020868536

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.5338602180832

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
26.0962792963546

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-47.679229444715

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.79560815062025

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.69341222593037

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.6403235432767

> <r_i_glide_lipo>
-4.89882769655867

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.01415140318053

> <r_i_glide_erotb>
0.980271845831755

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1922

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   340.464

> <r_qp_dipole>
     2.868

> <r_qp_SASA>
   630.406

> <r_qp_FOSA>
   398.456

> <r_qp_FISA>
    61.092

> <r_qp_PISA>
   170.859

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1150.718

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0071487

> <r_qp_ACxDN^.5/SA>
   0.0072908

> <r_qp_glob>
   0.8424107

> <r_qp_QPpolrz>
    37.677

> <r_qp_QPlogPC16>
    11.003

> <r_qp_QPlogPoct>
    16.672

> <r_qp_QPlogPw>
     7.621

> <r_qp_QPlogPo/w>
     4.721

> <r_qp_QPlogS>
    -5.410

> <r_qp_CIQPlogS>
    -5.031

> <r_qp_QPlogHERG>
    -4.897

> <r_qp_QPPCaco>
  2609.558

> <r_qp_QPlogBB>
    -0.372

> <r_qp_QPPMDCK>
  1395.113

> <r_qp_QPlogKp>
    -1.467

> <r_qp_IP(eV)>
     8.391

> <r_qp_EA(eV)>
     0.516

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.781

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    55.370

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0450922431741919

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,45988855
                    3D
 Structure written by MMmdl.
 52 54  0  0  1  0            999 V2000
    3.6155   -4.2774    1.4232 C   0  0  0  0  0  0
    3.0256   -3.2891    0.6276 C   0  0  0  0  0  0
    2.4459   -2.1112    1.1805 C   0  0  0  0  0  0
    2.4758   -1.9338    2.5736 C   0  0  0  0  0  0
    3.0668   -2.9153    3.3674 C   0  0  0  0  0  0
    3.6218   -4.0603    2.8015 C   0  0  0  0  0  0
    1.9205   -1.3503    0.0821 C   0  0  0  0  0  0
    2.2577   -2.0179   -1.0977 C   0  0  0  0  0  0
    2.8640   -3.2016   -0.7386 N   0  0  0  0  0  0
    1.9427   -1.7015   -2.4695 C   0  0  0  0  0  0
    1.6994   -0.3969   -2.6953 N   0  0  0  0  0  0
    1.9220   -2.5699   -3.3441 O   0  0  0  0  0  0
    1.3106    0.1959   -3.9751 C   0  0  0  0  0  0
   -0.1242   -0.1637   -4.4452 C   0  0  0  0  0  0
   -0.5357    0.5233   -5.7622 C   0  0  0  0  0  0
   -0.2933    2.0409   -5.7318 C   0  0  0  0  0  0
    1.1675    2.3635   -5.3788 C   0  0  0  0  0  0
    1.6026    1.7143   -4.0503 C   0  0  0  0  0  0
    4.0523   -5.1696    0.9988 H   0  0  0  0  0  0
    2.0465   -1.0529    3.0276 H   0  0  0  0  0  0
    3.0941   -2.7872    4.4398 H   0  0  0  0  0  0
    4.0706   -4.8002    3.4483 H   0  0  0  0  0  0
    3.1582   -3.8774   -1.4292 H   0  0  0  0  0  0
    1.6978    0.2267   -1.9007 H   0  0  0  0  0  0
    1.9740   -0.2380   -4.7281 H   0  0  0  0  0  0
   -0.2273   -1.2433   -4.5621 H   0  0  0  0  0  0
   -0.8337    0.1394   -3.6733 H   0  0  0  0  0  0
    0.0275    0.0848   -6.5875 H   0  0  0  0  0  0
   -1.5864    0.3199   -5.9729 H   0  0  0  0  0  0
   -0.5468    2.4770   -6.6988 H   0  0  0  0  0  0
   -0.9589    2.5053   -5.0026 H   0  0  0  0  0  0
    1.8190    2.0148   -6.1816 H   0  0  0  0  0  0
    1.3064    3.4441   -5.3258 H   0  0  0  0  0  0
    1.0680    2.2187   -3.2438 H   0  0  0  0  0  0
    2.6656    1.9016   -3.8900 H   0  0  0  0  0  0
   -2.2426   -0.9315    1.4646 N   0  3  0  0  0  0
   -0.7172   -0.7664    1.4927 C   0  0  0  0  0  0
   -0.1658   -0.2520    0.1348 C   0  0  2  0  0  0
    1.2605   -0.1527    0.1886 O   0  0  0  0  0  0
   -0.6940    1.1339   -0.3148 C   0  0  0  0  0  0
   -0.3611    2.2970    0.6353 C   0  0  0  0  0  0
   -0.4471   -0.9610   -0.6494 H   0  0  0  0  0  0
   -2.5713   -1.2761    2.3553 H   0  0  0  0  0  0
   -0.5127   -0.0942    2.3261 H   0  0  0  0  0  0
   -0.3592   -1.7655    1.7407 H   0  0  0  0  0  0
   -0.2798    1.3614   -1.2979 H   0  0  0  0  0  0
   -1.7725    1.0925   -0.4691 H   0  0  0  0  0  0
   -0.7249    3.2417    0.2302 H   0  0  0  0  0  0
    0.7147    2.3973    0.7825 H   0  0  0  0  0  0
   -0.8230    2.1636    1.6134 H   0  0  0  0  0  0
   -2.5076   -1.5869    0.7432 H   0  0  0  0  0  0
   -2.6840   -0.0428    1.2758 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 51  1  0  0  0
 36 52  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 42  1  0  0  0
 40 41  1  0  0  0
 40 46  1  0  0  0
 40 47  1  0  0  0
 41 48  1  0  0  0
 41 49  1  0  0  0
 41 50  1  0  0  0
M  CHG  1  36   1
M  END
> <s_m_entry_id>
7187

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34119.1661059285

> <r_psp_Prime_Solv_GB>
-5255.97758739843

> <r_psp_Prime_Coulomb>
-26418.6865879019

> <r_psp_Prime_vdW>
-4046.86063603966

> <r_psp_Prime_Covalent>
4427.95574705209

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.86484041111

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.47966724203

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.591006164802

> <r_psp_Prime_Bond_SGB>
49964.8276098503

> <r_psp_Prime_Angle_Covalent>
2228.54116012484

> <r_psp_Prime_Angle_SGB>
-21650.3851213407

> <r_psp_Prime_Torsion_Covalent>
1731.82358076245

> <r_psp_Prime_NB14_LJ>
4242.99570419026

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25580.2154868229

> <r_psp_Prime_NB14_SGB>
-15626.5524641474

> <r_psp_Prime_NBShort_LJ>
-7874.91375467039

> <r_psp_Prime_NBShort_Lipo>
-2178.86484041111

> <r_psp_Prime_NBShort_Elec>
-53060.0923234782

> <r_psp_Prime_NBShort_SGB>
18008.997834085

> <r_psp_Prime_NBLong_LJ>
-414.942585559522

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1061.19024875343

> <r_psp_Prime_NBLong_SGB>
-1215.86142114311

> <r_psp_Prime_Self_SGB>
-34737.0040247025

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
111

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE9bQ0BASF0oW0NIMl1bTkgyXSlbQ0gyXVtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0047

> <r_epik_Ionization_Penalty_Charging>
  0.0047

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.00474963910311056

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.215164

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,45988855-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2183

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.35775241583254

> <r_i_glide_ligand_efficiency>
-0.306573017326356

> <r_i_glide_ligand_efficiency_sa>
-0.88430960407677

> <r_i_glide_ligand_efficiency_ln>
-1.76104777836713

> <r_i_glide_gscore>
-7.35775241583254

> <r_i_glide_evdw>
-29.7619476318359

> <r_i_glide_ecoul>
-2.52755308151245

> <r_i_glide_energy>
-32.2895007133484

> <r_i_glide_einternal>
9.59419345855713

> <r_i_glide_emodel>
-40.7198610788887

> <i_i_glide_confnum>
188

> <i_i_glide_posenum>
97

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
45988855

> <s_rge_R1_s_m_title>
45988855

> <s_rge_R1_s_m_entry_id>
17792

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.912

> <s_rge_R1_s_m_smiles>
[*]OC(CC)CN

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
752

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
912

> <r_rge_R1_r_sd_MW>
89.1362

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
46.25

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.2858

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NCC(O)CC

> <i_rge_R1_i_sd_canvasUID>
853

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NCC(O)CC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
815cdb2d0ad758facd280439fea68d404e75ebe140a7d99be558bc8d

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-37.1887982027547

> <r_psp_MMGBSA_dG_Bind_Coulomb>
39.493270111805

> <r_psp_MMGBSA_dG_Bind_Covalent>
12.2100173284425

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.382062158849067

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.001594788584

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-27.2890025742008

> <r_psp_MMGBSA_dG_Bind_vdW>
-35.2194261212849

> <r_psp_Lig_Strain_Energy>
17.9091176925558

> <r_psp_Lig_Strain_Coulomb>
0.394344571754878

> <r_psp_Lig_Strain_Covalent>
12.2102181965555

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0140263972694212

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.296712871777189

> <r_psp_Lig_Strain_vdW>
5.6152941932921

> <r_psp_Ligand_Energy>
13.2737330080048

> <r_psp_Ligand_Coulomb>
0.735955929332761

> <r_psp_Ligand_Covalent>
25.3392039022359

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.33861328504549

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-22.1368044616382

> <r_psp_Ligand_vdW>
11.6739909231198

> <r_psp_Complex_Energy>
-34119.1661059285

> <r_psp_Complex_Coulomb>
-26418.6865879019

> <r_psp_Complex_Covalent>
4427.95574705209

> <r_psp_Complex_Hbond>
-550.47966724203

> <r_psp_Complex_Lipo>
-2178.86484041111

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5255.97758739843

> <r_psp_Complex_vdW>
-4046.86063603966

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-55.0979158952614

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
39.0989255400091

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.382062158848839

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.9875683913097

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-26.9922897024217

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-40.8347203145818

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.54953325844811

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.32429988767217

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.90098589267282

> <r_i_glide_lipo>
-4.57277803802832

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.77897641740822

> <r_i_glide_erotb>
0.861232383422672

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2322

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   329.441

> <r_qp_dipole>
     2.252

> <r_qp_SASA>
   613.863

> <r_qp_FOSA>
   328.783

> <r_qp_FISA>
   116.580

> <r_qp_PISA>
   168.501

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1106.086

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     4.250

> <r_qp_dip^2/V>
   0.0045841

> <r_qp_ACxDN^.5/SA>
   0.0138467

> <r_qp_glob>
   0.8425960

> <r_qp_QPpolrz>
    35.226

> <r_qp_QPlogPC16>
    11.415

> <r_qp_QPlogPoct>
    19.451

> <r_qp_QPlogPw>
    11.636

> <r_qp_QPlogPo/w>
     2.720

> <r_qp_QPlogS>
    -3.043

> <r_qp_CIQPlogS>
    -3.369

> <r_qp_QPlogHERG>
    -5.609

> <r_qp_QPPCaco>
   193.765

> <r_qp_QPlogBB>
    -0.555

> <r_qp_QPPMDCK>
    92.867

> <r_qp_QPlogKp>
    -4.465

> <r_qp_IP(eV)>
     8.453

> <r_qp_EA(eV)>
     0.566

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.256

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    83.807

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    81.802

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0102220525943813

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,46013797
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
   -3.3158   -1.7193    0.0555 C   0  0  0  0  0  0
   -2.2586   -0.8054   -0.0179 C   0  0  0  0  0  0
   -0.8930   -1.2101   -0.0340 C   0  0  0  0  0  0
   -0.6061   -2.5859    0.0290 C   0  0  0  0  0  0
   -1.6562   -3.4992    0.1010 C   0  0  0  0  0  0
   -2.9806   -3.0717    0.1143 C   0  0  0  0  0  0
   -0.0882   -0.0155   -0.1100 C   0  0  0  0  0  0
   -0.9749    1.0707   -0.1368 C   0  0  0  0  0  0
   -2.2582    0.5673   -0.0920 N   0  0  0  0  0  0
   -0.6995    2.4812   -0.3076 C   0  0  0  0  0  0
   -1.6086    3.3054    0.2514 N   0  0  0  0  0  0
    0.3007    2.8739   -0.9098 O   0  0  0  0  0  0
   -1.5677    4.7687    0.2163 C   0  0  0  0  0  0
   -1.8467    5.3969   -1.1752 C   0  0  0  0  0  0
   -1.8405    6.9383   -1.1695 C   0  0  0  0  0  0
   -2.7445    7.5232   -0.0720 C   0  0  0  0  0  0
   -2.3730    6.9672    1.3122 C   0  0  0  0  0  0
   -2.3956    5.4262    1.3466 C   0  0  0  0  0  0
   -4.3480   -1.4019    0.0667 H   0  0  0  0  0  0
    0.4142   -2.9396    0.0233 H   0  0  0  0  0  0
   -1.4397   -4.5565    0.1485 H   0  0  0  0  0  0
   -3.7691   -3.8077    0.1721 H   0  0  0  0  0  0
   -3.0676    1.1700   -0.1254 H   0  0  0  0  0  0
   -2.4295    2.8973    0.6734 H   0  0  0  0  0  0
   -0.5364    5.0468    0.4500 H   0  0  0  0  0  0
   -1.1195    5.0426   -1.9070 H   0  0  0  0  0  0
   -2.8272    5.0655   -1.5204 H   0  0  0  0  0  0
   -0.8191    7.2927   -1.0220 H   0  0  0  0  0  0
   -2.1520    7.3124   -2.1455 H   0  0  0  0  0  0
   -2.6671    8.6111   -0.0685 H   0  0  0  0  0  0
   -3.7876    7.2913   -0.2929 H   0  0  0  0  0  0
   -1.3776    7.3199    1.5879 H   0  0  0  0  0  0
   -3.0536    7.3641    2.0666 H   0  0  0  0  0  0
   -3.4347    5.1052    1.2563 H   0  0  0  0  0  0
   -2.0428    5.0832    2.3206 H   0  0  0  0  0  0
    4.5986    1.2905    0.5572 C   0  0  0  0  0  0
    3.3974    0.4872    0.1141 C   0  0  0  0  0  0
    3.3353   -0.7121   -0.5846 C   0  0  0  0  0  0
    4.3452   -1.6727   -1.1638 C   0  0  0  0  0  0
    2.0265   -1.0203   -0.7390 O   0  0  0  0  0  0
    1.3759    0.0018   -0.1301 C   0  0  0  0  0  0
    2.1738    0.9074    0.3880 N   0  0  0  0  0  0
    5.5371    0.8286    0.2501 H   0  0  0  0  0  0
    4.6348    1.3953    1.6421 H   0  0  0  0  0  0
    4.5869    2.2968    0.1370 H   0  0  0  0  0  0
    5.3687   -1.3374   -0.9968 H   0  0  0  0  0  0
    4.2161   -1.7882   -2.2400 H   0  0  0  0  0  0
    4.2548   -2.6635   -0.7186 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 42  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 41 42  2  0  0  0
M  END
> <s_m_entry_id>
7777

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34128.4859031384

> <r_psp_Prime_Solv_GB>
-5190.1885321865

> <r_psp_Prime_Coulomb>
-26478.1343921437

> <r_psp_Prime_vdW>
-4059.44552606428

> <r_psp_Prime_Covalent>
4421.50126653651

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.8647951206

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.101390172231

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.76896903518

> <r_psp_Prime_Bond_SGB>
49964.5657218

> <r_psp_Prime_Angle_Covalent>
2225.5735933033

> <r_psp_Prime_Angle_SGB>
-21653.9918655353

> <r_psp_Prime_Torsion_Covalent>
1728.15870419803

> <r_psp_Prime_NB14_LJ>
4237.94399603463

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25569.7949918122

> <r_psp_Prime_NB14_SGB>
-15622.3519877583

> <r_psp_Prime_NBShort_LJ>
-7882.21795473348

> <r_psp_Prime_NBShort_Lipo>
-2175.8647951206

> <r_psp_Prime_NBShort_Elec>
-53065.3164306775

> <r_psp_Prime_NBShort_SGB>
18020.433075871

> <r_psp_Prime_NBLong_LJ>
-415.171567365436

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.38704672169

> <r_psp_Prime_NBLong_SGB>
-1164.09478367383

> <r_psp_Prime_Self_SGB>
-34734.74869289

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
701

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKG4zKW9jKFtDSDNdKWMzW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
33.446897

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,46013797-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
108

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.83429601435259

> <r_i_glide_ligand_efficiency>
-0.353371840574104

> <r_i_glide_ligand_efficiency_sa>
-1.03326552891496

> <r_i_glide_ligand_efficiency_ln>
-2.09399289788971

> <r_i_glide_gscore>
-8.83429601435259

> <r_i_glide_evdw>
-37.9975128173828

> <r_i_glide_ecoul>
-1.303302526474

> <r_i_glide_energy>
-39.3008153438568

> <r_i_glide_einternal>
1.2950404882431

> <r_i_glide_emodel>
-58.31938645022

> <i_i_glide_confnum>
15

> <i_i_glide_posenum>
172

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
46013797

> <s_rge_R1_s_m_title>
46013797

> <s_rge_R1_s_m_entry_id>
16049

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.87

> <s_rge_R1_s_m_smiles>
[*]c(n1)oc(C)c1C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
33

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
87

> <r_rge_R1_r_sd_MW>
97.1152

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.03

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.1102

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1c(C)ocn1

> <i_rge_R1_i_sd_canvasUID>
35

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1c(C)ocn1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
ca1be63ea2abf7265099f8511070658f71690296f2f1410a94583dfb

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-43.4718288353324

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.70486487520611

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.55633064285485

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00378508904964292

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.0472660706819

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
26.9557852627577

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.2280287059057

> <r_psp_Lig_Strain_Energy>
8.31533352085027

> <r_psp_Lig_Strain_Coulomb>
-0.553563935585252

> <r_psp_Lig_Strain_Covalent>
5.55653151096648

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0452116186829157

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.194458479339957

> <r_psp_Lig_Strain_vdW>
3.07269584744616

> <r_psp_Ligand_Energy>
10.2369664307749

> <r_psp_Ligand_Coulomb>
-13.5137133254702

> <r_psp_Ligand_Covalent>
25.5384100722449

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.29289671244037

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.5925370866726

> <r_psp_Ligand_vdW>
10.0977034831132

> <r_psp_Complex_Energy>
-34128.4859031384

> <r_psp_Complex_Coulomb>
-26478.1343921437

> <r_psp_Complex_Covalent>
4421.50126653651

> <r_psp_Complex_Hbond>
-550.101390172231

> <r_psp_Complex_Lipo>
-2175.8647951206

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.1885321865

> <r_psp_Complex_vdW>
-4059.44552606428

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-51.7871623561296

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.15130093965854

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00378508904941555

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.0924776893598

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
26.7613267834195

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.3007245533563

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.7388731534133

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.60830973011995

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.3041261795589

> <r_i_glide_lipo>
-5.28008644494841

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.12283664340915

> <r_i_glide_erotb>
0.663998093845211

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
515

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   337.421

> <r_qp_dipole>
     5.499

> <r_qp_SASA>
   660.404

> <r_qp_FOSA>
   408.690

> <r_qp_FISA>
    58.001

> <r_qp_PISA>
   193.714

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1145.549

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0263971

> <r_qp_ACxDN^.5/SA>
   0.0096365

> <r_qp_glob>
   0.8017353

> <r_qp_QPpolrz>
    40.257

> <r_qp_QPlogPC16>
    11.088

> <r_qp_QPlogPoct>
    18.510

> <r_qp_QPlogPw>
     9.941

> <r_qp_QPlogPo/w>
     4.230

> <r_qp_QPlogS>
    -6.173

> <r_qp_CIQPlogS>
    -5.012

> <r_qp_QPlogHERG>
    -5.664

> <r_qp_QPPCaco>
  2791.771

> <r_qp_QPlogBB>
    -0.159

> <r_qp_QPPMDCK>
  1500.698

> <r_qp_QPlogKp>
    -1.714

> <r_qp_IP(eV)>
     8.238

> <r_qp_EA(eV)>
     0.620

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.703

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    66.554

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0040180157204624

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,46014186
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.3260   -1.7259   -0.1674 C   0  0  0  0  0  0
   -2.2629   -0.8178   -0.1089 C   0  0  0  0  0  0
   -0.8993   -1.2313   -0.1145 C   0  0  0  0  0  0
   -0.6214   -2.6087   -0.1958 C   0  0  0  0  0  0
   -1.6781   -3.5150   -0.2564 C   0  0  0  0  0  0
   -2.9998   -3.0797   -0.2406 C   0  0  0  0  0  0
   -0.0964   -0.0327   -0.0340 C   0  0  0  0  0  0
   -0.9731    1.0607   -0.0132 C   0  0  0  0  0  0
   -2.2572    0.5566   -0.0363 N   0  0  0  0  0  0
   -0.6810    2.4699    0.1469 C   0  0  0  0  0  0
   -1.6394    3.3032   -0.3063 N   0  0  0  0  0  0
    0.3766    2.8516    0.6504 O   0  0  0  0  0  0
   -1.5977    4.7659   -0.2490 C   0  0  0  0  0  0
   -2.5619    5.4386   -1.2562 C   0  0  0  0  0  0
   -2.5512    6.9788   -1.1920 C   0  0  0  0  0  0
   -2.7517    7.5035    0.2389 C   0  0  0  0  0  0
   -1.7102    6.9094    1.2005 C   0  0  0  0  0  0
   -1.7031    5.3681    1.1779 C   0  0  0  0  0  0
   -4.3565   -1.4025   -0.1593 H   0  0  0  0  0  0
    0.3962   -2.9694   -0.2124 H   0  0  0  0  0  0
   -1.4685   -4.5730   -0.3171 H   0  0  0  0  0  0
   -3.7937   -3.8107   -0.2891 H   0  0  0  0  0  0
   -3.0652    1.1605    0.0040 H   0  0  0  0  0  0
   -2.4957    2.9013   -0.6576 H   0  0  0  0  0  0
   -0.6036    5.0530   -0.6022 H   0  0  0  0  0  0
   -2.3263    5.1199   -2.2730 H   0  0  0  0  0  0
   -3.5796    5.1045   -1.0471 H   0  0  0  0  0  0
   -1.6023    7.3494   -1.5831 H   0  0  0  0  0  0
   -3.3250    7.3821   -1.8463 H   0  0  0  0  0  0
   -2.6873    8.5921    0.2480 H   0  0  0  0  0  0
   -3.7560    7.2541    0.5852 H   0  0  0  0  0  0
   -0.7189    7.2777    0.9314 H   0  0  0  0  0  0
   -1.8984    7.2633    2.2150 H   0  0  0  0  0  0
   -2.6301    5.0219    1.6375 H   0  0  0  0  0  0
   -0.8870    5.0087    1.8061 H   0  0  0  0  0  0
    1.7872   -0.8738    2.1219 C   0  0  0  0  0  0
    2.0232   -0.9688    0.6826 N   0  0  0  0  0  0
    1.2997   -0.0206   -0.0330 N   0  0  0  0  0  0
    2.0751    0.5334   -0.9911 C   0  0  0  0  0  0
    1.7379    1.3243   -1.8729 O   0  0  0  0  0  0
    3.3875   -0.0260   -0.7707 C   0  0  0  0  0  0
    3.3258   -0.8986    0.2458 C   0  0  0  0  0  0
    2.3908   -1.6091    2.6552 H   0  0  0  0  0  0
    0.7428   -1.0729    2.3654 H   0  0  0  0  0  0
    2.0478    0.1160    2.5008 H   0  0  0  0  0  0
    4.2674    0.2175   -1.3473 H   0  0  0  0  0  0
    4.1022   -1.5046    0.6904 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 39 41  1  0  0  0
 41 42  2  0  0  0
 41 46  1  0  0  0
 42 47  1  0  0  0
M  END
> <s_m_entry_id>
7244

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34109.1996506273

> <r_psp_Prime_Solv_GB>
-5193.97733003312

> <r_psp_Prime_Coulomb>
-26471.5735077077

> <r_psp_Prime_vdW>
-4046.58815571999

> <r_psp_Prime_Covalent>
4422.81617576954

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.50011413112

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.1241795473

> <r_psp_Prime_Packing>
-55.8446476973062

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.978005022937

> <r_psp_Prime_Bond_SGB>
49983.6515595752

> <r_psp_Prime_Angle_Covalent>
2226.02832338572

> <r_psp_Prime_Angle_SGB>
-21653.2116662625

> <r_psp_Prime_Torsion_Covalent>
1728.80984736088

> <r_psp_Prime_NB14_LJ>
4238.97264980228

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25609.5043428623

> <r_psp_Prime_NB14_SGB>
-15641.8534072772

> <r_psp_Prime_NBShort_LJ>
-7870.48916873056

> <r_psp_Prime_NBShort_Lipo>
-2173.50011413112

> <r_psp_Prime_NBShort_Elec>
-53096.9752294539

> <r_psp_Prime_NBShort_SGB>
18036.4815695063

> <r_psp_Prime_NBLong_LJ>
-415.071636791708

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1015.89737888392

> <r_psp_Prime_NBLong_SGB>
-1168.82502926272

> <r_psp_Prime_Self_SGB>
-34750.2203563122

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
168

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1uKG4zW0NIM10pYyg9TylbY0hdW2NIXTMpYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
2.93699052392604e-006

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
37.326454

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,46014186-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
110

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.99670878049745

> <r_i_glide_ligand_efficiency>
-0.359868351219898

> <r_i_glide_ligand_efficiency_sa>
-1.05226144125937

> <r_i_glide_ligand_efficiency_ln>
-2.13248959058389

> <r_i_glide_gscore>
-8.99670878049745

> <r_i_glide_evdw>
-39.4200172424316

> <r_i_glide_ecoul>
-0.851627230644226

> <r_i_glide_energy>
-40.2716444730759

> <r_i_glide_einternal>
0.268079817295074

> <r_i_glide_emodel>
-57.207447479045

> <i_i_glide_confnum>
34

> <i_i_glide_posenum>
171

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
46014186

> <s_rge_R1_s_m_title>
46014186

> <s_rge_R1_s_m_entry_id>
16051

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.88

> <s_rge_R1_s_m_smiles>
[*]n1n(C)ccc1=O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
34

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
88

> <r_rge_R1_r_sd_MW>
98.1032

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
37.79

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.2939

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cn([nH]1)ccc1=O

> <i_rge_R1_i_sd_canvasUID>
36

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cn([nH]1)ccc1=O

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
8e275107c29f5cec4497b2a332437f892c766bdc4fabe6a62c728fd3

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-32.7296448621637

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.06780122694181

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.7583671707207

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0265744641188803

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.3657367454443

> <r_psp_MMGBSA_dG_Bind_Packing>
-5.27009729722749e-006

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
21.1442165909548

> <r_psp_MMGBSA_dG_Bind_vdW>
-35.1721109171526

> <r_psp_Lig_Strain_Energy>
7.80194594739152

> <r_psp_Lig_Strain_Coulomb>
1.38115961018813

> <r_psp_Lig_Strain_Covalent>
5.75856803883158

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.190327349430912

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.661168333124223

> <r_psp_Lig_Strain_vdW>
1.51371398092693

> <r_psp_Ligand_Energy>
18.7810349686194

> <r_psp_Ligand_Coulomb>
-9.58989253776532

> <r_psp_Ligand_Covalent>
26.6512827774122

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.60974504819728

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-8.56976626148268

> <r_psp_Ligand_vdW>
11.8991560386525

> <r_psp_Complex_Energy>
-34109.1996506273

> <r_psp_Complex_Coulomb>
-26471.5735077077

> <r_psp_Complex_Covalent>
4422.81617576954

> <r_psp_Complex_Hbond>
-550.1241795473

> <r_psp_Complex_Lipo>
-2173.50011413112

> <r_psp_Complex_Packing>
-55.8446476973062

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5193.97733003312

> <r_psp_Complex_vdW>
-4046.58815571999

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-40.5315908095072

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.44896083716958

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0265744641186529

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.1754093960085

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-5.27009734696549e-006

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
21.8053849240805

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-36.6858248980839

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.30918579448655

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.96377869172982

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-7.75790666064133

> <r_i_glide_lipo>
-4.72580950680037

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.83272157203704

> <r_i_glide_erotb>
0.660567245058171

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
316

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   338.408

> <r_qp_dipole>
     6.857

> <r_qp_SASA>
   633.566

> <r_qp_FOSA>
   304.037

> <r_qp_FISA>
    83.471

> <r_qp_PISA>
   246.059

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1107.714

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     7.000

> <r_qp_dip^2/V>
   0.0424425

> <r_qp_ACxDN^.5/SA>
   0.0156250

> <r_qp_glob>
   0.8171933

> <r_qp_QPpolrz>
    39.242

> <r_qp_QPlogPC16>
    11.265

> <r_qp_QPlogPoct>
    19.987

> <r_qp_QPlogPw>
    12.868

> <r_qp_QPlogPo/w>
     2.917

> <r_qp_QPlogS>
    -4.991

> <r_qp_CIQPlogS>
    -4.129

> <r_qp_QPlogHERG>
    -5.663

> <r_qp_QPPCaco>
  1600.843

> <r_qp_QPlogBB>
    -0.390

> <r_qp_QPPMDCK>
   822.672

> <r_qp_QPlogKp>
    -1.999

> <r_qp_IP(eV)>
     8.256

> <r_qp_EA(eV)>
     0.578

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.184

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    80.055

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0346123217752487

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,46014186
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.3004    1.6294    0.6138 C   0  0  0  0  0  0
   -2.2843    0.6782    0.4700 C   0  0  0  0  0  0
   -0.9297    1.0350    0.2195 C   0  0  0  0  0  0
   -0.6069    2.3992    0.1148 C   0  0  0  0  0  0
   -1.6157    3.3504    0.2564 C   0  0  0  0  0  0
   -2.9324    2.9701    0.5000 C   0  0  0  0  0  0
   -0.1634   -0.1818    0.1328 C   0  0  0  0  0  0
   -1.0651   -1.2372    0.3177 C   0  0  0  0  0  0
   -2.3162   -0.6941    0.5300 N   0  0  0  0  0  0
   -0.7935   -2.6619    0.3591 C   0  0  0  0  0  0
   -1.8846   -3.4553    0.3406 N   0  0  0  0  0  0
    0.3582   -3.0956    0.4130 O   0  0  0  0  0  0
   -1.8786   -4.9197    0.3498 C   0  0  0  0  0  0
   -3.2263   -5.5251    0.8120 C   0  0  0  0  0  0
   -3.2505   -7.0664    0.8004 C   0  0  0  0  0  0
   -2.7926   -7.6448   -0.5480 C   0  0  0  0  0  0
   -1.4013   -7.1188   -0.9351 C   0  0  0  0  0  0
   -1.3401   -5.5787   -0.9488 C   0  0  0  0  0  0
   -4.3258    1.3483    0.8045 H   0  0  0  0  0  0
    0.4096    2.7131   -0.0719 H   0  0  0  0  0  0
   -1.3728    4.3999    0.1761 H   0  0  0  0  0  0
   -3.6888    3.7343    0.6044 H   0  0  0  0  0  0
   -3.1252   -1.2717    0.7059 H   0  0  0  0  0  0
   -2.7856   -3.0226    0.2029 H   0  0  0  0  0  0
   -1.1747   -5.2155    1.1321 H   0  0  0  0  0  0
   -3.4762   -5.1690    1.8126 H   0  0  0  0  0  0
   -4.0165   -5.1756    0.1453 H   0  0  0  0  0  0
   -2.6032   -7.4439    1.5936 H   0  0  0  0  0  0
   -4.2543   -7.4226    1.0348 H   0  0  0  0  0  0
   -2.7778   -8.7343   -0.4995 H   0  0  0  0  0  0
   -3.5133   -7.3830   -1.3243 H   0  0  0  0  0  0
   -0.6614   -7.5021   -0.2307 H   0  0  0  0  0  0
   -1.1168   -7.5088   -1.9132 H   0  0  0  0  0  0
   -1.9353   -5.2278   -1.7932 H   0  0  0  0  0  0
   -0.3119   -5.2679   -1.1374 H   0  0  0  0  0  0
    1.3367   -0.2423   -0.1100 C   0  0  0  0  0  0
    2.0843   -0.3592    1.1411 N   0  0  0  0  0  0
    3.3921   -0.6867    0.8966 N   0  0  0  0  0  0
    4.2556    0.0011    1.6494 C   0  0  0  0  0  0
    5.4749   -0.1406    1.7064 O   0  0  0  0  0  0
    3.4110    0.9219    2.3721 C   0  0  0  0  0  0
    2.1311    0.7038    2.0211 C   0  0  0  0  0  0
    1.5655   -1.0997   -0.7457 H   0  0  0  0  0  0
    1.6827    0.6315   -0.6653 H   0  0  0  0  0  0
    3.7611    1.6606    3.0773 H   0  0  0  0  0  0
    1.2293    1.2009    2.3484 H   0  0  0  0  0  0
    3.5327   -1.5181    0.3413 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 37  1  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 38 47  1  0  0  0
 39 41  1  0  0  0
 39 40  2  0  0  0
 41 45  1  0  0  0
 41 42  2  0  0  0
 42 46  1  0  0  0
M  END
> <s_m_entry_id>
7116

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34133.9217497457

> <r_psp_Prime_Solv_GB>
-5196.37665933607

> <r_psp_Prime_Coulomb>
-26473.5724791332

> <r_psp_Prime_vdW>
-4060.63520984844

> <r_psp_Prime_Covalent>
4413.02928094849

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2169.96670791628

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.147440472623

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.297011877263

> <r_psp_Prime_Bond_SGB>
49976.4773195925

> <r_psp_Prime_Angle_Covalent>
2225.25061123885

> <r_psp_Prime_Angle_SGB>
-21657.1305500114

> <r_psp_Prime_Torsion_Covalent>
1720.48165783238

> <r_psp_Prime_NB14_LJ>
4238.87715839914

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25565.0334435272

> <r_psp_Prime_NB14_SGB>
-15619.7329737548

> <r_psp_Prime_NBShort_LJ>
-7884.17159745716

> <r_psp_Prime_NBShort_Lipo>
-2169.96670791628

> <r_psp_Prime_NBShort_Elec>
-53060.1976480758

> <r_psp_Prime_NBShort_SGB>
18018.6393452895

> <r_psp_Prime_NBLong_LJ>
-415.340770790421

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1021.59172541536

> <r_psp_Prime_NBLong_SGB>
-1168.21148800541

> <r_psp_Prime_Self_SGB>
-34746.4183124464

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
40

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdYyg9TylbbkhdbjFbQ0gyXWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0516

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0516

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
5.69948786074266e-006

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
28.534977

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,46014186-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
109

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.35302603632739

> <r_i_glide_ligand_efficiency>
-0.334121041453096

> <r_i_glide_ligand_efficiency_sa>
-0.976975850870753

> <r_i_glide_ligand_efficiency_ln>
-1.97991749060032

> <r_i_glide_gscore>
-8.35302603632739

> <r_i_glide_evdw>
-47.1112060546875

> <r_i_glide_ecoul>
-0.941460907459259

> <r_i_glide_energy>
-48.0526669621468

> <r_i_glide_einternal>
1.92352378368378

> <r_i_glide_emodel>
-69.3073526206013

> <i_i_glide_confnum>
52

> <i_i_glide_posenum>
376

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
46014186

> <s_rge_R1_s_m_title>
46014186

> <s_rge_R1_s_m_entry_id>
16050

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.88

> <s_rge_R1_s_m_smiles>
[*]Cn([nH]1)ccc1=O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
34

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
88

> <r_rge_R1_r_sd_MW>
98.1032

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
37.79

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.2939

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cn([nH]1)ccc1=O

> <i_rge_R1_i_sd_canvasUID>
36

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cn([nH]1)ccc1=O

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
656befca28f3591b819082778cafc324d766a94c024af9688fab99a7

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-35.7380590842586

> <r_psp_MMGBSA_dG_Bind_Coulomb>
4.7705227111328

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.19025838528796

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0498353894416823

> <r_psp_MMGBSA_dG_Bind_Lipo>
-18.1346750244365

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
24.0477429257071

> <r_psp_MMGBSA_dG_Bind_vdW>
-48.5620726924276

> <r_psp_Lig_Strain_Energy>
3.83139134764605

> <r_psp_Lig_Strain_Coulomb>
-0.257436698966437

> <r_psp_Lig_Strain_Covalent>
2.19045925340073

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0293506264883656

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.14775258018193

> <r_psp_Lig_Strain_vdW>
1.72126558654147

> <r_psp_Ligand_Energy>
-2.93264992760609

> <r_psp_Ligand_Coulomb>
-19.4271879013334

> <r_psp_Ligand_Covalent>
20.4324967417955

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.30740055436111

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-13.872621899188

> <r_psp_Ligand_vdW>
11.242063685481

> <r_psp_Complex_Energy>
-34133.9217497457

> <r_psp_Complex_Coulomb>
-26473.5724791332

> <r_psp_Complex_Covalent>
4413.02928094849

> <r_psp_Complex_Hbond>
-550.147440472623

> <r_psp_Complex_Lipo>
-2169.96670791628

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5196.37665933607

> <r_psp_Complex_vdW>
-4060.63520984844

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-39.5694504318526

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
5.02795941006116

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0498353894414549

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-18.1640256509199

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
23.8999903455269

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.2833382789736

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.42952236337034

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.14428354505551

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.47099098617699

> <r_i_glide_lipo>
-3.95642555412381

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.72553009967303

> <r_i_glide_erotb>
0.825709056322713

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1305

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   338.408

> <r_qp_dipole>
    13.495

> <r_qp_SASA>
   644.663

> <r_qp_FOSA>
   271.146

> <r_qp_FISA>
   139.461

> <r_qp_PISA>
   234.057

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1111.855

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     7.000

> <r_qp_dip^2/V>
   0.1637925

> <r_qp_ACxDN^.5/SA>
   0.0188073

> <r_qp_glob>
   0.8051270

> <r_qp_QPpolrz>
    38.009

> <r_qp_QPlogPC16>
    11.842

> <r_qp_QPlogPoct>
    22.818

> <r_qp_QPlogPw>
    14.218

> <r_qp_QPlogPo/w>
     2.383

> <r_qp_QPlogS>
    -4.792

> <r_qp_CIQPlogS>
    -4.084

> <r_qp_QPlogHERG>
    -5.801

> <r_qp_QPPCaco>
   471.406

> <r_qp_QPlogBB>
    -1.112

> <r_qp_QPPMDCK>
   219.447

> <r_qp_QPlogKp>
    -2.881

> <r_qp_IP(eV)>
     8.612

> <r_qp_EA(eV)>
     0.830

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.065

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    88.749

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    98.357

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00717616013122821

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,46014186
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.2918   -1.6862    0.1533 C   0  0  0  0  0  0
   -2.2328   -0.7744    0.0774 C   0  0  0  0  0  0
   -0.8685   -1.1820    0.0448 C   0  0  0  0  0  0
   -0.5850   -2.5591    0.1060 C   0  0  0  0  0  0
   -1.6365   -3.4701    0.1857 C   0  0  0  0  0  0
   -2.9596   -3.0395    0.2070 C   0  0  0  0  0  0
   -0.0666    0.0166   -0.0427 C   0  0  0  0  0  0
   -0.9488    1.1072   -0.0289 C   0  0  0  0  0  0
   -2.2312    0.5994    0.0185 N   0  0  0  0  0  0
   -0.6712    2.5244   -0.1634 C   0  0  0  0  0  0
   -1.6427    3.3389    0.2976 N   0  0  0  0  0  0
    0.3831    2.9322   -0.6526 O   0  0  0  0  0  0
   -1.6236    4.8030    0.2608 C   0  0  0  0  0  0
   -1.7319    5.4243   -1.1577 C   0  0  0  0  0  0
   -1.7641    6.9658   -1.1589 C   0  0  0  0  0  0
   -2.8185    7.5297   -0.1931 C   0  0  0  0  0  0
   -2.6152    6.9874    1.2308 C   0  0  0  0  0  0
   -2.6034    5.4464    1.2721 C   0  0  0  0  0  0
   -4.3231   -1.3660    0.1729 H   0  0  0  0  0  0
    0.4340   -2.9159    0.0925 H   0  0  0  0  0  0
   -1.4212   -4.5277    0.2312 H   0  0  0  0  0  0
   -3.7497   -3.7739    0.2678 H   0  0  0  0  0  0
   -3.0415    1.2017    0.0045 H   0  0  0  0  0  0
   -2.4968    2.9198    0.6345 H   0  0  0  0  0  0
   -0.6361    5.1010    0.6236 H   0  0  0  0  0  0
   -0.9066    5.0876   -1.7864 H   0  0  0  0  0  0
   -2.6510    5.0698   -1.6269 H   0  0  0  0  0  0
   -0.7801    7.3463   -0.8804 H   0  0  0  0  0  0
   -1.9538    7.3313   -2.1688 H   0  0  0  0  0  0
   -2.7710    8.6194   -0.1864 H   0  0  0  0  0  0
   -3.8176    7.2701   -0.5468 H   0  0  0  0  0  0
   -1.6733    7.3662    1.6308 H   0  0  0  0  0  0
   -3.3978    7.3691    1.8879 H   0  0  0  0  0  0
   -3.6148    5.1007    1.0520 H   0  0  0  0  0  0
   -2.3701    5.1162    2.2856 H   0  0  0  0  0  0
    4.5188    0.2507    1.2319 C   0  0  0  0  0  0
    3.5122    0.5624    0.2273 N   0  0  0  0  0  0
    3.4312   -0.4389   -0.7084 N   0  0  0  0  0  0
    2.1739   -0.7676   -1.0234 C   0  0  0  0  0  0
    1.8063   -1.5567   -1.8923 O   0  0  0  0  0  0
    1.3962    0.0432   -0.1086 C   0  0  0  0  0  0
    2.2186    0.8038    0.6374 C   0  0  0  0  0  0
    4.5894    1.0613    1.9580 H   0  0  0  0  0  0
    5.5019    0.1299    0.7747 H   0  0  0  0  0  0
    4.2717   -0.6648    1.7723 H   0  0  0  0  0  0
    1.9970    1.5191    1.4163 H   0  0  0  0  0  0
    4.2969   -0.6630   -1.1767 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 37  1  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 38 47  1  0  0  0
 39 41  1  0  0  0
 39 40  2  0  0  0
 41 42  2  0  0  0
 42 46  1  0  0  0
M  END
> <s_m_entry_id>
7125

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34122.4087384474

> <r_psp_Prime_Solv_GB>
-5190.71740076918

> <r_psp_Prime_Coulomb>
-26470.2999820342

> <r_psp_Prime_vdW>
-4062.84696835728

> <r_psp_Prime_Covalent>
4422.304072464

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2174.40493859229

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.190987170897

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.665564506227

> <r_psp_Prime_Bond_SGB>
49976.3326032685

> <r_psp_Prime_Angle_Covalent>
2227.25441493898

> <r_psp_Prime_Angle_SGB>
-21650.8390935557

> <r_psp_Prime_Torsion_Covalent>
1727.38409301879

> <r_psp_Prime_NB14_LJ>
4236.77462613275

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25573.8420183356

> <r_psp_Prime_NB14_SGB>
-15630.8071506875

> <r_psp_Prime_NBShort_LJ>
-7884.44299253881

> <r_psp_Prime_NBShort_Lipo>
-2174.40493859229

> <r_psp_Prime_NBShort_Elec>
-53061.1605811671

> <r_psp_Prime_NBShort_SGB>
18027.9426036763

> <r_psp_Prime_NBLong_LJ>
-415.178601951216

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.01858079741

> <r_psp_Prime_NBLong_SGB>
-1166.81978453675

> <r_psp_Prime_Self_SGB>
-34746.526578934

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
49

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKFtjSF0zKWMoPU8pW25IXW4zW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0703

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0703

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
2.93699052392604e-006

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
33.817915

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,46014186-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
111

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-9.00779030748663

> <r_i_glide_ligand_efficiency>
-0.360311612299465

> <r_i_glide_ligand_efficiency_sa>
-1.05355754451729

> <r_i_glide_ligand_efficiency_ln>
-2.13511624456689

> <r_i_glide_gscore>
-9.00779030748663

> <r_i_glide_evdw>
-40.6937446594238

> <r_i_glide_ecoul>
-2.2796618938446

> <r_i_glide_energy>
-42.9734065532684

> <r_i_glide_einternal>
6.24281024932861

> <r_i_glide_emodel>
-59.4209914535207

> <i_i_glide_confnum>
44

> <i_i_glide_posenum>
267

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
46014186

> <s_rge_R1_s_m_title>
46014186

> <s_rge_R1_s_m_entry_id>
16052

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.88

> <s_rge_R1_s_m_smiles>
[*]c1c(=O)[nH]n(C)c1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
34

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
88

> <r_rge_R1_r_sd_MW>
98.1032

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
37.79

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.2939

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cn([nH]1)ccc1=O

> <i_rge_R1_i_sd_canvasUID>
36

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cn([nH]1)ccc1=O

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
6970d42627e185fdbfbcbced20782759e25e225d9f8229cc6a647739

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-41.8062579317484

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-7.34403740685593

> <r_psp_MMGBSA_dG_Bind_Covalent>
8.77245921973281

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0933820877162361

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.2215442565885

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
29.6896485634488

> <r_psp_MMGBSA_dG_Bind_vdW>
-50.6094019636798

> <r_psp_Lig_Strain_Energy>
7.92154929507495

> <r_psp_Lig_Strain_Coulomb>
1.64463450915799

> <r_psp_Lig_Strain_Covalent>
8.77266008784451

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.197556205297541

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.5575448363704

> <r_psp_Lig_Strain_vdW>
-1.13575667085464

> <r_psp_Ligand_Energy>
14.6485602181675

> <r_psp_Ligand_Coulomb>
-4.04013068431949

> <r_psp_Ligand_Covalent>
23.1250874228602

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.65876199822166

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-13.8552689700421

> <r_psp_Ligand_vdW>
11.0776344478906

> <r_psp_Complex_Energy>
-34122.4087384474

> <r_psp_Complex_Coulomb>
-26470.2999820342

> <r_psp_Complex_Covalent>
4422.304072464

> <r_psp_Complex_Hbond>
-550.190987170897

> <r_psp_Complex_Lipo>
-2174.40493859229

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.71740076918

> <r_psp_Complex_vdW>
-4062.84696835728

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.7278072267654

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-8.98867191605314

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0933820877160088

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.419100461881

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
31.2471933998213

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.47364529283

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.67225031726994

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.5083754759049

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.90933596227721

> <r_i_glide_lipo>
-4.83688964472364

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.45483139077328

> <r_i_glide_erotb>
0.660567245058171

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
309

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   338.408

> <r_qp_dipole>
     7.241

> <r_qp_SASA>
   641.624

> <r_qp_FOSA>
   326.033

> <r_qp_FISA>
   124.556

> <r_qp_PISA>
   191.034

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1112.228

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     7.000

> <r_qp_dip^2/V>
   0.0471398

> <r_qp_ACxDN^.5/SA>
   0.0188964

> <r_qp_glob>
   0.8091219

> <r_qp_QPpolrz>
    38.898

> <r_qp_QPlogPC16>
    11.436

> <r_qp_QPlogPoct>
    21.469

> <r_qp_QPlogPw>
    14.258

> <r_qp_QPlogPo/w>
     2.442

> <r_qp_QPlogS>
    -5.069

> <r_qp_CIQPlogS>
    -4.084

> <r_qp_QPlogHERG>
    -5.532

> <r_qp_QPPCaco>
   652.735

> <r_qp_QPlogBB>
    -0.825

> <r_qp_QPPMDCK>
   311.962

> <r_qp_QPlogKp>
    -2.950

> <r_qp_IP(eV)>
     8.088

> <r_qp_EA(eV)>
     0.433

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.155

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    91.625

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    94.601

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00323671089905798

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,46014186
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.2701    1.7104   -0.0609 C   0  0  0  0  0  0
   -2.2186    0.7892    0.0012 C   0  0  0  0  0  0
   -0.8493    1.1834    0.0027 C   0  0  0  0  0  0
   -0.5549    2.5579   -0.0713 C   0  0  0  0  0  0
   -1.5994    3.4782   -0.1346 C   0  0  0  0  0  0
   -2.9264    3.0600   -0.1278 C   0  0  0  0  0  0
   -0.0560   -0.0216    0.0722 C   0  0  0  0  0  0
   -0.9525   -1.1009    0.1169 C   0  0  0  0  0  0
   -2.2302   -0.5834    0.0771 N   0  0  0  0  0  0
   -0.6962   -2.5131    0.3041 C   0  0  0  0  0  0
   -1.6080   -3.3287   -0.2622 N   0  0  0  0  0  0
    0.2936   -2.9137    0.9178 O   0  0  0  0  0  0
   -1.5865   -4.7922   -0.2228 C   0  0  0  0  0  0
   -1.8819   -5.4140    1.1684 C   0  0  0  0  0  0
   -1.9031   -6.9555    1.1644 C   0  0  0  0  0  0
   -2.8142   -7.5249    0.0649 C   0  0  0  0  0  0
   -2.4246   -6.9793   -1.3184 C   0  0  0  0  0  0
   -2.4181   -5.4385   -1.3569 C   0  0  0  0  0  0
   -4.3048    1.4000   -0.0579 H   0  0  0  0  0  0
    0.4660    2.9081   -0.0874 H   0  0  0  0  0  0
   -1.3755    4.5335   -0.1920 H   0  0  0  0  0  0
   -3.7106    3.8012   -0.1776 H   0  0  0  0  0  0
   -3.0456   -1.1769    0.1229 H   0  0  0  0  0  0
   -2.4197   -2.9118   -0.6937 H   0  0  0  0  0  0
   -0.5581   -5.0859   -0.4503 H   0  0  0  0  0  0
   -1.1519   -5.0715    1.9030 H   0  0  0  0  0  0
   -2.8584   -5.0657    1.5085 H   0  0  0  0  0  0
   -0.8879   -7.3286    1.0202 H   0  0  0  0  0  0
   -2.2241   -7.3242    2.1396 H   0  0  0  0  0  0
   -2.7582   -8.6141    0.0635 H   0  0  0  0  0  0
   -3.8536   -7.2718    0.2806 H   0  0  0  0  0  0
   -1.4344   -7.3507   -1.5870 H   0  0  0  0  0  0
   -3.1079   -7.3656   -2.0758 H   0  0  0  0  0  0
   -3.4517   -5.0985   -1.2736 H   0  0  0  0  0  0
   -2.0529   -5.1048   -2.3293 H   0  0  0  0  0  0
    1.9292   -1.3179   -1.9192 C   0  0  0  0  0  0
    2.1484   -1.0245   -0.5062 N   0  0  0  0  0  0
    3.4564   -0.6689   -0.3029 N   0  0  0  0  0  0
    3.6021    0.4310    0.4438 C   0  0  0  0  0  0
    4.6539    0.9413    0.8217 O   0  0  0  0  0  0
    2.2445    0.8538    0.6930 C   0  0  0  0  0  0
    1.4109   -0.0355    0.1214 C   0  0  0  0  0  0
    0.8981   -1.6261   -2.0925 H   0  0  0  0  0  0
    2.5728   -2.1338   -2.2514 H   0  0  0  0  0  0
    2.1263   -0.4438   -2.5422 H   0  0  0  0  0  0
    1.9643    1.7318    1.2551 H   0  0  0  0  0  0
    4.1406   -1.3430   -0.6134 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 37  1  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 38 47  1  0  0  0
 39 41  1  0  0  0
 39 40  2  0  0  0
 41 46  1  0  0  0
 41 42  2  0  0  0
M  END
> <s_m_entry_id>
7124

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34152.4581282994

> <r_psp_Prime_Solv_GB>
-5193.89420816229

> <r_psp_Prime_Coulomb>
-26498.8692238376

> <r_psp_Prime_vdW>
-4063.99094021384

> <r_psp_Prime_Covalent>
4422.34514812264

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2171.66163079859

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.134739422261

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.980829303118

> <r_psp_Prime_Bond_SGB>
49990.2174873655

> <r_psp_Prime_Angle_Covalent>
2224.25711129954

> <r_psp_Prime_Angle_SGB>
-21668.4093848701

> <r_psp_Prime_Torsion_Covalent>
1731.10720751998

> <r_psp_Prime_NB14_LJ>
4237.7135047864

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25522.9568917814

> <r_psp_Prime_NB14_SGB>
-15615.0793309602

> <r_psp_Prime_NBShort_LJ>
-7886.4422828129

> <r_psp_Prime_NBShort_Lipo>
-2171.66163079859

> <r_psp_Prime_NBShort_Elec>
-53040.9037120007

> <r_psp_Prime_NBShort_SGB>
18022.6308825747

> <r_psp_Prime_NBLong_LJ>
-415.262162187346

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.07759638184

> <r_psp_Prime_NBLong_SGB>
-1167.49639782692

> <r_psp_Prime_Self_SGB>
-34755.7574644454

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
48

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11uMVtuSF1jKD1PKVtjSF1jMS1jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0495

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0495

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
3.61973348433364e-006

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
30.120776

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,46014186-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
112

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.4153617857026

> <r_i_glide_ligand_efficiency>
-0.336614471428104

> <r_i_glide_ligand_efficiency_sa>
-0.984266684338847

> <r_i_glide_ligand_efficiency_ln>
-1.99469293125391

> <r_i_glide_gscore>
-8.4153617857026

> <r_i_glide_evdw>
-41.6992073059082

> <r_i_glide_ecoul>
-1.45541775226593

> <r_i_glide_energy>
-43.1546250581741

> <r_i_glide_einternal>
5.55460166931152

> <r_i_glide_emodel>
-59.4285870460241

> <i_i_glide_confnum>
43

> <i_i_glide_posenum>
119

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
46014186

> <s_rge_R1_s_m_title>
46014186

> <s_rge_R1_s_m_entry_id>
16053

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.88

> <s_rge_R1_s_m_smiles>
[*]c1cc(=O)[nH]n1C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
34

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
88

> <r_rge_R1_r_sd_MW>
98.1032

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
37.79

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.2939

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cn([nH]1)ccc1=O

> <i_rge_R1_i_sd_canvasUID>
36

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cn([nH]1)ccc1=O

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
e360903b75199b696a4abd62a6bd82fede5e759fcd0943e568269d67

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-42.0336552445733

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.10645987228781

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.28955818203394

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0371343390797847

> <r_psp_MMGBSA_dG_Bind_Lipo>
-19.6809022514535

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
29.2523459320992

> <r_psp_MMGBSA_dG_Bind_vdW>
-50.7510628957984

> <r_psp_Lig_Strain_Energy>
5.94294807563747

> <r_psp_Lig_Strain_Coulomb>
-0.6830426851295

> <r_psp_Lig_Strain_Covalent>
5.28975905014799

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.00384450075183729

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.381971679769691

> <r_psp_Lig_Strain_vdW>
0.950415530097462

> <r_psp_Ligand_Energy>
-15.1734323210785

> <r_psp_Ligand_Coulomb>
-33.8469500222679

> <r_psp_Ligand_Covalent>
26.6490641192002

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.45609620965524

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-16.5947737318012

> <r_psp_Ligand_vdW>
10.0753235234457

> <r_psp_Complex_Energy>
-34152.4581282994

> <r_psp_Complex_Coulomb>
-26498.8692238376

> <r_psp_Complex_Covalent>
4422.34514812264

> <r_psp_Complex_Hbond>
-550.134739422261

> <r_psp_Complex_Lipo>
-2171.66163079859

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5193.89420816229

> <r_psp_Complex_vdW>
-4063.99094021384

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-47.9766033201595

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.42341718719763

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0371343390795573

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-19.6847467522002

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.8703742523312

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-51.7014784259004

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.68134620978293

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.5220193146744

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.96323593996428

> <r_i_glide_lipo>
-4.20821133576676

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.56444466685871

> <r_i_glide_erotb>
0.660567245058171

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1206

> <i_qp_#stars>
2

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   338.408

> <r_qp_dipole>
    12.851

> <r_qp_SASA>
   621.804

> <r_qp_FOSA>
   299.712

> <r_qp_FISA>
   138.672

> <r_qp_PISA>
   183.420

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1095.698

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     6.500

> <r_qp_dip^2/V>
   0.1507237

> <r_qp_ACxDN^.5/SA>
   0.0181059

> <r_qp_glob>
   0.8266190

> <r_qp_QPpolrz>
    38.163

> <r_qp_QPlogPC16>
    11.330

> <r_qp_QPlogPoct>
    22.483

> <r_qp_QPlogPw>
    13.762

> <r_qp_QPlogPo/w>
     2.436

> <r_qp_QPlogS>
    -4.876

> <r_qp_CIQPlogS>
    -4.253

> <r_qp_QPlogHERG>
    -5.212

> <r_qp_QPPCaco>
   479.589

> <r_qp_QPlogBB>
    -0.910

> <r_qp_QPPMDCK>
   223.567

> <r_qp_QPlogKp>
    -3.237

> <r_qp_IP(eV)>
     8.615

> <r_qp_EA(eV)>
     0.865

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.206

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    89.194

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    95.347

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00260559917850047

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,46014652
                    3D
 Structure written by MMmdl.
 50 53  0  0  1  0            999 V2000
   -3.1900   -1.4458    0.1610 C   0  0  0  0  0  0
   -2.0746   -0.6012    0.1368 C   0  0  0  0  0  0
   -0.7474   -1.0941   -0.0213 C   0  0  0  0  0  0
   -0.5557   -2.4807   -0.1527 C   0  0  0  0  0  0
   -1.6657   -3.3230   -0.1316 C   0  0  0  0  0  0
   -2.9523   -2.8133    0.0215 C   0  0  0  0  0  0
    0.1263    0.0484    0.0130 C   0  0  0  0  0  0
   -0.6700    1.1956    0.1426 C   0  0  0  0  0  0
   -1.9750    0.7683    0.2559 N   0  0  0  0  0  0
   -0.3131    2.5911    0.2792 C   0  0  0  0  0  0
    0.9119    2.8998   -0.1844 N   0  0  0  0  0  0
   -1.0936    3.4139    0.7627 O   0  0  0  0  0  0
    1.5561    4.2107   -0.1267 C   0  0  0  0  0  0
    1.9315    4.6846    1.3026 C   0  0  0  0  0  0
    2.6734    6.0351    1.3335 C   0  0  0  0  0  0
    3.8770    6.0619    0.3777 C   0  0  0  0  0  0
    3.4586    5.6972   -1.0557 C   0  0  0  0  0  0
    2.7330    4.3392   -1.1239 C   0  0  0  0  0  0
   -4.1936   -1.0655    0.2827 H   0  0  0  0  0  0
    0.4359   -2.8934   -0.2656 H   0  0  0  0  0  0
   -1.5260   -4.3893   -0.2331 H   0  0  0  0  0  0
   -3.7890   -3.4965    0.0349 H   0  0  0  0  0  0
   -2.7338    1.4201    0.3953 H   0  0  0  0  0  0
    1.4973    2.1385   -0.4964 H   0  0  0  0  0  0
    0.8183    4.9321   -0.4872 H   0  0  0  0  0  0
    1.0403    4.7545    1.9276 H   0  0  0  0  0  0
    2.5792    3.9350    1.7610 H   0  0  0  0  0  0
    1.9799    6.8331    1.0636 H   0  0  0  0  0  0
    3.0033    6.2525    2.3502 H   0  0  0  0  0  0
    4.3399    7.0494    0.3902 H   0  0  0  0  0  0
    4.6383    5.3624    0.7269 H   0  0  0  0  0  0
    2.8049    6.4764   -1.4508 H   0  0  0  0  0  0
    4.3353    5.6810   -1.7042 H   0  0  0  0  0  0
    3.4657    3.5601   -0.9054 H   0  0  0  0  0  0
    2.3842    4.1674   -2.1434 H   0  0  0  0  0  0
    2.0701    0.3603    2.1530 O   0  0  0  0  0  0
    2.3450    0.0851    0.9851 C   0  0  0  0  0  0
    3.7502   -0.1812    0.4497 C   0  0  0  0  0  0
    3.6325   -0.1468   -1.0629 C   0  0  1  0  0  0
    4.5729   -1.1060   -1.8092 C   0  0  0  0  0  0
    2.1594   -0.4079   -1.3248 C   0  0  0  0  0  0
    1.5038   -0.0455   -0.0700 N   0  0  0  0  0  0
    3.8525    0.8709   -1.3935 H   0  0  0  0  0  0
    4.4681    0.5499    0.8231 H   0  0  0  0  0  0
    4.0625   -1.1641    0.8058 H   0  0  0  0  0  0
    4.3902   -2.1439   -1.5284 H   0  0  0  0  0  0
    5.6170   -0.8810   -1.5892 H   0  0  0  0  0  0
    4.4393   -1.0252   -2.8884 H   0  0  0  0  0  0
    1.7844    0.1766   -2.1662 H   0  0  0  0  0  0
    1.9350   -1.4608   -1.5015 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  2  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 38 44  1  0  0  0
 38 45  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 43  1  0  0  0
 40 46  1  0  0  0
 40 47  1  0  0  0
 40 48  1  0  0  0
 41 42  1  0  0  0
 41 49  1  0  0  0
 41 50  1  0  0  0
M  END
> <s_m_entry_id>
7443

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34113.8097856992

> <r_psp_Prime_Solv_GB>
-5191.44830906402

> <r_psp_Prime_Coulomb>
-26466.3542789797

> <r_psp_Prime_vdW>
-4056.09551525664

> <r_psp_Prime_Covalent>
4422.33667169527

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.89732403468

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.098496071886

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.224142688153

> <r_psp_Prime_Bond_SGB>
49971.0421189801

> <r_psp_Prime_Angle_Covalent>
2223.28179808639

> <r_psp_Prime_Angle_SGB>
-21653.5474098585

> <r_psp_Prime_Torsion_Covalent>
1731.83073092072

> <r_psp_Prime_NB14_LJ>
4240.57697457836

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25574.7213916163

> <r_psp_Prime_NB14_SGB>
-15623.660234608

> <r_psp_Prime_NBShort_LJ>
-7882.00690864524

> <r_psp_Prime_NBShort_Lipo>
-2175.89732403468

> <r_psp_Prime_NBShort_Elec>
-53058.9305595663

> <r_psp_Prime_NBShort_SGB>
18021.7076526805

> <r_psp_Prime_NBLong_LJ>
-414.665581189754

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.8548889702

> <r_psp_Prime_NBLong_SGB>
-1166.41157511203

> <r_psp_Prime_Self_SGB>
-34740.5788611461

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
367

> <i_lp_mmshare_version>
53156

> <s_epik_input>
Tz1DMVtDSDJdW0NAQEhdKFtDSDNdKVtDSDJdTjFjKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
32.29754

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,46014652-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
115

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-9.08675852222098

> <r_i_glide_ligand_efficiency>
-0.363470340888839

> <r_i_glide_ligand_efficiency_sa>
-1.06279372293291

> <r_i_glide_ligand_efficiency_ln>
-2.15383407794536

> <r_i_glide_gscore>
-9.08675852222098

> <r_i_glide_evdw>
-40.950008392334

> <r_i_glide_ecoul>
-0.972866833209991

> <r_i_glide_energy>
-41.922875225544

> <r_i_glide_einternal>
2.17055988311768

> <r_i_glide_emodel>
-62.3118252735325

> <i_i_glide_confnum>
39

> <i_i_glide_posenum>
288

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
46014652

> <s_rge_R1_s_m_title>
46014652

> <s_rge_R1_s_m_entry_id>
16055

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.89

> <s_rge_R1_s_m_smiles>
[*]N1CC(C)CC1=O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
35

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
89

> <r_rge_R1_r_sd_MW>
99.1311

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
29.1

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.0515

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
N1CC(C)CC1=O

> <i_rge_R1_i_sd_canvasUID>
37

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
N1CC(C)CC1=O

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
689eb3ad3d462d50db7243df12bf58c1d4daf33aa2e97199337301a2

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-36.9162001638761

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.37964320855463

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.9617961130707

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00089098870489579

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.8782964074626

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
26.9450214513208

> <r_psp_MMGBSA_dG_Bind_vdW>
-42.5641871234552

> <r_psp_Lig_Strain_Energy>
9.07681643723475

> <r_psp_Lig_Strain_Coulomb>
-0.541189028780039

> <r_psp_Lig_Strain_Covalent>
5.96199698118503

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0510232807393485

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.00602365548068917

> <r_psp_Lig_Strain_vdW>
3.70100811008839

> <r_psp_Ligand_Energy>
18.3574551984493

> <r_psp_Ligand_Coulomb>
-4.05882182815673

> <r_psp_Ligand_Covalent>
25.9683497607858

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.49439528973767

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.8415501527515

> <r_psp_Ligand_vdW>
9.78387270830939

> <r_psp_Complex_Energy>
-34113.8097856992

> <r_psp_Complex_Coulomb>
-26466.3542789797

> <r_psp_Complex_Covalent>
4422.33667169527

> <r_psp_Complex_Hbond>
-550.098496071886

> <r_psp_Complex_Lipo>
-2175.89732403468

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5191.44830906402

> <r_psp_Complex_vdW>
-4056.09551525664

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-45.9930166010599

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-2.83845417981502

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.000890988704668416

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.827273126718

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
26.9389977958417

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.2651952335482

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.47664800655504

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.21497200983256

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.75024572808547

> <r_i_glide_lipo>
-4.88012059916395

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.67023411045668

> <r_i_glide_erotb>
0.657026631997848

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
239

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   339.436

> <r_qp_dipole>
     7.385

> <r_qp_SASA>
   608.913

> <r_qp_FOSA>
   350.016

> <r_qp_FISA>
    92.691

> <r_qp_PISA>
   166.206

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1115.661

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0488799

> <r_qp_ACxDN^.5/SA>
   0.0127739

> <r_qp_glob>
   0.8543412

> <r_qp_QPpolrz>
    38.798

> <r_qp_QPlogPC16>
    10.886

> <r_qp_QPlogPoct>
    19.166

> <r_qp_QPlogPw>
    10.851

> <r_qp_QPlogPo/w>
     3.415

> <r_qp_QPlogS>
    -5.024

> <r_qp_CIQPlogS>
    -4.496

> <r_qp_QPlogHERG>
    -4.682

> <r_qp_QPPCaco>
  1308.914

> <r_qp_QPlogBB>
    -0.404

> <r_qp_QPPMDCK>
   661.785

> <r_qp_QPlogKp>
    -2.450

> <r_qp_IP(eV)>
     8.519

> <r_qp_EA(eV)>
     0.618

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.485

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    77.616

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0113789173337114

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,46014652
                    3D
 Structure written by MMmdl.
 50 53  0  0  1  0            999 V2000
   -3.3032   -1.4498   -0.0867 C   0  0  0  0  0  0
   -2.1746   -0.6250   -0.0242 C   0  0  0  0  0  0
   -0.8493   -1.1459   -0.0246 C   0  0  0  0  0  0
   -0.6718   -2.5388   -0.0885 C   0  0  0  0  0  0
   -1.7947   -3.3616   -0.1517 C   0  0  0  0  0  0
   -3.0798   -2.8255   -0.1510 C   0  0  0  0  0  0
    0.0393   -0.0188    0.0529 C   0  0  0  0  0  0
   -0.7405    1.1477    0.0726 C   0  0  0  0  0  0
   -2.0590    0.7467    0.0496 N   0  0  0  0  0  0
   -0.3735    2.5468    0.1609 C   0  0  0  0  0  0
    0.9392    2.7939   -0.0003 N   0  0  0  0  0  0
   -1.2188    3.4258    0.3413 O   0  0  0  0  0  0
    1.5961    4.0986    0.0475 C   0  0  0  0  0  0
    1.5793    4.7917    1.4358 C   0  0  0  0  0  0
    2.3339    6.1353    1.4636 C   0  0  0  0  0  0
    3.7553    6.0188    0.8898 C   0  0  0  0  0  0
    3.7369    5.4297   -0.5300 C   0  0  0  0  0  0
    3.0076    4.0735   -0.5880 C   0  0  0  0  0  0
   -4.3058   -1.0487   -0.0855 H   0  0  0  0  0  0
    0.3187   -2.9695   -0.0883 H   0  0  0  0  0  0
   -1.6663   -4.4329   -0.2011 H   0  0  0  0  0  0
   -3.9274   -3.4936   -0.2002 H   0  0  0  0  0  0
   -2.8147    1.4163    0.0755 H   0  0  0  0  0  0
    1.5579    1.9971   -0.0418 H   0  0  0  0  0  0
    1.0164    4.7525   -0.6089 H   0  0  0  0  0  0
    0.5538    4.9546    1.7700 H   0  0  0  0  0  0
    2.0470    4.1281    2.1650 H   0  0  0  0  0  0
    1.7728    6.8744    0.8895 H   0  0  0  0  0  0
    2.3763    6.5149    2.4853 H   0  0  0  0  0  0
    4.2333    6.9991    0.8796 H   0  0  0  0  0  0
    4.3631    5.3885    1.5408 H   0  0  0  0  0  0
    3.2477    6.1321   -1.2067 H   0  0  0  0  0  0
    4.7576    5.3168   -0.8979 H   0  0  0  0  0  0
    3.6198    3.3434   -0.0553 H   0  0  0  0  0  0
    2.9495    3.7384   -1.6247 H   0  0  0  0  0  0
    1.7717    0.0594    2.3862 O   0  0  0  0  0  0
    2.1574   -0.0726    1.2246 C   0  0  0  0  0  0
    3.6172   -0.1523    0.7850 C   0  0  0  0  0  0
    3.6035   -0.5757   -0.6740 C   0  0  2  0  0  0
    4.6690    0.1025   -1.5503 C   0  0  0  0  0  0
    2.1823   -0.3050   -1.1379 C   0  0  0  0  0  0
    1.4146   -0.1468    0.0944 N   0  0  0  0  0  0
    3.7661   -1.6547   -0.7179 H   0  0  0  0  0  0
    4.0556    0.8389    0.9121 H   0  0  0  0  0  0
    4.1850   -0.8450    1.4075 H   0  0  0  0  0  0
    4.5460    1.1863   -1.5624 H   0  0  0  0  0  0
    4.6110   -0.2487   -2.5811 H   0  0  0  0  0  0
    5.6735   -0.1135   -1.1850 H   0  0  0  0  0  0
    2.0863    0.6350   -1.6836 H   0  0  0  0  0  0
    1.7888   -1.1124   -1.7568 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  2  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 38 44  1  0  0  0
 38 45  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 43  1  0  0  0
 40 46  1  0  0  0
 40 47  1  0  0  0
 40 48  1  0  0  0
 41 42  1  0  0  0
 41 49  1  0  0  0
 41 50  1  0  0  0
M  END
> <s_m_entry_id>
7409

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34123.3744152176

> <r_psp_Prime_Solv_GB>
-5186.74748407887

> <r_psp_Prime_Coulomb>
-26473.7368745202

> <r_psp_Prime_vdW>
-4064.78894962425

> <r_psp_Prime_Covalent>
4422.65414859155

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2174.30308672025

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.19963487799

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.644354924402

> <r_psp_Prime_Bond_SGB>
49975.2849388048

> <r_psp_Prime_Angle_Covalent>
2224.2111127544

> <r_psp_Prime_Angle_SGB>
-21654.1116299133

> <r_psp_Prime_Torsion_Covalent>
1730.79868091275

> <r_psp_Prime_NB14_LJ>
4238.06452623594

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25575.3370356942

> <r_psp_Prime_NB14_SGB>
-15626.7004145707

> <r_psp_Prime_NBShort_LJ>
-7887.33580897391

> <r_psp_Prime_NBShort_Lipo>
-2174.30308672025

> <r_psp_Prime_NBShort_Elec>
-53065.7870310221

> <r_psp_Prime_NBShort_SGB>
18023.5680747861

> <r_psp_Prime_NBLong_LJ>
-415.517666886283

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.71312080773

> <r_psp_Prime_NBLong_SGB>
-1161.05136960014

> <r_psp_Prime_Self_SGB>
-34743.7370835855

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
333

> <i_lp_mmshare_version>
53156

> <s_epik_input>
Tz1DMVtDSDJdW0NASF0oW0NIM10pW0NIMl1OMWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
32.478477

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,46014652-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
116

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.70223989359624

> <r_i_glide_ligand_efficiency>
-0.348089595743849

> <r_i_glide_ligand_efficiency_sa>
-1.01782015135028

> <r_i_glide_ligand_efficiency_ln>
-2.06269163986785

> <r_i_glide_gscore>
-8.70223989359624

> <r_i_glide_evdw>
-47.6697731018066

> <r_i_glide_ecoul>
-2.1962366104126

> <r_i_glide_energy>
-49.8660097122192

> <r_i_glide_einternal>
4.73758840560913

> <r_i_glide_emodel>
-67.3530025579082

> <i_i_glide_confnum>
65

> <i_i_glide_posenum>
342

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
46014652

> <s_rge_R1_s_m_title>
46014652

> <s_rge_R1_s_m_entry_id>
16055

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.89

> <s_rge_R1_s_m_smiles>
[*]N1CC(C)CC1=O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
35

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
89

> <r_rge_R1_r_sd_MW>
99.1311

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
29.1

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.0515

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
N1CC(C)CC1=O

> <i_rge_R1_i_sd_canvasUID>
37

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
N1CC(C)CC1=O

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
441d4987590427e95450f2055aca56bf2833ebae36dd6d9379f97f80

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-45.0540828600933

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-9.43582665743816

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.09209194389678

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.102029794809027

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.3434058938415

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
32.7595363912569

> <r_psp_MMGBSA_dG_Bind_vdW>
-51.0244488490739

> <r_psp_Lig_Strain_Energy>
5.9124969171813

> <r_psp_Lig_Strain_Coulomb>
-0.334676194451347

> <r_psp_Lig_Strain_Covalent>
5.09229281201048

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0683221215127234

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.155892948336486

> <r_psp_Lig_Strain_vdW>
0.930665229773007

> <r_psp_Ligand_Energy>
16.9307083763323

> <r_psp_Ligand_Coulomb>
-5.38523391975436

> <r_psp_Ligand_Covalent>
27.1555308262441

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.43504848892656

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.9552401075414

> <r_psp_Ligand_vdW>
9.55070006631056

> <r_psp_Complex_Energy>
-34123.3744152176

> <r_psp_Complex_Coulomb>
-26473.7368745202

> <r_psp_Complex_Covalent>
4422.65414859155

> <r_psp_Complex_Hbond>
-550.19963487799

> <r_psp_Complex_Lipo>
-2174.30308672025

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5186.74748407887

> <r_psp_Complex_vdW>
-4064.78894962425

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.966579777225

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-9.10115046302599

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.1020297948088

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.4117280153491

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
32.6036434429225

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-51.9551140788512

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.80216331440373

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.7032449716056

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.6791677997541

> <r_i_glide_lipo>
-3.7787626405302

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.86757973841166

> <r_i_glide_erotb>
0.657026631997848

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
699

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   339.436

> <r_qp_dipole>
     6.695

> <r_qp_SASA>
   597.942

> <r_qp_FOSA>
   335.982

> <r_qp_FISA>
    96.465

> <r_qp_PISA>
   165.496

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1109.152

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0404097

> <r_qp_ACxDN^.5/SA>
   0.0130082

> <r_qp_glob>
   0.8666287

> <r_qp_QPpolrz>
    38.531

> <r_qp_QPlogPC16>
    10.876

> <r_qp_QPlogPoct>
    19.014

> <r_qp_QPlogPw>
    10.846

> <r_qp_QPlogPo/w>
     3.356

> <r_qp_QPlogS>
    -4.840

> <r_qp_CIQPlogS>
    -4.496

> <r_qp_QPlogHERG>
    -4.479

> <r_qp_QPPCaco>
  1205.372

> <r_qp_QPlogBB>
    -0.413

> <r_qp_QPPMDCK>
   605.386

> <r_qp_QPlogKp>
    -2.522

> <r_qp_IP(eV)>
     8.559

> <r_qp_EA(eV)>
     0.641

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.476

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    77.466

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0147402431020033

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,46021609
                    3D
 Structure written by MMmdl.
 44 47  0  0  1  0            999 V2000
   -3.3467    1.7369    0.2009 C   0  0  0  0  0  0
   -2.2058    0.9334    0.0970 C   0  0  0  0  0  0
   -2.2725   -0.4866    0.0127 C   0  0  0  0  0  0
   -3.5394   -1.0975    0.0450 C   0  0  0  0  0  0
   -4.6778   -0.3007    0.1502 C   0  0  0  0  0  0
   -4.5798    1.0856    0.2254 C   0  0  0  0  0  0
   -0.9173   -0.9715   -0.0877 C   0  0  0  0  0  0
   -0.0700    0.1443   -0.0367 C   0  0  0  0  0  0
   -0.8715    1.2647    0.0513 N   0  0  0  0  0  0
    1.3729    0.2135   -0.1641 C   0  0  0  0  0  0
    1.9303    1.3522    0.2963 N   0  0  0  0  0  0
    2.0230   -0.7156   -0.6454 O   0  0  0  0  0  0
    3.3581    1.6773    0.2731 C   0  0  0  0  0  0
    3.9539    1.9135   -1.1408 C   0  0  0  0  0  0
    5.4455    2.3013   -1.1256 C   0  0  0  0  0  0
    5.7341    3.4721   -0.1724 C   0  0  0  0  0  0
    5.2340    3.1692    1.2492 C   0  0  0  0  0  0
    3.7393    2.7931    1.2761 C   0  0  0  0  0  0
   -3.2852    2.8135    0.2616 H   0  0  0  0  0  0
   -3.6372   -2.1714   -0.0121 H   0  0  0  0  0  0
   -5.6522   -0.7666    0.1734 H   0  0  0  0  0  0
   -5.4836    1.6717    0.3058 H   0  0  0  0  0  0
   -0.4822    2.1958    0.0740 H   0  0  0  0  0  0
    1.3181    2.0891    0.6132 H   0  0  0  0  0  0
    3.8749    0.7918    0.6524 H   0  0  0  0  0  0
    3.8251    1.0276   -1.7641 H   0  0  0  0  0  0
    3.4018    2.7210   -1.6244 H   0  0  0  0  0  0
    6.0396    1.4365   -0.8258 H   0  0  0  0  0  0
    5.7718    2.5558   -2.1347 H   0  0  0  0  0  0
    6.8045    3.6806   -0.1529 H   0  0  0  0  0  0
    5.2530    4.3771   -0.5463 H   0  0  0  0  0  0
    5.8194    2.3510    1.6714 H   0  0  0  0  0  0
    5.4103    4.0306    1.8946 H   0  0  0  0  0  0
    3.1666    3.6911    1.0379 H   0  0  0  0  0  0
    3.4609    2.4995    2.2893 H   0  0  0  0  0  0
   -1.8769   -3.0468   -2.0892 O   0  0  0  0  0  0
   -1.0654   -3.2918   -1.1977 C   0  0  0  0  0  0
   -0.5471   -2.3824   -0.1886 C   0  0  0  0  0  0
    0.3338   -3.0358    0.5752 C   0  0  0  0  0  0
    0.4108   -4.4541    0.0904 C   0  0  0  0  0  0
   -0.4915   -4.4913   -0.9994 O   0  0  0  0  0  0
    1.4117   -4.7233   -0.2485 H   0  0  0  0  0  0
    0.9122   -2.6505    1.4022 H   0  0  0  0  0  0
    0.1037   -5.1715    0.8520 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  2  0  0  0
 37 38  1  0  0  0
 37 41  1  0  0  0
 38 39  2  0  0  0
 39 43  1  0  0  0
 39 40  1  0  0  0
 40 41  1  0  0  0
 40 44  1  0  0  0
 40 42  1  0  0  0
M  END
> <s_m_entry_id>
7259

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34117.3316622581

> <r_psp_Prime_Solv_GB>
-5197.7926404242

> <r_psp_Prime_Coulomb>
-26452.8586342273

> <r_psp_Prime_vdW>
-4057.95311508013

> <r_psp_Prime_Covalent>
4411.57484373998

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.95197719564

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.097605083181

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.721947660587

> <r_psp_Prime_Bond_SGB>
49978.5686462064

> <r_psp_Prime_Angle_Covalent>
2223.87163195219

> <r_psp_Prime_Angle_SGB>
-21654.1763971

> <r_psp_Prime_Torsion_Covalent>
1718.9812641272

> <r_psp_Prime_NB14_LJ>
4236.57045242978

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25596.2508559231

> <r_psp_Prime_NB14_SGB>
-15633.4929451856

> <r_psp_Prime_NBShort_LJ>
-7879.48082322821

> <r_psp_Prime_NBShort_Lipo>
-2173.95197719564

> <r_psp_Prime_NBShort_Elec>
-53069.8619342803

> <r_psp_Prime_NBShort_SGB>
18025.8372604557

> <r_psp_Prime_NBLong_LJ>
-415.042744281707

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1020.75244412993

> <r_psp_Prime_NBLong_SGB>
-1169.4976069864

> <r_psp_Prime_Self_SGB>
-34745.0315978144

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
183

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKEMoQzM9Tyk9W0NIXVtDSDJdTzMpYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
27.923106

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,46021609-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1396

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.10132210055071

> <r_i_glide_ligand_efficiency>
-0.337555087522946

> <r_i_glide_ligand_efficiency_sa>
-0.973677358838632

> <r_i_glide_ligand_efficiency_ln>
-1.93901812410972

> <r_i_glide_gscore>
-8.10132210055071

> <r_i_glide_evdw>
-46.175365447998

> <r_i_glide_ecoul>
0.0309319924563169

> <r_i_glide_energy>
-46.1444334555417

> <r_i_glide_einternal>
2.92476296424866

> <r_i_glide_emodel>
-66.6013487353477

> <i_i_glide_confnum>
30

> <i_i_glide_posenum>
295

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
46021609

> <s_rge_R1_s_m_title>
46021609

> <s_rge_R1_s_m_entry_id>
17130

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.593

> <s_rge_R1_s_m_smiles>
[*]c1c(O)occ1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
470

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
593

> <r_rge_R1_r_sd_MW>
84.0734

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
33.37

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.8436

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Oc1ccco1

> <i_rge_R1_i_sd_canvasUID>
535

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Oc1ccco1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
8968a0aac4b75c0ff7757e4f04505f4170a6aa5c5059a19772a6061d

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-41.4525567446763

> <r_psp_MMGBSA_dG_Bind_Coulomb>
1.46421443431609

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.44541481553279

> <r_psp_MMGBSA_dG_Bind_Hbond>
-2.27373675443232e-013

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.0371847969909

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
20.9325718661357

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.2575730635713

> <r_psp_Lig_Strain_Energy>
4.64083306924354

> <r_psp_Lig_Strain_Coulomb>
-2.6603837165101

> <r_psp_Lig_Strain_Covalent>
3.44561568364622

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0447974219221507

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
1.11528373223059

> <r_psp_Lig_Strain_vdW>
2.69551994795468

> <r_psp_Ligand_Energy>
19.3719352204197

> <r_psp_Ligand_Coulomb>
4.5929652813622

> <r_psp_Ligand_Covalent>
17.722903103036

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.39016006116765

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.1734319277445

> <r_psp_Ligand_vdW>
10.6196588249336

> <r_psp_Complex_Energy>
-34117.3316622581

> <r_psp_Complex_Coulomb>
-26452.8586342273

> <r_psp_Complex_Covalent>
4411.57484373998

> <r_psp_Complex_Hbond>
-550.097605083181

> <r_psp_Complex_Lipo>
-2173.95197719564

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5197.7926404242

> <r_psp_Complex_vdW>
-4057.95311508013

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-46.0933898138683

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
4.12459815078546

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.0819822189078

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
19.8172881339069

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-47.9530930115307

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.72718986436151

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.59078479654227

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.92149896288534

> <r_i_glide_lipo>
-3.8058846795382

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.70323023598723

> <r_i_glide_erotb>
0.711921288506172

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1732

> <s_epik_Chemistry_Notes>
This compound has an ester and may undergo hydrolysis at high or low pH.

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   324.379

> <r_qp_dipole>
     9.720

> <r_qp_SASA>
   603.119

> <r_qp_FOSA>
   305.395

> <r_qp_FISA>
    98.301

> <r_qp_PISA>
   199.423

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1047.084

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0902361

> <r_qp_ACxDN^.5/SA>
   0.0128966

> <r_qp_glob>
   0.8268298

> <r_qp_QPpolrz>
    36.371

> <r_qp_QPlogPC16>
    10.460

> <r_qp_QPlogPoct>
    18.846

> <r_qp_QPlogPw>
    11.101

> <r_qp_QPlogPo/w>
     2.973

> <r_qp_QPlogS>
    -4.927

> <r_qp_CIQPlogS>
    -4.332

> <r_qp_QPlogHERG>
    -5.285

> <r_qp_QPPCaco>
  1157.997

> <r_qp_QPlogBB>
    -0.516

> <r_qp_QPPMDCK>
   579.709

> <r_qp_QPlogKp>
    -2.437

> <r_qp_IP(eV)>
     8.445

> <r_qp_EA(eV)>
     0.669

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.291

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    86.823

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
7

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0140451818939518

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,46021609
                    3D
 Structure written by MMmdl.
 44 47  0  0  1  0            999 V2000
   -3.2984    1.7633   -0.1042 C   0  0  0  0  0  0
   -2.1584    0.9688    0.0602 C   0  0  0  0  0  0
   -2.2199   -0.4436    0.2316 C   0  0  0  0  0  0
   -3.4882   -1.0536    0.2275 C   0  0  0  0  0  0
   -4.6270   -0.2678    0.0621 C   0  0  0  0  0  0
   -4.5304    1.1108   -0.0991 C   0  0  0  0  0  0
   -0.8655   -0.9319    0.3799 C   0  0  0  0  0  0
   -0.0327    0.1912    0.2667 C   0  0  0  0  0  0
   -0.8286    1.3045    0.0996 N   0  0  0  0  0  0
    1.4067    0.2800    0.4028 C   0  0  0  0  0  0
    1.9690    1.3361   -0.2200 N   0  0  0  0  0  0
    2.0500   -0.5581    1.0356 O   0  0  0  0  0  0
    3.3934    1.6759   -0.2131 C   0  0  0  0  0  0
    3.8054    2.5772   -1.4022 C   0  0  0  0  0  0
    5.2960    2.9697   -1.3943 C   0  0  0  0  0  0
    5.7330    3.5621   -0.0452 C   0  0  0  0  0  0
    5.4183    2.6003    1.1120 C   0  0  0  0  0  0
    3.9322    2.1926    1.1479 C   0  0  0  0  0  0
   -3.2369    2.8342   -0.2312 H   0  0  0  0  0  0
   -3.5922   -2.1204    0.3505 H   0  0  0  0  0  0
   -5.6004   -0.7361    0.0593 H   0  0  0  0  0  0
   -5.4340    1.6896   -0.2236 H   0  0  0  0  0  0
   -0.4376    2.2323    0.0230 H   0  0  0  0  0  0
    1.3625    1.9969   -0.6827 H   0  0  0  0  0  0
    3.9314    0.7412   -0.3924 H   0  0  0  0  0  0
    3.5681    2.0864   -2.3474 H   0  0  0  0  0  0
    3.2189    3.4970   -1.3678 H   0  0  0  0  0  0
    5.9021    2.0899   -1.6157 H   0  0  0  0  0  0
    5.4955    3.6830   -2.1950 H   0  0  0  0  0  0
    6.8008    3.7834   -0.0649 H   0  0  0  0  0  0
    5.2265    4.5144    0.1198 H   0  0  0  0  0  0
    6.0348    1.7053    1.0146 H   0  0  0  0  0  0
    5.6989    3.0584    2.0614 H   0  0  0  0  0  0
    3.3524    3.0679    1.4458 H   0  0  0  0  0  0
    3.7896    1.4409    1.9255 H   0  0  0  0  0  0
   -1.9920   -5.0114   -1.0715 O   0  0  0  0  0  0
   -1.5667   -4.1921   -0.2602 C   0  0  0  0  0  0
   -1.8114   -4.1713    1.1670 C   0  0  0  0  0  0
   -1.1791   -3.1152    1.6889 C   0  0  0  0  0  0
   -0.4603   -2.3910    0.5852 C   0  0  1  0  0  0
   -0.7836   -3.1420   -0.5693 O   0  0  0  0  0  0
    0.6156   -2.4475    0.7372 H   0  0  0  0  0  0
   -2.4194   -4.9067    1.6723 H   0  0  0  0  0  0
   -1.1579   -2.8008    2.7219 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  2  0  0  0
 37 38  1  0  0  0
 37 41  1  0  0  0
 38 39  2  0  0  0
 38 43  1  0  0  0
 39 44  1  0  0  0
 39 40  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
M  END
> <s_m_entry_id>
7221

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34142.5483855005

> <r_psp_Prime_Solv_GB>
-5193.96530650169

> <r_psp_Prime_Coulomb>
-26481.0980889235

> <r_psp_Prime_vdW>
-4060.10780225128

> <r_psp_Prime_Covalent>
4411.3712737184

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2172.37269054859

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.123237006363

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.34645622927

> <r_psp_Prime_Bond_SGB>
49983.2428127405

> <r_psp_Prime_Angle_Covalent>
2223.20628094937

> <r_psp_Prime_Angle_SGB>
-21662.4296156859

> <r_psp_Prime_Torsion_Covalent>
1720.81853653976

> <r_psp_Prime_NB14_LJ>
4236.96299068883

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25561.5637942248

> <r_psp_Prime_NB14_SGB>
-15624.9499395173

> <r_psp_Prime_NBShort_LJ>
-7882.13676508837

> <r_psp_Prime_NBShort_Lipo>
-2172.37269054859

> <r_psp_Prime_NBShort_Elec>
-53062.7405319891

> <r_psp_Prime_NBShort_SGB>
18025.0641936956

> <r_psp_Prime_NBLong_LJ>
-414.934027851742

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1020.0786488408

> <r_psp_Prime_NBLong_SGB>
-1167.71670231352

> <r_psp_Prime_Self_SGB>
-34747.176055421

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
145

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDQEhdKE8zKVtDSF09W0NIXUMzPU8pYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
25.967744

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,46021609-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1398

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.55756116477974

> <r_i_glide_ligand_efficiency>
-0.356565048532489

> <r_i_glide_ligand_efficiency_sa>
-1.02851157497569

> <r_i_glide_ligand_efficiency_ln>
-2.04821706762621

> <r_i_glide_gscore>
-8.55756116477974

> <r_i_glide_evdw>
-45.3981552124023

> <r_i_glide_ecoul>
-1.39987432956696

> <r_i_glide_energy>
-46.7980295419693

> <r_i_glide_einternal>
2.23697590827942

> <r_i_glide_emodel>
-68.6676636098061

> <i_i_glide_confnum>
5

> <i_i_glide_posenum>
64

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
46021609

> <s_rge_R1_s_m_title>
46021609

> <s_rge_R1_s_m_entry_id>
17132

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.593

> <s_rge_R1_s_m_smiles>
[*]c1ccc(o1)O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
470

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
593

> <r_rge_R1_r_sd_MW>
84.0734

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
33.37

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.8436

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Oc1ccco1

> <i_rge_R1_i_sd_canvasUID>
535

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Oc1ccco1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
76810c814e8234ae0c126551dc6559f8e21f686c2b73a50b7d41af8b

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-45.2986059093673

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.94973494823716

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.22450516693425

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0256319231816633

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.6432752872988

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
25.3633605044988

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.2678294220054

> <r_psp_Lig_Strain_Energy>
5.38394344301855

> <r_psp_Lig_Strain_Coulomb>
-1.7799443211716

> <r_psp_Lig_Strain_Covalent>
3.22470603504819

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0607169362935682

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
1.95571227751861

> <r_psp_Lig_Strain_vdW>
1.92275251532978

> <r_psp_Ligand_Energy>
-1.99873885736358

> <r_psp_Ligand_Coulomb>
-16.2325400322234

> <r_psp_Ligand_Covalent>
17.7402427300552

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.20478292381243

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.7768866435952

> <r_psp_Ligand_vdW>
10.4752280122123

> <r_psp_Complex_Energy>
-34142.5483855005

> <r_psp_Complex_Coulomb>
-26481.0980889235

> <r_psp_Complex_Covalent>
4411.3712737184

> <r_psp_Complex_Hbond>
-550.123237006363

> <r_psp_Complex_Lipo>
-2172.37269054859

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5193.96530650169

> <r_psp_Complex_vdW>
-4060.10780225128

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.6825493523356

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.16979062710379

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0256319231814359

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.7039922235872

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
23.407648226982

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.1905819373396

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.88744191289031

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.83116286933546

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.8420350116922

> <r_i_glide_lipo>
-4.29238535337256

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.49720818985819

> <r_i_glide_erotb>
0.711921288506172

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
970

> <s_epik_Chemistry_Notes>
This compound has an ester and may undergo hydrolysis at high or low pH.

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   324.379

> <r_qp_dipole>
     9.980

> <r_qp_SASA>
   597.897

> <r_qp_FOSA>
   247.333

> <r_qp_FISA>
   118.168

> <r_qp_PISA>
   232.396

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1041.082

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0956734

> <r_qp_ACxDN^.5/SA>
   0.0130092

> <r_qp_glob>
   0.8308609

> <r_qp_QPpolrz>
    36.445

> <r_qp_QPlogPC16>
    10.781

> <r_qp_QPlogPoct>
    19.111

> <r_qp_QPlogPw>
    11.448

> <r_qp_QPlogPo/w>
     2.830

> <r_qp_QPlogS>
    -4.839

> <r_qp_CIQPlogS>
    -4.332

> <r_qp_QPlogHERG>
    -5.377

> <r_qp_QPPCaco>
   750.435

> <r_qp_QPlogBB>
    -0.698

> <r_qp_QPPMDCK>
   362.725

> <r_qp_QPlogKp>
    -2.687

> <r_qp_IP(eV)>
     8.739

> <r_qp_EA(eV)>
     0.711

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.279

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    94.978

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    88.356

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
7

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00966590730641031

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,46306641
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
   -3.2711   -1.7740    0.3804 C   0  0  0  0  0  0
   -2.2173   -0.8600    0.2691 C   0  0  0  0  0  0
   -0.8577   -1.2739    0.1834 C   0  0  0  0  0  0
   -0.5653   -2.6481    0.2086 C   0  0  0  0  0  0
   -1.6140   -3.5594    0.3189 C   0  0  0  0  0  0
   -2.9354   -3.1283    0.4038 C   0  0  0  0  0  0
   -0.0778   -0.0734    0.0845 C   0  0  0  0  0  0
   -0.9357    1.0297    0.1045 C   0  0  0  0  0  0
   -2.2159    0.5189    0.2102 N   0  0  0  0  0  0
   -0.6377    2.4408   -0.0434 C   0  0  0  0  0  0
   -1.6356    3.2742    0.3152 N   0  0  0  0  0  0
    0.4583    2.8260   -0.4532 O   0  0  0  0  0  0
   -1.5959    4.7369    0.2538 C   0  0  0  0  0  0
   -1.5468    5.3344   -1.1783 C   0  0  0  0  0  0
   -1.5585    6.8754   -1.2059 C   0  0  0  0  0  0
   -2.7035    7.4664   -0.3682 C   0  0  0  0  0  0
   -2.6594    6.9478    1.0781 C   0  0  0  0  0  0
   -2.6681    5.4078    1.1469 C   0  0  0  0  0  0
   -4.3011   -1.4554    0.4443 H   0  0  0  0  0  0
    0.4551   -2.9969    0.1450 H   0  0  0  0  0  0
   -1.3985   -4.6177    0.3394 H   0  0  0  0  0  0
   -3.7219   -3.8637    0.4893 H   0  0  0  0  0  0
   -3.0265    1.1202    0.2279 H   0  0  0  0  0  0
   -2.5215    2.8708    0.5804 H   0  0  0  0  0  0
   -0.6480    5.0303    0.7123 H   0  0  0  0  0  0
   -0.6642    4.9790   -1.7115 H   0  0  0  0  0  0
   -2.4154    4.9818   -1.7364 H   0  0  0  0  0  0
   -0.6055    7.2485   -0.8277 H   0  0  0  0  0  0
   -1.6328    7.2262   -2.2358 H   0  0  0  0  0  0
   -2.6445    8.5555   -0.3749 H   0  0  0  0  0  0
   -3.6616    7.2091   -0.8222 H   0  0  0  0  0  0
   -1.7620    7.3261    1.5702 H   0  0  0  0  0  0
   -3.5038    7.3481    1.6405 H   0  0  0  0  0  0
   -3.6547    5.0671    0.8287 H   0  0  0  0  0  0
   -2.5448    5.0934    2.1844 H   0  0  0  0  0  0
    2.2791   -1.7572   -3.2551 C   0  0  0  0  0  0
    1.5171   -1.0360   -2.2523 N   0  0  0  0  0  0
    2.0593   -0.5073   -1.1077 C   0  0  0  0  0  0
    3.3663   -0.2750   -0.7067 C   0  0  0  0  0  0
    3.2753    0.2904    0.5676 C   0  0  0  0  0  0
    2.0321    0.4154    0.9685 N   0  0  0  0  0  0
    1.2954   -0.0601   -0.0484 N   0  0  0  0  0  0
    1.6754   -1.9028   -4.1507 H   0  0  0  0  0  0
    2.5624   -2.7397   -2.8766 H   0  0  0  0  0  0
    3.1853   -1.2148   -3.5267 H   0  0  0  0  0  0
    0.5403   -1.2925   -2.2486 H   0  0  0  0  0  0
    4.2677   -0.4856   -1.2632 H   0  0  0  0  0  0
    4.1041    0.6007    1.1865 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 46  1  0  0  0
 38 42  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 39 47  1  0  0  0
 40 41  2  0  0  0
 40 48  1  0  0  0
 41 42  1  0  0  0
M  END
> <s_m_entry_id>
7723

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34093.9264831728

> <r_psp_Prime_Solv_GB>
-5189.24403498538

> <r_psp_Prime_Coulomb>
-26454.1522557888

> <r_psp_Prime_vdW>
-4058.28269733717

> <r_psp_Prime_Covalent>
4426.02667866595

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2171.92341730795

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.098222431899

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.53339882394

> <r_psp_Prime_Bond_SGB>
49977.7583102999

> <r_psp_Prime_Angle_Covalent>
2224.53043245678

> <r_psp_Prime_Angle_SGB>
-21651.124600454

> <r_psp_Prime_Torsion_Covalent>
1733.96284738524

> <r_psp_Prime_NB14_LJ>
4238.31896835378

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25612.1088066467

> <r_psp_Prime_NB14_SGB>
-15638.2223952051

> <r_psp_Prime_NBShort_LJ>
-7881.88457470225

> <r_psp_Prime_NBShort_Lipo>
-2171.92341730795

> <r_psp_Prime_NBShort_Elec>
-53085.1585041418

> <r_psp_Prime_NBShort_SGB>
18032.3746529244

> <r_psp_Prime_NBLong_LJ>
-414.717090988706

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.89744170629

> <r_psp_Prime_NBLong_SGB>
-1163.49597676423

> <r_psp_Prime_Self_SGB>
-34746.5340257864

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
647

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11bTkhdYzFbY0hdW2NIXW5uMS1jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0005

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0005

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
38.914821

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,46306641-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
121

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-7.63004291889657

> <r_i_glide_ligand_efficiency>
-0.305201716755863

> <r_i_glide_ligand_efficiency_sa>
-0.892415232569637

> <r_i_glide_ligand_efficiency_ln>
-1.80854882571353

> <r_i_glide_gscore>
-7.63004291889657

> <r_i_glide_evdw>
-42.2263488769531

> <r_i_glide_ecoul>
0.624383807182312

> <r_i_glide_energy>
-41.6019650697708

> <r_i_glide_einternal>
4.01016569137573

> <r_i_glide_emodel>
-55.9020146748588

> <i_i_glide_confnum>
37

> <i_i_glide_posenum>
302

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
46306641

> <s_rge_R1_s_m_title>
46306641

> <s_rge_R1_s_m_entry_id>
16060

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.91

> <s_rge_R1_s_m_smiles>
[*]n1nccc1NC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
36

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
91

> <r_rge_R1_r_sd_MW>
97.1185

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
40.71

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.1539

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CNc1ccn[nH]1

> <i_rge_R1_i_sd_canvasUID>
39

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CNc1ccn[nH]1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
7bd7e1512cd01b3691f0ce06ced1918c6e3a18813d8957d3a1173c44

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-24.8692362240836

> <r_psp_MMGBSA_dG_Bind_Coulomb>
4.65016228683453

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.88287411578312

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.000617348718151334

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.2558691057575

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
29.8454803399281

> <r_psp_MMGBSA_dG_Bind_vdW>
-44.9912665120673

> <r_psp_Lig_Strain_Energy>
8.34585832987005

> <r_psp_Lig_Strain_Coulomb>
-1.2253718634056

> <r_psp_Lig_Strain_Covalent>
5.88307498389813

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0783760439078576

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.297579591517206

> <r_psp_Lig_Strain_vdW>
3.46895166176817

> <r_psp_Ligand_Energy>
26.1937937850628

> <r_psp_Ligand_Coulomb>
0.113395867345048

> <r_psp_Ligand_Covalent>
29.7372787287624

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.14291586471304

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.5377349627207

> <r_psp_Ligand_vdW>
10.023770016389

> <r_psp_Complex_Energy>
-34093.9264831728

> <r_psp_Complex_Coulomb>
-26454.1522557888

> <r_psp_Complex_Covalent>
4426.02667866595

> <r_psp_Complex_Hbond>
-550.098222431899

> <r_psp_Complex_Lipo>
-2171.92341730795

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.24403498538

> <r_psp_Complex_vdW>
-4058.28269733717

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-33.2150945539033

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
5.87553415020011

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.00020086811400688

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00061734871792396

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.1774930618444

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
29.5479007484128

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.4602181738401

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-0.994769448963343

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.49215417344501

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-5.89475425597778

> <r_i_glide_lipo>
-4.01523944761236

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.261130189048

> <r_i_glide_erotb>
0.6639865905341

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2179

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   337.424

> <r_qp_dipole>
     9.362

> <r_qp_SASA>
   655.038

> <r_qp_FOSA>
   328.073

> <r_qp_FISA>
    77.273

> <r_qp_PISA>
   249.691

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1134.271

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0772760

> <r_qp_ACxDN^.5/SA>
   0.0105768

> <r_qp_glob>
   0.8029899

> <r_qp_QPpolrz>
    39.698

> <r_qp_QPlogPC16>
    11.734

> <r_qp_QPlogPoct>
    20.351

> <r_qp_QPlogPw>
    11.192

> <r_qp_QPlogPo/w>
     4.074

> <r_qp_QPlogS>
    -5.900

> <r_qp_CIQPlogS>
    -5.079

> <r_qp_QPlogHERG>
    -5.911

> <r_qp_QPPCaco>
  1832.826

> <r_qp_QPlogBB>
    -0.416

> <r_qp_QPPMDCK>
   952.255

> <r_qp_QPlogKp>
    -1.776

> <r_qp_IP(eV)>
     7.903

> <r_qp_EA(eV)>
     0.773

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.618

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    75.660

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00711760668527475

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,46306641
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
   -3.3660   -1.4125   -0.2109 C   0  0  0  0  0  0
   -2.2186   -0.6190   -0.1011 C   0  0  0  0  0  0
   -0.9046   -1.1688   -0.0895 C   0  0  0  0  0  0
   -0.7642   -2.5651   -0.1900 C   0  0  0  0  0  0
   -1.9047   -3.3579   -0.3025 C   0  0  0  0  0  0
   -3.1756   -2.7905   -0.3122 C   0  0  0  0  0  0
    0.0185   -0.0688    0.0525 C   0  0  0  0  0  0
   -0.7473    1.1109    0.0677 C   0  0  0  0  0  0
   -2.0736    0.7440    0.0188 N   0  0  0  0  0  0
   -0.3587    2.4965    0.2291 C   0  0  0  0  0  0
    0.9307    2.7523   -0.0575 N   0  0  0  0  0  0
   -1.1653    3.3557    0.5912 O   0  0  0  0  0  0
    1.6194    4.0318    0.1017 C   0  0  0  0  0  0
    1.7686    4.5099    1.5715 C   0  0  0  0  0  0
    2.5657    5.8205    1.7197 C   0  0  0  0  0  0
    3.9165    5.7661    0.9893 C   0  0  0  0  0  0
    3.7307    5.4051   -0.4930 C   0  0  0  0  0  0
    2.9557    4.0860   -0.6780 C   0  0  0  0  0  0
   -4.3585   -0.9862   -0.2169 H   0  0  0  0  0  0
    0.2135   -3.0237   -0.1781 H   0  0  0  0  0  0
   -1.8013   -4.4303   -0.3807 H   0  0  0  0  0  0
   -4.0375   -3.4358   -0.3983 H   0  0  0  0  0  0
   -2.8135    1.4305    0.0533 H   0  0  0  0  0  0
    1.5219    1.9651   -0.2832 H   0  0  0  0  0  0
    0.9907    4.7815   -0.3851 H   0  0  0  0  0  0
    0.7894    4.6362    2.0347 H   0  0  0  0  0  0
    2.2884    3.7371    2.1401 H   0  0  0  0  0  0
    1.9748    6.6482    1.3245 H   0  0  0  0  0  0
    2.7239    6.0397    2.7763 H   0  0  0  0  0  0
    4.4261    6.7264    1.0780 H   0  0  0  0  0  0
    4.5642    5.0301    1.4686 H   0  0  0  0  0  0
    3.1964    6.2113   -0.9978 H   0  0  0  0  0  0
    4.7031    5.3338   -0.9818 H   0  0  0  0  0  0
    3.5973    3.2742   -0.3300 H   0  0  0  0  0  0
    2.7798    3.9164   -1.7413 H   0  0  0  0  0  0
    2.0814   -0.8415   -1.0149 C   0  0  0  0  0  0
    1.3884   -0.2550    0.1323 N   0  0  0  0  0  0
    2.0811    0.1612    1.2617 C   0  0  0  0  0  0
    1.5621    0.5408    2.5182 C   0  0  0  0  0  0
    2.6418    0.8904    3.3032 C   0  0  0  0  0  0
    3.7245    0.6962    2.4957 N   0  0  0  0  0  0
    3.4000    0.2532    1.2770 N   0  0  0  0  0  0
    4.6835    0.8584    2.7685 H   0  0  0  0  0  0
    2.7635   -0.1141   -1.4565 H   0  0  0  0  0  0
    1.3895   -1.1623   -1.7950 H   0  0  0  0  0  0
    2.6620   -1.7111   -0.7051 H   0  0  0  0  0  0
    0.5218    0.5644    2.8085 H   0  0  0  0  0  0
    2.7415    1.2445    4.3187 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 46  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 38 42  2  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 39 47  1  0  0  0
 40 48  1  0  0  0
 40 41  1  0  0  0
 41 43  1  0  0  0
 41 42  1  0  0  0
M  END
> <s_m_entry_id>
7429

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34108.0525581412

> <r_psp_Prime_Solv_GB>
-5185.31463119646

> <r_psp_Prime_Coulomb>
-26472.1035625929

> <r_psp_Prime_vdW>
-4058.15910380493

> <r_psp_Prime_Covalent>
4426.87025162331

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2172.93546705418

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.157511128517

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.572083398318

> <r_psp_Prime_Bond_SGB>
49980.434335653

> <r_psp_Prime_Angle_Covalent>
2224.44912227325

> <r_psp_Prime_Angle_SGB>
-21650.547705237

> <r_psp_Prime_Torsion_Covalent>
1733.84904595175

> <r_psp_Prime_NB14_LJ>
4240.38127925854

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25577.0996191831

> <r_psp_Prime_NB14_SGB>
-15634.6401982119

> <r_psp_Prime_NBShort_LJ>
-7883.69552821464

> <r_psp_Prime_NBShort_Lipo>
-2172.93546705418

> <r_psp_Prime_NBShort_Elec>
-53067.2210429616

> <r_psp_Prime_NBShort_SGB>
18032.9378734651

> <r_psp_Prime_NBLong_LJ>
-414.84485484883

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.01786118556

> <r_psp_Prime_NBLong_SGB>
-1161.96427781881

> <r_psp_Prime_Self_SGB>
-34751.5346590468

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
353

> <i_lp_mmshare_version>
53156

> <s_epik_input>
bjFbbkhdW2NIXVtjSF1jMU4oW0NIM10pYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0087

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0087

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
39.172948

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,46306641-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
118

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-7.21675982131172

> <r_i_glide_ligand_efficiency>
-0.288670392852469

> <r_i_glide_ligand_efficiency_sa>
-0.844077348291836

> <r_i_glide_ligand_efficiency_ln>
-1.7105883464909

> <r_i_glide_gscore>
-7.21675982131172

> <r_i_glide_evdw>
-38.2282257080078

> <r_i_glide_ecoul>
-1.48057818412781

> <r_i_glide_energy>
-39.7088038921356

> <r_i_glide_einternal>
3.71895122528076

> <r_i_glide_emodel>
-54.5222522924305

> <i_i_glide_confnum>
51

> <i_i_glide_posenum>
386

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
46306641

> <s_rge_R1_s_m_title>
46306641

> <s_rge_R1_s_m_entry_id>
16057

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.91

> <s_rge_R1_s_m_smiles>
[*]N(C)c1ccn[nH]1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
36

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
91

> <r_rge_R1_r_sd_MW>
97.1185

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
40.71

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.1539

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CNc1ccn[nH]1

> <i_rge_R1_i_sd_canvasUID>
39

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CNc1ccn[nH]1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
347aace52da70361494d9f2af7116a97e480711376dfc26229581731

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-34.771281453839

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.16442813324466

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.88575900230626

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0599060453358788

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.7579732491531

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
34.321610146736

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.9963431750507

> <r_psp_Lig_Strain_Energy>
7.2496187690974

> <r_psp_Lig_Strain_Coulomb>
1.48742676162765

> <r_psp_Lig_Strain_Covalent>
4.88595987042097

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.147035496171013

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.132881498506777

> <r_psp_Lig_Strain_vdW>
0.596315142371001

> <r_psp_Ligand_Energy>
21.9697640464002

> <r_psp_Ligand_Coulomb>
-8.02332051665174

> <r_psp_Ligand_Covalent>
31.5779667995979

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.65286146755171

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-13.0844609806058

> <r_psp_Ligand_vdW>
13.1524402116116

> <r_psp_Complex_Energy>
-34108.0525581412

> <r_psp_Complex_Coulomb>
-26472.1035625929

> <r_psp_Complex_Covalent>
4426.87025162331

> <r_psp_Complex_Hbond>
-550.157511128517

> <r_psp_Complex_Lipo>
-2172.93546705418

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5185.31463119646

> <r_psp_Complex_vdW>
-4058.15910380493

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-42.0209002228876

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.65185489491341

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.00020086811400688

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0599060453356515

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.9050087453193

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
34.1887286482315

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.5926583174264

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.39085125815356

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.08627688723034

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.24183571577988

> <r_i_glide_lipo>
-3.93787030318365

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.97537474327614

> <r_i_glide_erotb>
0.829983238167626

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2362

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   337.424

> <r_qp_dipole>
     3.167

> <r_qp_SASA>
   587.167

> <r_qp_FOSA>
   256.800

> <r_qp_FISA>
    99.491

> <r_qp_PISA>
   230.877

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1076.965

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0093123

> <r_qp_ACxDN^.5/SA>
   0.0132743

> <r_qp_glob>
   0.8653745

> <r_qp_QPpolrz>
    36.583

> <r_qp_QPlogPC16>
    11.286

> <r_qp_QPlogPoct>
    18.858

> <r_qp_QPlogPw>
    11.323

> <r_qp_QPlogPo/w>
     3.401

> <r_qp_QPlogS>
    -4.459

> <r_qp_CIQPlogS>
    -4.910

> <r_qp_QPlogHERG>
    -4.811

> <r_qp_QPPCaco>
  1128.304

> <r_qp_QPlogBB>
    -0.563

> <r_qp_QPPMDCK>
   563.659

> <r_qp_QPlogKp>
    -2.156

> <r_qp_IP(eV)>
     7.833

> <r_qp_EA(eV)>
     0.469

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.392

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    77.153

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0819753694410034

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,46306641
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
   -3.2791    1.7269   -0.2878 C   0  0  0  0  0  0
   -2.2235    0.8135   -0.1903 C   0  0  0  0  0  0
   -0.8589    1.2183   -0.1575 C   0  0  0  0  0  0
   -0.5692    2.5924   -0.2385 C   0  0  0  0  0  0
   -1.6174    3.5051   -0.3386 C   0  0  0  0  0  0
   -2.9419    3.0782   -0.3613 C   0  0  0  0  0  0
   -0.0575    0.0251   -0.0442 C   0  0  0  0  0  0
   -0.9405   -1.0638   -0.0401 C   0  0  0  0  0  0
   -2.2234   -0.5587   -0.1065 N   0  0  0  0  0  0
   -0.6572   -2.4773    0.1174 C   0  0  0  0  0  0
   -1.6393   -3.3034   -0.2984 N   0  0  0  0  0  0
    0.4125   -2.8730    0.5825 O   0  0  0  0  0  0
   -1.6118   -4.7664   -0.2406 C   0  0  0  0  0  0
   -1.6561   -5.3682    1.1896 C   0  0  0  0  0  0
   -1.6761   -6.9093    1.2107 C   0  0  0  0  0  0
   -2.7699   -7.4922    0.3014 C   0  0  0  0  0  0
   -2.6359   -6.9677   -1.1373 C   0  0  0  0  0  0
   -2.6317   -5.4274   -1.1996 C   0  0  0  0  0  0
   -4.3112    1.4095   -0.3084 H   0  0  0  0  0  0
    0.4521    2.9435   -0.2260 H   0  0  0  0  0  0
   -1.3988    4.5612   -0.4007 H   0  0  0  0  0  0
   -3.7292    3.8137   -0.4397 H   0  0  0  0  0  0
   -3.0338   -1.1605   -0.0892 H   0  0  0  0  0  0
   -2.5077   -2.8933   -0.6080 H   0  0  0  0  0  0
   -0.6395   -5.0649   -0.6416 H   0  0  0  0  0  0
   -0.8081   -5.0176    1.7793 H   0  0  0  0  0  0
   -2.5569   -5.0131    1.6926 H   0  0  0  0  0  0
   -0.7030   -7.2856    0.8910 H   0  0  0  0  0  0
   -1.8155   -7.2636    2.2327 H   0  0  0  0  0  0
   -2.7157   -8.5816    0.3061 H   0  0  0  0  0  0
   -3.7534   -7.2332    0.6966 H   0  0  0  0  0  0
   -1.7130   -7.3496   -1.5766 H   0  0  0  0  0  0
   -3.4474   -7.3605   -1.7514 H   0  0  0  0  0  0
   -3.6338   -5.0819   -0.9401 H   0  0  0  0  0  0
   -2.4441   -5.1100   -2.2265 H   0  0  0  0  0  0
    2.7359    2.5801    2.5402 C   0  0  0  0  0  0
    1.8722    1.6104    1.8855 N   0  0  0  0  0  0
    2.2522    0.7299    0.9011 C   0  0  0  0  0  0
    1.4041    0.0029    0.0357 C   0  0  0  0  0  0
    2.2629   -0.7487   -0.7500 C   0  0  0  0  0  0
    3.5194   -0.4333   -0.3229 N   0  0  0  0  0  0
    3.5229    0.4584    0.6692 N   0  0  0  0  0  0
    4.3724   -0.8194   -0.7015 H   0  0  0  0  0  0
    2.2287    3.0088    3.4045 H   0  0  0  0  0  0
    2.9753    3.3926    1.8537 H   0  0  0  0  0  0
    3.6672    2.1207    2.8732 H   0  0  0  0  0  0
    0.9024    1.8904    1.9156 H   0  0  0  0  0  0
    2.0995   -1.4573   -1.5486 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 46  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 47  1  0  0  0
 38 42  2  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 40 48  1  0  0  0
 40 41  1  0  0  0
 41 43  1  0  0  0
 41 42  1  0  0  0
M  END
> <s_m_entry_id>
7368

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34119.8838652873

> <r_psp_Prime_Solv_GB>
-5189.29684824488

> <r_psp_Prime_Coulomb>
-26469.4316833896

> <r_psp_Prime_vdW>
-4064.42375742793

> <r_psp_Prime_Covalent>
4425.42799003984

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.73842140367

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.168610873543

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.64920127206

> <r_psp_Prime_Bond_SGB>
49977.0441200672

> <r_psp_Prime_Angle_Covalent>
2224.72465197814

> <r_psp_Prime_Angle_SGB>
-21652.8008892961

> <r_psp_Prime_Torsion_Covalent>
1732.05413678964

> <r_psp_Prime_NB14_LJ>
4237.27097393886

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25600.1004215797

> <r_psp_Prime_NB14_SGB>
-15635.4681712719

> <r_psp_Prime_NBShort_LJ>
-7886.85772064301

> <r_psp_Prime_NBShort_Lipo>
-2175.73842140367

> <r_psp_Prime_NBShort_Elec>
-53088.7835287075

> <r_psp_Prime_NBShort_SGB>
18033.2967664734

> <r_psp_Prime_NBLong_LJ>
-414.837010723784

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.2514237382

> <r_psp_Prime_NBLong_SGB>
-1164.45445707344

> <r_psp_Prime_Self_SGB>
-34746.914217144

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
292

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKFtjSF1bbkhdbjMpYzNbTkhdW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0004

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0004

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
38.913711

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,46306641-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
119

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-7.74284800818777

> <r_i_glide_ligand_efficiency>
-0.309713920327511

> <r_i_glide_ligand_efficiency_sa>
-0.905608995837407

> <r_i_glide_ligand_efficiency_ln>
-1.83528701237128

> <r_i_glide_gscore>
-7.74284800818777

> <r_i_glide_evdw>
-42.9896430969238

> <r_i_glide_ecoul>
-1.01561379432678

> <r_i_glide_energy>
-44.0052568912506

> <r_i_glide_einternal>
3.30207490921021

> <r_i_glide_emodel>
-62.2369519400384

> <i_i_glide_confnum>
47

> <i_i_glide_posenum>
187

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
46306641

> <s_rge_R1_s_m_title>
46306641

> <s_rge_R1_s_m_entry_id>
16058

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.91

> <s_rge_R1_s_m_smiles>
[*]c1c(NC)[nH]nc1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
36

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
91

> <r_rge_R1_r_sd_MW>
97.1185

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
40.71

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.1539

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CNc1ccn[nH]1

> <i_rge_R1_i_sd_canvasUID>
39

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CNc1ccn[nH]1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
019cbe563dbab4aa87d5991f11ffc9ba12c608474ef5260f58b5949e

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-41.601222279889

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-0.629395420910441

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.85977583312433

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0710057903619372

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.4215016372859

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
29.6494921042549

> <r_psp_MMGBSA_dG_Bind_vdW>
-51.9885873686239

> <r_psp_Lig_Strain_Energy>
5.08586334583529

> <r_psp_Lig_Strain_Coulomb>
-2.75442364132529

> <r_psp_Lig_Strain_Covalent>
4.85997670123737

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0612545995754175

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
1.10536296607469

> <r_psp_Lig_Strain_vdW>
1.93620191942392

> <r_psp_Ligand_Energy>
16.9683977263588

> <r_psp_Ligand_Coulomb>
-9.88647402567796

> <r_psp_Ligand_Covalent>
30.1616883853047

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.79228742890831

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.3945599865468

> <r_psp_Ligand_vdW>
10.8800307821871

> <r_psp_Complex_Energy>
-34119.8838652873

> <r_psp_Complex_Coulomb>
-26469.4316833896

> <r_psp_Complex_Covalent>
4425.42799003984

> <r_psp_Complex_Hbond>
-550.168610873543

> <r_psp_Complex_Lipo>
-2175.73842140367

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.29684824488

> <r_psp_Complex_vdW>
-4064.42375742793

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-46.6870856256792

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
2.12502822037277

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0710057903617098

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.3602470377054

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.5441291381821

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-53.9247892880526

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.66404889119556

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.49607333679334

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.86073636836388

> <r_i_glide_lipo>
-4.01110796203722

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.09390241268944

> <r_i_glide_erotb>
0.6639865905341

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2102

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   337.424

> <r_qp_dipole>
     7.542

> <r_qp_SASA>
   648.044

> <r_qp_FOSA>
   329.584

> <r_qp_FISA>
   115.154

> <r_qp_PISA>
   203.306

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1120.738

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0507569

> <r_qp_ACxDN^.5/SA>
   0.0138880

> <r_qp_glob>
   0.8051873

> <r_qp_QPpolrz>
    38.713

> <r_qp_QPlogPC16>
    11.768

> <r_qp_QPlogPoct>
    21.485

> <r_qp_QPlogPw>
    13.074

> <r_qp_QPlogPo/w>
     3.273

> <r_qp_QPlogS>
    -5.435

> <r_qp_CIQPlogS>
    -4.792

> <r_qp_QPlogHERG>
    -5.654

> <r_qp_QPPCaco>
   801.491

> <r_qp_QPlogBB>
    -0.801

> <r_qp_QPPMDCK>
   389.471

> <r_qp_QPlogKp>
    -2.638

> <r_qp_IP(eV)>
     7.642

> <r_qp_EA(eV)>
     0.416

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.403

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    87.707

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00285592165720031

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,46306641
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
   -3.3241   -1.7042    0.1273 C   0  0  0  0  0  0
   -2.2592   -0.7983    0.0663 C   0  0  0  0  0  0
   -0.8977   -1.2142    0.0442 C   0  0  0  0  0  0
   -0.6212   -2.5927    0.0910 C   0  0  0  0  0  0
   -1.6787   -3.4983    0.1513 C   0  0  0  0  0  0
   -2.9997   -3.0601    0.1684 C   0  0  0  0  0  0
   -0.0836   -0.0256   -0.0239 C   0  0  0  0  0  0
   -0.9579    1.0700   -0.0261 C   0  0  0  0  0  0
   -2.2459    0.5752    0.0111 N   0  0  0  0  0  0
   -0.6643    2.4833   -0.1600 C   0  0  0  0  0  0
   -1.6282    3.3086    0.2972 N   0  0  0  0  0  0
    0.3962    2.8788   -0.6455 O   0  0  0  0  0  0
   -1.5877    4.7722    0.2681 C   0  0  0  0  0  0
   -1.6634    5.4045   -1.1477 C   0  0  0  0  0  0
   -1.6691    6.9459   -1.1372 C   0  0  0  0  0  0
   -2.7293    7.5206   -0.1842 C   0  0  0  0  0  0
   -2.5563    6.9653    1.2386 C   0  0  0  0  0  0
   -2.5719    5.4243    1.2691 C   0  0  0  0  0  0
   -4.3537   -1.3781    0.1414 H   0  0  0  0  0  0
    0.3966   -2.9536    0.0825 H   0  0  0  0  0  0
   -1.4704   -4.5577    0.1858 H   0  0  0  0  0  0
   -3.7943   -3.7905    0.2151 H   0  0  0  0  0  0
   -3.0504    1.1846   -0.0097 H   0  0  0  0  0  0
   -2.4901    2.8997    0.6261 H   0  0  0  0  0  0
   -0.6014    5.0520    0.6479 H   0  0  0  0  0  0
   -0.8339    5.0590   -1.7657 H   0  0  0  0  0  0
   -2.5802    5.0686   -1.6345 H   0  0  0  0  0  0
   -0.6834    7.3071   -0.8396 H   0  0  0  0  0  0
   -1.8356    7.3220   -2.1472 H   0  0  0  0  0  0
   -2.6648    8.6093   -0.1692 H   0  0  0  0  0  0
   -3.7266    7.2786   -0.5550 H   0  0  0  0  0  0
   -1.6136    7.3247    1.6544 H   0  0  0  0  0  0
   -3.3410    7.3565    1.8874 H   0  0  0  0  0  0
   -3.5854    5.0967    1.0313 H   0  0  0  0  0  0
   -2.3589    5.0830    2.2836 H   0  0  0  0  0  0
    6.0918    0.3897   -0.1009 C   0  0  0  0  0  0
    4.8169    0.8024    0.4644 N   0  0  0  0  0  0
    3.5871    0.3079    0.1090 C   0  0  0  0  0  0
    2.3384    0.7749    0.5396 C   0  0  0  0  0  0
    1.3753   -0.0121   -0.0717 C   0  0  0  0  0  0
    2.1186   -0.8869   -0.8188 N   0  0  0  0  0  0
    3.4393   -0.7054   -0.7194 N   0  0  0  0  0  0
    1.7253   -1.6102   -1.4035 H   0  0  0  0  0  0
    6.9127    0.7960    0.4895 H   0  0  0  0  0  0
    6.1910    0.7666   -1.1191 H   0  0  0  0  0  0
    6.1795   -0.6969   -0.1226 H   0  0  0  0  0  0
    4.8580    1.7380    0.8422 H   0  0  0  0  0  0
    2.1584    1.5949    1.2191 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 46  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 47  1  0  0  0
 38 42  2  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 41 43  1  0  0  0
 41 42  1  0  0  0
M  END
> <s_m_entry_id>
7495

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34145.9718441815

> <r_psp_Prime_Solv_GB>
-5185.36192897775

> <r_psp_Prime_Coulomb>
-26498.7918371562

> <r_psp_Prime_vdW>
-4063.86679915034

> <r_psp_Prime_Covalent>
4421.25080199744

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2172.29642551965

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.653121387439

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.118678825177

> <r_psp_Prime_Bond_SGB>
49979.2962791315

> <r_psp_Prime_Angle_Covalent>
2223.50455756226

> <r_psp_Prime_Angle_SGB>
-21660.587850928

> <r_psp_Prime_Torsion_Covalent>
1730.62756561

> <r_psp_Prime_NB14_LJ>
4237.52902691635

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25538.0561853062

> <r_psp_Prime_NB14_SGB>
-15617.2496846272

> <r_psp_Prime_NBShort_LJ>
-7886.38939310678

> <r_psp_Prime_NBShort_Lipo>
-2172.29642551965

> <r_psp_Prime_NBShort_Elec>
-53056.8862358577

> <r_psp_Prime_NBShort_SGB>
18024.0975168989

> <r_psp_Prime_NBLong_LJ>
-415.006432959908

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1020.03821339527

> <r_psp_Prime_NBLong_SGB>
-1162.94049153313

> <r_psp_Prime_Self_SGB>
-34747.9776979199

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
419

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKFtuSF1uMylbY0hdYzNbTkhdW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0006

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0006

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.14513

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,46306641-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
120

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-9.75205999652679

> <r_i_glide_ligand_efficiency>
-0.390082399861071

> <r_i_glide_ligand_efficiency_sa>
-1.14060785533459

> <r_i_glide_ligand_efficiency_ln>
-2.31153046483217

> <r_i_glide_gscore>
-9.75205999652679

> <r_i_glide_evdw>
-42.8225059509277

> <r_i_glide_ecoul>
-3.80305480957031

> <r_i_glide_energy>
-46.625560760498

> <r_i_glide_einternal>
4.76327466964722

> <r_i_glide_emodel>
-66.3703272620717

> <i_i_glide_confnum>
27

> <i_i_glide_posenum>
238

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
46306641

> <s_rge_R1_s_m_title>
46306641

> <s_rge_R1_s_m_entry_id>
16059

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.91

> <s_rge_R1_s_m_smiles>
[*]c1cc([nH]n1)NC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
36

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
91

> <r_rge_R1_r_sd_MW>
97.1185

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
40.71

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.1539

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CNc1ccn[nH]1

> <i_rge_R1_i_sd_canvasUID>
39

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CNc1ccn[nH]1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
01d88d5b5ec8a0bd0d0ed21c58092be2ab0461f1a191f9d6573c8535

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-41.8285877245144

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-1.83339655862801

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.00254314045196

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.55551630425839

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.7222571430775

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
31.6660570317044

> <r_psp_MMGBSA_dG_Bind_vdW>
-53.3860178906148

> <r_psp_Lig_Strain_Energy>
7.02407971821043

> <r_psp_Lig_Strain_Coulomb>
6.39063509479546

> <r_psp_Lig_Strain_Covalent>
3.00274400856587

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0196246033511578

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.3350285541957

> <r_psp_Lig_Strain_vdW>
-1.01464622760409

> <r_psp_Ligand_Energy>
-8.89221572322424

> <r_psp_Ligand_Coulomb>
-38.0426266546152

> <r_psp_Ligand_Covalent>
27.8417330355796

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.04953603908897

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.4762056468673

> <r_psp_Ligand_vdW>
12.8344195817677

> <r_psp_Complex_Energy>
-34145.9718441815

> <r_psp_Complex_Coulomb>
-26498.7918371562

> <r_psp_Complex_Covalent>
4421.25080199744

> <r_psp_Complex_Hbond>
-550.653121387439

> <r_psp_Complex_Lipo>
-2172.29642551965

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5185.36192897775

> <r_psp_Complex_vdW>
-4063.86679915034

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.8526674426757

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-8.22403165346623

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.555516304258163

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.7026325397214

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
33.0010855859018

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-52.3713716630155

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.67314350898057

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.50971526347086

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.91462879233264

> <r_i_glide_lipo>
-4.69115598338725

> <r_i_glide_hbond>
-0.32

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.6933070846917

> <r_i_glide_erotb>
0.6639865905341

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
21

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   337.424

> <r_qp_dipole>
     8.760

> <r_qp_SASA>
   661.194

> <r_qp_FOSA>
   335.510

> <r_qp_FISA>
   110.042

> <r_qp_PISA>
   215.642

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1131.554

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0678171

> <r_qp_ACxDN^.5/SA>
   0.0120993

> <r_qp_glob>
   0.7942423

> <r_qp_QPpolrz>
    39.264

> <r_qp_QPlogPC16>
    11.933

> <r_qp_QPlogPoct>
    21.594

> <r_qp_QPlogPw>
    12.663

> <r_qp_QPlogPo/w>
     3.557

> <r_qp_QPlogS>
    -5.767

> <r_qp_CIQPlogS>
    -4.951

> <r_qp_QPlogHERG>
    -5.890

> <r_qp_QPPCaco>
   896.123

> <r_qp_QPlogBB>
    -0.780

> <r_qp_QPPMDCK>
   439.405

> <r_qp_QPlogKp>
    -2.500

> <r_qp_IP(eV)>
     7.693

> <r_qp_EA(eV)>
     0.673

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.491

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    87.782

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00182469774353138

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,46306679
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
   -3.3599    1.7516   -0.6644 C   0  0  0  0  0  0
   -2.2955    0.8616   -0.4830 C   0  0  0  0  0  0
   -0.9653    1.2919   -0.1961 C   0  0  0  0  0  0
   -0.7364    2.6786   -0.0845 C   0  0  0  0  0  0
   -1.7945    3.5674   -0.2621 C   0  0  0  0  0  0
   -3.0765    3.1108   -0.5473 C   0  0  0  0  0  0
   -0.1513    0.0963   -0.0879 C   0  0  0  0  0  0
   -1.0004   -1.0003   -0.2778 C   0  0  0  0  0  0
   -2.2651   -0.5113   -0.5289 N   0  0  0  0  0  0
   -0.6746   -2.4166   -0.2740 C   0  0  0  0  0  0
   -1.7311   -3.2515   -0.3578 N   0  0  0  0  0  0
    0.4923   -2.8066   -0.2064 O   0  0  0  0  0  0
   -1.6684   -4.7147   -0.3541 C   0  0  0  0  0  0
   -1.2431   -5.3474    0.9984 C   0  0  0  0  0  0
   -1.2383   -6.8887    0.9870 C   0  0  0  0  0  0
   -2.5593   -7.4731    0.4611 C   0  0  0  0  0  0
   -2.9003   -6.9153   -0.9302 C   0  0  0  0  0  0
   -2.9367   -5.3743   -0.9480 C   0  0  0  0  0  0
   -4.3610    1.4099   -0.8826 H   0  0  0  0  0  0
    0.2402    3.0735    0.1420 H   0  0  0  0  0  0
   -1.6170    4.6295   -0.1757 H   0  0  0  0  0  0
   -3.8731    3.8286   -0.6790 H   0  0  0  0  0  0
   -3.0452   -1.1243   -0.7149 H   0  0  0  0  0  0
   -2.6569   -2.8530   -0.3175 H   0  0  0  0  0  0
   -0.8761   -4.9855   -1.0568 H   0  0  0  0  0  0
   -0.2543   -4.9931    1.2921 H   0  0  0  0  0  0
   -1.9379   -5.0194    1.7731 H   0  0  0  0  0  0
   -0.4143   -7.2409    0.3643 H   0  0  0  0  0  0
   -1.0396   -7.2650    1.9915 H   0  0  0  0  0  0
   -2.4938   -8.5610    0.4196 H   0  0  0  0  0  0
   -3.3667   -7.2416    1.1576 H   0  0  0  0  0  0
   -2.1608   -7.2667   -1.6516 H   0  0  0  0  0  0
   -3.8602   -7.3122   -1.2631 H   0  0  0  0  0  0
   -3.8042   -5.0556   -0.3675 H   0  0  0  0  0  0
   -3.0972   -5.0301   -1.9707 H   0  0  0  0  0  0
    1.2033    0.0656    0.1682 N   0  0  0  0  0  0
    2.1094    1.1740    0.4436 C   0  0  2  0  0  0
    3.5772    0.7766    0.6669 C   0  0  0  0  0  0
    3.3002    0.7710    2.1793 C   0  0  2  0  0  0
    2.9932   -0.4151    2.7085 F   0  0  0  0  0  0
    2.1106    1.7005    1.8886 C   0  0  0  0  0  0
    1.9764    1.9239   -0.3359 H   0  0  0  0  0  0
    4.0873    1.2102    2.7931 H   0  0  0  0  0  0
    1.6084   -0.8175    0.4466 H   0  0  0  0  0  0
    3.8890   -0.1706    0.2241 H   0  0  0  0  0  0
    4.2869    1.5456    0.3560 H   0  0  0  0  0  0
    2.3554    2.7617    1.9630 H   0  0  0  0  0  0
    1.2002    1.5206    2.4623 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 37 42  1  0  0  0
 38 39  1  0  0  0
 38 45  1  0  0  0
 38 46  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 43  1  0  0  0
 41 47  1  0  0  0
 41 48  1  0  0  0
M  END
> <s_m_entry_id>
7820

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34097.0542499484

> <r_psp_Prime_Solv_GB>
-5194.56042482665

> <r_psp_Prime_Coulomb>
-26486.4013559498

> <r_psp_Prime_vdW>
-4040.56359676395

> <r_psp_Prime_Covalent>
4450.79392822472

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.88093022632

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.103145648922

> <r_psp_Prime_Packing>
-56.9308331971165

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.995664623215

> <r_psp_Prime_Bond_SGB>
49971.3635425483

> <r_psp_Prime_Angle_Covalent>
2233.07971022653

> <r_psp_Prime_Angle_SGB>
-21656.7113662109

> <r_psp_Prime_Torsion_Covalent>
1749.71855337497

> <r_psp_Prime_NB14_LJ>
4238.79195867437

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25525.6201381947

> <r_psp_Prime_NB14_SGB>
-15617.1554456168

> <r_psp_Prime_NBShort_LJ>
-7864.26229447657

> <r_psp_Prime_NBShort_Lipo>
-2178.88093022632

> <r_psp_Prime_NBShort_Elec>
-53027.3285773324

> <r_psp_Prime_NBShort_SGB>
18017.7015982114

> <r_psp_Prime_NBLong_LJ>
-415.093260961744

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1015.30708318785

> <r_psp_Prime_NBLong_SGB>
-1168.71694089516

> <r_psp_Prime_Self_SGB>
-34741.0418128635

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
744

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtOSF1bQ0BASF0zW0NIMl1bQ0BIXShGKVtDSDJdMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
51.960638

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,46306679-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1405

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-7.57373310071735

> <r_i_glide_ligand_efficiency>
-0.31557221252989

> <r_i_glide_ligand_efficiency_sa>
-0.910267774880089

> <r_i_glide_ligand_efficiency_ln>
-1.81274186696791

> <r_i_glide_gscore>
-7.57373310071735

> <r_i_glide_evdw>
-32.5226974487305

> <r_i_glide_ecoul>
0.518863081932068

> <r_i_glide_energy>
-32.0038343667984

> <r_i_glide_einternal>
15.1722040176392

> <r_i_glide_emodel>
-25.8903547482424

> <i_i_glide_confnum>
100

> <i_i_glide_posenum>
234

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
46306679

> <s_rge_R1_s_m_title>
46306679

> <s_rge_R1_s_m_entry_id>
17137

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.596

> <s_rge_R1_s_m_smiles>
[*]NC1CC(F)C1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
473

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
596

> <r_rge_R1_r_sd_MW>
89.1114

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.02

> <i_rge_R1_i_sd_ChiralCenterCount>
2

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.2462

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NC1CC(F)C1

> <i_rge_R1_i_sd_canvasUID>
538

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NC1CC(F)C1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
36540b3dada372ffc070352204c7902bd1470207617f006641e49928

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-24.9565980024345

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.32876632989064

> <r_psp_MMGBSA_dG_Bind_Covalent>
18.7153641268678

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00554056574060269

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.7339859900826

> <r_psp_MMGBSA_dG_Bind_Packing>
-1.08619076990764

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
19.46382968956

> <r_psp_MMGBSA_dG_Bind_vdW>
-28.9813081631619

> <r_psp_Lig_Strain_Energy>
21.974066943905

> <r_psp_Lig_Strain_Coulomb>
-0.110480208785003

> <r_psp_Lig_Strain_Covalent>
18.7155649949825

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.269234272533979

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.190017501045546

> <r_psp_Lig_Strain_vdW>
3.44819892919591

> <r_psp_Ligand_Energy>
23.153388787824

> <r_psp_Ligand_Coulomb>
-21.1567756769388

> <r_psp_Ligand_Covalent>
41.6720382764406

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.62231189875574

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-7.47247415362376

> <r_psp_Ligand_vdW>
11.7329122407017

> <r_psp_Complex_Energy>
-34097.0542499484

> <r_psp_Complex_Coulomb>
-26486.4013559498

> <r_psp_Complex_Covalent>
4450.79392822472

> <r_psp_Complex_Hbond>
-550.103145648922

> <r_psp_Complex_Lipo>
-2178.88093022632

> <r_psp_Complex_Packing>
-56.9308331971165

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5194.56042482665

> <r_psp_Complex_vdW>
-4040.56359676395

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-46.9306649462887

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.21828612114768

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.00020086811400688

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00554056574037531

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.464751717544

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-1.08619076990769

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
19.2738121885159

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-32.4295070923622

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.03985825010144

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.55978737515215

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-5.97325908564374

> <r_i_glide_lipo>
-4.57027172275231

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.32116624971594

> <r_i_glide_erotb>
0.866010281897614

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2228

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   329.416

> <r_qp_dipole>
     3.783

> <r_qp_SASA>
   636.425

> <r_qp_FOSA>
   377.435

> <r_qp_FISA>
    55.930

> <r_qp_PISA>
   167.068

> <r_qp_WPSA>
    35.991

> <r_qp_volume>
  1102.932

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0129776

> <r_qp_ACxDN^.5/SA>
   0.0055553

> <r_qp_glob>
   0.8111798

> <r_qp_QPpolrz>
    37.012

> <r_qp_QPlogPC16>
    10.232

> <r_qp_QPlogPoct>
    16.196

> <r_qp_QPlogPw>
     7.290

> <r_qp_QPlogPo/w>
     4.339

> <r_qp_QPlogS>
    -5.007

> <r_qp_CIQPlogS>
    -3.963

> <r_qp_QPlogHERG>
    -6.110

> <r_qp_QPPCaco>
   728.478

> <r_qp_QPlogBB>
     0.243

> <r_qp_QPPMDCK>
   611.898

> <r_qp_QPlogKp>
    -3.640

> <r_qp_IP(eV)>
     7.447

> <r_qp_EA(eV)>
     0.224

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.852

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
    35.991

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    59.384

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.000742473686220928

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,46342821
                    3D
 Structure written by MMmdl.
 44 47  0  0  1  0            999 V2000
   -3.2667    1.7024   -0.1886 C   0  0  0  0  0  0
   -2.2157    0.7833   -0.0953 C   0  0  0  0  0  0
   -0.8507    1.1829   -0.0324 C   0  0  0  0  0  0
   -0.5549    2.5572   -0.0734 C   0  0  0  0  0  0
   -1.5987    3.4757   -0.1695 C   0  0  0  0  0  0
   -2.9241    3.0540   -0.2241 C   0  0  0  0  0  0
   -0.0543   -0.0146    0.0632 C   0  0  0  0  0  0
   -0.9402   -1.0997    0.0388 C   0  0  0  0  0  0
   -2.2206   -0.5906   -0.0390 N   0  0  0  0  0  0
   -0.6645   -2.5144    0.1884 C   0  0  0  0  0  0
   -1.6176   -3.3330   -0.3021 N   0  0  0  0  0  0
    0.3744   -2.9162    0.7144 O   0  0  0  0  0  0
   -1.5925   -4.7966   -0.2628 C   0  0  0  0  0  0
   -1.7396   -5.4169    1.1527 C   0  0  0  0  0  0
   -1.7613   -6.9581    1.1541 C   0  0  0  0  0  0
   -2.7854   -7.5280    0.1595 C   0  0  0  0  0  0
   -2.5436   -6.9869   -1.2585 C   0  0  0  0  0  0
   -2.5377   -5.4461   -1.3026 C   0  0  0  0  0  0
   -4.2995    1.3890   -0.2321 H   0  0  0  0  0  0
    0.4672    2.9040   -0.0339 H   0  0  0  0  0  0
   -1.3765    4.5324   -0.2027 H   0  0  0  0  0  0
   -3.7076    3.7942   -0.2969 H   0  0  0  0  0  0
   -3.0321   -1.1908   -0.0415 H   0  0  0  0  0  0
   -2.4606   -2.9177   -0.6699 H   0  0  0  0  0  0
   -0.5931   -5.0894   -0.5952 H   0  0  0  0  0  0
   -0.9365   -5.0742    1.8064 H   0  0  0  0  0  0
   -2.6748   -5.0682    1.5933 H   0  0  0  0  0  0
   -0.7673   -7.3322    0.9033 H   0  0  0  0  0  0
   -1.9763   -7.3242    2.1587 H   0  0  0  0  0  0
   -2.7332   -8.6175    0.1552 H   0  0  0  0  0  0
   -3.7950   -7.2710    0.4837 H   0  0  0  0  0  0
   -1.5888   -7.3620   -1.6302 H   0  0  0  0  0  0
   -3.3047   -7.3738   -1.9373 H   0  0  0  0  0  0
   -3.5570   -5.1045   -1.1142 H   0  0  0  0  0  0
   -2.2741   -5.1168   -2.3090 H   0  0  0  0  0  0
    2.2233   -1.6872   -1.5044 O   0  0  0  0  0  0
    2.3881   -0.7586   -0.5115 C   0  0  0  0  0  0
    3.5943   -0.3329    0.0574 C   0  0  0  0  0  0
    3.4262    0.5743    0.9893 N   0  0  0  0  0  0
    2.1020    0.7420    1.0393 N   0  0  0  0  0  0
    1.4022   -0.0436    0.1590 C   0  0  0  0  0  0
    1.6739    1.3903    1.6845 H   0  0  0  0  0  0
    2.0529   -2.5550   -1.1304 H   0  0  0  0  0  0
    4.5784   -0.6834   -0.2163 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 41  2  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 44  1  0  0  0
 39 40  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
M  END
> <s_m_entry_id>
7208

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34136.5175030389

> <r_psp_Prime_Solv_GB>
-5190.50958437746

> <r_psp_Prime_Coulomb>
-26494.3549000173

> <r_psp_Prime_vdW>
-4047.27419479105

> <r_psp_Prime_Covalent>
4416.64507492757

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.83617171163

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.935139051832

> <r_psp_Prime_Packing>
-55.8446964567879

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.580714238933

> <r_psp_Prime_Bond_SGB>
49980.7062046199

> <r_psp_Prime_Angle_Covalent>
2225.26951507724

> <r_psp_Prime_Angle_SGB>
-21653.9892562448

> <r_psp_Prime_Torsion_Covalent>
1723.79484561139

> <r_psp_Prime_NB14_LJ>
4236.25498319599

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25578.368043129

> <r_psp_Prime_NB14_SGB>
-15632.1639120566

> <r_psp_Prime_NBShort_LJ>
-7868.70043691756

> <r_psp_Prime_NBShort_Lipo>
-2173.83617171163

> <r_psp_Prime_NBShort_Elec>
-53087.8377860467

> <r_psp_Prime_NBShort_SGB>
18032.0803415048

> <r_psp_Prime_NBLong_LJ>
-414.828741069482

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1015.11484290038

> <r_psp_Prime_NBLong_SGB>
-1166.65135596998

> <r_psp_Prime_Self_SGB>
-34750.4916062308

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
132

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W09IXWMxW2NIXW5bbkhdYzEtYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
0.499999999901177

> <r_epik_Ionization_Penalty>
  0.0457

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0457

> <r_epik_State_Penalty>
  0.0388

> <r_epik_Charging_Adjusted_Penalty>
0.0387648399262994

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
28.330573

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,46342821-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1409

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.77189027730804

> <r_i_glide_ligand_efficiency>
-0.365495428221168

> <r_i_glide_ligand_efficiency_sa>
-1.05427124748576

> <r_i_glide_ligand_efficiency_ln>
-2.09951585917636

> <r_i_glide_gscore>
-8.81069027730804

> <r_i_glide_evdw>
-36.9387969970703

> <r_i_glide_ecoul>
-4.59236145019531

> <r_i_glide_energy>
-41.5311584472656

> <r_i_glide_einternal>
2.52326250076294

> <r_i_glide_emodel>
-56.4885245629214

> <i_i_glide_confnum>
79

> <i_i_glide_posenum>
391

> <r_i_glide_eff_state_penalty>
0.0388

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
46342821

> <s_rge_R1_s_m_title>
46342821

> <s_rge_R1_s_m_entry_id>
17141

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.598

> <s_rge_R1_s_m_smiles>
[*]c1c(O)cn[nH]1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
474

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
598

> <r_rge_R1_r_sd_MW>
84.0767

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
48.91

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.464

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Oc1cn[nH]c1

> <i_rge_R1_i_sd_canvasUID>
540

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Oc1cn[nH]c1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
357ecc6652dece36028acb06b1c02dd905b1d49786f661069b765d70

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-36.7628465877351

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-11.0403194999781

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.33082162638675

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.83753396865086

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.4425938637323

> <r_psp_MMGBSA_dG_Bind_Packing>
-5.40295789761558e-005

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
23.5151823017522

> <r_psp_MMGBSA_dG_Bind_vdW>
-33.2883491538487

> <r_psp_Lig_Strain_Energy>
8.00353911088499

> <r_psp_Lig_Strain_Coulomb>
1.71633951921009

> <r_psp_Lig_Strain_Covalent>
6.33102249449943

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0584890517495644

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.18763497236637

> <r_psp_Lig_Strain_vdW>
1.20230112129137

> <r_psp_Ligand_Energy>
-4.50361571734365

> <r_psp_Ligand_Coulomb>
-24.398766574362

> <r_psp_Ligand_Covalent>
19.9077274797709

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.86894551041796

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-7.47298631662051

> <r_psp_Ligand_vdW>
9.32935520428589

> <r_psp_Complex_Energy>
-34136.5175030389

> <r_psp_Complex_Coulomb>
-26494.3549000173

> <r_psp_Complex_Covalent>
4416.64507492757

> <r_psp_Complex_Hbond>
-550.935139051832

> <r_psp_Complex_Lipo>
-2173.83617171163

> <r_psp_Complex_Packing>
-55.8446964567879

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.50958437746

> <r_psp_Complex_vdW>
-4047.27419479105

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-44.7663856985673

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-12.7566590192291

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.837533968650632

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.384104811978

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-5.40295790258938e-005

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
24.7028172741202

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-34.4906502751446

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.53178527448896

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.29767791173344

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.79903612555263

> <r_i_glide_lipo>
-4.5119576402459

> <r_i_glide_hbond>
-0.32

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.15484707964452

> <r_i_glide_erotb>
0.711908509965199

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
602

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   324.382

> <r_qp_dipole>
    10.004

> <r_qp_SASA>
   608.854

> <r_qp_FOSA>
   236.185

> <r_qp_FISA>
   140.628

> <r_qp_PISA>
   232.041

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1048.108

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     4.250

> <r_qp_dip^2/V>
   0.0954948

> <r_qp_ACxDN^.5/SA>
   0.0139607

> <r_qp_glob>
   0.8195766

> <r_qp_QPpolrz>
    36.081

> <r_qp_QPlogPC16>
    11.443

> <r_qp_QPlogPoct>
    21.253

> <r_qp_QPlogPw>
    13.102

> <r_qp_QPlogPo/w>
     2.781

> <r_qp_QPlogS>
    -4.830

> <r_qp_CIQPlogS>
    -4.619

> <r_qp_QPlogHERG>
    -5.558

> <r_qp_QPPCaco>
   459.544

> <r_qp_QPlogBB>
    -1.013

> <r_qp_QPPMDCK>
   213.484

> <r_qp_QPlogKp>
    -3.006

> <r_qp_IP(eV)>
     8.488

> <r_qp_EA(eV)>
     0.757

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.263

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    90.881

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    97.457

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00472982074276385

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,46342821
                    3D
 Structure written by MMmdl.
 44 47  0  0  1  0            999 V2000
   -3.2566    1.7146    0.1701 C   0  0  0  0  0  0
   -2.2059    0.7947    0.0804 C   0  0  0  0  0  0
   -0.8398    1.1923    0.0269 C   0  0  0  0  0  0
   -0.5437    2.5665    0.0775 C   0  0  0  0  0  0
   -1.5868    3.4861    0.1679 C   0  0  0  0  0  0
   -2.9130    3.0657    0.2119 C   0  0  0  0  0  0
   -0.0439   -0.0062   -0.0670 C   0  0  0  0  0  0
   -0.9336   -1.0906   -0.0471 C   0  0  0  0  0  0
   -2.2133   -0.5788    0.0223 N   0  0  0  0  0  0
   -0.6608   -2.5072   -0.1936 C   0  0  0  0  0  0
   -1.6259   -3.3221    0.2794 N   0  0  0  0  0  0
    0.3854   -2.9136   -0.7013 O   0  0  0  0  0  0
   -1.6051   -4.7860    0.2461 C   0  0  0  0  0  0
   -2.5733   -5.4261    1.2706 C   0  0  0  0  0  0
   -2.5848   -6.9669    1.2351 C   0  0  0  0  0  0
   -2.8029   -7.5139   -0.1845 C   0  0  0  0  0  0
   -1.7579   -6.9543   -1.1630 C   0  0  0  0  0  0
   -1.7267   -5.4129   -1.1689 C   0  0  0  0  0  0
   -4.2899    1.4022    0.2070 H   0  0  0  0  0  0
    0.4786    2.9130    0.0492 H   0  0  0  0  0  0
   -1.3632    4.5422    0.2052 H   0  0  0  0  0  0
   -3.6964    3.8061    0.2819 H   0  0  0  0  0  0
   -3.0263   -1.1772    0.0208 H   0  0  0  0  0  0
   -2.4767   -2.9033    0.6245 H   0  0  0  0  0  0
   -0.6135   -5.0811    0.5994 H   0  0  0  0  0  0
   -2.3283   -5.0920    2.2801 H   0  0  0  0  0  0
   -3.5874   -5.0818    1.0606 H   0  0  0  0  0  0
   -1.6388   -7.3439    1.6266 H   0  0  0  0  0  0
   -3.3599   -7.3466    1.9021 H   0  0  0  0  0  0
   -2.7559   -8.6035   -0.1740 H   0  0  0  0  0  0
   -3.8051   -7.2541   -0.5291 H   0  0  0  0  0  0
   -0.7709   -7.3334   -0.8926 H   0  0  0  0  0  0
   -1.9575   -7.3240   -2.1697 H   0  0  0  0  0  0
   -2.6508   -5.0611   -1.6302 H   0  0  0  0  0  0
   -0.9083   -5.0781   -1.8077 H   0  0  0  0  0  0
    1.8472    1.5734   -2.0170 O   0  0  0  0  0  0
    2.2350    0.6941   -1.0409 C   0  0  0  0  0  0
    1.4188   -0.0336   -0.1513 C   0  0  0  0  0  0
    2.1346   -0.7901    0.6568 N   0  0  0  0  0  0
    3.4037   -0.5651    0.3090 N   0  0  0  0  0  0
    3.5281    0.3322   -0.7134 C   0  0  0  0  0  0
    4.1752   -1.0247    0.7713 H   0  0  0  0  0  0
    1.7428    2.4583   -1.6606 H   0  0  0  0  0  0
    4.4943    0.6150   -1.1041 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 41  2  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 41 44  1  0  0  0
M  END
> <s_m_entry_id>
7150

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34133.1843696406

> <r_psp_Prime_Solv_GB>
-5187.18406797595

> <r_psp_Prime_Coulomb>
-26483.7106501902

> <r_psp_Prime_vdW>
-4060.57116462486

> <r_psp_Prime_Covalent>
4416.84216074834

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2171.65525095832

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.652862652073

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.537611527496

> <r_psp_Prime_Bond_SGB>
49984.137487009

> <r_psp_Prime_Angle_Covalent>
2223.7312614038

> <r_psp_Prime_Angle_SGB>
-21655.210993487

> <r_psp_Prime_Torsion_Covalent>
1725.57328781704

> <r_psp_Prime_NB14_LJ>
4235.83810217294

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25587.8632532317

> <r_psp_Prime_NB14_SGB>
-15634.9214258268

> <r_psp_Prime_NBShort_LJ>
-7881.70403216898

> <r_psp_Prime_NBShort_Lipo>
-2171.65525095832

> <r_psp_Prime_NBShort_Elec>
-53091.9194579537

> <r_psp_Prime_NBShort_SGB>
18034.8082703102

> <r_psp_Prime_NBLong_LJ>
-414.705234628815

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1020.34555453173

> <r_psp_Prime_NBLong_SGB>
-1163.36590161585

> <r_psp_Prime_Self_SGB>
-34752.6315043655

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
74

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKGMzW09IXSluW25IXVtjSF0zKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
0.499999999901177

> <r_epik_Ionization_Penalty>
  0.0457

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0457

> <r_epik_State_Penalty>
  0.0388

> <r_epik_Charging_Adjusted_Penalty>
0.0387648399262991

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
30.47105

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,46342821-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1407

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.383005543764

> <r_i_glide_ligand_efficiency>
-0.349291897656833

> <r_i_glide_ligand_efficiency_sa>
-1.00753217754752

> <r_i_glide_ligand_efficiency_ln>
-2.00643789768163

> <r_i_glide_gscore>
-8.421805543764

> <r_i_glide_evdw>
-45.5096664428711

> <r_i_glide_ecoul>
-2.52526259422302

> <r_i_glide_energy>
-48.0349290370941

> <r_i_glide_einternal>
3.24882054328918

> <r_i_glide_emodel>
-69.3099017417117

> <i_i_glide_confnum>
23

> <i_i_glide_posenum>
19

> <r_i_glide_eff_state_penalty>
0.0388

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
46342821

> <s_rge_R1_s_m_title>
46342821

> <s_rge_R1_s_m_entry_id>
17139

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.598

> <s_rge_R1_s_m_smiles>
[*]c1c(O)c[nH]n1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
474

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
598

> <r_rge_R1_r_sd_MW>
84.0767

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
48.91

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.464

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Oc1cn[nH]c1

> <i_rge_R1_i_sd_canvasUID>
540

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Oc1cn[nH]c1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
7495bc9604bc45c9b177fed6139237c52189539acb9e01bec3047951

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-41.8522778763945

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-10.6134103850272

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.84112247232406

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.555257568892443

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.0270654613737

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
32.9815880233627

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.4792549567001

> <r_psp_Lig_Strain_Energy>
1.57880063954613

> <r_psp_Lig_Strain_Coulomb>
-2.26548491535456

> <r_psp_Lig_Strain_Covalent>
3.84132334043819

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0349378575909758

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.000432864030926794

> <r_psp_Lig_Strain_vdW>
-0.0324085071594435

> <r_psp_Ligand_Energy>
3.91894896956211

> <r_psp_Ligand_Coulomb>
-14.1814258621797

> <r_psp_Ligand_Covalent>
22.594512454603

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.10355315946732

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-13.6138756367246

> <r_psp_Ligand_vdW>
10.2232911733307

> <r_psp_Complex_Energy>
-34133.1843696406

> <r_psp_Complex_Coulomb>
-26483.7106501902

> <r_psp_Complex_Covalent>
4416.84216074834

> <r_psp_Complex_Hbond>
-550.652862652073

> <r_psp_Complex_Lipo>
-2171.65525095832

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.18406797595

> <r_psp_Complex_vdW>
-4060.57116462486

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-43.4310785158887

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-8.34792546971221

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.555257568892216

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.0620033189598

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
32.9811551593339

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-47.4468464495449

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.74384491151644

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.61576736727466

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.0171705717131

> <r_i_glide_lipo>
-4.3601712639569

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.11927007849529

> <r_i_glide_erotb>
0.711908509965199

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1260

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   324.382

> <r_qp_dipole>
     4.440

> <r_qp_SASA>
   609.157

> <r_qp_FOSA>
   237.623

> <r_qp_FISA>
   144.650

> <r_qp_PISA>
   226.884

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1047.546

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.0188225

> <r_qp_ACxDN^.5/SA>
   0.0155953

> <r_qp_glob>
   0.8188756

> <r_qp_QPpolrz>
    36.009

> <r_qp_QPlogPC16>
    11.429

> <r_qp_QPlogPoct>
    20.455

> <r_qp_QPlogPw>
    13.588

> <r_qp_QPlogPo/w>
     2.573

> <r_qp_QPlogS>
    -4.738

> <r_qp_CIQPlogS>
    -4.463

> <r_qp_QPlogHERG>
    -5.545

> <r_qp_QPPCaco>
   420.907

> <r_qp_QPlogBB>
    -1.055

> <r_qp_QPPMDCK>
   194.151

> <r_qp_QPlogKp>
    -3.098

> <r_qp_IP(eV)>
     8.228

> <r_qp_EA(eV)>
     0.370

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.198

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    88.978

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    98.127

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0047336908475049

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,46342821
                    3D
 Structure written by MMmdl.
 44 47  0  0  1  0            999 V2000
   -3.4176    1.4328    0.0227 C   0  0  0  0  0  0
   -2.2756    0.6245    0.0020 C   0  0  0  0  0  0
   -0.9584    1.1659   -0.0218 C   0  0  0  0  0  0
   -0.8037    2.5624   -0.0131 C   0  0  0  0  0  0
   -1.9397    3.3694    0.0094 C   0  0  0  0  0  0
   -3.2162    2.8135    0.0252 C   0  0  0  0  0  0
   -0.0492    0.0509   -0.0519 C   0  0  0  0  0  0
   -0.8099   -1.1195   -0.0096 C   0  0  0  0  0  0
   -2.1363   -0.7465    0.0024 N   0  0  0  0  0  0
   -0.4021   -2.5065   -0.0294 C   0  0  0  0  0  0
    0.9287   -2.7005    0.0295 N   0  0  0  0  0  0
   -1.2274   -3.4206   -0.0903 O   0  0  0  0  0  0
    1.6177   -3.9901   -0.0174 C   0  0  0  0  0  0
    1.5510   -4.7132   -1.3896 C   0  0  0  0  0  0
    2.3439   -6.0344   -1.4341 C   0  0  0  0  0  0
    3.7869   -5.8663   -0.9320 C   0  0  0  0  0  0
    3.8172   -5.2592    0.4795 C   0  0  0  0  0  0
    3.0552   -3.9216    0.5534 C   0  0  0  0  0  0
   -4.4139    1.0160    0.0382 H   0  0  0  0  0  0
    0.1799    3.0087   -0.0269 H   0  0  0  0  0  0
   -1.8286    4.4439    0.0140 H   0  0  0  0  0  0
   -4.0738    3.4701    0.0415 H   0  0  0  0  0  0
   -2.8786   -1.4313    0.0158 H   0  0  0  0  0  0
    1.5220   -1.8830    0.0106 H   0  0  0  0  0  0
    1.0865   -4.6462    0.6770 H   0  0  0  0  0  0
    0.5148   -4.9118   -1.6668 H   0  0  0  0  0  0
    1.9612   -4.0520   -2.1548 H   0  0  0  0  0  0
    1.8340   -6.7815   -0.8239 H   0  0  0  0  0  0
    2.3490   -6.4281   -2.4513 H   0  0  0  0  0  0
    4.2967   -6.8305   -0.9337 H   0  0  0  0  0  0
    4.3421   -5.2254   -1.6188 H   0  0  0  0  0  0
    3.3782   -5.9648    1.1866 H   0  0  0  0  0  0
    4.8500   -5.1146    0.7988 H   0  0  0  0  0  0
    3.6245   -3.1841   -0.0150 H   0  0  0  0  0  0
    3.0340   -3.5754    1.5879 H   0  0  0  0  0  0
    1.3200    0.1221   -0.0684 O   0  0  0  0  0  0
    1.9569    0.7198   -1.1257 C   0  0  0  0  0  0
    1.4275    1.2492   -2.3185 C   0  0  0  0  0  0
    2.3527    1.7380   -3.1132 N   0  0  0  0  0  0
    3.4966    1.5267   -2.4539 N   0  0  0  0  0  0
    3.3204    0.9105   -1.2444 C   0  0  0  0  0  0
    4.3910    1.8022   -2.8339 H   0  0  0  0  0  0
    0.3841    1.2723   -2.5959 H   0  0  0  0  0  0
    4.1556    0.6731   -0.6024 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 41  2  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 43  1  0  0  0
 39 40  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 41 44  1  0  0  0
M  END
> <s_m_entry_id>
7246

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34126.0738380871

> <r_psp_Prime_Solv_GB>
-5188.3851371361

> <r_psp_Prime_Coulomb>
-26476.9753844912

> <r_psp_Prime_vdW>
-4061.95390457494

> <r_psp_Prime_Covalent>
4422.28734783596

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2174.59926263203

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.194963101233

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.355053266424

> <r_psp_Prime_Bond_SGB>
49971.6789482418

> <r_psp_Prime_Angle_Covalent>
2225.43482792406

> <r_psp_Prime_Angle_SGB>
-21651.1089494435

> <r_psp_Prime_Torsion_Covalent>
1729.49746664547

> <r_psp_Prime_NB14_LJ>
4236.44116801257

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25548.1039085988

> <r_psp_Prime_NB14_SGB>
-15622.5840740727

> <r_psp_Prime_NBShort_LJ>
-7883.42770736059

> <r_psp_Prime_NBShort_Lipo>
-2174.59926263203

> <r_psp_Prime_NBShort_Elec>
-53042.1737252474

> <r_psp_Prime_NBShort_SGB>
18023.1257397919

> <r_psp_Prime_NBLong_LJ>
-414.967365226921

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.09443215751

> <r_psp_Prime_NBLong_SGB>
-1164.84426800241

> <r_psp_Prime_Self_SGB>
-34744.6525336512

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
170

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbbkhdbltjSF1jMU9jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.042563

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,46342821-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1406

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.18453711286806

> <r_i_glide_ligand_efficiency>
-0.341022379702836

> <r_i_glide_ligand_efficiency_sa>
-0.983678760141188

> <r_i_glide_ligand_efficiency_ln>
-1.95893529504536

> <r_i_glide_gscore>
-8.18453711286806

> <r_i_glide_evdw>
-47.2181816101074

> <r_i_glide_ecoul>
-1.43386614322662

> <r_i_glide_energy>
-48.652047753334

> <r_i_glide_einternal>
6.3832540512085

> <r_i_glide_emodel>
-68.7724965386155

> <i_i_glide_confnum>
85

> <i_i_glide_posenum>
391

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
46342821

> <s_rge_R1_s_m_title>
46342821

> <s_rge_R1_s_m_entry_id>
17138

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.598

> <s_rge_R1_s_m_smiles>
[*]Oc1cn[nH]c1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
474

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
598

> <r_rge_R1_r_sd_MW>
84.0767

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
48.91

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.464

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Oc1cn[nH]c1

> <i_rge_R1_i_sd_canvasUID>
540

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Oc1cn[nH]c1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
d5443bbeceaac88b1b60c34ae2ec77293496d745beefae3b7c2ed4e8

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-42.4664154717684

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-7.63206332437767

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.07708167359579

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0973580180522049

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.5189789650813

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
33.3549350497988

> <r_psp_MMGBSA_dG_Bind_vdW>
-49.6500318875596

> <r_psp_Lig_Strain_Energy>
4.74866611114118

> <r_psp_Lig_Strain_Coulomb>
0.770084892115909

> <r_psp_Lig_Strain_Covalent>
4.07728254170749

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.00864169728470499

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.519125086313664

> <r_psp_Lig_Strain_vdW>
0.429065460916139

> <r_psp_Ligand_Energy>
11.643618118503

> <r_psp_Ligand_Coulomb>
-10.4275072237815

> <r_psp_Ligand_Covalent>
27.8037403409536

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.55565132947164

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-15.1882918233109

> <r_psp_Ligand_vdW>
11.0113281541133

> <r_psp_Complex_Energy>
-34126.0738380871

> <r_psp_Complex_Coulomb>
-26476.9753844912

> <r_psp_Complex_Covalent>
4422.28734783596

> <r_psp_Complex_Hbond>
-550.194963101233

> <r_psp_Complex_Lipo>
-2174.59926263203

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.3851371361

> <r_psp_Complex_vdW>
-4061.95390457494

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-47.2150815828572

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-8.40214821653353

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0973580180519775

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.5103372677918

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
33.8740601361151

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.07909734848

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.76943397799035

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.65415096698553

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.164161879224

> <r_i_glide_lipo>
-4.58704706401186

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.88653537104926

> <r_i_glide_erotb>
0.889885637456499

> <r_i_glide_esite>
-0.0248513132740784

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1608

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   324.382

> <r_qp_dipole>
     4.636

> <r_qp_SASA>
   585.573

> <r_qp_FOSA>
   220.364

> <r_qp_FISA>
   133.777

> <r_qp_PISA>
   231.432

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1040.475

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0206540

> <r_qp_ACxDN^.5/SA>
   0.0133104

> <r_qp_glob>
   0.8480187

> <r_qp_QPpolrz>
    35.128

> <r_qp_QPlogPC16>
    11.143

> <r_qp_QPlogPoct>
    18.604

> <r_qp_QPlogPw>
    11.557

> <r_qp_QPlogPo/w>
     2.928

> <r_qp_QPlogS>
    -4.432

> <r_qp_CIQPlogS>
    -4.656

> <r_qp_QPlogHERG>
    -5.095

> <r_qp_QPPCaco>
   533.694

> <r_qp_QPlogBB>
    -0.918

> <r_qp_QPPMDCK>
   250.949

> <r_qp_QPlogKp>
    -2.786

> <r_qp_IP(eV)>
     8.405

> <r_qp_EA(eV)>
     0.565

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.288

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    92.900

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    87.337

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0196443322946289

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,48552522
                    3D
 Structure written by MMmdl.
 43 46  0  0  1  0            999 V2000
   -3.2926    1.7067   -0.2669 C   0  0  0  0  0  0
   -2.2380    0.7940   -0.1536 C   0  0  0  0  0  0
   -0.8760    1.2007   -0.0743 C   0  0  0  0  0  0
   -0.5875    2.5764   -0.1241 C   0  0  0  0  0  0
   -1.6346    3.4888   -0.2384 C   0  0  0  0  0  0
   -2.9570    3.0599   -0.3066 C   0  0  0  0  0  0
   -0.0753    0.0073    0.0433 C   0  0  0  0  0  0
   -0.9554   -1.0831    0.0044 C   0  0  0  0  0  0
   -2.2370   -0.5794   -0.0919 N   0  0  0  0  0  0
   -0.6730   -2.4982    0.1495 C   0  0  0  0  0  0
   -1.6442   -3.3207   -0.2973 N   0  0  0  0  0  0
    0.3871   -2.8974    0.6330 O   0  0  0  0  0  0
   -1.6166   -4.7842   -0.2537 C   0  0  0  0  0  0
   -1.6905   -5.3999    1.1695 C   0  0  0  0  0  0
   -1.7191   -6.9412    1.1779 C   0  0  0  0  0  0
   -2.7936   -7.5115    0.2384 C   0  0  0  0  0  0
   -2.6224   -6.9759   -1.1919 C   0  0  0  0  0  0
   -2.6160   -5.4353   -1.2405 C   0  0  0  0  0  0
   -4.3230    1.3874   -0.3228 H   0  0  0  0  0  0
    0.4316    2.9300   -0.0752 H   0  0  0  0  0  0
   -1.4169    4.5463   -0.2747 H   0  0  0  0  0  0
   -3.7435    3.7953   -0.3941 H   0  0  0  0  0  0
   -3.0459   -1.1832   -0.1072 H   0  0  0  0  0  0
   -2.5062   -2.9086   -0.6222 H   0  0  0  0  0  0
   -0.6364   -5.0787   -0.6375 H   0  0  0  0  0  0
   -0.8521   -5.0586    1.7782 H   0  0  0  0  0  0
   -2.5994   -5.0455    1.6580 H   0  0  0  0  0  0
   -0.7409   -7.3210    0.8788 H   0  0  0  0  0  0
   -1.8853   -7.3026    2.1935 H   0  0  0  0  0  0
   -2.7448   -8.6011    0.2354 H   0  0  0  0  0  0
   -3.7850   -7.2509    0.6125 H   0  0  0  0  0  0
   -1.6883   -7.3540   -1.6100 H   0  0  0  0  0  0
   -3.4174   -7.3632   -1.8302 H   0  0  0  0  0  0
   -3.6232   -5.0915   -0.9991 H   0  0  0  0  0  0
   -2.4056   -5.1085   -2.2600 H   0  0  0  0  0  0
    1.7293    2.3254    3.0122 N   0  0  0  0  0  0
    1.9400    1.5880    2.1460 C   0  0  0  0  0  0
    2.2030    0.6619    1.0559 C   0  0  0  0  0  0
    1.3827   -0.0185    0.1681 C   0  0  0  0  0  0
    2.2889   -0.7504   -0.6013 C   0  0  0  0  0  0
    3.5411   -0.5657   -0.2576 N   0  0  0  0  0  0
    3.4974    0.3373    0.8037 O   0  0  0  0  0  0
    2.0277   -1.4162   -1.4107 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  3  0  0  0
 37 38  1  0  0  0
 38 42  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 40 41  2  0  0  0
 40 43  1  0  0  0
 41 42  1  0  0  0
M  END
> <s_m_entry_id>
7171

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34095.9693669921

> <r_psp_Prime_Solv_GB>
-5197.14537080766

> <r_psp_Prime_Coulomb>
-26435.1128247435

> <r_psp_Prime_vdW>
-4065.78947258804

> <r_psp_Prime_Covalent>
4418.64420961756

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2170.21377817321

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.099596309639

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.545825911786

> <r_psp_Prime_Bond_SGB>
49969.4168020561

> <r_psp_Prime_Angle_Covalent>
2222.63433630161

> <r_psp_Prime_Angle_SGB>
-21644.7888755549

> <r_psp_Prime_Torsion_Covalent>
1727.46404740416

> <r_psp_Prime_NB14_LJ>
4236.04904061709

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25592.3773242669

> <r_psp_Prime_NB14_SGB>
-15631.4990070203

> <r_psp_Prime_NBShort_LJ>
-7886.56933602892

> <r_psp_Prime_NBShort_Lipo>
-2170.21377817321

> <r_psp_Prime_NBShort_Elec>
-53048.7082447529

> <r_psp_Prime_NBShort_SGB>
18019.4629678018

> <r_psp_Prime_NBLong_LJ>
-415.269177176208

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1021.21809574258

> <r_psp_Prime_NBLong_SGB>
-1168.33810342613

> <r_psp_Prime_Self_SGB>
-34741.3991546642

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
95

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKGMzQyNOKVtjSF1ubzMpYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.310505

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,48552522-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
122

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.34957715595024

> <r_i_glide_ligand_efficiency>
-0.33398308623801

> <r_i_glide_ligand_efficiency_sa>
-0.976572467375196

> <r_i_glide_ligand_efficiency_ln>
-1.97910000259633

> <r_i_glide_gscore>
-8.34957715595024

> <r_i_glide_evdw>
-49.472412109375

> <r_i_glide_ecoul>
0.514558553695679

> <r_i_glide_energy>
-48.9578535556793

> <r_i_glide_einternal>
2.74536204338074

> <r_i_glide_emodel>
-71.6418314790454

> <i_i_glide_confnum>
32

> <i_i_glide_posenum>
201

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
48552522

> <s_rge_R1_s_m_title>
48552522

> <s_rge_R1_s_m_entry_id>
16061

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.92

> <s_rge_R1_s_m_smiles>
[*]c1c(C#N)onc1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
37

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
92

> <r_rge_R1_r_sd_MW>
94.0715

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
3

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
49.82

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.4092

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
N#Cc1ccno1

> <i_rge_R1_i_sd_canvasUID>
40

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
N#Cc1ccno1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
564df87b668dc67bf06c736a62368e797db2fdbd531ba3dc3dd6cf16

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-43.0206906420208

> <r_psp_MMGBSA_dG_Bind_Coulomb>
4.50038931771633

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.06119478848632

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00199122645756233

> <r_psp_MMGBSA_dG_Bind_Lipo>
-18.6631105965489

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
19.4229167146805

> <r_psp_MMGBSA_dG_Bind_vdW>
-52.340089639803

> <r_psp_Lig_Strain_Energy>
5.40522205118332

> <r_psp_Lig_Strain_Coulomb>
-2.23472490404349

> <r_psp_Lig_Strain_Covalent>
4.0613956565993

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.115023203863813

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
1.15389904295418

> <r_psp_Lig_Strain_vdW>
2.30962905180952

> <r_psp_Ligand_Energy>
42.3023643837498

> <r_psp_Ligand_Coulomb>
19.3025998817681

> <r_psp_Ligand_Covalent>
24.1764890076649

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.02603523918386

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.0165071597491

> <r_psp_Ligand_vdW>
9.86581789324984

> <r_psp_Complex_Energy>
-34095.9693669921

> <r_psp_Complex_Coulomb>
-26435.1128247435

> <r_psp_Complex_Covalent>
4418.64420961756

> <r_psp_Complex_Hbond>
-550.099596309639

> <r_psp_Complex_Lipo>
-2170.21377817321

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5197.14537080766

> <r_psp_Complex_vdW>
-4065.78947258804

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.4259126931502

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
6.73511422171941

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00199122645733496

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-18.7781338004074

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
18.2690176717279

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-54.6497186916172

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.72082762568083

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.58124143852125

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.1971929082233

> <r_i_glide_lipo>
-3.82346341371097

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.80441428996118

> <r_i_glide_erotb>
0.674737370136306

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1308

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   334.377

> <r_qp_dipole>
    11.734

> <r_qp_SASA>
   629.569

> <r_qp_FOSA>
   239.832

> <r_qp_FISA>
   172.849

> <r_qp_PISA>
   216.888

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1082.857

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.1271527

> <r_qp_ACxDN^.5/SA>
   0.0123548

> <r_qp_glob>
   0.8100324

> <r_qp_QPpolrz>
    37.327

> <r_qp_QPlogPC16>
    11.444

> <r_qp_QPlogPoct>
    19.997

> <r_qp_QPlogPw>
    11.570

> <r_qp_QPlogPo/w>
     2.687

> <r_qp_QPlogS>
    -6.211

> <r_qp_CIQPlogS>
    -5.592

> <r_qp_QPlogHERG>
    -5.640

> <r_qp_QPPCaco>
   227.391

> <r_qp_QPlogBB>
    -1.374

> <r_qp_QPPMDCK>
    99.793

> <r_qp_QPlogKp>
    -3.653

> <r_qp_IP(eV)>
     8.727

> <r_qp_EA(eV)>
     1.013

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.329

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
    84.861

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   101.135

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
4.57167581165809e-005

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,48553872
                    3D
 Structure written by MMmdl.
 49 52  0  0  1  0            999 V2000
   -2.6638    1.2748   -1.2288 C   0  0  0  0  0  0
   -1.4795    0.7765   -0.6744 C   0  0  0  0  0  0
   -1.4204   -0.4638    0.0217 C   0  0  0  0  0  0
   -2.6081   -1.2039    0.1661 C   0  0  0  0  0  0
   -3.7903   -0.7102   -0.3821 C   0  0  0  0  0  0
   -3.8133    0.5019   -1.0659 C   0  0  0  0  0  0
   -0.0483   -0.6652    0.4363 C   0  0  0  0  0  0
    0.6661    0.4713    0.0297 C   0  0  0  0  0  0
   -0.2061    1.2934   -0.6553 N   0  0  0  0  0  0
    2.0817    0.7599    0.1756 C   0  0  0  0  0  0
    2.4323    2.0406   -0.0631 N   0  0  0  0  0  0
    2.8883   -0.1182    0.4861 O   0  0  0  0  0  0
    3.7877    2.5882    0.0279 C   0  0  0  0  0  0
    3.9544    3.9172   -0.7485 C   0  0  0  0  0  0
    5.3684    4.5225   -0.6458 C   0  0  0  0  0  0
    5.8452    4.6429    0.8105 C   0  0  0  0  0  0
    5.7760    3.2881    1.5331 C   0  0  0  0  0  0
    4.3706    2.6587    1.4652 C   0  0  0  0  0  0
   -2.6971    2.2161   -1.7576 H   0  0  0  0  0  0
   -2.6087   -2.1470    0.6925 H   0  0  0  0  0  0
   -4.7036   -1.2771   -0.2755 H   0  0  0  0  0  0
   -4.7473    0.8538   -1.4791 H   0  0  0  0  0  0
    0.0971    2.1625   -1.0699 H   0  0  0  0  0  0
    1.6962    2.7153   -0.2079 H   0  0  0  0  0  0
    4.4329    1.8870   -0.5078 H   0  0  0  0  0  0
    3.6999    3.7745   -1.8000 H   0  0  0  0  0  0
    3.2500    4.6490   -0.3496 H   0  0  0  0  0  0
    6.0687    3.9005   -1.2053 H   0  0  0  0  0  0
    5.3868    5.5028   -1.1233 H   0  0  0  0  0  0
    6.8659    5.0265    0.8373 H   0  0  0  0  0  0
    5.2299    5.3729    1.3388 H   0  0  0  0  0  0
    6.4989    2.6035    1.0865 H   0  0  0  0  0  0
    6.0773    3.4073    2.5746 H   0  0  0  0  0  0
    3.7031    3.2589    2.0856 H   0  0  0  0  0  0
    4.4067    1.6646    1.9127 H   0  0  0  0  0  0
    0.4441   -1.7299    1.1316 N   0  0  0  0  0  0
    0.4838   -2.8787    0.5762 C   0  0  0  0  0  0
    0.9685   -4.1480    1.2571 C   0  0  0  0  0  0
    1.5898   -4.9562    0.1230 C   0  0  0  0  0  0
    0.6742   -4.6950   -1.0624 C   0  0  0  0  0  0
    0.0856   -3.2941   -0.8483 C   0  0  0  0  0  0
    1.6804   -3.9442    2.0584 H   0  0  0  0  0  0
    0.1227   -4.6881    1.6856 H   0  0  0  0  0  0
    2.6027   -4.6066   -0.0879 H   0  0  0  0  0  0
    1.6497   -6.0189    0.3613 H   0  0  0  0  0  0
    1.2145   -4.7698   -2.0070 H   0  0  0  0  0  0
   -0.1265   -5.4361   -1.0921 H   0  0  0  0  0  0
   -0.9991   -3.3162   -0.9553 H   0  0  0  0  0  0
    0.4834   -2.5849   -1.5757 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  2  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 38 42  1  0  0  0
 38 43  1  0  0  0
 39 40  1  0  0  0
 39 44  1  0  0  0
 39 45  1  0  0  0
 40 41  1  0  0  0
 40 46  1  0  0  0
 40 47  1  0  0  0
 41 48  1  0  0  0
 41 49  1  0  0  0
M  END
> <s_m_entry_id>
7854

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34112.2446380616

> <r_psp_Prime_Solv_GB>
-5184.48916214192

> <r_psp_Prime_Coulomb>
-26476.8257233013

> <r_psp_Prime_vdW>
-4056.78099519627

> <r_psp_Prime_Covalent>
4427.54414949016

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.31219317152

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.12817975323

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.096504765562

> <r_psp_Prime_Bond_SGB>
49966.5388304974

> <r_psp_Prime_Angle_Covalent>
2224.9415233123

> <r_psp_Prime_Angle_SGB>
-21651.5620093763

> <r_psp_Prime_Torsion_Covalent>
1734.5061214123

> <r_psp_Prime_NB14_LJ>
4239.5733465678

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25548.5064992455

> <r_psp_Prime_NB14_SGB>
-15619.6481466885

> <r_psp_Prime_NBShort_LJ>
-7881.38335577592

> <r_psp_Prime_NBShort_Lipo>
-2175.31219317152

> <r_psp_Prime_NBShort_Elec>
-53040.3885875155

> <r_psp_Prime_NBShort_SGB>
18016.7758822267

> <r_psp_Prime_NBLong_LJ>
-414.970985988151

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1015.0563649687

> <r_psp_Prime_NBLong_SGB>
-1158.72983490349

> <r_psp_Prime_Self_SGB>
-34737.8638838977

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
778

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIMl0xW0NIMl1bQ0gyXVtDSDJdQzE9TmMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0004

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0004

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
45.243667

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,48553872-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1410

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.04268125002614

> <r_i_glide_ligand_efficiency>
-0.335111718751089

> <r_i_glide_ligand_efficiency_sa>
-0.96662946372347

> <r_i_glide_ligand_efficiency_ln>
-1.9249826777259

> <r_i_glide_gscore>
-8.04268125002614

> <r_i_glide_evdw>
-38.8150177001953

> <r_i_glide_ecoul>
-0.955021619796753

> <r_i_glide_energy>
-39.7700393199921

> <r_i_glide_einternal>
4.73465585708618

> <r_i_glide_emodel>
-54.8343392251106

> <i_i_glide_confnum>
142

> <i_i_glide_posenum>
285

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
48553872

> <s_rge_R1_s_m_title>
48553872

> <s_rge_R1_s_m_entry_id>
17142

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.599

> <s_rge_R1_s_m_smiles>
[*]N=C1CCCC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
475

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
599

> <r_rge_R1_r_sd_MW>
83.1317

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
23.85

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.7728

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
N=C1CCCC1

> <i_rge_R1_i_sd_canvasUID>
541

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
N=C1CCCC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
ad8f07cbf06b4289ce6cad7a3324c70e3e2f376411af696340e04d44

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-41.2490469189725

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-7.91170481607332

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.24383125313398

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0305746700494183

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.0729976918915

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
33.251785235474

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.7293862294723

> <r_psp_Lig_Strain_Energy>
4.97924476246091

> <r_psp_Lig_Strain_Coulomb>
1.54730075872767

> <r_psp_Lig_Strain_Covalent>
2.24403212124822

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.020773474661119

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.62555942633675

> <r_psp_Lig_Strain_vdW>
1.79269783416061

> <r_psp_Ligand_Energy>
24.2554495911518

> <r_psp_Ligand_Coulomb>
-9.99820454220593

> <r_psp_Ligand_Covalent>
34.893792415621

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.71456314214815

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.189167014803

> <r_psp_Ligand_vdW>
12.2635918746878

> <r_psp_Complex_Energy>
-34112.2446380616

> <r_psp_Complex_Coulomb>
-26476.8257233013

> <r_psp_Complex_Covalent>
4427.54414949016

> <r_psp_Complex_Hbond>
-550.12817975323

> <r_psp_Complex_Lipo>
-2175.31219317152

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5184.48916214192

> <r_psp_Complex_vdW>
-4056.78099519627

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-46.2282916813783

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-9.45900557484129

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.00020086811400688

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0305746700491909

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.0937711665474

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
33.8773446618125

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-47.5220840636375

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.71871028829052

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.57806543243578

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.87278972313702

> <r_i_glide_lipo>
-4.31540294861649

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.35885618317777

> <r_i_glide_erotb>
0.715582009747401

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1805

> <s_epik_Chemistry_Notes>
This compound has an imine and may undergo hydrolysis.

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   323.437

> <r_qp_dipole>
     5.317

> <r_qp_SASA>
   651.474

> <r_qp_FOSA>
   418.964

> <r_qp_FISA>
    65.885

> <r_qp_PISA>
   166.625

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1129.699

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0250256

> <r_qp_ACxDN^.5/SA>
   0.0075978

> <r_qp_glob>
   0.8052111

> <r_qp_QPpolrz>
    38.079

> <r_qp_QPlogPC16>
    10.795

> <r_qp_QPlogPoct>
    17.127

> <r_qp_QPlogPw>
     8.363

> <r_qp_QPlogPo/w>
     4.437

> <r_qp_QPlogS>
    -6.035

> <r_qp_CIQPlogS>
    -4.832

> <r_qp_QPlogHERG>
    -5.479

> <r_qp_QPPCaco>
  2350.230

> <r_qp_QPlogBB>
    -0.355

> <r_qp_QPPMDCK>
  1245.881

> <r_qp_QPlogKp>
    -1.763

> <r_qp_IP(eV)>
     8.105

> <r_qp_EA(eV)>
     0.439

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.751

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    68.254

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00515145536359217

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,48577334
                    3D
 Structure written by MMmdl.
 43 46  0  0  1  0            999 V2000
   -3.3540    1.7635    0.0225 C   0  0  0  0  0  0
   -2.2089    0.9617   -0.0423 C   0  0  0  0  0  0
   -2.2616   -0.4623   -0.0215 C   0  0  0  0  0  0
   -3.5253   -1.0740    0.0867 C   0  0  0  0  0  0
   -4.6682   -0.2795    0.1539 C   0  0  0  0  0  0
   -4.5809    1.1085    0.1200 C   0  0  0  0  0  0
   -0.9030   -0.9523   -0.1075 C   0  0  0  0  0  0
   -0.0760    0.1826   -0.1660 C   0  0  0  0  0  0
   -0.8815    1.3005   -0.1363 N   0  0  0  0  0  0
    1.3541    0.2737   -0.3653 C   0  0  0  0  0  0
    1.9371    1.3356    0.2267 N   0  0  0  0  0  0
    1.9690   -0.5730   -1.0152 O   0  0  0  0  0  0
    3.3641    1.6610    0.1815 C   0  0  0  0  0  0
    3.8797    2.1540   -1.1968 C   0  0  0  0  0  0
    5.3737    2.5345   -1.1975 C   0  0  0  0  0  0
    5.7314    3.5037   -0.0590 C   0  0  0  0  0  0
    5.3104    2.9384    1.3069 C   0  0  0  0  0  0
    3.8141    2.5708    1.3499 C   0  0  0  0  0  0
   -3.3005    2.8421    0.0019 H   0  0  0  0  0  0
   -3.6226   -2.1481    0.1277 H   0  0  0  0  0  0
   -5.6379   -0.7484    0.2371 H   0  0  0  0  0  0
   -5.4875    1.6931    0.1749 H   0  0  0  0  0  0
   -0.4994    2.2330   -0.1966 H   0  0  0  0  0  0
    1.3461    2.0099    0.6899 H   0  0  0  0  0  0
    3.8948    0.7219    0.3606 H   0  0  0  0  0  0
    3.7068    1.3966   -1.9624 H   0  0  0  0  0  0
    3.3080    3.0354   -1.4913 H   0  0  0  0  0  0
    5.9753    1.6292   -1.1022 H   0  0  0  0  0  0
    5.6426    2.9754   -2.1580 H   0  0  0  0  0  0
    6.8037    3.7035   -0.0639 H   0  0  0  0  0  0
    5.2409    4.4639   -0.2260 H   0  0  0  0  0  0
    5.9065    2.0521    1.5301 H   0  0  0  0  0  0
    5.5366    3.6600    2.0929 H   0  0  0  0  0  0
    3.2412    3.4990    1.3158 H   0  0  0  0  0  0
    3.5885    2.0953    2.3058 H   0  0  0  0  0  0
   -1.2684   -3.3767   -0.7730 C   0  0  0  0  0  0
   -0.5092   -2.4001   -0.1272 C   0  0  0  0  0  0
    0.6196   -2.7341    0.5565 N   0  0  0  0  0  0
    1.0214   -4.0179    0.6002 N   0  0  0  0  0  0
    0.3298   -4.9976   -0.0097 N   0  0  0  0  0  0
   -0.8019   -4.6845   -0.6894 C   0  0  0  0  0  0
   -2.1638   -3.1389   -1.3270 H   0  0  0  0  0  0
   -1.3269   -5.4975   -1.1685 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 41  1  0  0  0
 36 37  2  0  0  0
 36 42  1  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 40 41  2  0  0  0
 41 43  1  0  0  0
M  END
> <s_m_entry_id>
7133

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34123.250216041

> <r_psp_Prime_Solv_GB>
-5190.0501775826

> <r_psp_Prime_Coulomb>
-26484.4695418935

> <r_psp_Prime_vdW>
-4049.47270905756

> <r_psp_Prime_Covalent>
4418.86924823653

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2171.70063537194

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.173866384412

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.186668642277

> <r_psp_Prime_Bond_SGB>
49975.262479187

> <r_psp_Prime_Angle_Covalent>
2222.52067837325

> <r_psp_Prime_Angle_SGB>
-21658.6231832677

> <r_psp_Prime_Torsion_Covalent>
1728.161901221

> <r_psp_Prime_NB14_LJ>
4247.69703734338

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25553.3655964666

> <r_psp_Prime_NB14_SGB>
-15622.9262000471

> <r_psp_Prime_NBShort_LJ>
-7882.42254721601

> <r_psp_Prime_NBShort_Lipo>
-2171.70063537194

> <r_psp_Prime_NBShort_Elec>
-53054.4677059197

> <r_psp_Prime_NBShort_SGB>
18024.8362866193

> <r_psp_Prime_NBLong_LJ>
-414.747199184923

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.63256755963

> <r_psp_Prime_NBLong_SGB>
-1165.93546799182

> <r_psp_Prime_Self_SGB>
-34742.6640920822

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
57

> <i_lp_mmshare_version>
53156

> <s_epik_input>
bjFubltjSF1bY0hdYzEtYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
45.944589

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,48577334-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1412

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.26495226781704

> <r_i_glide_ligand_efficiency>
-0.344373011159044

> <r_i_glide_ligand_efficiency_sa>
-0.993343653686898

> <r_i_glide_ligand_efficiency_ln>
-1.97818233163567

> <r_i_glide_gscore>
-8.26495226781704

> <r_i_glide_evdw>
-44.8369331359863

> <r_i_glide_ecoul>
-1.19478869438171

> <r_i_glide_energy>
-46.031721830368

> <r_i_glide_einternal>
2.01172661781311

> <r_i_glide_emodel>
-66.8106184829297

> <i_i_glide_confnum>
69

> <i_i_glide_posenum>
29

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
48577334

> <s_rge_R1_s_m_title>
48577334

> <s_rge_R1_s_m_entry_id>
17144

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.600

> <s_rge_R1_s_m_smiles>
[*]c1ccnnn1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
476

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
600

> <r_rge_R1_r_sd_MW>
81.076

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
3

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
38.67

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.093

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
c1cnnnc1

> <i_rge_R1_i_sd_canvasUID>
542

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
c1cnnnc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
d2eb899701cd23995a21afa8c100b1756e544835391e3635e4a0ae1f

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-43.0281727187394

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.53181296452021

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.70595355613932

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0762613012307156

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.061210596818

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.9884318127897

> <r_psp_MMGBSA_dG_Bind_vdW>
-48.0532732250167

> <r_psp_Lig_Strain_Energy>
3.29868980970556

> <r_psp_Lig_Strain_Coulomb>
0.809275695446946

> <r_psp_Lig_Strain_Covalent>
1.70615442425115

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0112440068952981

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.10423336952951

> <r_psp_Lig_Strain_vdW>
0.898737066432261

> <r_psp_Ligand_Energy>
15.0289974115564

> <r_psp_Ligand_Coulomb>
-20.0219149859328

> <r_psp_Ligand_Covalent>
26.7567688589821

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.11479243764315

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.4868290328012

> <r_psp_Ligand_vdW>
21.8957650089515

> <r_psp_Complex_Energy>
-34123.250216041

> <r_psp_Complex_Coulomb>
-26484.4695418935

> <r_psp_Complex_Covalent>
4418.86924823653

> <r_psp_Complex_Hbond>
-550.173866384412

> <r_psp_Complex_Lipo>
-2171.70063537194

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.0501775826

> <r_psp_Complex_vdW>
-4049.47270905756

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-46.326862528389

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.34108866000679

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0762613012304882

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.0499665899179

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
29.0926651823211

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.9520102914535

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.79284052994747

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.68926079492121

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.2986161657845

> <r_i_glide_lipo>
-4.33940669080453

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.22815296856008

> <r_i_glide_erotb>
0.723672352504144

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1465

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   321.381

> <r_qp_dipole>
     9.754

> <r_qp_SASA>
   615.344

> <r_qp_FOSA>
   237.554

> <r_qp_FISA>
   128.337

> <r_qp_PISA>
   249.453

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1057.108

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     6.500

> <r_qp_dip^2/V>
   0.0900089

> <r_qp_ACxDN^.5/SA>
   0.0149386

> <r_qp_glob>
   0.8155677

> <r_qp_QPpolrz>
    37.250

> <r_qp_QPlogPC16>
    11.109

> <r_qp_QPlogPoct>
    19.881

> <r_qp_QPlogPw>
    12.660

> <r_qp_QPlogPo/w>
     2.493

> <r_qp_QPlogS>
    -4.778

> <r_qp_CIQPlogS>
    -4.043

> <r_qp_QPlogHERG>
    -5.706

> <r_qp_QPPCaco>
   601.007

> <r_qp_QPlogBB>
    -0.843

> <r_qp_QPPMDCK>
   285.329

> <r_qp_QPlogKp>
    -2.814

> <r_qp_IP(eV)>
     8.749

> <r_qp_EA(eV)>
     1.061

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.142

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    91.278

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    89.677

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00714502759746693

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,48605068
                    3D
 Structure written by MMmdl.
 55 57  0  0  1  0            999 V2000
    6.9325    2.3218    0.5455 C   0  0  0  0  0  0
    5.8550    1.5158    0.9294 C   0  0  0  0  0  0
    4.5005    1.8792    0.6865 C   0  0  0  0  0  0
    4.2432    3.1008    0.0398 C   0  0  0  0  0  0
    5.3129    3.9085   -0.3416 C   0  0  0  0  0  0
    6.6274    3.5235   -0.0936 C   0  0  0  0  0  0
    3.6624    0.8231    1.1971 C   0  0  0  0  0  0
    4.5217   -0.1296    1.7600 C   0  0  0  0  0  0
    5.8190    0.2987    1.5660 N   0  0  0  0  0  0
    4.1863   -1.4009    2.3721 C   0  0  0  0  0  0
    5.1692   -1.9603    3.1074 N   0  0  0  0  0  0
    3.0703   -1.9047    2.2362 O   0  0  0  0  0  0
    5.0791   -3.2312    3.8304 C   0  0  0  0  0  0
    4.9929   -4.4951    2.9331 C   0  0  0  0  0  0
    4.9436   -5.8151    3.7282 C   0  0  0  0  0  0
    6.0705   -5.9138    4.7691 C   0  0  0  0  0  0
    6.0628   -4.7025    5.7155 C   0  0  0  0  0  0
    6.1366   -3.3652    4.9526 C   0  0  0  0  0  0
    7.9572    2.0358    0.7326 H   0  0  0  0  0  0
    3.2305    3.4181   -0.1603 H   0  0  0  0  0  0
    5.1194    4.8491   -0.8368 H   0  0  0  0  0  0
    7.4321    4.1746   -0.4034 H   0  0  0  0  0  0
    6.6122   -0.2454    1.8728 H   0  0  0  0  0  0
    6.0765   -1.5184    3.1109 H   0  0  0  0  0  0
    4.1276   -3.2025    4.3680 H   0  0  0  0  0  0
    4.1202   -4.4429    2.2809 H   0  0  0  0  0  0
    5.8695   -4.5259    2.2841 H   0  0  0  0  0  0
    3.9790   -5.8957    4.2322 H   0  0  0  0  0  0
    4.9974   -6.6620    3.0427 H   0  0  0  0  0  0
    5.9659   -6.8349    5.3438 H   0  0  0  0  0  0
    7.0347   -5.9777    4.2622 H   0  0  0  0  0  0
    5.1550   -4.7222    6.3209 H   0  0  0  0  0  0
    6.8950   -4.7752    6.4169 H   0  0  0  0  0  0
    7.1315   -3.2872    4.5111 H   0  0  0  0  0  0
    6.0402   -2.5413    5.6614 H   0  0  0  0  0  0
   -0.5017   -1.0890   -1.2593 C   0  0  0  0  0  0
    0.0300   -0.3453   -0.0064 C   0  0  0  0  0  0
   -0.3146   -1.1938    1.2401 C   0  0  0  0  0  0
   -0.7202    0.8537    0.1081 O   0  0  0  0  0  0
    1.5692   -0.0191   -0.0709 C   0  0  2  0  0  0
    2.1382    0.8046    1.1241 C   0  0  0  0  0  0
    1.9422    0.6983   -1.3875 N   0  3  0  0  0  0
    2.1212   -0.9558   -0.1671 H   0  0  0  0  0  0
    0.0464   -2.0166   -1.4287 H   0  0  0  0  0  0
   -0.4227   -0.4906   -2.1676 H   0  0  0  0  0  0
   -1.5558   -1.3516   -1.1544 H   0  0  0  0  0  0
    0.2700   -2.1142    1.2660 H   0  0  0  0  0  0
   -1.3677   -1.4792    1.2542 H   0  0  0  0  0  0
   -0.1325   -0.6645    2.1750 H   0  0  0  0  0  0
   -0.6150    1.3639   -0.6976 H   0  0  0  0  0  0
    1.7659    0.3967    2.0617 H   0  0  0  0  0  0
    1.7414    1.8214    1.1086 H   0  0  0  0  0  0
    1.4976    1.6041   -1.4274 H   0  0  0  0  0  0
    1.6433    0.1498   -2.1812 H   0  0  0  0  0  0
    2.9429    0.8263   -1.4368 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 46  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 38 47  1  0  0  0
 38 48  1  0  0  0
 38 49  1  0  0  0
 39 50  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
 42 53  1  0  0  0
 42 54  1  0  0  0
 42 55  1  0  0  0
M  CHG  1  42   1
M  END
> <s_m_entry_id>
7265

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34142.258916274

> <r_psp_Prime_Solv_GB>
-5271.98765287436

> <r_psp_Prime_Coulomb>
-26435.5364814867

> <r_psp_Prime_vdW>
-4032.31470747912

> <r_psp_Prime_Covalent>
4422.3220880565

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.78100175718

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-551.708626745656

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.855138419046

> <r_psp_Prime_Bond_SGB>
49971.8401804462

> <r_psp_Prime_Angle_Covalent>
2228.09886623102

> <r_psp_Prime_Angle_SGB>
-21662.3160877756

> <r_psp_Prime_Torsion_Covalent>
1725.36808340643

> <r_psp_Prime_NB14_LJ>
4244.84470290133

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25540.9559004838

> <r_psp_Prime_NB14_SGB>
-15603.6994410619

> <r_psp_Prime_NBShort_LJ>
-7861.80220327975

> <r_psp_Prime_NBShort_Lipo>
-2176.78100175718

> <r_psp_Prime_NBShort_Elec>
-53052.7352742073

> <r_psp_Prime_NBShort_SGB>
17990.2661179584

> <r_psp_Prime_NBLong_LJ>
-415.35720710069

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1076.24289223684

> <r_psp_Prime_NBLong_SGB>
-1228.25517469651

> <r_psp_Prime_Self_SGB>
-34739.823247745

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
189

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NASF0oW05IMl0pQyhbQ0gzXSkoW0NIM10pW09IXSljKFtuSF0yKUMoPU8pW05IXVtDSF0zW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTM=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0188

> <r_epik_Ionization_Penalty_Charging>
  0.0188

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.018804383690199

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.880664

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,48605068-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1838

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.74510083309071

> <r_i_glide_ligand_efficiency>
-0.309804033323628

> <r_i_glide_ligand_efficiency_sa>
-0.905872487836215

> <r_i_glide_ligand_efficiency_ln>
-1.83582099938499

> <r_i_glide_gscore>
-7.74510083309071

> <r_i_glide_evdw>
-27.8482990264893

> <r_i_glide_ecoul>
-7.78559398651123

> <r_i_glide_energy>
-35.6338930130005

> <r_i_glide_einternal>
10.070384979248

> <r_i_glide_emodel>
-50.7617390734378

> <i_i_glide_confnum>
5

> <i_i_glide_posenum>
100

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
48605068

> <s_rge_R1_s_m_title>
48605068

> <s_rge_R1_s_m_entry_id>
17532

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.807

> <s_rge_R1_s_m_smiles>
[*]CC(N)C(C)(C)O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
663

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
807

> <r_rge_R1_r_sd_MW>
103.1628

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
46.25

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.227

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(C)(O)C(C)N

> <i_rge_R1_i_sd_canvasUID>
748

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(C)(O)C(C)N

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
6bd7c4d16b616752bf7bf32660661dcceb4da1a3376edf516d4b7a9a

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-38.7076030229218

> <r_psp_MMGBSA_dG_Bind_Coulomb>
47.5515659185985

> <r_psp_MMGBSA_dG_Bind_Covalent>
8.24641276190596

> <r_psp_MMGBSA_dG_Bind_Hbond>
-1.61102166247497

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.8987719201218

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-44.5462628646555

> <r_psp_MMGBSA_dG_Bind_vdW>
-23.4495252560873

> <r_psp_Lig_Strain_Energy>
14.6586389520625

> <r_psp_Lig_Strain_Coulomb>
0.432676978095344

> <r_psp_Lig_Strain_Covalent>
8.24661363001834

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0537417213352229

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.550293313575139

> <r_psp_Lig_Strain_vdW>
6.47589993618874

> <r_psp_Ligand_Energy>
-8.30027251731363

> <r_psp_Ligand_Coulomb>
-24.1722334622707

> <r_psp_Ligand_Covalent>
23.6691494731865

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.35759749958083

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-20.8896096471101

> <r_psp_Ligand_vdW>
14.4500186184615

> <r_psp_Complex_Energy>
-34142.258916274

> <r_psp_Complex_Coulomb>
-26435.5364814867

> <r_psp_Complex_Covalent>
4422.3220880565

> <r_psp_Complex_Hbond>
-551.708626745656

> <r_psp_Complex_Lipo>
-2176.78100175718

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5271.98765287436

> <r_psp_Complex_vdW>
-4032.31470747912

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-53.3662419749307

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
47.1188889404621

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-1.61102166247474

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.9525136414518

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-43.9959695510788

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-29.9254251922807

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.54830412091687

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.32245618137531

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.17486188969098

> <r_i_glide_lipo>
-4.16961058212711

> <r_i_glide_hbond>
-0.36

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.56855694624082

> <r_i_glide_erotb>
0.960110048298352

> <r_i_glide_esite>
-0.0467893037199719

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2099

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   343.468

> <r_qp_dipole>
     7.793

> <r_qp_SASA>
   665.034

> <r_qp_FOSA>
   391.641

> <r_qp_FISA>
   103.882

> <r_qp_PISA>
   169.511

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1179.515

> <r_qp_donorHB>
     5.000

> <r_qp_accptHB>
     4.250

> <r_qp_dip^2/V>
   0.0514918

> <r_qp_ACxDN^.5/SA>
   0.0142899

> <r_qp_glob>
   0.8118149

> <r_qp_QPpolrz>
    38.174

> <r_qp_QPlogPC16>
    12.242

> <r_qp_QPlogPoct>
    22.423

> <r_qp_QPlogPw>
    13.145

> <r_qp_QPlogPo/w>
     3.007

> <r_qp_QPlogS>
    -3.656

> <r_qp_CIQPlogS>
    -3.506

> <r_qp_QPlogHERG>
    -6.112

> <r_qp_QPPCaco>
   255.676

> <r_qp_QPlogBB>
    -0.511

> <r_qp_QPPMDCK>
   125.318

> <r_qp_QPlogKp>
    -4.227

> <r_qp_IP(eV)>
     8.429

> <r_qp_EA(eV)>
     0.456

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.304

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    87.648

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    91.391

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00449619682226428

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,48605068
                    3D
 Structure written by MMmdl.
 54 56  0  0  1  0            999 V2000
    6.6756   -1.5451    1.7499 C   0  0  0  0  0  0
    5.5511   -0.7514    2.0007 C   0  0  0  0  0  0
    4.3639   -0.8134    1.2098 C   0  0  0  0  0  0
    4.3480   -1.7204    0.1296 C   0  0  0  0  0  0
    5.4669   -2.5107   -0.1242 C   0  0  0  0  0  0
    6.6037   -2.4235    0.6710 C   0  0  0  0  0  0
    3.4306    0.1420    1.7795 C   0  0  0  0  0  0
    4.0766    0.7550    2.8597 C   0  0  0  0  0  0
    5.3289    0.1908    2.9753 N   0  0  0  0  0  0
    3.5657    1.7623    3.7739 C   0  0  0  0  0  0
    4.4839    2.3132    4.5947 N   0  0  0  0  0  0
    2.3783    2.0920    3.7674 O   0  0  0  0  0  0
    4.2243    3.3465    5.5997 C   0  0  0  0  0  0
    3.3727    2.8841    6.8123 C   0  0  0  0  0  0
    3.1588    3.9828    7.8722 C   0  0  0  0  0  0
    4.4787    4.6413    8.3051 C   0  0  0  0  0  0
    5.2500    5.1913    7.0946 C   0  0  0  0  0  0
    5.5014    4.1118    6.0233 C   0  0  0  0  0  0
    7.5653   -1.4864    2.3598 H   0  0  0  0  0  0
    3.4923   -1.8195   -0.5169 H   0  0  0  0  0  0
    5.4517   -3.2034   -0.9532 H   0  0  0  0  0  0
    7.4524   -3.0524    0.4453 H   0  0  0  0  0  0
    5.9724    0.4673    3.7022 H   0  0  0  0  0  0
    5.4181    1.9319    4.5899 H   0  0  0  0  0  0
    3.6156    4.1046    5.0996 H   0  0  0  0  0  0
    2.4001    2.5191    6.4800 H   0  0  0  0  0  0
    3.8758    2.0450    7.2954 H   0  0  0  0  0  0
    2.4896    4.7452    7.4697 H   0  0  0  0  0  0
    2.6500    3.5637    8.7415 H   0  0  0  0  0  0
    4.2784    5.4453    9.0143 H   0  0  0  0  0  0
    5.0957    3.9133    8.8340 H   0  0  0  0  0  0
    4.6879    6.0153    6.6518 H   0  0  0  0  0  0
    6.1997    5.6159    7.4225 H   0  0  0  0  0  0
    6.2204    3.3990    6.4309 H   0  0  0  0  0  0
    5.9715    4.5718    5.1528 H   0  0  0  0  0  0
   -0.8879   -0.5217   -0.9071 C   0  0  0  0  0  0
   -0.1228    0.0267    0.3192 C   0  0  0  0  0  0
   -0.6290   -0.6943    1.5918 C   0  0  0  0  0  0
   -0.4874    1.3912    0.4552 O   0  0  0  0  0  0
    1.4322   -0.0974    0.1601 C   0  0  1  0  0  0
    1.9788    0.5680   -1.1261 C   0  0  0  0  0  0
    2.1480    0.3932    1.3358 N   0  0  0  0  0  0
    1.6256   -1.1671    0.1030 H   0  0  0  0  0  0
   -0.6157   -1.5578   -1.1117 H   0  0  0  0  0  0
   -0.6893    0.0550   -1.8110 H   0  0  0  0  0  0
   -1.9677   -0.4935   -0.7525 H   0  0  0  0  0  0
   -0.3787   -1.7555    1.5696 H   0  0  0  0  0  0
   -1.7123   -0.6170    1.6963 H   0  0  0  0  0  0
   -0.1950   -0.2763    2.5012 H   0  0  0  0  0  0
   -0.1835    1.8652   -0.3220 H   0  0  0  0  0  0
    1.5879    0.0919   -2.0246 H   0  0  0  0  0  0
    3.0649    0.4960   -1.1873 H   0  0  0  0  0  0
    1.7264    1.6279   -1.1700 H   0  0  0  0  0  0
    1.6193    1.1191    1.7996 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 46  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 38 47  1  0  0  0
 38 48  1  0  0  0
 38 49  1  0  0  0
 39 50  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
 41 53  1  0  0  0
 42 54  1  0  0  0
M  END
> <s_m_entry_id>
7697

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34135.6397725331

> <r_psp_Prime_Solv_GB>
-5187.48261364513

> <r_psp_Prime_Coulomb>
-26489.2529228689

> <r_psp_Prime_vdW>
-4053.99836257739

> <r_psp_Prime_Covalent>
4418.82280221872

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.96944810215

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.506693570651

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.691288907903

> <r_psp_Prime_Bond_SGB>
49989.4129190334

> <r_psp_Prime_Angle_Covalent>
2224.43916170192

> <r_psp_Prime_Angle_SGB>
-21662.2658973217

> <r_psp_Prime_Torsion_Covalent>
1726.69235160889

> <r_psp_Prime_NB14_LJ>
4241.77594345556

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25573.1516991884

> <r_psp_Prime_NB14_SGB>
-15625.4052486527

> <r_psp_Prime_NBShort_LJ>
-7880.73593566246

> <r_psp_Prime_NBShort_Lipo>
-2176.96944810215

> <r_psp_Prime_NBShort_Elec>
-53078.6015731266

> <r_psp_Prime_NBShort_SGB>
18027.2780441639

> <r_psp_Prime_NBLong_LJ>
-415.038370370488

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.1969510693

> <r_psp_Prime_NBLong_SGB>
-1163.23194473031

> <r_psp_Prime_Self_SGB>
-34753.2704861377

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
621

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtOSF1bQ0BIXShbQ0gzXSlDKFtDSDNdKShbQ0gzXSlbT0hdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.761128

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,48605068-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1841

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.62467533603091

> <r_i_glide_ligand_efficiency>
-0.304987013441236

> <r_i_glide_ligand_efficiency_sa>
-0.891787436269889

> <r_i_glide_ligand_efficiency_ln>
-1.80727654772089

> <r_i_glide_gscore>
-7.62467533603091

> <r_i_glide_evdw>
-35.7559471130371

> <r_i_glide_ecoul>
-2.0550537109375

> <r_i_glide_energy>
-37.8110008239746

> <r_i_glide_einternal>
9.20155715942383

> <r_i_glide_emodel>
-47.355877996613

> <i_i_glide_confnum>
86

> <i_i_glide_posenum>
360

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
48605068

> <s_rge_R1_s_m_title>
48605068

> <s_rge_R1_s_m_entry_id>
17533

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.807

> <s_rge_R1_s_m_smiles>
[*]NC(C)C(C)(C)O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
663

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
807

> <r_rge_R1_r_sd_MW>
103.1628

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
46.25

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.227

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(C)(O)C(C)N

> <i_rge_R1_i_sd_canvasUID>
748

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(C)(O)C(C)N

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
08ca5d61df9234d3a55121c560228cd0042ea27a3a3be73fac7b1f24

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-44.0870640513822

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-7.05842140258028

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.48135319935318

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.409088487470058

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.6514498303172

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.7868551566289

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.2363126869013

> <r_psp_Lig_Strain_Energy>
8.42496624984665

> <r_psp_Lig_Strain_Coulomb>
1.76167196837785

> <r_psp_Lig_Strain_Covalent>
4.4815540674677

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0224843618515813

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.567017788807703

> <r_psp_Lig_Strain_vdW>
2.77124236466041

> <r_psp_Ligand_Energy>
3.69833225212901

> <r_psp_Ligand_Coulomb>
-23.2786875233094

> <r_psp_Ligand_Covalent>
23.9349231979537

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.79336593435153

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.7176884391657

> <r_psp_Ligand_vdW>
14.5531509510019

> <r_psp_Complex_Energy>
-34135.6397725331

> <r_psp_Complex_Coulomb>
-26489.2529228689

> <r_psp_Complex_Covalent>
4418.82280221872

> <r_psp_Complex_Hbond>
-550.506693570651

> <r_psp_Complex_Lipo>
-2176.96944810215

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.48261364513

> <r_psp_Complex_vdW>
-4053.99836257739

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-52.512030301179

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-8.82009337099953

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.40908848746983

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.6289654684606

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
29.3538729454385

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.0075550515662

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.76348256205529

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.64522384308293

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.4499553628743

> <r_i_glide_lipo>
-4.68989553510251

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.80384063434372

> <r_i_glide_erotb>
0.9651162457078

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2184

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   343.468

> <r_qp_dipole>
     4.406

> <r_qp_SASA>
   668.081

> <r_qp_FOSA>
   424.657

> <r_qp_FISA>
    80.120

> <r_qp_PISA>
   163.303

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1184.913

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0163843

> <r_qp_ACxDN^.5/SA>
   0.0084259

> <r_qp_glob>
   0.8105761

> <r_qp_QPpolrz>
    38.973

> <r_qp_QPlogPC16>
    11.629

> <r_qp_QPlogPoct>
    18.676

> <r_qp_QPlogPw>
     9.254

> <r_qp_QPlogPo/w>
     4.027

> <r_qp_QPlogS>
    -4.617

> <r_qp_CIQPlogS>
    -4.106

> <r_qp_QPlogHERG>
    -6.102

> <r_qp_QPPCaco>
   429.555

> <r_qp_QPlogBB>
    -0.213

> <r_qp_QPPMDCK>
   219.567

> <r_qp_QPlogKp>
    -3.907

> <r_qp_IP(eV)>
     7.368

> <r_qp_EA(eV)>
     0.188

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.745

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    77.492

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00102734324919235

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,48883245
                    3D
 Structure written by MMmdl.
 49 51  0  0  1  0            999 V2000
   -1.3866    4.6649   -1.6767 C   0  0  0  0  0  0
   -1.0930    3.6515   -0.7576 C   0  0  0  0  0  0
   -0.7476    2.3301   -1.1568 C   0  0  0  0  0  0
   -0.7009    2.0396   -2.5316 C   0  0  0  0  0  0
   -0.9930    3.0453   -3.4511 C   0  0  0  0  0  0
   -1.3286    4.3286   -3.0291 C   0  0  0  0  0  0
   -0.5102    1.5567    0.0363 C   0  0  0  0  0  0
   -0.7238    2.4191    1.1195 C   0  0  0  0  0  0
   -1.0560    3.6604    0.6156 N   0  0  0  0  0  0
   -0.5578    2.1557    2.5359 C   0  0  0  0  0  0
   -1.1062    3.0755    3.3563 N   0  0  0  0  0  0
    0.0540    1.1655    2.9395 O   0  0  0  0  0  0
   -1.0857    3.0391    4.8202 C   0  0  0  0  0  0
   -1.3371    4.4261    5.4603 C   0  0  0  0  0  0
   -1.3417    4.4053    7.0016 C   0  0  0  0  0  0
   -2.2868    3.3322    7.5656 C   0  0  0  0  0  0
   -1.9500    1.9424    7.0017 C   0  0  0  0  0  0
   -1.9505    1.9197    5.4602 C   0  0  0  0  0  0
   -1.6465    5.6652   -1.3632 H   0  0  0  0  0  0
   -0.4391    1.0503   -2.8774 H   0  0  0  0  0  0
   -0.9577    2.8259   -4.5082 H   0  0  0  0  0  0
   -1.5483    5.0840   -3.7693 H   0  0  0  0  0  0
   -1.2359    4.4498    1.2188 H   0  0  0  0  0  0
   -1.6754    3.7999    2.9445 H   0  0  0  0  0  0
   -0.0564    2.8017    5.1023 H   0  0  0  0  0  0
   -0.5913    5.1428    5.1127 H   0  0  0  0  0  0
   -2.3092    4.7963    5.1298 H   0  0  0  0  0  0
   -0.3287    4.2205    7.3629 H   0  0  0  0  0  0
   -1.6245    5.3868    7.3843 H   0  0  0  0  0  0
   -2.2242    3.3169    8.6544 H   0  0  0  0  0  0
   -3.3193    3.5876    7.3219 H   0  0  0  0  0  0
   -0.9687    1.6335    7.3656 H   0  0  0  0  0  0
   -2.6581    1.2058    7.3833 H   0  0  0  0  0  0
   -2.9817    2.0360    5.1229 H   0  0  0  0  0  0
   -1.6173    0.9380    5.1210 H   0  0  0  0  0  0
   -0.1048    0.0891    0.0473 C   0  0  0  0  0  0
    1.4239   -0.1097   -0.0206 C   0  0  1  0  0  0
    1.8060   -1.6000    0.0620 C   0  0  0  0  0  0
    1.8979    0.4679   -1.2368 O   0  0  0  0  0  0
    3.2899    0.7537   -1.2779 C   0  0  0  0  0  0
   -0.4900   -0.4029    0.9407 H   0  0  0  0  0  0
   -0.5772   -0.4373   -0.7834 H   0  0  0  0  0  0
    1.8644    0.4144    0.8308 H   0  0  0  0  0  0
    1.3879   -2.0619    0.9572 H   0  0  0  0  0  0
    2.8858   -1.7390    0.1067 H   0  0  0  0  0  0
    1.4337   -2.1526   -0.8014 H   0  0  0  0  0  0
    3.5300    1.2350   -2.2258 H   0  0  0  0  0  0
    3.8958   -0.1494   -1.2052 H   0  0  0  0  0  0
    3.5787    1.4365   -0.4775 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 41  1  0  0  0
 36 42  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 43  1  0  0  0
 38 44  1  0  0  0
 38 45  1  0  0  0
 38 46  1  0  0  0
 39 40  1  0  0  0
 40 47  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
M  END
> <s_m_entry_id>
7765

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34126.1604096115

> <r_psp_Prime_Solv_GB>
-5189.45987311834

> <r_psp_Prime_Coulomb>
-26480.1023284549

> <r_psp_Prime_vdW>
-4057.85993142308

> <r_psp_Prime_Covalent>
4421.5767566567

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.96452039458

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.097978889796

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.623167622052

> <r_psp_Prime_Bond_SGB>
49975.319781912

> <r_psp_Prime_Angle_Covalent>
2224.98336157723

> <r_psp_Prime_Angle_SGB>
-21656.1356754052

> <r_psp_Prime_Torsion_Covalent>
1728.97022745742

> <r_psp_Prime_NB14_LJ>
4238.65052388327

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25569.1103318572

> <r_psp_Prime_NB14_SGB>
-15627.4165258152

> <r_psp_Prime_NBShort_LJ>
-7881.49237880389

> <r_psp_Prime_NBShort_Lipo>
-2173.96452039458

> <r_psp_Prime_NBShort_Elec>
-53067.2689381323

> <r_psp_Prime_NBShort_SGB>
18026.5685591667

> <r_psp_Prime_NBLong_LJ>
-415.018076502465

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.05627782019

> <r_psp_Prime_NBLong_SGB>
-1164.90490462833

> <r_psp_Prime_Self_SGB>
-34742.8911083483

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
689

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NAQEhdKFtDSDNdKU9bQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF0zW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTM=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
32.565311

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,48883245-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2403

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-7.34061160582402

> <r_i_glide_ligand_efficiency>
-0.319157026340175

> <r_i_glide_ligand_efficiency_sa>
-0.907640127647806

> <r_i_glide_ligand_efficiency_ln>
-1.77502644727427

> <r_i_glide_gscore>
-7.34061160582402

> <r_i_glide_evdw>
-32.8304634094238

> <r_i_glide_ecoul>
-0.787859320640564

> <r_i_glide_energy>
-33.6183227300644

> <r_i_glide_einternal>
2.54872512817383

> <r_i_glide_emodel>
-47.4123948479871

> <i_i_glide_confnum>
65

> <i_i_glide_posenum>
297

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
48883245

> <s_rge_R1_s_m_title>
48883245

> <s_rge_R1_s_m_entry_id>
17984

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.1003

> <s_rge_R1_s_m_smiles>
[*]CC(C)OC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
829

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
1003

> <r_rge_R1_r_sd_MW>
74.1216

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
5

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
9.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.7768

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(C)OC

> <i_rge_R1_i_sd_canvasUID>
944

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(C)OC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
e197c00c81f8e54848e35646bc9c8116487540800325b241913bd9a7

> <i_psp_number_heavy_atoms>
23

> <r_psp_MMGBSA_dG_Bind>
-40.921644003487

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.68254961961793

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.93729840570722

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.000373806614902605

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.6797467708816

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
26.0359092784338

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.5321814904319

> <r_psp_Lig_Strain_Energy>
9.01635287157775

> <r_psp_Lig_Strain_Coulomb>
-1.14027513910901

> <r_psp_Lig_Strain_Covalent>
6.9374992738191

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.114287532783146

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.224758720282523

> <r_psp_Lig_Strain_vdW>
2.88008248380198

> <r_psp_Ligand_Energy>
10.012275125788

> <r_psp_Ligand_Coulomb>
-14.5039648922352

> <r_psp_Ligand_Covalent>
24.2329324295871

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.76014128622246

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-8.94400203418017

> <r_psp_Ligand_vdW>
10.9874509088387

> <r_psp_Complex_Energy>
-34126.1604096115

> <r_psp_Complex_Coulomb>
-26480.1023284549

> <r_psp_Complex_Covalent>
4421.5767566567

> <r_psp_Complex_Hbond>
-550.097978889796

> <r_psp_Complex_Lipo>
-2173.96452039458

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.45987311834

> <r_psp_Complex_vdW>
-4057.85993142308

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.9379968750145

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.54227448055099

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.000373806614675232

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.7940343036594

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
25.8111505581537

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.4122639742386

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.77920191319509

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.66880286979263

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.89522457699602

> <r_i_glide_lipo>
-4.42289054475052

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.09813296246783

> <r_i_glide_erotb>
0.940113969961616

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2328

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   314.427

> <r_qp_dipole>
     5.421

> <r_qp_SASA>
   638.259

> <r_qp_FOSA>
   426.827

> <r_qp_FISA>
    44.904

> <r_qp_PISA>
   166.529

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1112.539

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0264131

> <r_qp_ACxDN^.5/SA>
   0.0093061

> <r_qp_glob>
   0.8135380

> <r_qp_QPpolrz>
    36.750

> <r_qp_QPlogPC16>
    10.478

> <r_qp_QPlogPoct>
    16.949

> <r_qp_QPlogPw>
     8.657

> <r_qp_QPlogPo/w>
     4.205

> <r_qp_QPlogS>
    -5.426

> <r_qp_CIQPlogS>
    -4.364

> <r_qp_QPlogHERG>
    -5.343

> <r_qp_QPPCaco>
  3716.029

> <r_qp_QPlogBB>
    -0.190

> <r_qp_QPPMDCK>
  2044.269

> <r_qp_QPlogKp>
    -1.280

> <r_qp_IP(eV)>
     8.271

> <r_qp_EA(eV)>
     0.303

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.546

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    55.269

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.0618008882434333

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,48885471
                    3D
 Structure written by MMmdl.
 42 45  0  0  1  0            999 V2000
   -3.3420    1.7489    0.1909 C   0  0  0  0  0  0
   -2.2007    0.9458    0.0877 C   0  0  0  0  0  0
   -2.2659   -0.4745    0.0113 C   0  0  0  0  0  0
   -3.5319   -1.0863    0.0488 C   0  0  0  0  0  0
   -4.6711   -0.2902    0.1534 C   0  0  0  0  0  0
   -4.5744    1.0966    0.2218 C   0  0  0  0  0  0
   -0.9131   -0.9640   -0.0903 C   0  0  0  0  0  0
   -0.0687    0.1546   -0.0504 C   0  0  0  0  0  0
   -0.8675    1.2768    0.0343 N   0  0  0  0  0  0
    1.3731    0.2224   -0.1883 C   0  0  0  0  0  0
    1.9360    1.3522    0.2866 N   0  0  0  0  0  0
    2.0159   -0.6994   -0.6928 O   0  0  0  0  0  0
    3.3632    1.6783    0.2548 C   0  0  0  0  0  0
    3.9456    1.9383   -1.1606 C   0  0  0  0  0  0
    5.4355    2.3338   -1.1538 C   0  0  0  0  0  0
    5.7287    3.4880   -0.1822 C   0  0  0  0  0  0
    5.2478    3.1531    1.2389 C   0  0  0  0  0  0
    3.7538    2.7753    1.2748 C   0  0  0  0  0  0
   -3.2815    2.8259    0.2461 H   0  0  0  0  0  0
   -3.6283   -2.1607   -0.0015 H   0  0  0  0  0  0
   -5.6453   -0.7563    0.1815 H   0  0  0  0  0  0
   -5.4785    1.6825    0.3012 H   0  0  0  0  0  0
   -0.4769    2.2076    0.0478 H   0  0  0  0  0  0
    1.3275    2.0787    0.6333 H   0  0  0  0  0  0
    3.8841    0.7861    0.6129 H   0  0  0  0  0  0
    3.8157    1.0606   -1.7954 H   0  0  0  0  0  0
    3.3854    2.7504   -1.6270 H   0  0  0  0  0  0
    6.0371    1.4671   -0.8758 H   0  0  0  0  0  0
    5.7502    2.6088   -2.1614 H   0  0  0  0  0  0
    6.7979    3.7032   -0.1727 H   0  0  0  0  0  0
    5.2372    4.3969   -0.5326 H   0  0  0  0  0  0
    5.8388    2.3257    1.6349 H   0  0  0  0  0  0
    5.4314    3.9994    1.9021 H   0  0  0  0  0  0
    3.1785    3.6770    1.0597 H   0  0  0  0  0  0
    3.4864    2.4626    2.2853 H   0  0  0  0  0  0
    0.5170   -4.2145    0.3110 C   0  0  0  0  0  0
   -0.2034   -4.7021   -0.7737 C   0  0  0  0  0  0
   -1.1752   -3.4174   -1.4238 S   0  0  0  0  0  0
   -0.5342   -2.3718   -0.1910 C   0  0  0  0  0  0
    0.3271   -2.9456    0.6153 N   0  0  0  0  0  0
    1.2065   -4.7960    0.9049 H   0  0  0  0  0  0
   -0.2089   -5.6942   -1.2002 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 40  1  0  0  0
 36 37  2  0  0  0
 36 41  1  0  0  0
 37 38  1  0  0  0
 37 42  1  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
M  END
> <s_m_entry_id>
7711

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34106.7302822948

> <r_psp_Prime_Solv_GB>
-5187.87713490271

> <r_psp_Prime_Coulomb>
-26458.6387253691

> <r_psp_Prime_vdW>
-4061.93368620593

> <r_psp_Prime_Covalent>
4420.11774063762

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2172.02380472265

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.122137744521

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.177227482705

> <r_psp_Prime_Bond_SGB>
49976.1507163652

> <r_psp_Prime_Angle_Covalent>
2223.09777623924

> <r_psp_Prime_Angle_SGB>
-21649.7702497044

> <r_psp_Prime_Torsion_Covalent>
1729.84273691567

> <r_psp_Prime_NB14_LJ>
4236.34121901268

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25595.5961776046

> <r_psp_Prime_NB14_SGB>
-15636.4165233521

> <r_psp_Prime_NBShort_LJ>
-7883.64322309763

> <r_psp_Prime_NBShort_Lipo>
-2172.02380472265

> <r_psp_Prime_NBShort_Elec>
-53072.3178880984

> <r_psp_Prime_NBShort_SGB>
18031.1937453993

> <r_psp_Prime_NBLong_LJ>
-414.631682120987

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.08298512476

> <r_psp_Prime_NBLong_SGB>
-1163.53371752349

> <r_psp_Prime_Self_SGB>
-34745.5011060872

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
635

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jM3NbY0hdW2NIXW4zKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
36.811578

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,48885471-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1770

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.71343515299171

> <r_i_glide_ligand_efficiency>
-0.378845006651813

> <r_i_glide_ligand_efficiency_sa>
-1.07738480377269

> <r_i_glide_ligand_efficiency_ln>
-2.10698762905512

> <r_i_glide_gscore>
-8.71343515299171

> <r_i_glide_evdw>
-45.634105682373

> <r_i_glide_ecoul>
-1.98519039154053

> <r_i_glide_energy>
-47.6192960739136

> <r_i_glide_einternal>
2.1696605682373

> <r_i_glide_emodel>
-69.2053634777198

> <i_i_glide_confnum>
56

> <i_i_glide_posenum>
244

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
48885471

> <s_rge_R1_s_m_title>
48885471

> <s_rge_R1_s_m_entry_id>
17475

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.771

> <s_rge_R1_s_m_smiles>
[*]c1nccs1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
629

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
771

> <r_rge_R1_r_sd_MW>
85.1276

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
5

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
41.13

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.1032

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
c1cscn1

> <i_rge_R1_i_sd_canvasUID>
712

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
c1cscn1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
df8661750e1e4707e31046c3f89a1463f61887e27dc6c56eb2150c73

> <i_psp_number_heavy_atoms>
23

> <r_psp_MMGBSA_dG_Bind>
-43.3107081373673

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.57993820112824

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.95342199866536

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0245326613401176

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.3872168089933

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.9517425120594

> <r_psp_MMGBSA_dG_Bind_vdW>
-49.224184976536

> <r_psp_Lig_Strain_Energy>
3.91614218585499

> <r_psp_Lig_Strain_Coulomb>
1.2091873983474

> <r_psp_Lig_Strain_Covalent>
2.9536228667795

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0250253142968548

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.2329753199691

> <r_psp_Lig_Strain_vdW>
-0.0387180735996608

> <r_psp_Ligand_Energy>
31.8314665763475

> <r_psp_Ligand_Coulomb>
5.85702677506207

> <r_psp_Ligand_Covalent>
26.7577928175404

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.11195557617383

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.277097052178

> <r_psp_Ligand_vdW>
10.6056996120969

> <r_psp_Complex_Energy>
-34106.7302822948

> <r_psp_Complex_Coulomb>
-26458.6387253691

> <r_psp_Complex_Covalent>
4420.11774063762

> <r_psp_Complex_Hbond>
-550.122137744521

> <r_psp_Complex_Lipo>
-2172.02380472265

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.87713490271

> <r_psp_Complex_vdW>
-4061.93368620593

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-47.2268503231753

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.78912559951641

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0245326613398902

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.4122421232851

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
29.1847178320304

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.1854669029408

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.88307426684206

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.82461140026309

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.4729219474042

> <r_i_glide_lipo>
-4.66383228290724

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.17797162027842

> <r_i_glide_erotb>
0.707852593043687

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
676

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   325.428

> <r_qp_dipole>
     6.399

> <r_qp_SASA>
   616.200

> <r_qp_FOSA>
   239.784

> <r_qp_FISA>
    64.914

> <r_qp_PISA>
   273.291

> <r_qp_WPSA>
    38.211

> <r_qp_volume>
  1055.290

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0388052

> <r_qp_ACxDN^.5/SA>
   0.0091802

> <r_qp_glob>
   0.8135013

> <r_qp_QPpolrz>
    37.404

> <r_qp_QPlogPC16>
    11.080

> <r_qp_QPlogPoct>
    17.789

> <r_qp_QPlogPw>
     9.944

> <r_qp_QPlogPo/w>
     4.056

> <r_qp_QPlogS>
    -5.755

> <r_qp_CIQPlogS>
    -4.953

> <r_qp_QPlogHERG>
    -5.853

> <r_qp_QPPCaco>
  2400.609

> <r_qp_QPlogBB>
    -0.117

> <r_qp_QPPMDCK>
  2064.194

> <r_qp_QPlogKp>
    -1.561

> <r_qp_IP(eV)>
     8.451

> <r_qp_EA(eV)>
     0.759

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.555

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    59.665

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.015708581279669

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,48885471
                    3D
 Structure written by MMmdl.
 42 45  0  0  1  0            999 V2000
   -3.3331    1.7391    0.1568 C   0  0  0  0  0  0
   -2.1889    0.9390    0.0633 C   0  0  0  0  0  0
   -2.2483   -0.4826    0.0044 C   0  0  0  0  0  0
   -3.5124   -1.0983    0.0481 C   0  0  0  0  0  0
   -4.6544   -0.3051    0.1430 C   0  0  0  0  0  0
   -4.5630    1.0828    0.1953 C   0  0  0  0  0  0
   -0.8936   -0.9702   -0.0876 C   0  0  0  0  0  0
   -0.0547    0.1549   -0.0714 C   0  0  0  0  0  0
   -0.8575    1.2747    0.0041 N   0  0  0  0  0  0
    1.3834    0.2346   -0.2311 C   0  0  0  0  0  0
    1.9490    1.3453    0.2843 N   0  0  0  0  0  0
    2.0208   -0.6596   -0.7895 O   0  0  0  0  0  0
    3.3737    1.6806    0.2397 C   0  0  0  0  0  0
    3.9226    2.0203   -1.1723 C   0  0  0  0  0  0
    5.4115    2.4185   -1.1770 C   0  0  0  0  0  0
    5.7230    3.5215   -0.1530 C   0  0  0  0  0  0
    5.2733    3.1127    1.2590 C   0  0  0  0  0  0
    3.7825    2.7234    1.3084 C   0  0  0  0  0  0
   -3.2765    2.8170    0.1989 H   0  0  0  0  0  0
   -3.6053   -2.1735    0.0113 H   0  0  0  0  0  0
   -5.6265   -0.7750    0.1770 H   0  0  0  0  0  0
   -5.4689    1.6665    0.2685 H   0  0  0  0  0  0
   -0.4706    2.2071    0.0024 H   0  0  0  0  0  0
    1.3438    2.0504    0.6777 H   0  0  0  0  0  0
    3.9065    0.7735    0.5374 H   0  0  0  0  0  0
    3.7791    1.1792   -1.8517 H   0  0  0  0  0  0
    3.3507    2.8553   -1.5802 H   0  0  0  0  0  0
    6.0197    1.5395   -0.9569 H   0  0  0  0  0  0
    5.7042    2.7458   -2.1754 H   0  0  0  0  0  0
    6.7917    3.7386   -0.1542 H   0  0  0  0  0  0
    5.2223    4.4458   -0.4453 H   0  0  0  0  0  0
    5.8777    2.2708    1.6007 H   0  0  0  0  0  0
    5.4661    3.9265    1.9592 H   0  0  0  0  0  0
    3.1969    3.6317    1.1562 H   0  0  0  0  0  0
    3.5411    2.3541    2.3066 H   0  0  0  0  0  0
   -0.5223   -2.3855   -0.1688 C   0  0  0  0  0  0
   -1.1420   -3.3219   -0.9993 C   0  0  0  0  0  0
   -0.4047   -4.8812   -0.7924 S   0  0  0  0  0  0
    0.6452   -4.1523    0.3718 C   0  0  0  0  0  0
    0.4539   -2.8750    0.5785 N   0  0  0  0  0  0
   -1.9551   -3.1742   -1.6949 H   0  0  0  0  0  0
    1.4013   -4.7280    0.8843 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 40  1  0  0  0
 36 37  2  0  0  0
 37 38  1  0  0  0
 37 41  1  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 39 42  1  0  0  0
M  END
> <s_m_entry_id>
7732

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34127.5544739092

> <r_psp_Prime_Solv_GB>
-5188.68025775301

> <r_psp_Prime_Coulomb>
-26480.6944948967

> <r_psp_Prime_vdW>
-4061.69784570024

> <r_psp_Prime_Covalent>
4422.18624641115

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2172.28909389447

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.126494088318

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.405002319776

> <r_psp_Prime_Bond_SGB>
49970.5675387555

> <r_psp_Prime_Angle_Covalent>
2223.59618263938

> <r_psp_Prime_Angle_SGB>
-21653.1739861961

> <r_psp_Prime_Torsion_Covalent>
1731.18506145199

> <r_psp_Prime_NB14_LJ>
4236.58699500066

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25557.8141881728

> <r_psp_Prime_NB14_SGB>
-15623.7951361747

> <r_psp_Prime_NBShort_LJ>
-7883.49973979297

> <r_psp_Prime_NBShort_Lipo>
-2172.28909389447

> <r_psp_Prime_NBShort_Elec>
-53057.0419401515

> <r_psp_Prime_NBShort_SGB>
18022.0618766811

> <r_psp_Prime_NBLong_LJ>
-414.785100907935

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.533257082

> <r_psp_Prime_NBLong_SGB>
-1163.63842183165

> <r_psp_Prime_Self_SGB>
-34740.7021289872

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
656

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jM1tjSF1zW2NIXW4zKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.74233

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,48885471-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1768

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-9.01572245291605

> <r_i_glide_ligand_efficiency>
-0.39198793273548

> <r_i_glide_ligand_efficiency_sa>
-1.1147615372416

> <r_i_glide_ligand_efficiency_ln>
-2.18008343916651

> <r_i_glide_gscore>
-9.01572245291605

> <r_i_glide_evdw>
-42.7331428527832

> <r_i_glide_ecoul>
-2.06446290016174

> <r_i_glide_energy>
-44.7976057529449

> <r_i_glide_einternal>
2.49911022186279

> <r_i_glide_emodel>
-66.6781451836895

> <i_i_glide_confnum>
69

> <i_i_glide_posenum>
70

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
48885471

> <s_rge_R1_s_m_title>
48885471

> <s_rge_R1_s_m_entry_id>
17473

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.771

> <s_rge_R1_s_m_smiles>
[*]c1cscn1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
629

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
771

> <r_rge_R1_r_sd_MW>
85.1276

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
5

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
41.13

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.1032

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
c1cscn1

> <i_rge_R1_i_sd_canvasUID>
712

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
c1cscn1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
8c404e0e68379e7a96e9fa8e5cfe3e764dfd7e4c46f2efbc7ad2fbef

> <i_psp_number_heavy_atoms>
23

> <r_psp_MMGBSA_dG_Bind>
-45.1258995185053

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-8.88998817900574

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.57563025944637

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0288890051366479

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.6879703362033

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.0736217155481

> <r_psp_MMGBSA_dG_Bind_vdW>
-49.1683039730615

> <r_psp_Lig_Strain_Energy>
5.05125980611916

> <r_psp_Lig_Strain_Coulomb>
-1.07786785456295

> <r_psp_Lig_Strain_Covalent>
5.57583112755995

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0123909488996929

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.111370083208755

> <r_psp_Lig_Strain_vdW>
0.429535501013662

> <r_psp_Ligand_Energy>
12.8224663431106

> <r_psp_Ligand_Coulomb>
-12.8886927747321

> <r_psp_Ligand_Covalent>
26.2040903302916

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.07649122079048

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.202099105973

> <r_psp_Ligand_vdW>
10.7856591143147

> <r_psp_Complex_Energy>
-34127.5544739092

> <r_psp_Complex_Coulomb>
-26480.6944948967

> <r_psp_Complex_Covalent>
4422.18624641115

> <r_psp_Complex_Hbond>
-550.126494088318

> <r_psp_Complex_Lipo>
-2172.28909389447

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.68025775301

> <r_psp_Complex_vdW>
-4061.69784570024

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.1771593245721

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-7.81212032448457

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0288890051364206

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.7003612850981

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
27.9622516323416

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.59783947408

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.96199563123936

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.94299344685904

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.9118516826088

> <r_i_glide_lipo>
-4.93305869960876

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.34418976868755

> <r_i_glide_erotb>
0.707852593043687

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
301

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   325.428

> <r_qp_dipole>
     6.129

> <r_qp_SASA>
   611.302

> <r_qp_FOSA>
   237.677

> <r_qp_FISA>
    61.937

> <r_qp_PISA>
   254.661

> <r_qp_WPSA>
    57.027

> <r_qp_volume>
  1050.417

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0357610

> <r_qp_ACxDN^.5/SA>
   0.0092538

> <r_qp_glob>
   0.8174920

> <r_qp_QPpolrz>
    37.032

> <r_qp_QPlogPC16>
    11.016

> <r_qp_QPlogPoct>
    17.679

> <r_qp_QPlogPw>
     9.792

> <r_qp_QPlogPo/w>
     4.098

> <r_qp_QPlogS>
    -5.752

> <r_qp_CIQPlogS>
    -4.953

> <r_qp_QPlogHERG>
    -5.700

> <r_qp_QPPCaco>
  2561.844

> <r_qp_QPlogBB>
    -0.035

> <r_qp_QPPMDCK>
  2807.639

> <r_qp_QPlogKp>
    -1.572

> <r_qp_IP(eV)>
     8.370

> <r_qp_EA(eV)>
     0.674

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.544

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    58.732

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.0154455682526975

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,49180806
                    3D
 Structure written by MMmdl.
 53 56  0  0  1  0            999 V2000
    2.7164   -1.1172   -5.3290 C   0  0  0  0  0  0
    2.6473   -1.1259   -3.9315 C   0  0  0  0  0  0
    1.8609   -0.1963   -3.1961 C   0  0  0  0  0  0
    1.1281    0.7685   -3.9099 C   0  0  0  0  0  0
    1.1935    0.7818   -5.3020 C   0  0  0  0  0  0
    1.9714   -0.1428   -5.9931 C   0  0  0  0  0  0
    2.0193   -0.4949   -1.7945 C   0  0  0  0  0  0
    2.9000   -1.5846   -1.7153 C   0  0  0  0  0  0
    3.2501   -1.9386   -3.0029 N   0  0  0  0  0  0
    3.3879   -2.2792   -0.5354 C   0  0  0  0  0  0
    4.2458   -3.2930   -0.7749 N   0  0  0  0  0  0
    3.0370   -1.9491    0.5981 O   0  0  0  0  0  0
    4.8576   -4.1561    0.2383 C   0  0  0  0  0  0
    3.8711   -5.0958    0.9833 C   0  0  0  0  0  0
    4.5538   -6.0256    2.0059 C   0  0  0  0  0  0
    5.7406   -6.7909    1.3990 C   0  0  0  0  0  0
    6.7590   -5.8290    0.7664 C   0  0  0  0  0  0
    6.1127   -4.8996   -0.2800 C   0  0  0  0  0  0
    3.3167   -1.8282   -5.8776 H   0  0  0  0  0  0
    0.5169    1.4920   -3.3908 H   0  0  0  0  0  0
    0.6310    1.5207   -5.8540 H   0  0  0  0  0  0
    1.9985   -0.1037   -7.0722 H   0  0  0  0  0  0
    3.8768   -2.7069   -3.1923 H   0  0  0  0  0  0
    4.4180   -3.5549   -1.7337 H   0  0  0  0  0  0
    5.2466   -3.4849    1.0085 H   0  0  0  0  0  0
    3.1005   -4.5163    1.4932 H   0  0  0  0  0  0
    3.3602   -5.7212    0.2495 H   0  0  0  0  0  0
    4.9014   -5.4337    2.8544 H   0  0  0  0  0  0
    3.8257   -6.7308    2.4087 H   0  0  0  0  0  0
    6.2266   -7.3935    2.1672 H   0  0  0  0  0  0
    5.3783   -7.4912    0.6448 H   0  0  0  0  0  0
    7.2202   -5.2253    1.5496 H   0  0  0  0  0  0
    7.5687   -6.3972    0.3072 H   0  0  0  0  0  0
    5.8299   -5.5113   -1.1384 H   0  0  0  0  0  0
    6.8564   -4.1839   -0.6339 H   0  0  0  0  0  0
   -0.6165    1.1404    3.3143 O   0  0  0  0  0  0
    0.0764    0.4672    2.2851 C   0  0  0  0  0  0
   -0.7020    0.5466    0.9590 C   0  0  0  0  0  0
   -0.0534   -0.2476   -0.1992 C   0  0  0  0  0  0
    1.3374    0.2766   -0.6674 C   0  0  0  0  0  0
   -1.0082   -0.8104   -1.2418 C   0  0  0  0  0  0
   -0.3501   -1.7386   -0.2541 C   0  0  0  0  0  0
   -0.5914    2.0827    3.1325 H   0  0  0  0  0  0
    1.0787    0.8814    2.1809 H   0  0  0  0  0  0
    0.2260   -0.5754    2.5676 H   0  0  0  0  0  0
   -1.7176    0.1848    1.1301 H   0  0  0  0  0  0
   -0.8055    1.5898    0.6573 H   0  0  0  0  0  0
    2.0056    0.3196    0.1903 H   0  0  0  0  0  0
    1.2253    1.3202   -0.9636 H   0  0  0  0  0  0
   -2.0745   -0.6065   -1.1417 H   0  0  0  0  0  0
   -0.7065   -0.8549   -2.2872 H   0  0  0  0  0  0
    0.4099   -2.4320   -0.6106 H   0  0  0  0  0  0
   -0.9536   -2.1789    0.5401 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 39  1  0  0  0
 38 46  1  0  0  0
 38 47  1  0  0  0
 39 42  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
M  END
> <s_m_entry_id>
7690

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34122.8167666882

> <r_psp_Prime_Solv_GB>
-5186.61677377626

> <r_psp_Prime_Coulomb>
-26473.8988424181

> <r_psp_Prime_vdW>
-4051.75735607599

> <r_psp_Prime_Covalent>
4418.37956790659

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2181.92804722073

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.742781083858

> <r_psp_Prime_Packing>
-55.8446424594727

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.635888349247

> <r_psp_Prime_Bond_SGB>
49970.0228230328

> <r_psp_Prime_Angle_Covalent>
2227.90198829257

> <r_psp_Prime_Angle_SGB>
-21653.4148049087

> <r_psp_Prime_Torsion_Covalent>
1722.84169126478

> <r_psp_Prime_NB14_LJ>
4239.64227854999

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25563.0739679616

> <r_psp_Prime_NB14_SGB>
-15615.8000360035

> <r_psp_Prime_NBShort_LJ>
-7876.40482098265

> <r_psp_Prime_NBShort_Lipo>
-2181.92804722073

> <r_psp_Prime_NBShort_Elec>
-53049.8953039574

> <r_psp_Prime_NBShort_SGB>
18012.7618346294

> <r_psp_Prime_NBLong_LJ>
-414.994813643333

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1012.92249357766

> <r_psp_Prime_NBLong_SGB>
-1159.58555580443

> <r_psp_Prime_Self_SGB>
-34740.6010347217

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
614

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdQzMoW0NIMl1bQ0gyXTMpW0NIMl1bQ0gyXVtPSF0pYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
26.094981

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,49180806-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
136

> <i_i_glide_rotatable_bonds>
8

> <r_i_docking_score>
-9.49455326769986

> <r_i_glide_ligand_efficiency>
-0.379782130707995

> <r_i_glide_ligand_efficiency_sa>
-1.11048968565494

> <r_i_glide_ligand_efficiency_ln>
-2.25049365324624

> <r_i_glide_gscore>
-9.49455326769986

> <r_i_glide_evdw>
-42.1211166381836

> <r_i_glide_ecoul>
-2.54457902908325

> <r_i_glide_energy>
-44.6656956672668

> <r_i_glide_einternal>
9.60989856719971

> <r_i_glide_emodel>
-61.6591609400764

> <i_i_glide_confnum>
236

> <i_i_glide_posenum>
349

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
49180806

> <s_rge_R1_s_m_title>
49180806

> <s_rge_R1_s_m_entry_id>
16070

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.96

> <s_rge_R1_s_m_smiles>
[*]CC1(CC1)CCO

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
41

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
96

> <r_rge_R1_r_sd_MW>
100.1589

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.0571

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCCC1(C)CC1

> <i_rge_R1_i_sd_canvasUID>
44

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCCC1(C)CC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
e9f2c383c5fd12318e6afac77feaf900661802464fad6281457813da

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-37.0622470592571

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.50856523229595

> <r_psp_MMGBSA_dG_Bind_Covalent>
10.5374161787631

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.645176000676656

> <r_psp_MMGBSA_dG_Bind_Lipo>
-29.1264592474672

> <r_psp_MMGBSA_dG_Bind_Packing>
-3.22638413763343e-008

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
30.1977034738302

> <r_psp_MMGBSA_dG_Bind_vdW>
-41.5171661990639

> <r_psp_Lig_Strain_Energy>
12.2617912938412

> <r_psp_Lig_Strain_Coulomb>
-0.555077131543243

> <r_psp_Lig_Strain_Covalent>
10.5376170468765

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.267745493714791

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.718496761871364

> <r_psp_Lig_Strain_vdW>
1.82850011035139

> <r_psp_Ligand_Energy>
9.49652110488725

> <r_psp_Ligand_Coulomb>
-8.47446324282301

> <r_psp_Ligand_Covalent>
17.4356259064205

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.27695563578274

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.262696887496

> <r_psp_Ligand_vdW>
13.0750109645685

> <r_psp_Complex_Energy>
-34122.8167666882

> <r_psp_Complex_Coulomb>
-26473.8988424181

> <r_psp_Complex_Covalent>
4418.37956790659

> <r_psp_Complex_Hbond>
-550.742781083858

> <r_psp_Complex_Lipo>
-2181.92804722073

> <r_psp_Complex_Packing>
-55.8446424594727

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5186.61677377626

> <r_psp_Complex_vdW>
-4051.75735607599

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.3240383530501

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.95348810079304

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.645176000676429

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-28.858713753747

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-3.22638911143258e-008

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
29.4792067119606

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-43.3456663094203

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.48248988237028

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.22373482355542

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.78486321896305

> <r_i_glide_lipo>
-5.72652485643848

> <r_i_glide_hbond>
-0.223752011766098

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.20018420002733

> <r_i_glide_erotb>
1.14365048680371

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
53

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   340.464

> <r_qp_dipole>
     7.257

> <r_qp_SASA>
   660.803

> <r_qp_FOSA>
   398.842

> <r_qp_FISA>
    97.063

> <r_qp_PISA>
   164.897

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1171.419

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0449579

> <r_qp_ACxDN^.5/SA>
   0.0110088

> <r_qp_glob>
   0.8132704

> <r_qp_QPpolrz>
    37.806

> <r_qp_QPlogPC16>
    11.629

> <r_qp_QPlogPoct>
    19.232

> <r_qp_QPlogPw>
    10.078

> <r_qp_QPlogPo/w>
     4.002

> <r_qp_QPlogS>
    -5.296

> <r_qp_CIQPlogS>
    -4.577

> <r_qp_QPlogHERG>
    -5.340

> <r_qp_QPPCaco>
  1189.739

> <r_qp_QPlogBB>
    -0.837

> <r_qp_QPPMDCK>
   596.904

> <r_qp_QPlogKp>
    -2.055

> <r_qp_IP(eV)>
     8.462

> <r_qp_EA(eV)>
     0.496

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.521

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    69.313

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0151471463575611

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,49180806
                    3D
 Structure written by MMmdl.
 53 56  0  0  1  0            999 V2000
   -1.9993    4.2931    1.4578 C   0  0  0  0  0  0
   -1.5391    3.2631    0.6296 C   0  0  0  0  0  0
   -0.9892    2.0563    1.1491 C   0  0  0  0  0  0
   -0.9093    1.8950    2.5421 C   0  0  0  0  0  0
   -1.3681    2.9194    3.3686 C   0  0  0  0  0  0
   -1.9003    4.0903    2.8347 C   0  0  0  0  0  0
   -0.6278    1.2452    0.0204 C   0  0  0  0  0  0
   -0.9598    1.9484   -1.1394 C   0  0  0  0  0  0
   -1.4976    3.1542   -0.7442 N   0  0  0  0  0  0
   -0.7695    1.6073   -2.5318 C   0  0  0  0  0  0
   -0.2742    0.3733   -2.7456 N   0  0  0  0  0  0
   -1.0385    2.4043   -3.4332 O   0  0  0  0  0  0
    0.0870   -0.2005   -4.0424 C   0  0  0  0  0  0
    1.3332    0.4416   -4.7089 C   0  0  0  0  0  0
    1.7350   -0.2206   -6.0414 C   0  0  0  0  0  0
    1.8614   -1.7475   -5.9194 C   0  0  0  0  0  0
    0.5681   -2.3692   -5.3686 C   0  0  0  0  0  0
    0.1525   -1.7472   -4.0213 C   0  0  0  0  0  0
   -2.4145    5.2068    1.0585 H   0  0  0  0  0  0
   -0.4994    0.9926    2.9712 H   0  0  0  0  0  0
   -1.3101    2.8035    4.4411 H   0  0  0  0  0  0
   -2.2462    4.8630    3.5057 H   0  0  0  0  0  0
   -1.8051    3.8425   -1.4164 H   0  0  0  0  0  0
   -0.0437   -0.1855   -1.9362 H   0  0  0  0  0  0
   -0.7443    0.0213   -4.7164 H   0  0  0  0  0  0
    1.1705    1.5070   -4.8767 H   0  0  0  0  0  0
    2.1792    0.3558   -4.0248 H   0  0  0  0  0  0
    0.9908    0.0203   -6.8021 H   0  0  0  0  0  0
    2.6760    0.2022   -6.3955 H   0  0  0  0  0  0
    2.0973   -2.1802   -6.8924 H   0  0  0  0  0  0
    2.6969   -1.9958   -5.2629 H   0  0  0  0  0  0
   -0.2361   -2.2327   -6.0931 H   0  0  0  0  0  0
    0.6935   -3.4469   -5.2558 H   0  0  0  0  0  0
    0.8855   -2.0597   -3.2764 H   0  0  0  0  0  0
   -0.8083   -2.1621   -3.7129 H   0  0  0  0  0  0
   -0.0736   -0.0049    0.0785 O   0  0  0  0  0  0
    1.3196    0.0163    0.3642 C   0  0  0  0  0  0
    1.9101   -1.3399   -0.0527 C   0  0  0  0  0  0
    3.4522   -1.3916   -0.0068 C   0  0  0  0  0  0
    4.0910   -1.1743    1.3772 C   0  0  0  0  0  0
    4.1266   -2.3748   -0.9368 C   0  0  0  0  0  0
    4.1984   -0.8855   -1.2203 C   0  0  0  0  0  0
    1.8249    0.8158   -0.1843 H   0  0  0  0  0  0
    1.4759    0.1965    1.4288 H   0  0  0  0  0  0
    1.5022   -2.1239    0.5866 H   0  0  0  0  0  0
    1.5652   -1.5729   -1.0609 H   0  0  0  0  0  0
    5.1765   -1.2778    1.3463 H   0  0  0  0  0  0
    3.7142   -1.9002    2.0981 H   0  0  0  0  0  0
    3.8743   -0.1769    1.7601 H   0  0  0  0  0  0
    5.0236   -2.8924   -0.5957 H   0  0  0  0  0  0
    3.5077   -3.0061   -1.5755 H   0  0  0  0  0  0
    3.6277   -0.4764   -2.0547 H   0  0  0  0  0  0
    5.1441   -0.3625   -1.0742 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 43  1  0  0  0
 37 44  1  0  0  0
 38 39  1  0  0  0
 38 45  1  0  0  0
 38 46  1  0  0  0
 39 42  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 40 47  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
M  END
> <s_m_entry_id>
7941

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34135.0932765119

> <r_psp_Prime_Solv_GB>
-5189.25562460997

> <r_psp_Prime_Coulomb>
-26474.7939519414

> <r_psp_Prime_vdW>
-4065.23148374206

> <r_psp_Prime_Covalent>
4419.41032853615

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.78660073651

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.183410030517

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.974368489722

> <r_psp_Prime_Bond_SGB>
49963.3203370151

> <r_psp_Prime_Angle_Covalent>
2228.15279537549

> <r_psp_Prime_Angle_SGB>
-21649.8667947571

> <r_psp_Prime_Torsion_Covalent>
1723.28316467094

> <r_psp_Prime_NB14_LJ>
4239.01782796646

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25526.8175277091

> <r_psp_Prime_NB14_SGB>
-15611.0052106051

> <r_psp_Prime_NBShort_LJ>
-7889.19867501154

> <r_psp_Prime_NBShort_Lipo>
-2178.78660073651

> <r_psp_Prime_NBShort_Elec>
-53016.7769611821

> <r_psp_Prime_NBShort_SGB>
18007.3544809828

> <r_psp_Prime_NBLong_LJ>
-415.050636696986

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1015.16548153156

> <r_psp_Prime_NBLong_SGB>
-1162.83552608682

> <r_psp_Prime_Self_SGB>
-34736.2229111588

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
865

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIMl0xW0NIMl1DMShbQ0gzXSlbQ0gyXVtDSDJdT2MoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
27.319286

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,49180806-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
135

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-6.83568212089069

> <r_i_glide_ligand_efficiency>
-0.273427284835628

> <r_i_glide_ligand_efficiency_sa>
-0.799506230112919

> <r_i_glide_ligand_efficiency_ln>
-1.62026151151397

> <r_i_glide_gscore>
-6.83568212089069

> <r_i_glide_evdw>
-33.0014572143555

> <r_i_glide_ecoul>
0.331976473331451

> <r_i_glide_energy>
-32.669480741024

> <r_i_glide_einternal>
4.29153203964233

> <r_i_glide_emodel>
-37.9825102581715

> <i_i_glide_confnum>
109

> <i_i_glide_posenum>
113

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
49180806

> <s_rge_R1_s_m_title>
49180806

> <s_rge_R1_s_m_entry_id>
16069

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.96

> <s_rge_R1_s_m_smiles>
[*]OCCC1(C)CC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
41

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
96

> <r_rge_R1_r_sd_MW>
100.1589

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.0571

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCCC1(C)CC1

> <i_rge_R1_i_sd_canvasUID>
44

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCCC1(C)CC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
6ca189d61b10413de0bc6470c4dca9c356aa33510f9267a8b66a7349

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-37.6319114988873

> <r_psp_MMGBSA_dG_Bind_Coulomb>
4.94101856624911

> <r_psp_MMGBSA_dG_Bind_Covalent>
11.0409486249109

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.085804947336328

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.6303131025202

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
22.7343487205208

> <r_psp_MMGBSA_dG_Bind_vdW>
-52.6321093606289

> <r_psp_Lig_Strain_Energy>
19.172151821331

> <r_psp_Lig_Strain_Coulomb>
2.01995390333813

> <r_psp_Lig_Strain_Covalent>
11.0411494930235

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
2.26149659252766

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.402436823020565

> <r_psp_Lig_Strain_vdW>
3.44711500942117

> <r_psp_Ligand_Energy>
-2.21032427918232

> <r_psp_Ligand_Coulomb>
-20.8191565646608

> <r_psp_Ligand_Covalent>
17.9628540898333

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-4.63165529651104

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-5.43819296790082

> <r_psp_Ligand_vdW>
10.7158264600571

> <r_psp_Complex_Energy>
-34135.0932765119

> <r_psp_Complex_Coulomb>
-26474.7939519414

> <r_psp_Complex_Covalent>
4419.41032853615

> <r_psp_Complex_Hbond>
-550.183410030517

> <r_psp_Complex_Lipo>
-2178.78660073651

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.25562460997

> <r_psp_Complex_vdW>
-4065.23148374206

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-56.8040633201672

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
2.92106466287078

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0858049473361007

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.8918096950429

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
22.3319118975014

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-56.0792243700544

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.50527645995549

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.25791468993324

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.9198907626211

> <r_i_glide_lipo>
-4.36772109579869

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.83316519194321

> <r_i_glide_erotb>
0.980271845831755

> <r_i_glide_esite>
-0.0147912892624862

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2409

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   340.464

> <r_qp_dipole>
     3.465

> <r_qp_SASA>
   620.079

> <r_qp_FOSA>
   380.418

> <r_qp_FISA>
    62.946

> <r_qp_PISA>
   176.716

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1149.176

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0104476

> <r_qp_ACxDN^.5/SA>
   0.0074123

> <r_qp_glob>
   0.8556750

> <r_qp_QPpolrz>
    37.671

> <r_qp_QPlogPC16>
    11.061

> <r_qp_QPlogPoct>
    16.782

> <r_qp_QPlogPw>
     7.649

> <r_qp_QPlogPo/w>
     4.710

> <r_qp_QPlogS>
    -5.227

> <r_qp_CIQPlogS>
    -5.031

> <r_qp_QPlogHERG>
    -4.710

> <r_qp_QPPCaco>
  2506.037

> <r_qp_QPlogBB>
    -0.371

> <r_qp_QPPMDCK>
  1335.391

> <r_qp_QPlogKp>
    -1.481

> <r_qp_IP(eV)>
     8.427

> <r_qp_EA(eV)>
     0.530

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.782

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    56.785

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0667010029957048

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,49253459
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
   -3.2854    1.6539   -0.0034 C   0  0  0  0  0  0
   -2.2255    0.7403   -0.0217 C   0  0  0  0  0  0
   -0.8630    1.1449    0.0306 C   0  0  0  0  0  0
   -0.5773    2.5192    0.1063 C   0  0  0  0  0  0
   -1.6290    3.4336    0.1254 C   0  0  0  0  0  0
   -2.9529    3.0065    0.0713 C   0  0  0  0  0  0
   -0.0476   -0.0422   -0.0128 C   0  0  0  0  0  0
   -0.9292   -1.1319   -0.0703 C   0  0  0  0  0  0
   -2.2162   -0.6317   -0.0874 N   0  0  0  0  0  0
   -0.6254   -2.5513   -0.1303 C   0  0  0  0  0  0
   -1.6914   -3.3745   -0.0445 N   0  0  0  0  0  0
    0.5316   -2.9599   -0.2325 O   0  0  0  0  0  0
   -1.6455   -4.8380   -0.0819 C   0  0  0  0  0  0
   -2.9058   -5.4997    0.5259 C   0  0  0  0  0  0
   -2.8764   -7.0403    0.4819 C   0  0  0  0  0  0
   -2.5668   -7.5765   -0.9250 C   0  0  0  0  0  0
   -1.2553   -6.9879   -1.4698 C   0  0  0  0  0  0
   -1.2537   -5.4466   -1.4550 C   0  0  0  0  0  0
   -4.3169    1.3363   -0.0436 H   0  0  0  0  0  0
    0.4437    2.8686    0.1488 H   0  0  0  0  0  0
   -1.4143    4.4907    0.1831 H   0  0  0  0  0  0
   -3.7433    3.7427    0.0886 H   0  0  0  0  0  0
   -3.0222   -1.2371   -0.1357 H   0  0  0  0  0  0
   -2.6134   -2.9651   -0.0424 H   0  0  0  0  0  0
   -0.8405   -5.1299    0.5980 H   0  0  0  0  0  0
   -3.0432   -5.1716    1.5573 H   0  0  0  0  0  0
   -3.7830   -5.1663   -0.0312 H   0  0  0  0  0  0
   -2.1228   -7.4061    1.1812 H   0  0  0  0  0  0
   -3.8303   -7.4392    0.8293 H   0  0  0  0  0  0
   -2.5037   -8.6650   -0.9018 H   0  0  0  0  0  0
   -3.3881   -7.3324   -1.6007 H   0  0  0  0  0  0
   -0.4197   -7.3538   -0.8708 H   0  0  0  0  0  0
   -1.0800   -7.3480   -2.4842 H   0  0  0  0  0  0
   -1.9641   -5.1014   -2.2079 H   0  0  0  0  0  0
   -0.2702   -5.0910   -1.7649 H   0  0  0  0  0  0
    3.7667    1.2905    4.3529 C   0  0  0  0  0  0
    2.9926    0.6215    3.2424 C   0  0  0  0  0  0
    2.7559    1.0470    1.9419 C   0  0  0  0  0  0
    2.0021    0.0519    1.3758 N   0  0  0  0  0  0
    1.4751   -0.0294    0.0201 C   0  0  0  0  0  0
    1.7825   -0.9308    2.2557 N   0  0  0  0  0  0
    2.4122   -0.5530    3.4284 N   0  0  0  0  0  0
    4.1706    2.2547    4.0431 H   0  0  0  0  0  0
    4.6101    0.6815    4.6797 H   0  0  0  0  0  0
    3.1417    1.4725    5.2276 H   0  0  0  0  0  0
    3.0433    1.9291    1.3892 H   0  0  0  0  0  0
    1.9205   -0.9039   -0.4525 H   0  0  0  0  0  0
    1.8632    0.8192   -0.5448 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 42  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 38 46  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 40 47  1  0  0  0
 40 48  1  0  0  0
 41 42  2  0  0  0
M  END
> <s_m_entry_id>
7604

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34120.6799400073

> <r_psp_Prime_Solv_GB>
-5187.43935808542

> <r_psp_Prime_Coulomb>
-26482.9374940573

> <r_psp_Prime_vdW>
-4051.71860363069

> <r_psp_Prime_Covalent>
4421.62480433821

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.85875817265

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.097995616759

> <r_psp_Prime_Packing>
-55.8446432222919

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.98735269874

> <r_psp_Prime_Bond_SGB>
49972.2644928028

> <r_psp_Prime_Angle_Covalent>
2228.13488490238

> <r_psp_Prime_Angle_SGB>
-21660.4857389246

> <r_psp_Prime_Torsion_Covalent>
1726.50256673708

> <r_psp_Prime_NB14_LJ>
4237.81430660202

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25569.6268593208

> <r_psp_Prime_NB14_SGB>
-15619.5781684093

> <r_psp_Prime_NBShort_LJ>
-7874.85741670987

> <r_psp_Prime_NBShort_Lipo>
-2173.85875817265

> <r_psp_Prime_NBShort_Elec>
-53063.1195236799

> <r_psp_Prime_NBShort_SGB>
18018.4566698103

> <r_psp_Prime_NBLong_LJ>
-414.675493522839

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1010.55517030175

> <r_psp_Prime_NBLong_SGB>
-1158.43658983154

> <r_psp_Prime_Self_SGB>
-34739.6600235331

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
528

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdbihubjMpW2NIXWMzW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
32.766808

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,49253459-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
139

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-9.10806426304252

> <r_i_glide_ligand_efficiency>
-0.364322570521701

> <r_i_glide_ligand_efficiency_sa>
-1.06528565749375

> <r_i_glide_ligand_efficiency_ln>
-2.1588841770016

> <r_i_glide_gscore>
-9.10806426304252

> <r_i_glide_evdw>
-44.0953216552734

> <r_i_glide_ecoul>
-0.316518515348434

> <r_i_glide_energy>
-44.4118401706219

> <r_i_glide_einternal>
1.44425272941589

> <r_i_glide_emodel>
-68.8145580311508

> <i_i_glide_confnum>
78

> <i_i_glide_posenum>
227

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
49253459

> <s_rge_R1_s_m_title>
49253459

> <s_rge_R1_s_m_entry_id>
16073

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.97

> <s_rge_R1_s_m_smiles>
[*]Cn(nn1)cc1C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
42

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
97

> <r_rge_R1_r_sd_MW>
97.1185

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
30.71

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.1128

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1cn(C)nn1

> <i_rge_R1_i_sd_canvasUID>
45

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1cn(C)nn1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
7707b76f1488f0dad1ef36cc3495277ed686ce09d1a940d22219d76d

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-28.860720472665

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.31104442741344

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.22373671612877

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.000390533577956376

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.1192102087903

> <r_psp_MMGBSA_dG_Bind_Packing>
-7.95082954141435e-007

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
30.3256740481238

> <r_psp_MMGBSA_dG_Bind_vdW>
-38.9794852719697

> <r_psp_Lig_Strain_Energy>
7.92134187846119

> <r_psp_Lig_Strain_Coulomb>
-0.032304132824521

> <r_psp_Lig_Strain_Covalent>
6.22393758424168

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0397060378081091

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.374991322014154

> <r_psp_Lig_Strain_vdW>
1.3150110672218

> <r_psp_Ligand_Energy>
3.431821199198

> <r_psp_Ligand_Coulomb>
-19.7106356869095

> <r_psp_Ligand_Covalent>
24.9945418006699

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.21491562637643

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.2132517709535

> <r_psp_Ligand_vdW>
10.5760824827674

> <r_psp_Complex_Energy>
-34120.6799400073

> <r_psp_Complex_Coulomb>
-26482.9374940573

> <r_psp_Complex_Covalent>
4421.62480433821

> <r_psp_Complex_Hbond>
-550.097995616759

> <r_psp_Complex_Lipo>
-2173.85875817265

> <r_psp_Complex_Packing>
-55.8446432222919

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.43935808542

> <r_psp_Complex_vdW>
-4051.71860363069

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-36.7820623510706

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.27874029462691

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.000390533577729002

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.1589162465934

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-7.95083003879427e-007

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
29.9506827261121

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-40.294496339196

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.1544288189066

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.7316432283599

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-6.84085563802215

> <r_i_glide_lipo>
-5.18748405491897

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.49831958622523

> <r_i_glide_erotb>
0.829983238167626

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
220

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   337.424

> <r_qp_dipole>
     8.197

> <r_qp_SASA>
   656.087

> <r_qp_FOSA>
   365.470

> <r_qp_FISA>
    91.017

> <r_qp_PISA>
   199.601

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1142.024

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0588416

> <r_qp_ACxDN^.5/SA>
   0.0107776

> <r_qp_glob>
   0.8053543

> <r_qp_QPpolrz>
    38.888

> <r_qp_QPlogPC16>
    11.325

> <r_qp_QPlogPoct>
    18.865

> <r_qp_QPlogPw>
    10.247

> <r_qp_QPlogPo/w>
     3.793

> <r_qp_QPlogS>
    -5.655

> <r_qp_CIQPlogS>
    -4.832

> <r_qp_QPlogHERG>
    -5.633

> <r_qp_QPPCaco>
  1357.646

> <r_qp_QPlogBB>
    -0.613

> <r_qp_QPPMDCK>
   688.457

> <r_qp_QPlogKp>
    -2.110

> <r_qp_IP(eV)>
     8.784

> <r_qp_EA(eV)>
     0.743

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.524

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    80.990

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00579989836182589

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,49253459
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
   -3.1913    1.6206    0.1029 C   0  0  0  0  0  0
   -2.1437    0.6944    0.0514 C   0  0  0  0  0  0
   -0.7755    1.0804    0.0845 C   0  0  0  0  0  0
   -0.4713    2.4502    0.1769 C   0  0  0  0  0  0
   -1.5107    3.3773    0.2294 C   0  0  0  0  0  0
   -2.8406    2.9676    0.1921 C   0  0  0  0  0  0
    0.0241   -0.1166    0.0055 C   0  0  0  0  0  0
   -0.8731   -1.1944   -0.0470 C   0  0  0  0  0  0
   -2.1531   -0.6761   -0.0337 N   0  0  0  0  0  0
   -0.5939   -2.6190   -0.1174 C   0  0  0  0  0  0
   -1.6774   -3.4210   -0.0547 N   0  0  0  0  0  0
    0.5559   -3.0505   -0.2063 O   0  0  0  0  0  0
   -1.6655   -4.8845   -0.1066 C   0  0  0  0  0  0
   -2.9454   -5.5200    0.4883 C   0  0  0  0  0  0
   -2.9583   -7.0597    0.4235 C   0  0  0  0  0  0
   -2.6603   -7.5847   -0.9902 C   0  0  0  0  0  0
   -1.3294   -7.0280   -1.5213 C   0  0  0  0  0  0
   -1.2805   -5.4877   -1.4841 C   0  0  0  0  0  0
   -4.2273    1.3161    0.0765 H   0  0  0  0  0  0
    0.5546    2.7862    0.2069 H   0  0  0  0  0  0
   -1.2814    4.4305    0.2993 H   0  0  0  0  0  0
   -3.6211    3.7132    0.2335 H   0  0  0  0  0  0
   -2.9681   -1.2702   -0.0741 H   0  0  0  0  0  0
   -2.5898   -2.9905   -0.0575 H   0  0  0  0  0  0
   -0.8722   -5.2040    0.5742 H   0  0  0  0  0  0
   -3.0770   -5.2025    1.5240 H   0  0  0  0  0  0
   -3.8117   -5.1557   -0.0665 H   0  0  0  0  0  0
   -2.2169   -7.4552    1.1195 H   0  0  0  0  0  0
   -3.9235   -7.4368    0.7637 H   0  0  0  0  0  0
   -2.6307   -8.6749   -0.9833 H   0  0  0  0  0  0
   -3.4708   -7.3049   -1.6650 H   0  0  0  0  0  0
   -0.5075   -7.4282   -0.9255 H   0  0  0  0  0  0
   -1.1615   -7.3788   -2.5403 H   0  0  0  0  0  0
   -1.9735   -5.1117   -2.2385 H   0  0  0  0  0  0
   -0.2836   -5.1581   -1.7795 H   0  0  0  0  0  0
    1.5464   -0.1202    0.0086 C   0  0  0  0  0  0
    2.0894    0.0616    1.4102 C   0  0  0  0  0  0
    2.6854    1.1730    1.9923 C   0  0  0  0  0  0
    2.9876    0.7814    3.2696 N   0  0  0  0  0  0
    3.6143    1.5446    4.3323 C   0  0  0  0  0  0
    2.6135   -0.4822    3.4809 N   0  0  0  0  0  0
    2.0533   -0.9237    2.2952 N   0  0  0  0  0  0
    1.9583   -1.0231   -0.4391 H   0  0  0  0  0  0
    1.9115    0.6797   -0.6367 H   0  0  0  0  0  0
    2.9090    2.1657    1.6307 H   0  0  0  0  0  0
    3.8775    2.5391    3.9704 H   0  0  0  0  0  0
    4.5187    1.0330    4.6639 H   0  0  0  0  0  0
    2.9208    1.6392    5.1686 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 42  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 38 45  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 40 46  1  0  0  0
 40 47  1  0  0  0
 40 48  1  0  0  0
 41 42  2  0  0  0
M  END
> <s_m_entry_id>
7591

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34139.4757886014

> <r_psp_Prime_Solv_GB>
-5189.57452077064

> <r_psp_Prime_Coulomb>
-26490.3899329578

> <r_psp_Prime_vdW>
-4062.59200302385

> <r_psp_Prime_Covalent>
4423.87435003982

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2174.30338448511

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.237763416264

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.193825140079

> <r_psp_Prime_Bond_SGB>
49971.6598868839

> <r_psp_Prime_Angle_Covalent>
2226.4422204154

> <r_psp_Prime_Angle_SGB>
-21657.7118408336

> <r_psp_Prime_Torsion_Covalent>
1729.23830448433

> <r_psp_Prime_NB14_LJ>
4237.09256454998

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25554.2148404769

> <r_psp_Prime_NB14_SGB>
-15622.4348296424

> <r_psp_Prime_NBShort_LJ>
-7884.67455648874

> <r_psp_Prime_NBShort_Lipo>
-2174.30338448511

> <r_psp_Prime_NBShort_Elec>
-53059.8563569596

> <r_psp_Prime_NBShort_SGB>
18023.4514160167

> <r_psp_Prime_NBLong_LJ>
-415.010011085083

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1015.25158352487

> <r_psp_Prime_NBLong_SGB>
-1164.56703485177

> <r_psp_Prime_Self_SGB>
-34739.9721183435

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
515

> <i_lp_mmshare_version>
53156

> <s_epik_input>
bjFubihbQ0gzXSlbY0hdYzFbQ0gyXWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
37.268055

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,49253459-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
137

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.39627617286585

> <r_i_glide_ligand_efficiency>
-0.335851046914634

> <r_i_glide_ligand_efficiency_sa>
-0.982034417522069

> <r_i_glide_ligand_efficiency_ln>
-1.99016906906193

> <r_i_glide_gscore>
-8.39627617286585

> <r_i_glide_evdw>
-44.3445930480957

> <r_i_glide_ecoul>
0.254610955715179

> <r_i_glide_energy>
-44.0899820923805

> <r_i_glide_einternal>
8.01915645599365

> <r_i_glide_emodel>
-62.1078604336361

> <i_i_glide_confnum>
61

> <i_i_glide_posenum>
110

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
49253459

> <s_rge_R1_s_m_title>
49253459

> <s_rge_R1_s_m_entry_id>
16071

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.97

> <s_rge_R1_s_m_smiles>
[*]Cc1cn(C)nn1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
42

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
97

> <r_rge_R1_r_sd_MW>
97.1185

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
30.71

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.1128

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1cn(C)nn1

> <i_rge_R1_i_sd_canvasUID>
45

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1cn(C)nn1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
70d4b7273008776676f21a48de6bd7abc6e5367d34e83bc233d3fc9b

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-41.300697137558

> <r_psp_MMGBSA_dG_Bind_Coulomb>
0.642948679313122

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.66737527874375

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.140158333082582

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.8694151134682

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
25.1010093799187

> <r_psp_MMGBSA_dG_Bind_vdW>
-49.7024570288986

> <r_psp_Lig_Strain_Energy>
7.2422386367857

> <r_psp_Lig_Strain_Coulomb>
-0.0706342922746046

> <r_psp_Lig_Strain_Covalent>
4.66757614685616

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0711917109508944

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.0703532186852129

> <r_psp_Lig_Strain_vdW>
2.6461352744698

> <r_psp_Ligand_Energy>
-2.9240507300219

> <r_psp_Ligand_Coulomb>
-32.1170676940993

> <r_psp_Ligand_Covalent>
28.8004489396641

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.90933703415946

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-8.12374978796744

> <r_psp_Ligand_vdW>
10.4256548465402

> <r_psp_Complex_Energy>
-34139.4757886014

> <r_psp_Complex_Coulomb>
-26490.3899329578

> <r_psp_Complex_Covalent>
4423.87435003982

> <r_psp_Complex_Hbond>
-550.237763416264

> <r_psp_Complex_Lipo>
-2174.30338448511

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.57452077064

> <r_psp_Complex_vdW>
-4062.59200302385

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.5429357742905

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
0.713582971548021

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.140158333082354

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.7982234025121

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
25.0306561612351

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-52.3485923033732

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.65202788550232

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.47804182825348

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.78950290361965

> <r_i_glide_lipo>
-4.68022148238217

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.3669999196038

> <r_i_glide_erotb>
0.829983238167626

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1243

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   337.424

> <r_qp_dipole>
     5.970

> <r_qp_SASA>
   655.765

> <r_qp_FOSA>
   364.921

> <r_qp_FISA>
    95.558

> <r_qp_PISA>
   195.285

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1140.860

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0312438

> <r_qp_ACxDN^.5/SA>
   0.0107829

> <r_qp_glob>
   0.8052027

> <r_qp_QPpolrz>
    38.800

> <r_qp_QPlogPC16>
    11.315

> <r_qp_QPlogPoct>
    18.471

> <r_qp_QPlogPw>
    10.248

> <r_qp_QPlogPo/w>
     3.749

> <r_qp_QPlogS>
    -5.649

> <r_qp_CIQPlogS>
    -4.832

> <r_qp_QPlogHERG>
    -5.615

> <r_qp_QPPCaco>
  1229.482

> <r_qp_QPlogBB>
    -0.660

> <r_qp_QPPMDCK>
   618.485

> <r_qp_QPlogKp>
    -2.209

> <r_qp_IP(eV)>
     8.365

> <r_qp_EA(eV)>
     0.368

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.521

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    83.380

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00467850702528628

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,49262649
                    3D
 Structure written by MMmdl.
 50 53  0  0  1  0            999 V2000
   -3.0342    1.8246    0.5897 C   0  0  0  0  0  0
   -2.0375    0.8499    0.4690 C   0  0  0  0  0  0
   -0.6679    1.1738    0.2595 C   0  0  0  0  0  0
   -0.3108    2.5311    0.1694 C   0  0  0  0  0  0
   -1.2998    3.5058    0.2870 C   0  0  0  0  0  0
   -2.6313    3.1565    0.4933 C   0  0  0  0  0  0
    0.0716   -0.0621    0.1871 C   0  0  0  0  0  0
   -0.8635   -1.0955    0.3382 C   0  0  0  0  0  0
   -2.1056   -0.5210    0.5182 N   0  0  0  0  0  0
   -0.6365   -2.5289    0.3689 C   0  0  0  0  0  0
   -1.7509   -3.2882    0.3263 N   0  0  0  0  0  0
    0.4999   -2.9998    0.4361 O   0  0  0  0  0  0
   -1.7907   -4.7521    0.3260 C   0  0  0  0  0  0
   -3.1650   -5.3182    0.7596 C   0  0  0  0  0  0
   -3.2342   -6.8580    0.7420 C   0  0  0  0  0  0
   -2.7671   -7.4459   -0.5993 C   0  0  0  0  0  0
   -1.3533   -6.9598   -0.9562 C   0  0  0  0  0  0
   -1.2476   -5.4219   -0.9652 C   0  0  0  0  0  0
   -4.0711    1.5673    0.7492 H   0  0  0  0  0  0
    0.7163    2.8220    0.0058 H   0  0  0  0  0  0
   -1.0291    4.5492    0.2161 H   0  0  0  0  0  0
   -3.3719    3.9379    0.5801 H   0  0  0  0  0  0
   -2.9346   -1.0783    0.6640 H   0  0  0  0  0  0
   -2.6357   -2.8263    0.1778 H   0  0  0  0  0  0
   -1.1113   -5.0730    1.1201 H   0  0  0  0  0  0
   -3.4240   -4.9580    1.7564 H   0  0  0  0  0  0
   -3.9315   -4.9429    0.0793 H   0  0  0  0  0  0
   -2.6133   -7.2563    1.5462 H   0  0  0  0  0  0
   -4.2524   -7.1853    0.9565 H   0  0  0  0  0  0
   -2.7853   -8.5355   -0.5545 H   0  0  0  0  0  0
   -3.4641   -7.1604   -1.3888 H   0  0  0  0  0  0
   -0.6408   -7.3655   -0.2363 H   0  0  0  0  0  0
   -1.0591   -7.3564   -1.9286 H   0  0  0  0  0  0
   -1.8170   -5.0512   -1.8189 H   0  0  0  0  0  0
   -0.2077   -5.1399   -1.1346 H   0  0  0  0  0  0
    0.5886    0.9844   -2.7045 O   0  0  0  0  0  0
    1.6555    0.3938   -2.5507 C   0  0  0  0  0  0
    2.0041   -0.6216   -1.4459 C   0  0  2  0  0  0
    1.5787   -0.1591   -0.0251 C   0  0  0  0  0  0
    3.5037   -0.8493   -1.5857 C   0  0  0  0  0  0
    3.8057   -0.4758   -3.0239 C   0  0  0  0  0  0
    2.7388    0.4596   -3.3460 N   0  0  0  0  0  0
    1.4799   -1.5476   -1.6868 H   0  0  0  0  0  0
    2.0640    0.7879    0.2164 H   0  0  0  0  0  0
    1.9894   -0.8619    0.7006 H   0  0  0  0  0  0
    4.0536   -0.1841   -0.9163 H   0  0  0  0  0  0
    3.8112   -1.8677   -1.3445 H   0  0  0  0  0  0
    4.7840   -0.0037   -3.1217 H   0  0  0  0  0  0
    3.7679   -1.3339   -3.6971 H   0  0  0  0  0  0
    2.7497    0.9959   -4.2013 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  2  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 43  1  0  0  0
 39 44  1  0  0  0
 39 45  1  0  0  0
 40 41  1  0  0  0
 40 46  1  0  0  0
 40 47  1  0  0  0
 41 42  1  0  0  0
 41 48  1  0  0  0
 41 49  1  0  0  0
 42 50  1  0  0  0
M  END
> <s_m_entry_id>
7195

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34144.4804102393

> <r_psp_Prime_Solv_GB>
-5189.58946173283

> <r_psp_Prime_Coulomb>
-26487.7145474588

> <r_psp_Prime_vdW>
-4063.57623210792

> <r_psp_Prime_Covalent>
4419.0510518629

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.29006019727

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.10862661778

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.537201036222

> <r_psp_Prime_Bond_SGB>
49988.8273331096

> <r_psp_Prime_Angle_Covalent>
2226.80447003572

> <r_psp_Prime_Angle_SGB>
-21665.9333525003

> <r_psp_Prime_Torsion_Covalent>
1724.70938079096

> <r_psp_Prime_NB14_LJ>
4237.21982197015

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25557.9231813098

> <r_psp_Prime_NB14_SGB>
-15622.615384579

> <r_psp_Prime_NBShort_LJ>
-7885.81718135928

> <r_psp_Prime_NBShort_Lipo>
-2176.29006019727

> <r_psp_Prime_NBShort_Elec>
-53061.8996042865

> <r_psp_Prime_NBShort_SGB>
18028.223405936

> <r_psp_Prime_NBLong_LJ>
-414.978872718789

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.26187551785

> <r_psp_Prime_NBLong_SGB>
-1166.46729455159

> <r_psp_Prime_Self_SGB>
-34751.6241691476

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
119

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NAQEhdKEMzPU8pW0NIMl1bQ0gyXVtOSF0zKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
31.721371

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,49262649-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
141

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.92701893797835

> <r_i_glide_ligand_efficiency>
-0.357080757519134

> <r_i_glide_ligand_efficiency_sa>
-1.04411046784015

> <r_i_glide_ligand_efficiency_ln>
-2.11597100947081

> <r_i_glide_gscore>
-8.92701893797835

> <r_i_glide_evdw>
-41.484619140625

> <r_i_glide_ecoul>
-0.548335552215576

> <r_i_glide_energy>
-42.0329546928406

> <r_i_glide_einternal>
4.34017705917358

> <r_i_glide_emodel>
-64.5506863788802

> <i_i_glide_confnum>
113

> <i_i_glide_posenum>
170

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
49262649

> <s_rge_R1_s_m_title>
49262649

> <s_rge_R1_s_m_entry_id>
16074

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.98

> <s_rge_R1_s_m_smiles>
[*]CC(C1=O)CCN1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
43

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
98

> <r_rge_R1_r_sd_MW>
99.1311

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
29.1

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.0917

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
O=C1C(C)CCN1

> <i_rge_R1_i_sd_canvasUID>
46

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
O=C1C(C)CCN1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
2322665b6cb5608809eeee1098e79c5706317e728d84eb1e1890702d

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-39.3451624795198

> <r_psp_MMGBSA_dG_Bind_Coulomb>
2.90362243639174

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.48333452084262

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0110215345991946

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.4617864067473

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
26.93111725162

> <r_psp_MMGBSA_dG_Bind_vdW>
-49.1904287469379

> <r_psp_Lig_Strain_Energy>
9.97167402605183

> <r_psp_Lig_Strain_Coulomb>
7.8783992036327

> <r_psp_Lig_Strain_Covalent>
3.48353538895585

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.680454722129752

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-3.64585347582266

> <r_psp_Lig_Strain_vdW>
1.57513818715614

> <r_psp_Ligand_Energy>
-9.88420702593902

> <r_psp_Ligand_Coulomb>
-31.7023559521855

> <r_psp_Ligand_Covalent>
25.1611915206472

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.3036414530457

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.96879862186455

> <r_psp_Ligand_vdW>
8.92939748050949

> <r_psp_Complex_Energy>
-34144.4804102393

> <r_psp_Complex_Coulomb>
-26487.7145474588

> <r_psp_Complex_Covalent>
4419.0510518629

> <r_psp_Complex_Hbond>
-550.10862661778

> <r_psp_Complex_Lipo>
-2176.29006019727

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.58946173283

> <r_psp_Complex_vdW>
-4063.57623210792

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.3168365055244

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.97477676727794

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0110215345989673

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.1422411288718

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
30.5769707274449

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.7655669340984

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.57380649918079

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.36070974877119

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.32598258701984

> <r_i_glide_lipo>
-5.05949586730487

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.53232507080721

> <r_i_glide_erotb>
0.82128328999731

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
392

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
1

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   339.436

> <r_qp_dipole>
     2.682

> <r_qp_SASA>
   636.517

> <r_qp_FOSA>
   366.369

> <r_qp_FISA>
   108.921

> <r_qp_PISA>
   161.227

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1128.336

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0063757

> <r_qp_ACxDN^.5/SA>
   0.0136057

> <r_qp_glob>
   0.8234690

> <r_qp_QPpolrz>
    37.973

> <r_qp_QPlogPC16>
    11.274

> <r_qp_QPlogPoct>
    19.374

> <r_qp_QPlogPw>
    13.372

> <r_qp_QPlogPo/w>
     2.735

> <r_qp_QPlogS>
    -4.339

> <r_qp_CIQPlogS>
    -3.945

> <r_qp_QPlogHERG>
    -3.783

> <r_qp_QPPCaco>
   581.280

> <r_qp_QPlogBB>
    -0.748

> <r_qp_QPPMDCK>
   451.187

> <r_qp_QPlogKp>
    -2.575

> <r_qp_IP(eV)>
     8.159

> <r_qp_EA(eV)>
     0.215

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.100

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    92.434

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
    24.951

> <r_qp_PSA>
    88.173

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0413476823069241

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,49262649
                    3D
 Structure written by MMmdl.
 50 53  0  0  1  0            999 V2000
   -3.3350    1.7220   -0.2842 C   0  0  0  0  0  0
   -2.2710    0.8186   -0.1841 C   0  0  0  0  0  0
   -0.9123    1.2360   -0.1254 C   0  0  0  0  0  0
   -0.6362    2.6140   -0.1728 C   0  0  0  0  0  0
   -1.6921    3.5181   -0.2741 C   0  0  0  0  0  0
   -3.0114    3.0779   -0.3285 C   0  0  0  0  0  0
   -0.0910    0.0556   -0.0191 C   0  0  0  0  0  0
   -0.9655   -1.0413   -0.0440 C   0  0  0  0  0  0
   -2.2544   -0.5530   -0.1188 N   0  0  0  0  0  0
   -0.6662   -2.4562    0.0767 C   0  0  0  0  0  0
   -1.6606   -3.2849   -0.3044 N   0  0  0  0  0  0
    0.4243   -2.8551    0.4863 O   0  0  0  0  0  0
   -1.6203   -4.7484   -0.2590 C   0  0  0  0  0  0
   -1.6190   -5.3595    1.1683 C   0  0  0  0  0  0
   -1.6235   -6.9010    1.1809 C   0  0  0  0  0  0
   -2.7348   -7.4896    0.2966 C   0  0  0  0  0  0
   -2.6452   -6.9532   -1.1414 C   0  0  0  0  0  0
   -2.6613   -5.4126   -1.1926 C   0  0  0  0  0  0
   -4.3632    1.3937   -0.3269 H   0  0  0  0  0  0
    0.3811    2.9746   -0.1321 H   0  0  0  0  0  0
   -1.4836    4.5775   -0.3109 H   0  0  0  0  0  0
   -3.8054    3.8062   -0.4078 H   0  0  0  0  0  0
   -3.0565   -1.1659   -0.1228 H   0  0  0  0  0  0
   -2.5417   -2.8785   -0.5815 H   0  0  0  0  0  0
   -0.6571   -5.0358   -0.6892 H   0  0  0  0  0  0
   -0.7587   -5.0039    1.7369 H   0  0  0  0  0  0
   -2.5095   -5.0169    1.6979 H   0  0  0  0  0  0
   -0.6553   -7.2664    0.8344 H   0  0  0  0  0  0
   -1.7336   -7.2624    2.2041 H   0  0  0  0  0  0
   -2.6688   -8.5783    0.2920 H   0  0  0  0  0  0
   -3.7102   -7.2445    0.7200 H   0  0  0  0  0  0
   -1.7290   -7.3201   -1.6068 H   0  0  0  0  0  0
   -3.4669   -7.3521   -1.7375 H   0  0  0  0  0  0
   -3.6592   -5.0804   -0.9014 H   0  0  0  0  0  0
   -2.5078   -5.0852   -2.2223 H   0  0  0  0  0  0
    4.2363    0.9600    0.6615 O   0  0  0  0  0  0
    3.4560    0.6007    1.5412 C   0  0  0  0  0  0
    1.9211    0.5940    1.4634 C   0  0  1  0  0  0
    1.4287    0.0818    0.0849 C   0  0  0  0  0  0
    1.4754   -0.2244    2.6686 C   0  0  0  0  0  0
    2.6238   -0.0854    3.6492 C   0  0  0  0  0  0
    3.7626    0.1679    2.7781 N   0  0  0  0  0  0
    1.6075    1.6328    1.5793 H   0  0  0  0  0  0
    1.8595   -0.8977   -0.1228 H   0  0  0  0  0  0
    1.8182    0.7285   -0.7034 H   0  0  0  0  0  0
    0.5222    0.1008    3.0870 H   0  0  0  0  0  0
    1.3621   -1.2743    2.3943 H   0  0  0  0  0  0
    2.4882    0.7482    4.3404 H   0  0  0  0  0  0
    2.7694   -0.9973    4.2298 H   0  0  0  0  0  0
    4.7088    0.1572    3.1303 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  2  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 43  1  0  0  0
 39 44  1  0  0  0
 39 45  1  0  0  0
 40 41  1  0  0  0
 40 46  1  0  0  0
 40 47  1  0  0  0
 41 42  1  0  0  0
 41 48  1  0  0  0
 41 49  1  0  0  0
 42 50  1  0  0  0
M  END
> <s_m_entry_id>
7158

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34138.508173002

> <r_psp_Prime_Solv_GB>
-5185.53598510201

> <r_psp_Prime_Coulomb>
-26493.6050636114

> <r_psp_Prime_vdW>
-4059.70689543251

> <r_psp_Prime_Covalent>
4422.78041960707

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.54964215113

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.638472324495

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.296683207601

> <r_psp_Prime_Bond_SGB>
49988.6266457087

> <r_psp_Prime_Angle_Covalent>
2226.73687939336

> <r_psp_Prime_Angle_SGB>
-21665.034965204

> <r_psp_Prime_Torsion_Covalent>
1727.74685700612

> <r_psp_Prime_NB14_LJ>
4237.67282171127

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25557.6527825078

> <r_psp_Prime_NB14_SGB>
-15624.0421457291

> <r_psp_Prime_NBShort_LJ>
-7882.62379697574

> <r_psp_Prime_NBShort_Lipo>
-2175.54964215113

> <r_psp_Prime_NBShort_Elec>
-53069.6175633004

> <r_psp_Prime_NBShort_SGB>
18026.1641729762

> <r_psp_Prime_NBLong_LJ>
-414.755920168028

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.35971718126

> <r_psp_Prime_NBLong_SGB>
-1160.43858707408

> <r_psp_Prime_Self_SGB>
-34750.8111057798

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
82

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NASF0oQzM9TylbQ0gyXVtDSDJdW05IXTMpYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
31.495376

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,49262649-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
140

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.65088274639158

> <r_i_glide_ligand_efficiency>
-0.346035309855663

> <r_i_glide_ligand_efficiency_sa>
-1.01181338298031

> <r_i_glide_ligand_efficiency_ln>
-2.05051845693084

> <r_i_glide_gscore>
-8.65088274639158

> <r_i_glide_evdw>
-44.6466941833496

> <r_i_glide_ecoul>
-1.81425452232361

> <r_i_glide_energy>
-46.4609487056732

> <r_i_glide_einternal>
8.44125461578369

> <r_i_glide_emodel>
-66.7000249606993

> <i_i_glide_confnum>
87

> <i_i_glide_posenum>
124

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
49262649

> <s_rge_R1_s_m_title>
49262649

> <s_rge_R1_s_m_entry_id>
16074

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.98

> <s_rge_R1_s_m_smiles>
[*]CC(C1=O)CCN1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
43

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
98

> <r_rge_R1_r_sd_MW>
99.1311

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
29.1

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.0917

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
O=C1C(C)CCN1

> <i_rge_R1_i_sd_canvasUID>
46

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
O=C1C(C)CCN1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
870367f715641b57a652a3f4d40468979b29f5e44e5fb13142c2376c

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-39.9921549848077

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-10.5781293409018

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.7071658523937

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.540867241314231

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.4976027317493

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
33.9965492668043

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.0792707899427

> <r_psp_Lig_Strain_Energy>
10.3220799281522

> <r_psp_Lig_Strain_Coulomb>
0.533404043951133

> <r_psp_Lig_Strain_Covalent>
6.70736672050554

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0290106257700866

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.440221773365408

> <r_psp_Lig_Strain_vdW>
3.49252031129094

> <r_psp_Ligand_Energy>
-3.26497728342036

> <r_psp_Ligand_Coulomb>
-24.1111203274879

> <r_psp_Ligand_Covalent>
25.6667279332698

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.5274070818988

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.9807540062293

> <r_psp_Ligand_vdW>
9.68757619892586

> <r_psp_Complex_Energy>
-34138.508173002

> <r_psp_Complex_Coulomb>
-26493.6050636114

> <r_psp_Complex_Covalent>
4422.78041960707

> <r_psp_Complex_Hbond>
-550.638472324495

> <r_psp_Complex_Lipo>
-2175.54964215113

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5185.53598510201

> <r_psp_Complex_vdW>
-4059.70689543251

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.3142349129048

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-11.1115333848938

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.540867241314004

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.5266133575142

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
34.4367710401712

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.571791101238

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.59968619939231

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.39952929908846

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.47933919957388

> <r_i_glide_lipo>
-4.60724678054339

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.36044636832947

> <r_i_glide_erotb>
0.82128328999731

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
796

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
1

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   339.436

> <r_qp_dipole>
     8.743

> <r_qp_SASA>
   634.828

> <r_qp_FOSA>
   346.178

> <r_qp_FISA>
   125.327

> <r_qp_PISA>
   163.323

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1127.599

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0677907

> <r_qp_ACxDN^.5/SA>
   0.0136419

> <r_qp_glob>
   0.8253009

> <r_qp_QPpolrz>
    37.964

> <r_qp_QPlogPC16>
    11.398

> <r_qp_QPlogPoct>
    20.305

> <r_qp_QPlogPw>
    14.663

> <r_qp_QPlogPo/w>
     2.620

> <r_qp_QPlogS>
    -3.788

> <r_qp_CIQPlogS>
    -3.945

> <r_qp_QPlogHERG>
    -3.763

> <r_qp_QPPCaco>
   304.064

> <r_qp_QPlogBB>
    -0.904

> <r_qp_QPPMDCK>
   306.339

> <r_qp_QPlogKp>
    -2.870

> <r_qp_IP(eV)>
     8.457

> <r_qp_EA(eV)>
     0.488

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.100

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    86.728

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
    40.762

> <r_qp_PSA>
    90.574

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0746737730604381

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,49263101
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
   -3.2947   -1.6928   -0.0585 C   0  0  0  0  0  0
   -2.2438   -0.7723    0.0188 C   0  0  0  0  0  0
   -0.8754   -1.1671    0.0259 C   0  0  0  0  0  0
   -0.5789   -2.5400   -0.0551 C   0  0  0  0  0  0
   -1.6227   -3.4601   -0.1352 C   0  0  0  0  0  0
   -2.9501   -3.0420   -0.1357 C   0  0  0  0  0  0
   -0.0786    0.0320    0.1164 C   0  0  0  0  0  0
   -0.9726    1.1121    0.1473 C   0  0  0  0  0  0
   -2.2524    0.5995    0.1041 N   0  0  0  0  0  0
   -0.7086    2.5247    0.3201 C   0  0  0  0  0  0
   -1.6230    3.3394   -0.2436 N   0  0  0  0  0  0
    0.2855    2.9263    0.9261 O   0  0  0  0  0  0
   -1.6009    4.8031   -0.2133 C   0  0  0  0  0  0
   -2.4473    5.4418   -1.3410 C   0  0  0  0  0  0
   -2.4583    6.9826   -1.3111 C   0  0  0  0  0  0
   -2.8321    7.5348    0.0738 C   0  0  0  0  0  0
   -1.9045    6.9753    1.1645 C   0  0  0  0  0  0
   -1.8778    5.4340    1.1779 C   0  0  0  0  0  0
   -4.3293   -1.3821   -0.0599 H   0  0  0  0  0  0
    0.4438   -2.8866   -0.0584 H   0  0  0  0  0  0
   -1.3982   -4.5148   -0.1984 H   0  0  0  0  0  0
   -3.7337   -3.7829   -0.1984 H   0  0  0  0  0  0
   -3.0660    1.1961    0.1436 H   0  0  0  0  0  0
   -2.4358    2.9208   -0.6706 H   0  0  0  0  0  0
   -0.5755    5.0954   -0.4550 H   0  0  0  0  0  0
   -2.0924    5.1041   -2.3160 H   0  0  0  0  0  0
   -3.4793    5.0999   -1.2445 H   0  0  0  0  0  0
   -1.4731    7.3561   -1.5949 H   0  0  0  0  0  0
   -3.1527    7.3622   -2.0617 H   0  0  0  0  0  0
   -2.7810    8.6242    0.0654 H   0  0  0  0  0  0
   -3.8673    7.2782    0.3046 H   0  0  0  0  0  0
   -0.8927    7.3513    1.0049 H   0  0  0  0  0  0
   -2.2139    7.3485    2.1415 H   0  0  0  0  0  0
   -2.8483    5.0854    1.5347 H   0  0  0  0  0  0
   -1.1362    5.0987    1.9042 H   0  0  0  0  0  0
    4.2008   -1.7931    2.7152 C   0  0  0  0  0  0
    4.3621   -1.6192    1.1986 C   0  0  0  0  0  0
    3.3442   -0.6643    0.6173 C   0  0  0  0  0  0
    3.3967    0.5362   -0.0703 C   0  0  0  0  0  0
    2.1842    0.9698   -0.3597 N   0  0  0  0  0  0
    1.3852    0.0558    0.1452 C   0  0  0  0  0  0
    2.0326   -0.9722    0.7536 O   0  0  0  0  0  0
    4.9490   -2.4805    3.1110 H   0  0  0  0  0  0
    3.2178   -2.1935    2.9666 H   0  0  0  0  0  0
    4.3140   -0.8418    3.2365 H   0  0  0  0  0  0
    5.3722   -1.2671    0.9865 H   0  0  0  0  0  0
    4.2785   -2.5930    0.7153 H   0  0  0  0  0  0
    4.2863    1.0789   -0.3534 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 46  1  0  0  0
 37 47  1  0  0  0
 38 42  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 39 48  1  0  0  0
 40 41  2  0  0  0
 41 42  1  0  0  0
M  END
> <s_m_entry_id>
7786

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34122.3656739105

> <r_psp_Prime_Solv_GB>
-5187.43974486595

> <r_psp_Prime_Coulomb>
-26474.7981094816

> <r_psp_Prime_vdW>
-4062.36891891512

> <r_psp_Prime_Covalent>
4423.74165566454

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.14993719891

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.098085125867

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.015184139248

> <r_psp_Prime_Bond_SGB>
49968.7986507823

> <r_psp_Prime_Angle_Covalent>
2224.26019289107

> <r_psp_Prime_Angle_SGB>
-21653.9122906339

> <r_psp_Prime_Torsion_Covalent>
1732.46627863422

> <r_psp_Prime_NB14_LJ>
4238.04149345476

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25580.4228746296

> <r_psp_Prime_NB14_SGB>
-15624.7607688832

> <r_psp_Prime_NBShort_LJ>
-7885.5992094003

> <r_psp_Prime_NBShort_Lipo>
-2175.14993719891

> <r_psp_Prime_NBShort_Elec>
-53073.3224445451

> <r_psp_Prime_NBShort_SGB>
18023.4695806321

> <r_psp_Prime_NBLong_LJ>
-414.811202969586

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.10146043394

> <r_psp_Prime_NBLong_SGB>
-1162.30262078103

> <r_psp_Prime_Self_SGB>
-34738.7322959822

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
710

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11bQ0gyXWMxW2NIXW5jKG8xKS1jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
33.145161

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,49263101-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
146

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.1188483011199

> <r_i_glide_ligand_efficiency>
-0.324753932044796

> <r_i_glide_ligand_efficiency_sa>
-0.949586256834492

> <r_i_glide_ligand_efficiency_ln>
-1.92441034961571

> <r_i_glide_gscore>
-8.1188483011199

> <r_i_glide_evdw>
-41.6001777648926

> <r_i_glide_ecoul>
-1.40710997581482

> <r_i_glide_energy>
-43.0072877407074

> <r_i_glide_einternal>
1.86719846725464

> <r_i_glide_emodel>
-61.6850732468205

> <i_i_glide_confnum>
31

> <i_i_glide_posenum>
384

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
49263101

> <s_rge_R1_s_m_title>
49263101

> <s_rge_R1_s_m_entry_id>
16078

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.100

> <s_rge_R1_s_m_smiles>
[*]c1ncc(o1)CC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
44

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
100

> <r_rge_R1_r_sd_MW>
97.1152

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.03

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.4945

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CCc1cnco1

> <i_rge_R1_i_sd_canvasUID>
48

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CCc1cnco1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
da7c0a94ca1bc04d7cd12ee57b994148fe0ea9d1443a71274a614357

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-39.0581903140337

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.6513537473038

> <r_psp_MMGBSA_dG_Bind_Covalent>
8.83300575129397

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.000480042685921944

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.8567254391219

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
29.3684534726917

> <r_psp_MMGBSA_dG_Bind_vdW>
-49.7510903088169

> <r_psp_Lig_Strain_Energy>
10.6741625744821

> <r_psp_Lig_Strain_Coulomb>
1.44898159495128

> <r_psp_Lig_Strain_Covalent>
8.83320661940756

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.341245338733174

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.870486519437918

> <r_psp_Lig_Strain_vdW>
0.921215540827998

> <r_psp_Ligand_Energy>
11.9435571373741

> <r_psp_Ligand_Coulomb>
-11.2309417912762

> <r_psp_Ligand_Covalent>
24.5021240918349

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.76857942231052

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.2564179760564

> <r_psp_Ligand_vdW>
10.6973722351823

> <r_psp_Complex_Energy>
-34122.3656739105

> <r_psp_Complex_Coulomb>
-26474.7981094816

> <r_psp_Complex_Covalent>
4423.74165566454

> <r_psp_Complex_Hbond>
-550.098085125867

> <r_psp_Complex_Lipo>
-2175.14993719891

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.43974486595

> <r_psp_Complex_vdW>
-4062.36891891512

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.7323528884663

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.1003353422966

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.000480042685694571

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.1979707778501

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
30.2389399921312

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.6723058496495

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.56232761256135

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.34349141884202

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.2579615839378

> <r_i_glide_lipo>
-4.37393313125253

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.11783787909573

> <r_i_glide_erotb>
0.663998093845211

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1711

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   337.421

> <r_qp_dipole>
     5.785

> <r_qp_SASA>
   664.953

> <r_qp_FOSA>
   374.485

> <r_qp_FISA>
    64.507

> <r_qp_PISA>
   225.961

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1150.405

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0290954

> <r_qp_ACxDN^.5/SA>
   0.0095705

> <r_qp_glob>
   0.7984992

> <r_qp_QPpolrz>
    40.117

> <r_qp_QPlogPC16>
    11.411

> <r_qp_QPlogPoct>
    18.537

> <r_qp_QPlogPw>
     9.995

> <r_qp_QPlogPo/w>
     4.252

> <r_qp_QPlogS>
    -6.127

> <r_qp_CIQPlogS>
    -5.012

> <r_qp_QPlogHERG>
    -5.870

> <r_qp_QPPCaco>
  2422.023

> <r_qp_QPlogBB>
    -0.292

> <r_qp_QPPMDCK>
  1287.067

> <r_qp_QPlogKp>
    -1.624

> <r_qp_IP(eV)>
     8.292

> <r_qp_EA(eV)>
     0.637

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.672

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    66.665

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00598262442425298

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,49269177
                    3D
 Structure written by MMmdl.
 46 48  0  0  1  0            999 V2000
   -3.2756    1.6900   -0.7389 C   0  0  0  0  0  0
   -2.2668    0.7395   -0.5466 C   0  0  0  0  0  0
   -0.9340    1.0950   -0.1971 C   0  0  0  0  0  0
   -0.6266    2.4579   -0.0396 C   0  0  0  0  0  0
   -1.6282    3.4084   -0.2290 C   0  0  0  0  0  0
   -2.9232    3.0290   -0.5708 C   0  0  0  0  0  0
   -0.1674   -0.1206   -0.0857 C   0  0  0  0  0  0
   -1.0523   -1.1749   -0.3501 C   0  0  0  0  0  0
   -2.2874   -0.6309   -0.6385 N   0  0  0  0  0  0
   -0.7791   -2.5968   -0.4252 C   0  0  0  0  0  0
   -1.8677   -3.3911   -0.3620 N   0  0  0  0  0  0
    0.3679   -3.0270   -0.5509 O   0  0  0  0  0  0
   -1.8625   -4.8550   -0.4058 C   0  0  0  0  0  0
   -1.2534   -5.5445    0.8448 C   0  0  0  0  0  0
   -1.3110   -7.0840    0.7925 C   0  0  0  0  0  0
   -2.7207   -7.6053    0.4704 C   0  0  0  0  0  0
   -3.2570   -6.9919   -0.8329 C   0  0  0  0  0  0
   -3.2346   -5.4507   -0.8047 C   0  0  0  0  0  0
   -4.2840    1.4094   -1.0054 H   0  0  0  0  0  0
    0.3729    2.7712    0.2241 H   0  0  0  0  0  0
   -1.3963    4.4566   -0.1093 H   0  0  0  0  0  0
   -3.6744    3.7927   -0.7103 H   0  0  0  0  0  0
   -3.0789   -1.2072   -0.8847 H   0  0  0  0  0  0
   -2.7571   -2.9628   -0.1532 H   0  0  0  0  0  0
   -1.2043   -5.1308   -1.2339 H   0  0  0  0  0  0
   -0.2173   -5.2338    0.9868 H   0  0  0  0  0  0
   -1.8033   -5.2179    1.7289 H   0  0  0  0  0  0
   -0.6117   -7.4447    0.0364 H   0  0  0  0  0  0
   -0.9699   -7.4994    1.7417 H   0  0  0  0  0  0
   -2.7058   -8.6931    0.3909 H   0  0  0  0  0  0
   -3.3974   -7.3681    1.2930 H   0  0  0  0  0  0
   -2.6573   -7.3465   -1.6726 H   0  0  0  0  0  0
   -4.2726   -7.3442   -1.0169 H   0  0  0  0  0  0
   -3.9850   -5.1203   -0.0845 H   0  0  0  0  0  0
   -3.5424   -5.0688   -1.7792 H   0  0  0  0  0  0
    1.3153   -0.1693    0.2643 C   0  0  0  0  0  0
    2.2358    0.2337   -0.9115 C   0  0  1  0  0  0
    3.7278    0.2790   -0.5225 C   0  0  0  0  0  0
    4.5174    0.6522   -1.5308 F   0  0  0  0  0  0
    3.9704    1.0835    0.5130 F   0  0  0  0  0  0
    2.0638   -0.6700   -1.9890 O   0  0  0  0  0  0
    1.5012    0.4986    1.1064 H   0  0  0  0  0  0
    1.6108   -1.1507    0.6356 H   0  0  0  0  0  0
    1.9440    1.2226   -1.2684 H   0  0  0  0  0  0
    4.0746   -0.7110   -0.2223 H   0  0  0  0  0  0
    1.1251   -0.7436   -2.1765 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 41  1  0  0  0
 37 44  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 45  1  0  0  0
 41 46  1  0  0  0
M  END
> <s_m_entry_id>
7636

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34098.8299243131

> <r_psp_Prime_Solv_GB>
-5191.74351954486

> <r_psp_Prime_Coulomb>
-26445.0040792298

> <r_psp_Prime_vdW>
-4060.5639888357

> <r_psp_Prime_Covalent>
4415.53397132323

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2170.22584878623

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.57392525214

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.546498080752

> <r_psp_Prime_Bond_SGB>
49971.6998914005

> <r_psp_Prime_Angle_Covalent>
2225.40944640849

> <r_psp_Prime_Angle_SGB>
-21645.5408827653

> <r_psp_Prime_Torsion_Covalent>
1721.57802683399

> <r_psp_Prime_NB14_LJ>
4237.00019755199

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25626.3699814262

> <r_psp_Prime_NB14_SGB>
-15632.4652886106

> <r_psp_Prime_NBShort_LJ>
-7882.68845914154

> <r_psp_Prime_NBShort_Lipo>
-2170.22584878623

> <r_psp_Prime_NBShort_Elec>
-53090.1739186555

> <r_psp_Prime_NBShort_SGB>
18023.4585218657

> <r_psp_Prime_NBLong_LJ>
-414.875727246154

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.79985799941

> <r_psp_Prime_NBLong_SGB>
-1166.563239862

> <r_psp_Prime_Self_SGB>
-34742.3325215731

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
560

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NAQEhdKFtDSF0oRilGKVtPSF0pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
31.032694

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,49269177-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2186

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-8.37174628299403

> <r_i_glide_ligand_efficiency>
-0.348822761791418

> <r_i_glide_ligand_efficiency_sa>
-1.00617895554833

> <r_i_glide_ligand_efficiency_ln>
-2.00374303992556

> <r_i_glide_gscore>
-8.37174628299403

> <r_i_glide_evdw>
-39.2816772460938

> <r_i_glide_ecoul>
-1.12736177444458

> <r_i_glide_energy>
-40.4090390205383

> <r_i_glide_einternal>
11.591365814209

> <r_i_glide_emodel>
-53.8645869261274

> <i_i_glide_confnum>
217

> <i_i_glide_posenum>
318

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
49269177

> <s_rge_R1_s_m_title>
49269177

> <s_rge_R1_s_m_entry_id>
17794

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.914

> <s_rge_R1_s_m_smiles>
[*]C[C@H](C(F)F)O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
753

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
914

> <r_rge_R1_r_sd_MW>
96.0759

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.5326

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
C[C@H](C(F)F)O

> <i_rge_R1_i_sd_canvasUID>
855

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
C[C@H](C(F)F)O

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
e1e3124ad783206193828a41124c897ac729ce08f69f76115810b72a

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-41.1710173172469

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.37210319238875

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.83185003615927

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.476320168958864

> <r_psp_MMGBSA_dG_Bind_Lipo>
-18.7012197757208

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
24.6705616892077

> <r_psp_MMGBSA_dG_Bind_vdW>
-50.1237859054613

> <r_psp_Lig_Strain_Energy>
11.3016265714215

> <r_psp_Lig_Strain_Coulomb>
3.74809878650362

> <r_psp_Lig_Strain_Covalent>
6.83205090427229

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.00803989093768687

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.465809878336728

> <r_psp_Lig_Strain_vdW>
0.24762711137115

> <r_psp_Ligand_Energy>
37.5921337379769

> <r_psp_Ligand_Coulomb>
17.2838379055752

> <r_psp_Ligand_Covalent>
18.2955954656656

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-0.999996673032415

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.86230087148098

> <r_psp_Ligand_vdW>
12.8749979112495

> <r_psp_Complex_Energy>
-34098.8299243131

> <r_psp_Complex_Coulomb>
-26445.0040792298

> <r_psp_Complex_Covalent>
4415.53397132323

> <r_psp_Complex_Hbond>
-550.57392525214

> <r_psp_Complex_Lipo>
-2170.22584878623

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5191.74351954486

> <r_psp_Complex_vdW>
-4060.5639888357

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-52.472643888621

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-7.12020197893071

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.476320168958637

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-18.7092596666535

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
24.2047518108729

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.3714130168369

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.71545905488529

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.57318858232793

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.85411365889898

> <r_i_glide_lipo>
-4.45325101796832

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.61985178372051

> <r_i_glide_erotb>
0.834544647166179

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1280

> <s_rge_R1_s_st_Chirality_1>
2_R_6_3_1_10

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   336.381

> <r_qp_dipole>
    10.092

> <r_qp_SASA>
   622.753

> <r_qp_FOSA>
   294.574

> <r_qp_FISA>
    76.835

> <r_qp_PISA>
   170.140

> <r_qp_WPSA>
    81.203

> <r_qp_volume>
  1076.040

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0946560

> <r_qp_ACxDN^.5/SA>
   0.0116814

> <r_qp_glob>
   0.8154584

> <r_qp_QPpolrz>
    35.323

> <r_qp_QPlogPC16>
    10.074

> <r_qp_QPlogPoct>
    19.405

> <r_qp_QPlogPw>
    10.354

> <r_qp_QPlogPo/w>
     3.866

> <r_qp_QPlogS>
    -5.322

> <r_qp_CIQPlogS>
    -4.691

> <r_qp_QPlogHERG>
    -5.329

> <r_qp_QPPCaco>
  1850.428

> <r_qp_QPlogBB>
    -0.309

> <r_qp_QPPMDCK>
  2679.596

> <r_qp_QPlogKp>
    -1.856

> <r_qp_IP(eV)>
     8.696

> <r_qp_EA(eV)>
     0.700

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.358

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
    81.203

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    69.182

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0223144366796278

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,49269177
                    3D
 Structure written by MMmdl.
 46 48  0  0  1  0            999 V2000
   -3.2746    1.6898    0.7460 C   0  0  0  0  0  0
   -2.2664    0.7391    0.5517 C   0  0  0  0  0  0
   -0.9345    1.0942    0.1988 C   0  0  0  0  0  0
   -0.6274    2.4568    0.0390 C   0  0  0  0  0  0
   -1.6285    3.4076    0.2299 C   0  0  0  0  0  0
   -2.9224    3.0286    0.5759 C   0  0  0  0  0  0
   -0.1681   -0.1214    0.0865 C   0  0  0  0  0  0
   -1.0526   -1.1756    0.3533 C   0  0  0  0  0  0
   -2.2870   -0.6313    0.6447 N   0  0  0  0  0  0
   -0.7796   -2.5975    0.4282 C   0  0  0  0  0  0
   -1.8683   -3.3916    0.3648 N   0  0  0  0  0  0
    0.3673   -3.0278    0.5532 O   0  0  0  0  0  0
   -1.8638   -4.8556    0.4073 C   0  0  0  0  0  0
   -3.2371   -5.4511    0.8023 C   0  0  0  0  0  0
   -3.2605   -6.9923    0.8289 C   0  0  0  0  0  0
   -2.7203   -7.6050   -0.4730 C   0  0  0  0  0  0
   -1.3090   -7.0844   -0.7897 C   0  0  0  0  0  0
   -1.2502   -5.5449   -0.8411 C   0  0  0  0  0  0
   -4.2824    1.4099    1.0155 H   0  0  0  0  0  0
    0.3712    2.7697   -0.2282 H   0  0  0  0  0  0
   -1.3970    4.4557    0.1081 H   0  0  0  0  0  0
   -3.6733    3.7924    0.7167 H   0  0  0  0  0  0
   -3.0779   -1.2073    0.8937 H   0  0  0  0  0  0
   -2.7586   -2.9626    0.1602 H   0  0  0  0  0  0
   -1.2078   -5.1319    1.2370 H   0  0  0  0  0  0
   -3.5471   -5.0701    1.7765 H   0  0  0  0  0  0
   -3.9854   -5.1197    0.0804 H   0  0  0  0  0  0
   -2.6635   -7.3477    1.6702 H   0  0  0  0  0  0
   -4.2769   -7.3442    1.0097 H   0  0  0  0  0  0
   -2.7065   -8.6927   -0.3941 H   0  0  0  0  0  0
   -3.3936   -7.3667   -1.2980 H   0  0  0  0  0  0
   -0.6122   -7.4460   -0.0317 H   0  0  0  0  0  0
   -0.9647   -7.4992   -1.7379 H   0  0  0  0  0  0
   -1.7965   -5.2175   -1.7272 H   0  0  0  0  0  0
   -0.2133   -5.2353   -0.9786 H   0  0  0  0  0  0
    1.3139   -0.1703   -0.2667 C   0  0  0  0  0  0
    2.2369    0.2362    0.9060 C   0  0  2  0  0  0
    3.7281    0.2809    0.5139 C   0  0  0  0  0  0
    3.9679    1.0812   -0.5254 F   0  0  0  0  0  0
    4.5195    0.6588    1.5191 F   0  0  0  0  0  0
    2.0675   -0.6650    1.9859 O   0  0  0  0  0  0
    1.6097   -1.1525   -0.6361 H   0  0  0  0  0  0
    1.4974    0.4955   -1.1109 H   0  0  0  0  0  0
    1.9457    1.2259    1.2608 H   0  0  0  0  0  0
    4.0747   -0.7099    0.2172 H   0  0  0  0  0  0
    1.1291   -0.7395    2.1750 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 41  1  0  0  0
 37 44  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 45  1  0  0  0
 41 46  1  0  0  0
M  END
> <s_m_entry_id>
7634

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34103.5619156274

> <r_psp_Prime_Solv_GB>
-5190.45309262956

> <r_psp_Prime_Coulomb>
-26450.995612731

> <r_psp_Prime_vdW>
-4057.47121661622

> <r_psp_Prime_Covalent>
4411.60137250171

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2169.88768856849

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.103143596331

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.062186940894

> <r_psp_Prime_Bond_SGB>
49972.858453598

> <r_psp_Prime_Angle_Covalent>
2222.32409420263

> <r_psp_Prime_Angle_SGB>
-21645.4521713435

> <r_psp_Prime_Torsion_Covalent>
1722.21509135819

> <r_psp_Prime_NB14_LJ>
4237.44712152679

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25616.0634531403

> <r_psp_Prime_NB14_SGB>
-15633.8274211502

> <r_psp_Prime_NBShort_LJ>
-7880.32279774464

> <r_psp_Prime_NBShort_Lipo>
-2169.88768856849

> <r_psp_Prime_NBShort_Elec>
-53086.9013706124

> <r_psp_Prime_NBShort_SGB>
18025.4437060722

> <r_psp_Prime_NBLong_LJ>
-414.595540398369

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.84230474113

> <r_psp_Prime_NBLong_SGB>
-1165.86405687194

> <r_psp_Prime_Self_SGB>
-34743.6116029342

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
558

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NASF0oW0NIXShGKUYpW09IXSljKFtuSF0yKUMoPU8pW05IXVtDSF0zW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTM=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
31.134588

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,49269177-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2187

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.88299825126471

> <r_i_glide_ligand_efficiency>
-0.328458260469363

> <r_i_glide_ligand_efficiency_sa>
-0.947437569048045

> <r_i_glide_ligand_efficiency_ln>
-1.88676320874693

> <r_i_glide_gscore>
-7.88299825126471

> <r_i_glide_evdw>
-37.548168182373

> <r_i_glide_ecoul>
-0.926145076751709

> <r_i_glide_energy>
-38.4743132591248

> <r_i_glide_einternal>
3.30988240242004

> <r_i_glide_emodel>
-54.9761889492508

> <i_i_glide_confnum>
124

> <i_i_glide_posenum>
377

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
49269177

> <s_rge_R1_s_m_title>
49269177

> <s_rge_R1_s_m_entry_id>
17794

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.914

> <s_rge_R1_s_m_smiles>
[*]C[C@H](C(F)F)O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
753

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
914

> <r_rge_R1_r_sd_MW>
96.0759

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.5326

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
C[C@H](C(F)F)O

> <i_rge_R1_i_sd_canvasUID>
855

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
C[C@H](C(F)F)O

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
1e602fc34dadf768ebcce4b24628d06b63d49f9892fedd77b587f062

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-41.6056033243367

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.14913699203316

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.73985992869075

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0055385131499861

> <r_psp_MMGBSA_dG_Bind_Lipo>
-18.4335013515938

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
24.7152817656079

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.4725681617779

> <r_psp_Lig_Strain_Energy>
2.79729092466798

> <r_psp_Lig_Strain_Coulomb>
0.56414143773975

> <r_psp_Lig_Strain_Covalent>
1.74006079680405

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.00161914053565493

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.232745333723244

> <r_psp_Lig_Strain_vdW>
0.258724215865268

> <r_psp_Ligand_Energy>
33.2947284307104

> <r_psp_Ligand_Coulomb>
11.0693382040441

> <r_psp_Ligand_Covalent>
19.4549867516098

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-0.929554879412959

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-8.61659403258048

> <r_psp_Ligand_vdW>
12.31655238705

> <r_psp_Complex_Energy>
-34103.5619156274

> <r_psp_Complex_Coulomb>
-26450.995612731

> <r_psp_Complex_Covalent>
4411.60137250171

> <r_psp_Complex_Hbond>
-550.103143596331

> <r_psp_Complex_Lipo>
-2169.88768856849

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.45309262956

> <r_psp_Complex_vdW>
-4057.47121661622

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-44.4028942489531

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.71327842981191

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00553851314975873

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-18.4351204921245

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
24.4825364318858

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.7312923776481

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.7335668051807

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.60035020777104

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.95813003224801

> <r_i_glide_lipo>
-4.34953497367524

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.35167775412424

> <r_i_glide_erotb>
0.834544647166179

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1969

> <s_rge_R1_s_st_Chirality_1>
2_R_6_3_1_10

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   336.381

> <r_qp_dipole>
    10.094

> <r_qp_SASA>
   622.661

> <r_qp_FOSA>
   294.439

> <r_qp_FISA>
    76.895

> <r_qp_PISA>
   170.118

> <r_qp_WPSA>
    81.209

> <r_qp_volume>
  1075.861

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0947037

> <r_qp_ACxDN^.5/SA>
   0.0116831

> <r_qp_glob>
   0.8154877

> <r_qp_QPpolrz>
    35.316

> <r_qp_QPlogPC16>
    10.072

> <r_qp_QPlogPoct>
    19.404

> <r_qp_QPlogPw>
    10.354

> <r_qp_QPlogPo/w>
     3.864

> <r_qp_QPlogS>
    -5.321

> <r_qp_CIQPlogS>
    -4.691

> <r_qp_QPlogHERG>
    -5.329

> <r_qp_QPPCaco>
  1848.031

> <r_qp_QPlogBB>
    -0.309

> <r_qp_QPPMDCK>
  2676.065

> <r_qp_QPlogKp>
    -1.857

> <r_qp_IP(eV)>
     8.696

> <r_qp_EA(eV)>
     0.700

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.358

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
    81.209

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    69.222

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0223330013376786

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,49269177
                    3D
 Structure written by MMmdl.
 46 48  0  0  1  0            999 V2000
   -3.4066   -1.4013   -0.1334 C   0  0  0  0  0  0
   -2.2520   -0.6107   -0.1265 C   0  0  0  0  0  0
   -0.9484   -1.1665    0.0163 C   0  0  0  0  0  0
   -0.8204   -2.5576    0.1633 C   0  0  0  0  0  0
   -1.9696   -3.3465    0.1617 C   0  0  0  0  0  0
   -3.2322   -2.7777    0.0150 C   0  0  0  0  0  0
   -0.0195   -0.0733   -0.0502 C   0  0  0  0  0  0
   -0.7593    1.1086   -0.1398 C   0  0  0  0  0  0
   -2.0859    0.7522   -0.2457 N   0  0  0  0  0  0
   -0.3211    2.4771   -0.2668 C   0  0  0  0  0  0
    0.9056    2.7169    0.2333 N   0  0  0  0  0  0
   -1.0411    3.3407   -0.7722 O   0  0  0  0  0  0
    1.6043    4.0025    0.2055 C   0  0  0  0  0  0
    2.6916    4.1248    1.3007 C   0  0  0  0  0  0
    3.4642    5.4577    1.2601 C   0  0  0  0  0  0
    4.0209    5.7635   -0.1397 C   0  0  0  0  0  0
    2.9057    5.7488   -1.1973 C   0  0  0  0  0  0
    2.1156    4.4253   -1.1973 C   0  0  0  0  0  0
   -4.3922   -0.9741   -0.2456 H   0  0  0  0  0  0
    0.1526   -3.0137    0.2713 H   0  0  0  0  0  0
   -1.8792   -4.4172    0.2728 H   0  0  0  0  0  0
   -4.1004   -3.4206    0.0157 H   0  0  0  0  0  0
   -2.8121    1.4431   -0.3696 H   0  0  0  0  0  0
    1.4413    1.9293    0.5698 H   0  0  0  0  0  0
    0.8677    4.7612    0.4823 H   0  0  0  0  0  0
    2.2475    3.9954    2.2888 H   0  0  0  0  0  0
    3.4159    3.3193    1.1733 H   0  0  0  0  0  0
    2.8033    6.2681    1.5714 H   0  0  0  0  0  0
    4.2781    5.4358    1.9860 H   0  0  0  0  0  0
    4.5188    6.7338   -0.1380 H   0  0  0  0  0  0
    4.7839    5.0282   -0.4000 H   0  0  0  0  0  0
    2.2208    6.5774   -1.0106 H   0  0  0  0  0  0
    3.3306    5.9251   -2.1862 H   0  0  0  0  0  0
    2.7720    3.6430   -1.5820 H   0  0  0  0  0  0
    1.2824    4.5091   -1.8963 H   0  0  0  0  0  0
    1.7439   -1.4375   -2.0689 C   0  0  0  0  0  0
    2.0091   -0.1571   -1.2486 C   0  0  2  0  0  0
    3.5116    0.0609   -0.9890 C   0  0  0  0  0  0
    3.7684    1.1947   -0.3376 F   0  0  0  0  0  0
    4.0895   -0.9482   -0.3361 F   0  0  0  0  0  0
    1.3454   -0.1891    0.0196 O   0  0  0  0  0  0
    2.3164   -1.4357   -2.9969 H   0  0  0  0  0  0
    0.6927   -1.5264   -2.3432 H   0  0  0  0  0  0
    2.0189   -2.3321   -1.5094 H   0  0  0  0  0  0
    1.6551    0.7015   -1.8241 H   0  0  0  0  0  0
    4.0436    0.1436   -1.9372 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 41  1  0  0  0
 37 45  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 46  1  0  0  0
M  END
> <s_m_entry_id>
7759

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34103.7849162755

> <r_psp_Prime_Solv_GB>
-5193.67517896375

> <r_psp_Prime_Coulomb>
-26447.8039318008

> <r_psp_Prime_vdW>
-4058.56449718493

> <r_psp_Prime_Covalent>
4415.24953259463

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2172.55400644551

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.184300487586

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.105286723479

> <r_psp_Prime_Bond_SGB>
49972.0434178112

> <r_psp_Prime_Angle_Covalent>
2227.37018342041

> <r_psp_Prime_Angle_SGB>
-21648.7657192755

> <r_psp_Prime_Torsion_Covalent>
1719.77406245074

> <r_psp_Prime_NB14_LJ>
4237.18770485338

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25576.7704782312

> <r_psp_Prime_NB14_SGB>
-15626.7828294158

> <r_psp_Prime_NBShort_LJ>
-7880.88062743856

> <r_psp_Prime_NBShort_Lipo>
-2172.55400644551

> <r_psp_Prime_NBShort_Elec>
-53041.2027043301

> <r_psp_Prime_NBShort_SGB>
18020.724996618

> <r_psp_Prime_NBLong_LJ>
-414.871574599745

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.62829429813

> <r_psp_Prime_NBLong_SGB>
-1168.4078092704

> <r_psp_Prime_Self_SGB>
-34742.4872354314

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
683

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE9bQ0BIXShbQ0gzXSlbQ0hdKEYpRiljKFtuSF0yKUMoPU8pW05IXVtDSF0zW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTM=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
30.32829

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,49269177-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2188

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.66879203864366

> <r_i_glide_ligand_efficiency>
-0.361199668276819

> <r_i_glide_ligand_efficiency_sa>
-1.04188013163113

> <r_i_glide_ligand_efficiency_ln>
-2.07483971979407

> <r_i_glide_gscore>
-8.66879203864366

> <r_i_glide_evdw>
-44.2471084594727

> <r_i_glide_ecoul>
-0.924511969089508

> <r_i_glide_energy>
-45.1716204285622

> <r_i_glide_einternal>
7.68803024291992

> <r_i_glide_emodel>
-64.6465249244825

> <i_i_glide_confnum>
233

> <i_i_glide_posenum>
270

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
49269177

> <s_rge_R1_s_m_title>
49269177

> <s_rge_R1_s_m_entry_id>
17795

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.914

> <s_rge_R1_s_m_smiles>
[*]O[C@@H](C(F)F)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
753

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
914

> <r_rge_R1_r_sd_MW>
96.0759

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.5326

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
C[C@H](C(F)F)O

> <i_rge_R1_i_sd_canvasUID>
855

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
C[C@H](C(F)F)O

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
84d14008448ffec727f5e9b4fc87b6d131c058afc6b69c87be8dfc99

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-44.1015040750644

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.27006589312077

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.88182385261371

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0866954044050772

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.8179870848639

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
23.6101585962106

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.4187381414131

> <r_psp_Lig_Strain_Energy>
5.91874032685365

> <r_psp_Lig_Strain_Coulomb>
1.85179748492641

> <r_psp_Lig_Strain_Covalent>
3.88202472072624

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0135407355930728

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-2.15107722381116

> <r_psp_Lig_Strain_vdW>
2.32245460941916

> <r_psp_Ligand_Energy>
35.5676285333503

> <r_psp_Ligand_Coulomb>
15.3819480353073

> <r_psp_Ligand_Covalent>
20.9611829206064

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.21138702316565

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.7335571973738

> <r_psp_Ligand_vdW>
11.169441797976

> <r_psp_Complex_Energy>
-34103.7849162755

> <r_psp_Complex_Coulomb>
-26447.8039318008

> <r_psp_Complex_Covalent>
4415.24953259463

> <r_psp_Complex_Hbond>
-550.184300487586

> <r_psp_Complex_Lipo>
-2172.55400644551

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5193.67517896375

> <r_psp_Complex_vdW>
-4058.56449718493

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.0202444018651

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.12186337808453

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0866954044048498

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.8315278204518

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
25.761235820024

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.7411927508365

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.83756266979435

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.75634400469153

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.5555136113198

> <r_i_glide_lipo>
-4.50103032801338

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.6512741394594

> <r_i_glide_erotb>
0.834544647166179

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
764

> <s_rge_R1_s_st_Chirality_1>
2_R_6_3_1_10

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   336.381

> <r_qp_dipole>
     2.370

> <r_qp_SASA>
   572.529

> <r_qp_FOSA>
   292.806

> <r_qp_FISA>
    60.205

> <r_qp_PISA>
   168.794

> <r_qp_WPSA>
    50.724

> <r_qp_volume>
  1034.435

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0054286

> <r_qp_ACxDN^.5/SA>
   0.0080279

> <r_qp_glob>
   0.8639782

> <r_qp_QPpolrz>
    34.288

> <r_qp_QPlogPC16>
     9.616

> <r_qp_QPlogPoct>
    15.810

> <r_qp_QPlogPw>
     7.921

> <r_qp_QPlogPo/w>
     4.192

> <r_qp_QPlogS>
    -4.934

> <r_qp_CIQPlogS>
    -5.142

> <r_qp_QPlogHERG>
    -4.538

> <r_qp_QPPCaco>
  2660.592

> <r_qp_QPlogBB>
    -0.091

> <r_qp_QPPMDCK>
  2701.262

> <r_qp_QPlogKp>
    -1.650

> <r_qp_IP(eV)>
     8.544

> <r_qp_EA(eV)>
     0.639

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.560

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
    50.724

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    56.623

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0875604594895274

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,49269177
                    3D
 Structure written by MMmdl.
 46 48  0  0  1  0            999 V2000
   -3.4049   -1.4051    0.1199 C   0  0  0  0  0  0
   -2.2505   -0.6142    0.1194 C   0  0  0  0  0  0
   -0.9460   -1.1699   -0.0132 C   0  0  0  0  0  0
   -0.8164   -2.5613   -0.1559 C   0  0  0  0  0  0
   -1.9653   -3.3505   -0.1611 C   0  0  0  0  0  0
   -3.2291   -2.7819   -0.0245 C   0  0  0  0  0  0
   -0.0175   -0.0764    0.0564 C   0  0  0  0  0  0
   -0.7583    1.1055    0.1381 C   0  0  0  0  0  0
   -2.0855    0.7490    0.2369 N   0  0  0  0  0  0
   -0.3216    2.4745    0.2642 C   0  0  0  0  0  0
    0.9060    2.7144   -0.2333 N   0  0  0  0  0  0
   -1.0436    3.3380    0.7669 O   0  0  0  0  0  0
    1.6043    4.0002   -0.2039 C   0  0  0  0  0  0
    2.1165    4.4203    1.1994 C   0  0  0  0  0  0
    2.9072    5.7434    1.2016 C   0  0  0  0  0  0
    4.0221    5.7597    0.1440 C   0  0  0  0  0  0
    3.4644    5.4579   -1.2561 C   0  0  0  0  0  0
    2.6902    4.1260   -1.3002 C   0  0  0  0  0  0
   -4.3916   -0.9781    0.2243 H   0  0  0  0  0  0
    0.1574   -3.0173   -0.2565 H   0  0  0  0  0  0
   -1.8743   -4.4215   -0.2702 H   0  0  0  0  0  0
   -4.0970   -3.4250   -0.0310 H   0  0  0  0  0  0
   -2.8126    1.4402    0.3544 H   0  0  0  0  0  0
    1.4436    1.9267   -0.5664 H   0  0  0  0  0  0
    0.8674    4.7594   -0.4783 H   0  0  0  0  0  0
    1.2835    4.5032    1.8987 H   0  0  0  0  0  0
    2.7727    3.6371    1.5827 H   0  0  0  0  0  0
    2.2224    6.5724    1.0165 H   0  0  0  0  0  0
    3.3323    5.9180    2.1907 H   0  0  0  0  0  0
    4.5210    6.7296    0.1448 H   0  0  0  0  0  0
    4.7844    5.0231    0.4027 H   0  0  0  0  0  0
    2.8043    6.2698   -1.5653 H   0  0  0  0  0  0
    4.2780    5.4369   -1.9822 H   0  0  0  0  0  0
    3.4139    3.3192   -1.1775 H   0  0  0  0  0  0
    2.2440    4.0014   -2.2880 H   0  0  0  0  0  0
    1.7432   -1.4140    2.0951 C   0  0  0  0  0  0
    2.0075   -0.1398    1.2640 C   0  0  1  0  0  0
    3.5091    0.0745    0.9944 C   0  0  0  0  0  0
    3.7572    1.1988    0.3236 F   0  0  0  0  0  0
    4.2455    0.0839    2.1061 F   0  0  0  0  0  0
    1.3477   -0.1939   -0.0057 O   0  0  0  0  0  0
    2.2884   -1.3917    3.0391 H   0  0  0  0  0  0
    2.0498   -2.3098    1.5541 H   0  0  0  0  0  0
    0.6870   -1.5195    2.3426 H   0  0  0  0  0  0
    1.6513    0.7237    1.8306 H   0  0  0  0  0  0
    3.9031   -0.7365    0.3807 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 41  1  0  0  0
 37 45  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 46  1  0  0  0
M  END
> <s_m_entry_id>
7755

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34107.025796834

> <r_psp_Prime_Solv_GB>
-5191.19608807875

> <r_psp_Prime_Coulomb>
-26451.9008820994

> <r_psp_Prime_vdW>
-4060.18299606455

> <r_psp_Prime_Covalent>
4414.3733631858

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2171.7171233341

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.149536455447

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.087942562777

> <r_psp_Prime_Bond_SGB>
49967.0711666682

> <r_psp_Prime_Angle_Covalent>
2223.64048092508

> <r_psp_Prime_Angle_SGB>
-21647.4876993903

> <r_psp_Prime_Torsion_Covalent>
1723.64493969794

> <r_psp_Prime_NB14_LJ>
4237.11849732775

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25577.354104207

> <r_psp_Prime_NB14_SGB>
-15623.0708124637

> <r_psp_Prime_NBShort_LJ>
-7882.70817128082

> <r_psp_Prime_NBShort_Lipo>
-2171.7171233341

> <r_psp_Prime_NBShort_Elec>
-53045.4527890304

> <r_psp_Prime_NBShort_SGB>
18016.5737283587

> <r_psp_Prime_NBLong_LJ>
-414.593322111479

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.19780272396

> <r_psp_Prime_NBLong_SGB>
-1165.6954337579

> <r_psp_Prime_Self_SGB>
-34738.5870374938

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
679

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE9bQ0BASF0oW0NIM10pW0NIXShGKUYpYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
31.745438

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,49269177-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2189

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.54622694306783

> <r_i_glide_ligand_efficiency>
-0.356092789294493

> <r_i_glide_ligand_efficiency_sa>
-1.02714934361099

> <r_i_glide_ligand_efficiency_ln>
-2.04550426827701

> <r_i_glide_gscore>
-8.54622694306783

> <r_i_glide_evdw>
-44.2211952209473

> <r_i_glide_ecoul>
-1.37723183631897

> <r_i_glide_energy>
-45.5984270572662

> <r_i_glide_einternal>
9.16082191467285

> <r_i_glide_emodel>
-64.9541664312811

> <i_i_glide_confnum>
54

> <i_i_glide_posenum>
56

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
49269177

> <s_rge_R1_s_m_title>
49269177

> <s_rge_R1_s_m_entry_id>
17795

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.914

> <s_rge_R1_s_m_smiles>
[*]O[C@@H](C(F)F)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
753

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
914

> <r_rge_R1_r_sd_MW>
96.0759

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.5326

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
C[C@H](C(F)F)O

> <i_rge_R1_i_sd_canvasUID>
855

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
C[C@H](C(F)F)O

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
ec46077afd981564b97a45d4a4ecb566af7b90c819dda408d46c550e

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-45.3337156425187

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.56886711587504

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.00215028730054

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0519313722656989

> <r_psp_MMGBSA_dG_Bind_Lipo>
-19.8818536232889

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
26.0318736821728

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.8650875004851

> <r_psp_Lig_Strain_Energy>
4.80481807472593

> <r_psp_Lig_Strain_Coulomb>
2.5323172178342

> <r_psp_Lig_Strain_Covalent>
3.00235115541446

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0504154838315123

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.54946490000613

> <r_psp_Lig_Strain_vdW>
0.769199117651867

> <r_psp_Ligand_Energy>
33.5589595422889

> <r_psp_Ligand_Coulomb>
13.583798959444

> <r_psp_Ligand_Covalent>
20.9646870770857

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.31063737332697

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.676181398335

> <r_psp_Ligand_vdW>
10.9972922774211

> <r_psp_Complex_Energy>
-34107.025796834

> <r_psp_Complex_Coulomb>
-26451.9008820994

> <r_psp_Complex_Covalent>
4414.3733631858

> <r_psp_Complex_Hbond>
-550.149536455447

> <r_psp_Complex_Lipo>
-2171.7171233341

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5191.19608807875

> <r_psp_Complex_vdW>
-4060.18299606455

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.138533717196

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-9.10118433375101

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0519313722654715

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-19.9322691071156

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
27.5813385821812

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.6342866181412

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.88890481843828

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.83335722765742

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.850438381916

> <r_i_glide_lipo>
-4.57424253536918

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.38888451836962

> <r_i_glide_erotb>
0.834544647166179

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
999

> <s_rge_R1_s_st_Chirality_1>
2_R_6_3_1_10

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   336.381

> <r_qp_dipole>
     3.188

> <r_qp_SASA>
   572.696

> <r_qp_FOSA>
   294.086

> <r_qp_FISA>
    60.211

> <r_qp_PISA>
   169.211

> <r_qp_WPSA>
    49.188

> <r_qp_volume>
  1034.563

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0098255

> <r_qp_ACxDN^.5/SA>
   0.0080255

> <r_qp_glob>
   0.8637976

> <r_qp_QPpolrz>
    34.297

> <r_qp_QPlogPC16>
     9.629

> <r_qp_QPlogPoct>
    15.866

> <r_qp_QPlogPw>
     7.923

> <r_qp_QPlogPo/w>
     4.187

> <r_qp_QPlogS>
    -4.930

> <r_qp_CIQPlogS>
    -5.142

> <r_qp_QPlogHERG>
    -4.543

> <r_qp_QPPCaco>
  2660.206

> <r_qp_QPlogBB>
    -0.095

> <r_qp_QPPMDCK>
  2649.035

> <r_qp_QPlogKp>
    -1.649

> <r_qp_IP(eV)>
     8.584

> <r_qp_EA(eV)>
     0.675

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.561

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
    49.188

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    56.441

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0885957576970758

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,49433369
                    3D
 Structure written by MMmdl.
 50 53  0  0  1  0            999 V2000
   -3.5162   -1.3314    0.1954 C   0  0  0  0  0  0
   -2.3428   -0.5743    0.1070 C   0  0  0  0  0  0
   -1.0480   -1.1690    0.1124 C   0  0  0  0  0  0
   -0.9508   -2.5678    0.2058 C   0  0  0  0  0  0
   -2.1184   -3.3238    0.2953 C   0  0  0  0  0  0
   -3.3710   -2.7157    0.2901 C   0  0  0  0  0  0
   -0.0964   -0.0946    0.0013 C   0  0  0  0  0  0
   -0.8106    1.1041   -0.0497 C   0  0  0  0  0  0
   -2.1503    0.7858   -0.0017 N   0  0  0  0  0  0
   -0.3488    2.4689   -0.1721 C   0  0  0  0  0  0
    0.9847    2.6225   -0.0642 N   0  0  0  0  0  0
   -1.1366    3.4039   -0.3314 O   0  0  0  0  0  0
    1.7191    3.8862   -0.1359 C   0  0  0  0  0  0
    3.1389    3.7912    0.4740 C   0  0  0  0  0  0
    3.9401    5.1049    0.3900 C   0  0  0  0  0  0
    3.9617    5.6825   -1.0342 C   0  0  0  0  0  0
    2.5370    5.8744   -1.5785 C   0  0  0  0  0  0
    1.7100    4.5746   -1.5271 C   0  0  0  0  0  0
   -4.4947   -0.8739    0.1894 H   0  0  0  0  0  0
    0.0118   -3.0573    0.2064 H   0  0  0  0  0  0
   -2.0511   -4.3995    0.3680 H   0  0  0  0  0  0
   -4.2546   -3.3334    0.3591 H   0  0  0  0  0  0
   -2.8654    1.4982   -0.0386 H   0  0  0  0  0  0
    1.5501    1.7858   -0.0324 H   0  0  0  0  0  0
    1.1916    4.5770    0.5269 H   0  0  0  0  0  0
    3.0830    3.4701    1.5152 H   0  0  0  0  0  0
    3.7013    3.0259   -0.0629 H   0  0  0  0  0  0
    3.5043    5.8375    1.0711 H   0  0  0  0  0  0
    4.9603    4.9384    0.7378 H   0  0  0  0  0  0
    4.4939    6.6345   -1.0410 H   0  0  0  0  0  0
    4.5197    5.0152   -1.6929 H   0  0  0  0  0  0
    2.0298    6.6465   -0.9978 H   0  0  0  0  0  0
    2.5785    6.2462   -2.6031 H   0  0  0  0  0  0
    2.1238    3.8836   -2.2635 H   0  0  0  0  0  0
    0.6882    4.7933   -1.8394 H   0  0  0  0  0  0
    1.2676   -0.2159   -0.0532 O   0  0  0  0  0  0
    1.8549   -0.8432    1.0829 C   0  0  0  0  0  0
    3.1484   -0.0865    1.4210 C   0  0  2  0  0  0
    4.3026   -0.1466    0.4116 C   0  0  0  0  0  0
    5.2467   -0.1136    1.6265 C   0  0  1  0  0  0
    5.6756    1.0978    1.9899 F   0  0  0  0  0  0
    4.0926   -0.6916    2.4671 C   0  0  0  0  0  0
    1.2018   -0.8453    1.9599 H   0  0  0  0  0  0
    2.0710   -1.8848    0.8415 H   0  0  0  0  0  0
    2.8723    0.9417    1.6687 H   0  0  0  0  0  0
    4.3847   -1.0911   -0.1308 H   0  0  0  0  0  0
    4.3842    0.6940   -0.2779 H   0  0  0  0  0  0
    6.1231   -0.7577    1.5441 H   0  0  0  0  0  0
    4.0033   -0.2984    3.4805 H   0  0  0  0  0  0
    4.1190   -1.7835    2.4814 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 43  1  0  0  0
 37 44  1  0  0  0
 38 42  1  0  0  0
 38 39  1  0  0  0
 38 45  1  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 48  1  0  0  0
 42 49  1  0  0  0
 42 50  1  0  0  0
M  END
> <s_m_entry_id>
7888

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34105.8000492031

> <r_psp_Prime_Solv_GB>
-5187.18761473965

> <r_psp_Prime_Coulomb>
-26462.737583021

> <r_psp_Prime_vdW>
-4057.20447766479

> <r_psp_Prime_Covalent>
4425.01381985956

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.29400030306

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.137659346575

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.020517809726

> <r_psp_Prime_Bond_SGB>
49968.2553424906

> <r_psp_Prime_Angle_Covalent>
2227.01014525526

> <r_psp_Prime_Angle_SGB>
-21650.6432457149

> <r_psp_Prime_Torsion_Covalent>
1730.98315679457

> <r_psp_Prime_NB14_LJ>
4238.8666737362

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25570.2183355932

> <r_psp_Prime_NB14_SGB>
-15623.8767929091

> <r_psp_Prime_NBShort_LJ>
-7881.47593147496

> <r_psp_Prime_NBShort_Lipo>
-2177.29400030306

> <r_psp_Prime_NBShort_Elec>
-53048.4260672505

> <r_psp_Prime_NBShort_SGB>
18021.0517528113

> <r_psp_Prime_NBLong_LJ>
-414.59521992603

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1015.47014863633

> <r_psp_Prime_NBLong_SGB>
-1162.7261752147

> <r_psp_Prime_Self_SGB>
-34739.2484962028

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
812

> <i_lp_mmshare_version>
53156

> <s_epik_input>
RltDQEBIXShbQ0gyXTEpW0NIMl1bQ0BIXTFbQ0gyXU9jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
40.309274

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,49433369-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
156

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.49881667480752

> <r_i_glide_ligand_efficiency>
-0.339952666992301

> <r_i_glide_ligand_efficiency_sa>
-0.994027627371708

> <r_i_glide_ligand_efficiency_ln>
-2.01447424091299

> <r_i_glide_gscore>
-8.49881667480752

> <r_i_glide_evdw>
-40.1485366821289

> <r_i_glide_ecoul>
-0.694845020771027

> <r_i_glide_energy>
-40.8433817028999

> <r_i_glide_einternal>
4.24932813644409

> <r_i_glide_emodel>
-59.0598437000263

> <i_i_glide_confnum>
237

> <i_i_glide_posenum>
222

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
49433369

> <s_rge_R1_s_m_title>
49433369

> <s_rge_R1_s_m_entry_id>
16082

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.103

> <s_rge_R1_s_m_smiles>
[*]OC[C@H]1C[C@H](F)C1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
46

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
103

> <r_rge_R1_r_sd_MW>
104.1228

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.6215

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OC[C@H]1C[C@H](F)C1

> <i_rge_R1_i_sd_canvasUID>
51

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OC[C@H]1C[C@H](F)C1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
65abe2daf8443d031639934c600825d910ade983ee698b23fc0a3110

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-43.5933378860573

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.71703583601266

> <r_psp_MMGBSA_dG_Bind_Covalent>
0.864700372790139

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0400542633936993

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.2088508878837

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
31.1280841608195

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.6201814322822

> <r_psp_Lig_Strain_Energy>
4.0318989266612

> <r_psp_Lig_Strain_Coulomb>
0.231137609968471

> <r_psp_Lig_Strain_Covalent>
0.864901240902526

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0539235349930767

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.364282097887582

> <r_psp_Lig_Strain_vdW>
2.62550151289571

> <r_psp_Ligand_Energy>
33.0443294167557

> <r_psp_Ligand_Coulomb>
0.895266757992964

> <r_psp_Ligand_Covalent>
33.7425936653592

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.56051707769686

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.7639185378839

> <r_psp_Ligand_vdW>
11.7309046089842

> <r_psp_Complex_Energy>
-34105.8000492031

> <r_psp_Complex_Coulomb>
-26462.737583021

> <r_psp_Complex_Covalent>
4425.01381985956

> <r_psp_Complex_Hbond>
-550.137659346575

> <r_psp_Complex_Lipo>
-2177.29400030306

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.18761473965

> <r_psp_Complex_vdW>
-4057.20447766479

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-47.6252368126661

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.94817344602052

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.040054263393472

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.1549273528854

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
30.7638020629338

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.2456829451826

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.74373351544229

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.61560027316344

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.3329274659131

> <r_i_glide_lipo>
-5.11852191285714

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.22898872376843

> <r_i_glide_erotb>
0.960347549040145

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1073

> <s_rge_R1_s_st_AtomNumChirality_1>
3_ANR_2_4_7_11

> <s_rge_R1_s_st_AtomNumChirality_2>
5_ANS_4_6_7_14

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   344.428

> <r_qp_dipole>
     4.558

> <r_qp_SASA>
   610.863

> <r_qp_FOSA>
   345.094

> <r_qp_FISA>
    63.340

> <r_qp_PISA>
   173.573

> <r_qp_WPSA>
    28.856

> <r_qp_volume>
  1106.677

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0187748

> <r_qp_ACxDN^.5/SA>
   0.0075241

> <r_qp_glob>
   0.8470360

> <r_qp_QPpolrz>
    36.582

> <r_qp_QPlogPC16>
    10.447

> <r_qp_QPlogPoct>
    16.643

> <r_qp_QPlogPw>
     7.838

> <r_qp_QPlogPo/w>
     4.541

> <r_qp_QPlogS>
    -5.352

> <r_qp_CIQPlogS>
    -5.046

> <r_qp_QPlogHERG>
    -4.835

> <r_qp_QPPCaco>
  2484.536

> <r_qp_QPlogBB>
    -0.256

> <r_qp_QPPMDCK>
  1903.865

> <r_qp_QPlogKp>
    -1.595

> <r_qp_IP(eV)>
     8.422

> <r_qp_EA(eV)>
     0.553

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.706

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
    28.856

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    56.623

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0388768194861146

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,49638575
                    3D
 Structure written by MMmdl.
 56 58  0  0  1  0            999 V2000
    6.9215   -0.1469   -2.5935 C   0  0  0  0  0  0
    5.8140    0.2947   -1.8612 C   0  0  0  0  0  0
    4.4750    0.0031   -2.2445 C   0  0  0  0  0  0
    4.2646   -0.7612   -3.4057 C   0  0  0  0  0  0
    5.3646   -1.2046   -4.1377 C   0  0  0  0  0  0
    6.6630   -0.9018   -3.7375 C   0  0  0  0  0  0
    3.5985    0.6104   -1.2760 C   0  0  0  0  0  0
    4.4196    1.2360   -0.3277 C   0  0  0  0  0  0
    5.7315    1.0419   -0.7111 N   0  0  0  0  0  0
    4.0315    1.9956    0.8478 C   0  0  0  0  0  0
    5.0454    2.3592    1.6604 N   0  0  0  0  0  0
    2.8512    2.2579    1.0846 O   0  0  0  0  0  0
    4.9152    3.1203    2.9053 C   0  0  0  0  0  0
    6.1455    2.9745    3.8333 C   0  0  0  0  0  0
    6.0325    3.7797    5.1429 C   0  0  0  0  0  0
    5.6728    5.2527    4.8909 C   0  0  0  0  0  0
    4.3861    5.3773    4.0590 C   0  0  0  0  0  0
    4.4674    4.5967    2.7321 C   0  0  0  0  0  0
    7.9343    0.0806   -2.2945 H   0  0  0  0  0  0
    3.2648   -1.0058   -3.7332 H   0  0  0  0  0  0
    5.2075   -1.7920   -5.0305 H   0  0  0  0  0  0
    7.4920   -1.2613   -4.3297 H   0  0  0  0  0  0
    6.5039    1.4179   -0.1809 H   0  0  0  0  0  0
    5.9903    2.1814    1.3542 H   0  0  0  0  0  0
    4.1057    2.6430    3.4638 H   0  0  0  0  0  0
    6.3162    1.9235    4.0714 H   0  0  0  0  0  0
    7.0315    3.3259    3.3019 H   0  0  0  0  0  0
    5.2724    3.3262    5.7810 H   0  0  0  0  0  0
    6.9693    3.7167    5.6981 H   0  0  0  0  0  0
    5.5528    5.7737    5.8417 H   0  0  0  0  0  0
    6.4950    5.7482    4.3723 H   0  0  0  0  0  0
    3.5420    5.0068    4.6431 H   0  0  0  0  0  0
    4.1753    6.4284    3.8577 H   0  0  0  0  0  0
    5.1818    5.1075    2.0847 H   0  0  0  0  0  0
    3.4989    4.6476    2.2331 H   0  0  0  0  0  0
    0.7758   -0.0182    2.6449 N   0  3  0  0  0  0
   -0.2073   -0.4732    1.5546 C   0  0  0  0  0  0
    0.1817    0.0873    0.1598 C   0  0  2  0  0  0
   -0.9002   -0.2354   -0.8965 C   0  0  0  0  0  0
    1.5417   -0.3102   -0.2636 N   0  0  0  0  0  0
    2.0804    0.5448   -1.3276 C   0  0  0  0  0  0
    1.6943   -1.7304   -0.5935 C   0  0  0  0  0  0
    0.1868    1.1747    0.2631 H   0  0  0  0  0  0
    0.4998   -0.3824    3.5454 H   0  0  0  0  0  0
   -0.2080   -1.5617    1.6098 H   0  0  0  0  0  0
   -1.1710   -0.0959    1.8982 H   0  0  0  0  0  0
   -1.8543    0.2156   -0.6221 H   0  0  0  0  0  0
   -1.0679   -1.3087   -0.9918 H   0  0  0  0  0  0
   -0.6375    0.1493   -1.8823 H   0  0  0  0  0  0
    1.6913    1.5587   -1.2241 H   0  0  0  0  0  0
    1.7256    0.2028   -2.3012 H   0  0  0  0  0  0
    2.7439   -1.9753   -0.7609 H   0  0  0  0  0  0
    1.1439   -1.9969   -1.4968 H   0  0  0  0  0  0
    1.3468   -2.3685    0.2181 H   0  0  0  0  0  0
    0.7987    0.9907    2.6890 H   0  0  0  0  0  0
    1.7044   -0.3496    2.4245 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 55  1  0  0  0
 36 56  1  0  0  0
 37 38  1  0  0  0
 37 45  1  0  0  0
 37 46  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 43  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 39 49  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
 42 54  1  0  0  0
M  CHG  1  36   1
M  END
> <s_m_entry_id>
7135

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34121.7699299816

> <r_psp_Prime_Solv_GB>
-5243.77485448852

> <r_psp_Prime_Coulomb>
-26439.033048621

> <r_psp_Prime_vdW>
-4042.80128763651

> <r_psp_Prime_Covalent>
4427.59506500534

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.98441478927

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.518855464028

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.538655897814

> <r_psp_Prime_Bond_SGB>
49970.0731587564

> <r_psp_Prime_Angle_Covalent>
2228.99301972699

> <r_psp_Prime_Angle_SGB>
-21653.7115960115

> <r_psp_Prime_Torsion_Covalent>
1730.06338938053

> <r_psp_Prime_NB14_LJ>
4245.4227113363

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25558.3653689967

> <r_psp_Prime_NB14_SGB>
-15618.4627112807

> <r_psp_Prime_NBShort_LJ>
-7873.20403715741

> <r_psp_Prime_NBShort_Lipo>
-2176.98441478927

> <r_psp_Prime_NBShort_Elec>
-53047.7063933148

> <r_psp_Prime_NBShort_SGB>
17996.1463165833

> <r_psp_Prime_NBLong_LJ>
-415.019961815398

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1050.307975697

> <r_psp_Prime_NBLong_SGB>
-1196.1220211246

> <r_psp_Prime_Self_SGB>
-34741.6980014114

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
59

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdTihbQ0gzXSlbQ0BASF0oW0NIM10pW0NIMl1bTkgyXSljKFtuSF0yKUMoPU8pW05IXVtDSF0zW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTM=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0064

> <r_epik_Ionization_Penalty_Charging>
  0.0026

> <r_epik_Ionization_Penalty_Neutral>
  0.0038

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.00257101509921309

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
41.517792

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,49638575-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1853

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.66869758273657

> <r_i_glide_ligand_efficiency>
-0.306747903309463

> <r_i_glide_ligand_efficiency_sa>
-0.896936309474099

> <r_i_glide_ligand_efficiency_ln>
-1.81771113943041

> <r_i_glide_gscore>
-7.66869758273657

> <r_i_glide_evdw>
-39.4704933166504

> <r_i_glide_ecoul>
-2.77979779243469

> <r_i_glide_energy>
-42.2502911090851

> <r_i_glide_einternal>
8.2589168548584

> <r_i_glide_emodel>
-53.83725977133

> <i_i_glide_confnum>
10

> <i_i_glide_posenum>
248

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
49638575

> <s_rge_R1_s_m_title>
49638575

> <s_rge_R1_s_m_entry_id>
17541

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.810

> <s_rge_R1_s_m_smiles>
[*]CN(C)C(C)CN

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
666

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
810

> <r_rge_R1_r_sd_MW>
102.1781

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
29.26

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.1314

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NCC(C)N(C)C

> <i_rge_R1_i_sd_canvasUID>
751

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NCC(C)N(C)C

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
3df9f5311a2315d2b67d3d0673f87d73d66f57fb8e9f49b4ea00565d

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-31.6446585546364

> <r_psp_MMGBSA_dG_Bind_Coulomb>
37.3121751654107

> <r_psp_MMGBSA_dG_Bind_Covalent>
7.88794371797121

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.421250380846914

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.6869331514772

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-16.754892522712

> <r_psp_MMGBSA_dG_Bind_vdW>
-34.9817013829056

> <r_psp_Lig_Strain_Energy>
18.0096983921591

> <r_psp_Lig_Strain_Coulomb>
1.9898178116485

> <r_psp_Lig_Strain_Covalent>
7.88814458608433

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0221751188982033

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.21595515420469

> <r_psp_Lig_Strain_vdW>
9.32551602973271

> <r_psp_Ligand_Energy>
5.12576930686487

> <r_psp_Ligand_Coulomb>
-17.4294098434449

> <r_psp_Ligand_Covalent>
29.3005954659545

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.77284930031142

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-20.4681816032158

> <r_psp_Ligand_vdW>
15.4956145878826

> <r_psp_Complex_Energy>
-34121.7699299816

> <r_psp_Complex_Coulomb>
-26439.033048621

> <r_psp_Complex_Covalent>
4427.59506500534

> <r_psp_Complex_Hbond>
-550.518855464028

> <r_psp_Complex_Lipo>
-2176.98441478927

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5243.77485448852

> <r_psp_Complex_vdW>
-4042.80128763651

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.6543569467467

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
35.3223573537216

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.421250380846686

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.7091082703705

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-15.5389373685057

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-44.3072174126428

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.26578634218546

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.89867951327818

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-7.50073239134148

> <r_i_glide_lipo>
-4.30985309736721

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.93335082502485

> <r_i_glide_erotb>
0.965000674353206

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2158

> <i_qp_#stars>
0

> <i_qp_#amine>
2

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   342.483

> <r_qp_dipole>
     6.914

> <r_qp_SASA>
   665.714

> <r_qp_FOSA>
   418.719

> <r_qp_FISA>
    78.705

> <r_qp_PISA>
   168.290

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1187.107

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0402738

> <r_qp_ACxDN^.5/SA>
   0.0165236

> <r_qp_glob>
   0.8144614

> <r_qp_QPpolrz>
    38.466

> <r_qp_QPlogPC16>
    11.899

> <r_qp_QPlogPoct>
    21.479

> <r_qp_QPlogPw>
    12.733

> <r_qp_QPlogPo/w>
     2.493

> <r_qp_QPlogS>
    -2.419

> <r_qp_CIQPlogS>
    -2.173

> <r_qp_QPlogHERG>
    -6.789

> <r_qp_QPPCaco>
   110.495

> <r_qp_QPlogBB>
     0.148

> <r_qp_QPPMDCK>
    55.986

> <r_qp_QPlogKp>
    -5.830

> <r_qp_IP(eV)>
     8.447

> <r_qp_EA(eV)>
     0.464

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.273

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    78.115

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    77.960

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00192723836707862

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,49638575
                    3D
 Structure written by MMmdl.
 56 58  0  0  1  0            999 V2000
    3.8798   -4.2199   -1.3934 C   0  0  0  0  0  0
    3.1118   -3.3858   -0.5737 C   0  0  0  0  0  0
    2.8217   -2.0339   -0.9098 C   0  0  0  0  0  0
    3.3366   -1.5224   -2.1146 C   0  0  0  0  0  0
    4.0998   -2.3501   -2.9361 C   0  0  0  0  0  0
    4.3626   -3.6696   -2.5804 C   0  0  0  0  0  0
    2.0091   -1.4818    0.1462 C   0  0  0  0  0  0
    1.8322   -2.5045    1.0896 C   0  0  0  0  0  0
    2.5056   -3.6206    0.6359 N   0  0  0  0  0  0
    1.1135   -2.4651    2.3513 C   0  0  0  0  0  0
    1.0123   -3.6469    2.9948 N   0  0  0  0  0  0
    0.6421   -1.4155    2.7911 O   0  0  0  0  0  0
    0.3208   -3.8741    4.2658 C   0  0  0  0  0  0
   -1.2259   -3.7611    4.1956 C   0  0  0  0  0  0
   -1.9308   -4.0616    5.5332 C   0  0  0  0  0  0
   -1.4713   -5.3925    6.1498 C   0  0  0  0  0  0
    0.0563   -5.4309    6.3152 C   0  0  0  0  0  0
    0.7934   -5.1591    4.9889 C   0  0  0  0  0  0
    4.0947   -5.2446   -1.1276 H   0  0  0  0  0  0
    3.1492   -0.5002   -2.4079 H   0  0  0  0  0  0
    4.4962   -1.9619   -3.8632 H   0  0  0  0  0  0
    4.9593   -4.2828   -3.2401 H   0  0  0  0  0  0
    2.5229   -4.4824    1.1612 H   0  0  0  0  0  0
    1.3516   -4.4752    2.5288 H   0  0  0  0  0  0
    0.6356   -3.0664    4.9318 H   0  0  0  0  0  0
   -1.5215   -2.7678    3.8555 H   0  0  0  0  0  0
   -1.5965   -4.4712    3.4545 H   0  0  0  0  0  0
   -1.7310   -3.2509    6.2357 H   0  0  0  0  0  0
   -3.0116   -4.0744    5.3871 H   0  0  0  0  0  0
   -1.9538   -5.5404    7.1167 H   0  0  0  0  0  0
   -1.7938   -6.2214    5.5178 H   0  0  0  0  0  0
    0.3584   -4.6877    7.0549 H   0  0  0  0  0  0
    0.3613   -6.3979    6.7170 H   0  0  0  0  0  0
    0.6238   -6.0149    4.3334 H   0  0  0  0  0  0
    1.8672   -5.1130    5.1775 H   0  0  0  0  0  0
    0.0748   -0.0444   -2.7193 N   0  3  0  0  0  0
   -0.4643   -0.7138   -1.4442 C   0  0  0  0  0  0
   -0.0617    0.0551   -0.1404 C   0  0  1  0  0  0
    1.4690   -0.0562    0.1685 C   0  0  0  0  0  0
   -0.5325    1.4650   -0.1298 N   0  0  0  0  0  0
   -1.9850    1.5780   -0.2927 C   0  0  0  0  0  0
   -0.1770    2.1955    1.0905 C   0  0  0  0  0  0
   -0.5813   -0.4417    0.6810 H   0  0  0  0  0  0
   -0.2084   -0.5654   -3.5365 H   0  0  0  0  0  0
   -1.5407   -0.7740   -1.6007 H   0  0  0  0  0  0
   -0.0718   -1.7296   -1.4852 H   0  0  0  0  0  0
    1.6814    0.3388    1.1610 H   0  0  0  0  0  0
    2.0327    0.5786   -0.5164 H   0  0  0  0  0  0
   -2.3058    2.6200   -0.2443 H   0  0  0  0  0  0
   -2.5192    1.0254    0.4823 H   0  0  0  0  0  0
   -2.3128    1.2102   -1.2638 H   0  0  0  0  0  0
   -0.6071    3.1985    1.0911 H   0  0  0  0  0  0
    0.9002    2.3352    1.1723 H   0  0  0  0  0  0
   -0.5281    1.6771    1.9845 H   0  0  0  0  0  0
    1.0835   -0.0050   -2.6880 H   0  0  0  0  0  0
   -0.2840    0.8974   -2.7882 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 55  1  0  0  0
 36 56  1  0  0  0
 37 38  1  0  0  0
 37 45  1  0  0  0
 37 46  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 43  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 41 49  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
 42 54  1  0  0  0
M  CHG  1  36   1
M  END
> <s_m_entry_id>
7120

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34090.6968872441

> <r_psp_Prime_Solv_GB>
-5263.99016201726

> <r_psp_Prime_Coulomb>
-26388.9595958159

> <r_psp_Prime_vdW>
-4045.02378669816

> <r_psp_Prime_Covalent>
4432.04340818767

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.81299810257

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.701218810318

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
469.387796397124

> <r_psp_Prime_Bond_SGB>
49966.946355024

> <r_psp_Prime_Angle_Covalent>
2234.48663755428

> <r_psp_Prime_Angle_SGB>
-21646.3777266713

> <r_psp_Prime_Torsion_Covalent>
1728.16897423627

> <r_psp_Prime_NB14_LJ>
4243.88145658422

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25603.4477060555

> <r_psp_Prime_NB14_SGB>
-15629.2823574139

> <r_psp_Prime_NBShort_LJ>
-7873.79101149736

> <r_psp_Prime_NBShort_Lipo>
-2177.81299810257

> <r_psp_Prime_NBShort_Elec>
-53051.9780819998

> <r_psp_Prime_NBShort_SGB>
17997.9836946849

> <r_psp_Prime_NBLong_LJ>
-415.114231785025

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1059.57078012843

> <r_psp_Prime_NBLong_SGB>
-1213.0946879637

> <r_psp_Prime_Self_SGB>
-34740.1654396773

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
44

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NASF0oW0NIMl1bTkgyXSlOKFtDSDNdKVtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_epik_Ionization_Penalty>
  0.0199

> <r_epik_Ionization_Penalty_Charging>
  0.0034

> <r_epik_Ionization_Penalty_Neutral>
  0.0165

> <r_epik_State_Penalty>
  0.0343

> <r_epik_Charging_Adjusted_Penalty>
0.037732867616494

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
43.730593

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,49638575-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1851

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-8.14960812752738

> <r_i_glide_ligand_efficiency>
-0.325984325101095

> <r_i_glide_ligand_efficiency_sa>
-0.953183947952225

> <r_i_glide_ligand_efficiency_ln>
-1.9317013502719

> <r_i_glide_gscore>
-8.18390812752738

> <r_i_glide_evdw>
-37.3908576965332

> <r_i_glide_ecoul>
-3.85813236236572

> <r_i_glide_energy>
-41.2489900588989

> <r_i_glide_einternal>
9.63486576080322

> <r_i_glide_emodel>
-55.025832000856

> <i_i_glide_confnum>
144

> <i_i_glide_posenum>
221

> <r_i_glide_eff_state_penalty>
0.0343

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
49638575

> <s_rge_R1_s_m_title>
49638575

> <s_rge_R1_s_m_entry_id>
17540

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.810

> <s_rge_R1_s_m_smiles>
[*]CC(CN)N(C)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
666

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
810

> <r_rge_R1_r_sd_MW>
102.1781

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
29.26

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.1314

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NCC(C)N(C)C

> <i_rge_R1_i_sd_canvasUID>
751

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NCC(C)N(C)C

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
ec574dee1f0f7355a2e3758a05137eb992528b75680fb78b5baa1e8c

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-32.0665554398511

> <r_psp_MMGBSA_dG_Bind_Coulomb>
52.4809709665315

> <r_psp_MMGBSA_dG_Bind_Covalent>
14.8104786817858

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.603613727136917

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.6538530018929

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-36.8680661116823

> <r_psp_MMGBSA_dG_Bind_vdW>
-36.2324722473613

> <r_psp_Lig_Strain_Energy>
21.4296800082115

> <r_psp_Lig_Strain_Coulomb>
-0.581293070126598

> <r_psp_Lig_Strain_Covalent>
14.8106795498976

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.049449288273772

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.525718319291329

> <r_psp_Lig_Strain_vdW>
7.77546113600569

> <r_psp_Ligand_Energy>
36.6207089295547

> <r_psp_Ligand_Coulomb>
17.4752471605833

> <r_psp_Ligand_Covalent>
26.8264036844699

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.6345127632021

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-20.5703155429844

> <r_psp_Ligand_vdW>
14.523886390688

> <r_psp_Complex_Energy>
-34090.6968872441

> <r_psp_Complex_Coulomb>
-26388.9595958159

> <r_psp_Complex_Covalent>
4432.04340818767

> <r_psp_Complex_Hbond>
-550.701218810318

> <r_psp_Complex_Lipo>
-2177.81299810257

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5263.99016201726

> <r_psp_Complex_vdW>
-4045.02378669816

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-53.4962354480085

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
53.0622640366164

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.60361372713669

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.6044037136144

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-36.3423477923898

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-44.0079333833714

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.28266221759404

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.92399332639106

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-7.60073459636676

> <r_i_glide_lipo>
-4.63194272271551

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.89282381255464

> <r_i_glide_erotb>
0.804167228627671

> <r_i_glide_esite>
-0.0150460817033712

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1666

> <i_qp_#stars>
0

> <i_qp_#amine>
2

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   342.483

> <r_qp_dipole>
     5.845

> <r_qp_SASA>
   658.878

> <r_qp_FOSA>
   417.034

> <r_qp_FISA>
    84.182

> <r_qp_PISA>
   157.662

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1179.501

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0289637

> <r_qp_ACxDN^.5/SA>
   0.0166950

> <r_qp_glob>
   0.8193925

> <r_qp_QPpolrz>
    38.061

> <r_qp_QPlogPC16>
    11.788

> <r_qp_QPlogPoct>
    21.209

> <r_qp_QPlogPw>
    12.682

> <r_qp_QPlogPo/w>
     2.401

> <r_qp_QPlogS>
    -2.307

> <r_qp_CIQPlogS>
    -2.173

> <r_qp_QPlogHERG>
    -6.659

> <r_qp_QPPCaco>
    98.040

> <r_qp_QPlogBB>
     0.103

> <r_qp_QPPMDCK>
    49.197

> <r_qp_QPlogKp>
    -5.969

> <r_qp_IP(eV)>
     8.442

> <r_qp_EA(eV)>
     0.494

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.258

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    76.644

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    79.014

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0018153243459281

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,49638575
                    3D
 Structure written by MMmdl.
 56 58  0  0  1  0            999 V2000
    3.0357   -4.5041   -1.4824 C   0  0  0  0  0  0
    2.7250   -3.4823   -0.5785 C   0  0  0  0  0  0
    2.2698   -2.2012   -0.9956 C   0  0  0  0  0  0
    2.1277   -1.9592   -2.3731 C   0  0  0  0  0  0
    2.4351   -2.9736   -3.2780 C   0  0  0  0  0  0
    2.8795   -4.2175   -2.8386 C   0  0  0  0  0  0
    2.0491   -1.4039    0.1843 C   0  0  0  0  0  0
    2.3652   -2.2189    1.2826 C   0  0  0  0  0  0
    2.7679   -3.4460    0.7935 N   0  0  0  0  0  0
    2.2771   -1.9185    2.7017 C   0  0  0  0  0  0
    2.7158   -2.8936    3.5254 N   0  0  0  0  0  0
    1.8346   -0.8425    3.1047 O   0  0  0  0  0  0
    2.7070   -2.8471    4.9900 C   0  0  0  0  0  0
    3.5522   -1.7210    5.6458 C   0  0  0  0  0  0
    3.5375   -1.7622    7.1862 C   0  0  0  0  0  0
    2.1093   -1.8264    7.7518 C   0  0  0  0  0  0
    1.3365   -3.0251    7.1780 C   0  0  0  0  0  0
    1.3087   -3.0215    5.6371 C   0  0  0  0  0  0
    3.3807   -5.4740   -1.1550 H   0  0  0  0  0  0
    1.7855   -0.9999   -2.7326 H   0  0  0  0  0  0
    2.3278   -2.7922   -4.3375 H   0  0  0  0  0  0
    3.1093   -4.9806   -3.5680 H   0  0  0  0  0  0
    3.0488   -4.1975    1.4063 H   0  0  0  0  0  0
    2.7702   -3.8213    3.1325 H   0  0  0  0  0  0
    3.2495   -3.7553    5.2588 H   0  0  0  0  0  0
    4.5830   -1.7678    5.2918 H   0  0  0  0  0  0
    3.1603   -0.7491    5.3451 H   0  0  0  0  0  0
    4.1016   -2.6307    7.5298 H   0  0  0  0  0  0
    4.0552   -0.8889    7.5848 H   0  0  0  0  0  0
    2.1429   -1.8926    8.8399 H   0  0  0  0  0  0
    1.5798   -0.9016    7.5178 H   0  0  0  0  0  0
    1.7964   -3.9507    7.5277 H   0  0  0  0  0  0
    0.3173   -3.0294    7.5664 H   0  0  0  0  0  0
    0.6667   -2.1986    5.3188 H   0  0  0  0  0  0
    0.8410   -3.9410    5.2829 H   0  0  0  0  0  0
   -2.2816   -0.4297    0.9340 N   0  3  0  0  0  0
   -0.7629   -0.4185    1.1655 C   0  0  0  0  0  0
    0.0182    0.1415   -0.0601 C   0  0  2  0  0  0
    1.5575    0.0378    0.1506 C   0  0  0  0  0  0
   -0.4290    1.5070   -0.4163 N   0  0  0  0  0  0
   -0.0336    2.5592    0.5217 C   0  0  0  0  0  0
   -0.0619    1.8899   -1.7789 C   0  0  0  0  0  0
   -0.2276   -0.4951   -0.9133 H   0  0  0  0  0  0
   -2.7571   -0.7993    1.7446 H   0  0  0  0  0  0
   -0.6221    0.1605    2.0782 H   0  0  0  0  0  0
   -0.5311   -1.4641    1.3684 H   0  0  0  0  0  0
    1.8492    0.5768    1.0508 H   0  0  0  0  0  0
    2.0849    0.5424   -0.6585 H   0  0  0  0  0  0
   -0.5067    3.5050    0.2535 H   0  0  0  0  0  0
    1.0458    2.7167    0.5227 H   0  0  0  0  0  0
   -0.3435    2.3241    1.5395 H   0  0  0  0  0  0
   -0.5440    2.8292   -2.0533 H   0  0  0  0  0  0
   -0.3915    1.1372   -2.4962 H   0  0  0  0  0  0
    1.0141    2.0228   -1.8952 H   0  0  0  0  0  0
   -2.5058   -0.9998    0.1311 H   0  0  0  0  0  0
   -2.6051    0.5120    0.7636 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 55  1  0  0  0
 36 56  1  0  0  0
 37 38  1  0  0  0
 37 45  1  0  0  0
 37 46  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 43  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 41 49  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
 42 54  1  0  0  0
M  CHG  1  36   1
M  END
> <s_m_entry_id>
7103

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34101.9786659965

> <r_psp_Prime_Solv_GB>
-5250.45187036285

> <r_psp_Prime_Coulomb>
-26401.0087492126

> <r_psp_Prime_vdW>
-4049.14963139162

> <r_psp_Prime_Covalent>
4423.42616096223

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.7236526563

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.818389347812

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.158514910014

> <r_psp_Prime_Bond_SGB>
49965.6055105267

> <r_psp_Prime_Angle_Covalent>
2228.67458768292

> <r_psp_Prime_Angle_SGB>
-21645.9011763355

> <r_psp_Prime_Torsion_Covalent>
1726.59305836929

> <r_psp_Prime_NB14_LJ>
4241.62471579688

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25605.8049885023

> <r_psp_Prime_NB14_SGB>
-15627.2721560294

> <r_psp_Prime_NBShort_LJ>
-7875.78906125727

> <r_psp_Prime_NBShort_Lipo>
-2177.7236526563

> <r_psp_Prime_NBShort_Elec>
-53059.0732651401

> <r_psp_Prime_NBShort_SGB>
18000.3544705647

> <r_psp_Prime_NBLong_LJ>
-414.985285931229

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1052.25952742514

> <r_psp_Prime_NBLong_SGB>
-1203.06878611369

> <r_psp_Prime_Self_SGB>
-34740.1697329756

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
27

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NAQEhdKFtDSDJdW05IMl0pTihbQ0gzXSlbQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF0zW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTM=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_epik_Ionization_Penalty>
  0.0199

> <r_epik_Ionization_Penalty_Charging>
  0.0034

> <r_epik_Ionization_Penalty_Neutral>
  0.0165

> <r_epik_State_Penalty>
  0.0343

> <r_epik_Charging_Adjusted_Penalty>
0.037732867616494

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
40.631516

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,49638575-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1852

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.58406928520752

> <r_i_glide_ligand_efficiency>
-0.303362771408301

> <r_i_glide_ligand_efficiency_sa>
-0.887038123759531

> <r_i_glide_ligand_efficiency_ln>
-1.79765169681059

> <r_i_glide_gscore>
-7.61836928520752

> <r_i_glide_evdw>
-38.5389366149902

> <r_i_glide_ecoul>
-4.08940124511719

> <r_i_glide_energy>
-42.6283378601074

> <r_i_glide_einternal>
8.675950050354

> <r_i_glide_emodel>
-56.0489984418479

> <i_i_glide_confnum>
192

> <i_i_glide_posenum>
384

> <r_i_glide_eff_state_penalty>
0.0343

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
49638575

> <s_rge_R1_s_m_title>
49638575

> <s_rge_R1_s_m_entry_id>
17540

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.810

> <s_rge_R1_s_m_smiles>
[*]CC(CN)N(C)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
666

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
810

> <r_rge_R1_r_sd_MW>
102.1781

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
29.26

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.1314

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NCC(C)N(C)C

> <i_rge_R1_i_sd_canvasUID>
751

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NCC(C)N(C)C

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
0d650f844ea097ebf6dcd05e7b81bb774c6c65b071e5b6754b1bc0a3

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-41.0728534737136

> <r_psp_MMGBSA_dG_Bind_Coulomb>
43.5591492200838

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.19498461065723

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.720784264630993

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.569145638297

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-24.1181416112158

> <r_psp_MMGBSA_dG_Bind_vdW>
-39.4189157902301

> <r_psp_Lig_Strain_Energy>
7.69674171904958

> <r_psp_Lig_Strain_Coulomb>
0.997695758741997

> <r_psp_Lig_Strain_Covalent>
5.19518547877077

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0104857447119717

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.19415099260056

> <r_psp_Lig_Strain_vdW>
2.70849721884937

> <r_psp_Ligand_Energy>
34.345228210982

> <r_psp_Ligand_Coulomb>
14.3479155102786

> <r_psp_Ligand_Covalent>
27.8246505301626

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.62987468052348

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-19.7819483890402

> <r_psp_Ligand_vdW>
13.5844852401044

> <r_psp_Complex_Energy>
-34101.9786659965

> <r_psp_Complex_Coulomb>
-26401.0087492126

> <r_psp_Complex_Covalent>
4423.42616096223

> <r_psp_Complex_Hbond>
-550.818389347812

> <r_psp_Complex_Lipo>
-2177.7236526563

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5250.45187036285

> <r_psp_Complex_vdW>
-4049.14963139162

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.7695951927162

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
42.5614534613014

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.720784264630765

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.5586598935802

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-22.9239906186131

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-42.1274130090842

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.64291413894854

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.46437120842282

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.73549712736491

> <r_i_glide_lipo>
-3.67923200723007

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.20294748908803

> <r_i_glide_erotb>
0.804167228627671

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2218

> <i_qp_#stars>
0

> <i_qp_#amine>
2

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   342.483

> <r_qp_dipole>
     5.401

> <r_qp_SASA>
   661.210

> <r_qp_FOSA>
   398.086

> <r_qp_FISA>
   101.708

> <r_qp_PISA>
   161.416

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1179.984

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0247218

> <r_qp_ACxDN^.5/SA>
   0.0166362

> <r_qp_glob>
   0.8167256

> <r_qp_QPpolrz>
    38.116

> <r_qp_QPlogPC16>
    11.944

> <r_qp_QPlogPoct>
    21.253

> <r_qp_QPlogPw>
    12.832

> <r_qp_QPlogPo/w>
     2.284

> <r_qp_QPlogS>
    -2.345

> <r_qp_CIQPlogS>
    -2.173

> <r_qp_QPlogHERG>
    -6.720

> <r_qp_QPPCaco>
    66.865

> <r_qp_QPlogBB>
    -0.078

> <r_qp_QPPMDCK>
    32.530

> <r_qp_QPlogKp>
    -6.278

> <r_qp_IP(eV)>
     8.434

> <r_qp_EA(eV)>
     0.534

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.257

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    72.988

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    76.677

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000814440530589953

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,49638575
                    3D
 Structure written by MMmdl.
 56 58  0  0  1  0            999 V2000
    6.7151    2.3673   -1.2774 C   0  0  0  0  0  0
    5.7047    1.4117   -1.1234 C   0  0  0  0  0  0
    4.3587    1.6455   -1.5215 C   0  0  0  0  0  0
    4.0407    2.8898   -2.0945 C   0  0  0  0  0  0
    5.0429    3.8460   -2.2482 C   0  0  0  0  0  0
    6.3504    3.5871   -1.8471 C   0  0  0  0  0  0
    3.5947    0.4603   -1.2176 C   0  0  0  0  0  0
    4.4909   -0.4512   -0.6432 C   0  0  0  0  0  0
    5.7387    0.1369   -0.6138 N   0  0  0  0  0  0
    4.2539   -1.8167   -0.2226 C   0  0  0  0  0  0
    5.1803   -2.3250    0.6158 N   0  0  0  0  0  0
    3.2662   -2.4450   -0.6035 O   0  0  0  0  0  0
    5.1853   -3.6797    1.1722 C   0  0  0  0  0  0
    5.4140   -4.8154    0.1384 C   0  0  0  0  0  0
    5.4653   -6.2224    0.7658 C   0  0  0  0  0  0
    6.4491   -6.3015    1.9439 C   0  0  0  0  0  0
    6.1283   -5.2402    3.0083 C   0  0  0  0  0  0
    6.0916   -3.8160    2.4198 C   0  0  0  0  0  0
    7.7339    2.1782   -0.9723 H   0  0  0  0  0  0
    3.0323    3.1103   -2.4118 H   0  0  0  0  0  0
    4.8015    4.8035   -2.6862 H   0  0  0  0  0  0
    7.1024    4.3510   -1.9819 H   0  0  0  0  0  0
    6.5493   -0.3489   -0.2587 H   0  0  0  0  0  0
    5.9933   -1.7646    0.8244 H   0  0  0  0  0  0
    4.1765   -3.8487    1.5573 H   0  0  0  0  0  0
    4.6383   -4.7991   -0.6279 H   0  0  0  0  0  0
    6.3631   -4.6407   -0.3707 H   0  0  0  0  0  0
    4.4677   -6.4997    1.1099 H   0  0  0  0  0  0
    5.7373   -6.9561    0.0060 H   0  0  0  0  0  0
    6.4167   -7.2965    2.3895 H   0  0  0  0  0  0
    7.4687   -6.1623    1.5811 H   0  0  0  0  0  0
    5.1637   -5.4668    3.4650 H   0  0  0  0  0  0
    6.8626   -5.2894    3.8135 H   0  0  0  0  0  0
    7.1123   -3.5444    2.1450 H   0  0  0  0  0  0
    5.7759   -3.1153    3.1941 H   0  0  0  0  0  0
    0.4288   -2.1950    0.8122 N   0  3  0  0  0  0
   -0.1272   -1.5824   -0.4845 C   0  0  0  0  0  0
   -0.1052   -0.0201   -0.4750 C   0  0  1  0  0  0
   -1.1362    0.5107    0.5598 C   0  0  0  0  0  0
    1.2650    0.5321   -0.2995 N   0  0  0  0  0  0
    2.1027    0.3028   -1.4919 C   0  0  0  0  0  0
    1.2806    1.9652    0.0226 C   0  0  0  0  0  0
   -0.4605    0.3101   -1.4534 H   0  0  0  0  0  0
    0.3831   -3.2029    0.7711 H   0  0  0  0  0  0
    0.4684   -2.0378   -1.2740 H   0  0  0  0  0  0
   -1.1393   -1.9826   -0.5542 H   0  0  0  0  0  0
   -2.1036    0.0225    0.4360 H   0  0  0  0  0  0
   -1.3217    1.5785    0.4418 H   0  0  0  0  0  0
   -0.8114    0.3388    1.5865 H   0  0  0  0  0  0
    1.7841    0.9702   -2.2948 H   0  0  0  0  0  0
    1.9390   -0.6937   -1.8936 H   0  0  0  0  0  0
    2.2968    2.3385    0.1448 H   0  0  0  0  0  0
    0.7823    2.1665    0.9704 H   0  0  0  0  0  0
    0.7938    2.5554   -0.7556 H   0  0  0  0  0  0
   -0.1020   -1.8713    1.6076 H   0  0  0  0  0  0
    1.3933   -1.9169    0.9288 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 55  1  0  0  0
 36 56  1  0  0  0
 37 38  1  0  0  0
 37 45  1  0  0  0
 37 46  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 43  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 39 49  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
 42 54  1  0  0  0
M  CHG  1  36   1
M  END
> <s_m_entry_id>
7130

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34131.9885652518

> <r_psp_Prime_Solv_GB>
-5254.47728526333

> <r_psp_Prime_Coulomb>
-26430.7645392165

> <r_psp_Prime_vdW>
-4049.43617128922

> <r_psp_Prime_Covalent>
4426.01080228776

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.52726994964

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.541567833326

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.374433920405

> <r_psp_Prime_Bond_SGB>
49969.8319033936

> <r_psp_Prime_Angle_Covalent>
2226.56625879846

> <r_psp_Prime_Angle_SGB>
-21654.2547676971

> <r_psp_Prime_Torsion_Covalent>
1731.0701095689

> <r_psp_Prime_NB14_LJ>
4244.21835099618

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25552.5050969757

> <r_psp_Prime_NB14_SGB>
-15617.368292792

> <r_psp_Prime_NBShort_LJ>
-7878.15766520606

> <r_psp_Prime_NBShort_Lipo>
-2176.52726994964

> <r_psp_Prime_NBShort_Elec>
-53032.2601768945

> <r_psp_Prime_NBShort_SGB>
17985.7674227246

> <r_psp_Prime_NBLong_LJ>
-415.496857079344

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1048.99054070235

> <r_psp_Prime_NBLong_SGB>
-1196.71538893239

> <r_psp_Prime_Self_SGB>
-34741.73816196

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
54

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdTihbQ0gzXSlbQ0BIXShbQ0gzXSlbQ0gyXVtOSDJdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0064

> <r_epik_Ionization_Penalty_Charging>
  0.0026

> <r_epik_Ionization_Penalty_Neutral>
  0.0038

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.00257101509921309

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
43.808274

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,49638575-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1854

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.70697728272882

> <r_i_glide_ligand_efficiency>
-0.308279091309153

> <r_i_glide_ligand_efficiency_sa>
-0.901413530340928

> <r_i_glide_ligand_efficiency_ln>
-1.82678457547861

> <r_i_glide_gscore>
-7.70697728272882

> <r_i_glide_evdw>
-37.7429084777832

> <r_i_glide_ecoul>
-3.18655729293823

> <r_i_glide_energy>
-40.9294657707214

> <r_i_glide_einternal>
4.44807004928589

> <r_i_glide_emodel>
-57.1056896574367

> <i_i_glide_confnum>
152

> <i_i_glide_posenum>
148

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
49638575

> <s_rge_R1_s_m_title>
49638575

> <s_rge_R1_s_m_entry_id>
17541

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.810

> <s_rge_R1_s_m_smiles>
[*]CN(C)C(C)CN

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
666

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
810

> <r_rge_R1_r_sd_MW>
102.1781

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
29.26

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.1314

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NCC(C)N(C)C

> <i_rge_R1_i_sd_canvasUID>
751

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NCC(C)N(C)C

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
47982a48f6e3ca84c93c3c9092a5410425a68da1d633b03695b75d7b

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-45.1631300449371

> <r_psp_MMGBSA_dG_Bind_Coulomb>
43.7787593501271

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.82698511728722

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.443962750144806

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.4269379346833

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-26.6596587974764

> <r_psp_MMGBSA_dG_Bind_vdW>
-43.238315029952

> <r_psp_Lig_Strain_Energy>
9.04317645837949

> <r_psp_Lig_Strain_Coulomb>
0.308841982234171

> <r_psp_Lig_Strain_Covalent>
5.82718598539968

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.166777702664705

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.209088384395827

> <r_psp_Lig_Strain_vdW>
2.94945917247685

> <r_psp_Ligand_Energy>
8.42560552694968

> <r_psp_Ligand_Coulomb>
-15.6274846235865

> <r_psp_Ligand_Covalent>
29.7772913490649

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.57569967748074

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-21.2658461032659

> <r_psp_Ligand_vdW>
17.1173445822179

> <r_psp_Complex_Energy>
-34131.9885652518

> <r_psp_Complex_Coulomb>
-26430.7645392165

> <r_psp_Complex_Covalent>
4426.01080228776

> <r_psp_Complex_Hbond>
-550.541567833326

> <r_psp_Complex_Lipo>
-2176.52726994964

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5254.47728526333

> <r_psp_Complex_vdW>
-4049.43617128922

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-54.2063065032635

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
43.4699173678528

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.443962750144578

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.5937156373429

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-26.4505704130788

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.1877742024335

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.80652520179749

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.70978780269623

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.7050152504425

> <r_i_glide_lipo>
-4.03541680393443

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.2714321353177

> <r_i_glide_erotb>
0.965000674353206

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2129

> <i_qp_#stars>
0

> <i_qp_#amine>
2

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   342.483

> <r_qp_dipole>
     6.591

> <r_qp_SASA>
   656.553

> <r_qp_FOSA>
   420.012

> <r_qp_FISA>
    71.476

> <r_qp_PISA>
   165.065

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1176.806

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0369197

> <r_qp_ACxDN^.5/SA>
   0.0167542

> <r_qp_glob>
   0.8210416

> <r_qp_QPpolrz>
    38.023

> <r_qp_QPlogPC16>
    11.725

> <r_qp_QPlogPoct>
    21.260

> <r_qp_QPlogPw>
    12.640

> <r_qp_QPlogPo/w>
     2.482

> <r_qp_QPlogS>
    -2.269

> <r_qp_CIQPlogS>
    -2.173

> <r_qp_QPlogHERG>
    -6.667

> <r_qp_QPPCaco>
   129.389

> <r_qp_QPlogBB>
     0.232

> <r_qp_QPPMDCK>
    66.401

> <r_qp_QPlogKp>
    -5.708

> <r_qp_IP(eV)>
     8.445

> <r_qp_EA(eV)>
     0.439

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.253

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    79.279

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    79.814

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00360882027478169

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,49638575
                    3D
 Structure written by MMmdl.
 56 58  0  0  1  0            999 V2000
   -4.7838    3.7401    0.3329 C   0  0  0  0  0  0
   -3.9345    2.6297    0.3967 C   0  0  0  0  0  0
   -2.5161    2.7462    0.3707 C   0  0  0  0  0  0
   -1.9540    4.0327    0.2744 C   0  0  0  0  0  0
   -2.7965    5.1409    0.2094 C   0  0  0  0  0  0
   -4.1803    4.9938    0.2383 C   0  0  0  0  0  0
   -1.9716    1.4147    0.4531 C   0  0  0  0  0  0
   -3.0587    0.5283    0.5233 C   0  0  0  0  0  0
   -4.2114    1.2868    0.4971 N   0  0  0  0  0  0
   -3.0942   -0.9054    0.7099 C   0  0  0  0  0  0
   -4.1296   -1.5212    0.1047 N   0  0  0  0  0  0
   -2.2388   -1.4949    1.3699 O   0  0  0  0  0  0
   -4.4204   -2.9558    0.1517 C   0  0  0  0  0  0
   -4.8669   -3.4896    1.5394 C   0  0  0  0  0  0
   -5.2158   -4.9911    1.5422 C   0  0  0  0  0  0
   -6.2068   -5.3632    0.4279 C   0  0  0  0  0  0
   -5.6851   -4.9255   -0.9502 C   0  0  0  0  0  0
   -5.3486   -3.4220   -0.9961 C   0  0  0  0  0  0
   -5.8591    3.6409    0.3552 H   0  0  0  0  0  0
   -0.8827    4.1672    0.2500 H   0  0  0  0  0  0
   -2.3695    6.1305    0.1358 H   0  0  0  0  0  0
   -4.8031    5.8750    0.1864 H   0  0  0  0  0  0
   -5.1262    0.8638    0.5603 H   0  0  0  0  0  0
   -4.8116   -0.9501   -0.3718 H   0  0  0  0  0  0
   -3.4729   -3.4617   -0.0519 H   0  0  0  0  0  0
   -4.0944   -3.3048    2.2871 H   0  0  0  0  0  0
   -5.7529   -2.9387    1.8592 H   0  0  0  0  0  0
   -4.3012   -5.5736    1.4205 H   0  0  0  0  0  0
   -5.6260   -5.2735    2.5126 H   0  0  0  0  0  0
   -6.3850   -6.4393    0.4335 H   0  0  0  0  0  0
   -7.1718   -4.8922    0.6222 H   0  0  0  0  0  0
   -4.7933   -5.5031   -1.1992 H   0  0  0  0  0  0
   -6.4224   -5.1626   -1.7182 H   0  0  0  0  0  0
   -6.2878   -2.8692   -0.9362 H   0  0  0  0  0  0
   -4.9023   -3.1828   -1.9627 H   0  0  0  0  0  0
   -0.6085    1.2225    0.4320 N   0  0  0  0  0  0
    0.1354   -0.0250    0.3139 C   0  0  0  0  0  0
    1.6123    0.1512   -0.1270 C   0  0  1  0  0  0
    1.7085    0.5526   -1.6164 C   0  0  0  0  0  0
    2.3708    1.1700    0.7793 N   0  3  0  0  0  0
    2.3224    0.7978    2.2788 C   0  0  0  0  0  0
    3.8381    1.4075    0.3573 C   0  0  0  0  0  0
    2.1485   -0.7867    0.0303 H   0  0  0  0  0  0
    0.0022    2.0238    0.4983 H   0  0  0  0  0  0
    0.1049   -0.5397    1.2737 H   0  0  0  0  0  0
   -0.3767   -0.6716   -0.3999 H   0  0  0  0  0  0
    1.1143   -0.1192   -2.2369 H   0  0  0  0  0  0
    2.7284    0.4948   -1.9962 H   0  0  0  0  0  0
    1.3381    1.5644   -1.7871 H   0  0  0  0  0  0
    2.7710   -0.1905    2.3914 H   0  0  0  0  0  0
    1.2810    0.8076    2.5993 H   0  0  0  0  0  0
    2.8826    1.5559    2.8281 H   0  0  0  0  0  0
    4.3417    0.4395    0.3438 H   0  0  0  0  0  0
    4.2903    2.0831    1.0847 H   0  0  0  0  0  0
    3.8328    1.8786   -0.6249 H   0  0  0  0  0  0
    1.8944    2.0560    0.6843 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 45  1  0  0  0
 37 46  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 43  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 39 49  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 56  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
 42 53  1  0  0  0
 42 54  1  0  0  0
 42 55  1  0  0  0
M  CHG  1  40   1
M  END
> <s_m_entry_id>
7572

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34104.1470106468

> <r_psp_Prime_Solv_GB>
-5259.70944528683

> <r_psp_Prime_Coulomb>
-26391.7195996389

> <r_psp_Prime_vdW>
-4054.82520626035

> <r_psp_Prime_Covalent>
4428.26507960527

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.64045036602

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.264854712455

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.181282818309

> <r_psp_Prime_Bond_SGB>
49971.4096870922

> <r_psp_Prime_Angle_Covalent>
2227.8710105414

> <r_psp_Prime_Angle_SGB>
-21647.4549382102

> <r_psp_Prime_Torsion_Covalent>
1732.21278624556

> <r_psp_Prime_NB14_LJ>
4240.30718249721

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25576.9912412382

> <r_psp_Prime_NB14_SGB>
-15629.6279933204

> <r_psp_Prime_NBShort_LJ>
-7880.17634290288

> <r_psp_Prime_NBShort_Lipo>
-2179.64045036602

> <r_psp_Prime_NBShort_Elec>
-53020.919467087

> <r_psp_Prime_NBShort_SGB>
17993.1074297859

> <r_psp_Prime_NBLong_LJ>
-414.956045854678

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1052.20862620988

> <r_psp_Prime_NBLong_SGB>
-1205.09316982454

> <r_psp_Prime_Self_SGB>
-34742.0504608098

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
496

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtOSF1bQ0gyXVtDQEBIXShbQ0gzXSlOKFtDSDNdKVtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0025

> <r_epik_Ionization_Penalty_Charging>
  0.0025

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.00249607502137459

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
47.830525

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,49638575-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1850

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.71923976026577

> <r_i_glide_ligand_efficiency>
-0.308769590410631

> <r_i_glide_ligand_efficiency_sa>
-0.902847758412687

> <r_i_glide_ligand_efficiency_ln>
-1.82969115013166

> <r_i_glide_gscore>
-7.71923976026577

> <r_i_glide_evdw>
-39.4970932006836

> <r_i_glide_ecoul>
0.569310188293457

> <r_i_glide_energy>
-38.9277830123901

> <r_i_glide_einternal>
4.16001844406128

> <r_i_glide_emodel>
-53.1023247476155

> <i_i_glide_confnum>
82

> <i_i_glide_posenum>
281

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
49638575

> <s_rge_R1_s_m_title>
49638575

> <s_rge_R1_s_m_entry_id>
17539

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.810

> <s_rge_R1_s_m_smiles>
[*]NCC(C)N(C)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
666

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
810

> <r_rge_R1_r_sd_MW>
102.1781

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
29.26

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.1314

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NCC(C)N(C)C

> <i_rge_R1_i_sd_canvasUID>
751

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NCC(C)N(C)C

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
44df8eb66cd9fc17bd46a707677cf0b024cd336a42dd91edff5c9daa

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-45.3420608371307

> <r_psp_MMGBSA_dG_Bind_Coulomb>
54.1122201271719

> <r_psp_MMGBSA_dG_Bind_Covalent>
9.90032468460777

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.167249629273556

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.6746813135937

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-36.8405441412742

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.6721305646865

> <r_psp_Lig_Strain_Energy>
13.5794101205928

> <r_psp_Lig_Strain_Coulomb>
0.0258616024283391

> <r_psp_Lig_Strain_Covalent>
9.90052555272096

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0750230249220465

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.136112152613578

> <r_psp_Lig_Strain_vdW>
3.71411209313497

> <r_psp_Ligand_Energy>
36.4460909240823

> <r_psp_Ligand_Coulomb>
13.0839941769181

> <r_psp_Ligand_Covalent>
27.9582290992523

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.44113671494888

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-16.3171207829621

> <r_psp_Ligand_vdW>
14.162125145823

> <r_psp_Complex_Energy>
-34104.1470106468

> <r_psp_Complex_Coulomb>
-26391.7195996389

> <r_psp_Complex_Covalent>
4428.26507960527

> <r_psp_Complex_Hbond>
-550.264854712455

> <r_psp_Complex_Lipo>
-2179.64045036602

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5259.70944528683

> <r_psp_Complex_vdW>
-4054.82520626035

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-58.9214709576772

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
54.0863585247062

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.167249629273329

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.7497043385106

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-36.7044319886591

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.3862426578257

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.81368243348523

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.72052365022784

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.7474272103155

> <r_i_glide_lipo>
-4.84221897758035

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.95256332524846

> <r_i_glide_erotb>
0.965000674353206

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2120

> <i_qp_#stars>
1

> <i_qp_#amine>
2

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
2

> <r_qp_mol_MW>
   342.483

> <r_qp_dipole>
     3.493

> <r_qp_SASA>
   689.560

> <r_qp_FOSA>
   464.971

> <r_qp_FISA>
    44.784

> <r_qp_PISA>
   179.804

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1218.816

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0100122

> <r_qp_ACxDN^.5/SA>
   0.0092290

> <r_qp_glob>
   0.8002371

> <r_qp_QPpolrz>
    40.488

> <r_qp_QPlogPC16>
    11.607

> <r_qp_QPlogPoct>
    18.157

> <r_qp_QPlogPw>
     8.945

> <r_qp_QPlogPo/w>
     3.711

> <r_qp_QPlogS>
    -3.632

> <r_qp_CIQPlogS>
    -2.717

> <r_qp_QPlogHERG>
    -7.074

> <r_qp_QPPCaco>
   231.746

> <r_qp_QPlogBB>
     0.533

> <r_qp_QPPMDCK>
   124.671

> <r_qp_QPlogKp>
    -5.261

> <r_qp_IP(eV)>
     7.228

> <r_qp_EA(eV)>
     0.063

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.728

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    91.005

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    61.322

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000438873763046857

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,49781622
                    3D
 Structure written by MMmdl.
 46 49  0  0  1  0            999 V2000
   -3.2626   -1.7556   -0.3492 C   0  0  0  0  0  0
   -2.2156   -0.8343   -0.2335 C   0  0  0  0  0  0
   -0.8551   -1.2394   -0.1222 C   0  0  0  0  0  0
   -0.5549   -2.6122   -0.1278 C   0  0  0  0  0  0
   -1.5969   -3.5305   -0.2437 C   0  0  0  0  0  0
   -2.9192   -3.1081   -0.3522 C   0  0  0  0  0  0
   -0.0838   -0.0327   -0.0276 C   0  0  0  0  0  0
   -0.9473    1.0651   -0.0761 C   0  0  0  0  0  0
   -2.2228    0.5453   -0.1928 N   0  0  0  0  0  0
   -0.6576    2.4809    0.0476 C   0  0  0  0  0  0
   -1.6658    3.3042   -0.3065 N   0  0  0  0  0  0
    0.4428    2.8797    0.4313 O   0  0  0  0  0  0
   -1.6264    4.7679   -0.2701 C   0  0  0  0  0  0
   -2.6986    5.4250   -1.1728 C   0  0  0  0  0  0
   -2.6817    6.9661   -1.1339 C   0  0  0  0  0  0
   -2.7208    7.5129    0.3023 C   0  0  0  0  0  0
   -1.5803    6.9299    1.1523 C   0  0  0  0  0  0
   -1.5787    5.3886    1.1521 C   0  0  0  0  0  0
   -4.2934   -1.4438   -0.4321 H   0  0  0  0  0  0
    0.4662   -2.9547   -0.0447 H   0  0  0  0  0  0
   -1.3752   -4.5879   -0.2502 H   0  0  0  0  0  0
   -3.7007   -3.8488   -0.4408 H   0  0  0  0  0  0
   -3.0367    1.1411   -0.2317 H   0  0  0  0  0  0
   -2.5581    2.8948   -0.5397 H   0  0  0  0  0  0
   -0.6789    5.0539   -0.7349 H   0  0  0  0  0  0
   -2.5793    5.0902   -2.2044 H   0  0  0  0  0  0
   -3.6856    5.0942   -0.8452 H   0  0  0  0  0  0
   -1.7835    7.3301   -1.6350 H   0  0  0  0  0  0
   -3.5247    7.3595   -1.7031 H   0  0  0  0  0  0
   -2.6542    8.6015    0.2873 H   0  0  0  0  0  0
   -3.6811    7.2715    0.7608 H   0  0  0  0  0  0
   -0.6243    7.2901    0.7687 H   0  0  0  0  0  0
   -1.6536    7.2997    2.1758 H   0  0  0  0  0  0
   -2.4515    5.0502    1.7131 H   0  0  0  0  0  0
   -0.7008    5.0357    1.6947 H   0  0  0  0  0  0
    1.4428   -0.9538    2.3400 N   0  0  0  0  0  0
    2.0259   -0.4328    1.2155 C   0  0  0  0  0  0
    3.3675   -0.2195    0.9254 C   0  0  0  0  0  0
    3.4582    0.3433   -0.3482 C   0  0  0  0  0  0
    2.1668    0.4673   -0.8273 C   0  0  0  0  0  0
    1.2884   -0.0052    0.1221 N   0  0  0  0  0  0
    1.9937   -1.2542    3.1313 H   0  0  0  0  0  0
    0.4405   -1.0462    2.4219 H   0  0  0  0  0  0
    4.1992   -0.4468    1.5757 H   0  0  0  0  0  0
    4.3644    0.6290   -0.8618 H   0  0  0  0  0  0
    1.7961    0.8551   -1.7652 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 37 41  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 38 44  1  0  0  0
 39 40  2  0  0  0
 39 45  1  0  0  0
 40 41  1  0  0  0
 40 46  1  0  0  0
M  END
> <s_m_entry_id>
7594

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34100.5588355283

> <r_psp_Prime_Solv_GB>
-5189.91786399288

> <r_psp_Prime_Coulomb>
-26453.2680360117

> <r_psp_Prime_vdW>
-4059.27629086697

> <r_psp_Prime_Covalent>
4418.12932101396

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2169.81934007648

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.154091606686

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.051491516242

> <r_psp_Prime_Bond_SGB>
49995.8589231662

> <r_psp_Prime_Angle_Covalent>
2225.2118790299

> <r_psp_Prime_Angle_SGB>
-21655.3913430767

> <r_psp_Prime_Torsion_Covalent>
1724.86595046782

> <r_psp_Prime_NB14_LJ>
4236.84053654792

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25641.1523407436

> <r_psp_Prime_NB14_SGB>
-15647.4562839954

> <r_psp_Prime_NBShort_LJ>
-7881.20197844303

> <r_psp_Prime_NBShort_Lipo>
-2169.81934007648

> <r_psp_Prime_NBShort_Elec>
-53114.5059700358

> <r_psp_Prime_NBShort_SGB>
18040.2587253449

> <r_psp_Prime_NBLong_LJ>
-414.914848971862

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1020.08559328045

> <r_psp_Prime_NBLong_SGB>
-1164.18810514574

> <r_psp_Prime_Self_SGB>
-34758.9997802861

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
518

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W05IMl1jMVtjSF1bY0hdW2NIXW4xLWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0038

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0038

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.178594

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,49781622-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1431

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-7.90947385717306

> <r_i_glide_ligand_efficiency>
-0.329561410715544

> <r_i_glide_ligand_efficiency_sa>
-0.950619604981753

> <r_i_glide_ligand_efficiency_ln>
-1.89310003612719

> <r_i_glide_gscore>
-7.90947385717306

> <r_i_glide_evdw>
-44.799732208252

> <r_i_glide_ecoul>
-0.185569137334824

> <r_i_glide_energy>
-44.9853013455868

> <r_i_glide_einternal>
1.53820633888245

> <r_i_glide_emodel>
-65.3757998079123

> <i_i_glide_confnum>
47

> <i_i_glide_posenum>
146

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
49781622

> <s_rge_R1_s_m_title>
49781622

> <s_rge_R1_s_m_entry_id>
17163

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.607

> <s_rge_R1_s_m_smiles>
[*]n1cccc1N

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
483

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
607

> <r_rge_R1_r_sd_MW>
82.1038

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
41.81

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.066

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Nc1ccc[nH]1

> <i_rge_R1_i_sd_canvasUID>
549

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Nc1ccc[nH]1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
a6abc42b03a03f7da9606d0af7ed5c961a6d8fc6f5bda214a92fdd86

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-31.6492337612726

> <r_psp_MMGBSA_dG_Bind_Coulomb>
2.13082926732386

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.45513876673976

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0564865235048728

> <r_psp_MMGBSA_dG_Bind_Lipo>
-18.462965492386

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
27.9003975897622

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.6161473691091

> <r_psp_Lig_Strain_Energy>
4.0457337365209

> <r_psp_Lig_Strain_Coulomb>
-2.44884924529586

> <r_psp_Lig_Strain_Covalent>
3.45533963485293

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.00952227229752323

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.795150295228041

> <r_psp_Lig_Strain_vdW>
2.25361532403332

> <r_psp_Ligand_Energy>
26.3414389667426

> <r_psp_Ligand_Coulomb>
3.51694866397234

> <r_psp_Ligand_Covalent>
24.2676564258079

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-0.831742246614249

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.2664812200557

> <r_psp_Ligand_vdW>
10.6550573436324

> <r_psp_Complex_Energy>
-34100.5588355283

> <r_psp_Complex_Coulomb>
-26453.2680360117

> <r_psp_Complex_Covalent>
4418.12932101396

> <r_psp_Complex_Hbond>
-550.154091606686

> <r_psp_Complex_Lipo>
-2169.81934007648

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.91786399288

> <r_psp_Complex_vdW>
-4059.27629086697

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-35.6949674977368

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
4.57967851257854

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0564865235046454

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-18.4534432200835

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
27.1052472945357

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.8697626931466

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.31871807338636

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.97807711007954

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-7.57511392777745

> <r_i_glide_lipo>
-3.90660837554275

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.4546535251277

> <r_i_glide_erotb>
0.719610024510208

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1949

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   322.409

> <r_qp_dipole>
     9.740

> <r_qp_SASA>
   618.447

> <r_qp_FOSA>
   237.623

> <r_qp_FISA>
    92.275

> <r_qp_PISA>
   288.549

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1072.285

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0884782

> <r_qp_ACxDN^.5/SA>
   0.0097017

> <r_qp_glob>
   0.8192246

> <r_qp_QPpolrz>
    37.588

> <r_qp_QPlogPC16>
    11.737

> <r_qp_QPlogPoct>
    20.866

> <r_qp_QPlogPw>
    11.950

> <r_qp_QPlogPo/w>
     3.760

> <r_qp_QPlogS>
    -5.241

> <r_qp_CIQPlogS>
    -4.971

> <r_qp_QPlogHERG>
    -5.833

> <r_qp_QPPCaco>
  1320.858

> <r_qp_QPlogBB>
    -0.534

> <r_qp_QPPMDCK>
   668.315

> <r_qp_QPlogKp>
    -1.916

> <r_qp_IP(eV)>
     7.094

> <r_qp_EA(eV)>
     0.821

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.482

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    74.168

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0224816753070167

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,49781622
                    3D
 Structure written by MMmdl.
 46 49  0  0  1  0            999 V2000
   -3.3004   -1.7067    0.1491 C   0  0  0  0  0  0
   -2.2417   -0.7943    0.0784 C   0  0  0  0  0  0
   -0.8777   -1.2016    0.0543 C   0  0  0  0  0  0
   -0.5920   -2.5779    0.1111 C   0  0  0  0  0  0
   -1.6433   -3.4898    0.1833 C   0  0  0  0  0  0
   -2.9670   -3.0600    0.2007 C   0  0  0  0  0  0
   -0.0712   -0.0084   -0.0266 C   0  0  0  0  0  0
   -0.9530    1.0814   -0.0305 C   0  0  0  0  0  0
   -2.2376    0.5789    0.0147 N   0  0  0  0  0  0
   -0.6695    2.4954   -0.1759 C   0  0  0  0  0  0
   -1.6315    3.3170    0.2919 N   0  0  0  0  0  0
    0.3812    2.8942   -0.6796 O   0  0  0  0  0  0
   -1.6019    4.7806    0.2524 C   0  0  0  0  0  0
   -1.7129    5.4009   -1.1662 C   0  0  0  0  0  0
   -1.7286    6.9423   -1.1672 C   0  0  0  0  0  0
   -2.7735    7.5166   -0.1972 C   0  0  0  0  0  0
   -2.5690    6.9738    1.2263 C   0  0  0  0  0  0
   -2.5707    5.4328    1.2686 C   0  0  0  0  0  0
   -4.3320   -1.3872    0.1638 H   0  0  0  0  0  0
    0.4281   -2.9319    0.1024 H   0  0  0  0  0  0
   -1.4277   -4.5474    0.2271 H   0  0  0  0  0  0
   -3.7565   -3.7951    0.2568 H   0  0  0  0  0  0
   -3.0460    1.1835   -0.0066 H   0  0  0  0  0  0
   -2.4845    2.9038    0.6382 H   0  0  0  0  0  0
   -0.6100    5.0705    0.6090 H   0  0  0  0  0  0
   -0.8955    5.0553   -1.8004 H   0  0  0  0  0  0
   -2.6383    5.0551   -1.6296 H   0  0  0  0  0  0
   -0.7395    7.3121   -0.8921 H   0  0  0  0  0  0
   -1.9180    7.3096   -2.1766 H   0  0  0  0  0  0
   -2.7165    8.6057   -0.1915 H   0  0  0  0  0  0
   -3.7763    7.2643   -0.5456 H   0  0  0  0  0  0
   -1.6225    7.3455    1.6222 H   0  0  0  0  0  0
   -3.3453    7.3630    1.8861 H   0  0  0  0  0  0
   -3.5861    5.0956    1.0538 H   0  0  0  0  0  0
   -2.3352    5.1011    2.2810 H   0  0  0  0  0  0
    4.3616   -1.3838   -1.4297 N   0  0  0  0  0  0
    3.4545   -0.6410   -0.7319 C   0  0  0  0  0  0
    3.6041    0.4157    0.1510 C   0  0  0  0  0  0
    2.3270    0.8154    0.5591 C   0  0  0  0  0  0
    1.3888    0.0136   -0.0825 C   0  0  0  0  0  0
    2.1072   -0.8584   -0.8657 N   0  0  0  0  0  0
    1.6982   -1.5653   -1.4591 H   0  0  0  0  0  0
    5.3156   -1.0741   -1.5475 H   0  0  0  0  0  0
    4.0897   -2.2136   -1.9370 H   0  0  0  0  0  0
    4.5390    0.8525    0.4698 H   0  0  0  0  0  0
    2.1069    1.6147    1.2513 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 41  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 38 45  1  0  0  0
 39 40  2  0  0  0
 39 46  1  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
M  END
> <s_m_entry_id>
7359

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34123.4680706318

> <r_psp_Prime_Solv_GB>
-5181.2812472387

> <r_psp_Prime_Coulomb>
-26481.6131677798

> <r_psp_Prime_vdW>
-4058.50593549451

> <r_psp_Prime_Covalent>
4418.36486439622

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2174.05970227631

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.120348251209

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.383840678999

> <r_psp_Prime_Bond_SGB>
49994.6252635347

> <r_psp_Prime_Angle_Covalent>
2223.65771652218

> <r_psp_Prime_Angle_SGB>
-21660.7965037221

> <r_psp_Prime_Torsion_Covalent>
1727.32330719504

> <r_psp_Prime_NB14_LJ>
4236.44982194609

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25536.7528453088

> <r_psp_Prime_NB14_SGB>
-15615.5693733604

> <r_psp_Prime_NBShort_LJ>
-7880.35500759426

> <r_psp_Prime_NBShort_Lipo>
-2174.05970227631

> <r_psp_Prime_NBShort_Elec>
-53036.4289310658

> <r_psp_Prime_NBShort_SGB>
18017.6675186552

> <r_psp_Prime_NBLong_LJ>
-414.600749846341

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.06291797725

> <r_psp_Prime_NBLong_SGB>
-1157.29544070338

> <r_psp_Prime_Self_SGB>
-34759.9127116427

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
283

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKFtuSF0zKVtjSF1bY0hdYzNbTkgyXSljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0027

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0027

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
31.906806

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,49781622-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1430

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.15886643888561

> <r_i_glide_ligand_efficiency>
-0.339952768286901

> <r_i_glide_ligand_efficiency_sa>
-0.9805934669344

> <r_i_glide_ligand_efficiency_ln>
-1.95279112481089

> <r_i_glide_gscore>
-8.15886643888561

> <r_i_glide_evdw>
-42.4618339538574

> <r_i_glide_ecoul>
-0.812395513057709

> <r_i_glide_energy>
-43.2742294669151

> <r_i_glide_einternal>
1.94499361515045

> <r_i_glide_emodel>
-61.9925651070613

> <i_i_glide_confnum>
31

> <i_i_glide_posenum>
10

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
49781622

> <s_rge_R1_s_m_title>
49781622

> <s_rge_R1_s_m_entry_id>
17162

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.607

> <s_rge_R1_s_m_smiles>
[*]c1ccc(N)[nH]1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
483

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
607

> <r_rge_R1_r_sd_MW>
82.1038

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
41.81

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.066

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Nc1ccc[nH]1

> <i_rge_R1_i_sd_canvasUID>
549

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Nc1ccc[nH]1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
d2ab7e33e85bfe398f5299595af002618fc6be201f4d3e87f0253c78

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-35.2968031939308

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-7.37420483454844

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.08086613906198

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0227431680283416

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.3065089994948

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
37.6249187719632

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.2991311028018

> <r_psp_Lig_Strain_Energy>
2.72696394730434

> <r_psp_Lig_Strain_Coulomb>
-2.28769434374341

> <r_psp_Lig_Strain_Covalent>
2.08106700717588

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0141489687731573

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
1.45775957311102

> <r_psp_Lig_Strain_vdW>
1.489980679534

> <r_psp_Ligand_Energy>
7.07977329588547

> <r_psp_Ligand_Coulomb>
-15.3231490022309

> <r_psp_Ligand_Covalent>
25.8774724357505

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.22856093933288

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.3543856480787

> <r_psp_Ligand_vdW>
10.1083964497775

> <r_psp_Complex_Energy>
-34123.4680706318

> <r_psp_Complex_Coulomb>
-26481.6131677798

> <r_psp_Complex_Covalent>
4418.36486439622

> <r_psp_Complex_Hbond>
-550.120348251209

> <r_psp_Complex_Lipo>
-2174.05970227631

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5181.2812472387

> <r_psp_Complex_vdW>
-4058.50593549451

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-38.0237671411815

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.08651049084438

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0227431680281143

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.2923600307167

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
36.1671591988543

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.7891117823401

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.47070013308045

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.20605019962068

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.44814466906745

> <r_i_glide_lipo>
-4.59440663482081

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.03911880392348

> <r_i_glide_erotb>
0.719610024510208

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1652

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   322.409

> <r_qp_dipole>
     5.310

> <r_qp_SASA>
   625.136

> <r_qp_FOSA>
   237.398

> <r_qp_FISA>
   123.511

> <r_qp_PISA>
   264.226

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1072.198

> <r_qp_donorHB>
     5.000

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0262984

> <r_qp_ACxDN^.5/SA>
   0.0107308

> <r_qp_glob>
   0.8104148

> <r_qp_QPpolrz>
    37.352

> <r_qp_QPlogPC16>
    12.006

> <r_qp_QPlogPoct>
    21.467

> <r_qp_QPlogPw>
    13.477

> <r_qp_QPlogPo/w>
     3.260

> <r_qp_QPlogS>
    -5.069

> <r_qp_CIQPlogS>
    -4.818

> <r_qp_QPlogHERG>
    -5.860

> <r_qp_QPPCaco>
   667.798

> <r_qp_QPlogBB>
    -0.871

> <r_qp_QPPMDCK>
   319.751

> <r_qp_QPlogKp>
    -2.577

> <r_qp_IP(eV)>
     7.195

> <r_qp_EA(eV)>
     0.409

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.342

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    96.591

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    85.228

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00728533053348092

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,49781622
                    3D
 Structure written by MMmdl.
 46 49  0  0  1  0            999 V2000
   -3.4182   -1.6795   -0.5232 C   0  0  0  0  0  0
   -2.3471   -0.7880   -0.3959 C   0  0  0  0  0  0
   -1.0020   -1.2207   -0.2096 C   0  0  0  0  0  0
   -0.7594   -2.6054   -0.1247 C   0  0  0  0  0  0
   -1.8232   -3.4964   -0.2507 C   0  0  0  0  0  0
   -3.1224   -3.0399   -0.4490 C   0  0  0  0  0  0
   -0.1800   -0.0311   -0.1374 C   0  0  0  0  0  0
   -1.0373    1.0706   -0.2361 C   0  0  0  0  0  0
   -2.3188    0.5865   -0.4043 N   0  0  0  0  0  0
   -0.7108    2.4856   -0.1876 C   0  0  0  0  0  0
   -1.7548    3.3242   -0.3527 N   0  0  0  0  0  0
    0.4471    2.8715   -0.0185 O   0  0  0  0  0  0
   -1.6926    4.7870   -0.3317 C   0  0  0  0  0  0
   -2.9132    5.4513   -1.0143 C   0  0  0  0  0  0
   -2.8816    6.9920   -0.9796 C   0  0  0  0  0  0
   -2.6453    7.5377    0.4379 C   0  0  0  0  0  0
   -1.3636    6.9522    1.0518 C   0  0  0  0  0  0
   -1.3646    5.4107    1.0517 C   0  0  0  0  0  0
   -4.4330   -1.3388   -0.6668 H   0  0  0  0  0  0
    0.2378   -2.9854    0.0387 H   0  0  0  0  0  0
   -1.6371   -4.5587   -0.1911 H   0  0  0  0  0  0
   -3.9232   -3.7591   -0.5409 H   0  0  0  0  0  0
   -3.1115    1.2030   -0.5080 H   0  0  0  0  0  0
   -2.6804    2.9271   -0.4120 H   0  0  0  0  0  0
   -0.8499    5.0625   -0.9715 H   0  0  0  0  0  0
   -2.9942    5.1168   -2.0498 H   0  0  0  0  0  0
   -3.8221    5.1265   -0.5050 H   0  0  0  0  0  0
   -2.0922    7.3516   -1.6417 H   0  0  0  0  0  0
   -3.8155    7.3902   -1.3789 H   0  0  0  0  0  0
   -2.5815    8.6262    0.4114 H   0  0  0  0  0  0
   -3.5004    7.2967    1.0717 H   0  0  0  0  0  0
   -0.4992    7.3115    0.4913 H   0  0  0  0  0  0
   -1.2375    7.3218    2.0702 H   0  0  0  0  0  0
   -2.1110    5.0761    1.7740 H   0  0  0  0  0  0
   -0.3975    5.0568    1.4112 H   0  0  0  0  0  0
    1.1896   -0.0290    0.0294 N   0  0  0  0  0  0
    2.0714   -0.8814   -0.5879 C   0  0  0  0  0  0
    1.9758   -1.7299   -1.6895 C   0  0  0  0  0  0
    3.2134   -2.3569   -1.8727 C   0  0  0  0  0  0
    4.0647   -1.8801   -0.8903 C   0  0  0  0  0  0
    3.3602   -0.9848   -0.1272 N   0  0  0  0  0  0
    3.7323   -0.4788    0.6635 H   0  0  0  0  0  0
    1.5887    0.7606    0.5170 H   0  0  0  0  0  0
    1.0970   -1.8796   -2.2993 H   0  0  0  0  0  0
    3.4599   -3.0749   -2.6411 H   0  0  0  0  0  0
    5.1001   -2.0932   -0.6692 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 41  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 38 44  1  0  0  0
 39 40  2  0  0  0
 39 45  1  0  0  0
 40 41  1  0  0  0
 40 46  1  0  0  0
 41 42  1  0  0  0
M  END
> <s_m_entry_id>
7839

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34110.684342387

> <r_psp_Prime_Solv_GB>
-5188.0026700411

> <r_psp_Prime_Coulomb>
-26460.8917372165

> <r_psp_Prime_vdW>
-4062.00026861586

> <r_psp_Prime_Covalent>
4420.77119013579

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2174.17764365596

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.13067900575

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.632362389734

> <r_psp_Prime_Bond_SGB>
49975.4375192724

> <r_psp_Prime_Angle_Covalent>
2225.27240861756

> <r_psp_Prime_Angle_SGB>
-21648.9282986004

> <r_psp_Prime_Torsion_Covalent>
1727.86641912849

> <r_psp_Prime_NB14_LJ>
4236.80311887783

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25553.0313669279

> <r_psp_Prime_NB14_SGB>
-15624.2927335651

> <r_psp_Prime_NBShort_LJ>
-7884.1204101953

> <r_psp_Prime_NBShort_Lipo>
-2174.17764365596

> <r_psp_Prime_NBShort_Elec>
-53033.9834635513

> <r_psp_Prime_NBShort_SGB>
18020.060920288

> <r_psp_Prime_NBLong_LJ>
-414.682977298389

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1020.06035940686

> <r_psp_Prime_NBLong_SGB>
-1162.50813312089

> <r_psp_Prime_Self_SGB>
-34747.771944315

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
763

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W25IXTFbY0hdW2NIXVtjSF1jMVtOSF1jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
37.092597

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,49781622-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1427

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.1378953271237

> <r_i_glide_ligand_efficiency>
-0.339078971963488

> <r_i_glide_ligand_efficiency_sa>
-0.978073002193113

> <r_i_glide_ligand_efficiency_ln>
-1.94777177546465

> <r_i_glide_gscore>
-8.1378953271237

> <r_i_glide_evdw>
-46.6608581542969

> <r_i_glide_ecoul>
0.441086053848267

> <r_i_glide_energy>
-46.2197721004486

> <r_i_glide_einternal>
1.97620272636414

> <r_i_glide_emodel>
-68.307768699019

> <i_i_glide_confnum>
106

> <i_i_glide_posenum>
357

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
49781622

> <s_rge_R1_s_m_title>
49781622

> <s_rge_R1_s_m_entry_id>
17159

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.607

> <s_rge_R1_s_m_smiles>
[*]Nc1ccc[nH]1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
483

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
607

> <r_rge_R1_r_sd_MW>
82.1038

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
41.81

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.066

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Nc1ccc[nH]1

> <i_rge_R1_i_sd_canvasUID>
549

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Nc1ccc[nH]1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
ed0ec4edab17965b0b79ae28c63dd4085259d4f0dd2ca814f8d813ff

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-36.824402196944

> <r_psp_MMGBSA_dG_Bind_Coulomb>
5.75951826533856

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.25638473117397

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0330739225694288

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.2666173963657

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.2568807874532

> <r_psp_MMGBSA_dG_Bind_vdW>
-50.7974946618688

> <r_psp_Lig_Strain_Energy>
2.31724273586462

> <r_psp_Lig_Strain_Coulomb>
-0.659815383123895

> <r_psp_Lig_Strain_Covalent>
2.25658559928669

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0628507856503691

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.308373011141214

> <r_psp_Lig_Strain_vdW>
0.965994745192658

> <r_psp_Ligand_Energy>
21.3911005437512

> <r_psp_Ligand_Coulomb>
-7.7354415388713

> <r_psp_Ligand_Covalent>
28.1082795832031

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.3863939221176

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.70777046596316

> <r_psp_Ligand_vdW>
12.1124268875002

> <r_psp_Complex_Energy>
-34110.684342387

> <r_psp_Complex_Coulomb>
-26460.8917372165

> <r_psp_Complex_Covalent>
4420.77119013579

> <r_psp_Complex_Hbond>
-550.13067900575

> <r_psp_Complex_Lipo>
-2174.17764365596

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.0026700411

> <r_psp_Complex_vdW>
-4062.00026861586

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-39.1416449327517

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
6.41933364842043

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0330739225692014

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.3294681820112

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.5652537985961

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-51.7634894070661

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.53435009153933

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.301525137309

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.81376920743917

> <r_i_glide_lipo>
-4.68819272306205

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.08233513506181

> <r_i_glide_erotb>
0.89951253063776

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1686

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   322.409

> <r_qp_dipole>
     5.528

> <r_qp_SASA>
   631.844

> <r_qp_FOSA>
   238.331

> <r_qp_FISA>
    96.464

> <r_qp_PISA>
   297.048

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1080.565

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     2.000

> <r_qp_dip^2/V>
   0.0282763

> <r_qp_ACxDN^.5/SA>
   0.0054825

> <r_qp_glob>
   0.8059765

> <r_qp_QPpolrz>
    37.359

> <r_qp_QPlogPC16>
    11.674

> <r_qp_QPlogPoct>
    17.918

> <r_qp_QPlogPw>
     9.398

> <r_qp_QPlogPo/w>
     4.394

> <r_qp_QPlogS>
    -5.835

> <r_qp_CIQPlogS>
    -5.447

> <r_qp_QPlogHERG>
    -6.088

> <r_qp_QPPCaco>
  1205.389

> <r_qp_QPlogBB>
    -0.668

> <r_qp_QPPMDCK>
   605.395

> <r_qp_QPlogKp>
    -1.867

> <r_qp_IP(eV)>
     7.288

> <r_qp_EA(eV)>
     0.379

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.733

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    74.291

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00639794015294333

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,49781622
                    3D
 Structure written by MMmdl.
 46 49  0  0  1  0            999 V2000
   -3.3039    1.7150   -0.2405 C   0  0  0  0  0  0
   -2.2467    0.8041   -0.1360 C   0  0  0  0  0  0
   -0.8832    1.2119   -0.0931 C   0  0  0  0  0  0
   -0.5967    2.5869   -0.1667 C   0  0  0  0  0  0
   -1.6463    3.4974   -0.2732 C   0  0  0  0  0  0
   -2.9695    3.0673   -0.3087 C   0  0  0  0  0  0
   -0.0792    0.0202    0.0183 C   0  0  0  0  0  0
   -0.9606   -1.0701    0.0184 C   0  0  0  0  0  0
   -2.2443   -0.5681   -0.0527 N   0  0  0  0  0  0
   -0.6764   -2.4827    0.1775 C   0  0  0  0  0  0
   -1.6391   -3.3084   -0.2814 N   0  0  0  0  0  0
    0.3773   -2.8766    0.6793 O   0  0  0  0  0  0
   -1.6082   -4.7718   -0.2389 C   0  0  0  0  0  0
   -1.7024   -5.3910    1.1815 C   0  0  0  0  0  0
   -1.7164   -6.9324    1.1838 C   0  0  0  0  0  0
   -2.7719   -7.5090    0.2263 C   0  0  0  0  0  0
   -2.5857   -6.9663   -1.1996 C   0  0  0  0  0  0
   -2.5885   -5.4256   -1.2428 C   0  0  0  0  0  0
   -4.3352    1.3951   -0.2702 H   0  0  0  0  0  0
    0.4235    2.9405   -0.1440 H   0  0  0  0  0  0
   -1.4297    4.5542   -0.3299 H   0  0  0  0  0  0
   -3.7581    3.8008   -0.3923 H   0  0  0  0  0  0
   -3.0532   -1.1721   -0.0394 H   0  0  0  0  0  0
   -2.4954   -2.8974   -0.6223 H   0  0  0  0  0  0
   -0.6202   -5.0610   -0.6066 H   0  0  0  0  0  0
   -0.8782   -5.0442    1.8060 H   0  0  0  0  0  0
   -2.6228   -5.0463    1.6552 H   0  0  0  0  0  0
   -0.7302   -7.3014    0.8976 H   0  0  0  0  0  0
   -1.8942   -7.2990    2.1955 H   0  0  0  0  0  0
   -2.7129   -8.5981    0.2201 H   0  0  0  0  0  0
   -3.7709   -7.2589    0.5870 H   0  0  0  0  0  0
   -1.6437   -7.3372   -1.6071 H   0  0  0  0  0  0
   -3.3701   -7.3558   -1.8498 H   0  0  0  0  0  0
   -3.6014   -5.0888   -1.0157 H   0  0  0  0  0  0
   -2.3652   -5.0942   -2.2581 H   0  0  0  0  0  0
    1.9197    1.6263    1.9530 N   0  0  0  0  0  0
    2.2013    0.7312    0.9601 C   0  0  0  0  0  0
    1.3827   -0.0013    0.0963 C   0  0  0  0  0  0
    2.2384   -0.7706   -0.7107 C   0  0  0  0  0  0
    3.5453   -0.5076   -0.3394 C   0  0  0  0  0  0
    3.5041    0.4073    0.6775 N   0  0  0  0  0  0
    4.3110    0.7863    1.1514 H   0  0  0  0  0  0
    0.9680    1.8714    2.1860 H   0  0  0  0  0  0
    2.6487    2.0698    2.4929 H   0  0  0  0  0  0
    1.9287   -1.4528   -1.4889 H   0  0  0  0  0  0
    4.4893   -0.8859   -0.7030 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 41  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 39 45  1  0  0  0
 40 41  1  0  0  0
 40 46  1  0  0  0
 41 42  1  0  0  0
M  END
> <s_m_entry_id>
7339

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34118.6459114465

> <r_psp_Prime_Solv_GB>
-5182.30074533262

> <r_psp_Prime_Coulomb>
-26476.9819167772

> <r_psp_Prime_vdW>
-4062.83374060599

> <r_psp_Prime_Covalent>
4423.57335240345

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2172.94377618201

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.906550964571

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.347418744848

> <r_psp_Prime_Bond_SGB>
49996.5413157105

> <r_psp_Prime_Angle_Covalent>
2224.3603701298

> <r_psp_Prime_Angle_SGB>
-21656.8532492295

> <r_psp_Prime_Torsion_Covalent>
1731.8655635288

> <r_psp_Prime_NB14_LJ>
4236.70254581831

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25598.9781159383

> <r_psp_Prime_NB14_SGB>
-15639.9923768257

> <r_psp_Prime_NBShort_LJ>
-7884.44386509265

> <r_psp_Prime_NBShort_Lipo>
-2172.94377618201

> <r_psp_Prime_NBShort_Elec>
-53094.3016365169

> <r_psp_Prime_NBShort_SGB>
18037.4205512681

> <r_psp_Prime_NBLong_LJ>
-415.092421331655

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.34160380142

> <r_psp_Prime_NBLong_SGB>
-1157.96517533767

> <r_psp_Prime_Self_SGB>
-34761.4518109184

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
263

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKGMzW05IMl0pW2NIXVtjSF1bbkhdMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0021

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0021

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.381536

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,49781622-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1428

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.81981054421909

> <r_i_glide_ligand_efficiency>
-0.367492106009129

> <r_i_glide_ligand_efficiency_sa>
-1.06003066284312

> <r_i_glide_ligand_efficiency_ln>
-2.11098537796594

> <r_i_glide_gscore>
-8.81981054421909

> <r_i_glide_evdw>
-45.6845359802246

> <r_i_glide_ecoul>
-2.74539089202881

> <r_i_glide_energy>
-48.4299268722534

> <r_i_glide_einternal>
4.97979116439819

> <r_i_glide_emodel>
-68.6651524150783

> <i_i_glide_confnum>
57

> <i_i_glide_posenum>
375

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
49781622

> <s_rge_R1_s_m_title>
49781622

> <s_rge_R1_s_m_entry_id>
17160

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.607

> <s_rge_R1_s_m_smiles>
[*]c1c(N)[nH]cc1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
483

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
607

> <r_rge_R1_r_sd_MW>
82.1038

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
41.81

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.066

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Nc1ccc[nH]1

> <i_rge_R1_i_sd_canvasUID>
549

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Nc1ccc[nH]1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
5f218f3529ada99bd60e10b50e9586ccc2c6b4eeb24fdb9fba771857

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-38.1536844938746

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.86893104857154

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.24478023325446

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.808945881390059

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.0179653743153

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
35.2071673994815

> <r_psp_MMGBSA_dG_Bind_vdW>
-49.909789822228

> <r_psp_Lig_Strain_Energy>
6.00263312066076

> <r_psp_Lig_Strain_Coulomb>
1.53927667345076

> <r_psp_Lig_Strain_Covalent>
5.24498110136814

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0108131665905014

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.618482074743127

> <r_psp_Lig_Strain_vdW>
-0.173955746005483

> <r_psp_Ligand_Energy>
14.7588137811383

> <r_psp_Ligand_Coulomb>
-11.1971717856452

> <r_psp_Ligand_Covalent>
27.9220463487877

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.40117847021245

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.9561323695162

> <r_psp_Ligand_vdW>
10.3912500577246

> <r_psp_Complex_Energy>
-34118.6459114465

> <r_psp_Complex_Coulomb>
-26476.9819167772

> <r_psp_Complex_Covalent>
4423.57335240345

> <r_psp_Complex_Hbond>
-550.906550964571

> <r_psp_Complex_Lipo>
-2172.94377618201

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5182.30074533262

> <r_psp_Complex_vdW>
-4062.83374060599

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-44.1563176144846

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-8.4082077220628

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.808945881389832

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.0287785409009

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
35.8256494742263

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.7358340762271

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.58973685391144

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.38460528086716

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.13192745788467

> <r_i_glide_lipo>
-4.29119602881556

> <r_i_glide_hbond>
-0.32

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.23218910709819

> <r_i_glide_erotb>
0.719610024510208

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
537

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   322.409

> <r_qp_dipole>
     3.757

> <r_qp_SASA>
   619.196

> <r_qp_FOSA>
   239.755

> <r_qp_FISA>
   123.466

> <r_qp_PISA>
   255.974

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1065.669

> <r_qp_donorHB>
     5.000

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0132459

> <r_qp_ACxDN^.5/SA>
   0.0108337

> <r_qp_glob>
   0.8148645

> <r_qp_QPpolrz>
    37.012

> <r_qp_QPlogPC16>
    11.886

> <r_qp_QPlogPoct>
    21.171

> <r_qp_QPlogPw>
    13.407

> <r_qp_QPlogPo/w>
     3.213

> <r_qp_QPlogS>
    -4.967

> <r_qp_CIQPlogS>
    -4.818

> <r_qp_QPlogHERG>
    -5.748

> <r_qp_QPPCaco>
   668.447

> <r_qp_QPlogBB>
    -0.857

> <r_qp_QPPMDCK>
   320.087

> <r_qp_QPlogKp>
    -2.605

> <r_qp_IP(eV)>
     7.251

> <r_qp_EA(eV)>
     0.195

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.327

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    96.321

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    85.638

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00863921712325495

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,49781622
                    3D
 Structure written by MMmdl.
 46 49  0  0  1  0            999 V2000
   -3.2799   -1.6946    0.1486 C   0  0  0  0  0  0
   -2.2240   -0.7788    0.0793 C   0  0  0  0  0  0
   -0.8589   -1.1818    0.0465 C   0  0  0  0  0  0
   -0.5695   -2.5577    0.0915 C   0  0  0  0  0  0
   -1.6180   -3.4732    0.1619 C   0  0  0  0  0  0
   -2.9428   -3.0472    0.1892 C   0  0  0  0  0  0
   -0.0562    0.0141   -0.0268 C   0  0  0  0  0  0
   -0.9417    1.1019   -0.0233 C   0  0  0  0  0  0
   -2.2245    0.5948    0.0243 N   0  0  0  0  0  0
   -0.6643    2.5179   -0.1642 C   0  0  0  0  0  0
   -1.6333    3.3338    0.2992 N   0  0  0  0  0  0
    0.3871    2.9239   -0.6612 O   0  0  0  0  0  0
   -1.6127    4.7976    0.2594 C   0  0  0  0  0  0
   -1.7202    5.4165   -1.1606 C   0  0  0  0  0  0
   -1.7492    6.9576   -1.1639 C   0  0  0  0  0  0
   -2.8032    7.5246   -0.1995 C   0  0  0  0  0  0
   -2.6024    6.9838    1.2252 C   0  0  0  0  0  0
   -2.5930    5.4429    1.2687 C   0  0  0  0  0  0
   -4.3123   -1.3781    0.1709 H   0  0  0  0  0  0
    0.4517   -2.9087    0.0746 H   0  0  0  0  0  0
   -1.3992   -4.5305    0.1960 H   0  0  0  0  0  0
   -3.7306   -3.7844    0.2431 H   0  0  0  0  0  0
   -3.0352    1.1963    0.0086 H   0  0  0  0  0  0
   -2.4875    2.9156    0.6369 H   0  0  0  0  0  0
   -0.6253    5.0948    0.6226 H   0  0  0  0  0  0
   -0.8958    5.0776   -1.7894 H   0  0  0  0  0  0
   -2.6397    5.0628   -1.6297 H   0  0  0  0  0  0
   -0.7646    7.3364   -0.8854 H   0  0  0  0  0  0
   -1.9373    7.3219   -2.1745 H   0  0  0  0  0  0
   -2.7538    8.6142   -0.1943 H   0  0  0  0  0  0
   -3.8023    7.2655   -0.5535 H   0  0  0  0  0  0
   -1.6604    7.3620    1.6257 H   0  0  0  0  0  0
   -3.3850    7.3678    1.8805 H   0  0  0  0  0  0
   -3.6043    5.0979    1.0469 H   0  0  0  0  0  0
   -2.3620    5.1129    2.2827 H   0  0  0  0  0  0
    4.7172   -0.9804   -1.1366 N   0  0  0  0  0  0
    3.5527   -0.4681   -0.6439 C   0  0  0  0  0  0
    2.2238   -0.7981   -0.8697 C   0  0  0  0  0  0
    1.4037    0.0322   -0.0872 C   0  0  0  0  0  0
    2.2686    0.8526    0.6283 C   0  0  0  0  0  0
    3.5575    0.5397    0.2839 N   0  0  0  0  0  0
    4.3847    0.9838    0.6554 H   0  0  0  0  0  0
    4.7456   -1.8847   -1.5855 H   0  0  0  0  0  0
    5.6042   -0.5216   -0.9868 H   0  0  0  0  0  0
    1.8770   -1.5669   -1.5444 H   0  0  0  0  0  0
    2.0752    1.6319    1.3506 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 41  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 38 45  1  0  0  0
 39 40  2  0  0  0
 40 41  1  0  0  0
 40 46  1  0  0  0
 41 42  1  0  0  0
M  END
> <s_m_entry_id>
7291

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34143.1116179195

> <r_psp_Prime_Solv_GB>
-5183.6003339239

> <r_psp_Prime_Coulomb>
-26499.0258457336

> <r_psp_Prime_vdW>
-4061.39402209139

> <r_psp_Prime_Covalent>
4421.87847063728

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.7242004961

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.993152324233

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.751792975799

> <r_psp_Prime_Bond_SGB>
49986.2343281854

> <r_psp_Prime_Angle_Covalent>
2225.26141293956

> <r_psp_Prime_Angle_SGB>
-21660.0916958632

> <r_psp_Prime_Torsion_Covalent>
1728.86526472193

> <r_psp_Prime_NB14_LJ>
4236.70218837114

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25522.5811873374

> <r_psp_Prime_NB14_SGB>
-15614.1754722161

> <r_psp_Prime_NBShort_LJ>
-7883.2407257394

> <r_psp_Prime_NBShort_Lipo>
-2173.7242004961

> <r_psp_Prime_NBShort_Elec>
-53038.9900076669

> <r_psp_Prime_NBShort_SGB>
18016.3878030254

> <r_psp_Prime_NBLong_LJ>
-414.855484723124

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.38297459595

> <r_psp_Prime_NBLong_SGB>
-1159.00259040953

> <r_psp_Prime_Self_SGB>
-34752.9527066459

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
215

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKFtjSF1bbkhdMylbY0hdYzNbTkgyXSljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0023

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0023

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
32.756934

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,49781622-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1429

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.83977780874149

> <r_i_glide_ligand_efficiency>
-0.368324075364229

> <r_i_glide_ligand_efficiency_sa>
-1.06243047773038

> <r_i_glide_ligand_efficiency_ln>
-2.11576446060421

> <r_i_glide_gscore>
-8.83977780874149

> <r_i_glide_evdw>
-44.201057434082

> <r_i_glide_ecoul>
-1.42205989360809

> <r_i_glide_energy>
-45.6231173276901

> <r_i_glide_einternal>
1.95025551319122

> <r_i_glide_emodel>
-65.9000025676979

> <i_i_glide_confnum>
70

> <i_i_glide_posenum>
311

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
49781622

> <s_rge_R1_s_m_title>
49781622

> <s_rge_R1_s_m_entry_id>
17161

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.607

> <s_rge_R1_s_m_smiles>
[*]c1cc(N)[nH]c1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
483

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
607

> <r_rge_R1_r_sd_MW>
82.1038

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
41.81

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.066

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Nc1ccc[nH]1

> <i_rge_R1_i_sd_canvasUID>
549

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Nc1ccc[nH]1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
161753a844bdaba4e2f986d7bd7d9f492b2fa64a33f792bc6cc5cfe1

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-42.3483085813714

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-12.3842364443444

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.29277357304272

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.895547241052213

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.8016985409677

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
35.8568307004052

> <r_psp_MMGBSA_dG_Bind_vdW>
-48.4164306283615

> <r_psp_Lig_Strain_Energy>
5.12647264737384

> <r_psp_Lig_Strain_Coulomb>
-4.71016547531339

> <r_psp_Lig_Strain_Covalent>
5.29297444115502

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.071136981581462

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
2.19397117994845

> <r_psp_Lig_Strain_vdW>
2.27855552000234

> <r_psp_Ligand_Energy>
-5.51226860428878

> <r_psp_Ligand_Coulomb>
-27.7257953462093

> <r_psp_Ligand_Covalent>
26.1791712428291

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.39786961765356

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.9053842617153

> <r_psp_Ligand_vdW>
10.3376093784603

> <r_psp_Complex_Energy>
-34143.1116179195

> <r_psp_Complex_Coulomb>
-26499.0258457336

> <r_psp_Complex_Covalent>
4421.87847063728

> <r_psp_Complex_Hbond>
-550.993152324233

> <r_psp_Complex_Lipo>
-2173.7242004961

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5183.6003339239

> <r_psp_Complex_vdW>
-4061.39402209139

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-47.4747812286951

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-7.67407096907118

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.895547241051986

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.8728355225444

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
33.6628595204593

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.6949861483681

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.76451285755714

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.64676928633571

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.1358934807799

> <r_i_glide_lipo>
-4.80787661718853

> <r_i_glide_hbond>
-0.0909548666517034

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.23719449366614

> <r_i_glide_erotb>
0.719610024510208

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
507

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   322.409

> <r_qp_dipole>
     2.716

> <r_qp_SASA>
   622.674

> <r_qp_FOSA>
   239.631

> <r_qp_FISA>
   141.503

> <r_qp_PISA>
   241.541

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1068.508

> <r_qp_donorHB>
     5.000

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0069016

> <r_qp_ACxDN^.5/SA>
   0.0107732

> <r_qp_glob>
   0.8117509

> <r_qp_QPpolrz>
    36.988

> <r_qp_QPlogPC16>
    11.937

> <r_qp_QPlogPoct>
    21.130

> <r_qp_QPlogPw>
    13.440

> <r_qp_QPlogPo/w>
     3.087

> <r_qp_QPlogS>
    -5.027

> <r_qp_CIQPlogS>
    -4.818

> <r_qp_QPlogHERG>
    -5.730

> <r_qp_QPPCaco>
   450.846

> <r_qp_QPlogBB>
    -1.049

> <r_qp_QPPMDCK>
   209.120

> <r_qp_QPlogKp>
    -2.988

> <r_qp_IP(eV)>
     7.321

> <r_qp_EA(eV)>
     0.167

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.333

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    92.522

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    87.266

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00311420657744255

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,49823427
                    3D
 Structure written by MMmdl.
 45 48  0  0  1  0            999 V2000
   -3.3333    1.7439    0.1718 C   0  0  0  0  0  0
   -2.1901    0.9416    0.0821 C   0  0  0  0  0  0
   -2.2506   -0.4802    0.0353 C   0  0  0  0  0  0
   -3.5156   -1.0937    0.0915 C   0  0  0  0  0  0
   -4.6566   -0.2988    0.1829 C   0  0  0  0  0  0
   -4.5637    1.0894    0.2205 C   0  0  0  0  0  0
   -0.8961   -0.9711   -0.0597 C   0  0  0  0  0  0
   -0.0575    0.1539   -0.0506 C   0  0  0  0  0  0
   -0.8587    1.2753    0.0174 N   0  0  0  0  0  0
    1.3808    0.2302   -0.2098 C   0  0  0  0  0  0
    1.9462    1.3506    0.2841 N   0  0  0  0  0  0
    2.0190   -0.6770   -0.7453 O   0  0  0  0  0  0
    3.3714    1.6838    0.2390 C   0  0  0  0  0  0
    3.9290    1.9871   -1.1778 C   0  0  0  0  0  0
    5.4170    2.3891   -1.1858 C   0  0  0  0  0  0
    5.7246    3.5135   -0.1839 C   0  0  0  0  0  0
    5.2670    3.1360    1.2341 C   0  0  0  0  0  0
    3.7745    2.7539    1.2826 C   0  0  0  0  0  0
   -3.2757    2.8220    0.2034 H   0  0  0  0  0  0
   -3.6107   -2.1691    0.0675 H   0  0  0  0  0  0
   -5.6292   -0.7670    0.2261 H   0  0  0  0  0  0
   -5.4691    1.6747    0.2905 H   0  0  0  0  0  0
   -0.4710    2.2074    0.0081 H   0  0  0  0  0  0
    1.3396    2.0667    0.6549 H   0  0  0  0  0  0
    3.9018    0.7847    0.5638 H   0  0  0  0  0  0
    3.7913    1.1275   -1.8350 H   0  0  0  0  0  0
    3.3577    2.8098   -1.6111 H   0  0  0  0  0  0
    6.0275    1.5164   -0.9478 H   0  0  0  0  0  0
    5.7106    2.6976   -2.1900 H   0  0  0  0  0  0
    6.7937    3.7295   -0.1844 H   0  0  0  0  0  0
    5.2270    4.4323   -0.4987 H   0  0  0  0  0  0
    5.8655    2.2985    1.5959 H   0  0  0  0  0  0
    5.4600    3.9632    1.9185 H   0  0  0  0  0  0
    3.1933    3.6596    1.1007 H   0  0  0  0  0  0
    3.5232    2.4130    2.2881 H   0  0  0  0  0  0
   -0.5148   -2.4151   -0.1406 C   0  0  0  0  0  0
   -1.1806   -3.2773   -1.0213 C   0  0  0  0  0  0
   -0.8194   -4.6257   -1.0489 C   0  0  0  0  0  0
    0.1474   -5.1474   -0.2521 N   0  0  0  0  0  0
    0.7784   -4.3062    0.6060 C   0  0  0  0  0  0
    0.4756   -2.9464    0.6960 C   0  0  0  0  0  0
   -1.9569   -2.9113   -1.6772 H   0  0  0  0  0  0
   -1.3111   -5.3126   -1.7216 H   0  0  0  0  0  0
    1.5403   -4.7423    1.2350 H   0  0  0  0  0  0
    1.0009   -2.3202    1.4024 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 41  1  0  0  0
 36 37  2  0  0  0
 37 38  1  0  0  0
 37 42  1  0  0  0
 38 39  2  0  0  0
 38 43  1  0  0  0
 39 40  1  0  0  0
 40 41  2  0  0  0
 40 44  1  0  0  0
 41 45  1  0  0  0
M  END
> <s_m_entry_id>
7637

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34111.0878554439

> <r_psp_Prime_Solv_GB>
-5195.80376186971

> <r_psp_Prime_Coulomb>
-26474.5935833738

> <r_psp_Prime_vdW>
-4032.57051909026

> <r_psp_Prime_Covalent>
4420.03516413487

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.82609580946

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.098431823446

> <r_psp_Prime_Packing>
-58.822736051701

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.437389626955

> <r_psp_Prime_Bond_SGB>
49971.1908448789

> <r_psp_Prime_Angle_Covalent>
2225.35356179963

> <r_psp_Prime_Angle_SGB>
-21655.2213527506

> <r_psp_Prime_Torsion_Covalent>
1727.24421270829

> <r_psp_Prime_NB14_LJ>
4248.29066707014

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25559.8831825002

> <r_psp_Prime_NB14_SGB>
-15624.0763260934

> <r_psp_Prime_NBShort_LJ>
-7865.96085077599

> <r_psp_Prime_NBShort_Lipo>
-2178.82609580946

> <r_psp_Prime_NBShort_Elec>
-53050.0997437757

> <r_psp_Prime_NBShort_SGB>
18021.7337993471

> <r_psp_Prime_NBLong_LJ>
-414.900335384401

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1015.62297790162

> <r_psp_Prime_NBLong_SGB>
-1168.94230638798

> <r_psp_Prime_Self_SGB>
-34740.4884208639

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
561

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdbltjSF1bY0hdYzEtYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0047

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0047

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
42.370296

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,49823427-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1432

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.33357607378328

> <r_i_glide_ligand_efficiency>
-0.347232336407637

> <r_i_glide_ligand_efficiency_sa>
-1.00159137490047

> <r_i_glide_ligand_efficiency_ln>
-1.99460715734466

> <r_i_glide_gscore>
-8.33357607378328

> <r_i_glide_evdw>
-32.5274772644043

> <r_i_glide_ecoul>
0.288464218378067

> <r_i_glide_energy>
-32.2390130460262

> <r_i_glide_einternal>
4.7180814743042

> <r_i_glide_emodel>
-37.992756541673

> <i_i_glide_confnum>
47

> <i_i_glide_posenum>
44

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
49823427

> <s_rge_R1_s_m_title>
49823427

> <s_rge_R1_s_m_entry_id>
17164

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.608

> <s_rge_R1_s_m_smiles>
[*]c1ccncc1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
484

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
608

> <r_rge_R1_r_sd_MW>
79.0999

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
12.89

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.6794

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
c1ccncc1

> <i_rge_R1_i_sd_canvasUID>
550

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
c1ccncc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
e959f87b5d7414f79a10b58ae746297a36604774ae9000edb5e66e4f

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-34.9726560324416

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-2.93099801096105

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.86020718212148

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.000826740265210901

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.8882430307053

> <r_psp_MMGBSA_dG_Bind_Packing>
-2.97809362449215

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
21.3257296994389

> <r_psp_MMGBSA_dG_Bind_vdW>
-30.3604315074913

> <r_psp_Lig_Strain_Energy>
9.77242909747245

> <r_psp_Lig_Strain_Coulomb>
-0.426651304920938

> <r_psp_Lig_Strain_Covalent>
6.86040805023385

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.123939497568522

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.366594647201453

> <r_psp_Lig_Strain_vdW>
3.09601720252662

> <r_psp_Ligand_Energy>
19.1358413223459

> <r_psp_Ligand_Coulomb>
-12.7467714198843

> <r_psp_Ligand_Covalent>
22.7684311313426

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.4132204412775

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.5777112065583

> <r_psp_Ligand_vdW>
21.1051132587233

> <r_psp_Complex_Energy>
-34111.0878554439

> <r_psp_Complex_Coulomb>
-26474.5935833738

> <r_psp_Complex_Covalent>
4420.03516413487

> <r_psp_Complex_Hbond>
-550.098431823446

> <r_psp_Complex_Lipo>
-2178.82609580946

> <r_psp_Complex_Packing>
-58.822736051701

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5195.80376186971

> <r_psp_Complex_vdW>
-4032.57051909026

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-44.7450851298636

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-2.50434670607865

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.000826740264983528

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.7643035331321

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-2.9780936244922

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
20.9591350522396

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-33.4564487100229

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.45719400135173

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.1857910020276

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.37056137917905

> <r_i_glide_lipo>
-5.04880673708973

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.43324567681246

> <r_i_glide_erotb>
0.731580570582417

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1338

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   319.405

> <r_qp_dipole>
     8.981

> <r_qp_SASA>
   624.147

> <r_qp_FOSA>
   237.433

> <r_qp_FISA>
    73.760

> <r_qp_PISA>
   312.954

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1078.397

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0748011

> <r_qp_ACxDN^.5/SA>
   0.0090633

> <r_qp_glob>
   0.8148240

> <r_qp_QPpolrz>
    38.708

> <r_qp_QPlogPC16>
    11.381

> <r_qp_QPlogPoct>
    18.668

> <r_qp_QPlogPw>
    10.280

> <r_qp_QPlogPo/w>
     3.871

> <r_qp_QPlogS>
    -5.660

> <r_qp_CIQPlogS>
    -4.893

> <r_qp_QPlogHERG>
    -6.021

> <r_qp_QPPCaco>
  1978.929

> <r_qp_QPlogBB>
    -0.298

> <r_qp_QPPMDCK>
  1034.561

> <r_qp_QPlogKp>
    -1.584

> <r_qp_IP(eV)>
     8.527

> <r_qp_EA(eV)>
     0.691

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.617

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    60.111

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0155717643859474

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,49823427
                    3D
 Structure written by MMmdl.
 45 48  0  0  1  0            999 V2000
   -3.3572    1.7661    0.0297 C   0  0  0  0  0  0
   -2.2142    0.9613   -0.0335 C   0  0  0  0  0  0
   -2.2712   -0.4625   -0.0165 C   0  0  0  0  0  0
   -3.5368   -1.0709    0.0858 C   0  0  0  0  0  0
   -4.6776   -0.2733    0.1518 C   0  0  0  0  0  0
   -4.5863    1.1145    0.1216 C   0  0  0  0  0  0
   -0.9142   -0.9567   -0.0996 C   0  0  0  0  0  0
   -0.0833    0.1756   -0.1534 C   0  0  0  0  0  0
   -0.8852    1.2962   -0.1223 N   0  0  0  0  0  0
    1.3476    0.2617   -0.3499 C   0  0  0  0  0  0
    1.9319    1.3261    0.2359 N   0  0  0  0  0  0
    1.9619   -0.5898   -0.9941 O   0  0  0  0  0  0
    3.3591    1.6501    0.1880 C   0  0  0  0  0  0
    3.8752    2.1315   -1.1941 C   0  0  0  0  0  0
    5.3698    2.5096   -1.1987 C   0  0  0  0  0  0
    5.7306    3.4854   -0.0669 C   0  0  0  0  0  0
    5.3092    2.9299    1.3029 C   0  0  0  0  0  0
    3.8118    2.5672    1.3495 C   0  0  0  0  0  0
   -3.2999    2.8445    0.0116 H   0  0  0  0  0  0
   -3.6363   -2.1450    0.1222 H   0  0  0  0  0  0
   -5.6486   -0.7401    0.2302 H   0  0  0  0  0  0
   -5.4916    1.7015    0.1747 H   0  0  0  0  0  0
   -0.4996    2.2277   -0.1785 H   0  0  0  0  0  0
    1.3419    1.9997    0.7014 H   0  0  0  0  0  0
    3.8877    0.7112    0.3735 H   0  0  0  0  0  0
    3.7001    1.3688   -1.9539 H   0  0  0  0  0  0
    3.3051    3.0120   -1.4947 H   0  0  0  0  0  0
    5.9703    1.6040   -1.0986 H   0  0  0  0  0  0
    5.6383    2.9444   -2.1623 H   0  0  0  0  0  0
    6.8034    3.6823   -0.0740 H   0  0  0  0  0  0
    5.2423    4.4458   -0.2398 H   0  0  0  0  0  0
    5.9027    2.0431    1.5308 H   0  0  0  0  0  0
    5.5382    3.6556    2.0841 H   0  0  0  0  0  0
    3.2418    3.4967    1.3084 H   0  0  0  0  0  0
    3.5849    2.0995    2.3088 H   0  0  0  0  0  0
   -0.8743   -4.7033   -0.7556 C   0  0  0  0  0  0
   -1.2823   -3.3685   -0.7999 C   0  0  0  0  0  0
   -0.5250   -2.4057   -0.1200 C   0  0  0  0  0  0
    0.5870   -2.7375    0.5924 N   0  0  0  0  0  0
    0.9705   -4.0391    0.6233 C   0  0  0  0  0  0
    0.2693   -5.0499   -0.0347 C   0  0  0  0  0  0
   -1.4384   -5.4619   -1.2779 H   0  0  0  0  0  0
   -2.1595   -3.0931   -1.3662 H   0  0  0  0  0  0
    1.8604   -4.2650    1.1920 H   0  0  0  0  0  0
    0.6033   -6.0759    0.0121 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 41  1  0  0  0
 36 37  2  0  0  0
 36 42  1  0  0  0
 37 38  1  0  0  0
 37 43  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 40 41  2  0  0  0
 40 44  1  0  0  0
 41 45  1  0  0  0
M  END
> <s_m_entry_id>
7837

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34107.1277807656

> <r_psp_Prime_Solv_GB>
-5193.96652259423

> <r_psp_Prime_Coulomb>
-26474.5621049554

> <r_psp_Prime_vdW>
-4031.91490895321

> <r_psp_Prime_Covalent>
4421.877989383

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.12160817325

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.108644262103

> <r_psp_Prime_Packing>
-58.924089650059

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.406724956697

> <r_psp_Prime_Bond_SGB>
49970.194752774

> <r_psp_Prime_Angle_Covalent>
2225.10079819203

> <r_psp_Prime_Angle_SGB>
-21654.806402513

> <r_psp_Prime_Torsion_Covalent>
1729.37046623427

> <r_psp_Prime_NB14_LJ>
4248.60305349168

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25568.7116951334

> <r_psp_Prime_NB14_SGB>
-15625.0388797552

> <r_psp_Prime_NBShort_LJ>
-7865.36800423285

> <r_psp_Prime_NBShort_Lipo>
-2179.12160817325

> <r_psp_Prime_NBShort_Elec>
-53058.8163388821

> <r_psp_Prime_NBShort_SGB>
18022.858685443

> <r_psp_Prime_NBLong_LJ>
-415.149958212036

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1015.54253879328

> <r_psp_Prime_NBLong_SGB>
-1167.89198058818

> <r_psp_Prime_Self_SGB>
-34739.2826979548

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
761

> <i_lp_mmshare_version>
53156

> <s_epik_input>
bjFbY0hdW2NIXVtjSF1bY0hdYzEtYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0022

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0022

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
45.128459

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,49823427-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1434

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.15397493536507

> <r_i_glide_ligand_efficiency>
-0.339748955640211

> <r_i_glide_ligand_efficiency_sa>
-0.980005569530801

> <r_i_glide_ligand_efficiency_ln>
-1.95162036356195

> <r_i_glide_gscore>
-8.15397493536507

> <r_i_glide_evdw>
-33.1020965576172

> <r_i_glide_ecoul>
-0.554202318191528

> <r_i_glide_energy>
-33.6562988758087

> <r_i_glide_einternal>
4.52758598327637

> <r_i_glide_emodel>
-40.1149137717415

> <i_i_glide_confnum>
70

> <i_i_glide_posenum>
181

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
49823427

> <s_rge_R1_s_m_title>
49823427

> <s_rge_R1_s_m_entry_id>
17166

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.608

> <s_rge_R1_s_m_smiles>
[*]c1ccccn1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
484

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
608

> <r_rge_R1_r_sd_MW>
79.0999

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
12.89

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.6794

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
c1ccncc1

> <i_rge_R1_i_sd_canvasUID>
550

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
c1ccncc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
b92d7cbd45c36bcb87573f91d3b49797fef0c7335eb9ef58f6fcd66f

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-35.8097401035266

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.10116872482104

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.40969158850658

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.011039178922374

> <r_psp_MMGBSA_dG_Bind_Lipo>
-27.2524496163651

> <r_psp_MMGBSA_dG_Bind_Packing>
-3.07944722285006

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
23.0264655803094

> <r_psp_MMGBSA_dG_Bind_vdW>
-29.8017925292984

> <r_psp_Lig_Strain_Energy>
9.78998313304592

> <r_psp_Lig_Strain_Coulomb>
-0.0727695506474575

> <r_psp_Lig_Strain_Covalent>
6.40989245661913

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.106517989092807

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.270389312012838

> <r_psp_Lig_Strain_vdW>
3.28898890415421

> <r_psp_Ligand_Energy>
23.9330000717233

> <r_psp_Ligand_Coulomb>
-10.5451222875844

> <r_psp_Ligand_Covalent>
25.0617719730795

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.34452621940552

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.4412078119454

> <r_psp_Ligand_vdW>
21.2020844175791

> <r_psp_Complex_Energy>
-34107.1277807656

> <r_psp_Complex_Coulomb>
-26474.5621049554

> <r_psp_Complex_Covalent>
4421.877989383

> <r_psp_Complex_Hbond>
-550.108644262103

> <r_psp_Complex_Lipo>
-2179.12160817325

> <r_psp_Complex_Packing>
-58.924089650059

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5193.96652259423

> <r_psp_Complex_vdW>
-4031.91490895321

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-45.5997232365189

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.02839917421443

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0110391789221467

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-27.1459316272671

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-3.07944722285011

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
22.7560762682979

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-33.0907814334573

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.49207250431361

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.23810875647041

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.57091400867479

> <r_i_glide_lipo>
-4.71876694107172

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.42855338926618

> <r_i_glide_erotb>
0.731580570582417

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1659

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   319.405

> <r_qp_dipole>
     5.113

> <r_qp_SASA>
   628.663

> <r_qp_FOSA>
   237.409

> <r_qp_FISA>
    57.881

> <r_qp_PISA>
   333.373

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1082.539

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0241476

> <r_qp_ACxDN^.5/SA>
   0.0078734

> <r_qp_glob>
   0.8110407

> <r_qp_QPpolrz>
    39.069

> <r_qp_QPlogPC16>
    11.452

> <r_qp_QPlogPoct>
    17.771

> <r_qp_QPlogPw>
     9.829

> <r_qp_QPlogPo/w>
     4.392

> <r_qp_QPlogS>
    -5.956

> <r_qp_CIQPlogS>
    -5.071

> <r_qp_QPlogHERG>
    -6.179

> <r_qp_QPPCaco>
  2799.091

> <r_qp_QPlogBB>
    -0.144

> <r_qp_QPPMDCK>
  1504.952

> <r_qp_QPlogKp>
    -1.220

> <r_qp_IP(eV)>
     8.331

> <r_qp_EA(eV)>
     0.524

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.711

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    57.413

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.021305716295479

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,49823427
                    3D
 Structure written by MMmdl.
 45 48  0  0  1  0            999 V2000
   -3.3284    1.7461    0.1655 C   0  0  0  0  0  0
   -2.1851    0.9449    0.0723 C   0  0  0  0  0  0
   -2.2446   -0.4769    0.0217 C   0  0  0  0  0  0
   -3.5091   -1.0915    0.0766 C   0  0  0  0  0  0
   -4.6505   -0.2975    0.1707 C   0  0  0  0  0  0
   -4.5583    1.0905    0.2133 C   0  0  0  0  0  0
   -0.8897   -0.9663   -0.0736 C   0  0  0  0  0  0
   -0.0521    0.1595   -0.0630 C   0  0  0  0  0  0
   -0.8541    1.2799    0.0071 N   0  0  0  0  0  0
    1.3860    0.2380   -0.2220 C   0  0  0  0  0  0
    1.9498    1.3566    0.2778 N   0  0  0  0  0  0
    2.0256   -0.6661   -0.7611 O   0  0  0  0  0  0
    3.3750    1.6907    0.2388 C   0  0  0  0  0  0
    3.9386    1.9973   -1.1750 C   0  0  0  0  0  0
    5.4261    2.4021   -1.1745 C   0  0  0  0  0  0
    5.7269    3.5254   -0.1690 C   0  0  0  0  0  0
    5.2646    3.1437    1.2462 C   0  0  0  0  0  0
    3.7727    2.7582    1.2873 C   0  0  0  0  0  0
   -3.2715    2.8242    0.2007 H   0  0  0  0  0  0
   -3.6038   -2.1669    0.0494 H   0  0  0  0  0  0
   -5.6228   -0.7665    0.2127 H   0  0  0  0  0  0
   -5.4639    1.6749    0.2868 H   0  0  0  0  0  0
   -0.4671    2.2124   -0.0005 H   0  0  0  0  0  0
    1.3420    2.0712    0.6499 H   0  0  0  0  0  0
    3.9045    0.7909    0.5632 H   0  0  0  0  0  0
    3.8063    1.1385   -1.8345 H   0  0  0  0  0  0
    3.3679    2.8193   -1.6098 H   0  0  0  0  0  0
    6.0363    1.5300   -0.9339 H   0  0  0  0  0  0
    5.7248    2.7119   -2.1767 H   0  0  0  0  0  0
    6.7955    3.7441   -0.1645 H   0  0  0  0  0  0
    5.2280    4.4437   -0.4830 H   0  0  0  0  0  0
    5.8646    2.3076    1.6089 H   0  0  0  0  0  0
    5.4527    3.9699    1.9330 H   0  0  0  0  0  0
    3.1910    3.6638    1.1062 H   0  0  0  0  0  0
    3.5179    2.4144    2.2910 H   0  0  0  0  0  0
    0.4894   -2.9483    0.6695 C   0  0  0  0  0  0
   -0.5074   -2.4097   -0.1548 C   0  0  0  0  0  0
   -1.1768   -3.2848   -1.0194 C   0  0  0  0  0  0
   -0.8925   -4.6095   -1.1086 N   0  0  0  0  0  0
    0.0870   -5.1007   -0.3081 C   0  0  0  0  0  0
    0.7987   -4.3076    0.5924 C   0  0  0  0  0  0
    1.0224   -2.3196    1.3678 H   0  0  0  0  0  0
   -1.9607   -2.9279   -1.6710 H   0  0  0  0  0  0
    0.2963   -6.1567   -0.3959 H   0  0  0  0  0  0
    1.5686   -4.7344    1.2181 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 41  1  0  0  0
 36 37  2  0  0  0
 36 42  1  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 43  1  0  0  0
 39 40  1  0  0  0
 40 41  2  0  0  0
 40 44  1  0  0  0
 41 45  1  0  0  0
M  END
> <s_m_entry_id>
7638

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34112.3256326228

> <r_psp_Prime_Solv_GB>
-5189.41385313415

> <r_psp_Prime_Coulomb>
-26467.6756814132

> <r_psp_Prime_vdW>
-4048.79540377657

> <r_psp_Prime_Covalent>
4415.24689494661

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.33470177051

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.100353487363

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.454200026326

> <r_psp_Prime_Bond_SGB>
49967.8976484655

> <r_psp_Prime_Angle_Covalent>
2221.65822875276

> <r_psp_Prime_Angle_SGB>
-21649.4440430379

> <r_psp_Prime_Torsion_Covalent>
1725.13446616753

> <r_psp_Prime_NB14_LJ>
4246.90422864425

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25576.8403477005

> <r_psp_Prime_NB14_SGB>
-15627.9345942768

> <r_psp_Prime_NBShort_LJ>
-7881.04003471971

> <r_psp_Prime_NBShort_Lipo>
-2175.33470177051

> <r_psp_Prime_NBShort_Elec>
-53064.0146737849

> <r_psp_Prime_NBShort_SGB>
18025.521437603

> <r_psp_Prime_NBLong_LJ>
-414.659597701104

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.4986446712

> <r_psp_Prime_NBLong_SGB>
-1165.4741086776

> <r_psp_Prime_Self_SGB>
-34739.9801932104

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
562

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFuW2NIXVtjSF1bY0hdYzEtYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0031

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0031

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
42.319417

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,49823427-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1433

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-9.05474831264244

> <r_i_glide_ligand_efficiency>
-0.377281179693435

> <r_i_glide_ligand_efficiency_sa>
-1.088267237443

> <r_i_glide_ligand_efficiency_ln>
-2.16721676654137

> <r_i_glide_gscore>
-9.05474831264244

> <r_i_glide_evdw>
-43.8463096618652

> <r_i_glide_ecoul>
-1.03304827213287

> <r_i_glide_energy>
-44.8793579339981

> <r_i_glide_einternal>
2.20088696479797

> <r_i_glide_emodel>
-66.1373912092484

> <i_i_glide_confnum>
70

> <i_i_glide_posenum>
236

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
49823427

> <s_rge_R1_s_m_title>
49823427

> <s_rge_R1_s_m_entry_id>
17165

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.608

> <s_rge_R1_s_m_smiles>
[*]c1cccnc1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
484

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
608

> <r_rge_R1_r_sd_MW>
79.0999

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
12.89

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.6794

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
c1ccncc1

> <i_rge_R1_i_sd_canvasUID>
550

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
c1ccncc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
5f19a8f446790ba011a5543791ee9ba9a3ba39e23819bb2c4ea4d03f

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-45.4856271324097

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.0753808783702

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.97962151553384

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00274840418182976

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.4598019207701

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
27.4462109799697

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.3735284245131

> <r_psp_Lig_Strain_Energy>
3.89280508400996

> <r_psp_Lig_Strain_Coulomb>
-0.616550634126909

> <r_psp_Lig_Strain_Covalent>
1.97982238364695

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0120087871789996

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.620111621997722

> <r_psp_Lig_Strain_vdW>
1.89741292531321

> <r_psp_Ligand_Energy>
28.411035243439

> <r_psp_Ligand_Coulomb>
-3.6844865918715

> <r_psp_Ligand_Covalent>
22.8607476096665

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.35026751225496

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.3082837515318

> <r_psp_Ligand_vdW>
20.8933254894309

> <r_psp_Complex_Energy>
-34112.3256326228

> <r_psp_Complex_Coulomb>
-26467.6756814132

> <r_psp_Complex_Covalent>
4415.24689494661

> <r_psp_Complex_Hbond>
-550.100353487363

> <r_psp_Complex_Lipo>
-2175.33470177051

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.41385313415

> <r_psp_Complex_vdW>
-4048.79540377657

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.3784322163701

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.45883024428258

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00274840418160238

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.4718107079443

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
26.8260993579734

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.270941349831

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.8952344638504

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.84285169577561

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.886797772211

> <r_i_glide_lipo>
-4.96125038031544

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.47780577899623

> <r_i_glide_erotb>
0.731580570582417

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
267

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   319.405

> <r_qp_dipole>
     8.444

> <r_qp_SASA>
   624.506

> <r_qp_FOSA>
   237.443

> <r_qp_FISA>
    73.784

> <r_qp_PISA>
   313.278

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1078.673

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0661055

> <r_qp_ACxDN^.5/SA>
   0.0090581

> <r_qp_glob>
   0.8144950

> <r_qp_QPpolrz>
    38.722

> <r_qp_QPlogPC16>
    11.386

> <r_qp_QPlogPoct>
    18.553

> <r_qp_QPlogPw>
    10.283

> <r_qp_QPlogPo/w>
     3.873

> <r_qp_QPlogS>
    -5.668

> <r_qp_CIQPlogS>
    -4.893

> <r_qp_QPlogHERG>
    -6.028

> <r_qp_QPPCaco>
  1977.894

> <r_qp_QPlogBB>
    -0.299

> <r_qp_QPPMDCK>
  1033.976

> <r_qp_QPlogKp>
    -1.584

> <r_qp_IP(eV)>
     8.443

> <r_qp_EA(eV)>
     0.648

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.618

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    60.098

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0153732453213306

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,49824095
                    3D
 Structure written by MMmdl.
 49 52  0  0  1  0            999 V2000
   -3.3557   -1.7705   -0.1123 C   0  0  0  0  0  0
   -2.2881   -0.8659   -0.1118 C   0  0  0  0  0  0
   -0.9302   -1.2925   -0.1470 C   0  0  0  0  0  0
   -0.6531   -2.6695   -0.1794 C   0  0  0  0  0  0
   -1.7157   -3.5714   -0.1790 C   0  0  0  0  0  0
   -3.0356   -3.1283   -0.1469 C   0  0  0  0  0  0
   -0.1361   -0.0983   -0.1408 C   0  0  0  0  0  0
   -0.9796    1.0136   -0.0874 C   0  0  0  0  0  0
   -2.2688    0.5137   -0.0743 N   0  0  0  0  0  0
   -0.6512    2.4257   -0.0169 C   0  0  0  0  0  0
   -1.7076    3.2636   -0.0553 N   0  0  0  0  0  0
    0.5149    2.8085    0.0884 O   0  0  0  0  0  0
   -1.6428    4.7257    0.0019 C   0  0  0  0  0  0
   -1.0353    5.4044   -1.2550 C   0  0  0  0  0  0
   -1.0258    6.9443   -1.1826 C   0  0  0  0  0  0
   -2.4032    7.5212   -0.8173 C   0  0  0  0  0  0
   -2.9328    6.9130    0.4912 C   0  0  0  0  0  0
   -2.9787    5.3730    0.4408 C   0  0  0  0  0  0
   -4.3844   -1.4424   -0.0847 H   0  0  0  0  0  0
    0.3657   -3.0273   -0.2045 H   0  0  0  0  0  0
   -1.5128   -4.6322   -0.2044 H   0  0  0  0  0  0
   -3.8333   -3.8567   -0.1476 H   0  0  0  0  0  0
   -3.0728    1.1226   -0.0312 H   0  0  0  0  0  0
   -2.6197    2.8731   -0.2387 H   0  0  0  0  0  0
   -0.9537    4.9648    0.8163 H   0  0  0  0  0  0
   -0.0174    5.0516   -1.4252 H   0  0  0  0  0  0
   -1.6196    5.1122   -2.1290 H   0  0  0  0  0  0
   -0.2925    7.2647   -0.4409 H   0  0  0  0  0  0
   -0.6919    7.3576   -2.1351 H   0  0  0  0  0  0
   -2.3389    8.6060   -0.7236 H   0  0  0  0  0  0
   -3.1094    7.3255   -1.6256 H   0  0  0  0  0  0
   -2.2970    7.2281    1.3201 H   0  0  0  0  0  0
   -3.9271    7.3062    0.7070 H   0  0  0  0  0  0
   -3.7588    5.0856   -0.2662 H   0  0  0  0  0  0
   -3.2804    4.9900    1.4169 H   0  0  0  0  0  0
    2.7434   -0.8928    3.3158 C   0  0  0  0  0  0
    1.6048   -0.7265    2.2990 C   0  0  0  0  0  0
    2.0895   -0.3665    0.9037 C   0  0  0  0  0  0
    3.3575   -0.2151    0.3443 C   0  0  0  0  0  0
    3.3255    0.1244   -0.9318 N   0  0  0  0  0  0
    2.0498    0.1972   -1.2144 C   0  0  0  0  0  0
    1.2393   -0.0941   -0.1456 N   0  0  0  0  0  0
    2.3523   -1.1457    4.3016 H   0  0  0  0  0  0
    3.3222    0.0263    3.4145 H   0  0  0  0  0  0
    3.4285   -1.6870    3.0170 H   0  0  0  0  0  0
    1.0246   -1.6492    2.2671 H   0  0  0  0  0  0
    0.9210    0.0410    2.6638 H   0  0  0  0  0  0
    4.2955   -0.3466    0.8633 H   0  0  0  0  0  0
    1.6161    0.4546   -2.1696 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 46  1  0  0  0
 37 47  1  0  0  0
 38 42  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 39 48  1  0  0  0
 40 41  2  0  0  0
 41 42  1  0  0  0
 41 49  1  0  0  0
M  END
> <s_m_entry_id>
7826

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34124.0106314438

> <r_psp_Prime_Solv_GB>
-5192.02854561449

> <r_psp_Prime_Coulomb>
-26468.754192716

> <r_psp_Prime_vdW>
-4064.78293604787

> <r_psp_Prime_Covalent>
4421.8106018283

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.90475810928

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.098266796862

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.939549181443

> <r_psp_Prime_Bond_SGB>
49971.9293557168

> <r_psp_Prime_Angle_Covalent>
2226.02559241544

> <r_psp_Prime_Angle_SGB>
-21654.1655613932

> <r_psp_Prime_Torsion_Covalent>
1727.84546023142

> <r_psp_Prime_NB14_LJ>
4236.72270487112

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25574.3469018263

> <r_psp_Prime_NB14_SGB>
-15628.2021199485

> <r_psp_Prime_NBShort_LJ>
-7886.30235139116

> <r_psp_Prime_NBShort_Lipo>
-2173.90475810928

> <r_psp_Prime_NBShort_Elec>
-53063.9333588929

> <r_psp_Prime_NBShort_SGB>
18023.83439738

> <r_psp_Prime_NBLong_LJ>
-415.20328952783

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1020.83226435063

> <r_psp_Prime_NBLong_SGB>
-1164.31238536122

> <r_psp_Prime_Self_SGB>
-34741.1122320084

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
750

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11bQ0gyXWMxW2NIXW5bY0hdbjEtYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0562

> <r_epik_Ionization_Penalty_Charging>
  0.0562

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0485

> <r_epik_Charging_Adjusted_Penalty>
0.104703647464726

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
31.64106

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,49824095-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
186

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.14396163934778

> <r_i_glide_ligand_efficiency>
-0.325758465573911

> <r_i_glide_ligand_efficiency_sa>
-0.952523530689104

> <r_i_glide_ligand_efficiency_ln>
-1.93036296336174

> <r_i_glide_gscore>
-8.19246163934779

> <r_i_glide_evdw>
-42.7001953125

> <r_i_glide_ecoul>
-0.0280336197465658

> <r_i_glide_energy>
-42.7282289322466

> <r_i_glide_einternal>
2.58191585540771

> <r_i_glide_emodel>
-62.3351113389482

> <i_i_glide_confnum>
5

> <i_i_glide_posenum>
235

> <r_i_glide_eff_state_penalty>
0.0485

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
49824095

> <s_rge_R1_s_m_title>
49824095

> <s_rge_R1_s_m_entry_id>
16108

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.112

> <s_rge_R1_s_m_smiles>
[*]n1cncc1CC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
55

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
112

> <r_rge_R1_r_sd_MW>
96.1304

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
28.68

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.1961

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CCc1cnc[nH]1

> <i_rge_R1_i_sd_canvasUID>
60

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CCc1cnc[nH]1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
ea12b14111c22e90c1817358414266a07db1aac9de0f984f154b7c14

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-37.0552357254637

> <r_psp_MMGBSA_dG_Bind_Coulomb>
3.95135282870979

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.89299678709449

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00066171368086998

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.0349216809495

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
25.9017882142698

> <r_psp_MMGBSA_dG_Bind_vdW>
-50.765790160814

> <r_psp_Lig_Strain_Energy>
6.84881276166453

> <r_psp_Lig_Strain_Coulomb>
-2.30530807998239

> <r_psp_Lig_Strain_Covalent>
5.89319765520587

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.116076999859805

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.83802514757852

> <r_psp_Lig_Strain_vdW>
2.53897503872234

> <r_psp_Ligand_Energy>
8.29564501547065

> <r_psp_Ligand_Coulomb>
-13.7897316017338

> <r_psp_Ligand_Covalent>
25.511079219794

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.34520409085497

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.3785534661685

> <r_psp_Ligand_vdW>
9.29805495443394

> <r_psp_Complex_Energy>
-34124.0106314438

> <r_psp_Complex_Coulomb>
-26468.754192716

> <r_psp_Complex_Covalent>
4421.8106018283

> <r_psp_Complex_Hbond>
-550.098266796862

> <r_psp_Complex_Lipo>
-2173.90475810928

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5192.02854561449

> <r_psp_Complex_vdW>
-4064.78293604787

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-43.9040484870711

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
6.25666090865343

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.000661713680642606

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.9188446810849

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
25.0637630666934

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-53.3047651995407

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.48220942901855

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.22331414352782

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.78320132274131

> <r_i_glide_lipo>
-4.06420961681649

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.65648151099784

> <r_i_glide_erotb>
0.667444297053534

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1677

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   336.436

> <r_qp_dipole>
    11.695

> <r_qp_SASA>
   654.786

> <r_qp_FOSA>
   347.441

> <r_qp_FISA>
    75.753

> <r_qp_PISA>
   231.591

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1145.756

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.1193636

> <r_qp_ACxDN^.5/SA>
   0.0086392

> <r_qp_glob>
   0.8087125

> <r_qp_QPpolrz>
    39.985

> <r_qp_QPlogPC16>
    11.477

> <r_qp_QPlogPoct>
    19.564

> <r_qp_QPlogPw>
     9.593

> <r_qp_QPlogPo/w>
     4.352

> <r_qp_QPlogS>
    -6.103

> <r_qp_CIQPlogS>
    -5.173

> <r_qp_QPlogHERG>
    -5.732

> <r_qp_QPPCaco>
  1894.660

> <r_qp_QPlogBB>
    -0.390

> <r_qp_QPPMDCK>
   987.026

> <r_qp_QPlogKp>
    -1.812

> <r_qp_IP(eV)>
     8.604

> <r_qp_EA(eV)>
     1.020

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.752

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    63.800

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00409411952730505

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,49824095
                    3D
 Structure written by MMmdl.
 49 52  0  0  1  0            999 V2000
   -3.3333    1.7639    0.2976 C   0  0  0  0  0  0
   -2.2647    0.8639    0.2213 C   0  0  0  0  0  0
   -0.9049    1.2852    0.2348 C   0  0  0  0  0  0
   -0.6336    2.6611    0.3416 C   0  0  0  0  0  0
   -1.6950    3.5605    0.4211 C   0  0  0  0  0  0
   -3.0145    3.1182    0.3976 C   0  0  0  0  0  0
   -0.0860    0.1038    0.1310 C   0  0  0  0  0  0
   -0.9548   -0.9953    0.0851 C   0  0  0  0  0  0
   -2.2454   -0.5073    0.1202 N   0  0  0  0  0  0
   -0.6474   -2.4007   -0.0924 C   0  0  0  0  0  0
   -1.6176   -3.2486    0.3061 N   0  0  0  0  0  0
    0.4301   -2.7701   -0.5617 O   0  0  0  0  0  0
   -1.5665   -4.7099    0.2230 C   0  0  0  0  0  0
   -2.5785   -5.4045    1.1664 C   0  0  0  0  0  0
   -2.5546   -6.9431    1.0766 C   0  0  0  0  0  0
   -2.6811   -7.4431   -0.3714 C   0  0  0  0  0  0
   -1.5948   -6.8285   -1.2683 C   0  0  0  0  0  0
   -1.5949   -5.2877   -1.2179 C   0  0  0  0  0  0
   -4.3619    1.4349    0.2822 H   0  0  0  0  0  0
    0.3840    3.0227    0.3619 H   0  0  0  0  0  0
   -1.4913    4.6183    0.5024 H   0  0  0  0  0  0
   -3.8124    3.8435    0.4602 H   0  0  0  0  0  0
   -3.0470   -1.1188    0.0687 H   0  0  0  0  0  0
   -2.4909   -2.8569    0.6259 H   0  0  0  0  0  0
   -0.5908   -4.9989    0.6227 H   0  0  0  0  0  0
   -2.4006   -5.1016    2.1995 H   0  0  0  0  0  0
   -3.5854   -5.0720    0.9085 H   0  0  0  0  0  0
   -1.6234   -7.3146    1.5072 H   0  0  0  0  0  0
   -3.3570   -7.3627    1.6848 H   0  0  0  0  0  0
   -2.6121   -8.5313   -0.3965 H   0  0  0  0  0  0
   -3.6674   -7.1900   -0.7630 H   0  0  0  0  0  0
   -0.6172   -7.1990   -0.9558 H   0  0  0  0  0  0
   -1.7295   -7.1646   -2.2973 H   0  0  0  0  0  0
   -2.4977   -4.9362   -1.7193 H   0  0  0  0  0  0
   -0.7481   -4.9160   -1.7962 H   0  0  0  0  0  0
    2.4311    1.1774   -3.2881 C   0  0  0  0  0  0
    1.9236    1.7385   -1.9522 C   0  0  0  0  0  0
    2.1982    0.8073   -0.7876 C   0  0  0  0  0  0
    1.3753    0.1016    0.0966 C   0  0  0  0  0  0
    2.0818   -0.6182    0.9600 N   0  0  0  0  0  0
    3.3346   -0.3928    0.6560 C   0  0  0  0  0  0
    3.4665    0.4679   -0.3965 N   0  0  0  0  0  0
    4.3305    0.7861   -0.8116 H   0  0  0  0  0  0
    2.2011    1.8578   -4.1084 H   0  0  0  0  0  0
    1.9661    0.2169   -3.5139 H   0  0  0  0  0  0
    3.5112    1.0280   -3.2741 H   0  0  0  0  0  0
    2.3807    2.7120   -1.7724 H   0  0  0  0  0  0
    0.8543    1.9290   -2.0442 H   0  0  0  0  0  0
    4.2084   -0.8067    1.1369 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 46  1  0  0  0
 37 38  1  0  0  0
 37 47  1  0  0  0
 37 48  1  0  0  0
 38 42  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 40 41  2  0  0  0
 41 42  1  0  0  0
 41 49  1  0  0  0
 42 43  1  0  0  0
M  END
> <s_m_entry_id>
7701

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34121.6188300279

> <r_psp_Prime_Solv_GB>
-5185.91207919757

> <r_psp_Prime_Coulomb>
-26474.0509193417

> <r_psp_Prime_vdW>
-4059.5404416959

> <r_psp_Prime_Covalent>
4422.44238313079

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.16954417249

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.135694763432

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.403798063014

> <r_psp_Prime_Bond_SGB>
49966.4362846473

> <r_psp_Prime_Angle_Covalent>
2225.24123583959

> <r_psp_Prime_Angle_SGB>
-21650.7413510407

> <r_psp_Prime_Torsion_Covalent>
1728.79734922819

> <r_psp_Prime_NB14_LJ>
4236.53765996089

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25574.7828582672

> <r_psp_Prime_NB14_SGB>
-15624.6947377667

> <r_psp_Prime_NBShort_LJ>
-7881.4627443728

> <r_psp_Prime_NBShort_Lipo>
-2178.16954417249

> <r_psp_Prime_NBShort_Elec>
-53066.4010993956

> <r_psp_Prime_NBShort_SGB>
18025.1875090739

> <r_psp_Prime_NBLong_LJ>
-414.615357283988

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.56732178665

> <r_psp_Prime_NBLong_SGB>
-1162.80936141499

> <r_psp_Prime_Self_SGB>
-34739.2904226964

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
625

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKGMzW0NIMl1bQ0gzXSluW2NIXVtuSF0zKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
0.499999999999999

> <r_epik_Ionization_Penalty>
  0.2822

> <r_epik_Ionization_Penalty_Charging>
  0.2822

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.5526

> <r_epik_Charging_Adjusted_Penalty>
0.834798678237514

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
36.561892

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,49824095-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
184

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.44641883068196

> <r_i_glide_ligand_efficiency>
-0.337856753227278

> <r_i_glide_ligand_efficiency_sa>
-0.987899138351594

> <r_i_glide_ligand_efficiency_ln>
-2.00205438161855

> <r_i_glide_gscore>
-8.99901883068196

> <r_i_glide_evdw>
-40.3523826599121

> <r_i_glide_ecoul>
-1.75978255271912

> <r_i_glide_energy>
-42.1121652126312

> <r_i_glide_einternal>
2.19541025161743

> <r_i_glide_emodel>
-62.3069086008527

> <i_i_glide_confnum>
5

> <i_i_glide_posenum>
55

> <r_i_glide_eff_state_penalty>
0.5526

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
49824095

> <s_rge_R1_s_m_title>
49824095

> <s_rge_R1_s_m_entry_id>
16106

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.112

> <s_rge_R1_s_m_smiles>
[*]c1c(CC)[nH]cn1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
55

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
112

> <r_rge_R1_r_sd_MW>
96.1304

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
28.68

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.1961

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CCc1cnc[nH]1

> <i_rge_R1_i_sd_canvasUID>
60

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CCc1cnc[nH]1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
2b10d6632d8220dd4c2bf7a890e626046f90d9e8e435928c39048d35

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-40.4389000077281

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.01354258790525

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.07614065721373

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0380896802507777

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.4939989431941

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
33.4718209829098

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.44123043641

> <r_psp_Lig_Strain_Energy>
6.51957048628987

> <r_psp_Lig_Strain_Coulomb>
0.313595943290686

> <r_psp_Lig_Strain_Covalent>
3.07634152532601

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0623948919312851

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.0612112556225384

> <r_psp_Lig_Strain_vdW>
3.253239165227

> <r_psp_Ligand_Energy>
14.0711107136532

> <r_psp_Ligand_Coulomb>
-9.12156281080858

> <r_psp_Ligand_Covalent>
28.9597166521633

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.15091289181103

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.8321198178894

> <r_psp_Ligand_vdW>
9.21598958199894

> <r_psp_Complex_Energy>
-34121.6188300279

> <r_psp_Complex_Coulomb>
-26474.0509193417

> <r_psp_Complex_Covalent>
4422.44238313079

> <r_psp_Complex_Hbond>
-550.135694763432

> <r_psp_Complex_Lipo>
-2178.16954417249

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5185.91207919757

> <r_psp_Complex_vdW>
-4059.5404416959

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-46.9584704939698

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.32713853123641

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0380896802505504

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.4316040512576

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
33.5330322385344

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.6944696016412

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.61755600030912

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.42633400046369

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.58523115787401

> <r_i_glide_lipo>
-4.85493834787716

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.52993826395486

> <r_i_glide_erotb>
0.667444297053534

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1164

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   336.436

> <r_qp_dipole>
     3.009

> <r_qp_SASA>
   656.056

> <r_qp_FOSA>
   353.427

> <r_qp_FISA>
    84.402

> <r_qp_PISA>
   218.227

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1141.306

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0079345

> <r_qp_ACxDN^.5/SA>
   0.0105604

> <r_qp_glob>
   0.8050543

> <r_qp_QPpolrz>
    39.679

> <r_qp_QPlogPC16>
    11.630

> <r_qp_QPlogPoct>
    19.388

> <r_qp_QPlogPw>
    11.029

> <r_qp_QPlogPo/w>
     4.033

> <r_qp_QPlogS>
    -5.917

> <r_qp_CIQPlogS>
    -5.059

> <r_qp_QPlogHERG>
    -5.727

> <r_qp_QPPCaco>
  1568.597

> <r_qp_QPlogBB>
    -0.486

> <r_qp_QPPMDCK>
   804.775

> <r_qp_QPlogKp>
    -2.018

> <r_qp_IP(eV)>
     8.076

> <r_qp_EA(eV)>
     0.250

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.637

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    73.799

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00390084390318881

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,49834125
                    3D
 Structure written by MMmdl.
 52 55  0  0  1  0            999 V2000
   -3.1531   -1.5335    0.0099 C   0  0  0  0  0  0
   -2.0247   -0.7071    0.0504 C   0  0  0  0  0  0
   -0.7002   -1.2140   -0.0777 C   0  0  0  0  0  0
   -0.5265   -2.5987   -0.2515 C   0  0  0  0  0  0
   -1.6485   -3.4236   -0.2972 C   0  0  0  0  0  0
   -2.9317   -2.8991   -0.1690 C   0  0  0  0  0  0
    0.1966   -0.0926    0.0238 C   0  0  0  0  0  0
   -0.5934    1.0615    0.1446 C   0  0  0  0  0  0
   -1.9074    0.6546    0.2135 N   0  0  0  0  0  0
   -0.2272    2.4476    0.3263 C   0  0  0  0  0  0
    0.9692    2.7783   -0.1915 N   0  0  0  0  0  0
   -0.9836    3.2492    0.8788 O   0  0  0  0  0  0
    1.5975    4.0976   -0.1399 C   0  0  0  0  0  0
    2.0807    4.5304    1.2699 C   0  0  0  0  0  0
    2.7980    5.8946    1.2871 C   0  0  0  0  0  0
    3.9168    5.9793    0.2364 C   0  0  0  0  0  0
    3.3863    5.6555   -1.1695 C   0  0  0  0  0  0
    2.6842    4.2847   -1.2261 C   0  0  0  0  0  0
   -4.1543   -1.1407    0.1099 H   0  0  0  0  0  0
    0.4623   -3.0217   -0.3516 H   0  0  0  0  0  0
   -1.5209   -4.4876   -0.4331 H   0  0  0  0  0  0
   -3.7785   -3.5688   -0.2080 H   0  0  0  0  0  0
   -2.6597    1.3152    0.3456 H   0  0  0  0  0  0
    1.5445    2.0317   -0.5540 H   0  0  0  0  0  0
    0.8220    4.8180   -0.4130 H   0  0  0  0  0  0
    1.2429    4.5602    1.9677 H   0  0  0  0  0  0
    2.7779    3.7805    1.6472 H   0  0  0  0  0  0
    2.0701    6.6864    1.1038 H   0  0  0  0  0  0
    3.2073    6.0849    2.2800 H   0  0  0  0  0  0
    4.3611    6.9754    0.2460 H   0  0  0  0  0  0
    4.7176    5.2848    0.4957 H   0  0  0  0  0  0
    2.6859    6.4328   -1.4792 H   0  0  0  0  0  0
    4.2049    5.6819   -1.8900 H   0  0  0  0  0  0
    3.4474    3.5150   -1.0982 H   0  0  0  0  0  0
    2.2540    4.1404   -2.2185 H   0  0  0  0  0  0
    2.2776   -0.0180    1.2443 C   0  0  0  0  0  0
    1.5661   -0.2604   -0.0097 N   0  0  0  0  0  0
    2.3730   -0.0010   -1.2187 C   0  0  1  0  0  0
    3.4564   -1.0555   -1.4448 C   0  0  0  0  0  0
    2.8297   -2.1077   -2.3664 C   0  0  0  0  0  0
    1.6144   -1.5300   -2.8333 O   0  0  0  0  0  0
    1.6123   -0.1378   -2.5507 C   0  0  0  0  0  0
    2.8344    0.9861   -1.1658 H   0  0  0  0  0  0
    1.9149   -0.6683    2.0411 H   0  0  0  0  0  0
    2.2717    1.0362    1.5224 H   0  0  0  0  0  0
    3.3324   -0.2703    1.1456 H   0  0  0  0  0  0
    4.3213   -0.5969   -1.9271 H   0  0  0  0  0  0
    3.8238   -1.5229   -0.5311 H   0  0  0  0  0  0
    3.4974   -2.3301   -3.1997 H   0  0  0  0  0  0
    2.6086   -3.0208   -1.8123 H   0  0  0  0  0  0
    0.5904    0.2414   -2.5347 H   0  0  0  0  0  0
    2.1035    0.4007   -3.3632 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 46  1  0  0  0
 37 38  1  0  0  0
 38 42  1  0  0  0
 38 39  1  0  0  0
 38 43  1  0  0  0
 39 40  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
 41 42  1  0  0  0
 42 51  1  0  0  0
 42 52  1  0  0  0
M  END
> <s_m_entry_id>
7311

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34119.9126026695

> <r_psp_Prime_Solv_GB>
-5188.3771978041

> <r_psp_Prime_Coulomb>
-26472.1102213871

> <r_psp_Prime_vdW>
-4058.91901524016

> <r_psp_Prime_Covalent>
4422.52818427252

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.67960149768

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.102217025505

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.823386043767

> <r_psp_Prime_Bond_SGB>
49967.1435501739

> <r_psp_Prime_Angle_Covalent>
2224.7929346016

> <r_psp_Prime_Angle_SGB>
-21650.9032888776

> <r_psp_Prime_Torsion_Covalent>
1729.91186362715

> <r_psp_Prime_NB14_LJ>
4239.30342038954

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25555.1116558829

> <r_psp_Prime_NB14_SGB>
-15621.5043842065

> <r_psp_Prime_NBShort_LJ>
-7882.73074037978

> <r_psp_Prime_NBShort_Lipo>
-2176.67960149768

> <r_psp_Prime_NBShort_Elec>
-53042.8059851526

> <r_psp_Prime_NBShort_SGB>
18018.7789558688

> <r_psp_Prime_NBLong_LJ>
-415.491695249924

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1015.5841078826

> <r_psp_Prime_NBLong_SGB>
-1163.05506630363

> <r_psp_Prime_Self_SGB>
-34738.8369644591

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
235

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIMl0xT1tDSDJdW0NIMl1bQ0BASF0xTihbQ0gzXSljKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0005

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0005

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
32.367839

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,49834125-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
190

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-7.522983957138

> <r_i_glide_ligand_efficiency>
-0.30091935828552

> <r_i_glide_ligand_efficiency_sa>
-0.879893540454404

> <r_i_glide_ligand_efficiency_ln>
-1.78317264347856

> <r_i_glide_gscore>
-7.522983957138

> <r_i_glide_evdw>
-40.2562980651855

> <r_i_glide_ecoul>
-0.502415716648102

> <r_i_glide_energy>
-40.7587137818336

> <r_i_glide_einternal>
6.30935859680176

> <r_i_glide_emodel>
-52.3737735879692

> <i_i_glide_confnum>
356

> <i_i_glide_posenum>
344

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
49834125

> <s_rge_R1_s_m_title>
49834125

> <s_rge_R1_s_m_entry_id>
16110

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.113

> <s_rge_R1_s_m_smiles>
[*]N(C)C1CCOC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
56

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
113

> <r_rge_R1_r_sd_MW>
101.1469

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
21.26

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.437

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CNC1CCOC1

> <i_rge_R1_i_sd_canvasUID>
61

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CNC1CCOC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
910a43ccfab58cac9428acae784f0d344a6ceead8f98eb8b81059ccd

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-44.3470299552719

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.99849320880458

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.2873589316423

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0046119423240043

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.3257172243898

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
27.2304569291609

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.5360234404689

> <r_psp_Lig_Strain_Energy>
6.57255397684654

> <r_psp_Lig_Strain_Coulomb>
0.315558137528132

> <r_psp_Lig_Strain_Covalent>
4.28755979975487

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.00934732012270301

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.0647089241099081

> <r_psp_Lig_Strain_vdW>
2.04349228379613

> <r_psp_Ligand_Energy>
19.6854680195296

> <r_psp_Ligand_Coulomb>
-9.19591423525362

> <r_psp_Ligand_Covalent>
27.8342995194646

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.82925193581042

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.05587437066796

> <r_psp_Ligand_vdW>
11.9322090417971

> <r_psp_Complex_Energy>
-34119.9126026695

> <r_psp_Complex_Coulomb>
-26472.1102213871

> <r_psp_Complex_Covalent>
4422.52818427252

> <r_psp_Complex_Hbond>
-550.102217025505

> <r_psp_Complex_Lipo>
-2176.67960149768

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.3771978041

> <r_psp_Complex_vdW>
-4058.91901524016

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.9195839320673

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.31405134637316

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00461194232377693

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.316369904262

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
27.2951658532729

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.5795157242692

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.77388119821087

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.66082179731631

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.5115750726456

> <r_i_glide_lipo>
-4.24196079797524

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.00555212292082

> <r_i_glide_erotb>
0.812706224514551

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2250

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   341.452

> <r_qp_dipole>
     3.937

> <r_qp_SASA>
   597.742

> <r_qp_FOSA>
   385.858

> <r_qp_FISA>
    59.834

> <r_qp_PISA>
   152.050

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1102.784

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.200

> <r_qp_dip^2/V>
   0.0140561

> <r_qp_ACxDN^.5/SA>
   0.0123028

> <r_qp_glob>
   0.8635970

> <r_qp_QPpolrz>
    36.863

> <r_qp_QPlogPC16>
    10.457

> <r_qp_QPlogPoct>
    17.624

> <r_qp_QPlogPw>
     9.768

> <r_qp_QPlogPo/w>
     3.140

> <r_qp_QPlogS>
    -3.378

> <r_qp_CIQPlogS>
    -3.531

> <r_qp_QPlogHERG>
    -5.190

> <r_qp_QPPCaco>
   668.950

> <r_qp_QPlogBB>
     0.186

> <r_qp_QPPMDCK>
   354.406

> <r_qp_QPlogKp>
    -3.765

> <r_qp_IP(eV)>
     8.294

> <r_qp_EA(eV)>
     0.414

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.423

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    95.901

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    57.530

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0245791105929023

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,49834243
                    3D
 Structure written by MMmdl.
 55 58  0  0  1  0            999 V2000
   -3.3812    1.7345   -0.0859 C   0  0  0  0  0  0
   -2.3044    0.8415   -0.0523 C   0  0  0  0  0  0
   -0.9478    1.2760   -0.0592 C   0  0  0  0  0  0
   -0.6893    2.6576   -0.1004 C   0  0  0  0  0  0
   -1.7595    3.5494   -0.1338 C   0  0  0  0  0  0
   -3.0749    3.0944   -0.1272 C   0  0  0  0  0  0
   -0.1295    0.0896   -0.0163 C   0  0  0  0  0  0
   -0.9833   -1.0179    0.0098 C   0  0  0  0  0  0
   -2.2761   -0.5340   -0.0070 N   0  0  0  0  0  0
   -0.6486   -2.4297    0.0675 C   0  0  0  0  0  0
   -1.6971   -3.2756   -0.0032 N   0  0  0  0  0  0
    0.5214   -2.8061    0.1568 O   0  0  0  0  0  0
   -1.6215   -4.7376    0.0427 C   0  0  0  0  0  0
   -1.1983   -5.3289    1.4143 C   0  0  0  0  0  0
   -1.1794   -6.8699    1.4450 C   0  0  0  0  0  0
   -2.4902   -7.4818    0.9253 C   0  0  0  0  0  0
   -2.8243   -6.9663   -0.4839 C   0  0  0  0  0  0
   -2.8772   -5.4269   -0.5446 C   0  0  0  0  0  0
   -4.4070    1.3960   -0.0805 H   0  0  0  0  0  0
    0.3215    3.0345   -0.1067 H   0  0  0  0  0  0
   -1.5658    4.6118   -0.1655 H   0  0  0  0  0  0
   -3.8796    3.8150   -0.1542 H   0  0  0  0  0  0
   -3.0751   -1.1508    0.0126 H   0  0  0  0  0  0
   -2.6282   -2.8865    0.0038 H   0  0  0  0  0  0
   -0.8208   -5.0200   -0.6460 H   0  0  0  0  0  0
   -0.2144   -4.9579    1.7039 H   0  0  0  0  0  0
   -1.9006   -4.9870    2.1761 H   0  0  0  0  0  0
   -0.3473   -7.2312    0.8387 H   0  0  0  0  0  0
   -0.9854   -7.2173    2.4606 H   0  0  0  0  0  0
   -2.4142   -8.5699    0.9153 H   0  0  0  0  0  0
   -3.3057   -7.2383    1.6082 H   0  0  0  0  0  0
   -2.0743   -7.3295   -1.1884 H   0  0  0  0  0  0
   -3.7761   -7.3829   -0.8156 H   0  0  0  0  0  0
   -3.7542   -5.1021    0.0179 H   0  0  0  0  0  0
   -3.0309   -5.1133   -1.5783 H   0  0  0  0  0  0
    1.4940   -0.3772   -2.5119 C   0  0  0  0  0  0
    1.9541    0.5221   -1.3503 C   0  0  0  0  0  0
    1.3573    0.0443   -0.0008 N   0  3  1  0  0  0
    1.9588    0.6676    1.2957 C   0  0  0  0  0  0
    1.2342    0.2375    2.5924 C   0  0  0  0  0  0
    3.4626    0.8391    1.4319 C   0  0  0  0  0  0
    2.5775    2.0540    1.2761 C   0  0  0  0  0  0
    1.9726   -0.0746   -3.4434 H   0  0  0  0  0  0
    0.4167   -0.3208   -2.6702 H   0  0  0  0  0  0
    1.7528   -1.4218   -2.3331 H   0  0  0  0  0  0
    3.0356    0.4701   -1.2474 H   0  0  0  0  0  0
    1.6522    1.5610   -1.4839 H   0  0  0  0  0  0
    1.7530    0.5822    3.4879 H   0  0  0  0  0  0
    1.1611   -0.8488    2.6585 H   0  0  0  0  0  0
    0.2231    0.6428    2.6388 H   0  0  0  0  0  0
    3.9313    0.6672    2.4016 H   0  0  0  0  0  0
    4.1292    0.5637    0.6161 H   0  0  0  0  0  0
    2.6413    2.6174    0.3457 H   0  0  0  0  0  0
    2.4305    2.7071    2.1372 H   0  0  0  0  0  0
    1.6420   -0.9239    0.0557 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 46  1  0  0  0
 37 47  1  0  0  0
 38 39  1  0  0  0
 38 55  1  0  0  0
 39 42  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
 41 42  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
 42 53  1  0  0  0
 42 54  1  0  0  0
M  CHG  1  38   1
M  END
> <s_m_entry_id>
7838

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34095.1255436321

> <r_psp_Prime_Solv_GB>
-5341.18462855462

> <r_psp_Prime_Coulomb>
-26348.9084396967

> <r_psp_Prime_vdW>
-4014.86270340618

> <r_psp_Prime_Covalent>
4443.06303342406

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2183.85241218166

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-551.220231101131

> <r_psp_Prime_Packing>
-57.7522705555444

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.397602330494

> <r_psp_Prime_Bond_SGB>
49953.5666204885

> <r_psp_Prime_Angle_Covalent>
2233.25311912531

> <r_psp_Prime_Angle_SGB>
-21645.8843263868

> <r_psp_Prime_Torsion_Covalent>
1741.41231196826

> <r_psp_Prime_NB14_LJ>
4239.92526802351

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25595.8327710845

> <r_psp_Prime_NB14_SGB>
-15623.3117631175

> <r_psp_Prime_NBShort_LJ>
-7839.63742085187

> <r_psp_Prime_NBShort_Lipo>
-2183.85241218166

> <r_psp_Prime_NBShort_Elec>
-53039.0358225864

> <r_psp_Prime_NBShort_SGB>
17965.6912467173

> <r_psp_Prime_NBLong_LJ>
-415.15055057782

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1094.29461180521

> <r_psp_Prime_NBLong_SGB>
-1264.2801527658

> <r_psp_Prime_Self_SGB>
-34726.9662534904

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
762

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oW0NIMl1bQ0gzXSlDMyhbQ0gzXSlbQ0gyXVtDSDJdMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_epik_Ionization_Penalty>
  0.0047

> <r_epik_Ionization_Penalty_Charging>
  0.0047

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.1449

> <r_epik_Charging_Adjusted_Penalty>
0.149576085809896

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
40.969676

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,49834243-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
192

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-7.2403500412686

> <r_i_glide_ligand_efficiency>
-0.289614001650744

> <r_i_glide_ligand_efficiency_sa>
-0.846836477152966

> <r_i_glide_ligand_efficiency_ln>
-1.71617993556252

> <r_i_glide_gscore>
-7.3852500412686

> <r_i_glide_evdw>
-17.9583206176758

> <r_i_glide_ecoul>
-5.52055931091309

> <r_i_glide_energy>
-23.4788799285889

> <r_i_glide_einternal>
11.0555124282837

> <r_i_glide_emodel>
-38.8234892446974

> <i_i_glide_confnum>
70

> <i_i_glide_posenum>
171

> <r_i_glide_eff_state_penalty>
0.1449

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
49834243

> <s_rge_R1_s_m_title>
49834243

> <s_rge_R1_s_m_entry_id>
16112

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.115

> <s_rge_R1_s_m_smiles>
CCN([*])C1(C)CC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
57

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
115

> <r_rge_R1_r_sd_MW>
99.1741

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
12.03

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.8277

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CCNC1(C)CC1

> <i_rge_R1_i_sd_canvasUID>
63

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CCNC1(C)CC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
6b0108892f5d6faeaf528be1ec8cec8657289750a426f2ce0639ffe9

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-20.4831775627536

> <r_psp_MMGBSA_dG_Bind_Coulomb>
105.774041954035

> <r_psp_MMGBSA_dG_Bind_Covalent>
21.0564454034411

> <r_psp_MMGBSA_dG_Bind_Hbond>
-1.12262601794998

> <r_psp_MMGBSA_dG_Bind_Lipo>
-29.8373397921291

> <r_psp_MMGBSA_dG_Bind_Packing>
-1.90762812833551

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-114.458970273101

> <r_psp_MMGBSA_dG_Bind_vdW>
0.0128992913769252

> <r_psp_Lig_Strain_Energy>
33.647612977507

> <r_psp_Lig_Strain_Coulomb>
4.20883144390279

> <r_psp_Lig_Strain_Covalent>
21.0566462715555

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.263353023436507

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.26738100466855

> <r_psp_Lig_Strain_vdW>
9.38616324328069

> <r_psp_Ligand_Energy>
20.6086746644476

> <r_psp_Ligand_Coulomb>
4.23333229228856

> <r_psp_Ligand_Covalent>
31.6000621992067

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-3.49044005205468

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-20.1738779189288

> <r_psp_Ligand_vdW>
8.43959814393582

> <r_psp_Complex_Energy>
-34095.1255436321

> <r_psp_Complex_Coulomb>
-26348.9084396967

> <r_psp_Complex_Covalent>
4443.06303342406

> <r_psp_Complex_Hbond>
-551.220231101131

> <r_psp_Complex_Lipo>
-2183.85241218166

> <r_psp_Complex_Packing>
-57.7522705555444

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5341.18462855462

> <r_psp_Complex_vdW>
-4014.86270340618

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-54.1307905402064

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
101.565210510093

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-1.12262601794976

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-30.1006928155603

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-1.90762812833556

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-113.191589268431

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-9.37326395190848

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-0.819327102510142

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.22899065376521

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-4.855126913671

> <r_i_glide_lipo>
-4.24537864036151

> <r_i_glide_hbond>
-0.138975983597778

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.99169009529738

> <r_i_glide_erotb>
0.816794605508819

> <r_i_glide_esite>
-0.1

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2354

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   339.480

> <r_qp_dipole>
     6.135

> <r_qp_SASA>
   648.646

> <r_qp_FOSA>
   471.895

> <r_qp_FISA>
    37.620

> <r_qp_PISA>
   139.131

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1178.289

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0319462

> <r_qp_ACxDN^.5/SA>
   0.0076309

> <r_qp_glob>
   0.8317474

> <r_qp_QPpolrz>
    39.119

> <r_qp_QPlogPC16>
    10.863

> <r_qp_QPlogPoct>
    17.487

> <r_qp_QPlogPw>
     7.756

> <r_qp_QPlogPo/w>
     4.392

> <r_qp_QPlogS>
    -4.603

> <r_qp_CIQPlogS>
    -3.872

> <r_qp_QPlogHERG>
    -5.644

> <r_qp_QPPCaco>
  1086.540

> <r_qp_QPlogBB>
     0.298

> <r_qp_QPPMDCK>
   598.675

> <r_qp_QPlogKp>
    -3.305

> <r_qp_IP(eV)>
     8.414

> <r_qp_EA(eV)>
     0.408

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.851

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    52.455

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00419762086551291

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,49838971
                    3D
 Structure written by MMmdl.
 46 49  0  0  1  0            999 V2000
   -3.3980   -1.4619    0.0089 C   0  0  0  0  0  0
   -2.2489   -0.6633    0.0206 C   0  0  0  0  0  0
   -0.9349   -1.2094    0.0673 C   0  0  0  0  0  0
   -0.7958   -2.6090    0.0954 C   0  0  0  0  0  0
   -1.9376   -3.4081    0.0820 C   0  0  0  0  0  0
   -3.2091   -2.8434    0.0410 C   0  0  0  0  0  0
   -0.0043   -0.1073    0.0762 C   0  0  0  0  0  0
   -0.7722    1.0684    0.0126 C   0  0  0  0  0  0
   -2.0998    0.7025   -0.0122 N   0  0  0  0  0  0
   -0.3834    2.4655   -0.0541 C   0  0  0  0  0  0
    0.9410    2.6916    0.0206 N   0  0  0  0  0  0
   -1.2218    3.3624   -0.1686 O   0  0  0  0  0  0
    1.6087    3.9896   -0.0666 C   0  0  0  0  0  0
    3.0391    3.9621    0.5238 C   0  0  0  0  0  0
    3.7785    5.3100    0.4175 C   0  0  0  0  0  0
    3.7579    5.8717   -1.0132 C   0  0  0  0  0  0
    2.3196    5.9949   -1.5416 C   0  0  0  0  0  0
    1.5523    4.6601   -1.4653 C   0  0  0  0  0  0
   -4.3903   -1.0367   -0.0258 H   0  0  0  0  0  0
    0.1819   -3.0666    0.1268 H   0  0  0  0  0  0
   -1.8349   -4.4833    0.1038 H   0  0  0  0  0  0
   -4.0722   -3.4929    0.0322 H   0  0  0  0  0  0
   -2.8372    1.3914   -0.0579 H   0  0  0  0  0  0
    1.5515    1.8878    0.0488 H   0  0  0  0  0  0
    1.0568    4.6614    0.5958 H   0  0  0  0  0  0
    3.0100    3.6481    1.5683 H   0  0  0  0  0  0
    3.6269    3.2160   -0.0141 H   0  0  0  0  0  0
    3.3151    6.0293    1.0946 H   0  0  0  0  0  0
    4.8088    5.1953    0.7570 H   0  0  0  0  0  0
    4.2478    6.8458   -1.0372 H   0  0  0  0  0  0
    4.3364    5.2214   -1.6715 H   0  0  0  0  0  0
    1.7859    6.7500   -0.9621 H   0  0  0  0  0  0
    2.3318    6.3570   -2.5704 H   0  0  0  0  0  0
    1.9893    3.9797   -2.1982 H   0  0  0  0  0  0
    0.5179    4.8269   -1.7685 H   0  0  0  0  0  0
    3.2760    1.0407   -2.5528 N   0  0  0  0  0  0
    2.8165    0.2529   -1.8406 C   0  0  0  0  0  0
    2.2304   -0.7475   -0.9320 C   0  0  1  0  0  0
    3.2254   -1.2637    0.0940 C   0  0  0  0  0  0
    2.1676   -0.9173    1.1263 C   0  0  0  0  0  0
    1.3709   -0.2128    0.1215 N   0  0  0  0  0  0
    1.7466   -1.5371   -1.5093 H   0  0  0  0  0  0
    3.4587   -2.3249    0.0012 H   0  0  0  0  0  0
    4.1435   -0.6791    0.1791 H   0  0  0  0  0  0
    1.6485   -1.7758    1.5542 H   0  0  0  0  0  0
    2.5093   -0.2573    1.9242 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  3  0  0  0
 37 38  1  0  0  0
 38 41  1  0  0  0
 38 39  1  0  0  0
 38 42  1  0  0  0
 39 40  1  0  0  0
 39 43  1  0  0  0
 39 44  1  0  0  0
 40 41  1  0  0  0
 40 45  1  0  0  0
 40 46  1  0  0  0
M  END
> <s_m_entry_id>
7504

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34108.1031640807

> <r_psp_Prime_Solv_GB>
-5188.54543925641

> <r_psp_Prime_Coulomb>
-26454.0592095264

> <r_psp_Prime_vdW>
-4061.88701289372

> <r_psp_Prime_Covalent>
4416.28609035861

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.52915459942

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.115904175767

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.02472068672

> <r_psp_Prime_Bond_SGB>
49973.451962858

> <r_psp_Prime_Angle_Covalent>
2223.15682082036

> <r_psp_Prime_Angle_SGB>
-21650.6732703951

> <r_psp_Prime_Torsion_Covalent>
1726.10454885152

> <r_psp_Prime_NB14_LJ>
4237.29539182581

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25575.5322207806

> <r_psp_Prime_NB14_SGB>
-15628.2339931406

> <r_psp_Prime_NBShort_LJ>
-7884.46397535055

> <r_psp_Prime_NBShort_Lipo>
-2173.52915459942

> <r_psp_Prime_NBShort_Elec>
-53046.0953890491

> <r_psp_Prime_NBShort_SGB>
18024.6996992214

> <r_psp_Prime_NBLong_LJ>
-414.718429368981

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.50395874208

> <r_psp_Prime_NBLong_SGB>
-1164.22290824202

> <r_psp_Prime_Self_SGB>
-34743.5669295581

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
428

> <i_lp_mmshare_version>
53156

> <s_epik_input>
TiNDW0NASF0xW0NIMl1bQ0gyXU4xYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
32.458606

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,49838971-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1436

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.88700228776158

> <r_i_glide_ligand_efficiency>
-0.370291761990066

> <r_i_glide_ligand_efficiency_sa>
-1.06810626810559

> <r_i_glide_ligand_efficiency_ln>
-2.12706744542386

> <r_i_glide_gscore>
-8.88700228776158

> <r_i_glide_evdw>
-46.2428970336914

> <r_i_glide_ecoul>
-0.755824208259583

> <r_i_glide_energy>
-46.998721241951

> <r_i_glide_einternal>
4.73636722564697

> <r_i_glide_emodel>
-68.4913019889667

> <i_i_glide_confnum>
7

> <i_i_glide_posenum>
21

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
49838971

> <s_rge_R1_s_m_title>
49838971

> <s_rge_R1_s_m_entry_id>
17167

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.609

> <s_rge_R1_s_m_smiles>
[*]N1CCC1C#N

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
485

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
609

> <r_rge_R1_r_sd_MW>
82.1038

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
35.82

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.4688

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
N#CC1CCN1

> <i_rge_R1_i_sd_canvasUID>
551

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
N#CC1CCN1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
9c66886285bf1329b3530140455343d4419c3a522da805bfc9903a67

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-42.7918544350978

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.41549534109436

> <r_psp_MMGBSA_dG_Bind_Covalent>
0.687080024149509

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0182990925861759

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.6984934814209

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
30.1417781458567

> <r_psp_MMGBSA_dG_Bind_vdW>
-48.4884246899187

> <r_psp_Lig_Strain_Energy>
2.41665453189799

> <r_psp_Lig_Strain_Coulomb>
0.403976630407534

> <r_psp_Lig_Strain_Covalent>
0.68728089226277

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.00563261827435602

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.109765271892257

> <r_psp_Lig_Strain_vdW>
1.22126435560982

> <r_psp_Ligand_Energy>
29.9397310882136

> <r_psp_Ligand_Coulomb>
8.2720997576692

> <r_psp_Ligand_Covalent>
25.1924845130459

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.30602878051672

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.1354370396765

> <r_psp_Ligand_vdW>
9.91661263769167

> <r_psp_Complex_Energy>
-34108.1031640807

> <r_psp_Complex_Coulomb>
-26454.0592095264

> <r_psp_Complex_Covalent>
4416.28609035861

> <r_psp_Complex_Hbond>
-550.115904175767

> <r_psp_Complex_Lipo>
-2173.52915459942

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.54543925641

> <r_psp_Complex_vdW>
-4061.88701289372

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-45.208508966949

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.81947197154295

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0182990925859485

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.6928608631415

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
30.0320128739659

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.7096890455332

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.78299393479574

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.67449090219361

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.2420543565697

> <r_i_glide_lipo>
-4.44998853711221

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.73110529223608

> <r_i_glide_erotb>
0.719610024510208

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
448

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   322.409

> <r_qp_dipole>
     6.456

> <r_qp_SASA>
   586.937

> <r_qp_FOSA>
   308.729

> <r_qp_FISA>
   104.997

> <r_qp_PISA>
   173.211

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1061.528

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0392701

> <r_qp_ACxDN^.5/SA>
   0.0096379

> <r_qp_glob>
   0.8574211

> <r_qp_QPpolrz>
    36.056

> <r_qp_QPlogPC16>
    10.526

> <r_qp_QPlogPoct>
    17.296

> <r_qp_QPlogPw>
     9.232

> <r_qp_QPlogPo/w>
     3.576

> <r_qp_QPlogS>
    -5.917

> <r_qp_CIQPlogS>
    -5.399

> <r_qp_QPlogHERG>
    -4.665

> <r_qp_QPPCaco>
  1000.484

> <r_qp_QPlogBB>
    -0.569

> <r_qp_QPPMDCK>
   494.968

> <r_qp_QPlogKp>
    -2.556

> <r_qp_IP(eV)>
     8.656

> <r_qp_EA(eV)>
     0.713

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.551

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    77.294

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0010837715506832

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,49839936
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.3763    1.6932   -0.0647 C   0  0  0  0  0  0
   -2.2995    0.8008   -0.0203 C   0  0  0  0  0  0
   -0.9462    1.2331    0.0605 C   0  0  0  0  0  0
   -0.6900    2.6153    0.0983 C   0  0  0  0  0  0
   -1.7590    3.5086    0.0544 C   0  0  0  0  0  0
   -3.0722    3.0538   -0.0251 C   0  0  0  0  0  0
   -0.1095    0.0590    0.0880 C   0  0  0  0  0  0
   -0.9699   -1.0467    0.0283 C   0  0  0  0  0  0
   -2.2644   -0.5720   -0.0410 N   0  0  0  0  0  0
   -0.6354   -2.4603    0.0168 C   0  0  0  0  0  0
   -1.6893   -3.3028    0.0021 N   0  0  0  0  0  0
    0.5342   -2.8459    0.0102 O   0  0  0  0  0  0
   -1.6155   -4.7653    0.0117 C   0  0  0  0  0  0
   -1.1216   -5.3838    1.3472 C   0  0  0  0  0  0
   -1.1104   -6.9252    1.3508 C   0  0  0  0  0  0
   -2.4509   -7.5202    0.8912 C   0  0  0  0  0  0
   -2.8553   -6.9790   -0.4895 C   0  0  0  0  0  0
   -2.9044   -5.4387   -0.5188 C   0  0  0  0  0  0
   -4.3999    1.3540   -0.1261 H   0  0  0  0  0  0
    0.3216    2.9879    0.1624 H   0  0  0  0  0  0
   -1.5659    4.5710    0.0838 H   0  0  0  0  0  0
   -3.8766    3.7744   -0.0569 H   0  0  0  0  0  0
   -3.0578   -1.1935   -0.0982 H   0  0  0  0  0  0
   -2.6148   -2.9108    0.0898 H   0  0  0  0  0  0
   -0.8550   -5.0369   -0.7252 H   0  0  0  0  0  0
   -0.1211   -5.0224    1.5884 H   0  0  0  0  0  0
   -1.7789   -5.0517    2.1523 H   0  0  0  0  0  0
   -0.3133   -7.2809    0.6960 H   0  0  0  0  0  0
   -0.8662   -7.2904    2.3491 H   0  0  0  0  0  0
   -2.3834   -8.6081    0.8596 H   0  0  0  0  0  0
   -3.2272   -7.2828    1.6204 H   0  0  0  0  0  0
   -2.1452   -7.3319   -1.2392 H   0  0  0  0  0  0
   -3.8253   -7.3857   -0.7776 H   0  0  0  0  0  0
   -3.7473   -5.1209    0.0973 H   0  0  0  0  0  0
   -3.1123   -5.1048   -1.5366 H   0  0  0  0  0  0
    1.4094    0.0848    0.1643 C   0  0  0  0  0  0
    2.0724   -0.0908   -1.2150 C   0  0  1  0  0  0
    2.0167    1.1069   -2.1728 C   0  0  0  0  0  0
    3.5453    1.1546   -2.0836 C   0  0  0  0  0  0
    3.5532    0.0293   -1.1063 O   0  0  0  0  0  0
    1.7583    1.0102    0.6243 H   0  0  0  0  0  0
    1.7705   -0.7011    0.8277 H   0  0  0  0  0  0
    1.8316   -1.0602   -1.6547 H   0  0  0  0  0  0
    1.6237    0.8663   -3.1608 H   0  0  0  0  0  0
    1.5160    1.9907   -1.7778 H   0  0  0  0  0  0
    4.0833    0.8516   -2.9830 H   0  0  0  0  0  0
    3.9633    2.0427   -1.6078 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 41  1  0  0  0
 36 42  1  0  0  0
 37 40  1  0  0  0
 37 38  1  0  0  0
 37 43  1  0  0  0
 38 39  1  0  0  0
 38 44  1  0  0  0
 38 45  1  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
M  END
> <s_m_entry_id>
7584

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34126.7282425043

> <r_psp_Prime_Solv_GB>
-5190.94976418685

> <r_psp_Prime_Coulomb>
-26473.0716926923

> <r_psp_Prime_vdW>
-4059.30604312033

> <r_psp_Prime_Covalent>
4416.97122420466

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.94442082327

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.175011898599

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.052794138442

> <r_psp_Prime_Bond_SGB>
49976.1925397404

> <r_psp_Prime_Angle_Covalent>
2226.55228684042

> <r_psp_Prime_Angle_SGB>
-21655.428937257

> <r_psp_Prime_Torsion_Covalent>
1722.3661432258

> <r_psp_Prime_NB14_LJ>
4237.1437342883

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25574.954521081

> <r_psp_Prime_NB14_SGB>
-15627.8376614876

> <r_psp_Prime_NBShort_LJ>
-7881.84747941218

> <r_psp_Prime_NBShort_Lipo>
-2173.94442082327

> <r_psp_Prime_NBShort_Elec>
-53063.5439491634

> <r_psp_Prime_NBShort_SGB>
18025.079362681

> <r_psp_Prime_NBLong_LJ>
-414.602297996451

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1015.51773539001

> <r_psp_Prime_NBLong_SGB>
-1166.16824778584

> <r_psp_Prime_Self_SGB>
-34742.7868200779

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
508

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NASF0zW0NIMl1bQ0gyXU8zKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
32.090286

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,49839936-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1775

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-7.77992364135744

> <r_i_glide_ligand_efficiency>
-0.338257549624236

> <r_i_glide_ligand_efficiency_sa>
-0.961959475056462

> <r_i_glide_ligand_efficiency_ln>
-1.88125608092755

> <r_i_glide_gscore>
-7.77992364135744

> <r_i_glide_evdw>
-38.9850196838379

> <r_i_glide_ecoul>
-0.491281628608704

> <r_i_glide_energy>
-39.4763013124466

> <r_i_glide_einternal>
7.44109678268433

> <r_i_glide_emodel>
-53.3368729625815

> <i_i_glide_confnum>
11

> <i_i_glide_posenum>
44

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
49839936

> <s_rge_R1_s_m_title>
49839936

> <s_rge_R1_s_m_entry_id>
17479

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.773

> <s_rge_R1_s_m_smiles>
[*]C[C@H]1CCO1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
631

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
773

> <r_rge_R1_r_sd_MW>
72.1057

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
5

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
9.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.309

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
C[C@H]1CCO1

> <i_rge_R1_i_sd_canvasUID>
714

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
C[C@H]1CCO1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
b0bcd5e8e27afe681bc2d139efb8aa5a9a5cefe0f459d6b42cedd78e

> <i_psp_number_heavy_atoms>
23

> <r_psp_MMGBSA_dG_Bind>
-41.4203168701279

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-0.148665396387514

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.63733183704426

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0774068154182714

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.3463162070584

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
21.7973110126841

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.282571300897

> <r_psp_Lig_Strain_Energy>
8.16627727601615

> <r_psp_Lig_Strain_Coulomb>
0.155558590333911

> <r_psp_Lig_Strain_Covalent>
4.63753270515755

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.232553005171672

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.0812318626062876

> <r_psp_Lig_Strain_vdW>
3.22186483795929

> <r_psp_Ligand_Energy>
9.94311509962321

> <r_psp_Ligand_Coulomb>
-14.0072133529576

> <r_psp_Ligand_Covalent>
21.9273665462058

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.07347227873165

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-6.19529483694893

> <r_psp_Ligand_vdW>
10.2917290220555

> <r_psp_Complex_Energy>
-34126.7282425043

> <r_psp_Complex_Coulomb>
-26473.0716926923

> <r_psp_Complex_Covalent>
4416.97122420466

> <r_psp_Complex_Hbond>
-550.175011898599

> <r_psp_Complex_Lipo>
-2173.94442082327

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.94976418685

> <r_psp_Complex_vdW>
-4059.30604312033

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.5865941460943

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-0.304223986760917

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0774068154180441

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.5788692122251

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
21.8785428752917

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.5044361388605

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.80088334217947

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.70132501326921

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.0158081978653

> <r_i_glide_lipo>
-4.78712154292565

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.92066418490879

> <r_i_glide_erotb>
0.950805314960207

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2073

> <s_rge_R1_s_st_Chirality_1>
2_S_5_3_1_9

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   312.411

> <r_qp_dipole>
     8.069

> <r_qp_SASA>
   599.574

> <r_qp_FOSA>
   384.957

> <r_qp_FISA>
    45.249

> <r_qp_PISA>
   169.368

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1054.225

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0617651

> <r_qp_ACxDN^.5/SA>
   0.0106141

> <r_qp_glob>
   0.8354959

> <r_qp_QPpolrz>
    35.085

> <r_qp_QPlogPC16>
     9.958

> <r_qp_QPlogPoct>
    17.119

> <r_qp_QPlogPw>
     9.101

> <r_qp_QPlogPo/w>
     3.738

> <r_qp_QPlogS>
    -4.830

> <r_qp_CIQPlogS>
    -4.024

> <r_qp_QPlogHERG>
    -5.002

> <r_qp_QPPCaco>
  3688.100

> <r_qp_QPlogBB>
    -0.110

> <r_qp_QPPMDCK>
  2027.667

> <r_qp_QPlogKp>
    -1.373

> <r_qp_IP(eV)>
     8.472

> <r_qp_EA(eV)>
     0.507

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.396

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    59.748

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.196081322723713

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,49839936
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.4216    1.6830   -0.0782 C   0  0  0  0  0  0
   -2.3268    0.8137   -0.0195 C   0  0  0  0  0  0
   -0.9803    1.2712   -0.0579 C   0  0  0  0  0  0
   -0.7487    2.6546   -0.1557 C   0  0  0  0  0  0
   -1.8359    3.5249   -0.2147 C   0  0  0  0  0  0
   -3.1423    3.0458   -0.1776 C   0  0  0  0  0  0
   -0.1199    0.1174    0.0210 C   0  0  0  0  0  0
   -0.9595   -1.0033    0.0959 C   0  0  0  0  0  0
   -2.2649   -0.5542    0.0850 N   0  0  0  0  0  0
   -0.6047   -2.4038    0.2423 C   0  0  0  0  0  0
   -1.6147   -3.2731    0.0315 N   0  0  0  0  0  0
    0.5415   -2.7557    0.5237 O   0  0  0  0  0  0
   -1.5306   -4.7318    0.1286 C   0  0  0  0  0  0
   -1.2803   -5.2845    1.5580 C   0  0  0  0  0  0
   -1.2562   -6.8240    1.6308 C   0  0  0  0  0  0
   -2.4910   -7.4582    0.9711 C   0  0  0  0  0  0
   -2.6467   -6.9866   -0.4834 C   0  0  0  0  0  0
   -2.6950   -5.4500   -0.5965 C   0  0  0  0  0  0
   -4.4401    1.3246   -0.0482 H   0  0  0  0  0  0
    0.2580    3.0445   -0.1857 H   0  0  0  0  0  0
   -1.6630    4.5885   -0.2904 H   0  0  0  0  0  0
   -3.9612    3.7486   -0.2259 H   0  0  0  0  0  0
   -3.0471   -1.1890    0.1514 H   0  0  0  0  0  0
   -2.5373   -2.8988   -0.1306 H   0  0  0  0  0  0
   -0.6440   -5.0204   -0.4421 H   0  0  0  0  0  0
   -0.3433   -4.8974    1.9604 H   0  0  0  0  0  0
   -2.0759   -4.9307    2.2157 H   0  0  0  0  0  0
   -0.3545   -7.1938    1.1397 H   0  0  0  0  0  0
   -1.1860   -7.1441    2.6712 H   0  0  0  0  0  0
   -2.4138   -8.5457    1.0042 H   0  0  0  0  0  0
   -3.3851   -7.1973    1.5397 H   0  0  0  0  0  0
   -1.8143   -7.3666   -1.0778 H   0  0  0  0  0  0
   -3.5495   -7.4176   -0.9180 H   0  0  0  0  0  0
   -3.6390   -5.1157   -0.1624 H   0  0  0  0  0  0
   -2.7139   -5.1679   -1.6505 H   0  0  0  0  0  0
    1.3995    0.1819    0.0228 C   0  0  0  0  0  0
    1.9644    0.5271    1.4139 C   0  0  2  0  0  0
    3.4558    0.2423    1.6290 C   0  0  0  0  0  0
    3.0312   -0.8000    2.6694 C   0  0  0  0  0  0
    1.5918   -0.4997    2.4274 O   0  0  0  0  0  0
    1.8325   -0.7556   -0.3247 H   0  0  0  0  0  0
    1.7442    0.9279   -0.6939 H   0  0  0  0  0  0
    1.6127    1.5019    1.7563 H   0  0  0  0  0  0
    3.9745   -0.1688    0.7622 H   0  0  0  0  0  0
    4.0151    1.0864    2.0329 H   0  0  0  0  0  0
    3.2268   -1.8401    2.4043 H   0  0  0  0  0  0
    3.2765   -0.5635    3.7056 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 41  1  0  0  0
 36 42  1  0  0  0
 37 40  1  0  0  0
 37 38  1  0  0  0
 37 43  1  0  0  0
 38 39  1  0  0  0
 38 44  1  0  0  0
 38 45  1  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
M  END
> <s_m_entry_id>
7628

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34127.7695605472

> <r_psp_Prime_Solv_GB>
-5192.39267910029

> <r_psp_Prime_Coulomb>
-26470.3204659491

> <r_psp_Prime_vdW>
-4060.47375527409

> <r_psp_Prime_Covalent>
4416.03513712106

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2174.16292112421

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.202342233039

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.058082928364

> <r_psp_Prime_Bond_SGB>
49977.3130392675

> <r_psp_Prime_Angle_Covalent>
2226.09214841536

> <r_psp_Prime_Angle_SGB>
-21656.4801881261

> <r_psp_Prime_Torsion_Covalent>
1722.88490577734

> <r_psp_Prime_NB14_LJ>
4237.20832372961

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25577.2577048004

> <r_psp_Prime_NB14_SGB>
-15628.1325785905

> <r_psp_Prime_NBShort_LJ>
-7882.9009902181

> <r_psp_Prime_NBShort_Lipo>
-2174.16292112421

> <r_psp_Prime_NBShort_Elec>
-53064.9167725705

> <r_psp_Prime_NBShort_SGB>
18025.7634217748

> <r_psp_Prime_NBLong_LJ>
-414.781088785601

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.33860182108

> <r_psp_Prime_NBLong_SGB>
-1167.17198586147

> <r_psp_Prime_Self_SGB>
-34743.6843875645

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
552

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NAQEhdM1tDSDJdW0NIMl1PMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
30.743411

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,49839936-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1774

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-7.87481540800163

> <r_i_glide_ligand_efficiency>
-0.342383278608767

> <r_i_glide_ligand_efficiency_sa>
-0.973692499471121

> <r_i_glide_ligand_efficiency_ln>
-1.90420177053309

> <r_i_glide_gscore>
-7.87481540800163

> <r_i_glide_evdw>
-39.4926071166992

> <r_i_glide_ecoul>
-1.31316614151001

> <r_i_glide_energy>
-40.8057732582092

> <r_i_glide_einternal>
6.76019239425659

> <r_i_glide_emodel>
-56.9299837382995

> <i_i_glide_confnum>
91

> <i_i_glide_posenum>
163

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
49839936

> <s_rge_R1_s_m_title>
49839936

> <s_rge_R1_s_m_entry_id>
17479

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.773

> <s_rge_R1_s_m_smiles>
[*]C[C@H]1CCO1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
631

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
773

> <r_rge_R1_r_sd_MW>
72.1057

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
5

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
9.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.309

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
C[C@H]1CCO1

> <i_rge_R1_i_sd_canvasUID>
714

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
C[C@H]1CCO1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
9ba806a95413ec7453dd495f0cb48b2ac9f977f0279b451fd14337a9

> <i_psp_number_heavy_atoms>
23

> <r_psp_MMGBSA_dG_Bind>
-45.1085268886964

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.24488438703338

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.32584664490605

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.104737149858238

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.0363894034617

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
23.42668390567

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.475046498831

> <r_psp_Lig_Strain_Energy>
7.39359361696931

> <r_psp_Lig_Strain_Coulomb>
2.46559875231217

> <r_psp_Lig_Strain_Covalent>
4.32604751301864

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0366265324770185

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.615747006149448

> <r_psp_Lig_Strain_vdW>
1.25432089026497

> <r_psp_Ligand_Energy>
12.5900070753226

> <r_psp_Ligand_Coulomb>
-8.15976761902088

> <r_psp_Ligand_Covalent>
21.3027646547476

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.60189938326459

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.26758264337246

> <r_psp_Ligand_vdW>
10.316492066233

> <r_psp_Complex_Energy>
-34127.7695605472

> <r_psp_Complex_Coulomb>
-26470.3204659491

> <r_psp_Complex_Covalent>
4416.03513712106

> <r_psp_Complex_Hbond>
-550.202342233039

> <r_psp_Complex_Lipo>
-2174.16292112421

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5192.39267910029

> <r_psp_Complex_vdW>
-4060.47375527409

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-52.5021205056182

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.71048313938445

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.104737149858011

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.9997628709798

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
24.0424309118216

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.7293673891004

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.96124029950854

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.94186044926281

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.9076508231947

> <r_i_glide_lipo>
-4.78049227641029

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.87352316949009

> <r_i_glide_erotb>
0.950805314960207

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1981

> <s_rge_R1_s_st_Chirality_1>
2_S_5_3_1_9

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   312.411

> <r_qp_dipole>
     4.041

> <r_qp_SASA>
   597.319

> <r_qp_FOSA>
   391.208

> <r_qp_FISA>
    35.245

> <r_qp_PISA>
   170.866

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1060.346

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0153995

> <r_qp_ACxDN^.5/SA>
   0.0106542

> <r_qp_glob>
   0.8418939

> <r_qp_QPpolrz>
    35.344

> <r_qp_QPlogPC16>
     9.970

> <r_qp_QPlogPoct>
    16.551

> <r_qp_QPlogPw>
     9.038

> <r_qp_QPlogPo/w>
     3.850

> <r_qp_QPlogS>
    -4.791

> <r_qp_CIQPlogS>
    -4.024

> <r_qp_QPlogHERG>
    -4.905

> <r_qp_QPPCaco>
  4588.524

> <r_qp_QPlogBB>
    -0.009

> <r_qp_QPPMDCK>
  2567.676

> <r_qp_QPlogKp>
    -1.183

> <r_qp_IP(eV)>
     8.313

> <r_qp_EA(eV)>
     0.330

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.415

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    58.473

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.33176221474521

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,49839942
                    3D
 Structure written by MMmdl.
 51 54  0  0  1  0            999 V2000
   -3.2436    1.7716   -0.4318 C   0  0  0  0  0  0
   -2.2041    0.8410   -0.3248 C   0  0  0  0  0  0
   -0.8448    1.2225   -0.1410 C   0  0  0  0  0  0
   -0.5443    2.5957   -0.0823 C   0  0  0  0  0  0
   -1.5757    3.5268   -0.1884 C   0  0  0  0  0  0
   -2.8958    3.1199   -0.3567 C   0  0  0  0  0  0
   -0.0527    0.0178   -0.0631 C   0  0  0  0  0  0
   -0.9479   -1.0514   -0.2181 C   0  0  0  0  0  0
   -2.2152   -0.5309   -0.3767 N   0  0  0  0  0  0
   -0.6682   -2.4703   -0.3039 C   0  0  0  0  0  0
   -1.7123   -3.2741   -0.0171 N   0  0  0  0  0  0
    0.4474   -2.8905   -0.6126 O   0  0  0  0  0  0
   -1.6807   -4.7378    0.0114 C   0  0  0  0  0  0
   -0.8447   -5.3496    1.1681 C   0  0  0  0  0  0
   -0.8768   -6.8901    1.2079 C   0  0  0  0  0  0
   -2.3092   -7.4459    1.1675 C   0  0  0  0  0  0
   -3.0785   -6.9145   -0.0525 C   0  0  0  0  0  0
   -3.0866   -5.3742   -0.1105 C   0  0  0  0  0  0
   -4.2713    1.4695   -0.5707 H   0  0  0  0  0  0
    0.4737    2.9346    0.0405 H   0  0  0  0  0  0
   -1.3472    4.5816   -0.1419 H   0  0  0  0  0  0
   -3.6701    3.8689   -0.4362 H   0  0  0  0  0  0
   -3.0201   -1.1230   -0.5224 H   0  0  0  0  0  0
   -2.5657   -2.8469    0.3111 H   0  0  0  0  0  0
   -1.1702   -5.0484   -0.9042 H   0  0  0  0  0  0
    0.1930   -5.0185    1.1075 H   0  0  0  0  0  0
   -1.2371   -4.9814    2.1174 H   0  0  0  0  0  0
   -0.3127   -7.2836    0.3607 H   0  0  0  0  0  0
   -0.3657   -7.2475    2.1028 H   0  0  0  0  0  0
   -2.2847   -8.5361    1.1457 H   0  0  0  0  0  0
   -2.8360   -7.1701    2.0824 H   0  0  0  0  0  0
   -2.6270   -7.3082   -0.9646 H   0  0  0  0  0  0
   -4.1027   -7.2896   -0.0368 H   0  0  0  0  0  0
   -3.7081   -5.0146    0.7114 H   0  0  0  0  0  0
   -3.5671   -5.0518   -1.0356 H   0  0  0  0  0  0
    2.0053   -1.6613    3.5746 O   0  0  0  0  0  0
    1.5350   -1.5055    2.2487 C   0  0  0  0  0  0
    1.9130   -0.1354    1.6241 C   0  0  1  0  0  0
    1.4599   -0.0138    0.1429 C   0  0  0  0  0  0
    1.6741    1.1068    2.5050 C   0  0  0  0  0  0
    3.1979    1.2717    2.5528 C   0  0  0  0  0  0
    3.3888    0.0701    1.6884 O   0  0  0  0  0  0
    1.7670   -2.5390    3.8819 H   0  0  0  0  0  0
    1.9360   -2.3218    1.6474 H   0  0  0  0  0  0
    0.4526   -1.6282    2.2724 H   0  0  0  0  0  0
    1.9106   -0.8264   -0.4258 H   0  0  0  0  0  0
    1.9039    0.8835   -0.2907 H   0  0  0  0  0  0
    1.1520    1.9278    2.0182 H   0  0  0  0  0  0
    1.2084    0.9044    3.4697 H   0  0  0  0  0  0
    3.5952    2.1477    2.0387 H   0  0  0  0  0  0
    3.6629    1.0910    3.5229 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 42  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
M  END
> <s_m_entry_id>
7250

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34098.9592013813

> <r_psp_Prime_Solv_GB>
-5189.92539817505

> <r_psp_Prime_Coulomb>
-26455.8944322885

> <r_psp_Prime_vdW>
-4050.18206739917

> <r_psp_Prime_Covalent>
4420.46446538613

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.03799731782

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.131237599377

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.899995322131

> <r_psp_Prime_Bond_SGB>
49984.2367297994

> <r_psp_Prime_Angle_Covalent>
2228.96445871589

> <r_psp_Prime_Angle_SGB>
-21650.2241778317

> <r_psp_Prime_Torsion_Covalent>
1723.60001134811

> <r_psp_Prime_NB14_LJ>
4241.76528161255

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25636.3042183097

> <r_psp_Prime_NB14_SGB>
-15642.6862676503

> <r_psp_Prime_NBShort_LJ>
-7877.2352012905

> <r_psp_Prime_NBShort_Lipo>
-2177.03799731782

> <r_psp_Prime_NBShort_Elec>
-53110.063271117

> <r_psp_Prime_NBShort_SGB>
18034.0546956002

> <r_psp_Prime_NBLong_LJ>
-414.712147721225

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.86462051879

> <r_psp_Prime_NBLong_SGB>
-1164.04247584122

> <r_psp_Prime_Self_SGB>
-34751.2639022514

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
174

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NAXTMoW0NIMl1bT0hdKVtDSDJdW0NIMl1PMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
27.187639

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,49839942-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
198

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.46572369166461

> <r_i_glide_ligand_efficiency>
-0.298628947666584

> <r_i_glide_ligand_efficiency_sa>
-0.87319633918403

> <r_i_glide_ligand_efficiency_ln>
-1.76960024460967

> <r_i_glide_gscore>
-7.46572369166461

> <r_i_glide_evdw>
-35.1129570007324

> <r_i_glide_ecoul>
-1.72021400928497

> <r_i_glide_energy>
-36.8331710100174

> <r_i_glide_einternal>
4.40669679641724

> <r_i_glide_emodel>
-50.5634934646418

> <i_i_glide_confnum>
107

> <i_i_glide_posenum>
380

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
49839942

> <s_rge_R1_s_m_title>
49839942

> <s_rge_R1_s_m_entry_id>
16115

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.116

> <s_rge_R1_s_m_smiles>
[*]CC1(CO)CCO1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
58

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
116

> <r_rge_R1_r_sd_MW>
102.1317

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
29.46

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.3742

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCC1(C)CCO1

> <i_rge_R1_i_sd_canvasUID>
64

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCC1(C)CCO1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
5726a7f4804e503d2f5ebbf68309f50a3c98f39ed8fb5d47b1f6983c

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-23.5669358421874

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-1.43112235719673

> <r_psp_MMGBSA_dG_Bind_Covalent>
10.483651414419

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0336325161956665

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.067034465696

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
26.6123318526897

> <r_psp_MMGBSA_dG_Bind_vdW>
-36.1311297701095

> <r_psp_Lig_Strain_Energy>
20.5190719445038

> <r_psp_Lig_Strain_Coulomb>
4.18472300416838

> <r_psp_Lig_Strain_Covalent>
10.4838522825321

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
1.31639206706908

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-2.25417622263527

> <r_psp_Lig_Strain_vdW>
6.78828081336958

> <r_psp_Ligand_Energy>
19.8587751946758

> <r_psp_Ligand_Coulomb>
4.45250401174343

> <r_psp_Ligand_Covalent>
19.5742881503039

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-3.4463305146487

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.98594966515162

> <r_psp_Ligand_vdW>
9.26426321242877

> <r_psp_Complex_Energy>
-34098.9592013813

> <r_psp_Complex_Coulomb>
-26455.8944322885

> <r_psp_Complex_Covalent>
4420.46446538613

> <r_psp_Complex_Hbond>
-550.131237599377

> <r_psp_Complex_Lipo>
-2177.03799731782

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.92539817505

> <r_psp_Complex_vdW>
-4050.18206739917

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-44.0860077866382

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.61584536140435

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0336325161954392

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.38342653276

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.8665080753271

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-42.9194105834836

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-0.942677433687495

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.41401615053124

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-5.5860700386752

> <r_i_glide_lipo>
-4.48744330526186

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.93487885314438

> <r_i_glide_erotb>
0.970278418171002

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2284

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   342.437

> <r_qp_dipole>
     9.155

> <r_qp_SASA>
   606.076

> <r_qp_FOSA>
   351.541

> <r_qp_FISA>
    90.154

> <r_qp_PISA>
   164.381

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1103.847

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     6.200

> <r_qp_dip^2/V>
   0.0759324

> <r_qp_ACxDN^.5/SA>
   0.0177184

> <r_qp_glob>
   0.8522697

> <r_qp_QPpolrz>
    35.739

> <r_qp_QPlogPC16>
    10.969

> <r_qp_QPlogPoct>
    20.137

> <r_qp_QPlogPw>
    12.086

> <r_qp_QPlogPo/w>
     2.932

> <r_qp_QPlogS>
    -4.046

> <r_qp_CIQPlogS>
    -3.937

> <r_qp_QPlogHERG>
    -4.706

> <r_qp_QPPCaco>
  1383.470

> <r_qp_QPlogBB>
    -0.626

> <r_qp_QPPMDCK>
   702.622

> <r_qp_QPlogKp>
    -2.026

> <r_qp_IP(eV)>
     8.500

> <r_qp_EA(eV)>
     0.532

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.123

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    77.193

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.290477524163829

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,49839942
                    3D
 Structure written by MMmdl.
 51 54  0  0  1  0            999 V2000
   -3.4285    1.6547   -0.2360 C   0  0  0  0  0  0
   -2.3459    0.7705   -0.1712 C   0  0  0  0  0  0
   -0.9969    1.2129   -0.0791 C   0  0  0  0  0  0
   -0.7507    2.5974   -0.0595 C   0  0  0  0  0  0
   -1.8253    3.4828   -0.1221 C   0  0  0  0  0  0
   -3.1343    3.0176   -0.2078 C   0  0  0  0  0  0
   -0.1515    0.0456   -0.0265 C   0  0  0  0  0  0
   -1.0040   -1.0668   -0.0919 C   0  0  0  0  0  0
   -2.3005   -0.6018   -0.1825 N   0  0  0  0  0  0
   -0.6621   -2.4791   -0.1014 C   0  0  0  0  0  0
   -1.7109   -3.3260   -0.0397 N   0  0  0  0  0  0
    0.5071   -2.8602   -0.1694 O   0  0  0  0  0  0
   -1.6295   -4.7879   -0.0086 C   0  0  0  0  0  0
   -1.0467   -5.3797    1.3030 C   0  0  0  0  0  0
   -1.0260   -6.9207    1.3326 C   0  0  0  0  0  0
   -2.3915   -7.5299    0.9768 C   0  0  0  0  0  0
   -2.8921   -7.0155   -0.3825 C   0  0  0  0  0  0
   -2.9476   -5.4758   -0.4408 C   0  0  0  0  0  0
   -4.4489    1.3077   -0.3057 H   0  0  0  0  0  0
    0.2579    2.9778    0.0059 H   0  0  0  0  0  0
   -1.6401    4.5469   -0.1048 H   0  0  0  0  0  0
   -3.9433    3.7319   -0.2555 H   0  0  0  0  0  0
   -3.0881   -1.2299   -0.2483 H   0  0  0  0  0  0
   -2.6309   -2.9358    0.0988 H   0  0  0  0  0  0
   -0.9175   -5.0697   -0.7888 H   0  0  0  0  0  0
   -0.0354   -5.0085    1.4742 H   0  0  0  0  0  0
   -1.6532   -5.0365    2.1427 H   0  0  0  0  0  0
   -0.2744   -7.2848    0.6302 H   0  0  0  0  0  0
   -0.7111   -7.2669    2.3179 H   0  0  0  0  0  0
   -2.3197   -8.6181    0.9588 H   0  0  0  0  0  0
   -3.1172   -7.2842    1.7535 H   0  0  0  0  0  0
   -2.2343   -7.3833   -1.1715 H   0  0  0  0  0  0
   -3.8788   -7.4295   -0.5941 H   0  0  0  0  0  0
   -3.7505   -5.1472    0.2213 H   0  0  0  0  0  0
   -3.2219   -5.1650   -1.4503 H   0  0  0  0  0  0
    4.1712    0.8205    1.1239 O   0  0  0  0  0  0
    3.4444   -0.3192    1.5416 C   0  0  0  0  0  0
    1.9188   -0.0602    1.5330 C   0  0  2  0  0  0
    1.3696    0.0832    0.0847 C   0  0  0  0  0  0
    1.4387    0.9916    2.5533 C   0  0  0  0  0  0
    0.7152   -0.1478    3.2787 C   0  0  0  0  0  0
    1.2266   -1.1428    2.2920 O   0  0  0  0  0  0
    5.1070    0.6063    1.1348 H   0  0  0  0  0  0
    3.6989   -1.1630    0.8992 H   0  0  0  0  0  0
    3.7798   -0.5843    2.5451 H   0  0  0  0  0  0
    1.7982   -0.7029   -0.5362 H   0  0  0  0  0  0
    1.7553    1.0054   -0.3514 H   0  0  0  0  0  0
    2.2336    1.4615    3.1334 H   0  0  0  0  0  0
    0.7833    1.7624    2.1515 H   0  0  0  0  0  0
    1.0991   -0.3973    4.2685 H   0  0  0  0  0  0
   -0.3743   -0.1236    3.2293 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 42  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
M  END
> <s_m_entry_id>
7275

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34113.2033512015

> <r_psp_Prime_Solv_GB>
-5189.77733484648

> <r_psp_Prime_Coulomb>
-26466.5958210156

> <r_psp_Prime_vdW>
-4052.64906512333

> <r_psp_Prime_Covalent>
4420.07382466341

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.78992003146

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.212500860554

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.764129735193

> <r_psp_Prime_Bond_SGB>
49979.8295654978

> <r_psp_Prime_Angle_Covalent>
2229.70078831433

> <r_psp_Prime_Angle_SGB>
-21652.422841075

> <r_psp_Prime_Torsion_Covalent>
1722.60890661389

> <r_psp_Prime_NB14_LJ>
4240.66633217155

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25627.7348127976

> <r_psp_Prime_NB14_SGB>
-15636.4364824648

> <r_psp_Prime_NBShort_LJ>
-7878.44683607568

> <r_psp_Prime_NBShort_Lipo>
-2177.78992003146

> <r_psp_Prime_NBShort_Elec>
-53110.8270477724

> <r_psp_Prime_NBShort_SGB>
18031.0418458458

> <r_psp_Prime_NBLong_LJ>
-414.868561219212

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.49641395924

> <r_psp_Prime_NBLong_SGB>
-1164.5717879418

> <r_psp_Prime_Self_SGB>
-34747.2176347085

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
199

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NAQF0zKFtDSDJdW09IXSlbQ0gyXVtDSDJdTzMpYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
27.118853

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,49839942-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
197

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.60458892160416

> <r_i_glide_ligand_efficiency>
-0.304183556864166

> <r_i_glide_ligand_efficiency_sa>
-0.889438114989174

> <r_i_glide_ligand_efficiency_ln>
-1.80251546556048

> <r_i_glide_gscore>
-7.60458892160416

> <r_i_glide_evdw>
-35.3028411865234

> <r_i_glide_ecoul>
-0.852021217346191

> <r_i_glide_energy>
-36.1548624038696

> <r_i_glide_einternal>
9.71932983398438

> <r_i_glide_emodel>
-46.0604689195762

> <i_i_glide_confnum>
176

> <i_i_glide_posenum>
63

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
49839942

> <s_rge_R1_s_m_title>
49839942

> <s_rge_R1_s_m_entry_id>
16115

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.116

> <s_rge_R1_s_m_smiles>
[*]CC1(CO)CCO1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
58

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
116

> <r_rge_R1_r_sd_MW>
102.1317

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
29.46

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.3742

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCC1(C)CCO1

> <i_rge_R1_i_sd_canvasUID>
64

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCC1(C)CCO1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
12d0d661efda97de6f34d0a88371d3bafe5cdf36903c731c99aa5c8b

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-35.6843591739234

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.37508415734192

> <r_psp_MMGBSA_dG_Bind_Covalent>
8.74481552660382

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.114895777373135

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.2430682022778

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
26.833341222019

> <r_psp_MMGBSA_dG_Bind_vdW>
-41.5294677854708

> <r_psp_Lig_Strain_Energy>
15.6602787177651

> <r_psp_Lig_Strain_Coulomb>
3.34371539200288

> <r_psp_Lig_Strain_Covalent>
8.74501639471746

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.00943076088582018

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.613765205255362

> <r_psp_Lig_Strain_vdW>
4.1758813754143

> <r_psp_Ligand_Energy>
17.7320487061711

> <r_psp_Ligand_Coulomb>
-3.30492291523474

> <r_psp_Ligand_Covalent>
20.9224833153956

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.02221949170427

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.0588957059129

> <r_psp_Ligand_vdW>
12.1956035036274

> <r_psp_Complex_Energy>
-34113.2033512015

> <r_psp_Complex_Coulomb>
-26466.5958210156

> <r_psp_Complex_Covalent>
4420.07382466341

> <r_psp_Complex_Hbond>
-550.212500860554

> <r_psp_Complex_Lipo>
-2177.78992003146

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.77733484648

> <r_psp_Complex_vdW>
-4052.64906512333

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-51.3446378916342

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-7.71879954938413

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.114895777372908

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.2524989631584

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
27.4471064272766

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-45.7053491608899

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.42737436695694

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.14106155043541

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.45826249817112

> <r_i_glide_lipo>
-4.78980418755203

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.89211791029504

> <r_i_glide_erotb>
0.970278418171002

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2200

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   342.437

> <r_qp_dipole>
     4.510

> <r_qp_SASA>
   627.353

> <r_qp_FOSA>
   377.730

> <r_qp_FISA>
    88.892

> <r_qp_PISA>
   160.730

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1125.298

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     6.200

> <r_qp_dip^2/V>
   0.0180767

> <r_qp_ACxDN^.5/SA>
   0.0171175

> <r_qp_glob>
   0.8339981

> <r_qp_QPpolrz>
    36.563

> <r_qp_QPlogPC16>
    11.108

> <r_qp_QPlogPoct>
    19.560

> <r_qp_QPlogPw>
    12.104

> <r_qp_QPlogPo/w>
     3.050

> <r_qp_QPlogS>
    -4.389

> <r_qp_CIQPlogS>
    -3.937

> <r_qp_QPlogHERG>
    -4.985

> <r_qp_QPPCaco>
  1422.121

> <r_qp_QPlogBB>
    -0.650

> <r_qp_QPPMDCK>
   723.863

> <r_qp_QPlogKp>
    -2.016

> <r_qp_IP(eV)>
     8.329

> <r_qp_EA(eV)>
     0.346

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.160

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    78.743

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.135016211120655

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,49839942
                    3D
 Structure written by MMmdl.
 51 54  0  0  1  0            999 V2000
   -3.1639   -1.4500   -0.2345 C   0  0  0  0  0  0
   -2.0725   -0.5763   -0.1748 C   0  0  0  0  0  0
   -0.7249   -1.0328   -0.2370 C   0  0  0  0  0  0
   -0.4866   -2.4132   -0.3497 C   0  0  0  0  0  0
   -1.5721   -3.2855   -0.4080 C   0  0  0  0  0  0
   -2.8799   -2.8107   -0.3533 C   0  0  0  0  0  0
    0.1145    0.1338   -0.1623 C   0  0  0  0  0  0
   -0.7156    1.2482   -0.0230 C   0  0  0  0  0  0
   -2.0167    0.7950   -0.0531 N   0  0  0  0  0  0
   -0.3975    2.6552    0.0726 C   0  0  0  0  0  0
    0.9150    2.9333    0.1920 N   0  0  0  0  0  0
   -1.2808    3.5155    0.0527 O   0  0  0  0  0  0
    1.5043    4.2716    0.2702 C   0  0  0  0  0  0
    2.9344    4.2726    0.8624 C   0  0  0  0  0  0
    3.5781    5.6715    0.9292 C   0  0  0  0  0  0
    3.5133    6.4056   -0.4197 C   0  0  0  0  0  0
    2.0681    6.4943   -0.9350 C   0  0  0  0  0  0
    1.3948    5.1111   -1.0312 C   0  0  0  0  0  0
   -4.1834   -1.0961   -0.1891 H   0  0  0  0  0  0
    0.5215   -2.7988   -0.3912 H   0  0  0  0  0  0
   -1.3964   -4.3477   -0.4969 H   0  0  0  0  0  0
   -3.6965   -3.5162   -0.4016 H   0  0  0  0  0  0
   -2.7998    1.4295    0.0138 H   0  0  0  0  0  0
    1.5667    2.1634    0.1352 H   0  0  0  0  0  0
    0.9122    4.8168    1.0101 H   0  0  0  0  0  0
    2.9318    3.8276    1.8588 H   0  0  0  0  0  0
    3.5741    3.6472    0.2388 H   0  0  0  0  0  0
    3.0710    6.2667    1.6900 H   0  0  0  0  0  0
    4.6157    5.5856    1.2543 H   0  0  0  0  0  0
    3.9341    7.4067   -0.3191 H   0  0  0  0  0  0
    4.1328    5.8850   -1.1517 H   0  0  0  0  0  0
    1.4861    7.1322   -0.2677 H   0  0  0  0  0  0
    2.0510    6.9831   -1.9100 H   0  0  0  0  0  0
    1.8719    4.5610   -1.8439 H   0  0  0  0  0  0
    0.3498    5.2461   -1.3128 H   0  0  0  0  0  0
    1.4839    0.1452   -0.1944 O   0  0  0  0  0  0
    2.0253   -0.2205   -1.4605 C   0  0  0  0  0  0
    3.5623   -0.3306   -1.3665 C   0  0  2  0  0  0
    4.2129    0.9670   -0.8493 C   0  0  0  0  0  0
    4.2415   -0.9398   -2.6044 C   0  0  0  0  0  0
    4.6301   -2.1268   -1.7150 C   0  0  0  0  0  0
    3.9645   -1.5010   -0.5357 O   0  0  0  0  0  0
    1.6135   -1.1699   -1.8076 H   0  0  0  0  0  0
    1.7537    0.5321   -2.2038 H   0  0  0  0  0  0
    3.9715    1.8129   -1.4936 H   0  0  0  0  0  0
    5.2991    0.8797   -0.8088 H   0  0  0  0  0  0
    3.8706    1.2053    0.1581 H   0  0  0  0  0  0
    3.5638   -1.1893   -3.4220 H   0  0  0  0  0  0
    5.0861   -0.3685   -2.9912 H   0  0  0  0  0  0
    4.1357   -3.0719   -1.9442 H   0  0  0  0  0  0
    5.6957   -2.2346   -1.5077 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 43  1  0  0  0
 37 44  1  0  0  0
 38 42  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 39 45  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
M  END
> <s_m_entry_id>
7581

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34118.3132890355

> <r_psp_Prime_Solv_GB>
-5190.31606010296

> <r_psp_Prime_Coulomb>
-26470.7180697436

> <r_psp_Prime_vdW>
-4054.96910485258

> <r_psp_Prime_Covalent>
4419.03626716277

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2174.99533806906

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.09844944254

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.117192773308

> <r_psp_Prime_Bond_SGB>
49969.0026252823

> <r_psp_Prime_Angle_Covalent>
2227.15609908262

> <r_psp_Prime_Angle_SGB>
-21652.3102433747

> <r_psp_Prime_Torsion_Covalent>
1723.76297530684

> <r_psp_Prime_NB14_LJ>
4239.41385095166

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25562.1216853215

> <r_psp_Prime_NB14_SGB>
-15619.939875222

> <r_psp_Prime_NBShort_LJ>
-7879.67674653874

> <r_psp_Prime_NBShort_Lipo>
-2174.99533806906

> <r_psp_Prime_NBShort_Elec>
-53050.38720997

> <r_psp_Prime_NBShort_SGB>
18016.5216034967

> <r_psp_Prime_NBLong_LJ>
-414.70620926549

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.54745490483

> <r_psp_Prime_NBLong_SGB>
-1164.73121584144

> <r_psp_Prime_Self_SGB>
-34738.8589544438

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
505

> <i_lp_mmshare_version>
53156

> <s_epik_input>
TzFbQ0gyXVtDSDJdW0NAQF0xKFtDSDNdKVtDSDJdT2MoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
25.406047

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,49839942-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
196

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-7.49536762383157

> <r_i_glide_ligand_efficiency>
-0.299814704953263

> <r_i_glide_ligand_efficiency_sa>
-0.876663514519774

> <r_i_glide_ligand_efficiency_ln>
-1.77662674489021

> <r_i_glide_gscore>
-7.49536762383157

> <r_i_glide_evdw>
-39.4690933227539

> <r_i_glide_ecoul>
-1.10352027416229

> <r_i_glide_energy>
-40.5726135969162

> <r_i_glide_einternal>
3.23358941078186

> <r_i_glide_emodel>
-55.8956916482871

> <i_i_glide_confnum>
315

> <i_i_glide_posenum>
387

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
49839942

> <s_rge_R1_s_m_title>
49839942

> <s_rge_R1_s_m_entry_id>
16114

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.116

> <s_rge_R1_s_m_smiles>
[*]OCC1(C)CCO1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
58

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
116

> <r_rge_R1_r_sd_MW>
102.1317

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
29.46

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.3742

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCC1(C)CCO1

> <i_rge_R1_i_sd_canvasUID>
64

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCC1(C)CCO1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
351db9aee298719f5bc5011b393a984abf652991b04e3667527d4d15

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-36.6577331723965

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.87344153618687

> <r_psp_MMGBSA_dG_Bind_Covalent>
8.53520900180774

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.000844359359348346

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.7452184958233

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
26.8708599373977

> <r_psp_MMGBSA_dG_Bind_vdW>
-42.4442977201356

> <r_psp_Lig_Strain_Energy>
11.5585184319922

> <r_psp_Lig_Strain_Coulomb>
-0.011371701642755

> <r_psp_Lig_Strain_Covalent>
8.53540986991931

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.140158618945231

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.738258488944396

> <r_psp_Lig_Strain_vdW>
3.63258013371482

> <r_psp_Ligand_Energy>
13.59548487065

> <r_psp_Ligand_Coulomb>
-4.92881426442846

> <r_psp_Ligand_Covalent>
20.0945323395526

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.72548723575476

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.6351396777676

> <r_psp_Ligand_vdW>
10.7903937090481

> <r_psp_Complex_Energy>
-34118.3132890355

> <r_psp_Complex_Coulomb>
-26470.7180697436

> <r_psp_Complex_Covalent>
4419.03626716277

> <r_psp_Complex_Hbond>
-550.09844944254

> <r_psp_Complex_Lipo>
-2174.99533806906

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.31606010296

> <r_psp_Complex_vdW>
-4054.96910485258

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.2162516043318

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.86206983458396

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.000844359359120972

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.8853771147637

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
27.6091184263441

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.076877853855

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.46630932689586

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.19946399034379

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.68898130547413

> <r_i_glide_lipo>
-4.4284218365941

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.89824149814644

> <r_i_glide_erotb>
0.970278418171002

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2269

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   342.437

> <r_qp_dipole>
     4.868

> <r_qp_SASA>
   610.925

> <r_qp_FOSA>
   376.319

> <r_qp_FISA>
    63.569

> <r_qp_PISA>
   171.037

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1118.651

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.250

> <r_qp_dip^2/V>
   0.0211845

> <r_qp_ACxDN^.5/SA>
   0.0121531

> <r_qp_glob>
   0.8530478

> <r_qp_QPpolrz>
    37.037

> <r_qp_QPlogPC16>
    10.740

> <r_qp_QPlogPoct>
    17.794

> <r_qp_QPlogPw>
     9.783

> <r_qp_QPlogPo/w>
     3.736

> <r_qp_QPlogS>
    -4.643

> <r_qp_CIQPlogS>
    -4.346

> <r_qp_QPlogHERG>
    -4.726

> <r_qp_QPPCaco>
  2472.136

> <r_qp_QPlogBB>
    -0.320

> <r_qp_QPPMDCK>
  1315.875

> <r_qp_QPlogKp>
    -1.609

> <r_qp_IP(eV)>
     8.374

> <r_qp_EA(eV)>
     0.495

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.406

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    67.303

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.191913029229222

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,49839942
                    3D
 Structure written by MMmdl.
 51 54  0  0  1  0            999 V2000
   -3.3813   -1.7054   -0.7270 C   0  0  0  0  0  0
   -2.3373   -0.7844   -0.5860 C   0  0  0  0  0  0
   -0.9872   -1.1862   -0.3728 C   0  0  0  0  0  0
   -0.7008   -2.5597   -0.2886 C   0  0  0  0  0  0
   -1.7393   -3.4788   -0.4278 C   0  0  0  0  0  0
   -3.0486   -3.0576   -0.6436 C   0  0  0  0  0  0
   -0.2032    0.0184   -0.2902 C   0  0  0  0  0  0
   -1.0697    1.1020   -0.4110 C   0  0  0  0  0  0
   -2.3375    0.5930   -0.6114 N   0  0  0  0  0  0
   -0.7455    2.5124   -0.4120 C   0  0  0  0  0  0
   -1.8054    3.3437   -0.3453 N   0  0  0  0  0  0
    0.4222    2.8997   -0.4780 O   0  0  0  0  0  0
   -1.7450    4.8067   -0.3156 C   0  0  0  0  0  0
   -3.0826    5.4734   -0.7205 C   0  0  0  0  0  0
   -3.0498    7.0137   -0.6677 C   0  0  0  0  0  0
   -2.5287    7.5386    0.6795 C   0  0  0  0  0  0
   -1.1460    6.9527    1.0073 C   0  0  0  0  0  0
   -1.1422    5.4115    0.9812 C   0  0  0  0  0  0
   -4.4021   -1.3933   -0.8911 H   0  0  0  0  0  0
    0.3073   -2.9064   -0.1164 H   0  0  0  0  0  0
   -1.5257   -4.5359   -0.3664 H   0  0  0  0  0  0
   -3.8279   -3.7985   -0.7463 H   0  0  0  0  0  0
   -3.1367    1.1936   -0.7513 H   0  0  0  0  0  0
   -2.7176    2.9400   -0.1940 H   0  0  0  0  0  0
   -1.0547    5.0974   -1.1119 H   0  0  0  0  0  0
   -3.3753    5.1537   -1.7219 H   0  0  0  0  0  0
   -3.8649    5.1349   -0.0390 H   0  0  0  0  0  0
   -2.4153    7.3895   -1.4718 H   0  0  0  0  0  0
   -4.0472    7.4115   -0.8594 H   0  0  0  0  0  0
   -2.4761    8.6279    0.6594 H   0  0  0  0  0  0
   -3.2341    7.2814    1.4713 H   0  0  0  0  0  0
   -0.4159    7.3267    0.2876 H   0  0  0  0  0  0
   -0.8154    7.3069    1.9845 H   0  0  0  0  0  0
   -1.7228    5.0603    1.8357 H   0  0  0  0  0  0
   -0.1209    5.0583    1.1283 H   0  0  0  0  0  0
    1.1507    0.0982   -0.0977 O   0  0  0  0  0  0
    1.9122   -0.4272   -1.1809 C   0  0  0  0  0  0
    3.4019   -0.0828   -0.9765 C   0  0  1  0  0  0
    3.6717    1.4273   -1.1172 C   0  0  0  0  0  0
    4.0701   -0.7552    0.2345 C   0  0  0  0  0  0
    4.9264   -1.5382   -0.7670 C   0  0  0  0  0  0
    4.2575   -0.8613   -1.9161 O   0  0  0  0  0  0
    1.7925   -1.5100   -1.2343 H   0  0  0  0  0  0
    1.5668   -0.0238   -2.1357 H   0  0  0  0  0  0
    3.1319    1.9971   -0.3604 H   0  0  0  0  0  0
    3.3586    1.7946   -2.0949 H   0  0  0  0  0  0
    4.7325    1.6538   -1.0058 H   0  0  0  0  0  0
    4.6312   -0.0790    0.8806 H   0  0  0  0  0  0
    3.4038   -1.3713    0.8393 H   0  0  0  0  0  0
    5.9889   -1.2917   -0.7760 H   0  0  0  0  0  0
    4.7304   -2.6099   -0.8208 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 43  1  0  0  0
 37 44  1  0  0  0
 38 42  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 39 45  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
M  END
> <s_m_entry_id>
7691

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34123.5158922165

> <r_psp_Prime_Solv_GB>
-5188.58885992052

> <r_psp_Prime_Coulomb>
-26464.5139008334

> <r_psp_Prime_vdW>
-4061.76203535842

> <r_psp_Prime_Covalent>
4414.32432180028

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.61842424042

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.104459676529

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.968841941125

> <r_psp_Prime_Bond_SGB>
49972.2617988375

> <r_psp_Prime_Angle_Covalent>
2225.27770056321

> <r_psp_Prime_Angle_SGB>
-21653.2106366391

> <r_psp_Prime_Torsion_Covalent>
1722.07777929594

> <r_psp_Prime_NB14_LJ>
4237.86239590316

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25564.0027860785

> <r_psp_Prime_NB14_SGB>
-15623.2105695292

> <r_psp_Prime_NBShort_LJ>
-7884.69105912663

> <r_psp_Prime_NBShort_Lipo>
-2176.61842424042

> <r_psp_Prime_NBShort_Elec>
-53044.2004730544

> <r_psp_Prime_NBShort_SGB>
18022.2097244233

> <r_psp_Prime_NBLong_LJ>
-414.933372134955

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1015.68378614252

> <r_psp_Prime_NBLong_SGB>
-1165.32378662925

> <r_psp_Prime_Self_SGB>
-34741.3153903837

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
615

> <i_lp_mmshare_version>
53156

> <s_epik_input>
TzFbQ0gyXVtDSDJdW0NAXTEoW0NIM10pW0NIMl1PYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
28.946131

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,49839942-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
195

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.63030650078997

> <r_i_glide_ligand_efficiency>
-0.345212260031599

> <r_i_glide_ligand_efficiency_sa>
-1.0094067706979

> <r_i_glide_ligand_efficiency_ln>
-2.04564127010294

> <r_i_glide_gscore>
-8.63030650078997

> <r_i_glide_evdw>
-40.2415428161621

> <r_i_glide_ecoul>
-0.862323880195618

> <r_i_glide_energy>
-41.1038666963577

> <r_i_glide_einternal>
7.11164951324463

> <r_i_glide_emodel>
-58.8857916063698

> <i_i_glide_confnum>
211

> <i_i_glide_posenum>
262

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
49839942

> <s_rge_R1_s_m_title>
49839942

> <s_rge_R1_s_m_entry_id>
16114

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.116

> <s_rge_R1_s_m_smiles>
[*]OCC1(C)CCO1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
58

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
116

> <r_rge_R1_r_sd_MW>
102.1317

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
29.46

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.3742

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCC1(C)CCO1

> <i_rge_R1_i_sd_canvasUID>
64

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCC1(C)CCO1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
86d8cc6d663464d90c36fd75be5ccfce81e130eaa3868da19d0b5a81

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-44.1459138758801

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.9353755757038

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.335677709847

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00685459334806637

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.2996777255285

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
31.493952320071

> <r_psp_MMGBSA_dG_Bind_vdW>
-49.7336360111358

> <r_psp_Lig_Strain_Energy>
4.63994907767838

> <r_psp_Lig_Strain_Coulomb>
2.82734889399286

> <r_psp_Lig_Strain_Covalent>
3.33587857796105

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.111767345836079

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.10906842774651

> <r_psp_Lig_Strain_vdW>
-0.525977312365143

> <r_psp_Ligand_Energy>
15.8810623931583

> <r_psp_Ligand_Coulomb>
-0.662711314648703

> <r_psp_Ligand_Covalent>
20.5821182690211

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.79411417741282

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-13.5310318780025

> <r_psp_Ligand_vdW>
11.2868014942012

> <r_psp_Complex_Energy>
-34123.5158922165

> <r_psp_Complex_Coulomb>
-26464.5139008334

> <r_psp_Complex_Covalent>
4414.32432180028

> <r_psp_Complex_Hbond>
-550.104459676529

> <r_psp_Complex_Lipo>
-2176.61842424042

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.58885992052

> <r_psp_Complex_vdW>
-4061.76203535842

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.7858629535112

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-7.76272446973599

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.006854593347839

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.4114450713596

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
32.6030207478198

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.207658698775

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.7658365550352

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.6487548325528

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.4639045348672

> <r_i_glide_lipo>
-5.43011176512

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.02904743100352

> <r_i_glide_erotb>
0.970278418171002

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
830

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   342.437

> <r_qp_dipole>
     7.268

> <r_qp_SASA>
   639.464

> <r_qp_FOSA>
   425.717

> <r_qp_FISA>
    42.256

> <r_qp_PISA>
   171.491

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1140.974

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.250

> <r_qp_dip^2/V>
   0.0462985

> <r_qp_ACxDN^.5/SA>
   0.0116107

> <r_qp_glob>
   0.8257832

> <r_qp_QPpolrz>
    37.935

> <r_qp_QPlogPC16>
    10.771

> <r_qp_QPlogPoct>
    18.254

> <r_qp_QPlogPw>
     9.710

> <r_qp_QPlogPo/w>
     4.006

> <r_qp_QPlogS>
    -5.130

> <r_qp_CIQPlogS>
    -4.346

> <r_qp_QPlogHERG>
    -5.169

> <r_qp_QPPCaco>
  3937.187

> <r_qp_QPlogBB>
    -0.151

> <r_qp_QPPMDCK>
  2176.084

> <r_qp_QPlogKp>
    -1.214

> <r_qp_IP(eV)>
     8.445

> <r_qp_EA(eV)>
     0.524

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.448

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    68.325

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.155208272169512

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,49862210
                    3D
 Structure written by MMmdl.
 55 57  0  0  1  0            999 V2000
   -1.6911    4.5339    1.6094 C   0  0  0  0  0  0
   -1.3073    3.5469    0.6945 C   0  0  0  0  0  0
   -0.8300    2.2698    1.0998 C   0  0  0  0  0  0
   -0.7399    1.9964    2.4758 C   0  0  0  0  0  0
   -1.1232    2.9750    3.3910 C   0  0  0  0  0  0
   -1.5888    4.2152    2.9635 C   0  0  0  0  0  0
   -0.5338    1.5113   -0.0887 C   0  0  0  0  0  0
   -0.8310    2.3424   -1.1793 C   0  0  0  0  0  0
   -1.2870    3.5461   -0.6790 N   0  0  0  0  0  0
   -0.6826    2.0731   -2.5996 C   0  0  0  0  0  0
   -1.1193    3.0499   -3.4218 N   0  0  0  0  0  0
   -0.1982    1.0171   -3.0087 O   0  0  0  0  0  0
   -1.0699    3.0252   -4.8857 C   0  0  0  0  0  0
   -2.0326    4.0468   -5.5380 C   0  0  0  0  0  0
   -1.9844    4.0475   -7.0787 C   0  0  0  0  0  0
   -0.5507    4.1823   -7.6166 C   0  0  0  0  0  0
    0.3643    3.0897   -7.0409 C   0  0  0  0  0  0
    0.3558    3.0706   -5.4996 C   0  0  0  0  0  0
   -2.0516    5.5012    1.2915 H   0  0  0  0  0  0
   -0.3809    1.0400    2.8262 H   0  0  0  0  0  0
   -1.0591    2.7680    4.4494 H   0  0  0  0  0  0
   -1.8783    4.9500    3.7007 H   0  0  0  0  0  0
   -1.5586    4.3063   -1.2850 H   0  0  0  0  0  0
   -1.4265    3.9184   -3.0102 H   0  0  0  0  0  0
   -1.4740    2.0533   -5.1815 H   0  0  0  0  0  0
   -3.0568    3.8624   -5.2101 H   0  0  0  0  0  0
   -1.7669    5.0485   -5.1960 H   0  0  0  0  0  0
   -2.4251    3.1223   -7.4534 H   0  0  0  0  0  0
   -2.6041    4.8562   -7.4678 H   0  0  0  0  0  0
   -0.5554    4.1276   -8.7060 H   0  0  0  0  0  0
   -0.1530    5.1660   -7.3616 H   0  0  0  0  0  0
    0.0425    2.1161   -7.4144 H   0  0  0  0  0  0
    1.3832    3.2299   -7.4038 H   0  0  0  0  0  0
    0.8606    3.9724   -5.1499 H   0  0  0  0  0  0
    0.9503    2.2239   -5.1542 H   0  0  0  0  0  0
    0.0096    0.0874   -0.0783 C   0  0  0  0  0  0
    1.5427    0.0175    0.1080 C   0  0  2  0  0  0
    2.1818    0.7083   -0.9532 O   0  0  0  0  0  0
    2.0416   -1.4470    0.1823 C   0  0  0  0  0  0
    3.5872   -1.5579    0.2087 N   0  3  0  0  0  0
    4.2301   -0.8955    1.4442 C   0  0  0  0  0  0
    4.0453   -3.0224    0.0692 C   0  0  0  0  0  0
    1.7828    0.5288    1.0410 H   0  0  0  0  0  0
   -0.4691   -0.4745    0.7249 H   0  0  0  0  0  0
   -0.2749   -0.4555   -0.9794 H   0  0  0  0  0  0
    1.8081    0.4043   -1.7843 H   0  0  0  0  0  0
    1.7014   -1.9528    1.0878 H   0  0  0  0  0  0
    1.7158   -2.0211   -0.6871 H   0  0  0  0  0  0
    3.8186   -1.3771    2.3325 H   0  0  0  0  0  0
    3.9942    0.1680    1.4122 H   0  0  0  0  0  0
    5.3080   -1.0446    1.3690 H   0  0  0  0  0  0
    3.6806   -3.5700    0.9397 H   0  0  0  0  0  0
    5.1352   -3.0197    0.0224 H   0  0  0  0  0  0
    3.6205   -3.4093   -0.8579 H   0  0  0  0  0  0
    3.9283   -1.0649   -0.6053 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 43  1  0  0  0
 38 46  1  0  0  0
 39 40  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 55  1  0  0  0
 41 49  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
 42 54  1  0  0  0
M  CHG  1  40   1
M  END
> <s_m_entry_id>
7302

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34097.2414518963

> <r_psp_Prime_Solv_GB>
-5262.11426718114

> <r_psp_Prime_Coulomb>
-26393.3320792514

> <r_psp_Prime_vdW>
-4045.2359302873

> <r_psp_Prime_Covalent>
4429.25772842914

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.9311941245

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.633175493558

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.850148420439

> <r_psp_Prime_Bond_SGB>
49967.7984474701

> <r_psp_Prime_Angle_Covalent>
2229.21886121876

> <r_psp_Prime_Angle_SGB>
-21648.9898758958

> <r_psp_Prime_Torsion_Covalent>
1732.18871878994

> <r_psp_Prime_NB14_LJ>
4241.74567439284

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25598.2138328602

> <r_psp_Prime_NB14_SGB>
-15626.1956685782

> <r_psp_Prime_NBShort_LJ>
-7871.59390783052

> <r_psp_Prime_NBShort_Lipo>
-2178.9311941245

> <r_psp_Prime_NBShort_Elec>
-53048.0256280533

> <r_psp_Prime_NBShort_SGB>
17996.0944488286

> <r_psp_Prime_NBLong_LJ>
-415.38769684962

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1056.4797159417

> <r_psp_Prime_NBLong_SGB>
-1211.66706206065

> <r_psp_Prime_Self_SGB>
-34739.1545569453

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
226

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NASF0oW09IXSlbQ0gyXU4oW0NIM10pW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_epik_Ionization_Penalty>
  0.0820

> <r_epik_Ionization_Penalty_Charging>
  0.0820

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0727

> <r_epik_Charging_Adjusted_Penalty>
0.15466787410121

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
41.428449

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,49862210-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1855

> <i_i_glide_rotatable_bonds>
8

> <r_i_docking_score>
-7.65089740809398

> <r_i_glide_ligand_efficiency>
-0.306035896323759

> <r_i_glide_ligand_efficiency_sa>
-0.894854388420403

> <r_i_glide_ligand_efficiency_ln>
-1.81349196461192

> <r_i_glide_gscore>
-7.72359740809398

> <r_i_glide_evdw>
-38.9806137084961

> <r_i_glide_ecoul>
-1.68656837940216

> <r_i_glide_energy>
-40.6671820878983

> <r_i_glide_einternal>
8.32155609130859

> <r_i_glide_emodel>
-51.9532872232741

> <i_i_glide_confnum>
12

> <i_i_glide_posenum>
39

> <r_i_glide_eff_state_penalty>
0.0727

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
49862210

> <s_rge_R1_s_m_title>
49862210

> <s_rge_R1_s_m_entry_id>
17542

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.812

> <s_rge_R1_s_m_smiles>
[*]CC(O)CN(C)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
667

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
812

> <r_rge_R1_r_sd_MW>
103.1628

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
23.47

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.1582

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(O)CN(C)C

> <i_rge_R1_i_sd_canvasUID>
753

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(O)CN(C)C

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
d59cea459b9cd4e3badb53da527839e319ddecbc0af619c0b2460226

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-35.1822226429285

> <r_psp_MMGBSA_dG_Bind_Coulomb>
50.0288092317787

> <r_psp_MMGBSA_dG_Bind_Covalent>
13.2961680819008

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.535570410376977

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.5771598680531

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-36.6070250484299

> <r_psp_MMGBSA_dG_Bind_vdW>
-34.7874446296651

> <r_psp_Lig_Strain_Energy>
18.1355802590991

> <r_psp_Lig_Strain_Coulomb>
-1.11386504991135

> <r_psp_Lig_Strain_Covalent>
13.2963689500142

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.194420844639803

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.160107091219686

> <r_psp_Lig_Strain_vdW>
6.3076042948557

> <r_psp_Ligand_Energy>
33.1918114803848

> <r_psp_Ligand_Coulomb>
15.5549254597838

> <r_psp_Ligand_Covalent>
25.5550345258263

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.82940191896237

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-18.9554617701198

> <r_psp_Ligand_vdW>
12.8667151838569

> <r_psp_Complex_Energy>
-34097.2414518963

> <r_psp_Complex_Coulomb>
-26393.3320792514

> <r_psp_Complex_Covalent>
4429.25772842914

> <r_psp_Complex_Hbond>
-550.633175493558

> <r_psp_Complex_Lipo>
-2178.9311941245

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5262.11426718114

> <r_psp_Complex_vdW>
-4045.2359302873

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-53.3178029019764

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
51.1426742816475

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.535570410376749

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.3827390234082

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-36.4469179572079

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-41.0950489245256

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.40728890571714

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.11093335857571

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.33924109250778

> <r_i_glide_lipo>
-4.47323451042883

> <r_i_glide_hbond>
-0.202247338327544

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.80620966530083

> <r_i_glide_erotb>
0.960110048298352

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2169

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   343.468

> <r_qp_dipole>
     5.905

> <r_qp_SASA>
   691.173

> <r_qp_FOSA>
   444.783

> <r_qp_FISA>
    74.800

> <r_qp_PISA>
   171.589

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1210.206

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     6.200

> <r_qp_dip^2/V>
   0.0288123

> <r_qp_ACxDN^.5/SA>
   0.0155369

> <r_qp_glob>
   0.7946051

> <r_qp_QPpolrz>
    39.422

> <r_qp_QPlogPC16>
    11.916

> <r_qp_QPlogPoct>
    20.489

> <r_qp_QPlogPw>
    12.015

> <r_qp_QPlogPo/w>
     3.117

> <r_qp_QPlogS>
    -4.058

> <r_qp_CIQPlogS>
    -3.103

> <r_qp_QPlogHERG>
    -6.400

> <r_qp_QPPCaco>
   482.469

> <r_qp_QPlogBB>
    -0.250

> <r_qp_QPPMDCK>
   248.942

> <r_qp_QPlogKp>
    -3.684

> <r_qp_IP(eV)>
     8.412

> <r_qp_EA(eV)>
     0.461

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.295

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    93.224

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    72.549

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00622255174119727

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,49862210
                    3D
 Structure written by MMmdl.
 55 57  0  0  1  0            999 V2000
    3.5839   -4.3035   -1.4448 C   0  0  0  0  0  0
    3.0169   -3.2962   -0.6562 C   0  0  0  0  0  0
    2.4551   -2.1141   -1.2169 C   0  0  0  0  0  0
    2.4790   -1.9523   -2.6121 C   0  0  0  0  0  0
    3.0461   -2.9529   -3.3996 C   0  0  0  0  0  0
    3.5843   -4.1016   -2.8252 C   0  0  0  0  0  0
    1.9552   -1.3291   -0.1229 C   0  0  0  0  0  0
    2.2747   -1.9980    1.0635 C   0  0  0  0  0  0
    2.8686   -3.1900    0.7094 N   0  0  0  0  0  0
    1.9933   -1.6670    2.4420 C   0  0  0  0  0  0
    1.6233   -0.3894    2.6517 N   0  0  0  0  0  0
    2.1040   -2.5052    3.3391 O   0  0  0  0  0  0
    1.2437    0.1970    3.9388 C   0  0  0  0  0  0
    1.2602    1.7453    3.9272 C   0  0  0  0  0  0
    0.8374    2.3820    5.2652 C   0  0  0  0  0  0
   -0.5012    1.8253    5.7747 C   0  0  0  0  0  0
   -0.4525    0.2944    5.8974 C   0  0  0  0  0  0
   -0.0475   -0.3872    4.5756 C   0  0  0  0  0  0
    4.0072   -5.1989   -1.0136 H   0  0  0  0  0  0
    2.0626   -1.0691   -3.0733 H   0  0  0  0  0  0
    3.0678   -2.8367   -4.4735 H   0  0  0  0  0  0
    4.0150   -4.8564   -3.4668 H   0  0  0  0  0  0
    3.1587   -3.8636    1.4038 H   0  0  0  0  0  0
    1.5168    0.2070    1.8438 H   0  0  0  0  0  0
    2.0436   -0.0698    4.6346 H   0  0  0  0  0  0
    2.2503    2.1109    3.6509 H   0  0  0  0  0  0
    0.5675    2.1003    3.1634 H   0  0  0  0  0  0
    1.6123    2.2013    6.0120 H   0  0  0  0  0  0
    0.7709    3.4652    5.1558 H   0  0  0  0  0  0
   -0.7448    2.2681    6.7413 H   0  0  0  0  0  0
   -1.3035    2.1145    5.0941 H   0  0  0  0  0  0
    0.2593    0.0179    6.6771 H   0  0  0  0  0  0
   -1.4215   -0.0824    6.2275 H   0  0  0  0  0  0
   -0.8721   -0.2684    3.8723 H   0  0  0  0  0  0
    0.0618   -1.4576    4.7529 H   0  0  0  0  0  0
   -0.7180   -0.7950   -1.4190 C   0  0  0  0  0  0
   -0.0900   -0.1497   -0.1640 C   0  0  1  0  0  0
    1.3365   -0.1115   -0.2477 O   0  0  0  0  0  0
   -0.5292    1.3169    0.0492 C   0  0  0  0  0  0
   -2.0536    1.4638    0.2792 N   0  3  0  0  0  0
   -2.5392    0.8327    1.6008 C   0  0  0  0  0  0
   -2.4855    2.9413    0.1965 C   0  0  0  0  0  0
   -0.3722   -0.7355    0.7119 H   0  0  0  0  0  0
   -1.8067   -0.7903   -1.3696 H   0  0  0  0  0  0
   -0.4126   -1.8357   -1.5277 H   0  0  0  0  0  0
   -0.4224   -0.2666   -2.3260 H   0  0  0  0  0  0
   -0.0524    1.7761    0.9160 H   0  0  0  0  0  0
   -0.3018    1.9175   -0.8335 H   0  0  0  0  0  0
   -1.9984    1.3140    2.4171 H   0  0  0  0  0  0
   -2.3420   -0.2377    1.5591 H   0  0  0  0  0  0
   -3.6123    1.0135    1.6728 H   0  0  0  0  0  0
   -1.9851    3.4805    1.0026 H   0  0  0  0  0  0
   -3.5706    2.9710    0.3048 H   0  0  0  0  0  0
   -2.1863    3.3141   -0.7840 H   0  0  0  0  0  0
   -2.5171    0.9805   -0.4779 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 46  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 43  1  0  0  0
 39 40  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 55  1  0  0  0
 41 49  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
 42 54  1  0  0  0
M  CHG  1  40   1
M  END
> <s_m_entry_id>
7417

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34109.6650346512

> <r_psp_Prime_Solv_GB>
-5236.74292219773

> <r_psp_Prime_Coulomb>
-26421.9066844295

> <r_psp_Prime_vdW>
-4054.00400212392

> <r_psp_Prime_Covalent>
4426.45312030669

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.10765081929

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.104361399933

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.511837349014

> <r_psp_Prime_Bond_SGB>
49962.2628430643

> <r_psp_Prime_Angle_Covalent>
2230.44674746759

> <r_psp_Prime_Angle_SGB>
-21648.3102464128

> <r_psp_Prime_Torsion_Covalent>
1728.49453549009

> <r_psp_Prime_NB14_LJ>
4241.86336062994

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25573.0180456751

> <r_psp_Prime_NB14_SGB>
-15622.0242753092

> <r_psp_Prime_NBShort_LJ>
-7881.02824486336

> <r_psp_Prime_NBShort_Lipo>
-2177.10765081929

> <r_psp_Prime_NBShort_Elec>
-53039.3323563955

> <r_psp_Prime_NBShort_SGB>
17999.2018223093

> <r_psp_Prime_NBLong_LJ>
-414.839117890504

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1044.40762629095

> <r_psp_Prime_NBLong_SGB>
-1192.4829363098

> <r_psp_Prime_Self_SGB>
-34735.3901295395

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
341

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE9bQ0BIXShbQ0gzXSlbQ0gyXU4oW0NIM10pW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0182

> <r_epik_Ionization_Penalty_Charging>
  0.0182

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.0182215749731076

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
43.873598

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,49862210-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1857

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.6026864731698

> <r_i_glide_ligand_efficiency>
-0.304107458926792

> <r_i_glide_ligand_efficiency_sa>
-0.889215603270689

> <r_i_glide_ligand_efficiency_ln>
-1.80206452826976

> <r_i_glide_gscore>
-7.6026864731698

> <r_i_glide_evdw>
-40.0129508972168

> <r_i_glide_ecoul>
-1.5386438369751

> <r_i_glide_energy>
-41.5515947341919

> <r_i_glide_einternal>
9.37848281860352

> <r_i_glide_emodel>
-45.9115674195595

> <i_i_glide_confnum>
148

> <i_i_glide_posenum>
382

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
49862210

> <s_rge_R1_s_m_title>
49862210

> <s_rge_R1_s_m_entry_id>
17543

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.812

> <s_rge_R1_s_m_smiles>
[*]OC(C)CN(C)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
667

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
812

> <r_rge_R1_r_sd_MW>
103.1628

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
23.47

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.1582

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(O)CN(C)C

> <i_rge_R1_i_sd_canvasUID>
753

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(O)CN(C)C

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
aae7036506ab95f07127aa154e3e415146ae2412b6374d7a1734057e

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-43.0846089132538

> <r_psp_MMGBSA_dG_Bind_Coulomb>
26.7874247224026

> <r_psp_MMGBSA_dG_Bind_Covalent>
7.18778502656642

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00675631675244404

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.651919477069

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-10.799902836563

> <r_psp_MMGBSA_dG_Bind_vdW>
-42.6012400317381

> <r_psp_Lig_Strain_Energy>
11.1292682018064

> <r_psp_Lig_Strain_Coulomb>
-1.88740087394501

> <r_psp_Lig_Strain_Covalent>
7.18798589467843

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.887632975083238

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
1.31488056368374

> <r_psp_Lig_Strain_vdW>
3.62616964230598

> <r_psp_Ligand_Energy>
28.6706149958152

> <r_psp_Ligand_Coulomb>
10.2217047911057

> <r_psp_Ligand_Covalent>
28.8588094587159

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.93109900473856

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-19.3912389985727

> <r_psp_Ligand_vdW>
11.912438749305

> <r_psp_Complex_Energy>
-34109.6650346512

> <r_psp_Complex_Coulomb>
-26421.9066844295

> <r_psp_Complex_Covalent>
4426.45312030669

> <r_psp_Complex_Hbond>
-550.104361399933

> <r_psp_Complex_Lipo>
-2177.10765081929

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5236.74292219773

> <r_psp_Complex_vdW>
-4054.00400212392

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-54.213877115013

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
28.6748255963103

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00675631675221666

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.5395524521468

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-12.114783400245

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.2274096740484

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.72338435653015

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.58507653479523

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.2123434539815

> <r_i_glide_lipo>
-4.48610155607564

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.84525084498542

> <r_i_glide_erotb>
0.960110048298352

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2206

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   343.468

> <r_qp_dipole>
     2.590

> <r_qp_SASA>
   623.723

> <r_qp_FOSA>
   388.468

> <r_qp_FISA>
    64.312

> <r_qp_PISA>
   170.943

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1146.809

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.250

> <r_qp_dip^2/V>
   0.0058505

> <r_qp_ACxDN^.5/SA>
   0.0119037

> <r_qp_glob>
   0.8495078

> <r_qp_QPpolrz>
    37.521

> <r_qp_QPlogPC16>
    10.999

> <r_qp_QPlogPoct>
    17.721

> <r_qp_QPlogPw>
     9.597

> <r_qp_QPlogPo/w>
     3.376

> <r_qp_QPlogS>
    -3.478

> <r_qp_CIQPlogS>
    -3.512

> <r_qp_QPlogHERG>
    -5.508

> <r_qp_QPPCaco>
   606.638

> <r_qp_QPlogBB>
     0.006

> <r_qp_QPPMDCK>
   318.862

> <r_qp_QPlogKp>
    -3.589

> <r_qp_IP(eV)>
     8.387

> <r_qp_EA(eV)>
     0.516

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.435

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    96.525

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    60.526

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0294110920113551

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,49862210
                    3D
 Structure written by MMmdl.
 55 57  0  0  1  0            999 V2000
    1.1844   -2.5194    5.0499 C   0  0  0  0  0  0
    1.1094   -2.6117    3.6557 C   0  0  0  0  0  0
    1.8492   -1.7597    2.7894 C   0  0  0  0  0  0
    2.6870   -0.7880    3.3644 C   0  0  0  0  0  0
    2.7662   -0.6926    4.7526 C   0  0  0  0  0  0
    2.0297   -1.5414    5.5741 C   0  0  0  0  0  0
    1.5307   -2.1247    1.4321 C   0  0  0  0  0  0
    0.6284   -3.1959    1.5085 C   0  0  0  0  0  0
    0.3837   -3.4485    2.8432 N   0  0  0  0  0  0
   -0.0369   -3.9076    0.4328 C   0  0  0  0  0  0
   -0.6502   -5.0530    0.7961 N   0  0  0  0  0  0
   -0.0445   -3.4723   -0.7193 O   0  0  0  0  0  0
   -1.3865   -5.9511   -0.0961 C   0  0  0  0  0  0
   -0.5089   -6.7276   -1.1143 C   0  0  0  0  0  0
   -1.3071   -7.7034   -2.0015 C   0  0  0  0  0  0
   -2.2107   -8.6366   -1.1796 C   0  0  0  0  0  0
   -3.1484   -7.8367   -0.2612 C   0  0  0  0  0  0
   -2.3773   -6.8701    0.6589 C   0  0  0  0  0  0
    0.6185   -3.1712    5.6995 H   0  0  0  0  0  0
    3.2660   -0.1200    2.7439 H   0  0  0  0  0  0
    3.4094    0.0516    5.1995 H   0  0  0  0  0  0
    2.1157   -1.4393    6.6461 H   0  0  0  0  0  0
   -0.2574   -4.1700    3.1397 H   0  0  0  0  0  0
   -0.5102   -5.3921    1.7362 H   0  0  0  0  0  0
   -2.0320   -5.3118   -0.7043 H   0  0  0  0  0  0
    0.0378   -6.0342   -1.7547 H   0  0  0  0  0  0
    0.2374   -7.3054   -0.5666 H   0  0  0  0  0  0
   -1.9194   -7.1336   -2.7023 H   0  0  0  0  0  0
   -0.6218   -8.2938   -2.6112 H   0  0  0  0  0  0
   -2.7956   -9.2706   -1.8471 H   0  0  0  0  0  0
   -1.5955   -9.3096   -0.5801 H   0  0  0  0  0  0
   -3.8538   -7.2694   -0.8706 H   0  0  0  0  0  0
   -3.7498   -8.5194    0.3403 H   0  0  0  0  0  0
   -1.8218   -7.4700    1.3820 H   0  0  0  0  0  0
   -3.0897   -6.2700    1.2272 H   0  0  0  0  0  0
   -2.2970    1.0534   -0.5521 C   0  0  0  0  0  0
   -0.7791    1.2123   -0.3716 C   0  0  1  0  0  0
   -0.5555    1.9257    0.8310 O   0  0  0  0  0  0
   -0.0621   -0.1597   -0.3514 C   0  0  0  0  0  0
    1.4488   -0.0586   -0.0062 N   0  3  1  0  0  0
    2.1169   -1.4392    0.2057 C   0  0  0  0  0  0
    2.2412    0.7702   -1.0402 C   0  0  0  0  0  0
   -0.4172    1.8108   -1.2080 H   0  0  0  0  0  0
   -2.5282    0.5366   -1.4842 H   0  0  0  0  0  0
   -2.7984    2.0218   -0.5833 H   0  0  0  0  0  0
   -2.7410    0.4763    0.2605 H   0  0  0  0  0  0
    0.3857    2.0895    0.9231 H   0  0  0  0  0  0
   -0.5098   -0.8124    0.3979 H   0  0  0  0  0  0
   -0.1016   -0.6600   -1.3207 H   0  0  0  0  0  0
    3.1814   -1.2384    0.3358 H   0  0  0  0  0  0
    1.9883   -1.9739   -0.7356 H   0  0  0  0  0  0
    2.1362    0.2802   -2.0094 H   0  0  0  0  0  0
    3.2820    0.7943   -0.7149 H   0  0  0  0  0  0
    1.8319    1.7796   -1.0500 H   0  0  0  0  0  0
    1.5203    0.4258    0.8775 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 46  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 43  1  0  0  0
 38 47  1  0  0  0
 39 40  1  0  0  0
 39 48  1  0  0  0
 39 49  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 55  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
 42 54  1  0  0  0
M  CHG  1  40   1
M  END
> <s_m_entry_id>
7277

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34125.9161895859

> <r_psp_Prime_Solv_GB>
-5278.27932385455

> <r_psp_Prime_Coulomb>
-26391.9822733321

> <r_psp_Prime_vdW>
-4053.3283588903

> <r_psp_Prime_Covalent>
4421.90371196341

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.87919013775

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.098221347082

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.268453649489

> <r_psp_Prime_Bond_SGB>
49972.1982147671

> <r_psp_Prime_Angle_Covalent>
2227.82204459091

> <r_psp_Prime_Angle_SGB>
-21654.2420823346

> <r_psp_Prime_Torsion_Covalent>
1726.81321372301

> <r_psp_Prime_NB14_LJ>
4240.98589298095

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25572.7412541539

> <r_psp_Prime_NB14_SGB>
-15620.1353277821

> <r_psp_Prime_NBShort_LJ>
-7878.67270200584

> <r_psp_Prime_NBShort_Lipo>
-2177.87919013775

> <r_psp_Prime_NBShort_Elec>
-53036.2342929165

> <r_psp_Prime_NBShort_SGB>
17993.4650723369

> <r_psp_Prime_NBLong_LJ>
-415.641549865404

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1071.51076543051

> <r_psp_Prime_NBLong_SGB>
-1227.80774124495

> <r_psp_Prime_Self_SGB>
-34741.7574595969

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
201

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdTihbQ0gzXSlbQ0gyXVtDQEBIXShbQ0gzXSlbT0hdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_epik_Ionization_Penalty>
  0.4063

> <r_epik_Ionization_Penalty_Charging>
  0.4063

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.4060

> <r_epik_Charging_Adjusted_Penalty>
0.812316865479357

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
38.688914

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,49862210-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1862

> <i_i_glide_rotatable_bonds>
8

> <r_i_docking_score>
-5.6271590629855

> <r_i_glide_ligand_efficiency>
-0.22508636251942

> <r_i_glide_ligand_efficiency_sa>
-0.658156515930421

> <r_i_glide_ligand_efficiency_ln>
-1.33380533027689

> <r_i_glide_gscore>
-6.0331590629855

> <r_i_glide_evdw>
-37.7596092224121

> <r_i_glide_ecoul>
-1.498419880867

> <r_i_glide_energy>
-39.2580291032791

> <r_i_glide_einternal>
2.59655261039734

> <r_i_glide_emodel>
-50.8784022298018

> <i_i_glide_confnum>
173

> <i_i_glide_posenum>
103

> <r_i_glide_eff_state_penalty>
0.406

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
49862210

> <s_rge_R1_s_m_title>
49862210

> <s_rge_R1_s_m_entry_id>
17544

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.812

> <s_rge_R1_s_m_smiles>
[*]CN(C)CC(C)O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
667

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
812

> <r_rge_R1_r_sd_MW>
103.1628

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
23.47

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.1582

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(O)CN(C)C

> <i_rge_R1_i_sd_canvasUID>
753

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(O)CN(C)C

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
ef4eb94a3513a173ca79a075c8909c0fa6c9fe5db0316c19b62f0690

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-43.8424967377578

> <r_psp_MMGBSA_dG_Bind_Coulomb>
74.1613015926705

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.75883807255104

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.000616263901292768

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.3522059431884

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-54.6265529650991

> <r_psp_MMGBSA_dG_Bind_vdW>
-43.783261230707

> <r_psp_Lig_Strain_Energy>
14.6786087464335

> <r_psp_Lig_Strain_Coulomb>
8.14525968220626

> <r_psp_Lig_Strain_Covalent>
5.75903894066359

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.101488027706837

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.36030319505147

> <r_psp_Lig_Strain_vdW>
2.23610134632198

> <r_psp_Ligand_Energy>
13.1773478856438

> <r_psp_Ligand_Coulomb>
-7.22776098176614

> <r_psp_Ligand_Covalent>
25.7383480694518

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.00235185708064

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-17.1009905268602

> <r_psp_Ligand_vdW>
13.770103181899

> <r_psp_Complex_Energy>
-34125.9161895859

> <r_psp_Complex_Coulomb>
-26391.9822733321

> <r_psp_Complex_Covalent>
4421.90371196341

> <r_psp_Complex_Hbond>
-550.098221347082

> <r_psp_Complex_Lipo>
-2177.87919013775

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5278.27932385455

> <r_psp_Complex_vdW>
-4053.3283588903

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-58.521105484142

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
66.016041910425

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.000616263901065395

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.2507179154768

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-53.2662497700458

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.0193625770335

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.75369986951031

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.63054980426547

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.3919855804543

> <r_i_glide_lipo>
-4.43324626462463

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-0.607297744791629

> <r_i_glide_erotb>
1.12012838968141

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2467

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   343.468

> <r_qp_dipole>
     5.778

> <r_qp_SASA>
   674.788

> <r_qp_FOSA>
   436.216

> <r_qp_FISA>
    76.736

> <r_qp_PISA>
   161.836

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1201.525

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     6.200

> <r_qp_dip^2/V>
   0.0277889

> <r_qp_ACxDN^.5/SA>
   0.0159142

> <r_qp_glob>
   0.8100015

> <r_qp_QPpolrz>
    38.982

> <r_qp_QPlogPC16>
    11.753

> <r_qp_QPlogPoct>
    20.377

> <r_qp_QPlogPw>
    11.923

> <r_qp_QPlogPo/w>
     3.052

> <r_qp_QPlogS>
    -3.785

> <r_qp_CIQPlogS>
    -3.103

> <r_qp_QPlogHERG>
    -6.104

> <r_qp_QPPCaco>
   462.497

> <r_qp_QPlogBB>
    -0.240

> <r_qp_QPPMDCK>
   237.822

> <r_qp_QPlogKp>
    -3.754

> <r_qp_IP(eV)>
     8.376

> <r_qp_EA(eV)>
     0.426

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.286

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    92.517

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    73.243

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00992427605447923

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,49862210
                    3D
 Structure written by MMmdl.
 55 57  0  0  1  0            999 V2000
    3.5839   -4.3035    1.4448 C   0  0  0  0  0  0
    3.0169   -3.2962    0.6562 C   0  0  0  0  0  0
    2.4551   -2.1141    1.2169 C   0  0  0  0  0  0
    2.4790   -1.9523    2.6121 C   0  0  0  0  0  0
    3.0461   -2.9529    3.3996 C   0  0  0  0  0  0
    3.5843   -4.1016    2.8252 C   0  0  0  0  0  0
    1.9552   -1.3291    0.1229 C   0  0  0  0  0  0
    2.2747   -1.9980   -1.0635 C   0  0  0  0  0  0
    2.8686   -3.1900   -0.7094 N   0  0  0  0  0  0
    1.9933   -1.6670   -2.4420 C   0  0  0  0  0  0
    1.6233   -0.3894   -2.6517 N   0  0  0  0  0  0
    2.1040   -2.5052   -3.3391 O   0  0  0  0  0  0
    1.2437    0.1970   -3.9388 C   0  0  0  0  0  0
   -0.0475   -0.3872   -4.5756 C   0  0  0  0  0  0
   -0.4525    0.2944   -5.8974 C   0  0  0  0  0  0
   -0.5012    1.8253   -5.7747 C   0  0  0  0  0  0
    0.8374    2.3821   -5.2652 C   0  0  0  0  0  0
    1.2602    1.7453   -3.9272 C   0  0  0  0  0  0
    4.0072   -5.1989    1.0136 H   0  0  0  0  0  0
    2.0626   -1.0691    3.0733 H   0  0  0  0  0  0
    3.0678   -2.8367    4.4735 H   0  0  0  0  0  0
    4.0150   -4.8564    3.4668 H   0  0  0  0  0  0
    3.1587   -3.8636   -1.4038 H   0  0  0  0  0  0
    1.5168    0.2070   -1.8438 H   0  0  0  0  0  0
    2.0436   -0.0698   -4.6346 H   0  0  0  0  0  0
    0.0618   -1.4576   -4.7529 H   0  0  0  0  0  0
   -0.8721   -0.2684   -3.8723 H   0  0  0  0  0  0
    0.2593    0.0179   -6.6771 H   0  0  0  0  0  0
   -1.4215   -0.0824   -6.2275 H   0  0  0  0  0  0
   -0.7448    2.2681   -6.7413 H   0  0  0  0  0  0
   -1.3035    2.1145   -5.0941 H   0  0  0  0  0  0
    1.6123    2.2013   -6.0120 H   0  0  0  0  0  0
    0.7710    3.4652   -5.1558 H   0  0  0  0  0  0
    0.5675    2.1003   -3.1634 H   0  0  0  0  0  0
    2.2503    2.1109   -3.6509 H   0  0  0  0  0  0
   -0.7180   -0.7950    1.4190 C   0  0  0  0  0  0
   -0.0900   -0.1497    0.1640 C   0  0  2  0  0  0
    1.3365   -0.1115    0.2477 O   0  0  0  0  0  0
   -0.5292    1.3169   -0.0492 C   0  0  0  0  0  0
   -2.0536    1.4638   -0.2792 N   0  3  0  0  0  0
   -2.4855    2.9413   -0.1965 C   0  0  0  0  0  0
   -2.5392    0.8327   -1.6008 C   0  0  0  0  0  0
   -0.3722   -0.7355   -0.7119 H   0  0  0  0  0  0
   -1.8067   -0.7903    1.3696 H   0  0  0  0  0  0
   -0.4224   -0.2666    2.3260 H   0  0  0  0  0  0
   -0.4126   -1.8357    1.5277 H   0  0  0  0  0  0
   -0.3018    1.9175    0.8335 H   0  0  0  0  0  0
   -0.0524    1.7761   -0.9160 H   0  0  0  0  0  0
   -1.9851    3.4805   -1.0026 H   0  0  0  0  0  0
   -2.1863    3.3141    0.7840 H   0  0  0  0  0  0
   -3.5706    2.9710   -0.3048 H   0  0  0  0  0  0
   -1.9984    1.3140   -2.4171 H   0  0  0  0  0  0
   -3.6123    1.0135   -1.6728 H   0  0  0  0  0  0
   -2.3420   -0.2377   -1.5591 H   0  0  0  0  0  0
   -2.5171    0.9805    0.4779 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 46  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 43  1  0  0  0
 39 40  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 55  1  0  0  0
 41 49  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
 42 54  1  0  0  0
M  CHG  1  40   1
M  END
> <s_m_entry_id>
7421

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34111.4923985099

> <r_psp_Prime_Solv_GB>
-5239.56178146685

> <r_psp_Prime_Coulomb>
-26418.2301837866

> <r_psp_Prime_vdW>
-4050.77911269329

> <r_psp_Prime_Covalent>
4421.53566731728

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.05212435678

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.152329536104

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.61272889177

> <r_psp_Prime_Bond_SGB>
49961.9523136316

> <r_psp_Prime_Angle_Covalent>
2227.44446413872

> <r_psp_Prime_Angle_SGB>
-21649.1918311701

> <r_psp_Prime_Torsion_Covalent>
1726.47847428679

> <r_psp_Prime_NB14_LJ>
4242.23349686009

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25568.7335440585

> <r_psp_Prime_NB14_SGB>
-15618.5564044299

> <r_psp_Prime_NBShort_LJ>
-7878.05782940716

> <r_psp_Prime_NBShort_Lipo>
-2178.05212435678

> <r_psp_Prime_NBShort_Elec>
-53031.354038935

> <r_psp_Prime_NBShort_SGB>
17997.5426386219

> <r_psp_Prime_NBLong_LJ>
-414.95478014622

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1044.39031108991

> <r_psp_Prime_NBLong_SGB>
-1196.22907178856

> <r_psp_Prime_Self_SGB>
-34735.0794263317

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
345

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE9bQ0BASF0oW0NIM10pW0NIMl1OKFtDSDNdKVtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0182

> <r_epik_Ionization_Penalty_Charging>
  0.0182

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.0182215749731076

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
43.873171

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,49862210-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1858

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.99722190416145

> <r_i_glide_ligand_efficiency>
-0.319888876166458

> <r_i_glide_ligand_efficiency_sa>
-0.935360747164099

> <r_i_glide_ligand_efficiency_ln>
-1.89558124868757

> <r_i_glide_gscore>
-7.99722190416145

> <r_i_glide_evdw>
-40.6345252990723

> <r_i_glide_ecoul>
-1.56820452213287

> <r_i_glide_energy>
-42.2027298212051

> <r_i_glide_einternal>
7.88674974441528

> <r_i_glide_emodel>
-56.2926202168661

> <i_i_glide_confnum>
156

> <i_i_glide_posenum>
369

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
49862210

> <s_rge_R1_s_m_title>
49862210

> <s_rge_R1_s_m_entry_id>
17543

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.812

> <s_rge_R1_s_m_smiles>
[*]OC(C)CN(C)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
667

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
812

> <r_rge_R1_r_sd_MW>
103.1628

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
23.47

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.1582

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(O)CN(C)C

> <i_rge_R1_i_sd_canvasUID>
753

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(O)CN(C)C

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
f247e807537e2895fdd3a1548c0dec8ef405002b7e707a6d2cd200a7

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-43.8603052936669

> <r_psp_MMGBSA_dG_Bind_Coulomb>
30.0135534067522

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.1157530250739

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.054724452923324

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.0017025381776

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-13.237647214055

> <r_psp_MMGBSA_dG_Bind_vdW>
-39.6955375202529

> <r_psp_Lig_Strain_Energy>
12.0439248664956

> <r_psp_Lig_Strain_Coulomb>
1.30366401321795

> <r_psp_Lig_Strain_Covalent>
5.11595389318704

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0981878204135449

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.498372557228279

> <r_psp_Lig_Strain_vdW>
6.22086733773248

> <r_psp_Ligand_Energy>
27.6189475175582

> <r_psp_Ligand_Coulomb>
10.6720767496415

> <r_psp_Ligand_Covalent>
26.0133884707946

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.52578948112397

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-19.7723538902026

> <r_psp_Ligand_vdW>
12.2316256684486

> <r_psp_Complex_Energy>
-34111.4923985099

> <r_psp_Complex_Coulomb>
-26418.2301837866

> <r_psp_Complex_Covalent>
4421.53566731728

> <r_psp_Complex_Hbond>
-550.152329536104

> <r_psp_Complex_Lipo>
-2178.05212435678

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5239.56178146685

> <r_psp_Complex_vdW>
-4050.77911269329

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-55.9042301601148

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
28.7098893934926

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0547244529230966

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.9035147177588

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-12.7392746568248

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-45.9164048579901

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.75441221174668

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.63161831762001

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.3962067418842

> <r_i_glide_lipo>
-4.83791530190056

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.8524597072857

> <r_i_glide_erotb>
0.960110048298352

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1845

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   343.468

> <r_qp_dipole>
     2.590

> <r_qp_SASA>
   623.822

> <r_qp_FOSA>
   388.568

> <r_qp_FISA>
    64.312

> <r_qp_PISA>
   170.943

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1147.146

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.250

> <r_qp_dip^2/V>
   0.0058487

> <r_qp_ACxDN^.5/SA>
   0.0119018

> <r_qp_glob>
   0.8495390

> <r_qp_QPpolrz>
    37.535

> <r_qp_QPlogPC16>
    11.002

> <r_qp_QPlogPoct>
    17.725

> <r_qp_QPlogPw>
     9.598

> <r_qp_QPlogPo/w>
     3.379

> <r_qp_QPlogS>
    -3.480

> <r_qp_CIQPlogS>
    -3.512

> <r_qp_QPlogHERG>
    -5.508

> <r_qp_QPPCaco>
   606.638

> <r_qp_QPlogBB>
     0.006

> <r_qp_QPPMDCK>
   318.862

> <r_qp_QPlogKp>
    -3.589

> <r_qp_IP(eV)>
     8.387

> <r_qp_EA(eV)>
     0.516

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.436

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    96.537

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    60.526

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0292966941258296

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,50075000
                    3D
 Structure written by MMmdl.
 49 52  0  0  1  0            999 V2000
   -3.1699    1.6832   -0.1800 C   0  0  0  0  0  0
   -2.1540    0.7247   -0.0953 C   0  0  0  0  0  0
   -0.7774    1.0722   -0.0011 C   0  0  0  0  0  0
   -0.4321    2.4349    0.0094 C   0  0  0  0  0  0
   -1.4401    3.3934   -0.0771 C   0  0  0  0  0  0
   -2.7784    3.0219   -0.1703 C   0  0  0  0  0  0
   -0.0180   -0.1505    0.0692 C   0  0  0  0  0  0
   -0.9442   -1.1994    0.0072 C   0  0  0  0  0  0
   -2.2066   -0.6480   -0.0747 N   0  0  0  0  0  0
   -0.7063   -2.6261    0.1066 C   0  0  0  0  0  0
   -1.7239   -3.4049   -0.3147 N   0  0  0  0  0  0
    0.3600   -3.0737    0.5308 O   0  0  0  0  0  0
   -1.7383   -4.8693   -0.3183 C   0  0  0  0  0  0
   -1.7566   -5.5321    1.0855 C   0  0  0  0  0  0
   -1.8171   -7.0718    1.0405 C   0  0  0  0  0  0
   -2.9523   -7.5856    0.1405 C   0  0  0  0  0  0
   -2.8465   -7.0012   -1.2772 C   0  0  0  0  0  0
   -2.8049   -5.4603   -1.2721 C   0  0  0  0  0  0
   -4.2122    1.4088   -0.2496 H   0  0  0  0  0  0
    0.6010    2.7412    0.0831 H   0  0  0  0  0  0
   -1.1788    4.4416   -0.0712 H   0  0  0  0  0  0
   -3.5337    3.7914   -0.2357 H   0  0  0  0  0  0
   -3.0372   -1.2205   -0.1068 H   0  0  0  0  0  0
   -2.5887   -2.9571   -0.5787 H   0  0  0  0  0  0
   -0.7874   -5.1759   -0.7618 H   0  0  0  0  0  0
   -0.8826   -5.2298    1.6636 H   0  0  0  0  0  0
   -2.6324   -5.1770    1.6308 H   0  0  0  0  0  0
   -0.8646   -7.4587    0.6748 H   0  0  0  0  0  0
   -1.9358   -7.4672    2.0499 H   0  0  0  0  0  0
   -2.9273   -8.6752    0.0961 H   0  0  0  0  0  0
   -3.9162   -7.3193    0.5770 H   0  0  0  0  0  0
   -1.9458   -7.3846   -1.7594 H   0  0  0  0  0  0
   -3.6841   -7.3469   -1.8842 H   0  0  0  0  0  0
   -3.7891   -5.1016   -0.9660 H   0  0  0  0  0  0
   -2.6403   -5.1022   -2.2896 H   0  0  0  0  0  0
    1.4969   -0.2179    0.1908 C   0  0  0  0  0  0
    1.9652   -0.0827    1.6270 C   0  0  0  0  0  0
    1.3088    0.2110    2.8196 C   0  0  0  0  0  0
    2.2473    0.2059    3.8565 C   0  0  0  0  0  0
    3.4849   -0.0761    3.3033 C   0  0  0  0  0  0
    4.7215   -0.2242    3.8593 N   0  0  0  0  0  0
    3.2879   -0.2527    1.9577 N   0  0  0  0  0  0
    4.0173   -0.4816    1.2983 H   0  0  0  0  0  0
    1.8782   -1.1447   -0.2376 H   0  0  0  0  0  0
    1.9493    0.5649   -0.4191 H   0  0  0  0  0  0
    0.2516    0.4038    2.9277 H   0  0  0  0  0  0
    2.0433    0.3901    4.9009 H   0  0  0  0  0  0
    4.8361   -0.3920    4.8483 H   0  0  0  0  0  0
    5.5519   -0.2969    3.2893 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 42  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 38 46  1  0  0  0
 39 40  2  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 41 48  1  0  0  0
 41 49  1  0  0  0
 42 43  1  0  0  0
M  END
> <s_m_entry_id>
7487

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34134.4663465546

> <r_psp_Prime_Solv_GB>
-5183.81900507936

> <r_psp_Prime_Coulomb>
-26483.8683938554

> <r_psp_Prime_vdW>
-4062.78629863968

> <r_psp_Prime_Covalent>
4421.2857538921

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.94050095462

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-551.085367930046

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.552327843721

> <r_psp_Prime_Bond_SGB>
49988.7351953413

> <r_psp_Prime_Angle_Covalent>
2225.29708541454

> <r_psp_Prime_Angle_SGB>
-21663.311477742

> <r_psp_Prime_Torsion_Covalent>
1728.43634063384

> <r_psp_Prime_NB14_LJ>
4236.15219857875

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25534.0902786482

> <r_psp_Prime_NB14_SGB>
-15611.827430314

> <r_psp_Prime_NBShort_LJ>
-7883.31056838286

> <r_psp_Prime_NBShort_Lipo>
-2177.94050095462

> <r_psp_Prime_NBShort_Elec>
-53037.5529766286

> <r_psp_Prime_NBShort_SGB>
18016.0583427001

> <r_psp_Prime_NBLong_LJ>
-415.627928835573

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.59430412503

> <r_psp_Prime_NBLong_SGB>
-1159.13952293062

> <r_psp_Prime_Self_SGB>
-34754.3341121341

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
411

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W05IMl1jKFtuSF0xKVtjSF1bY0hdYzFbQ0gyXWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0010

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0010

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
32.864452

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,50075000-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
199

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.32104933939637

> <r_i_glide_ligand_efficiency>
-0.332841973575855

> <r_i_glide_ligand_efficiency_sa>
-0.973235833713336

> <r_i_glide_ligand_efficiency_ln>
-1.97233805516339

> <r_i_glide_gscore>
-8.32104933939637

> <r_i_glide_evdw>
-42.6658706665039

> <r_i_glide_ecoul>
-0.964138984680176

> <r_i_glide_energy>
-43.6300096511841

> <r_i_glide_einternal>
1.97228670120239

> <r_i_glide_emodel>
-63.9020712120352

> <i_i_glide_confnum>
17

> <i_i_glide_posenum>
26

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
50075000

> <s_rge_R1_s_m_title>
50075000

> <s_rge_R1_s_m_entry_id>
16116

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.118

> <s_rge_R1_s_m_smiles>
[*]Cc1ccc(N)[nH]1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
59

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
118

> <r_rge_R1_r_sd_MW>
96.1304

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
41.81

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.3486

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1ccc(N)[nH]1

> <i_rge_R1_i_sd_canvasUID>
66

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1ccc(N)[nH]1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
1df6bffdf1106b16f67465a035710fc986b2c63821fe619d39c20300

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-39.3069717639955

> <r_psp_MMGBSA_dG_Bind_Coulomb>
0.207677465350571

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.96026010742571

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.987762846865394

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.3923609807225

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
33.5606303562854

> <r_psp_MMGBSA_dG_Bind_vdW>
-49.6554158653821

> <r_psp_Lig_Strain_Energy>
3.60767452379207

> <r_psp_Lig_Strain_Coulomb>
-1.66187634650107

> <r_psp_Lig_Strain_Covalent>
2.96046097553813

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0189512074264102

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.786412911841666

> <r_psp_Lig_Strain_vdW>
1.50372577548692

> <r_psp_Ligand_Energy>
0.0916659432001552

> <r_psp_Ligand_Coulomb>
-25.1602573777929

> <r_psp_Ligand_Covalent>
27.9189679632688

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.02350763641451

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.8278550730521

> <r_psp_Ligand_vdW>
10.1843180671908

> <r_psp_Complex_Energy>
-34134.4663465546

> <r_psp_Complex_Coulomb>
-26483.8683938554

> <r_psp_Complex_Covalent>
4421.2857538921

> <r_psp_Complex_Hbond>
-551.085367930046

> <r_psp_Complex_Lipo>
-2177.94050095462

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5183.81900507936

> <r_psp_Complex_vdW>
-4062.78629863968

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-42.9146462877397

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
1.86955381181178

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.987762846865166

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.4113121881442

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
32.7742174444456

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-51.1591416408737

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.57227887055982

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.35841830583973

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.3169302429572

> <r_i_glide_lipo>
-4.77600841979126

> <r_i_glide_hbond>
-0.00635294195909549

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.09507896793571

> <r_i_glide_erotb>
0.834305371316917

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1362

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   336.436

> <r_qp_dipole>
     3.744

> <r_qp_SASA>
   653.844

> <r_qp_FOSA>
   273.113

> <r_qp_FISA>
   134.685

> <r_qp_PISA>
   246.046

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1130.257

> <r_qp_donorHB>
     5.000

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0124017

> <r_qp_ACxDN^.5/SA>
   0.0102596

> <r_qp_glob>
   0.8025569

> <r_qp_QPpolrz>
    38.218

> <r_qp_QPlogPC16>
    12.528

> <r_qp_QPlogPoct>
    21.521

> <r_qp_QPlogPw>
    13.058

> <r_qp_QPlogPo/w>
     3.519

> <r_qp_QPlogS>
    -5.240

> <r_qp_CIQPlogS>
    -5.095

> <r_qp_QPlogHERG>
    -5.900

> <r_qp_QPPCaco>
   523.219

> <r_qp_QPlogBB>
    -1.132

> <r_qp_QPPMDCK>
   245.629

> <r_qp_QPlogKp>
    -2.655

> <r_qp_IP(eV)>
     7.232

> <r_qp_EA(eV)>
     0.302

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.405

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    96.212

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    88.009

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00428214051418762

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,50075000
                    3D
 Structure written by MMmdl.
 49 52  0  0  1  0            999 V2000
   -3.2827    1.7319   -0.2937 C   0  0  0  0  0  0
   -2.2297    0.8165   -0.1865 C   0  0  0  0  0  0
   -0.8641    1.2183   -0.1527 C   0  0  0  0  0  0
   -0.5705    2.5909   -0.2405 C   0  0  0  0  0  0
   -1.6162    3.5057   -0.3498 C   0  0  0  0  0  0
   -2.9418    3.0820   -0.3743 C   0  0  0  0  0  0
   -0.0659    0.0241   -0.0313 C   0  0  0  0  0  0
   -0.9513   -1.0623   -0.0217 C   0  0  0  0  0  0
   -2.2332   -0.5553   -0.0926 N   0  0  0  0  0  0
   -0.6696   -2.4747    0.1448 C   0  0  0  0  0  0
   -1.6424   -3.3022   -0.2884 N   0  0  0  0  0  0
    0.3932   -2.8677    0.6277 O   0  0  0  0  0  0
   -1.6076   -4.7654   -0.2391 C   0  0  0  0  0  0
   -1.6650   -5.3783    1.1860 C   0  0  0  0  0  0
   -1.6754   -6.9199    1.1965 C   0  0  0  0  0  0
   -2.7511   -7.5039    0.2666 C   0  0  0  0  0  0
   -2.5998   -6.9672   -1.1657 C   0  0  0  0  0  0
   -2.6101   -5.4266   -1.2157 C   0  0  0  0  0  0
   -4.3158    1.4170   -0.3159 H   0  0  0  0  0  0
    0.4518    2.9385   -0.2247 H   0  0  0  0  0  0
   -1.3948    4.5608   -0.4168 H   0  0  0  0  0  0
   -3.7273    3.8186   -0.4594 H   0  0  0  0  0  0
   -3.0447   -1.1554   -0.0714 H   0  0  0  0  0  0
   -2.5095   -2.8939   -0.6040 H   0  0  0  0  0  0
   -0.6285   -5.0543   -0.6302 H   0  0  0  0  0  0
   -0.8264   -5.0261    1.7879 H   0  0  0  0  0  0
   -2.5742   -5.0324    1.6803 H   0  0  0  0  0  0
   -0.6952   -7.2885    0.8897 H   0  0  0  0  0  0
   -1.8286   -7.2821    2.2139 H   0  0  0  0  0  0
   -2.6893   -8.5928    0.2640 H   0  0  0  0  0  0
   -3.7419   -7.2550    0.6496 H   0  0  0  0  0  0
   -1.6661   -7.3356   -1.5933 H   0  0  0  0  0  0
   -3.3972   -7.3632   -1.7956 H   0  0  0  0  0  0
   -3.6181   -5.0922   -0.9655 H   0  0  0  0  0  0
   -2.4130   -5.0987   -2.2374 H   0  0  0  0  0  0
    1.8970    1.6593    2.0639 C   0  0  0  0  0  0
    2.2067    0.6991    0.9376 C   0  0  0  0  0  0
    1.3930   -0.0058    0.0479 C   0  0  0  0  0  0
    2.2449   -0.7625   -0.7727 C   0  0  0  0  0  0
    3.5551   -0.5179   -0.4024 C   0  0  0  0  0  0
    4.7422   -1.0152   -0.8547 N   0  0  0  0  0  0
    3.5057    0.3650    0.6422 N   0  0  0  0  0  0
    4.3145    0.7180    1.1324 H   0  0  0  0  0  0
    0.8311    1.6977    2.2888 H   0  0  0  0  0  0
    2.2122    2.6748    1.8234 H   0  0  0  0  0  0
    2.4029    1.3749    2.9869 H   0  0  0  0  0  0
    1.9292   -1.4280   -1.5626 H   0  0  0  0  0  0
    4.7843   -1.8794   -1.3757 H   0  0  0  0  0  0
    5.6255   -0.6079   -0.5834 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 46  1  0  0  0
 37 42  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 41 48  1  0  0  0
 41 49  1  0  0  0
 42 43  1  0  0  0
M  END
> <s_m_entry_id>
7447

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34147.6814808778

> <r_psp_Prime_Solv_GB>
-5182.86675177337

> <r_psp_Prime_Coulomb>
-26500.0813678095

> <r_psp_Prime_vdW>
-4064.05378948877

> <r_psp_Prime_Covalent>
4423.31627843654

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.18621543457

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.557100820549

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.299101941315

> <r_psp_Prime_Bond_SGB>
50001.110129662

> <r_psp_Prime_Angle_Covalent>
2223.88017474814

> <r_psp_Prime_Angle_SGB>
-21670.2321604669

> <r_psp_Prime_Torsion_Covalent>
1732.13700174709

> <r_psp_Prime_NB14_LJ>
4236.85994099124

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25512.4514396164

> <r_psp_Prime_NB14_SGB>
-15607.5421669787

> <r_psp_Prime_NBShort_LJ>
-7885.8054750811

> <r_psp_Prime_NBShort_Lipo>
-2177.18621543457

> <r_psp_Prime_NBShort_Elec>
-53030.4534016234

> <r_psp_Prime_NBShort_SGB>
18015.7545910776

> <r_psp_Prime_NBLong_LJ>
-415.108255398911

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.92059419754

> <r_psp_Prime_NBLong_SGB>
-1159.0630667944

> <r_psp_Prime_Self_SGB>
-34762.8940782731

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
371

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKGMzW0NIM10pW2NIXWMoW05IMl0pW25IXTMpYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0037

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0037

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
32.320258

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,50075000-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
200

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.81366764873951

> <r_i_glide_ligand_efficiency>
-0.35254670594958

> <r_i_glide_ligand_efficiency_sa>
-1.03085282063903

> <r_i_glide_ligand_efficiency_ln>
-2.08910335705717

> <r_i_glide_gscore>
-8.81366764873951

> <r_i_glide_evdw>
-39.8945388793945

> <r_i_glide_ecoul>
-0.771093904972076

> <r_i_glide_energy>
-40.6656327843666

> <r_i_glide_einternal>
3.52725529670715

> <r_i_glide_emodel>
-58.7641722831923

> <i_i_glide_confnum>
71

> <i_i_glide_posenum>
363

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
50075000

> <s_rge_R1_s_m_title>
50075000

> <s_rge_R1_s_m_entry_id>
16117

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.118

> <s_rge_R1_s_m_smiles>
[*]c1c(C)[nH]c(c1)N

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
59

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
118

> <r_rge_R1_r_sd_MW>
96.1304

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
41.81

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.3486

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1ccc(N)[nH]1

> <i_rge_R1_i_sd_canvasUID>
66

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1ccc(N)[nH]1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
3a97ff8a8edef989927e4b6e35139382a8716b23a5bbc2a6b1585634

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-41.5837366375854

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-7.99952415685402

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.54543592844766

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.459495737368343

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.6721500459566

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
35.1966344190741

> <r_psp_MMGBSA_dG_Bind_vdW>
-50.1946370448341

> <r_psp_Lig_Strain_Energy>
6.66006666491893

> <r_psp_Lig_Strain_Coulomb>
-1.91215274561795

> <r_psp_Lig_Strain_Covalent>
6.54563679656142

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.174250954719939

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.928211739676271

> <r_psp_Lig_Strain_vdW>
0.924119919579191

> <r_psp_Ligand_Energy>
-10.8467035064232

> <r_psp_Ligand_Coulomb>
-33.1660297096771

> <r_psp_Ligand_Covalent>
26.3643166866854

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.98943305113121

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.5116058298547

> <r_psp_Ligand_vdW>
9.45604839755456

> <r_psp_Complex_Energy>
-34147.6814808778

> <r_psp_Complex_Coulomb>
-26500.0813678095

> <r_psp_Complex_Covalent>
4423.31627843654

> <r_psp_Complex_Hbond>
-550.557100820549

> <r_psp_Complex_Lipo>
-2177.18621543457

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5182.86675177337

> <r_psp_Complex_vdW>
-4064.05378948877

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.2438033024519

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.08737141127858

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.459495737368115

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.8464010006714

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
34.2684226793999

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-51.1187569644176

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.66334946550342

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.49502419825512

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.8565917471355

> <r_i_glide_lipo>
-5.28026949501097

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.09045142106654

> <r_i_glide_erotb>
0.667444297053534

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
546

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   336.436

> <r_qp_dipole>
     1.436

> <r_qp_SASA>
   649.548

> <r_qp_FOSA>
   313.336

> <r_qp_FISA>
   134.570

> <r_qp_PISA>
   201.642

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1123.320

> <r_qp_donorHB>
     5.000

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0018360

> <r_qp_ACxDN^.5/SA>
   0.0103275

> <r_qp_glob>
   0.8045563

> <r_qp_QPpolrz>
    38.801

> <r_qp_QPlogPC16>
    12.146

> <r_qp_QPlogPoct>
    21.581

> <r_qp_QPlogPw>
    13.186

> <r_qp_QPlogPo/w>
     3.426

> <r_qp_QPlogS>
    -5.491

> <r_qp_CIQPlogS>
    -5.095

> <r_qp_QPlogHERG>
    -5.656

> <r_qp_QPPCaco>
   524.532

> <r_qp_QPlogBB>
    -1.003

> <r_qp_QPPMDCK>
   246.296

> <r_qp_QPlogKp>
    -3.001

> <r_qp_IP(eV)>
     7.257

> <r_qp_EA(eV)>
     0.165

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.473

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    95.684

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    87.050

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00108234031654156

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,50075000
                    3D
 Structure written by MMmdl.
 49 52  0  0  1  0            999 V2000
   -3.5686   -1.6881   -0.6175 C   0  0  0  0  0  0
   -2.4757   -0.8217   -0.5031 C   0  0  0  0  0  0
   -1.1453   -1.2843   -0.2854 C   0  0  0  0  0  0
   -0.9410   -2.6715   -0.1540 C   0  0  0  0  0  0
   -2.0273   -3.5372   -0.2635 C   0  0  0  0  0  0
   -3.3109   -3.0527   -0.4942 C   0  0  0  0  0  0
   -0.2918   -0.1159   -0.2435 C   0  0  0  0  0  0
   -1.1197    1.0049   -0.3701 C   0  0  0  0  0  0
   -2.4095    0.5506   -0.5560 N   0  0  0  0  0  0
   -0.7529    2.4101   -0.3820 C   0  0  0  0  0  0
   -1.7878    3.2758   -0.3729 N   0  0  0  0  0  0
    0.4271    2.7645   -0.4051 O   0  0  0  0  0  0
   -1.6805    4.7364   -0.3630 C   0  0  0  0  0  0
   -2.9710    5.4404   -0.8483 C   0  0  0  0  0  0
   -2.8846    6.9794   -0.8219 C   0  0  0  0  0  0
   -2.4182    7.5118    0.5425 C   0  0  0  0  0  0
   -1.0785    6.8826    0.9568 C   0  0  0  0  0  0
   -1.1290    5.3419    0.9559 C   0  0  0  0  0  0
   -4.5719   -1.3255   -0.7866 H   0  0  0  0  0  0
    0.0440   -3.0721    0.0328 H   0  0  0  0  0  0
   -1.8708   -4.6015   -0.1664 H   0  0  0  0  0  0
   -4.1299   -3.7527   -0.5734 H   0  0  0  0  0  0
   -3.1814    1.1849   -0.6998 H   0  0  0  0  0  0
   -2.7186    2.9045   -0.2565 H   0  0  0  0  0  0
   -0.9397    4.9908   -1.1256 H   0  0  0  0  0  0
   -3.2228    5.1115   -1.8579 H   0  0  0  0  0  0
   -3.7991    5.1426   -0.2029 H   0  0  0  0  0  0
   -2.1932    7.3157   -1.5961 H   0  0  0  0  0  0
   -3.8544    7.4089   -1.0760 H   0  0  0  0  0  0
   -2.3232    8.5978    0.5053 H   0  0  0  0  0  0
   -3.1748    7.2967    1.2988 H   0  0  0  0  0  0
   -0.2962    7.2172    0.2735 H   0  0  0  0  0  0
   -0.7893    7.2424    1.9450 H   0  0  0  0  0  0
   -1.7685    5.0266    1.7819 H   0  0  0  0  0  0
   -0.1309    4.9554    1.1659 H   0  0  0  0  0  0
    5.3823   -2.3676   -0.6808 C   0  0  0  0  0  0
    3.9332   -2.0587   -0.9709 C   0  0  0  0  0  0
    3.0477   -2.5482   -1.9210 C   0  0  0  0  0  0
    1.8172   -1.9079   -1.7448 C   0  0  0  0  0  0
    1.9377   -1.0291   -0.6743 C   0  0  0  0  0  0
    1.0768   -0.1458   -0.0711 N   0  0  0  0  0  0
    3.2328   -1.1350   -0.2338 N   0  0  0  0  0  0
    3.6187   -0.6058    0.5346 H   0  0  0  0  0  0
    5.7859   -3.1054   -1.3748 H   0  0  0  0  0  0
    5.5154   -2.7664    0.3251 H   0  0  0  0  0  0
    6.0076   -1.4778   -0.7596 H   0  0  0  0  0  0
    3.2722   -3.2917   -2.6714 H   0  0  0  0  0  0
    0.9297   -2.0687   -2.3389 H   0  0  0  0  0  0
    1.4949    0.6452    0.3978 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 46  1  0  0  0
 37 42  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 38 47  1  0  0  0
 39 40  2  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 41 49  1  0  0  0
 42 43  1  0  0  0
M  END
> <s_m_entry_id>
7964

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34126.5309999696

> <r_psp_Prime_Solv_GB>
-5186.87556956

> <r_psp_Prime_Coulomb>
-26469.9834402643

> <r_psp_Prime_vdW>
-4065.00479028032

> <r_psp_Prime_Covalent>
4420.26459715437

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.27045714608

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.408805885725

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.502464853554

> <r_psp_Prime_Bond_SGB>
49968.6194051802

> <r_psp_Prime_Angle_Covalent>
2224.17260788439

> <r_psp_Prime_Angle_SGB>
-21652.2787915343

> <r_psp_Prime_Torsion_Covalent>
1728.58952441642

> <r_psp_Prime_NB14_LJ>
4236.6533371525

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25537.6661546678

> <r_psp_Prime_NB14_SGB>
-15611.6847954769

> <r_psp_Prime_NBShort_LJ>
-7886.18023013224

> <r_psp_Prime_NBShort_Lipo>
-2178.27045714608

> <r_psp_Prime_NBShort_Elec>
-53027.511923784

> <r_psp_Prime_NBShort_SGB>
18012.1983567956

> <r_psp_Prime_NBLong_LJ>
-415.477897300585

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.86232885193

> <r_psp_Prime_NBLong_SGB>
-1161.68321206156

> <r_psp_Prime_Self_SGB>
-34742.046532463

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
888

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11jMVtjSF1bY0hdYyhbbkhdMSlbTkhdYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
36.302808

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,50075000-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
202

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.42607080389856

> <r_i_glide_ligand_efficiency>
-0.337042832155942

> <r_i_glide_ligand_efficiency_sa>
-0.985519218704056

> <r_i_glide_ligand_efficiency_ln>
-1.99723128948973

> <r_i_glide_gscore>
-8.42607080389856

> <r_i_glide_evdw>
-44.463550567627

> <r_i_glide_ecoul>
-0.576358258724213

> <r_i_glide_energy>
-45.0399088263512

> <r_i_glide_einternal>
4.25636339187622

> <r_i_glide_emodel>
-64.04572795455

> <i_i_glide_confnum>
115

> <i_i_glide_posenum>
284

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
50075000

> <s_rge_R1_s_m_title>
50075000

> <s_rge_R1_s_m_entry_id>
16119

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.118

> <s_rge_R1_s_m_smiles>
[*]Nc([nH]1)ccc1C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
59

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
118

> <r_rge_R1_r_sd_MW>
96.1304

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
41.81

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.3486

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1ccc(N)[nH]1

> <i_rge_R1_i_sd_canvasUID>
66

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1ccc(N)[nH]1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
31d7cb49aedbac65c21adf5bafc1a3952c957a84ac27f9b86f77b726

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-44.448332066866

> <r_psp_MMGBSA_dG_Bind_Coulomb>
2.85714406935949

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.01550329955353

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.311200802543794

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.928858050559

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
29.1618088840914

> <r_psp_MMGBSA_dG_Bind_vdW>
-53.2427294666741

> <r_psp_Lig_Strain_Energy>
2.92964096389056

> <r_psp_Lig_Strain_Coulomb>
-0.9256552777865

> <r_psp_Lig_Strain_Covalent>
3.01570416766704

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0112327341300171

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.167393380533881

> <r_psp_Lig_Strain_vdW>
0.683431427606166

> <r_psp_Ligand_Energy>
13.1683728310787

> <r_psp_Ligand_Coulomb>
-13.9247703906291

> <r_psp_Ligand_Covalent>
26.8425680334093

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.81696675804223

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.48559808150243

> <r_psp_Ligand_vdW>
11.5531400278432

> <r_psp_Complex_Energy>
-34126.5309999696

> <r_psp_Complex_Coulomb>
-26469.9834402643

> <r_psp_Complex_Covalent>
4420.26459715437

> <r_psp_Complex_Hbond>
-550.408805885725

> <r_psp_Complex_Lipo>
-2178.27045714608

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5186.87556956

> <r_psp_Complex_vdW>
-4065.00479028032

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-47.3779730306996

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
3.78279934710736

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.311200802543567

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.9176253164242

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.9944155035591

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-53.9261608942847

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.77793328267464

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.66689992401196

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.5355867088728

> <r_i_glide_lipo>
-4.94986363171069

> <r_i_glide_hbond>
-0.000195683461730663

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.00068559285308

> <r_i_glide_erotb>
0.834305371316917

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1201

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   336.436

> <r_qp_dipole>
     5.689

> <r_qp_SASA>
   666.893

> <r_qp_FOSA>
   332.599

> <r_qp_FISA>
    89.643

> <r_qp_PISA>
   244.651

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1143.991

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     2.000

> <r_qp_dip^2/V>
   0.0282903

> <r_qp_ACxDN^.5/SA>
   0.0051944

> <r_qp_glob>
   0.7932148

> <r_qp_QPpolrz>
    39.397

> <r_qp_QPlogPC16>
    11.891

> <r_qp_QPlogPoct>
    18.476

> <r_qp_QPlogPw>
     9.080

> <r_qp_QPlogPo/w>
     4.781

> <r_qp_QPlogS>
    -6.471

> <r_qp_CIQPlogS>
    -5.734

> <r_qp_QPlogHERG>
    -6.045

> <r_qp_QPPCaco>
  1399.004

> <r_qp_QPlogBB>
    -0.627

> <r_qp_QPPMDCK>
   711.153

> <r_qp_QPlogKp>
    -1.926

> <r_qp_IP(eV)>
     7.232

> <r_qp_EA(eV)>
     0.374

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.905

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    73.982

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00134994315854535

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,50081037
                    3D
 Structure written by MMmdl.
 51 53  0  0  1  0            999 V2000
   -3.3687   -1.3760   -0.0744 C   0  0  0  0  0  0
   -2.2289   -0.5646   -0.0481 C   0  0  0  0  0  0
   -0.9107   -1.1006    0.0026 C   0  0  0  0  0  0
   -0.7547   -2.4976    0.0346 C   0  0  0  0  0  0
   -1.8881   -3.3078    0.0078 C   0  0  0  0  0  0
   -3.1650   -2.7558   -0.0467 C   0  0  0  0  0  0
   -0.0050    0.0210    0.0152 C   0  0  0  0  0  0
   -0.7738    1.1938   -0.0238 C   0  0  0  0  0  0
   -2.0963    0.8067   -0.0552 N   0  0  0  0  0  0
   -0.3960    2.5920    0.0259 C   0  0  0  0  0  0
    0.9265    2.8259   -0.0580 N   0  0  0  0  0  0
   -1.2415    3.4829    0.1337 O   0  0  0  0  0  0
    1.5809    4.1318    0.0164 C   0  0  0  0  0  0
    1.5213    4.8091    1.4117 C   0  0  0  0  0  0
    2.2759    6.1511    1.4821 C   0  0  0  0  0  0
    3.7131    6.0412    0.9487 C   0  0  0  0  0  0
    3.7343    5.4759   -0.4805 C   0  0  0  0  0  0
    3.0083    4.1200   -0.5820 C   0  0  0  0  0  0
   -4.3656   -0.9621   -0.1123 H   0  0  0  0  0  0
    0.2285   -2.9426    0.0794 H   0  0  0  0  0  0
   -1.7742   -4.3818    0.0301 H   0  0  0  0  0  0
   -4.0211   -3.4143   -0.0656 H   0  0  0  0  0  0
   -2.8445    1.4850   -0.0746 H   0  0  0  0  0  0
    1.5442    2.0273   -0.0823 H   0  0  0  0  0  0
    1.0193    4.7942   -0.6473 H   0  0  0  0  0  0
    0.4859    4.9683    1.7152 H   0  0  0  0  0  0
    1.9657    4.1363    2.1471 H   0  0  0  0  0  0
    1.7326    6.8999    0.9037 H   0  0  0  0  0  0
    2.2888    6.5143    2.5105 H   0  0  0  0  0  0
    4.1926    7.0205    0.9686 H   0  0  0  0  0  0
    4.3013    5.3995    1.6066 H   0  0  0  0  0  0
    3.2630    6.1896   -1.1582 H   0  0  0  0  0  0
    4.7646    5.3697   -0.8223 H   0  0  0  0  0  0
    3.6080    3.3813   -0.0472 H   0  0  0  0  0  0
    2.9772    3.8051   -1.6262 H   0  0  0  0  0  0
    1.9481   -0.2827    3.7069 C   0  0  0  0  0  0
    1.4419   -0.0329    2.3627 N   0  0  0  0  0  0
    2.0211   -0.4604    1.2199 C   0  0  0  0  0  0
    3.1130   -1.0353    1.2204 O   0  0  0  0  0  0
    1.3845   -0.1022    0.0661 N   0  0  0  0  0  0
    2.0763   -0.1667   -1.2320 C   0  0  0  0  0  0
    2.0360   -1.5470   -1.9095 C   0  0  0  0  0  0
    1.1127   -0.4174    4.3936 H   0  0  0  0  0  0
    2.5359    0.5689    4.0495 H   0  0  0  0  0  0
    2.5712   -1.1767    3.7581 H   0  0  0  0  0  0
    0.6010    0.5221    2.2977 H   0  0  0  0  0  0
    1.6414    0.5779   -1.9003 H   0  0  0  0  0  0
    3.1171    0.1365   -1.1061 H   0  0  0  0  0  0
    2.6205   -1.5355   -2.8295 H   0  0  0  0  0  0
    1.0190   -1.8301   -2.1803 H   0  0  0  0  0  0
    2.4532   -2.3229   -1.2670 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 46  1  0  0  0
 38 39  2  0  0  0
 38 40  1  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
 41 47  1  0  0  0
 41 48  1  0  0  0
 42 49  1  0  0  0
 42 50  1  0  0  0
 42 51  1  0  0  0
M  END
> <s_m_entry_id>
7305

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34111.1131638859

> <r_psp_Prime_Solv_GB>
-5184.4491580074

> <r_psp_Prime_Coulomb>
-26476.3065460219

> <r_psp_Prime_vdW>
-4058.98092231029

> <r_psp_Prime_Covalent>
4428.38815661842

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.30959612328

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.20256405393

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.727830181032

> <r_psp_Prime_Bond_SGB>
49973.808104355

> <r_psp_Prime_Angle_Covalent>
2223.89068617667

> <r_psp_Prime_Angle_SGB>
-21653.8254724346

> <r_psp_Prime_Torsion_Covalent>
1736.76964026072

> <r_psp_Prime_NB14_LJ>
4243.74272470253

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25593.5002350667

> <r_psp_Prime_NB14_SGB>
-15628.8975763386

> <r_psp_Prime_NBShort_LJ>
-7887.31808698991

> <r_psp_Prime_NBShort_Lipo>
-2173.30959612328

> <r_psp_Prime_NBShort_Elec>
-53085.5863031003

> <r_psp_Prime_NBShort_SGB>
18026.6109755801

> <r_psp_Prime_NBLong_LJ>
-415.405560022914

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1015.77952201177

> <r_psp_Prime_NBLong_SGB>
-1160.22267844334

> <r_psp_Prime_Self_SGB>
-34741.922510726

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
229

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oW0NIMl1bQ0gzXSlDKD1PKVtOSF1bQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF0zW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTM=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
40.349633

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,50081037-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1865

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-8.16260223570357

> <r_i_glide_ligand_efficiency>
-0.326504089428143

> <r_i_glide_ligand_efficiency_sa>
-0.954703748062571

> <r_i_glide_ligand_efficiency_ln>
-1.93478134331166

> <r_i_glide_gscore>
-8.16260223570357

> <r_i_glide_evdw>
-43.0229034423828

> <r_i_glide_ecoul>
-2.11291909217834

> <r_i_glide_energy>
-45.1358225345612

> <r_i_glide_einternal>
11.7288303375244

> <r_i_glide_emodel>
-57.0024049176731

> <i_i_glide_confnum>
65

> <i_i_glide_posenum>
65

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
50081037

> <s_rge_R1_s_m_title>
50081037

> <s_rge_R1_s_m_entry_id>
17547

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.813

> <s_rge_R1_s_m_smiles>
CCN([*])C(=O)NC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
668

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
813

> <r_rge_R1_r_sd_MW>
102.135

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
41.13

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.1075

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CNC(=O)NCC

> <i_rge_R1_i_sd_canvasUID>
754

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CNC(=O)NCC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
a71f135746aafeb7b097259bc0543a1cfc320cb0d68057f5ef5e4f54

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-40.322159377065

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-8.74824119361438

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.01768439382249

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.104958970749408

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.1238793591961

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
35.3853660218092

> <r_psp_MMGBSA_dG_Bind_vdW>
-49.7481302690408

> <r_psp_Lig_Strain_Energy>
5.68274126035905

> <r_psp_Lig_Strain_Coulomb>
0.323986797388493

> <r_psp_Lig_Strain_Covalent>
4.01788526193855

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.103172870310227

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.272980687580258

> <r_psp_Lig_Strain_vdW>
1.5106770183021

> <r_psp_Ligand_Energy>
24.4600362249545

> <r_psp_Ligand_Coulomb>
-8.64249088525259

> <r_psp_Ligand_Covalent>
33.9639464031905

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.66108442660726

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-13.2827436666151

> <r_psp_Ligand_vdW>
14.0824088002389

> <r_psp_Complex_Energy>
-34111.1131638859

> <r_psp_Complex_Coulomb>
-26476.3065460219

> <r_psp_Complex_Covalent>
4428.38815661842

> <r_psp_Complex_Hbond>
-550.20256405393

> <r_psp_Complex_Lipo>
-2173.30959612328

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5184.4491580074

> <r_psp_Complex_vdW>
-4058.98092231029

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-46.0049006373738

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-9.0722279910442

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868114916375

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.10495897074918

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.2270522295016

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
35.6583467093915

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-51.2588072873477

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.6128863750826

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.4193295626239

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.55756012997245

> <r_i_glide_lipo>
-3.7275408083089

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.77552991709492

> <r_i_glide_erotb>
0.808551525646142

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1650

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
1

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   342.440

> <r_qp_dipole>
     2.657

> <r_qp_SASA>
   634.211

> <r_qp_FOSA>
   395.192

> <r_qp_FISA>
    88.143

> <r_qp_PISA>
   150.876

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1139.303

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0061968

> <r_qp_ACxDN^.5/SA>
   0.0122896

> <r_qp_glob>
   0.8318094

> <r_qp_QPpolrz>
    38.313

> <r_qp_QPlogPC16>
    11.163

> <r_qp_QPlogPoct>
    19.136

> <r_qp_QPlogPw>
    12.681

> <r_qp_QPlogPo/w>
     3.123

> <r_qp_QPlogS>
    -4.417

> <r_qp_CIQPlogS>
    -4.068

> <r_qp_QPlogHERG>
    -3.599

> <r_qp_QPPCaco>
   910.572

> <r_qp_QPlogBB>
    -0.527

> <r_qp_QPPMDCK>
   736.772

> <r_qp_QPlogKp>
    -2.228

> <r_qp_IP(eV)>
     8.702

> <r_qp_EA(eV)>
     0.794

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.209

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
    25.217

> <r_qp_PSA>
    85.616

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0774429169314244

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,50081037
                    3D
 Structure written by MMmdl.
 51 53  0  0  1  0            999 V2000
   -3.3958    1.6137    0.0227 C   0  0  0  0  0  0
   -2.2851    0.7636    0.0619 C   0  0  0  0  0  0
   -0.9481    1.2485    0.0808 C   0  0  0  0  0  0
   -0.7428    2.6393    0.0582 C   0  0  0  0  0  0
   -1.8455    3.4905    0.0136 C   0  0  0  0  0  0
   -3.1422    2.9850   -0.0026 C   0  0  0  0  0  0
   -0.0657    0.1085    0.1110 C   0  0  0  0  0  0
   -0.8835   -1.0300    0.1003 C   0  0  0  0  0  0
   -2.1973   -0.6066    0.0858 N   0  0  0  0  0  0
   -0.4941   -2.4291    0.1066 C   0  0  0  0  0  0
   -1.5132   -3.3104    0.0218 N   0  0  0  0  0  0
    0.6867   -2.7661    0.2001 O   0  0  0  0  0  0
   -1.3840   -4.7701    0.0032 C   0  0  0  0  0  0
   -0.8724   -5.3624   -1.3352 C   0  0  0  0  0  0
   -0.8002   -6.9021   -1.3427 C   0  0  0  0  0  0
   -0.0468   -7.4578   -0.1234 C   0  0  0  0  0  0
   -0.6676   -6.9566    1.1907 C   0  0  0  0  0  0
   -0.7319   -5.4180    1.2560 C   0  0  0  0  0  0
   -4.4069    1.2346    0.0080 H   0  0  0  0  0  0
    0.2560    3.0494    0.0661 H   0  0  0  0  0  0
   -1.6919    4.5594   -0.0088 H   0  0  0  0  0  0
   -3.9740    3.6735   -0.0358 H   0  0  0  0  0  0
   -2.9669   -1.2599    0.0821 H   0  0  0  0  0  0
   -2.3731   -2.9561   -0.3699 H   0  0  0  0  0  0
   -2.4228   -5.0990    0.0652 H   0  0  0  0  0  0
   -1.5003   -5.0266   -2.1618 H   0  0  0  0  0  0
    0.1323   -4.9825   -1.5278 H   0  0  0  0  0  0
   -1.8118   -7.3108   -1.3581 H   0  0  0  0  0  0
   -0.3224   -7.2450   -2.2613 H   0  0  0  0  0  0
   -0.0552   -8.5482   -0.1464 H   0  0  0  0  0  0
    1.0016   -7.1588   -0.1722 H   0  0  0  0  0  0
   -1.6738   -7.3655    1.2944 H   0  0  0  0  0  0
   -0.0979   -7.3390    2.0387 H   0  0  0  0  0  0
    0.2922   -5.0582    1.3598 H   0  0  0  0  0  0
   -1.2655   -5.1156    2.1582 H   0  0  0  0  0  0
   -1.0597    2.6146   -3.9444 C   0  0  0  0  0  0
    0.2653    2.2635   -3.4526 N   0  0  0  0  0  0
    0.5982    1.0374   -3.0254 C   0  0  0  0  0  0
   -0.0739    0.0253   -3.2342 O   0  0  0  0  0  0
    1.6947    1.0679   -2.2498 N   0  0  0  0  0  0
    2.0862    0.0319   -1.2901 C   0  0  0  0  0  0
    1.4554    0.1955    0.1116 C   0  0  0  0  0  0
   -1.0945    3.6749   -4.1936 H   0  0  0  0  0  0
   -1.8175    2.4175   -3.1847 H   0  0  0  0  0  0
   -1.3068    2.0438   -4.8404 H   0  0  0  0  0  0
    0.9388    3.0119   -3.3800 H   0  0  0  0  0  0
    2.2968    1.8765   -2.3003 H   0  0  0  0  0  0
    1.8481   -0.9557   -1.6912 H   0  0  0  0  0  0
    3.1724    0.0593   -1.1992 H   0  0  0  0  0  0
    1.7862    1.1397    0.5456 H   0  0  0  0  0  0
    1.8769   -0.5622    0.7718 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 46  1  0  0  0
 38 39  2  0  0  0
 38 40  1  0  0  0
 40 41  1  0  0  0
 40 47  1  0  0  0
 41 42  1  0  0  0
 41 48  1  0  0  0
 41 49  1  0  0  0
 42 50  1  0  0  0
 42 51  1  0  0  0
M  END
> <s_m_entry_id>
7188

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34153.7758492966

> <r_psp_Prime_Solv_GB>
-5189.38282253276

> <r_psp_Prime_Coulomb>
-26501.4522854872

> <r_psp_Prime_vdW>
-4059.85062778292

> <r_psp_Prime_Covalent>
4418.56880430395

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.20631330603

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.200070504043

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.692067307833

> <r_psp_Prime_Bond_SGB>
49987.615385344

> <r_psp_Prime_Angle_Covalent>
2224.56611382374

> <r_psp_Prime_Angle_SGB>
-21668.3182826085

> <r_psp_Prime_Torsion_Covalent>
1727.31062317238

> <r_psp_Prime_NB14_LJ>
4239.77304680262

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25549.289177727

> <r_psp_Prime_NB14_SGB>
-15618.611810103

> <r_psp_Prime_NBShort_LJ>
-7884.6112692141

> <r_psp_Prime_NBShort_Lipo>
-2175.20631330603

> <r_psp_Prime_NBShort_Elec>
-53067.7645193619

> <r_psp_Prime_NBShort_SGB>
18027.317416858

> <r_psp_Prime_NBLong_LJ>
-415.012405371439

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.02305614766

> <r_psp_Prime_NBLong_SGB>
-1166.05150419173

> <r_psp_Prime_Self_SGB>
-34751.3340278316

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
112

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11bTkhdQyg9TylbTkhdW0NIMl1bQ0gyXWMoYyhjMTIpW2NIXVtjSF1bY0hdW2NIXTEpYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0001

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0001

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
30.788651

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,50081037-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1866

> <i_i_glide_rotatable_bonds>
8

> <r_i_docking_score>
-8.47884827560131

> <r_i_glide_ligand_efficiency>
-0.339153931024053

> <r_i_glide_ligand_efficiency_sa>
-0.991692109234908

> <r_i_glide_ligand_efficiency_ln>
-2.00974113189648

> <r_i_glide_gscore>
-8.47884827560131

> <r_i_glide_evdw>
-44.460880279541

> <r_i_glide_ecoul>
-0.783574104309082

> <r_i_glide_energy>
-45.2444543838501

> <r_i_glide_einternal>
4.25996255874634

> <r_i_glide_emodel>
-65.9258530056253

> <i_i_glide_confnum>
88

> <i_i_glide_posenum>
295

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
50081037

> <s_rge_R1_s_m_title>
50081037

> <s_rge_R1_s_m_entry_id>
17548

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.813

> <s_rge_R1_s_m_smiles>
[*]CCNC(=O)NC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
668

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
813

> <r_rge_R1_r_sd_MW>
102.135

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
41.13

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.1075

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CNC(=O)NCC

> <i_rge_R1_i_sd_canvasUID>
754

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CNC(=O)NCC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
ea551a9b984c19863811e5db0b556fe5cf37db340ec8c5f4d54dedba

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-43.235828392324

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-8.21450256969911

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.078870334155

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.102465420861904

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.1407683812668

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
33.8159806004514

> <r_psp_MMGBSA_dG_Bind_vdW>
-48.6729429550096

> <r_psp_Lig_Strain_Energy>
3.41470922401118

> <r_psp_Lig_Strain_Coulomb>
-3.2938056115345

> <r_psp_Lig_Strain_Covalent>
3.07907120226752

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0206589991147921

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
1.55302410589053

> <r_psp_Lig_Strain_vdW>
2.09707852650238

> <r_psp_Ligand_Energy>
-15.2889801704661

> <r_psp_Ligand_Coulomb>
-34.3219689745301

> <r_psp_Ligand_Covalent>
25.0834081483886

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.54091258728307

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-16.6470227706216

> <r_psp_Ligand_vdW>
12.1375160135802

> <r_psp_Complex_Energy>
-34153.7758492966

> <r_psp_Complex_Coulomb>
-26501.4522854872

> <r_psp_Complex_Covalent>
4418.56880430395

> <r_psp_Complex_Hbond>
-550.200070504043

> <r_psp_Complex_Lipo>
-2175.20631330603

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.38282253276

> <r_psp_Complex_vdW>
-4059.85062778292

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-46.6505376162822

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.92069695820464

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.102465420861677

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.1201093821469

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
32.2629564945628

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.7700214815163

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.72943313569296

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.59414970353944

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.2481870022033

> <r_i_glide_lipo>
-4.81670989787513

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.45353038400737

> <r_i_glide_erotb>
1.1319721359046

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1110

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
1

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   342.440

> <r_qp_dipole>
     4.376

> <r_qp_SASA>
   608.495

> <r_qp_FOSA>
   376.787

> <r_qp_FISA>
    97.497

> <r_qp_PISA>
   134.211

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1120.139

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0170994

> <r_qp_ACxDN^.5/SA>
   0.0147906

> <r_qp_glob>
   0.8572141

> <r_qp_QPpolrz>
    36.745

> <r_qp_QPlogPC16>
    11.196

> <r_qp_QPlogPoct>
    20.263

> <r_qp_QPlogPw>
    13.387

> <r_qp_QPlogPo/w>
     2.725

> <r_qp_QPlogS>
    -3.806

> <r_qp_CIQPlogS>
    -3.948

> <r_qp_QPlogHERG>
    -3.108

> <r_qp_QPPCaco>
   825.114

> <r_qp_QPlogBB>
    -0.622

> <r_qp_QPPMDCK>
   590.821

> <r_qp_QPlogKp>
    -2.364

> <r_qp_IP(eV)>
     8.269

> <r_qp_EA(eV)>
     0.333

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.034

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    95.099

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
    19.450

> <r_qp_PSA>
    93.487

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.231609401701751

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,50081196
                    3D
 Structure written by MMmdl.
 47 49  0  0  1  0            999 V2000
   -3.4109    1.5665    0.0389 C   0  0  0  0  0  0
   -2.2881    0.7314    0.0330 C   0  0  0  0  0  0
   -0.9520    1.2311   -0.0009 C   0  0  0  0  0  0
   -0.7746    2.6293   -0.0277 C   0  0  0  0  0  0
   -1.8905    3.4636   -0.0205 C   0  0  0  0  0  0
   -3.1787    2.9405    0.0116 C   0  0  0  0  0  0
   -0.0720    0.0796    0.0034 C   0  0  0  0  0  0
   -0.8826   -1.0610    0.0322 C   0  0  0  0  0  0
   -2.1957   -0.6397    0.0591 N   0  0  0  0  0  0
   -0.4857   -2.4581    0.0719 C   0  0  0  0  0  0
   -1.4969   -3.3472   -0.0223 N   0  0  0  0  0  0
    0.6956   -2.7824    0.2038 O   0  0  0  0  0  0
   -1.3581   -4.8059    0.0015 C   0  0  0  0  0  0
   -0.7968   -5.4305   -1.3021 C   0  0  0  0  0  0
   -0.7097   -6.9692   -1.2635 C   0  0  0  0  0  0
    0.0047   -7.4834   -0.0031 C   0  0  0  0  0  0
   -0.6672   -6.9524    1.2734 C   0  0  0  0  0  0
   -0.7447   -5.4134    1.2933 C   0  0  0  0  0  0
   -4.4168    1.1733    0.0641 H   0  0  0  0  0  0
    0.2082    3.0717   -0.0530 H   0  0  0  0  0  0
   -1.7533    4.5349   -0.0403 H   0  0  0  0  0  0
   -4.0205    3.6174    0.0158 H   0  0  0  0  0  0
   -2.9635   -1.2943    0.0967 H   0  0  0  0  0  0
   -2.3489   -3.0082   -0.4440 H   0  0  0  0  0  0
   -2.3958   -5.1421    0.0380 H   0  0  0  0  0  0
   -1.4005   -5.1255   -2.1580 H   0  0  0  0  0  0
    0.2100   -5.0464   -1.4728 H   0  0  0  0  0  0
   -1.7166   -7.3878   -1.3029 H   0  0  0  0  0  0
   -0.1970   -7.3331   -2.1548 H   0  0  0  0  0  0
    0.0064   -8.5740    0.0042 H   0  0  0  0  0  0
    1.0514   -7.1758   -0.0226 H   0  0  0  0  0  0
   -1.6737   -7.3659    1.3514 H   0  0  0  0  0  0
   -0.1261   -7.3061    2.1520 H   0  0  0  0  0  0
    0.2724   -5.0424    1.4228 H   0  0  0  0  0  0
   -1.3119   -5.0906    2.1677 H   0  0  0  0  0  0
    4.5752    2.1495    0.0358 C   0  0  0  0  0  0
    3.6706    0.9117   -0.0391 C   0  0  2  0  0  0
    3.9919    0.1587   -1.0927 F   0  0  0  0  0  0
    2.1782    1.2888   -0.0381 C   0  0  0  0  0  0
    1.3052    0.1263   -0.0203 N   0  0  0  0  0  0
    4.3649    2.7404    0.9278 H   0  0  0  0  0  0
    4.4350    2.7953   -0.8318 H   0  0  0  0  0  0
    5.6269    1.8636    0.0698 H   0  0  0  0  0  0
    3.8766    0.2857    0.8308 H   0  0  0  0  0  0
    1.9618    1.8983    0.8401 H   0  0  0  0  0  0
    1.9559    1.8836   -0.9248 H   0  0  0  0  0  0
    1.8268   -0.7393   -0.0318 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 41  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 44  1  0  0  0
 39 40  1  0  0  0
 39 45  1  0  0  0
 39 46  1  0  0  0
 40 47  1  0  0  0
M  END
> <s_m_entry_id>
7778

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34111.8652917013

> <r_psp_Prime_Solv_GB>
-5191.40760461588

> <r_psp_Prime_Coulomb>
-26459.8778741581

> <r_psp_Prime_vdW>
-4056.51427760054

> <r_psp_Prime_Covalent>
4417.12508554752

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2174.77450905115

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.16357783555

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.400066738506

> <r_psp_Prime_Bond_SGB>
49972.7904114993

> <r_psp_Prime_Angle_Covalent>
2222.4452918893

> <r_psp_Prime_Angle_SGB>
-21650.3192851441

> <r_psp_Prime_Torsion_Covalent>
1727.27972691971

> <r_psp_Prime_NB14_LJ>
4237.52400414841

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25573.8007383851

> <r_psp_Prime_NB14_SGB>
-15628.0349457751

> <r_psp_Prime_NBShort_LJ>
-7879.14724210139

> <r_psp_Prime_NBShort_Lipo>
-2174.77450905115

> <r_psp_Prime_NBShort_Elec>
-53049.6438587778

> <r_psp_Prime_NBShort_SGB>
18023.0937026831

> <r_psp_Prime_NBLong_LJ>
-414.891039647556

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1015.9652462346

> <r_psp_Prime_NBLong_SGB>
-1166.58824617288

> <r_psp_Prime_Self_SGB>
-34742.3492417063

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
702

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtOSF1bQ0gyXVtDQEBIXShGKVtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.748438

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,50081196-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2407

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.30835101237434

> <r_i_glide_ligand_efficiency>
-0.361232652711928

> <r_i_glide_ligand_efficiency_sa>
-1.02729761201794

> <r_i_glide_ligand_efficiency_ln>
-2.00903461075393

> <r_i_glide_gscore>
-8.30835101237434

> <r_i_glide_evdw>
-39.0272216796875

> <r_i_glide_ecoul>
1.03361260890961

> <r_i_glide_energy>
-37.9936090707779

> <r_i_glide_einternal>
0.634356141090393

> <r_i_glide_emodel>
-54.7071672169156

> <i_i_glide_confnum>
55

> <i_i_glide_posenum>
373

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
50081196

> <s_rge_R1_s_m_title>
50081196

> <s_rge_R1_s_m_entry_id>
17987

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.1004

> <s_rge_R1_s_m_smiles>
[*]NC[C@@H](F)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
830

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
1004

> <r_rge_R1_r_sd_MW>
77.1007

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
5

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.02

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.1305

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
C[C@H](F)CN

> <i_rge_R1_i_sd_canvasUID>
945

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
C[C@H](F)CN

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
6ed3411b3adee858bbe0737b1b9e3c91992a68b61233f6e83235aeb5

> <i_psp_number_heavy_atoms>
23

> <r_psp_MMGBSA_dG_Bind>
-40.7344719011962

> <r_psp_MMGBSA_dG_Bind_Coulomb>
2.71370623079201

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.43134901615758

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0659727523686797

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.4437354103252

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
20.7916053678264

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.1614243531849

> <r_psp_Lig_Strain_Energy>
4.61368430409996

> <r_psp_Lig_Strain_Coulomb>
-0.75395448871344

> <r_psp_Lig_Strain_Covalent>
3.43154988426989

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0647062973959409

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.575816175450669

> <r_psp_Lig_Strain_vdW>
1.29556643569692

> <r_psp_Ligand_Energy>
24.1202209336827

> <r_psp_Ligand_Coulomb>
-3.6757664459381

> <r_psp_Ligand_Covalent>
23.2872107099546

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.80614130334719

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-5.64742962112113

> <r_psp_Ligand_vdW>
11.9623475941345

> <r_psp_Complex_Energy>
-34111.8652917013

> <r_psp_Complex_Coulomb>
-26459.8778741581

> <r_psp_Complex_Covalent>
4417.12508554752

> <r_psp_Complex_Hbond>
-550.16357783555

> <r_psp_Complex_Lipo>
-2174.77450905115

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5191.40760461588

> <r_psp_Complex_vdW>
-4056.51427760054

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-45.3481562052402

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
3.46766071946695

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0659727523684523

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.508441707716

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
20.215789192378

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.4569907888867

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.77106399570418

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.65659599355628

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.84996466547932

> <r_i_glide_lipo>
-4.98580177520802

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.45087320387897

> <r_i_glide_erotb>
0.924643159360589

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1380

> <s_rge_R1_s_st_Chirality_1>
2_S_3_4_1_9

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   317.405

> <r_qp_dipole>
     3.664

> <r_qp_SASA>
   633.858

> <r_qp_FOSA>
   365.771

> <r_qp_FISA>
    57.661

> <r_qp_PISA>
   173.195

> <r_qp_WPSA>
    37.230

> <r_qp_volume>
  1086.447

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0123566

> <r_qp_ACxDN^.5/SA>
   0.0055778

> <r_qp_glob>
   0.8063292

> <r_qp_QPpolrz>
    35.769

> <r_qp_QPlogPC16>
    10.117

> <r_qp_QPlogPoct>
    15.720

> <r_qp_QPlogPw>
     7.117

> <r_qp_QPlogPo/w>
     4.232

> <r_qp_QPlogS>
    -4.803

> <r_qp_CIQPlogS>
    -3.977

> <r_qp_QPlogHERG>
    -6.218

> <r_qp_QPPCaco>
   701.461

> <r_qp_QPlogBB>
     0.161

> <r_qp_QPPMDCK>
   596.658

> <r_qp_QPlogKp>
    -3.555

> <r_qp_IP(eV)>
     7.408

> <r_qp_EA(eV)>
     0.226

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.763

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
    37.230

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    59.252

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.00139330114968329

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,50090622
                    3D
 Structure written by MMmdl.
 45 48  0  0  1  0            999 V2000
   -3.2896    1.7140    0.2371 C   0  0  0  0  0  0
   -2.2342    0.7999    0.1435 C   0  0  0  0  0  0
   -0.8707    1.2056    0.0855 C   0  0  0  0  0  0
   -0.5816    2.5813    0.1341 C   0  0  0  0  0  0
   -1.6299    3.4948    0.2292 C   0  0  0  0  0  0
   -2.9534    3.0669    0.2780 C   0  0  0  0  0  0
   -0.0706    0.0116   -0.0133 C   0  0  0  0  0  0
   -0.9510   -1.0781    0.0096 C   0  0  0  0  0  0
   -2.2338   -0.5738    0.0842 N   0  0  0  0  0  0
   -0.6656   -2.4928   -0.1321 C   0  0  0  0  0  0
   -1.6393   -3.3155    0.3089 N   0  0  0  0  0  0
    0.3976   -2.8911   -0.6104 O   0  0  0  0  0  0
   -1.6117   -4.7790    0.2634 C   0  0  0  0  0  0
   -2.6129   -5.4323    1.2467 C   0  0  0  0  0  0
   -2.6179   -6.9728    1.1956 C   0  0  0  0  0  0
   -2.7822   -7.5075   -0.2359 C   0  0  0  0  0  0
   -1.7054   -6.9339   -1.1706 C   0  0  0  0  0  0
   -1.6814   -5.3927   -1.1611 C   0  0  0  0  0  0
   -4.3211    1.3957    0.2775 H   0  0  0  0  0  0
    0.4388    2.9332    0.1007 H   0  0  0  0  0  0
   -1.4121    4.5523    0.2661 H   0  0  0  0  0  0
   -3.7407    3.8029    0.3508 H   0  0  0  0  0  0
   -3.0432   -1.1771    0.0857 H   0  0  0  0  0  0
   -2.5002   -2.9033    0.6368 H   0  0  0  0  0  0
   -0.6317   -5.0735    0.6484 H   0  0  0  0  0  0
   -2.4057   -5.1075    2.2674 H   0  0  0  0  0  0
   -3.6198   -5.0888    1.0037 H   0  0  0  0  0  0
   -1.6852   -7.3507    1.6174 H   0  0  0  0  0  0
   -3.4156   -7.3613    1.8300 H   0  0  0  0  0  0
   -2.7307   -8.5970   -0.2335 H   0  0  0  0  0  0
   -3.7723   -7.2486   -0.6140 H   0  0  0  0  0  0
   -0.7271   -7.3106   -0.8677 H   0  0  0  0  0  0
   -1.8665   -7.2951   -2.1870 H   0  0  0  0  0  0
   -2.5903   -5.0405   -1.6514 H   0  0  0  0  0  0
   -0.8429   -5.0488   -1.7679 H   0  0  0  0  0  0
    2.0614    1.6087   -1.8637 N   0  0  0  0  0  0
    2.3118    0.6775   -0.8969 C   0  0  0  0  0  0
    3.5654    0.2081   -0.4924 C   0  0  0  0  0  0
    3.3577   -0.7268    0.5033 C   0  0  0  0  0  0
    2.0311   -0.8581    0.7370 O   0  0  0  0  0  0
    1.3862   -0.0138   -0.1121 C   0  0  0  0  0  0
    2.8084    2.0490   -2.3811 H   0  0  0  0  0  0
    1.1190    1.8826   -2.1021 H   0  0  0  0  0  0
    4.5220    0.5177   -0.8861 H   0  0  0  0  0  0
    4.0152   -1.3406    1.1009 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 37 41  2  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 44  1  0  0  0
 39 40  1  0  0  0
 39 45  1  0  0  0
 40 41  1  0  0  0
M  END
> <s_m_entry_id>
7227

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34124.4619071599

> <r_psp_Prime_Solv_GB>
-5186.6316201464

> <r_psp_Prime_Coulomb>
-26478.6698307776

> <r_psp_Prime_vdW>
-4059.49424686076

> <r_psp_Prime_Covalent>
4418.67282868083

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2171.95177360202

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.134730466364

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.492474364658

> <r_psp_Prime_Bond_SGB>
49994.4222427016

> <r_psp_Prime_Angle_Covalent>
2224.43288229458

> <r_psp_Prime_Angle_SGB>
-21662.8690010154

> <r_psp_Prime_Torsion_Covalent>
1726.74747202158

> <r_psp_Prime_NB14_LJ>
4235.85437096289

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25595.0636234765

> <r_psp_Prime_NB14_SGB>
-15633.1842672029

> <r_psp_Prime_NBShort_LJ>
-7880.76432096266

> <r_psp_Prime_NBShort_Lipo>
-2171.95177360202

> <r_psp_Prime_NBShort_Elec>
-53092.7715046112

> <r_psp_Prime_NBShort_SGB>
18033.5317392427

> <r_psp_Prime_NBLong_LJ>
-414.584296860994

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.03805035707

> <r_psp_Prime_NBLong_SGB>
-1162.94468276098

> <r_psp_Prime_Self_SGB>
-34755.5876511114

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
151

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W05IMl1jMVtjSF1bY0hdb2MxLWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0026

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0026

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
33.762893

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,50090622-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1440

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.6775042697435

> <r_i_glide_ligand_efficiency>
-0.361562677905979

> <r_i_glide_ligand_efficiency_sa>
-1.04292723259336

> <r_i_glide_ligand_efficiency_ln>
-2.07692495647449

> <r_i_glide_gscore>
-8.6775042697435

> <r_i_glide_evdw>
-42.6382675170898

> <r_i_glide_ecoul>
-1.13705658912659

> <r_i_glide_energy>
-43.7753241062164

> <r_i_glide_einternal>
1.77149820327759

> <r_i_glide_emodel>
-63.9683295069629

> <i_i_glide_confnum>
47

> <i_i_glide_posenum>
6

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
50090622

> <s_rge_R1_s_m_title>
50090622

> <s_rge_R1_s_m_entry_id>
17172

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.612

> <s_rge_R1_s_m_smiles>
[*]c1c(N)cco1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
488

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
612

> <r_rge_R1_r_sd_MW>
83.0886

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
39.16

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.1774

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Nc1ccoc1

> <i_rge_R1_i_sd_canvasUID>
554

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Nc1ccoc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
e252443f2d0fde499b1d5e50e08af2abbe32e439f18bce75763d2dc4

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-38.9622314051594

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.64899862574384

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.12246299988874

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0371253831831382

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.321745685113

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
31.0490951425527

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.1259198534603

> <r_psp_Lig_Strain_Energy>
3.74776375604117

> <r_psp_Lig_Strain_Coulomb>
0.133568918159128

> <r_psp_Lig_Strain_Covalent>
2.12266386800171

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.00234370047510568

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.142314082257002

> <r_psp_Lig_Strain_vdW>
1.35156058809837

> <r_psp_Ligand_Energy>
9.75136497906945

> <r_psp_Ligand_Coulomb>
-14.1050182088611

> <r_psp_Ligand_Covalent>
26.1438398595278

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.10539557942439

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.1289349263627

> <r_psp_Ligand_vdW>
9.94687383418994

> <r_psp_Complex_Energy>
-34124.4619071599

> <r_psp_Complex_Coulomb>
-26478.6698307776

> <r_psp_Complex_Covalent>
4418.67282868083

> <r_psp_Complex_Hbond>
-550.134730466364

> <r_psp_Complex_Lipo>
-2171.95177360202

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5186.6316201464

> <r_psp_Complex_vdW>
-4059.49424686076

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-42.7099951611453

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.78256754394533

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0371253831829108

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.3194019846333

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
30.9067810602974

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-47.4774804415633

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.62342630854831

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.43513946282246

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.32544983555529

> <r_i_glide_lipo>
-4.87549588644651

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.21528659690675

> <r_i_glide_erotb>
0.715750077833241

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
744

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   323.394

> <r_qp_dipole>
     5.481

> <r_qp_SASA>
   612.039

> <r_qp_FOSA>
   239.780

> <r_qp_FISA>
    97.827

> <r_qp_PISA>
   274.432

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1056.606

> <r_qp_donorHB>
     3.500

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0284309

> <r_qp_ACxDN^.5/SA>
   0.0122269

> <r_qp_glob>
   0.8197120

> <r_qp_QPpolrz>
    36.826

> <r_qp_QPlogPC16>
    11.410

> <r_qp_QPlogPoct>
    19.591

> <r_qp_QPlogPw>
    12.129

> <r_qp_QPlogPo/w>
     2.850

> <r_qp_QPlogS>
    -3.830

> <r_qp_CIQPlogS>
    -3.694

> <r_qp_QPlogHERG>
    -6.484

> <r_qp_QPPCaco>
   291.816

> <r_qp_QPlogBB>
    -0.189

> <r_qp_QPPMDCK>
   144.569

> <r_qp_QPlogKp>
    -4.130

> <r_qp_IP(eV)>
     7.389

> <r_qp_EA(eV)>
     0.435

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.371

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    87.756

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    80.914

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00354665068958387

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,50090622
                    3D
 Structure written by MMmdl.
 45 48  0  0  1  0            999 V2000
   -3.2713   -1.6990    0.1440 C   0  0  0  0  0  0
   -2.2195   -0.7785    0.0728 C   0  0  0  0  0  0
   -0.8529   -1.1764    0.0328 C   0  0  0  0  0  0
   -0.5570   -2.5509    0.0712 C   0  0  0  0  0  0
   -1.6016   -3.4708    0.1443 C   0  0  0  0  0  0
   -2.9280   -3.0504    0.1791 C   0  0  0  0  0  0
   -0.0566    0.0221   -0.0404 C   0  0  0  0  0  0
   -0.9444    1.1070   -0.0323 C   0  0  0  0  0  0
   -2.2253    0.5955    0.0208 N   0  0  0  0  0  0
   -0.6692    2.5233   -0.1727 C   0  0  0  0  0  0
   -1.6363    3.3379    0.2967 N   0  0  0  0  0  0
    0.3793    2.9298   -0.6754 O   0  0  0  0  0  0
   -1.6161    4.8019    0.2601 C   0  0  0  0  0  0
   -1.7321    5.4249   -1.1571 C   0  0  0  0  0  0
   -1.7601    6.9662   -1.1561 C   0  0  0  0  0  0
   -2.8092    7.5302   -0.1846 C   0  0  0  0  0  0
   -2.5992    6.9861    1.2375 C   0  0  0  0  0  0
   -2.5887    5.4453    1.2782 C   0  0  0  0  0  0
   -4.3051   -1.3870    0.1709 H   0  0  0  0  0  0
    0.4657   -2.8969    0.0472 H   0  0  0  0  0  0
   -1.3789   -4.5275    0.1749 H   0  0  0  0  0  0
   -3.7121   -3.7913    0.2348 H   0  0  0  0  0  0
   -3.0377    1.1946    0.0113 H   0  0  0  0  0  0
   -2.4855    2.9193    0.6458 H   0  0  0  0  0  0
   -0.6261    5.0977    0.6169 H   0  0  0  0  0  0
   -0.9122    5.0866   -1.7918 H   0  0  0  0  0  0
   -2.6549    5.0733   -1.6208 H   0  0  0  0  0  0
   -0.7739    7.3439   -0.8813 H   0  0  0  0  0  0
   -1.9531    7.3333   -2.1648 H   0  0  0  0  0  0
   -2.7605    8.6198   -0.1765 H   0  0  0  0  0  0
   -3.8097    7.2713   -0.5343 H   0  0  0  0  0  0
   -1.6547    7.3632    1.6324 H   0  0  0  0  0  0
   -3.3774    7.3685    1.8993 H   0  0  0  0  0  0
   -3.6015    5.1003    1.0637 H   0  0  0  0  0  0
   -2.3490    5.1146    2.2899 H   0  0  0  0  0  0
    4.8182   -0.7349   -0.8606 N   0  0  0  0  0  0
    3.6128   -0.2616   -0.4319 C   0  0  0  0  0  0
    2.3404   -0.7381   -0.7623 C   0  0  0  0  0  0
    1.4000    0.0432   -0.1058 C   0  0  0  0  0  0
    2.0481    0.9775    0.6351 O   0  0  0  0  0  0
    3.3774    0.7975    0.4313 C   0  0  0  0  0  0
    4.8859   -1.5390   -1.4678 H   0  0  0  0  0  0
    5.6872   -0.3079   -0.5734 H   0  0  0  0  0  0
    2.1247   -1.5685   -1.4179 H   0  0  0  0  0  0
    4.0291    1.4801    0.9561 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 37 41  2  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 44  1  0  0  0
 39 40  1  0  0  0
 40 41  1  0  0  0
 41 45  1  0  0  0
M  END
> <s_m_entry_id>
7196

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34148.5902427286

> <r_psp_Prime_Solv_GB>
-5186.50700067906

> <r_psp_Prime_Coulomb>
-26501.1188390416

> <r_psp_Prime_vdW>
-4061.54392504367

> <r_psp_Prime_Covalent>
4421.43811669583

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.79319619386

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.812864478662

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.326397693488

> <r_psp_Prime_Bond_SGB>
49990.7179003703

> <r_psp_Prime_Angle_Covalent>
2224.33330438111

> <r_psp_Prime_Angle_SGB>
-21666.0336503742

> <r_psp_Prime_Torsion_Covalent>
1729.77841462123

> <r_psp_Prime_NB14_LJ>
4236.25270722631

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25517.5511416212

> <r_psp_Prime_NB14_SGB>
-15613.1310742434

> <r_psp_Prime_NBShort_LJ>
-7883.13742596042

> <r_psp_Prime_NBShort_Lipo>
-2173.79319619386

> <r_psp_Prime_NBShort_Elec>
-53037.8024316446

> <r_psp_Prime_NBShort_SGB>
18016.3876102608

> <r_psp_Prime_NBLong_LJ>
-414.659206309567

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.13245098187

> <r_psp_Prime_NBLong_SGB>
-1161.69834228515

> <r_psp_Prime_Self_SGB>
-34752.7494444074

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
120

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKG9bY0hdMylbY0hdYzNbTkgyXSljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0029

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0029

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
32.719801

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,50090622-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1439

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-9.06393560771832

> <r_i_glide_ligand_efficiency>
-0.37766398365493

> <r_i_glide_ligand_efficiency_sa>
-1.08937143513979

> <r_i_glide_ligand_efficiency_ln>
-2.16941570783052

> <r_i_glide_gscore>
-9.06393560771832

> <r_i_glide_evdw>
-43.4512252807617

> <r_i_glide_ecoul>
-1.85243213176727

> <r_i_glide_energy>
-45.303657412529

> <r_i_glide_einternal>
1.44297993183136

> <r_i_glide_emodel>
-67.5011473194583

> <i_i_glide_confnum>
37

> <i_i_glide_posenum>
279

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
50090622

> <s_rge_R1_s_m_title>
50090622

> <s_rge_R1_s_m_entry_id>
17171

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.612

> <s_rge_R1_s_m_smiles>
[*]c1cc(co1)N

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
488

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
612

> <r_rge_R1_r_sd_MW>
83.0886

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
39.16

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.1774

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Nc1ccoc1

> <i_rge_R1_i_sd_canvasUID>
554

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Nc1ccoc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
27406c126a6b0d424857bf8497b7d1a082c8294116be70335bbd4167

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-43.9498052204654

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-9.08203722310645

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.53201913385692

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.715259395481098

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.0294925818221

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
31.302034344194

> <r_psp_MMGBSA_dG_Bind_vdW>
-48.9570694980143

> <r_psp_Lig_Strain_Energy>
5.44510534779729

> <r_psp_Lig_Strain_Coulomb>
-1.85321486513335

> <r_psp_Lig_Strain_Covalent>
5.53222000197036

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0351689969188824

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.614139668575575

> <r_psp_Lig_Strain_vdW>
1.11679154546576

> <r_psp_Ligand_Energy>
-9.38939677429346

> <r_psp_Ligand_Coulomb>
-33.1209878754599

> <r_psp_Ligand_Covalent>
25.4995717405601

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.23907127455719

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.2572546606669

> <r_psp_Ligand_vdW>
10.7283452958304

> <r_psp_Complex_Energy>
-34148.5902427286

> <r_psp_Complex_Coulomb>
-26501.1188390416

> <r_psp_Complex_Covalent>
4421.43811669583

> <r_psp_Complex_Hbond>
-550.812864478662

> <r_psp_Complex_Lipo>
-2173.79319619386

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5186.50700067906

> <r_psp_Complex_vdW>
-4061.54392504367

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.3949105682113

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-7.22882235801444

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.715259395480871

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.0646615787359

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
30.6878946756196

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.0738610434846

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.83124188418606

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.74686282627908

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.5192051144074

> <r_i_glide_lipo>
-4.91241165058679

> <r_i_glide_hbond>
-0.192900214961968

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.22394773619963

> <r_i_glide_erotb>
0.715750077833241

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
255

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   323.394

> <r_qp_dipole>
     4.181

> <r_qp_SASA>
   614.275

> <r_qp_FOSA>
   237.561

> <r_qp_FISA>
   114.251

> <r_qp_PISA>
   262.463

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1059.745

> <r_qp_donorHB>
     3.500

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0164980

> <r_qp_ACxDN^.5/SA>
   0.0121824

> <r_qp_glob>
   0.8183457

> <r_qp_QPpolrz>
    36.837

> <r_qp_QPlogPC16>
    11.471

> <r_qp_QPlogPoct>
    19.489

> <r_qp_QPlogPw>
    12.164

> <r_qp_QPlogPo/w>
     2.741

> <r_qp_QPlogS>
    -3.868

> <r_qp_CIQPlogS>
    -3.694

> <r_qp_QPlogHERG>
    -6.449

> <r_qp_QPPCaco>
   203.873

> <r_qp_QPlogBB>
    -0.356

> <r_qp_QPPMDCK>
    98.114

> <r_qp_QPlogKp>
    -4.475

> <r_qp_IP(eV)>
     7.528

> <r_qp_EA(eV)>
     0.519

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.379

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    84.329

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    82.218

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00146906734012999

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,50090622
                    3D
 Structure written by MMmdl.
 45 48  0  0  1  0            999 V2000
   -3.3088    1.7124    0.2439 C   0  0  0  0  0  0
   -2.2484    0.8041    0.1485 C   0  0  0  0  0  0
   -0.8863    1.2162    0.1034 C   0  0  0  0  0  0
   -0.6044    2.5927    0.1698 C   0  0  0  0  0  0
   -1.6572    3.5005    0.2679 C   0  0  0  0  0  0
   -2.9791    3.0663    0.3022 C   0  0  0  0  0  0
   -0.0786    0.0265   -0.0045 C   0  0  0  0  0  0
   -0.9560   -1.0673    0.0079 C   0  0  0  0  0  0
   -2.2412   -0.5687    0.0772 N   0  0  0  0  0  0
   -0.6675   -2.4808   -0.1403 C   0  0  0  0  0  0
   -1.6373   -3.3076    0.3016 N   0  0  0  0  0  0
    0.3954   -2.8749   -0.6221 O   0  0  0  0  0  0
   -1.6053   -4.7709    0.2516 C   0  0  0  0  0  0
   -2.5946   -5.4304    1.2431 C   0  0  0  0  0  0
   -2.5978   -6.9708    1.1852 C   0  0  0  0  0  0
   -2.7761   -7.4991   -0.2473 C   0  0  0  0  0  0
   -1.7083   -6.9210   -1.1895 C   0  0  0  0  0  0
   -1.6870   -5.3798   -1.1743 C   0  0  0  0  0  0
   -4.3390    1.3893    0.2735 H   0  0  0  0  0  0
    0.4147    2.9495    0.1464 H   0  0  0  0  0  0
   -1.4442    4.5584    0.3182 H   0  0  0  0  0  0
   -3.7701    3.7982    0.3777 H   0  0  0  0  0  0
   -3.0481   -1.1753    0.0688 H   0  0  0  0  0  0
   -2.4992   -2.8989    0.6312 H   0  0  0  0  0  0
   -0.6210   -5.0645    0.6260 H   0  0  0  0  0  0
   -2.3767   -5.1095    2.2630 H   0  0  0  0  0  0
   -3.6049   -5.0877    1.0126 H   0  0  0  0  0  0
   -1.6602   -7.3489    1.5959 H   0  0  0  0  0  0
   -3.3885   -7.3634    1.8259 H   0  0  0  0  0  0
   -2.7250   -8.5886   -0.2511 H   0  0  0  0  0  0
   -3.7700   -7.2386   -0.6145 H   0  0  0  0  0  0
   -0.7270   -7.2977   -0.8964 H   0  0  0  0  0  0
   -1.8775   -7.2788   -2.2059 H   0  0  0  0  0  0
   -2.6012   -5.0272   -1.6548 H   0  0  0  0  0  0
   -0.8546   -5.0316   -1.7871 H   0  0  0  0  0  0
    1.8313    1.5757   -1.9846 N   0  0  0  0  0  0
    2.2087    0.7216   -0.9875 C   0  0  0  0  0  0
    1.3836    0.0099   -0.0944 C   0  0  0  0  0  0
    2.2385   -0.7276    0.7154 C   0  0  0  0  0  0
    3.5305   -0.5108    0.3762 O   0  0  0  0  0  0
    3.5088    0.3678   -0.6542 C   0  0  0  0  0  0
    0.8584    1.7739   -2.1692 H   0  0  0  0  0  0
    2.5096    2.0322   -2.5772 H   0  0  0  0  0  0
    2.0725   -1.4144    1.5321 H   0  0  0  0  0  0
    4.4730    0.6484   -1.0514 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 37 41  2  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 39 44  1  0  0  0
 40 41  1  0  0  0
 41 45  1  0  0  0
M  END
> <s_m_entry_id>
7202

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34128.3672865806

> <r_psp_Prime_Solv_GB>
-5188.33036008102

> <r_psp_Prime_Coulomb>
-26477.5172856401

> <r_psp_Prime_vdW>
-4063.11379188392

> <r_psp_Prime_Covalent>
4422.2042863239

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.24363620509

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.11396510679

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.433923482228

> <r_psp_Prime_Bond_SGB>
49998.5871973055

> <r_psp_Prime_Angle_Covalent>
2224.80805594865

> <r_psp_Prime_Angle_SGB>
-21662.5436036986

> <r_psp_Prime_Torsion_Covalent>
1729.96230689303

> <r_psp_Prime_NB14_LJ>
4236.65528459993

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25586.0046724239

> <r_psp_Prime_NB14_SGB>
-15636.2772602928

> <r_psp_Prime_NBShort_LJ>
-7884.81455118411

> <r_psp_Prime_NBShort_Lipo>
-2175.24363620509

> <r_psp_Prime_NBShort_Elec>
-53081.9750726185

> <r_psp_Prime_NBShort_SGB>
18035.0453659343

> <r_psp_Prime_NBLong_LJ>
-414.954525299747

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.45311455448

> <r_psp_Prime_NBLong_SGB>
-1164.02083868854

> <r_psp_Prime_Self_SGB>
-34759.1212206408

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
126

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKGMzW05IMl0pW2NIXW9bY0hdMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0026

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0026

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
36.029156

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,50090622-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1438

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.74907543916918

> <r_i_glide_ligand_efficiency>
-0.364544809965383

> <r_i_glide_ligand_efficiency_sa>
-1.0515291899468

> <r_i_glide_ligand_efficiency_ln>
-2.09405522150502

> <r_i_glide_gscore>
-8.74907543916918

> <r_i_glide_evdw>
-44.4702606201172

> <r_i_glide_ecoul>
-0.872448742389679

> <r_i_glide_energy>
-45.3427093625069

> <r_i_glide_einternal>
3.68713545799255

> <r_i_glide_emodel>
-67.4128718639627

> <i_i_glide_confnum>
47

> <i_i_glide_posenum>
244

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
50090622

> <s_rge_R1_s_m_title>
50090622

> <s_rge_R1_s_m_entry_id>
17170

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.612

> <s_rge_R1_s_m_smiles>
[*]c1c(N)coc1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
488

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
612

> <r_rge_R1_r_sd_MW>
83.0886

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
39.16

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.1774

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Nc1ccoc1

> <i_rge_R1_i_sd_canvasUID>
554

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Nc1ccoc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
20bd51a7c71592fb0c7ddd719acd855f54b9f83d00858a5cc1549a3f

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-45.3261518463332

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.19688385110203

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.65627285694245

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0163600236086268

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.1658617467465

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.0053008019549

> <r_psp_MMGBSA_dG_Bind_vdW>
-50.6086198836761

> <r_psp_Lig_Strain_Energy>
5.22049311858132

> <r_psp_Lig_Strain_Coulomb>
1.16507058919962

> <r_psp_Lig_Strain_Covalent>
4.65647372505495

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0556782066059984

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.626973663526428

> <r_psp_Lig_Strain_vdW>
-0.0297557387528293

> <r_psp_Ligand_Energy>
12.2099059995491

> <r_psp_Ligand_Coulomb>
-14.4045878459916

> <r_psp_Ligand_Covalent>
27.1414876455513

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.5531421208685

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.78388052038974

> <r_psp_Ligand_vdW>
10.8100288412476

> <r_psp_Complex_Energy>
-34128.3672865806

> <r_psp_Complex_Coulomb>
-26477.5172856401

> <r_psp_Complex_Covalent>
4422.2042863239

> <r_psp_Complex_Hbond>
-550.11396510679

> <r_psp_Complex_Lipo>
-2175.24363620509

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.33036008102

> <r_psp_Complex_vdW>
-4063.11379188392

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.5466449648593

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.36195444034092

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0163600236083994

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.2215399533475

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.6322744654826

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.578864144928

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.88858966026388

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.83288449039583

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.8486280184089

> <r_i_glide_lipo>
-4.81575595080735

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.29468922383076

> <r_i_glide_erotb>
0.715750077833241

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
629

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   323.394

> <r_qp_dipole>
     7.078

> <r_qp_SASA>
   594.682

> <r_qp_FOSA>
   237.619

> <r_qp_FISA>
    94.076

> <r_qp_PISA>
   262.987

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1039.694

> <r_qp_donorHB>
     3.500

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0481849

> <r_qp_ACxDN^.5/SA>
   0.0125837

> <r_qp_glob>
   0.8346100

> <r_qp_QPpolrz>
    36.040

> <r_qp_QPlogPC16>
    11.161

> <r_qp_QPlogPoct>
    19.599

> <r_qp_QPlogPw>
    11.984

> <r_qp_QPlogPo/w>
     2.768

> <r_qp_QPlogS>
    -3.536

> <r_qp_CIQPlogS>
    -3.694

> <r_qp_QPlogHERG>
    -6.189

> <r_qp_QPPCaco>
   316.720

> <r_qp_QPlogBB>
    -0.119

> <r_qp_QPPMDCK>
   157.950

> <r_qp_QPlogKp>
    -4.101

> <r_qp_IP(eV)>
     7.650

> <r_qp_EA(eV)>
     0.447

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.338

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    87.913

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    81.223

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00744493472654907

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,50158336
                    3D
 Structure written by MMmdl.
 52 54  0  0  1  0            999 V2000
    3.2134    3.7944   -3.1784 C   0  0  0  0  0  0
    2.8456    2.5205   -2.7311 C   0  0  0  0  0  0
    2.4133    2.2698   -1.3991 C   0  0  0  0  0  0
    2.3544    3.3514   -0.5026 C   0  0  0  0  0  0
    2.7188    4.6224   -0.9431 C   0  0  0  0  0  0
    3.1393    4.8353   -2.2528 C   0  0  0  0  0  0
    2.1180    0.8631   -1.2890 C   0  0  0  0  0  0
    2.3774    0.3001   -2.5464 C   0  0  0  0  0  0
    2.8062    1.3118   -3.3822 N   0  0  0  0  0  0
    2.2333   -1.0818   -2.9709 C   0  0  0  0  0  0
    2.5790   -1.3317   -4.2511 N   0  0  0  0  0  0
    1.8115   -1.9502   -2.2059 O   0  0  0  0  0  0
    2.5427   -2.6408   -4.9066 C   0  0  0  0  0  0
    2.4859   -2.5425   -6.4505 C   0  0  0  0  0  0
    2.4758   -3.9120   -7.1579 C   0  0  0  0  0  0
    3.6196   -4.8210   -6.6806 C   0  0  0  0  0  0
    3.5902   -4.9973   -5.1539 C   0  0  0  0  0  0
    3.6134   -3.6483   -4.4084 C   0  0  0  0  0  0
    3.5409    3.9733   -4.1920 H   0  0  0  0  0  0
    2.0288    3.2058    0.5169 H   0  0  0  0  0  0
    2.6744    5.4559   -0.2574 H   0  0  0  0  0  0
    3.4153    5.8336   -2.5596 H   0  0  0  0  0  0
    3.0487    1.1393   -4.3468 H   0  0  0  0  0  0
    2.9896   -0.5840   -4.7895 H   0  0  0  0  0  0
    1.5831   -3.0897   -4.6373 H   0  0  0  0  0  0
    1.6085   -1.9721   -6.7596 H   0  0  0  0  0  0
    3.3608   -1.9928   -6.8017 H   0  0  0  0  0  0
    1.5206   -4.4065   -6.9743 H   0  0  0  0  0  0
    2.5400   -3.7714   -8.2376 H   0  0  0  0  0  0
    3.5496   -5.7939   -7.1685 H   0  0  0  0  0  0
    4.5778   -4.3951   -6.9826 H   0  0  0  0  0  0
    2.6925   -5.5495   -4.8714 H   0  0  0  0  0  0
    4.4340   -5.6103   -4.8350 H   0  0  0  0  0  0
    4.6019   -3.2067   -4.5449 H   0  0  0  0  0  0
    3.4964   -3.8326   -3.3396 H   0  0  0  0  0  0
   -0.0814   -0.3797    2.4407 O   0  0  0  0  0  0
   -0.3349   -0.9595    1.1753 C   0  0  0  0  0  0
    0.0779   -0.0170    0.0157 C   0  0  2  0  0  0
    1.6171    0.1823   -0.0218 C   0  0  0  0  0  0
   -0.6944    1.3313    0.0132 C   0  0  0  0  0  0
   -2.2224    1.1986   -0.0891 C   0  0  0  0  0  0
   -0.1958   -0.5386   -0.9029 H   0  0  0  0  0  0
   -0.3243   -1.0126    3.1202 H   0  0  0  0  0  0
    0.2282   -1.8925    1.1314 H   0  0  0  0  0  0
   -1.3942   -1.2115    1.1279 H   0  0  0  0  0  0
    2.1098   -0.7831    0.0977 H   0  0  0  0  0  0
    1.9302    0.7471    0.8575 H   0  0  0  0  0  0
   -0.4428    1.9055    0.9058 H   0  0  0  0  0  0
   -0.3641    1.9388   -0.8295 H   0  0  0  0  0  0
   -2.6895    2.1803   -0.1720 H   0  0  0  0  0  0
   -2.6457    0.7131    0.7901 H   0  0  0  0  0  0
   -2.5123    0.6206   -0.9671 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 42  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
M  END
> <s_m_entry_id>
7662

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34108.783077481

> <r_psp_Prime_Solv_GB>
-5185.66687264672

> <r_psp_Prime_Coulomb>
-26460.8758298314

> <r_psp_Prime_vdW>
-4058.72256143723

> <r_psp_Prime_Covalent>
4420.62168676399

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.5519569505

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.335009391558

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.503374109783

> <r_psp_Prime_Bond_SGB>
49979.6744520971

> <r_psp_Prime_Angle_Covalent>
2226.47563588155

> <r_psp_Prime_Angle_SGB>
-21651.7089033316

> <r_psp_Prime_Torsion_Covalent>
1725.64267677265

> <r_psp_Prime_NB14_LJ>
4239.11349229779

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25580.5866181627

> <r_psp_Prime_NB14_SGB>
-15629.8218433404

> <r_psp_Prime_NBShort_LJ>
-7883.03217693575

> <r_psp_Prime_NBShort_Lipo>
-2177.5519569505

> <r_psp_Prime_NBShort_Elec>
-53058.9662894677

> <r_psp_Prime_NBShort_SGB>
18027.2537247995

> <r_psp_Prime_NBLong_LJ>
-414.803876799274

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.50384147361

> <r_psp_Prime_NBLong_SGB>
-1162.58169113127

> <r_psp_Prime_Self_SGB>
-34748.4826117401

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
586

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NAQEhdKFtDSDJdW09IXSlbQ0gyXVtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
32.069708

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,50158336-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2199

> <i_i_glide_rotatable_bonds>
8

> <r_i_docking_score>
-8.48560889999023

> <r_i_glide_ligand_efficiency>
-0.353567037499593

> <r_i_glide_ligand_efficiency_sa>
-1.01986381473691

> <r_i_glide_ligand_efficiency_ln>
-2.03099558898779

> <r_i_glide_gscore>
-8.48560889999023

> <r_i_glide_evdw>
-41.3441123962402

> <r_i_glide_ecoul>
-1.00131857395172

> <r_i_glide_energy>
-42.345430970192

> <r_i_glide_einternal>
10.7978591918945

> <r_i_glide_emodel>
-58.2743277684974

> <i_i_glide_confnum>
62

> <i_i_glide_posenum>
162

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
50158336

> <s_rge_R1_s_m_title>
50158336

> <s_rge_R1_s_m_entry_id>
17800

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.916

> <s_rge_R1_s_m_smiles>
[*]CC(CC)CO

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
755

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
916

> <r_rge_R1_r_sd_MW>
88.1482

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.29

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCC(C)CC

> <i_rge_R1_i_sd_canvasUID>
857

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCC(C)CC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
d89cb1c06ef6ab59db192f236ddc63fb8a14b1953ce6594856f0be3f

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-38.2218259339643

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.68642580102824

> <r_psp_MMGBSA_dG_Bind_Covalent>
8.02336656244006

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.237404308376767

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.1301919192852

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
29.5091129512884

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.7002834189148

> <r_psp_Lig_Strain_Energy>
10.4517004618194

> <r_psp_Lig_Strain_Coulomb>
1.82429447474613

> <r_psp_Lig_Strain_Covalent>
8.02356743055149

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.154277601765239

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-3.05387335370531

> <r_psp_Lig_Strain_vdW>
3.81198951199237

> <r_psp_Ligand_Energy>
24.6897891867721

> <r_psp_Ligand_Coulomb>
1.72640991261201

> <r_psp_Ligand_Covalent>
22.1917943801353

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.8971326937328

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-8.62420523541613

> <r_psp_Ligand_vdW>
11.2929228231737

> <r_psp_Complex_Energy>
-34108.783077481

> <r_psp_Complex_Coulomb>
-26460.8758298314

> <r_psp_Complex_Covalent>
4420.62168676399

> <r_psp_Complex_Hbond>
-550.335009391558

> <r_psp_Complex_Lipo>
-2177.5519569505

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5185.66687264672

> <r_psp_Complex_vdW>
-4058.72256143723

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.673526395738

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.5107202758154

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.23740430837654

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.9759143175147

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
32.5629863049953

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.5122729309114

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.59257608058184

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.38886412087277

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.14823683130507

> <r_i_glide_lipo>
-5.1665789432535

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.14622981482396

> <r_i_glide_erotb>
1.044603263992

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1099

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   328.453

> <r_qp_dipole>
     5.473

> <r_qp_SASA>
   653.716

> <r_qp_FOSA>
   401.356

> <r_qp_FISA>
    86.406

> <r_qp_PISA>
   165.954

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1149.478

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0260600

> <r_qp_ACxDN^.5/SA>
   0.0111281

> <r_qp_glob>
   0.8117890

> <r_qp_QPpolrz>
    36.938

> <r_qp_QPlogPC16>
    11.351

> <r_qp_QPlogPoct>
    18.606

> <r_qp_QPlogPw>
     9.996

> <r_qp_QPlogPo/w>
     3.939

> <r_qp_QPlogS>
    -5.174

> <r_qp_CIQPlogS>
    -4.536

> <r_qp_QPlogHERG>
    -5.369

> <r_qp_QPPCaco>
  1501.452

> <r_qp_QPlogBB>
    -0.733

> <r_qp_QPPMDCK>
   767.606

> <r_qp_QPlogKp>
    -1.855

> <r_qp_IP(eV)>
     8.344

> <r_qp_EA(eV)>
     0.387

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.462

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    69.195

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0307062544208147

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,50158336
                    3D
 Structure written by MMmdl.
 52 54  0  0  1  0            999 V2000
    3.9195   -4.2223   -1.3536 C   0  0  0  0  0  0
    3.1291   -3.3909   -0.5523 C   0  0  0  0  0  0
    2.7858   -2.0622   -0.9282 C   0  0  0  0  0  0
    3.2639   -1.5734   -2.1570 C   0  0  0  0  0  0
    4.0487   -2.3984   -2.9605 C   0  0  0  0  0  0
    4.3677   -3.6939   -2.5640 C   0  0  0  0  0  0
    1.9728   -1.5027    0.1233 C   0  0  0  0  0  0
    1.8295   -2.5046    1.0932 C   0  0  0  0  0  0
    2.5423   -3.6085    0.6703 N   0  0  0  0  0  0
    1.1135   -2.4525    2.3556 C   0  0  0  0  0  0
    1.0178   -3.6281    3.0108 N   0  0  0  0  0  0
    0.6372   -1.4006    2.7840 O   0  0  0  0  0  0
    0.3285   -3.8468    4.2840 C   0  0  0  0  0  0
   -1.2173   -3.7180    4.2207 C   0  0  0  0  0  0
   -1.9180   -4.0094    5.5624 C   0  0  0  0  0  0
   -1.4702   -5.3448    6.1774 C   0  0  0  0  0  0
    0.0576   -5.3995    6.3356 C   0  0  0  0  0  0
    0.7918   -5.1357    5.0061 C   0  0  0  0  0  0
    4.1750   -5.2292   -1.0579 H   0  0  0  0  0  0
    3.0278   -0.5709   -2.4818 H   0  0  0  0  0  0
    4.4159   -2.0269   -3.9061 H   0  0  0  0  0  0
    4.9789   -4.3056   -3.2115 H   0  0  0  0  0  0
    2.5951   -4.4522    1.2220 H   0  0  0  0  0  0
    1.3541   -4.4593    2.5479 H   0  0  0  0  0  0
    0.6543   -3.0414    4.9475 H   0  0  0  0  0  0
   -1.5048   -2.7223    3.8808 H   0  0  0  0  0  0
   -1.5987   -4.4246    3.4819 H   0  0  0  0  0  0
   -1.7051   -3.1999    6.2625 H   0  0  0  0  0  0
   -2.9995   -4.0101    5.4219 H   0  0  0  0  0  0
   -1.9496   -5.4873    7.1466 H   0  0  0  0  0  0
   -1.8039   -6.1704    5.5471 H   0  0  0  0  0  0
    0.3708   -4.6597    7.0741 H   0  0  0  0  0  0
    0.3542   -6.3698    6.7360 H   0  0  0  0  0  0
    0.6124   -5.9906    4.3519 H   0  0  0  0  0  0
    1.8666   -5.0989    5.1906 H   0  0  0  0  0  0
    0.2662    0.2078   -2.7216 O   0  0  0  0  0  0
   -0.3586   -0.5843   -1.7301 C   0  0  0  0  0  0
   -0.0985   -0.0321   -0.3026 C   0  0  1  0  0  0
    1.3959   -0.0927    0.1134 C   0  0  0  0  0  0
   -0.6655    1.3951   -0.0844 C   0  0  0  0  0  0
   -2.1854    1.5217   -0.2775 C   0  0  0  0  0  0
   -0.6411   -0.6854    0.3828 H   0  0  0  0  0  0
    0.0864   -0.1805   -3.5809 H   0  0  0  0  0  0
   -1.4245   -0.6158   -1.9549 H   0  0  0  0  0  0
    0.0270   -1.5985   -1.8361 H   0  0  0  0  0  0
    1.5175    0.3622    1.0968 H   0  0  0  0  0  0
    1.9810    0.5498   -0.5459 H   0  0  0  0  0  0
   -0.4306    1.7206    0.9302 H   0  0  0  0  0  0
   -0.1599    2.1022   -0.7438 H   0  0  0  0  0  0
   -2.5268    2.5222   -0.0103 H   0  0  0  0  0  0
   -2.7250    0.8107    0.3487 H   0  0  0  0  0  0
   -2.4763    1.3485   -1.3135 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 42  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
M  END
> <s_m_entry_id>
7683

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34116.8038801168

> <r_psp_Prime_Solv_GB>
-5195.0467470892

> <r_psp_Prime_Coulomb>
-26458.2522280443

> <r_psp_Prime_vdW>
-4061.77499734721

> <r_psp_Prime_Covalent>
4421.98412770083

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.36165278957

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.099848559786

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.00712483802

> <r_psp_Prime_Bond_SGB>
49973.090714819

> <r_psp_Prime_Angle_Covalent>
2227.26426965257

> <r_psp_Prime_Angle_SGB>
-21651.6563131319

> <r_psp_Prime_Torsion_Covalent>
1726.71273321024

> <r_psp_Prime_NB14_LJ>
4238.47320335324

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25582.1938311599

> <r_psp_Prime_NB14_SGB>
-15624.9981829483

> <r_psp_Prime_NBShort_LJ>
-7885.23490189867

> <r_psp_Prime_NBShort_Lipo>
-2177.36165278957

> <r_psp_Prime_NBShort_Elec>
-53060.9612126594

> <r_psp_Prime_NBShort_SGB>
18017.2338297146

> <r_psp_Prime_NBLong_LJ>
-415.01329880178

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1020.51515345518

> <r_psp_Prime_NBLong_SGB>
-1166.01729547967

> <r_psp_Prime_Self_SGB>
-34742.6995000629

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
607

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NASF0oW0NIMl1bT0hdKVtDSDJdW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
32.352661

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,50158336-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2198

> <i_i_glide_rotatable_bonds>
8

> <r_i_docking_score>
-6.52644712519352

> <r_i_glide_ligand_efficiency>
-0.271935296883063

> <r_i_glide_ligand_efficiency_sa>
-0.784397129331079

> <r_i_glide_ligand_efficiency_ln>
-1.56207827620306

> <r_i_glide_gscore>
-6.52644712519352

> <r_i_glide_evdw>
-39.918529510498

> <r_i_glide_ecoul>
-0.328458696603775

> <r_i_glide_energy>
-40.2469882071018

> <r_i_glide_einternal>
5.625892162323

> <r_i_glide_emodel>
-52.715661583748

> <i_i_glide_confnum>
111

> <i_i_glide_posenum>
153

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
50158336

> <s_rge_R1_s_m_title>
50158336

> <s_rge_R1_s_m_entry_id>
17800

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.916

> <s_rge_R1_s_m_smiles>
[*]CC(CC)CO

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
755

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
916

> <r_rge_R1_r_sd_MW>
88.1482

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.29

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCC(C)CC

> <i_rge_R1_i_sd_canvasUID>
857

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCC(C)CC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
cd50b9f28cc6db4b1f576cf017ed6f1dde1ca30203b8169c1b12c304

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-39.0869386540799

> <r_psp_MMGBSA_dG_Bind_Coulomb>
7.42120306430661

> <r_psp_MMGBSA_dG_Bind_Covalent>
8.37848453644347

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00224347660468993

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.6877678052615

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
20.6405207508669

> <r_psp_MMGBSA_dG_Bind_vdW>
-50.837135723737

> <r_psp_Lig_Strain_Energy>
10.366167809096

> <r_psp_Lig_Strain_Coulomb>
0.377340416766422

> <r_psp_Lig_Strain_Covalent>
8.37868540455677

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.00278062692015224

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
1.07094764472305

> <r_psp_Lig_Strain_vdW>
0.541974969969926

> <r_psp_Ligand_Energy>
17.534099271098

> <r_psp_Ligand_Coulomb>
-6.75761716558297

> <r_psp_Ligand_Covalent>
23.1991173429732

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.14925264683016

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.13548747747723

> <r_psp_Ligand_vdW>
12.3773392180151

> <r_psp_Complex_Energy>
-34116.8038801168

> <r_psp_Complex_Coulomb>
-26458.2522280443

> <r_psp_Complex_Covalent>
4421.98412770083

> <r_psp_Complex_Hbond>
-550.099848559786

> <r_psp_Complex_Lipo>
-2177.36165278957

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5195.0467470892

> <r_psp_Complex_vdW>
-4061.77499734721

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.4531064631228

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
7.04386264750065

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00224347660446256

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.6849871783361

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
19.569573106146

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-51.3791106937115

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.62862244391999

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.44293366587999

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.35529800266473

> <r_i_glide_lipo>
-4.36385108986593

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.16200401930412

> <r_i_glide_erotb>
1.044603263992

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2436

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   328.453

> <r_qp_dipole>
     7.098

> <r_qp_SASA>
   635.394

> <r_qp_FOSA>
   410.689

> <r_qp_FISA>
    69.143

> <r_qp_PISA>
   155.562

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1139.266

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0442253

> <r_qp_ACxDN^.5/SA>
   0.0114490

> <r_qp_glob>
   0.8302433

> <r_qp_QPpolrz>
    36.430

> <r_qp_QPlogPC16>
    11.061

> <r_qp_QPlogPoct>
    18.643

> <r_qp_QPlogPw>
     9.763

> <r_qp_QPlogPo/w>
     3.994

> <r_qp_QPlogS>
    -4.859

> <r_qp_CIQPlogS>
    -4.536

> <r_qp_QPlogHERG>
    -5.021

> <r_qp_QPPCaco>
  2188.847

> <r_qp_QPlogBB>
    -0.527

> <r_qp_QPPMDCK>
  1153.672

> <r_qp_QPlogKp>
    -1.574

> <r_qp_IP(eV)>
     8.349

> <r_qp_EA(eV)>
     0.388

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.447

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    68.000

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.121311128088718

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,50158336
                    3D
 Structure written by MMmdl.
 52 54  0  0  1  0            999 V2000
    6.8165    2.1916    0.4673 C   0  0  0  0  0  0
    5.7686    1.3694    0.8963 C   0  0  0  0  0  0
    4.4002    1.6982    0.6858 C   0  0  0  0  0  0
    4.0968    2.8982    0.0191 C   0  0  0  0  0  0
    5.1371    3.7215   -0.4084 C   0  0  0  0  0  0
    6.4665    3.3726   -0.1872 C   0  0  0  0  0  0
    3.6005    0.6395    1.2479 C   0  0  0  0  0  0
    4.4957   -0.2901    1.7920 C   0  0  0  0  0  0
    5.7774    0.1625    1.5525 N   0  0  0  0  0  0
    4.2114   -1.5667    2.4158 C   0  0  0  0  0  0
    5.2085   -2.0602    3.1783 N   0  0  0  0  0  0
    3.1278   -2.1321    2.2636 O   0  0  0  0  0  0
    5.1814   -3.3272    3.9122 C   0  0  0  0  0  0
    5.1989   -4.6010    3.0250 C   0  0  0  0  0  0
    5.2249   -5.9155    3.8299 C   0  0  0  0  0  0
    6.3380   -5.9290    4.8898 C   0  0  0  0  0  0
    6.2267   -4.7168    5.8282 C   0  0  0  0  0  0
    6.2202   -3.3815    5.0585 C   0  0  0  0  0  0
    7.8523    1.9319    0.6312 H   0  0  0  0  0  0
    3.0708    3.1836   -0.1619 H   0  0  0  0  0  0
    4.9087    4.6448   -0.9206 H   0  0  0  0  0  0
    7.2473    4.0342   -0.5331 H   0  0  0  0  0  0
    6.5906   -0.3633    1.8378 H   0  0  0  0  0  0
    6.0861   -1.5624    3.1955 H   0  0  0  0  0  0
    4.2177   -3.3569    4.4274 H   0  0  0  0  0  0
    4.3377   -4.6129    2.3557 H   0  0  0  0  0  0
    6.0883   -4.5771    2.3936 H   0  0  0  0  0  0
    4.2596   -6.0582    4.3183 H   0  0  0  0  0  0
    5.3478   -6.7615    3.1525 H   0  0  0  0  0  0
    6.2903   -6.8527    5.4676 H   0  0  0  0  0  0
    7.3124   -5.9250    4.3987 H   0  0  0  0  0  0
    5.3117   -4.7983    6.4170 H   0  0  0  0  0  0
    7.0488   -4.7265    6.5448 H   0  0  0  0  0  0
    7.2167   -3.2353    4.6381 H   0  0  0  0  0  0
    6.0493   -2.5634    5.7599 H   0  0  0  0  0  0
    0.0738   -2.0097   -1.6985 O   0  0  0  0  0  0
   -0.4677   -0.7155   -1.5222 C   0  0  0  0  0  0
   -0.0019   -0.0526   -0.2040 C   0  0  2  0  0  0
   -0.7271    1.2945   -0.0040 C   0  0  0  0  0  0
    1.5412    0.0935   -0.1301 C   0  0  0  0  0  0
    2.0809    0.6057    1.2209 C   0  0  0  0  0  0
   -0.3161   -0.7048    0.6131 H   0  0  0  0  0  0
   -0.2260   -2.3541   -2.5429 H   0  0  0  0  0  0
   -0.1550   -0.1072   -2.3720 H   0  0  0  0  0  0
   -1.5562   -0.7580   -1.5796 H   0  0  0  0  0  0
   -0.4209    2.0271   -0.7518 H   0  0  0  0  0  0
   -0.5299    1.7198    0.9797 H   0  0  0  0  0  0
   -1.8085    1.1764   -0.0812 H   0  0  0  0  0  0
    2.0014   -0.8756   -0.3288 H   0  0  0  0  0  0
    1.8804    0.7527   -0.9309 H   0  0  0  0  0  0
    1.6857   -0.0157    2.0244 H   0  0  0  0  0  0
    1.6958    1.6046    1.4246 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 42  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
M  END
> <s_m_entry_id>
7671

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34116.1824203916

> <r_psp_Prime_Solv_GB>
-5187.58273896721

> <r_psp_Prime_Coulomb>
-26469.053433645

> <r_psp_Prime_vdW>
-4052.35155896461

> <r_psp_Prime_Covalent>
4416.11244847196

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.39040026365

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.664203035611

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.88745323554

> <r_psp_Prime_Bond_SGB>
49976.5608691868

> <r_psp_Prime_Angle_Covalent>
2223.13412171156

> <r_psp_Prime_Angle_SGB>
-21650.0751326696

> <r_psp_Prime_Torsion_Covalent>
1726.09087352485

> <r_psp_Prime_NB14_LJ>
4240.41023977621

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25589.0161217571

> <r_psp_Prime_NB14_SGB>
-15630.0975746285

> <r_psp_Prime_NBShort_LJ>
-7877.91449196035

> <r_psp_Prime_NBShort_Lipo>
-2176.39040026365

> <r_psp_Prime_NBShort_Elec>
-53078.0607566275

> <r_psp_Prime_NBShort_SGB>
18023.7976809254

> <r_psp_Prime_NBLong_LJ>
-414.847306780473

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.99120122552

> <r_psp_Prime_NBLong_SGB>
-1161.35704711566

> <r_psp_Prime_Self_SGB>
-34746.4115346656

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
595

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NIMl1bQ0BASF0oW0NIM10pW0NIMl1bT0hdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
33.352825

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,50158336-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2200

> <i_i_glide_rotatable_bonds>
8

> <r_i_docking_score>
-7.27405837532451

> <r_i_glide_ligand_efficiency>
-0.303085765638521

> <r_i_glide_ligand_efficiency_sa>
-0.874250629590759

> <r_i_glide_ligand_efficiency_ln>
-1.74101595400429

> <r_i_glide_gscore>
-7.27405837532451

> <r_i_glide_evdw>
-35.4464492797852

> <r_i_glide_ecoul>
-2.08315062522888

> <r_i_glide_energy>
-37.529599905014

> <r_i_glide_einternal>
3.49094939231873

> <r_i_glide_emodel>
-49.5135172715668

> <i_i_glide_confnum>
34

> <i_i_glide_posenum>
171

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
50158336

> <s_rge_R1_s_m_title>
50158336

> <s_rge_R1_s_m_entry_id>
17801

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.916

> <s_rge_R1_s_m_smiles>
[*]CCC(C)CO

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
755

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
916

> <r_rge_R1_r_sd_MW>
88.1482

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.29

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCC(C)CC

> <i_rge_R1_i_sd_canvasUID>
857

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCC(C)CC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
d91f9471bed56914678414bb8d976ced506f4a825f87ac42c2822122

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-40.873104288512

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-7.67438302618393

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.12588441910157

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.566597952429788

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.9607532385835

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.5720752502111

> <r_psp_MMGBSA_dG_Bind_vdW>
-41.3693297405498

> <r_psp_Lig_Strain_Energy>
6.96204312068718

> <r_psp_Lig_Strain_Coulomb>
-0.0239333323792721

> <r_psp_Lig_Strain_Covalent>
4.12608528721436

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0463875329646197

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.212178670619778

> <r_psp_Lig_Strain_vdW>
2.69410002819696

> <r_psp_Ligand_Energy>
19.9417246306791

> <r_psp_Ligand_Coulomb>
-2.46323667577771

> <r_psp_Ligand_Covalent>
21.5800382314448

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.90501468758572

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.60303385482999

> <r_psp_Ligand_vdW>
12.3329716174277

> <r_psp_Complex_Energy>
-34116.1824203916

> <r_psp_Complex_Coulomb>
-26469.053433645

> <r_psp_Complex_Covalent>
4416.11244847196

> <r_psp_Complex_Hbond>
-550.664203035611

> <r_psp_Complex_Lipo>
-2176.39040026365

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.58273896721

> <r_psp_Complex_vdW>
-4052.35155896461

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-47.8351474091542

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-7.65044969384326

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.566597952429561

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.9143657056138

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.3598965795936

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-44.0634297687516

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.70304601202133

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.554569018032

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.7828094007846

> <r_i_glide_lipo>
-4.43018880971737

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.97777831582421

> <r_i_glide_erotb>
1.21870380799066

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2347

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   328.453

> <r_qp_dipole>
     4.540

> <r_qp_SASA>
   662.057

> <r_qp_FOSA>
   399.439

> <r_qp_FISA>
    95.023

> <r_qp_PISA>
   167.595

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1162.458

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0177337

> <r_qp_ACxDN^.5/SA>
   0.0109879

> <r_qp_glob>
   0.8075837

> <r_qp_QPpolrz>
    37.473

> <r_qp_QPlogPC16>
    11.551

> <r_qp_QPlogPoct>
    18.711

> <r_qp_QPlogPw>
    10.086

> <r_qp_QPlogPo/w>
     3.960

> <r_qp_QPlogS>
    -5.318

> <r_qp_CIQPlogS>
    -4.536

> <r_qp_QPlogHERG>
    -5.445

> <r_qp_QPPCaco>
  1243.937

> <r_qp_QPlogBB>
    -0.830

> <r_qp_QPPMDCK>
   626.348

> <r_qp_QPlogKp>
    -2.008

> <r_qp_IP(eV)>
     8.327

> <r_qp_EA(eV)>
     0.340

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.494

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    70.821

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0154932465008514

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,50158336
                    3D
 Structure written by MMmdl.
 52 54  0  0  1  0            999 V2000
   -1.6268    4.5449    1.3223 C   0  0  0  0  0  0
   -1.3052    3.4198    0.5551 C   0  0  0  0  0  0
   -0.8652    2.1970    1.1396 C   0  0  0  0  0  0
   -0.7586    2.1212    2.5391 C   0  0  0  0  0  0
   -1.0766    3.2416    3.3048 C   0  0  0  0  0  0
   -1.5002    4.4251    2.7063 C   0  0  0  0  0  0
   -0.6356    1.2764    0.0559 C   0  0  0  0  0  0
   -0.9106    1.9471   -1.1371 C   0  0  0  0  0  0
   -1.3330    3.2162   -0.8074 N   0  0  0  0  0  0
   -0.8741    1.4811   -2.5046 C   0  0  0  0  0  0
   -0.2328    0.3103   -2.6811 N   0  0  0  0  0  0
   -1.3699    2.1382   -3.4225 O   0  0  0  0  0  0
   -0.0429   -0.3851   -3.9547 C   0  0  0  0  0  0
    1.1126   -1.4143   -3.9125 C   0  0  0  0  0  0
    1.3165   -2.1710   -5.2395 C   0  0  0  0  0  0
    0.0107   -2.7941   -5.7591 C   0  0  0  0  0  0
   -1.0958   -1.7360   -5.8961 C   0  0  0  0  0  0
   -1.3375   -0.9670   -4.5823 C   0  0  0  0  0  0
   -1.9608    5.4684    0.8724 H   0  0  0  0  0  0
   -0.4368    1.2102    3.0214 H   0  0  0  0  0  0
   -0.9955    3.1912    4.3809 H   0  0  0  0  0  0
   -1.7402    5.2727    3.3316 H   0  0  0  0  0  0
   -1.6103    3.8823   -1.5143 H   0  0  0  0  0  0
    0.0545   -0.1952   -1.8551 H   0  0  0  0  0  0
    0.3032    0.3730   -4.6621 H   0  0  0  0  0  0
    2.0453   -0.9246   -3.6283 H   0  0  0  0  0  0
    0.8969   -2.1538   -3.1402 H   0  0  0  0  0  0
    1.7129   -1.4844   -5.9893 H   0  0  0  0  0  0
    2.0719   -2.9471   -5.1103 H   0  0  0  0  0  0
    0.1856   -3.2756   -6.7220 H   0  0  0  0  0  0
   -0.3164   -3.5817   -5.0783 H   0  0  0  0  0  0
   -0.8236   -1.0292   -6.6815 H   0  0  0  0  0  0
   -2.0225   -2.2087   -6.2234 H   0  0  0  0  0  0
   -1.7949   -1.6548   -3.8692 H   0  0  0  0  0  0
   -2.0636   -0.1738   -4.7650 H   0  0  0  0  0  0
   -0.2261   -0.0279    0.1626 O   0  0  0  0  0  0
    0.9970   -0.2246    0.8714 C   0  0  0  0  0  0
    1.9065   -1.1819    0.0697 C   0  0  2  0  0  0
    1.2168   -2.5380   -0.1926 C   0  0  0  0  0  0
    3.2823   -1.3437    0.7602 C   0  0  0  0  0  0
    4.3350   -2.0917   -0.0740 C   0  0  0  0  0  0
    2.0831   -0.7118   -0.8993 H   0  0  0  0  0  0
    1.5322    0.7121    1.0513 H   0  0  0  0  0  0
    0.7680   -0.6481    1.8505 H   0  0  0  0  0  0
    1.0411   -3.0808    0.7367 H   0  0  0  0  0  0
    1.8149   -3.1757   -0.8431 H   0  0  0  0  0  0
    0.2525   -2.4083   -0.6849 H   0  0  0  0  0  0
    3.6836   -0.3570    0.9972 H   0  0  0  0  0  0
    3.1572   -1.8498    1.7185 H   0  0  0  0  0  0
    5.2979   -2.0990    0.4374 H   0  0  0  0  0  0
    4.4811   -1.6166   -1.0445 H   0  0  0  0  0  0
    4.0536   -3.1303   -0.2462 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 43  1  0  0  0
 37 44  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 42  1  0  0  0
 39 45  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
M  END
> <s_m_entry_id>
7901

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34111.7336865382

> <r_psp_Prime_Solv_GB>
-5189.42262249225

> <r_psp_Prime_Coulomb>
-26460.2796194977

> <r_psp_Prime_vdW>
-4056.69994014986

> <r_psp_Prime_Covalent>
4419.08342306708

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.99143628343

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.17095719449

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.530669415252

> <r_psp_Prime_Bond_SGB>
49970.9811786952

> <r_psp_Prime_Angle_Covalent>
2226.57700136443

> <r_psp_Prime_Angle_SGB>
-21650.5061770631

> <r_psp_Prime_Torsion_Covalent>
1724.9757522874

> <r_psp_Prime_NB14_LJ>
4238.94732972646

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25566.0202328095

> <r_psp_Prime_NB14_SGB>
-15626.6072243906

> <r_psp_Prime_NBShort_LJ>
-7881.01652544972

> <r_psp_Prime_NBShort_Lipo>
-2177.99143628343

> <r_psp_Prime_NBShort_Elec>
-53043.311744004

> <r_psp_Prime_NBShort_SGB>
18023.144545608

> <r_psp_Prime_NBLong_LJ>
-414.630744426601

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.01189169675

> <r_psp_Prime_NBLong_SGB>
-1164.91861272087

> <r_psp_Prime_Self_SGB>
-34741.516332621

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
825

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE9bQ0gyXVtDQEhdKFtDSDNdKVtDSDJdW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
32.067693

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,50158336-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2196

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-8.01799571365801

> <r_i_glide_ligand_efficiency>
-0.334083154735751

> <r_i_glide_ligand_efficiency_sa>
-0.963662571708302

> <r_i_glide_ligand_efficiency_ln>
-1.91907429612755

> <r_i_glide_gscore>
-8.01799571365801

> <r_i_glide_evdw>
-39.971061706543

> <r_i_glide_ecoul>
-1.24821698665619

> <r_i_glide_energy>
-41.2192786931992

> <r_i_glide_einternal>
4.54923915863037

> <r_i_glide_emodel>
-56.4879448980095

> <i_i_glide_confnum>
152

> <i_i_glide_posenum>
316

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
50158336

> <s_rge_R1_s_m_title>
50158336

> <s_rge_R1_s_m_entry_id>
17799

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.916

> <s_rge_R1_s_m_smiles>
[*]OCC(C)CC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
755

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
916

> <r_rge_R1_r_sd_MW>
88.1482

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.29

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCC(C)CC

> <i_rge_R1_i_sd_canvasUID>
857

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCC(C)CC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
f95919c33da6e3e640029e861c7c1e6cddb62ac0ddcac9b0f59fc66b

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-44.299306364861

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.44322141983139

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.4321462885473

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.07335211130885

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.7464937555292

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
27.2375567428589

> <r_psp_MMGBSA_dG_Bind_vdW>
-44.7059421095132

> <r_psp_Lig_Strain_Energy>
6.79972964474756

> <r_psp_Lig_Strain_Coulomb>
2.4440535495702

> <r_psp_Lig_Strain_Covalent>
2.43234715665961

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.439219593369795

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.941816637060029

> <r_psp_Lig_Strain_vdW>
3.30436516894763

> <r_psp_Ligand_Energy>
27.816660560417

> <r_psp_Ligand_Coulomb>
2.0794158650925

> <r_psp_Ligand_Covalent>
26.2447509571234

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.72031019042462

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.1083988725225

> <r_psp_Ligand_vdW>
11.3212028011483

> <r_psp_Complex_Energy>
-34111.7336865382

> <r_psp_Complex_Coulomb>
-26460.2796194977

> <r_psp_Complex_Covalent>
4419.08342306708

> <r_psp_Complex_Hbond>
-550.17095719449

> <r_psp_Complex_Lipo>
-2177.99143628343

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.42262249225

> <r_psp_Complex_vdW>
-4056.69994014986

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-51.0990360095529

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.88727496944193

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0733521113086226

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.3072741621545

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.1793733799213

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.0103072784655

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.84580443186921

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.76870664780381

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.6028567758237

> <r_i_glide_lipo>
-4.83322871176045

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.04358463256398

> <r_i_glide_erotb>
1.044603263992

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1826

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   328.453

> <r_qp_dipole>
     4.186

> <r_qp_SASA>
   623.285

> <r_qp_FOSA>
   385.619

> <r_qp_FISA>
    63.258

> <r_qp_PISA>
   174.407

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1129.713

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0155095

> <r_qp_ACxDN^.5/SA>
   0.0073741

> <r_qp_glob>
   0.8416347

> <r_qp_QPpolrz>
    36.870

> <r_qp_QPlogPC16>
    10.846

> <r_qp_QPlogPoct>
    16.511

> <r_qp_QPlogPw>
     7.643

> <r_qp_QPlogPo/w>
     4.576

> <r_qp_QPlogS>
    -5.284

> <r_qp_CIQPlogS>
    -4.982

> <r_qp_QPlogHERG>
    -4.926

> <r_qp_QPPCaco>
  2488.981

> <r_qp_QPlogBB>
    -0.393

> <r_qp_QPPMDCK>
  1325.570

> <r_qp_QPlogKp>
    -1.495

> <r_qp_IP(eV)>
     8.358

> <r_qp_EA(eV)>
     0.501

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.724

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    55.998

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0546635472029408

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,50414663
                    3D
 Structure written by MMmdl.
 55 57  0  0  1  0            999 V2000
    3.1788   -4.6891   -1.6926 C   0  0  0  0  0  0
    2.8156   -3.6695   -0.8056 C   0  0  0  0  0  0
    2.4041   -2.3806   -1.2460 C   0  0  0  0  0  0
    2.3619   -2.1295   -2.6288 C   0  0  0  0  0  0
    2.7209   -3.1424   -3.5161 C   0  0  0  0  0  0
    3.1206   -4.3932   -3.0544 C   0  0  0  0  0  0
    2.1067   -1.5905   -0.0781 C   0  0  0  0  0  0
    2.3446   -2.4117    1.0324 C   0  0  0  0  0  0
    2.7604   -3.6431    0.5670 N   0  0  0  0  0  0
    2.1625   -2.1069    2.4407 C   0  0  0  0  0  0
    2.5866   -3.0589    3.2977 N   0  0  0  0  0  0
    1.6395   -1.0535    2.8083 O   0  0  0  0  0  0
    2.5181   -2.9842    4.7591 C   0  0  0  0  0  0
    2.5791   -4.3731    5.4399 C   0  0  0  0  0  0
    2.5295   -4.3098    6.9794 C   0  0  0  0  0  0
    3.5748   -3.3414    7.5560 C   0  0  0  0  0  0
    3.4312   -1.9379    6.9456 C   0  0  0  0  0  0
    3.4876   -1.9586    5.4053 C   0  0  0  0  0  0
    3.4902   -5.6646   -1.3489 H   0  0  0  0  0  0
    2.0546   -1.1655   -3.0066 H   0  0  0  0  0  0
    2.6891   -2.9548   -4.5795 H   0  0  0  0  0  0
    3.3919   -5.1547   -3.7710 H   0  0  0  0  0  0
    2.9815   -4.4031    1.1937 H   0  0  0  0  0  0
    3.0926   -3.8478    2.9239 H   0  0  0  0  0  0
    1.5155   -2.6195    4.9980 H   0  0  0  0  0  0
    1.7653   -5.0049    5.0805 H   0  0  0  0  0  0
    3.5106   -4.8656    5.1559 H   0  0  0  0  0  0
    1.5334   -3.9958    7.2958 H   0  0  0  0  0  0
    2.6778   -5.3069    7.3962 H   0  0  0  0  0  0
    3.4720   -3.2868    8.6406 H   0  0  0  0  0  0
    4.5776   -3.7256    7.3630 H   0  0  0  0  0  0
    2.4834   -1.5017    7.2646 H   0  0  0  0  0  0
    4.2114   -1.2826    7.3352 H   0  0  0  0  0  0
    4.5086   -2.2054    5.1094 H   0  0  0  0  0  0
    3.2856   -0.9543    5.0308 H   0  0  0  0  0  0
   -2.0842   -0.5254   -1.0547 O   0  0  0  0  0  0
   -0.6807   -0.5909   -1.2239 C   0  0  0  0  0  0
    0.0794   -0.0315    0.0061 C   0  0  1  0  0  0
    1.6233   -0.1486   -0.1083 C   0  0  0  0  0  0
   -0.3628    1.4325    0.2944 N   0  3  0  0  0  0
    0.1328    2.4831   -0.7219 C   0  0  0  0  0  0
   -0.0712    1.8817    1.7416 C   0  0  0  0  0  0
   -0.2654   -0.5787    0.8859 H   0  0  0  0  0  0
   -2.5054   -0.9304   -1.8170 H   0  0  0  0  0  0
   -0.4257   -1.6402   -1.3739 H   0  0  0  0  0  0
   -0.3983   -0.0771   -2.1429 H   0  0  0  0  0  0
    2.1053    0.4003    0.6995 H   0  0  0  0  0  0
    1.9706    0.3525   -1.0125 H   0  0  0  0  0  0
    1.2142    2.5763   -0.6156 H   0  0  0  0  0  0
   -0.3698    3.4199   -0.4788 H   0  0  0  0  0  0
   -0.1491    2.1466   -1.7189 H   0  0  0  0  0  0
    1.0080    1.9708    1.8670 H   0  0  0  0  0  0
   -0.4934    1.1310    2.4109 H   0  0  0  0  0  0
   -0.5663    2.8431    1.8827 H   0  0  0  0  0  0
   -1.3706    1.4180    0.2155 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 45  1  0  0  0
 37 46  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 43  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 55  1  0  0  0
 41 49  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
 42 54  1  0  0  0
M  CHG  1  40   1
M  END
> <s_m_entry_id>
7228

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34087.5773257003

> <r_psp_Prime_Solv_GB>
-5277.92307064992

> <r_psp_Prime_Coulomb>
-26372.5490101272

> <r_psp_Prime_vdW>
-4038.72522767984

> <r_psp_Prime_Covalent>
4426.29496503263

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.04641496124

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.376033327154

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.499367292273

> <r_psp_Prime_Bond_SGB>
49969.5805036913

> <r_psp_Prime_Angle_Covalent>
2228.78147191421

> <r_psp_Prime_Angle_SGB>
-21646.083865931

> <r_psp_Prime_Torsion_Covalent>
1729.01412582614

> <r_psp_Prime_NB14_LJ>
4240.90436893578

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25604.7641064607

> <r_psp_Prime_NB14_SGB>
-15628.9570282531

> <r_psp_Prime_NBShort_LJ>
-7864.59824000963

> <r_psp_Prime_NBShort_Lipo>
-2178.04641496124

> <r_psp_Prime_NBShort_Elec>
-53043.5225226833

> <r_psp_Prime_NBShort_SGB>
17991.1058533262

> <r_psp_Prime_NBLong_LJ>
-415.031356605985

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1066.20940609533

> <r_psp_Prime_NBLong_SGB>
-1222.67388799487

> <r_psp_Prime_Self_SGB>
-34740.8946454885

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
152

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NASF0oW0NIMl1bT0hdKU4oW0NIM10pW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_epik_Ionization_Penalty>
  0.1416

> <r_epik_Ionization_Penalty_Charging>
  0.1416

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.1309

> <r_epik_Charging_Adjusted_Penalty>
0.272544684994372

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
43.214868

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,50414663-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1870

> <i_i_glide_rotatable_bonds>
8

> <r_i_docking_score>
-6.53837190125178

> <r_i_glide_ligand_efficiency>
-0.261534876050071

> <r_i_glide_ligand_efficiency_sa>
-0.764732615911184

> <r_i_glide_ligand_efficiency_ln>
-1.54979007979123

> <r_i_glide_gscore>
-6.66927190125178

> <r_i_glide_evdw>
-25.5403270721436

> <r_i_glide_ecoul>
-0.633788168430328

> <r_i_glide_energy>
-26.1741152405739

> <r_i_glide_einternal>
3.60082864761353

> <r_i_glide_emodel>
-33.8887905942468

> <i_i_glide_confnum>
154

> <i_i_glide_posenum>
265

> <r_i_glide_eff_state_penalty>
0.1309

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
50414663

> <s_rge_R1_s_m_title>
50414663

> <s_rge_R1_s_m_entry_id>
17550

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.814

> <s_rge_R1_s_m_smiles>
[*]CC(CO)N(C)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
669

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
814

> <r_rge_R1_r_sd_MW>
103.1628

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
23.47

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.1582

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCC(C)N(C)C

> <i_rge_R1_i_sd_canvasUID>
755

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCC(C)N(C)C

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
f532198d805d6af48c68d6afc169224eadca611e81edebdd433d5f7e

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-31.3650923523601

> <r_psp_MMGBSA_dG_Bind_Coulomb>
68.770025653881

> <r_psp_MMGBSA_dG_Bind_Covalent>
7.31774690747443

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.278428243973508

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.9902134083068

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-52.8609336330237

> <r_psp_MMGBSA_dG_Bind_vdW>
-28.3232896283143

> <r_psp_Lig_Strain_Energy>
20.1471390232825

> <r_psp_Lig_Strain_Coulomb>
4.67664899869778

> <r_psp_Lig_Strain_Covalent>
7.31794777558742

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.063079205735991

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.57222298835714

> <r_psp_Lig_Strain_vdW>
8.78784444309041

> <r_psp_Ligand_Energy>
39.0388073858472

> <r_psp_Ligand_Coulomb>
17.5967781618922

> <r_psp_Ligand_Covalent>
28.5706923037457

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.53156921545295

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-18.510356654305

> <r_psp_Ligand_vdW>
12.9132627899673

> <r_psp_Complex_Energy>
-34087.5773257003

> <r_psp_Complex_Coulomb>
-26372.5490101272

> <r_psp_Complex_Covalent>
4426.29496503263

> <r_psp_Complex_Hbond>
-550.376033327154

> <r_psp_Complex_Lipo>
-2178.04641496124

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5277.92307064992

> <r_psp_Complex_vdW>
-4038.72522767984

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-51.5122313755928

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
64.0933766551425

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.278428243973281

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.9271342025659

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-52.2887106446642

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-37.1111340714097

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.2546036940944

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.88190554114161

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-7.43446682347896

> <r_i_glide_lipo>
-4.45352856191448

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.80376880876392

> <r_i_glide_erotb>
0.960110048298352

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2434

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   343.468

> <r_qp_dipole>
     7.745

> <r_qp_SASA>
   665.946

> <r_qp_FOSA>
   411.451

> <r_qp_FISA>
    88.635

> <r_qp_PISA>
   165.861

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1182.037

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     6.200

> <r_qp_dip^2/V>
   0.0507473

> <r_qp_ACxDN^.5/SA>
   0.0161255

> <r_qp_glob>
   0.8118575

> <r_qp_QPpolrz>
    38.240

> <r_qp_QPlogPC16>
    11.678

> <r_qp_QPlogPoct>
    20.500

> <r_qp_QPlogPw>
    12.010

> <r_qp_QPlogPo/w>
     2.857

> <r_qp_QPlogS>
    -3.639

> <r_qp_CIQPlogS>
    -3.103

> <r_qp_QPlogHERG>
    -6.093

> <r_qp_QPPCaco>
   356.676

> <r_qp_QPlogBB>
    -0.356

> <r_qp_QPPMDCK>
   179.594

> <r_qp_QPlogKp>
    -3.959

> <r_qp_IP(eV)>
     8.390

> <r_qp_EA(eV)>
     0.531

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.239

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    89.353

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    75.269

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00867009255806145

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,50414663
                    3D
 Structure written by MMmdl.
 55 57  0  0  1  0            999 V2000
    6.6912   -0.2414    1.5383 C   0  0  0  0  0  0
    5.6444    0.5421    1.0400 C   0  0  0  0  0  0
    4.2764    0.2406    1.2873 C   0  0  0  0  0  0
    3.9715   -0.8912    2.0637 C   0  0  0  0  0  0
    5.0106   -1.6743    2.5632 C   0  0  0  0  0  0
    6.3400   -1.3531    2.3043 C   0  0  0  0  0  0
    3.4767    1.2412    0.6271 C   0  0  0  0  0  0
    4.3737    2.1326    0.0204 C   0  0  0  0  0  0
    5.6535    1.6775    0.2667 N   0  0  0  0  0  0
    4.0910    3.2961   -0.7998 C   0  0  0  0  0  0
    5.1401    4.1177   -1.0098 N   0  0  0  0  0  0
    2.9645    3.5089   -1.2496 O   0  0  0  0  0  0
    5.1222    5.3493   -1.8025 C   0  0  0  0  0  0
    6.3115    6.2876   -1.4831 C   0  0  0  0  0  0
    6.3242    7.5809   -2.3218 C   0  0  0  0  0  0
    6.1993    7.3001   -3.8279 C   0  0  0  0  0  0
    4.9491    6.4610   -4.1359 C   0  0  0  0  0  0
    4.9092    5.1488   -3.3275 C   0  0  0  0  0  0
    7.7273   -0.0043    1.3455 H   0  0  0  0  0  0
    2.9460   -1.1564    2.2747 H   0  0  0  0  0  0
    4.7816   -2.5447    3.1610 H   0  0  0  0  0  0
    7.1201   -1.9821    2.7082 H   0  0  0  0  0  0
    6.4672    2.1540   -0.0942 H   0  0  0  0  0  0
    6.0454    3.8355   -0.6647 H   0  0  0  0  0  0
    4.2453    5.9094   -1.4669 H   0  0  0  0  0  0
    6.3136    6.5472   -0.4232 H   0  0  0  0  0  0
    7.2432    5.7544   -1.6796 H   0  0  0  0  0  0
    5.5018    8.2241   -2.0048 H   0  0  0  0  0  0
    7.2388    8.1415   -2.1244 H   0  0  0  0  0  0
    6.1604    8.2409   -4.3786 H   0  0  0  0  0  0
    7.0894    6.7763   -4.1798 H   0  0  0  0  0  0
    4.0570    7.0487   -3.9131 H   0  0  0  0  0  0
    4.9051    6.2397   -5.2031 H   0  0  0  0  0  0
    5.6956    4.4956   -3.7087 H   0  0  0  0  0  0
    3.9609    4.6452   -3.5193 H   0  0  0  0  0  0
   -2.1591   -1.2296   -0.7824 O   0  0  0  0  0  0
   -0.8085   -0.9475   -1.0908 C   0  0  0  0  0  0
   -0.1048   -0.1897    0.0694 C   0  0  1  0  0  0
   -0.1540   -0.9955    1.3918 C   0  0  0  0  0  0
    1.3854    0.1443   -0.2599 N   0  3  2  0  0  0
    1.9542    1.2650    0.6525 C   0  0  0  0  0  0
    1.6784    0.4571   -1.7484 C   0  0  0  0  0  0
   -0.5762    0.7877    0.1921 H   0  0  0  0  0  0
   -2.5600   -1.6754   -1.5329 H   0  0  0  0  0  0
   -0.2998   -1.8865   -1.3139 H   0  0  0  0  0  0
   -0.8253   -0.3540   -2.0050 H   0  0  0  0  0  0
   -1.1796   -1.2492    1.6612 H   0  0  0  0  0  0
    0.2498   -0.4530    2.2448 H   0  0  0  0  0  0
    0.3985   -1.9322    1.3064 H   0  0  0  0  0  0
    1.5864    1.0907    1.6608 H   0  0  0  0  0  0
    1.4931    2.1870    0.2984 H   0  0  0  0  0  0
    1.0636    1.3121   -2.0343 H   0  0  0  0  0  0
    1.4433   -0.4314   -2.3335 H   0  0  0  0  0  0
    2.7396    0.6791   -1.8525 H   0  0  0  0  0  0
    1.9046   -0.6938   -0.0390 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 45  1  0  0  0
 37 46  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 43  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 39 49  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 55  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
 42 54  1  0  0  0
M  CHG  1  40   1
M  END
> <s_m_entry_id>
7225

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34102.9276006748

> <r_psp_Prime_Solv_GB>
-5275.96933592787

> <r_psp_Prime_Coulomb>
-26380.7600866917

> <r_psp_Prime_vdW>
-4044.16670656838

> <r_psp_Prime_Covalent>
4424.88230297625

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2180.54321514005

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.11802525575

> <r_psp_Prime_Packing>
-55.8446425068889

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.077324994972

> <r_psp_Prime_Bond_SGB>
49972.7034502772

> <r_psp_Prime_Angle_Covalent>
2231.24073792666

> <r_psp_Prime_Angle_SGB>
-21651.9123137273

> <r_psp_Prime_Torsion_Covalent>
1725.56424005462

> <r_psp_Prime_NB14_LJ>
4241.59264382556

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25604.6002112044

> <r_psp_Prime_NB14_SGB>
-15626.4743560308

> <r_psp_Prime_NBShort_LJ>
-7870.79093172966

> <r_psp_Prime_NBShort_Lipo>
-2180.54321514005

> <r_psp_Prime_NBShort_Elec>
-53073.4173235133

> <r_psp_Prime_NBShort_SGB>
18013.473955945

> <r_psp_Prime_NBLong_LJ>
-414.968418664266

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1088.05702561719

> <r_psp_Prime_NBLong_SGB>
-1241.53666586758

> <r_psp_Prime_Self_SGB>
-34742.2234065243

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
149

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdTihbQ0gzXSlbQ0BIXShbQ0gzXSlbQ0gyXVtPSF0pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_epik_Ionization_Penalty>
  0.4063

> <r_epik_Ionization_Penalty_Charging>
  0.4063

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.4060

> <r_epik_Charging_Adjusted_Penalty>
0.812316865479357

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
42.739767

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,50414663-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1872

> <i_i_glide_rotatable_bonds>
8

> <r_i_docking_score>
-8.23505153367333

> <r_i_glide_ligand_efficiency>
-0.329402061346933

> <r_i_glide_ligand_efficiency_sa>
-0.963177469348866

> <r_i_glide_ligand_efficiency_ln>
-1.95195399806075

> <r_i_glide_gscore>
-8.64105153367333

> <r_i_glide_evdw>
-39.7852630615234

> <r_i_glide_ecoul>
-1.34299874305725

> <r_i_glide_energy>
-41.1282618045807

> <r_i_glide_einternal>
2.98520302772522

> <r_i_glide_emodel>
-55.3615877193449

> <i_i_glide_confnum>
118

> <i_i_glide_posenum>
62

> <r_i_glide_eff_state_penalty>
0.406

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
50414663

> <s_rge_R1_s_m_title>
50414663

> <s_rge_R1_s_m_entry_id>
17551

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.814

> <s_rge_R1_s_m_smiles>
[*]CN(C)C(C)CO

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
669

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
814

> <r_rge_R1_r_sd_MW>
103.1628

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
23.47

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.1582

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCC(C)N(C)C

> <i_rge_R1_i_sd_canvasUID>
755

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCC(C)N(C)C

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
0bb85e7e0794d9fa9e14e355985ae195ee04e0c2196699c9d9f278ff

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-41.9718334366771

> <r_psp_MMGBSA_dG_Bind_Coulomb>
60.1296119064427

> <r_psp_MMGBSA_dG_Bind_Covalent>
8.01827524671626

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0204201725688336

> <r_psp_MMGBSA_dG_Bind_Lipo>
-28.3001229685483

> <r_psp_MMGBSA_dG_Bind_Packing>
-7.96799497493339e-008

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-46.3962124667141

> <r_psp_MMGBSA_dG_Bind_vdW>
-35.4029649022314

> <r_psp_Lig_Strain_Energy>
11.4574594078269

> <r_psp_Lig_Strain_Coulomb>
-0.51598101621282

> <r_psp_Lig_Strain_Covalent>
8.01847611482799

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.143123434489573

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.49111415557033

> <r_psp_Lig_Strain_vdW>
3.60697358813102

> <r_psp_Ligand_Energy>
34.2952734957065

> <r_psp_Ligand_Coulomb>
18.0261153448248

> <r_psp_Ligand_Covalent>
26.4575019081204

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.71845983402117

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-23.0213430985636

> <r_psp_Ligand_vdW>
14.5514591753461

> <r_psp_Complex_Energy>
-34102.9276006748

> <r_psp_Complex_Coulomb>
-26380.7600866917

> <r_psp_Complex_Covalent>
4424.88230297625

> <r_psp_Complex_Hbond>
-550.11802525575

> <r_psp_Complex_Lipo>
-2180.54321514005

> <r_psp_Complex_Packing>
-55.8446425068889

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5275.96933592787

> <r_psp_Complex_vdW>
-4044.16670656838

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-53.4292928444556

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
60.6455929226177

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0204201725686062

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-28.1569995340537

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-7.96799994873254e-008

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-46.8873266222827

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-39.0099384903669

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.67887333746708

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.51831000620063

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.9485823188428

> <r_i_glide_lipo>
-5.40656635018845

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.16390060863154

> <r_i_glide_erotb>
1.12012838968141

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1511

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   343.468

> <r_qp_dipole>
     6.460

> <r_qp_SASA>
   663.063

> <r_qp_FOSA>
   413.926

> <r_qp_FISA>
    92.227

> <r_qp_PISA>
   156.909

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1184.765

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     6.200

> <r_qp_dip^2/V>
   0.0352274

> <r_qp_ACxDN^.5/SA>
   0.0161956

> <r_qp_glob>
   0.8166425

> <r_qp_QPpolrz>
    38.264

> <r_qp_QPlogPC16>
    11.663

> <r_qp_QPlogPoct>
    20.319

> <r_qp_QPlogPw>
    11.966

> <r_qp_QPlogPo/w>
     2.842

> <r_qp_QPlogS>
    -3.591

> <r_qp_CIQPlogS>
    -3.103

> <r_qp_QPlogHERG>
    -5.973

> <r_qp_QPPCaco>
   329.767

> <r_qp_QPlogBB>
    -0.382

> <r_qp_QPPMDCK>
   164.994

> <r_qp_QPlogKp>
    -4.057

> <r_qp_IP(eV)>
     8.340

> <r_qp_EA(eV)>
     0.389

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.250

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    88.659

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    73.732

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00772528763602938

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,50418945
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.3160   -1.7160   -0.2875 C   0  0  0  0  0  0
   -2.2606   -0.8038   -0.1763 C   0  0  0  0  0  0
   -0.8974   -1.2106   -0.1216 C   0  0  0  0  0  0
   -0.6083   -2.5850   -0.1927 C   0  0  0  0  0  0
   -1.6561   -3.4968   -0.3069 C   0  0  0  0  0  0
   -2.9796   -3.0681   -0.3516 C   0  0  0  0  0  0
   -0.0940   -0.0191   -0.0007 C   0  0  0  0  0  0
   -0.9763    1.0702   -0.0140 C   0  0  0  0  0  0
   -2.2594    0.5685   -0.0960 N   0  0  0  0  0  0
   -0.6882    2.4825    0.1421 C   0  0  0  0  0  0
   -1.6617    3.3127   -0.2853 N   0  0  0  0  0  0
    0.3808    2.8730    0.6137 O   0  0  0  0  0  0
   -1.6221    4.7759   -0.2364 C   0  0  0  0  0  0
   -2.6304    5.4409   -1.2047 C   0  0  0  0  0  0
   -2.6160    6.9814   -1.1537 C   0  0  0  0  0  0
   -2.7529    7.5177    0.2801 C   0  0  0  0  0  0
   -1.6720    6.9290    1.2010 C   0  0  0  0  0  0
   -1.6675    5.3876    1.1896 C   0  0  0  0  0  0
   -4.3473   -1.3973   -0.3243 H   0  0  0  0  0  0
    0.4124   -2.9360   -0.1585 H   0  0  0  0  0  0
   -1.4382   -4.5535   -0.3608 H   0  0  0  0  0  0
   -3.7668   -3.8027   -0.4391 H   0  0  0  0  0  0
   -3.0684    1.1724   -0.0907 H   0  0  0  0  0  0
   -2.5320    2.9071   -0.5958 H   0  0  0  0  0  0
   -0.6451    5.0622   -0.6344 H   0  0  0  0  0  0
   -2.4423    5.1138   -2.2284 H   0  0  0  0  0  0
   -3.6375    5.1091   -0.9469 H   0  0  0  0  0  0
   -1.6851    7.3484   -1.5890 H   0  0  0  0  0  0
   -3.4180    7.3799   -1.7764 H   0  0  0  0  0  0
   -2.6862    8.6064    0.2774 H   0  0  0  0  0  0
   -3.7417    7.2728    0.6708 H   0  0  0  0  0  0
   -0.6928    7.2935    0.8867 H   0  0  0  0  0  0
   -1.8160    7.2907    2.2199 H   0  0  0  0  0  0
   -2.5746    5.0452    1.6899 H   0  0  0  0  0  0
   -0.8262    5.0322    1.7860 H   0  0  0  0  0  0
    1.4303   -1.3713    2.0948 O   0  0  0  0  0  0
    2.0948   -0.6770    1.1154 C   0  0  0  0  0  0
    1.3998    0.0000    0.0985 C   0  0  0  0  0  0
    2.1256    0.7044   -0.8699 C   0  0  0  0  0  0
    3.5187    0.7413   -0.8255 C   0  0  0  0  0  0
    4.2014    0.0691    0.1863 C   0  0  0  0  0  0
    3.4905   -0.6389    1.1541 C   0  0  0  0  0  0
    2.0228   -1.7726    2.7343 H   0  0  0  0  0  0
    1.6095    1.2281   -1.6617 H   0  0  0  0  0  0
    4.0684    1.2906   -1.5756 H   0  0  0  0  0  0
    5.2804    0.0977    0.2213 H   0  0  0  0  0  0
    4.0280   -1.1548    1.9366 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 42  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 39 44  1  0  0  0
 40 41  1  0  0  0
 40 45  1  0  0  0
 41 42  2  0  0  0
 41 46  1  0  0  0
 42 47  1  0  0  0
M  END
> <s_m_entry_id>
7788

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34092.1883695912

> <r_psp_Prime_Solv_GB>
-5195.07865559676

> <r_psp_Prime_Coulomb>
-26482.0786134848

> <r_psp_Prime_vdW>
-4013.2526840092

> <r_psp_Prime_Covalent>
4429.3895853998

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2181.37960370971

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.462171820442

> <r_psp_Prime_Packing>
-58.9183348097327

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.714382413551

> <r_psp_Prime_Bond_SGB>
49979.8647831213

> <r_psp_Prime_Angle_Covalent>
2227.04084615813

> <r_psp_Prime_Angle_SGB>
-21658.1097507394

> <r_psp_Prime_Torsion_Covalent>
1733.63435682812

> <r_psp_Prime_NB14_LJ>
4249.61812423073

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25587.9966533238

> <r_psp_Prime_NB14_SGB>
-15630.2087209396

> <r_psp_Prime_NBShort_LJ>
-7847.82435702155

> <r_psp_Prime_NBShort_Lipo>
-2181.37960370971

> <r_psp_Prime_NBShort_Elec>
-53085.7391460343

> <r_psp_Prime_NBShort_SGB>
18028.7608141665

> <r_psp_Prime_NBLong_LJ>
-415.046451218382

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1015.66387922566

> <r_psp_Prime_NBLong_SGB>
-1169.54815451735

> <r_psp_Prime_Self_SGB>
-34745.8376266882

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
712

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKGMzW09IXSlbY0hdW2NIXVtjSF1bY0hdMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0015

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0015

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
41.493482

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,50418945-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
211

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-7.96570075738235

> <r_i_glide_ligand_efficiency>
-0.318628030295294

> <r_i_glide_ligand_efficiency_sa>
-0.931674011475619

> <r_i_glide_ligand_efficiency_ln>
-1.88810979228838

> <r_i_glide_gscore>
-7.96570075738235

> <r_i_glide_evdw>
-16.3345890045166

> <r_i_glide_ecoul>
-2.13407945632935

> <r_i_glide_energy>
-18.4686684608459

> <r_i_glide_einternal>
7.75524997711182

> <r_i_glide_emodel>
-34.4377278675883

> <i_i_glide_confnum>
66

> <i_i_glide_posenum>
339

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
50418945

> <s_rge_R1_s_m_title>
50418945

> <s_rge_R1_s_m_entry_id>
16126

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.123

> <s_rge_R1_s_m_smiles>
[*]c1c(O)cccc1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
62

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
123

> <r_rge_R1_r_sd_MW>
94.1112

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.5626

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Oc1ccccc1

> <i_rge_R1_i_sd_canvasUID>
71

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Oc1ccccc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
452a07c72d53eb9b9d77c99087b25f9f5c5df53983771468c1b20203

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-16.7049004567016

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-10.0515534656552

> <r_psp_MMGBSA_dG_Bind_Covalent>
14.7336592396041

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.364566737260816

> <r_psp_MMGBSA_dG_Bind_Lipo>
-29.37790833904

> <r_psp_MMGBSA_dG_Bind_Packing>
-3.07369238252384

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
21.5694135745025

> <r_psp_MMGBSA_dG_Bind_vdW>
-10.1402523462366

> <r_psp_Lig_Strain_Energy>
19.6560536129509

> <r_psp_Lig_Strain_Coulomb>
-0.672074304855208

> <r_psp_Lig_Strain_Covalent>
14.7338601077183

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.152495615498337

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.705202669336444

> <r_psp_Lig_Strain_vdW>
5.04156075624967

> <r_psp_Ligand_Energy>
19.7675715992766

> <r_psp_Ligand_Coulomb>
-13.111246076178

> <r_psp_Ligand_Covalent>
24.2494003387871

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.47706303318884

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.0962888086696

> <r_psp_Ligand_vdW>
20.2027691785259

> <r_psp_Complex_Energy>
-34092.1883695912

> <r_psp_Complex_Coulomb>
-26482.0786134848

> <r_psp_Complex_Covalent>
4429.3895853998

> <r_psp_Complex_Hbond>
-550.462171820442

> <r_psp_Complex_Lipo>
-2181.37960370971

> <r_psp_Complex_Packing>
-58.9183348097327

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5195.07865559676

> <r_psp_Complex_vdW>
-4013.2526840092

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-36.3609540696052

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-9.37947916084158

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.364566737260589

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-29.2254127235365

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-3.07369238252389

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
20.864210905168

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-15.1818131024907

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-0.668196018268063

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.0022940274021

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-3.95956201370858

> <r_i_glide_lipo>
-5.13598294934147

> <r_i_glide_hbond>
-0.198937786917824

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.16853405067067

> <r_i_glide_erotb>
0.674595398222849

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1889

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   334.417

> <r_qp_dipole>
     4.609

> <r_qp_SASA>
   642.921

> <r_qp_FOSA>
   239.844

> <r_qp_FISA>
    83.903

> <r_qp_PISA>
   319.175

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1112.866

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0190861

> <r_qp_ACxDN^.5/SA>
   0.0087556

> <r_qp_glob>
   0.8077972

> <r_qp_QPpolrz>
    39.505

> <r_qp_QPlogPC16>
    12.059

> <r_qp_QPlogPoct>
    19.240

> <r_qp_QPlogPw>
    10.942

> <r_qp_QPlogPo/w>
     4.254

> <r_qp_QPlogS>
    -5.881

> <r_qp_CIQPlogS>
    -5.332

> <r_qp_QPlogHERG>
    -6.164

> <r_qp_QPPCaco>
  1585.801

> <r_qp_QPlogBB>
    -0.475

> <r_qp_QPPMDCK>
   814.320

> <r_qp_QPlogKp>
    -1.653

> <r_qp_IP(eV)>
     8.201

> <r_qp_EA(eV)>
     0.363

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.677

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    67.457

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0097717687703965

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,50418945
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.2527    1.4935   -0.2011 C   0  0  0  0  0  0
   -2.1780    0.6100   -0.0522 C   0  0  0  0  0  0
   -0.8656    1.0468    0.2939 C   0  0  0  0  0  0
   -0.6502    2.4267    0.4698 C   0  0  0  0  0  0
   -1.7176    3.3094    0.3176 C   0  0  0  0  0  0
   -2.9898    2.8493   -0.0083 C   0  0  0  0  0  0
   -0.0403   -0.1391    0.3811 C   0  0  0  0  0  0
   -0.8359   -1.2269    0.0114 C   0  0  0  0  0  0
   -2.1142   -0.7576   -0.1916 N   0  0  0  0  0  0
   -0.5232   -2.6367   -0.0630 C   0  0  0  0  0  0
    0.7938   -2.9196   -0.0751 N   0  0  0  0  0  0
   -1.4120   -3.4874   -0.1436 O   0  0  0  0  0  0
    1.3885   -4.2558   -0.1508 C   0  0  0  0  0  0
    1.3003   -5.0862    1.1556 C   0  0  0  0  0  0
    1.9892   -6.4623    1.0605 C   0  0  0  0  0  0
    1.5437   -7.2567   -0.1783 C   0  0  0  0  0  0
    1.7632   -6.4499   -1.4686 C   0  0  0  0  0  0
    1.0596   -5.0794   -1.4259 C   0  0  0  0  0  0
   -4.2437    1.1506   -0.4600 H   0  0  0  0  0  0
    0.3268    2.8113    0.7200 H   0  0  0  0  0  0
   -1.5554    4.3685    0.4551 H   0  0  0  0  0  0
   -3.7937    3.5624   -0.1188 H   0  0  0  0  0  0
   -2.8737   -1.3782   -0.4326 H   0  0  0  0  0  0
    1.4023   -2.1995    0.2875 H   0  0  0  0  0  0
    2.4510   -4.0330   -0.2637 H   0  0  0  0  0  0
    1.7281   -4.5256    1.9879 H   0  0  0  0  0  0
    0.2496   -5.2560    1.3962 H   0  0  0  0  0  0
    3.0709   -6.3222    1.0288 H   0  0  0  0  0  0
    1.7867   -7.0397    1.9633 H   0  0  0  0  0  0
    2.0914   -8.1983   -0.2319 H   0  0  0  0  0  0
    0.4892   -7.5211   -0.0853 H   0  0  0  0  0  0
    2.8329   -6.3019   -1.6247 H   0  0  0  0  0  0
    1.4086   -7.0212   -2.3275 H   0  0  0  0  0  0
   -0.0141   -5.2644   -1.4725 H   0  0  0  0  0  0
    1.3203   -4.5104   -2.3194 H   0  0  0  0  0  0
    1.2972   -0.2191    0.6941 O   0  0  0  0  0  0
    1.8869    0.7215    1.5045 C   0  0  0  0  0  0
    1.3769    1.0077    2.7765 C   0  0  0  0  0  0
    2.0088    1.9515    3.5816 C   0  0  0  0  0  0
    3.1537    2.5969    3.1185 C   0  0  0  0  0  0
    3.6754    2.3037    1.8599 C   0  0  0  0  0  0
    3.0433    1.3598    1.0546 C   0  0  0  0  0  0
    0.4918    0.5022    3.1347 H   0  0  0  0  0  0
    1.6150    2.1800    4.5611 H   0  0  0  0  0  0
    3.6444    3.3285    3.7434 H   0  0  0  0  0  0
    4.5664    2.8050    1.5117 H   0  0  0  0  0  0
    3.4457    1.1274    0.0794 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 42  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 38 43  1  0  0  0
 39 40  2  0  0  0
 39 44  1  0  0  0
 40 41  1  0  0  0
 40 45  1  0  0  0
 41 42  2  0  0  0
 41 46  1  0  0  0
 42 47  1  0  0  0
M  END
> <s_m_entry_id>
7979

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34113.8449508667

> <r_psp_Prime_Solv_GB>
-5191.05920709868

> <r_psp_Prime_Coulomb>
-26472.270471493

> <r_psp_Prime_vdW>
-4043.71919262221

> <r_psp_Prime_Covalent>
4419.75872315892

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.9926205783

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.309648245915

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.355335453403

> <r_psp_Prime_Bond_SGB>
49968.1765258544

> <r_psp_Prime_Angle_Covalent>
2223.2060404692

> <r_psp_Prime_Angle_SGB>
-21651.873401809

> <r_psp_Prime_Torsion_Covalent>
1729.19734723632

> <r_psp_Prime_NB14_LJ>
4246.86015316966

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25552.4387490532

> <r_psp_Prime_NB14_SGB>
-15621.4140339664

> <r_psp_Prime_NBShort_LJ>
-7875.79557506066

> <r_psp_Prime_NBShort_Lipo>
-2179.9926205783

> <r_psp_Prime_NBShort_Elec>
-53041.8669556387

> <r_psp_Prime_NBShort_SGB>
18020.6959971941

> <r_psp_Prime_NBLong_LJ>
-414.783770731214

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.15773509245

> <r_psp_Prime_NBLong_SGB>
-1166.96759802674

> <r_psp_Prime_Self_SGB>
-34739.676696345

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
903

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1bY0hdYzFPYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
42.180831

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,50418945-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
210

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.53877669010516

> <r_i_glide_ligand_efficiency>
-0.341551067604207

> <r_i_glide_ligand_efficiency_sa>
-0.998701379108677

> <r_i_glide_ligand_efficiency_ln>
-2.02394596204355

> <r_i_glide_gscore>
-8.53877669010516

> <r_i_glide_evdw>
-41.781436920166

> <r_i_glide_ecoul>
-1.2876638174057

> <r_i_glide_energy>
-43.0691007375717

> <r_i_glide_einternal>
4.57192087173462

> <r_i_glide_emodel>
-60.75856892294

> <i_i_glide_confnum>
7

> <i_i_glide_posenum>
166

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
50418945

> <s_rge_R1_s_m_title>
50418945

> <s_rge_R1_s_m_entry_id>
16125

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.123

> <s_rge_R1_s_m_smiles>
[*]Oc1ccccc1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
62

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
123

> <r_rge_R1_r_sd_MW>
94.1112

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.5626

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Oc1ccccc1

> <i_rge_R1_i_sd_canvasUID>
71

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Oc1ccccc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
ba574bd63867d56923ddd505344a1fad35581a6dd9b4394301733d59

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-42.8197642969972

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.22163264943447

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.20495405151541

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.212043162733607

> <r_psp_MMGBSA_dG_Bind_Lipo>
-27.1743515220096

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
27.6318050447508

> <r_psp_MMGBSA_dG_Bind_vdW>
-40.0484960589988

> <r_psp_Lig_Strain_Energy>
8.66199072575991

> <r_psp_Lig_Strain_Coulomb>
0.888747321803642

> <r_psp_Lig_Strain_Covalent>
2.20515491962836

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0616856951838494

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.0416077505037578

> <r_psp_Lig_Strain_vdW>
5.4647950386403

> <r_psp_Ligand_Energy>
24.22585416407

> <r_psp_Ligand_Coulomb>
-8.13302490055631

> <r_psp_Ligand_Covalent>
27.1472432859928

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.29363671880943

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.1392317808392

> <r_psp_Ligand_vdW>
19.6445042782821

> <r_psp_Complex_Energy>
-34113.8449508667

> <r_psp_Complex_Coulomb>
-26472.270471493

> <r_psp_Complex_Covalent>
4419.75872315892

> <r_psp_Complex_Hbond>
-550.309648245915

> <r_psp_Complex_Lipo>
-2179.9926205783

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5191.05920709868

> <r_psp_Complex_vdW>
-4043.71919262221

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-51.481755022709

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.11037997127642

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.21204316273338

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-27.2360372171884

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
27.5901972942484

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-45.5132910976436

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.71279057187989

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.56918585781983

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.149567343176

> <r_i_glide_lipo>
-5.04176997724365

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.05802954202092

> <r_i_glide_erotb>
0.843244247778561

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1014

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   334.417

> <r_qp_dipole>
     3.772

> <r_qp_SASA>
   642.173

> <r_qp_FOSA>
   231.190

> <r_qp_FISA>
    58.697

> <r_qp_PISA>
   352.287

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1119.354

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0127127

> <r_qp_ACxDN^.5/SA>
   0.0066067

> <r_qp_glob>
   0.8118789

> <r_qp_QPpolrz>
    39.438

> <r_qp_QPlogPC16>
    11.951

> <r_qp_QPlogPoct>
    17.454

> <r_qp_QPlogPw>
     9.062

> <r_qp_QPlogPo/w>
     4.836

> <r_qp_QPlogS>
    -6.022

> <r_qp_CIQPlogS>
    -5.552

> <r_qp_QPlogHERG>
    -6.256

> <r_qp_QPPCaco>
  2749.644

> <r_qp_QPlogBB>
    -0.271

> <r_qp_QPPMDCK>
  1476.236

> <r_qp_QPlogKp>
    -0.976

> <r_qp_IP(eV)>
     8.257

> <r_qp_EA(eV)>
     0.490

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.812

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    55.128

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0336088816323675

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,50870929
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.3248   -1.7046   -0.1387 C   0  0  0  0  0  0
   -2.2640   -0.7946   -0.0677 C   0  0  0  0  0  0
   -0.9014   -1.2057   -0.0293 C   0  0  0  0  0  0
   -0.6193   -2.5833   -0.0697 C   0  0  0  0  0  0
   -1.6728   -3.4928   -0.1425 C   0  0  0  0  0  0
   -2.9951   -3.0593   -0.1757 C   0  0  0  0  0  0
   -0.0923   -0.0143    0.0441 C   0  0  0  0  0  0
   -0.9705    1.0783    0.0344 C   0  0  0  0  0  0
   -2.2562    0.5792   -0.0161 N   0  0  0  0  0  0
   -0.6823    2.4925    0.1701 C   0  0  0  0  0  0
   -1.6447    3.3160   -0.2941 N   0  0  0  0  0  0
    0.3732    2.8904    0.6643 O   0  0  0  0  0  0
   -1.6070    4.7797   -0.2593 C   0  0  0  0  0  0
   -2.5710    5.4356   -1.2775 C   0  0  0  0  0  0
   -2.5513    6.9764   -1.2422 C   0  0  0  0  0  0
   -2.7536    7.5280    0.1784 C   0  0  0  0  0  0
   -1.7165    6.9474    1.1531 C   0  0  0  0  0  0
   -1.7143    5.4058    1.1573 C   0  0  0  0  0  0
   -4.3555   -1.3825   -0.1655 H   0  0  0  0  0  0
    0.3996   -2.9404   -0.0487 H   0  0  0  0  0  0
   -1.4604   -4.5514   -0.1746 H   0  0  0  0  0  0
   -3.7865   -3.7924   -0.2324 H   0  0  0  0  0  0
   -3.0628    1.1862   -0.0064 H   0  0  0  0  0  0
   -2.5017    2.9059   -0.6344 H   0  0  0  0  0  0
   -0.6132    5.0621   -0.6176 H   0  0  0  0  0  0
   -2.3405    5.0964   -2.2885 H   0  0  0  0  0  0
   -3.5896    5.1100   -1.0595 H   0  0  0  0  0  0
   -1.5982    7.3335   -1.6356 H   0  0  0  0  0  0
   -3.3198    7.3722   -1.9073 H   0  0  0  0  0  0
   -2.6859    8.6165    0.1681 H   0  0  0  0  0  0
   -3.7595    7.2872    0.5261 H   0  0  0  0  0  0
   -0.7236    7.3075    0.8790 H   0  0  0  0  0  0
   -1.9045    7.3199    2.1608 H   0  0  0  0  0  0
   -2.6428    5.0694    1.6214 H   0  0  0  0  0  0
   -0.9004    5.0553    1.7935 H   0  0  0  0  0  0
    5.9566    0.2503    0.1334 C   0  0  0  0  0  0
    4.7884    0.8413   -0.4329 O   0  0  0  0  0  0
    3.5672    0.3273   -0.0558 C   0  0  0  0  0  0
    2.3283    0.7871   -0.5135 C   0  0  0  0  0  0
    1.3658    0.0053    0.1063 C   0  0  0  0  0  0
    2.1038   -0.8545    0.8791 N   0  0  0  0  0  0
    3.4260   -0.6740    0.7927 N   0  0  0  0  0  0
    1.7043   -1.5668    1.4730 H   0  0  0  0  0  0
    6.8416    0.7553   -0.2532 H   0  0  0  0  0  0
    6.0369   -0.8063   -0.1275 H   0  0  0  0  0  0
    5.9675    0.3478    1.2203 H   0  0  0  0  0  0
    2.1570    1.5933   -1.2112 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 46  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 38 42  2  0  0  0
 38 39  1  0  0  0
 39 47  1  0  0  0
 39 40  2  0  0  0
 40 41  1  0  0  0
 41 43  1  0  0  0
 41 42  1  0  0  0
M  END
> <s_m_entry_id>
7685

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34134.7240591312

> <r_psp_Prime_Solv_GB>
-5186.06315453015

> <r_psp_Prime_Coulomb>
-26490.4751298664

> <r_psp_Prime_vdW>
-4058.14520612022

> <r_psp_Prime_Covalent>
4417.979726038

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2171.65390281986

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.113857845084

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.534918032711

> <r_psp_Prime_Bond_SGB>
49971.3241745475

> <r_psp_Prime_Angle_Covalent>
2226.73496445362

> <r_psp_Prime_Angle_SGB>
-21657.2100558646

> <r_psp_Prime_Torsion_Covalent>
1723.70984355167

> <r_psp_Prime_NB14_LJ>
4239.10363504567

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25541.3576600165

> <r_psp_Prime_NB14_SGB>
-15615.8632094795

> <r_psp_Prime_NBShort_LJ>
-7882.29696314553

> <r_psp_Prime_NBShort_Lipo>
-2171.65390281986

> <r_psp_Prime_NBShort_Elec>
-53049.3016381667

> <r_psp_Prime_NBShort_SGB>
18020.7266476972

> <r_psp_Prime_NBLong_LJ>
-414.951878020353

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.46884828386

> <r_psp_Prime_NBLong_SGB>
-1163.18733115814

> <r_psp_Prime_Self_SGB>
-34741.8533802727

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
609

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKFtuSF1uMylbY0hdYzNPW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.377273

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,50870929-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
225

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.63144847770255

> <r_i_glide_ligand_efficiency>
-0.345257939108102

> <r_i_glide_ligand_efficiency_sa>
-1.00954033712771

> <r_i_glide_ligand_efficiency_ln>
-2.04591195285351

> <r_i_glide_gscore>
-8.63144847770255

> <r_i_glide_evdw>
-42.0189781188965

> <r_i_glide_ecoul>
-0.422638416290283

> <r_i_glide_energy>
-42.4416165351868

> <r_i_glide_einternal>
3.12986087799072

> <r_i_glide_emodel>
-61.5163701748207

> <i_i_glide_confnum>
21

> <i_i_glide_posenum>
197

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
50870929

> <s_rge_R1_s_m_title>
50870929

> <s_rge_R1_s_m_entry_id>
16138

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.127

> <s_rge_R1_s_m_smiles>
[*]c1cc([nH]n1)OC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
66

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
127

> <r_rge_R1_r_sd_MW>
98.1032

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
37.91

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.3288

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
COc1ccn[nH]1

> <i_rge_R1_i_sd_canvasUID>
75

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
COc1ccn[nH]1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
c6517a2141908ce7e4e6af2b998a8eda102b9c72201959bfed47162f

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-37.1202421979688

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.06343840504996

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.38326279139255

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0162527619035018

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.1400083627063

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
33.5812482169667

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.8650536765845

> <r_psp_Lig_Strain_Energy>
4.72309600385123

> <r_psp_Lig_Strain_Coulomb>
2.29134848686063

> <r_psp_Lig_Strain_Covalent>
1.38346365950467

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.00559131025821658

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.642468351428718

> <r_psp_Lig_Strain_vdW>
1.68516089865643

> <r_psp_Ligand_Energy>
-2.35277619944577

> <r_psp_Ligand_Coulomb>
-27.4958775183001

> <r_psp_Ligand_Covalent>
26.1899374251976

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-0.989262119669384

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-13.0926223845283

> <r_psp_Ligand_vdW>
13.0350483978544

> <r_psp_Complex_Energy>
-34134.7240591312

> <r_psp_Complex_Coulomb>
-26490.4751298664

> <r_psp_Complex_Covalent>
4417.979726038

> <r_psp_Complex_Hbond>
-550.113857845084

> <r_psp_Complex_Lipo>
-2171.65390281986

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5186.06315453015

> <r_psp_Complex_vdW>
-4058.14520612022

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-41.8433382017683

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.35478689195224

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0162527619032744

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.1455996729596

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
34.2237165683973

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.5502145752453

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.48480968791875

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.22721453187813

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.79860980481179

> <r_i_glide_lipo>
-5.14093299838866

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.98673805598369

> <r_i_glide_erotb>
0.660567245058171

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
828

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   338.408

> <r_qp_dipole>
     9.487

> <r_qp_SASA>
   638.803

> <r_qp_FOSA>
   334.572

> <r_qp_FISA>
    85.045

> <r_qp_PISA>
   219.186

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1106.122

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0813736

> <r_qp_ACxDN^.5/SA>
   0.0094899

> <r_qp_glob>
   0.8097176

> <r_qp_QPpolrz>
    38.280

> <r_qp_QPlogPC16>
    11.296

> <r_qp_QPlogPoct>
    19.650

> <r_qp_QPlogPw>
    10.506

> <r_qp_QPlogPo/w>
     3.996

> <r_qp_QPlogS>
    -5.745

> <r_qp_CIQPlogS>
    -5.267

> <r_qp_QPlogHERG>
    -5.656

> <r_qp_QPPCaco>
  1546.751

> <r_qp_QPlogBB>
    -0.482

> <r_qp_QPPMDCK>
   792.668

> <r_qp_QPlogKp>
    -2.027

> <r_qp_IP(eV)>
     8.496

> <r_qp_EA(eV)>
     0.756

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.623

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    83.046

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00572002791397591

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,50870929
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.2138    1.7028    0.1919 C   0  0  0  0  0  0
   -2.1683    0.7768    0.1062 C   0  0  0  0  0  0
   -0.8004    1.1665    0.0464 C   0  0  0  0  0  0
   -0.4968    2.5394    0.0851 C   0  0  0  0  0  0
   -1.5347    3.4653    0.1716 C   0  0  0  0  0  0
   -2.8630    3.0523    0.2226 C   0  0  0  0  0  0
   -0.0119   -0.0374   -0.0418 C   0  0  0  0  0  0
   -0.9061   -1.1170   -0.0118 C   0  0  0  0  0  0
   -2.1829   -0.5969    0.0574 N   0  0  0  0  0  0
   -0.6415   -2.5366   -0.1443 C   0  0  0  0  0  0
   -1.6262   -3.3421    0.3040 N   0  0  0  0  0  0
    0.4139   -2.9548   -0.6221 O   0  0  0  0  0  0
   -1.6221   -4.8060    0.2625 C   0  0  0  0  0  0
   -2.6199   -5.4410    1.2614 C   0  0  0  0  0  0
   -2.6525   -6.9814    1.2121 C   0  0  0  0  0  0
   -2.8480   -7.5140   -0.2165 C   0  0  0  0  0  0
   -1.7750   -6.9606   -1.1678 C   0  0  0  0  0  0
   -1.7231   -5.4201   -1.1598 C   0  0  0  0  0  0
   -4.2486    1.3962    0.2336 H   0  0  0  0  0  0
    0.5272    2.8800    0.0490 H   0  0  0  0  0  0
   -1.3049    4.5204    0.1995 H   0  0  0  0  0  0
   -3.6424    3.7972    0.2885 H   0  0  0  0  0  0
   -2.9993   -1.1906    0.0616 H   0  0  0  0  0  0
   -2.4804   -2.9149    0.6295 H   0  0  0  0  0  0
   -0.6419   -5.1165    0.6340 H   0  0  0  0  0  0
   -2.3920   -5.1193    2.2788 H   0  0  0  0  0  0
   -3.6242   -5.0805    1.0331 H   0  0  0  0  0  0
   -1.7202   -7.3755    1.6199 H   0  0  0  0  0  0
   -3.4471   -7.3555    1.8588 H   0  0  0  0  0  0
   -2.8162   -8.6043   -0.2140 H   0  0  0  0  0  0
   -3.8392   -7.2376   -0.5798 H   0  0  0  0  0  0
   -0.7994   -7.3556   -0.8801 H   0  0  0  0  0  0
   -1.9584   -7.3185   -2.1817 H   0  0  0  0  0  0
   -2.6327   -5.0523   -1.6373 H   0  0  0  0  0  0
   -0.8876   -5.0910   -1.7789 H   0  0  0  0  0  0
    2.6857    2.7210   -2.1265 C   0  0  0  0  0  0
    1.8546    1.5799   -1.9297 O   0  0  0  0  0  0
    2.2826    0.6721   -0.9890 C   0  0  0  0  0  0
    1.4456   -0.0735   -0.1372 C   0  0  0  0  0  0
    2.3253   -0.8469    0.6039 C   0  0  0  0  0  0
    3.5750   -0.5234    0.1555 N   0  0  0  0  0  0
    3.5628    0.3980   -0.8100 N   0  0  0  0  0  0
    4.4343   -0.9266    0.5011 H   0  0  0  0  0  0
    2.1660    3.4408   -2.7586 H   0  0  0  0  0  0
    3.6185    2.4534   -2.6249 H   0  0  0  0  0  0
    2.9195    3.2183   -1.1834 H   0  0  0  0  0  0
    2.1796   -1.5795    1.3840 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 46  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 38 42  2  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 40 47  1  0  0  0
 40 41  1  0  0  0
 41 43  1  0  0  0
 41 42  1  0  0  0
M  END
> <s_m_entry_id>
7523

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34112.8334948936

> <r_psp_Prime_Solv_GB>
-5187.45009518576

> <r_psp_Prime_Coulomb>
-26464.4098818799

> <r_psp_Prime_vdW>
-4063.6360047057

> <r_psp_Prime_Covalent>
4422.94909511514

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.87047478043

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.163599469421

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.376798481702

> <r_psp_Prime_Bond_SGB>
49977.0099425951

> <r_psp_Prime_Angle_Covalent>
2224.94109686931

> <r_psp_Prime_Angle_SGB>
-21651.8650435839

> <r_psp_Prime_Torsion_Covalent>
1729.63119976413

> <r_psp_Prime_NB14_LJ>
4238.40031628702

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25600.4610774443

> <r_psp_Prime_NB14_SGB>
-15635.9044742871

> <r_psp_Prime_NBShort_LJ>
-7887.12298333831

> <r_psp_Prime_NBShort_Lipo>
-2173.87047478043

> <r_psp_Prime_NBShort_Elec>
-53083.6360964747

> <r_psp_Prime_NBShort_SGB>
18033.64617995

> <r_psp_Prime_NBLong_LJ>
-414.913337654401

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.76513715046

> <r_psp_Prime_NBLong_SGB>
-1163.3022718098

> <r_psp_Prime_Self_SGB>
-34747.0344280501

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
447

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKFtjSF1bbkhdbjMpYzNPW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
38.661009

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,50870929-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
224

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-7.82424142303303

> <r_i_glide_ligand_efficiency>
-0.312969656921321

> <r_i_glide_ligand_efficiency_sa>
-0.915128827378443

> <r_i_glide_ligand_efficiency_ln>
-1.85457969085342

> <r_i_glide_gscore>
-7.82424142303303

> <r_i_glide_evdw>
-43.2223587036133

> <r_i_glide_ecoul>
-1.17467820644379

> <r_i_glide_energy>
-44.3970369100571

> <r_i_glide_einternal>
2.72497630119324

> <r_i_glide_emodel>
-63.6089853940784

> <i_i_glide_confnum>
23

> <i_i_glide_posenum>
164

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
50870929

> <s_rge_R1_s_m_title>
50870929

> <s_rge_R1_s_m_entry_id>
16137

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.127

> <s_rge_R1_s_m_smiles>
[*]c1c(OC)[nH]nc1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
66

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
127

> <r_rge_R1_r_sd_MW>
98.1032

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
37.91

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.3288

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
COc1ccn[nH]1

> <i_rge_R1_i_sd_canvasUID>
75

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
COc1ccn[nH]1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
ee0c86f751cd49c9272b71e99818f7d27f9534222d250fe8bfc900eb

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-38.8116825031029

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-1.20874754906617

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.79896112731149

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0659943862405044

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.6675213582744

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
32.1157551069264

> <r_psp_MMGBSA_dG_Bind_vdW>
-52.7841354436623

> <r_psp_Lig_Strain_Energy>
4.44758820764773

> <r_psp_Lig_Strain_Coulomb>
-1.43263070540912

> <r_psp_Lig_Strain_Covalent>
4.79916199542361

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.03331752888145

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.518293950603294

> <r_psp_Lig_Strain_vdW>
0.596080495911425

> <r_psp_Ligand_Energy>
21.2292283433106

> <r_psp_Ligand_Coulomb>
-4.28532038778953

> <r_psp_Ligand_Covalent>
27.7436081664214

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.6783210846776

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-13.014069930099

> <r_psp_Ligand_vdW>
12.4633315794553

> <r_psp_Complex_Energy>
-34112.8334948936

> <r_psp_Complex_Coulomb>
-26464.4098818799

> <r_psp_Complex_Covalent>
4422.94909511514

> <r_psp_Complex_Hbond>
-550.163599469421

> <r_psp_Complex_Lipo>
-2173.87047478043

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.45009518576

> <r_psp_Complex_vdW>
-4063.6360047057

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-43.259270710696

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
0.22388315630451

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.065994386240277

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.6342038293878

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
31.5974611563252

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-53.3802159395782

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.55246730012412

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.32870095018618

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.19953184550423

> <r_i_glide_lipo>
-4.0092615441537

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.13822745779027

> <r_i_glide_erotb>
0.660567245058171

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2032

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   338.408

> <r_qp_dipole>
     6.912

> <r_qp_SASA>
   626.885

> <r_qp_FOSA>
   321.555

> <r_qp_FISA>
   103.489

> <r_qp_PISA>
   201.841

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1096.465

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0435775

> <r_qp_ACxDN^.5/SA>
   0.0110518

> <r_qp_glob>
   0.8203012

> <r_qp_QPpolrz>
    37.728

> <r_qp_QPlogPC16>
    11.214

> <r_qp_QPlogPoct>
    19.310

> <r_qp_QPlogPw>
    10.977

> <r_qp_QPlogPo/w>
     3.611

> <r_qp_QPlogS>
    -5.414

> <r_qp_CIQPlogS>
    -5.098

> <r_qp_QPlogHERG>
    -5.402

> <r_qp_QPPCaco>
  1033.980

> <r_qp_QPlogBB>
    -0.643

> <r_qp_QPPMDCK>
   512.904

> <r_qp_QPlogKp>
    -2.428

> <r_qp_IP(eV)>
     8.096

> <r_qp_EA(eV)>
     0.362

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.528

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    83.838

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00487390121548724

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,50870929
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.2835   -1.7478    0.3116 C   0  0  0  0  0  0
   -2.2277   -0.8345    0.2151 C   0  0  0  0  0  0
   -0.8673   -1.2490    0.1438 C   0  0  0  0  0  0
   -0.5770   -2.6237    0.1687 C   0  0  0  0  0  0
   -1.6276   -3.5345    0.2648 C   0  0  0  0  0  0
   -2.9495   -3.1024    0.3352 C   0  0  0  0  0  0
   -0.0845   -0.0483    0.0598 C   0  0  0  0  0  0
   -0.9436    1.0550    0.0713 C   0  0  0  0  0  0
   -2.2250    0.5443    0.1594 N   0  0  0  0  0  0
   -0.6477    2.4667   -0.0764 C   0  0  0  0  0  0
   -1.6367    3.2977    0.3109 N   0  0  0  0  0  0
    0.4385    2.8541   -0.5098 O   0  0  0  0  0  0
   -1.5990    4.7608    0.2581 C   0  0  0  0  0  0
   -1.5926    5.3679   -1.1709 C   0  0  0  0  0  0
   -1.6094    6.9096   -1.1896 C   0  0  0  0  0  0
   -2.7265    7.4946   -0.3106 C   0  0  0  0  0  0
   -2.6362    6.9649    1.1294 C   0  0  0  0  0  0
   -2.6460    5.4246    1.1853 C   0  0  0  0  0  0
   -4.3140   -1.4284    0.3636 H   0  0  0  0  0  0
    0.4434   -2.9736    0.1144 H   0  0  0  0  0  0
   -1.4133   -4.5931    0.2851 H   0  0  0  0  0  0
   -3.7377   -3.8375    0.4086 H   0  0  0  0  0  0
   -3.0355    1.1460    0.1667 H   0  0  0  0  0  0
   -2.5153    2.8923    0.5974 H   0  0  0  0  0  0
   -0.6387    5.0520    0.6918 H   0  0  0  0  0  0
   -0.7248    5.0178   -1.7314 H   0  0  0  0  0  0
   -2.4764    5.0164   -1.7057 H   0  0  0  0  0  0
   -0.6451    7.2839   -0.8426 H   0  0  0  0  0  0
   -1.7203    7.2656   -2.2145 H   0  0  0  0  0  0
   -2.6675    8.5838   -0.3101 H   0  0  0  0  0  0
   -3.6993    7.2414   -0.7349 H   0  0  0  0  0  0
   -1.7224    7.3376    1.5951 H   0  0  0  0  0  0
   -3.4613    7.3618    1.7222 H   0  0  0  0  0  0
   -3.6410    5.0875    0.8901 H   0  0  0  0  0  0
   -2.4959    5.1013    2.2165 H   0  0  0  0  0  0
    2.4431   -1.7562   -3.0676 C   0  0  0  0  0  0
    1.5046   -1.2344   -2.1364 O   0  0  0  0  0  0
    2.0539   -0.5855   -1.0577 C   0  0  0  0  0  0
    3.3678   -0.3181   -0.6927 C   0  0  0  0  0  0
    3.2718    0.3741    0.5185 C   0  0  0  0  0  0
    2.0274    0.5378    0.9074 N   0  0  0  0  0  0
    1.2886   -0.0378   -0.0552 N   0  0  0  0  0  0
    1.9097   -2.2562   -3.8760 H   0  0  0  0  0  0
    3.1041   -2.4904   -2.6035 H   0  0  0  0  0  0
    3.0501   -0.9646   -3.5101 H   0  0  0  0  0  0
    4.2694   -0.5843   -1.2239 H   0  0  0  0  0  0
    4.0998    0.7468    1.1034 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 38 42  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 40 41  2  0  0  0
 40 47  1  0  0  0
 41 42  1  0  0  0
M  END
> <s_m_entry_id>
7870

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34108.7500602082

> <r_psp_Prime_Solv_GB>
-5187.59007310879

> <r_psp_Prime_Coulomb>
-26463.0080962199

> <r_psp_Prime_vdW>
-4061.41578255628

> <r_psp_Prime_Covalent>
4422.00292633055

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2172.35069466625

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.135805999943

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.715625405288

> <r_psp_Prime_Bond_SGB>
49973.0421546804

> <r_psp_Prime_Angle_Covalent>
2224.26235415116

> <r_psp_Prime_Angle_SGB>
-21649.9695304191

> <r_psp_Prime_Torsion_Covalent>
1730.0249467741

> <r_psp_Prime_NB14_LJ>
4237.92247078783

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25609.4735204611

> <r_psp_Prime_NB14_SGB>
-15636.2386771904

> <r_psp_Prime_NBShort_LJ>
-7884.59813707094

> <r_psp_Prime_NBShort_Lipo>
-2172.35069466625

> <r_psp_Prime_NBShort_Elec>
-53090.296341425

> <r_psp_Prime_NBShort_SGB>
18031.4700930477

> <r_psp_Prime_NBLong_LJ>
-414.740116273179

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.81472474401

> <r_psp_Prime_NBLong_SGB>
-1163.20383277598

> <r_psp_Prime_Self_SGB>
-34742.6902804513

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
794

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11PYzFbY0hdW2NIXW5uMS1jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
37.732446

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,50870929-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
226

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.33163507615262

> <r_i_glide_ligand_efficiency>
-0.333265403046105

> <r_i_glide_ligand_efficiency_sa>
-0.974473948993901

> <r_i_glide_ligand_efficiency_ln>
-1.97484719200355

> <r_i_glide_gscore>
-8.33163507615262

> <r_i_glide_evdw>
-41.4643440246582

> <r_i_glide_ecoul>
-1.63752329349518

> <r_i_glide_energy>
-43.1018673181534

> <r_i_glide_einternal>
3.3693106174469

> <r_i_glide_emodel>
-62.140251760341

> <i_i_glide_confnum>
23

> <i_i_glide_posenum>
332

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
50870929

> <s_rge_R1_s_m_title>
50870929

> <s_rge_R1_s_m_entry_id>
16139

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.127

> <s_rge_R1_s_m_smiles>
[*]n1nccc1OC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
66

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
127

> <r_rge_R1_r_sd_MW>
98.1032

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
37.91

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.3288

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
COc1ccn[nH]1

> <i_rge_R1_i_sd_canvasUID>
75

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
COc1ccn[nH]1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
75887034db689ec94fd2d1ab1d6f2ebd2d8f799df1c337aa0d027945

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-39.9909400368706

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.16125742768418

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.40233215665648

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0382009167616388

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.69708201191

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
31.6874642684652

> <r_psp_MMGBSA_dG_Bind_vdW>
-49.1841961055543

> <r_psp_Lig_Strain_Energy>
6.33576753480202

> <r_psp_Lig_Strain_Coulomb>
0.654046263023076

> <r_psp_Lig_Strain_Covalent>
4.40253302477042

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0858257478677982

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.245797600237836

> <r_psp_Lig_Strain_vdW>
1.61081159511419

> <r_psp_Ligand_Energy>
26.4919205624909

> <r_psp_Ligand_Coulomb>
2.06897515077601

> <r_psp_Ligand_Covalent>
27.1940683524806

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.12898031686339

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.7257570146652

> <r_psp_Ligand_vdW>
11.0836143907628

> <r_psp_Complex_Energy>
-34108.7500602082

> <r_psp_Complex_Coulomb>
-26463.0080962199

> <r_psp_Complex_Covalent>
4422.00292633055

> <r_psp_Complex_Hbond>
-550.135805999943

> <r_psp_Complex_Lipo>
-2172.35069466625

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.59007310879

> <r_psp_Complex_vdW>
-4061.41578255628

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-46.3267075716212

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.81530369074972

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0382009167614115

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.6112562640374

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
31.9332618687049

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.7950077006731

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.59963760147482

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.39945640221224

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.47905122050373

> <r_i_glide_lipo>
-4.56290705951433

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.11044956643927

> <r_i_glide_erotb>
0.660567245058171

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1344

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   338.408

> <r_qp_dipole>
     6.624

> <r_qp_SASA>
   647.657

> <r_qp_FOSA>
   329.251

> <r_qp_FISA>
    68.211

> <r_qp_PISA>
   250.194

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1122.334

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0391005

> <r_qp_ACxDN^.5/SA>
   0.0076425

> <r_qp_glob>
   0.8064330

> <r_qp_QPpolrz>
    39.225

> <r_qp_QPlogPC16>
    11.328

> <r_qp_QPlogPoct>
    17.905

> <r_qp_QPlogPw>
     9.159

> <r_qp_QPlogPo/w>
     4.473

> <r_qp_QPlogS>
    -6.130

> <r_qp_CIQPlogS>
    -5.393

> <r_qp_QPlogHERG>
    -5.857

> <r_qp_QPPCaco>
  2233.835

> <r_qp_QPlogBB>
    -0.317

> <r_qp_QPPMDCK>
  1179.323

> <r_qp_QPlogKp>
    -1.607

> <r_qp_IP(eV)>
     8.510

> <r_qp_EA(eV)>
     0.694

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.774

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    71.633

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0061965427972943

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,53752591
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
   -3.3623   -1.7656   -0.0107 C   0  0  0  0  0  0
   -2.2910   -0.8659   -0.0488 C   0  0  0  0  0  0
   -0.9379   -1.2989   -0.1430 C   0  0  0  0  0  0
   -0.6697   -2.6770   -0.1985 C   0  0  0  0  0  0
   -1.7357   -3.5740   -0.1588 C   0  0  0  0  0  0
   -3.0507   -3.1247   -0.0675 C   0  0  0  0  0  0
   -0.1374   -0.1086   -0.1607 C   0  0  0  0  0  0
   -0.9731    1.0068   -0.0662 C   0  0  0  0  0  0
   -2.2633    0.5134   -0.0028 N   0  0  0  0  0  0
   -0.6352    2.4163    0.0110 C   0  0  0  0  0  0
   -1.6850    3.2619   -0.0306 N   0  0  0  0  0  0
    0.5332    2.7907    0.1216 O   0  0  0  0  0  0
   -1.6067    4.7234    0.0222 C   0  0  0  0  0  0
   -1.0019    5.3914   -1.2418 C   0  0  0  0  0  0
   -0.9851    6.9316   -1.1801 C   0  0  0  0  0  0
   -2.3581    7.5164   -0.8122 C   0  0  0  0  0  0
   -2.8793    6.9228    0.5063 C   0  0  0  0  0  0
   -2.9334    5.3827    0.4710 C   0  0  0  0  0  0
   -4.3874   -1.4330    0.0615 H   0  0  0  0  0  0
    0.3451   -3.0398   -0.2719 H   0  0  0  0  0  0
   -1.5394   -4.6354   -0.2006 H   0  0  0  0  0  0
   -3.8518   -3.8490   -0.0395 H   0  0  0  0  0  0
   -3.0615    1.1261    0.0786 H   0  0  0  0  0  0
   -2.6006    2.8789   -0.2123 H   0  0  0  0  0  0
   -0.9093    4.9617    0.8298 H   0  0  0  0  0  0
    0.0138    5.0331   -1.4144 H   0  0  0  0  0  0
   -1.5915    5.0970   -2.1114 H   0  0  0  0  0  0
   -0.2467    7.2538   -0.4442 H   0  0  0  0  0  0
   -0.6540    7.3369   -2.1371 H   0  0  0  0  0  0
   -2.2908    8.6021   -0.7309 H   0  0  0  0  0  0
   -3.0706    7.3132   -1.6134 H   0  0  0  0  0  0
   -2.2342    7.2428    1.3261 H   0  0  0  0  0  0
   -3.8696    7.3226    0.7276 H   0  0  0  0  0  0
   -3.7239    5.0935   -0.2235 H   0  0  0  0  0  0
   -3.2246    5.0112    1.4548 H   0  0  0  0  0  0
    2.8765   -1.0727    3.1490 C   0  0  0  0  0  0
    1.7346   -1.0456    2.1190 C   0  0  0  0  0  0
    2.1375   -0.5054    0.7524 C   0  0  0  0  0  0
    3.3686   -0.3588    0.3147 N   0  0  0  0  0  0
    3.3005    0.1662   -0.9740 N   0  0  0  0  0  0
    2.0302    0.3018   -1.2561 C   0  0  0  0  0  0
    1.2373   -0.1105   -0.2141 N   0  0  0  0  0  0
    2.5254   -1.4467    4.1109 H   0  0  0  0  0  0
    3.2867   -0.0750    3.3099 H   0  0  0  0  0  0
    3.6923   -1.7180    2.8212 H   0  0  0  0  0  0
    1.3333   -2.0538    2.0140 H   0  0  0  0  0  0
    0.9199   -0.4468    2.5286 H   0  0  0  0  0  0
    1.5940    0.6822   -2.1682 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 46  1  0  0  0
 37 47  1  0  0  0
 38 42  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 40 41  2  0  0  0
 41 42  1  0  0  0
 41 48  1  0  0  0
M  END
> <s_m_entry_id>
7625

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34120.0901266556

> <r_psp_Prime_Solv_GB>
-5195.65932732714

> <r_psp_Prime_Coulomb>
-26459.736778176

> <r_psp_Prime_vdW>
-4065.58675500935

> <r_psp_Prime_Covalent>
4421.32107580919

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2174.07769471025

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.098113254452

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.933767739176

> <r_psp_Prime_Bond_SGB>
49970.0629831898

> <r_psp_Prime_Angle_Covalent>
2226.08818971217

> <r_psp_Prime_Angle_SGB>
-21652.0002761591

> <r_psp_Prime_Torsion_Covalent>
1727.29911835784

> <r_psp_Prime_NB14_LJ>
4236.77243709678

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25588.4598993065

> <r_psp_Prime_NB14_SGB>
-15631.8886421808

> <r_psp_Prime_NBShort_LJ>
-7887.06620614758

> <r_psp_Prime_NBShort_Lipo>
-2174.07769471025

> <r_psp_Prime_NBShort_Elec>
-53070.005835535

> <r_psp_Prime_NBShort_SGB>
18025.2596869497

> <r_psp_Prime_NBLong_LJ>
-415.292985958551

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1021.80915805245

> <r_psp_Prime_NBLong_SGB>
-1166.66078302518

> <r_psp_Prime_Self_SGB>
-34740.4322961016

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
549

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11bQ0gyXWMxbm5bY0hdbjEtYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0001

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0001

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
33.154673

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,53752591-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
229

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-7.99365226207097

> <r_i_glide_ligand_efficiency>
-0.319746090482839

> <r_i_glide_ligand_efficiency_sa>
-0.934943239292881

> <r_i_glide_ligand_efficiency_ln>
-1.89473513653858

> <r_i_glide_gscore>
-7.99365226207097

> <r_i_glide_evdw>
-43.2933921813965

> <r_i_glide_ecoul>
-0.320668369531631

> <r_i_glide_energy>
-43.6140605509281

> <r_i_glide_einternal>
1.55828714370728

> <r_i_glide_emodel>
-63.5681022256959

> <i_i_glide_confnum>
62

> <i_i_glide_posenum>
216

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
53752591

> <s_rge_R1_s_m_title>
53752591

> <s_rge_R1_s_m_entry_id>
16142

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.128

> <s_rge_R1_s_m_smiles>
[*]n1cnnc1CC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
67

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
128

> <r_rge_R1_r_sd_MW>
97.1185

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
41.57

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.1667

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CCc1nnc[nH]1

> <i_rge_R1_i_sd_canvasUID>
76

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CCc1nnc[nH]1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
1e755868df803a1eb445c5f33a0b095c90e6abc4ad1f0cdc03f2448a

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-39.2639544518534

> <r_psp_MMGBSA_dG_Bind_Coulomb>
3.96108687560263

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.51234391137041

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.000508171271349056

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.0848682907249

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
24.6862933533303

> <r_psp_MMGBSA_dG_Bind_vdW>
-51.3383021300642

> <r_psp_Lig_Strain_Energy>
6.38951030247216

> <r_psp_Lig_Strain_Coulomb>
-2.63986414445964

> <r_psp_Lig_Strain_Covalent>
5.51254477948206

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0789479524866423

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.898409348451082

> <r_psp_Lig_Strain_vdW>
2.69736827148534

> <r_psp_Ligand_Energy>
14.4248685300401

> <r_psp_Ligand_Coulomb>
-4.78205110863946

> <r_psp_Ligand_Covalent>
25.4022060764056

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.46819408204994

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-13.793840317876

> <r_psp_Ligand_vdW>
9.06674796219987

> <r_psp_Complex_Energy>
-34120.0901266556

> <r_psp_Complex_Coulomb>
-26459.736778176

> <r_psp_Complex_Covalent>
4421.32107580919

> <r_psp_Complex_Hbond>
-550.098113254452

> <r_psp_Complex_Lipo>
-2174.07769471025

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5195.65932732714

> <r_psp_Complex_vdW>
-4065.58675500935

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-45.6534647542721

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
6.60095102002379

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.000508171271121682

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.0059203382334

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
23.7878840048807

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-54.0356704015544

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.57055817807413

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.3558372671112

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.30673385085468

> <r_i_glide_lipo>
-3.34236383748111

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-3.10250515062439

> <r_i_glide_erotb>
0.6639865905341

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1854

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   337.424

> <r_qp_dipole>
    14.460

> <r_qp_SASA>
   654.006

> <r_qp_FOSA>
   352.196

> <r_qp_FISA>
   105.441

> <r_qp_PISA>
   196.369

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1135.896

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.1840778

> <r_qp_ACxDN^.5/SA>
   0.0097307

> <r_qp_glob>
   0.8050240

> <r_qp_QPpolrz>
    39.254

> <r_qp_QPlogPC16>
    11.344

> <r_qp_QPlogPoct>
    20.538

> <r_qp_QPlogPw>
    10.046

> <r_qp_QPlogPo/w>
     3.846

> <r_qp_QPlogS>
    -5.936

> <r_qp_CIQPlogS>
    -5.012

> <r_qp_QPlogHERG>
    -5.623

> <r_qp_QPPCaco>
   990.832

> <r_qp_QPlogBB>
    -0.702

> <r_qp_QPPMDCK>
   489.809

> <r_qp_QPlogKp>
    -2.483

> <r_qp_IP(eV)>
     9.046

> <r_qp_EA(eV)>
     1.171

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.637

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    79.583

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0012872641525117

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,53752591
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
   -3.3040   -1.6867    0.2301 C   0  0  0  0  0  0
   -2.2360   -0.7936    0.0889 C   0  0  0  0  0  0
   -0.8813   -1.2229   -0.0025 C   0  0  0  0  0  0
   -0.6167   -2.6035    0.0594 C   0  0  0  0  0  0
   -1.6771   -3.4964    0.2016 C   0  0  0  0  0  0
   -2.9907   -3.0444    0.2844 C   0  0  0  0  0  0
   -0.0591   -0.0434   -0.1405 C   0  0  0  0  0  0
   -0.9285    1.0590   -0.1201 C   0  0  0  0  0  0
   -2.2153    0.5775    0.0040 N   0  0  0  0  0  0
   -0.6433    2.4652   -0.3214 C   0  0  0  0  0  0
   -1.5347    3.3076    0.2397 N   0  0  0  0  0  0
    0.3442    2.8393   -0.9556 O   0  0  0  0  0  0
   -1.4987    4.7693    0.1604 C   0  0  0  0  0  0
   -1.7850    5.3549   -1.2487 C   0  0  0  0  0  0
   -1.7939    6.8958   -1.2888 C   0  0  0  0  0  0
   -2.7041    7.5028   -0.2090 C   0  0  0  0  0  0
   -2.3211    6.9952    1.1903 C   0  0  0  0  0  0
   -2.3261    5.4560    1.2740 C   0  0  0  0  0  0
   -4.3280   -1.3494    0.2954 H   0  0  0  0  0  0
    0.3951   -2.9761   -0.0015 H   0  0  0  0  0  0
   -1.4767   -4.5569    0.2485 H   0  0  0  0  0  0
   -3.7882   -3.7647    0.3938 H   0  0  0  0  0  0
   -3.0148    1.1938    0.0130 H   0  0  0  0  0  0
   -2.3389    2.9121    0.7037 H   0  0  0  0  0  0
   -0.4675    5.0580    0.3802 H   0  0  0  0  0  0
   -1.0561    4.9864   -1.9715 H   0  0  0  0  0  0
   -2.7635    5.0052   -1.5815 H   0  0  0  0  0  0
   -0.7764    7.2653   -1.1522 H   0  0  0  0  0  0
   -2.1092    7.2383   -2.2752 H   0  0  0  0  0  0
   -2.6422    8.5912   -0.2392 H   0  0  0  0  0  0
   -3.7442    7.2492   -0.4200 H   0  0  0  0  0  0
   -1.3288    7.3673    1.4503 H   0  0  0  0  0  0
   -3.0033    7.4090    1.9340 H   0  0  0  0  0  0
   -3.3625    5.1223    1.1997 H   0  0  0  0  0  0
   -1.9642    5.1485    2.2564 H   0  0  0  0  0  0
    4.5958    2.7293    0.3048 C   0  0  0  0  0  0
    4.6710    1.1971    0.4014 C   0  0  0  0  0  0
    3.3808    0.5144   -0.0091 C   0  0  0  0  0  0
    3.3144   -0.5935   -0.8031 N   0  0  0  0  0  0
    2.0447   -0.9600   -0.9676 N   0  0  0  0  0  0
    1.4069   -0.0480   -0.2586 C   0  0  0  0  0  0
    2.1687    0.8520    0.3545 N   0  0  0  0  0  0
    4.0936   -1.0805   -1.2222 H   0  0  0  0  0  0
    5.5408    3.1861    0.5996 H   0  0  0  0  0  0
    3.8164    3.1324    0.9529 H   0  0  0  0  0  0
    4.3756    3.0495   -0.7145 H   0  0  0  0  0  0
    5.5016    0.8488   -0.2142 H   0  0  0  0  0  0
    4.9262    0.9181    1.4243 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 46  1  0  0  0
 37 47  1  0  0  0
 37 48  1  0  0  0
 37 38  1  0  0  0
 38 42  2  0  0  0
 38 39  1  0  0  0
 39 43  1  0  0  0
 39 40  1  0  0  0
 40 41  2  0  0  0
 41 42  1  0  0  0
M  END
> <s_m_entry_id>
7469

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34122.2189601981

> <r_psp_Prime_Solv_GB>
-5182.49646534894

> <r_psp_Prime_Coulomb>
-26475.5552817799

> <r_psp_Prime_vdW>
-4063.1869817223

> <r_psp_Prime_Covalent>
4421.59668476065

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.89184614456

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.432535975549

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.883092462018

> <r_psp_Prime_Bond_SGB>
49970.6085835093

> <r_psp_Prime_Angle_Covalent>
2225.03218603136

> <r_psp_Prime_Angle_SGB>
-21652.508496524

> <r_psp_Prime_Torsion_Covalent>
1728.68140626727

> <r_psp_Prime_NB14_LJ>
4237.06534110859

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25569.9055316738

> <r_psp_Prime_NB14_SGB>
-15625.5626893114

> <r_psp_Prime_NBShort_LJ>
-7885.4458954005

> <r_psp_Prime_NBShort_Lipo>
-2175.89184614456

> <r_psp_Prime_NBShort_Elec>
-53063.266264215

> <r_psp_Prime_NBShort_SGB>
18026.3776803652

> <r_psp_Prime_NBLong_LJ>
-414.806427430386

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.80545076135

> <r_psp_Prime_NBLong_SGB>
-1159.34161583309

> <r_psp_Prime_Self_SGB>
-34742.0699275549

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
393

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11bQ0gyXWMxW25IXW5jKG4xKS1jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0006

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0006

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
36.900465

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,53752591-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
228

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.67303329632058

> <r_i_glide_ligand_efficiency>
-0.346921331852823

> <r_i_glide_ligand_efficiency_sa>
-1.01440412701367

> <r_i_glide_ligand_efficiency_ln>
-2.05576880106243

> <r_i_glide_gscore>
-8.67303329632058

> <r_i_glide_evdw>
-42.4126358032227

> <r_i_glide_ecoul>
-2.44467997550964

> <r_i_glide_energy>
-44.8573157787323

> <r_i_glide_einternal>
2.32979416847229

> <r_i_glide_emodel>
-64.4607408535

> <i_i_glide_confnum>
47

> <i_i_glide_posenum>
131

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
53752591

> <s_rge_R1_s_m_title>
53752591

> <s_rge_R1_s_m_entry_id>
16141

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.128

> <s_rge_R1_s_m_smiles>
[*]c1nnc([nH]1)CC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
67

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
128

> <r_rge_R1_r_sd_MW>
97.1185

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
41.57

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.1667

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CCc1nnc[nH]1

> <i_rge_R1_i_sd_canvasUID>
76

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CCc1nnc[nH]1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
1b963c515c613dbc1e401502ba87beb435f8f987667b204982b58e20

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-41.3453600382927

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.42700682394207

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.07775042475805

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.334930892367879

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.7462060473385

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
36.7649242870284

> <r_psp_MMGBSA_dG_Bind_vdW>
-50.6798909863469

> <r_psp_Lig_Strain_Energy>
3.52661880597829

> <r_psp_Lig_Strain_Coulomb>
0.896345880046347

> <r_psp_Lig_Strain_Covalent>
3.07795129287079

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.00406881150774052

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.571165685122452

> <r_psp_Lig_Strain_vdW>
0.119418506675871

> <r_psp_Ligand_Energy>
14.3774405739691

> <r_psp_Ligand_Coulomb>
-10.2124610129218

> <r_psp_Ligand_Covalent>
28.1124085144854

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.62100775974501

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.7096092733832

> <r_psp_Ligand_vdW>
10.8081101055336

> <r_psp_Complex_Energy>
-34122.2189601981

> <r_psp_Complex_Coulomb>
-26475.5552817799

> <r_psp_Complex_Covalent>
4421.59668476065

> <r_psp_Complex_Hbond>
-550.432535975549

> <r_psp_Complex_Lipo>
-2175.89184614456

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5182.49646534894

> <r_psp_Complex_vdW>
-4063.1869817223

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-44.8719788442249

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-7.32335270402837

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.334930892367652

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.7502748588413

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
37.3360899721529

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.7993094930271

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.65381440153171

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.48072160229756

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.80008934953291

> <r_i_glide_lipo>
-4.06048442352432

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.78920167684277

> <r_i_glide_erotb>
0.6639865905341

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
753

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   337.424

> <r_qp_dipole>
     2.663

> <r_qp_SASA>
   645.543

> <r_qp_FOSA>
   362.777

> <r_qp_FISA>
    98.057

> <r_qp_PISA>
   184.709

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1131.526

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0062676

> <r_qp_ACxDN^.5/SA>
   0.0134155

> <r_qp_glob>
   0.8134856

> <r_qp_QPpolrz>
    38.967

> <r_qp_QPlogPC16>
    11.392

> <r_qp_QPlogPoct>
    19.701

> <r_qp_QPlogPw>
    11.853

> <r_qp_QPlogPo/w>
     3.475

> <r_qp_QPlogS>
    -5.480

> <r_qp_CIQPlogS>
    -4.741

> <r_qp_QPlogHERG>
    -5.431

> <r_qp_QPPCaco>
  1164.203

> <r_qp_QPlogBB>
    -0.605

> <r_qp_QPPMDCK>
   583.068

> <r_qp_QPlogKp>
    -2.388

> <r_qp_IP(eV)>
     8.203

> <r_qp_EA(eV)>
     0.331

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.465

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    87.389

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00457249178469605

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,53841667
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
   -3.4483   -1.4046    0.1704 C   0  0  0  0  0  0
   -2.2937   -0.6145    0.1430 C   0  0  0  0  0  0
   -0.9898   -1.1745    0.0212 C   0  0  0  0  0  0
   -0.8612   -2.5693   -0.0824 C   0  0  0  0  0  0
   -2.0102   -3.3579   -0.0589 C   0  0  0  0  0  0
   -3.2734   -2.7849    0.0656 C   0  0  0  0  0  0
   -0.0614   -0.0797    0.0521 C   0  0  0  0  0  0
   -0.8008    1.1049    0.1112 C   0  0  0  0  0  0
   -2.1282    0.7517    0.2190 N   0  0  0  0  0  0
   -0.3623    2.4781    0.1910 C   0  0  0  0  0  0
    0.9001    2.6830   -0.2288 N   0  0  0  0  0  0
   -1.1069    3.3719    0.5989 O   0  0  0  0  0  0
    1.6202    3.9559   -0.2068 C   0  0  0  0  0  0
    1.9725    4.4768    1.2125 C   0  0  0  0  0  0
    2.7847    5.7868    1.2076 C   0  0  0  0  0  0
    4.0183    5.7055    0.2943 C   0  0  0  0  0  0
    3.6273    5.2965   -1.1349 C   0  0  0  0  0  0
    2.8347    3.9750   -1.1662 C   0  0  0  0  0  0
   -4.4344   -0.9741    0.2654 H   0  0  0  0  0  0
    0.1125   -3.0280   -0.1716 H   0  0  0  0  0  0
   -1.9195   -4.4316   -0.1354 H   0  0  0  0  0  0
   -4.1415   -3.4278    0.0817 H   0  0  0  0  0  0
   -2.8551    1.4460    0.3180 H   0  0  0  0  0  0
    1.4436    1.8733   -0.4917 H   0  0  0  0  0  0
    0.9372    4.7001   -0.6250 H   0  0  0  0  0  0
    1.0661    4.6241    1.8012 H   0  0  0  0  0  0
    2.5633    3.7174    1.7280 H   0  0  0  0  0  0
    2.1441    6.6060    0.8769 H   0  0  0  0  0  0
    3.0919    6.0358    2.2243 H   0  0  0  0  0  0
    4.5328    6.6671    0.2784 H   0  0  0  0  0  0
    4.7294    4.9846    0.7011 H   0  0  0  0  0  0
    3.0267    6.0881   -1.5859 H   0  0  0  0  0  0
    4.5216    5.2067   -1.7529 H   0  0  0  0  0  0
    3.5177    3.1707   -0.8865 H   0  0  0  0  0  0
    2.5111    3.7732   -2.1885 H   0  0  0  0  0  0
    0.9506   -1.7628    2.7149 O   0  0  0  0  0  0
    1.9013   -1.3921    2.0297 C   0  0  0  0  0  0
    1.9965   -0.0848    1.2245 C   0  0  2  0  0  0
    1.3042   -0.1957   -0.0272 O   0  0  0  0  0  0
    3.4776    0.0638    0.9228 C   0  0  0  0  0  0
    3.9862   -1.3670    0.9097 C   0  0  0  0  0  0
    3.0566   -2.0448    1.8035 N   0  0  0  0  0  0
    1.6223    0.7721    1.7891 H   0  0  0  0  0  0
    3.6920    0.5961   -0.0050 H   0  0  0  0  0  0
    3.9604    0.6231    1.7268 H   0  0  0  0  0  0
    3.9445   -1.8185   -0.0831 H   0  0  0  0  0  0
    5.0090   -1.4332    1.2827 H   0  0  0  0  0  0
    3.2218   -2.9882    2.1233 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  2  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 43  1  0  0  0
 40 41  1  0  0  0
 40 44  1  0  0  0
 40 45  1  0  0  0
 41 42  1  0  0  0
 41 46  1  0  0  0
 41 47  1  0  0  0
 42 48  1  0  0  0
M  END
> <s_m_entry_id>
7095

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34118.334488857

> <r_psp_Prime_Solv_GB>
-5189.79432007837

> <r_psp_Prime_Coulomb>
-26464.3178567489

> <r_psp_Prime_vdW>
-4063.74254615486

> <r_psp_Prime_Covalent>
4419.84536526158

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.86944423733

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.203152911546

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.226450458588

> <r_psp_Prime_Bond_SGB>
49995.816794919

> <r_psp_Prime_Angle_Covalent>
2224.75154613916

> <r_psp_Prime_Angle_SGB>
-21662.6214453342

> <r_psp_Prime_Torsion_Covalent>
1727.86736866383

> <r_psp_Prime_NB14_LJ>
4237.53951684536

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25574.1001377916

> <r_psp_Prime_NB14_SGB>
-15629.1649827981

> <r_psp_Prime_NBShort_LJ>
-7886.59016993723

> <r_psp_Prime_NBShort_Lipo>
-2173.86944423733

> <r_psp_Prime_NBShort_Elec>
-53054.9028019665

> <r_psp_Prime_NBShort_SGB>
18030.8420841991

> <r_psp_Prime_NBLong_LJ>
-414.691893062992

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.48480742602

> <r_psp_Prime_NBLong_SGB>
-1166.86432640999

> <r_psp_Prime_Self_SGB>
-34757.8024446542

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
19

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE9bQ0BASF0oQzM9TylbQ0gyXVtDSDJdW05IXTMpYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.705299

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,53841667-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
231

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.5648785628531

> <r_i_glide_ligand_efficiency>
-0.342595142514124

> <r_i_glide_ligand_efficiency_sa>
-1.00175427266202

> <r_i_glide_ligand_efficiency_ln>
-2.03013288809482

> <r_i_glide_gscore>
-8.5648785628531

> <r_i_glide_evdw>
-48.6581993103027

> <r_i_glide_ecoul>
-1.20671880245209

> <r_i_glide_energy>
-49.8649181127548

> <r_i_glide_einternal>
2.80162763595581

> <r_i_glide_emodel>
-73.8759692017366

> <i_i_glide_confnum>
23

> <i_i_glide_posenum>
340

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
53841667

> <s_rge_R1_s_m_title>
53841667

> <s_rge_R1_s_m_entry_id>
16143

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.129

> <s_rge_R1_s_m_smiles>
[*]OC(C1=O)CCN1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
68

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
129

> <r_rge_R1_r_sd_MW>
101.1039

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
49.33

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-1.2818

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
O=C1C(O)CCN1

> <i_rge_R1_i_sd_canvasUID>
77

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
O=C1C(O)CCN1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
51583032c573f2f9dc077aff0e8cbb525c9b74e73a781c55942063d3

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-44.6434600441935

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-7.66128598195064

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.1386675926351

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.105547828365047

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.883846650097

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
34.4764823030782

> <r_psp_MMGBSA_dG_Bind_vdW>
-50.607929479409

> <r_psp_Lig_Strain_Energy>
2.35257655245297

> <r_psp_Lig_Strain_Coulomb>
-0.986165971573065

> <r_psp_Lig_Strain_Covalent>
1.13886846074628

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
4.30296633004978e-005

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.695029415248001

> <r_psp_Lig_Strain_vdW>
1.50480161836849

> <r_psp_Ligand_Energy>
21.5600119210383

> <r_psp_Ligand_Coulomb>
2.25924317606836

> <r_psp_Ligand_Covalent>
28.3001718475357

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.46096524975202

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-17.7190220188552

> <r_psp_Ligand_vdW>
10.1805841660415

> <r_psp_Complex_Energy>
-34118.334488857

> <r_psp_Complex_Coulomb>
-26464.3178567489

> <r_psp_Complex_Covalent>
4419.84536526158

> <r_psp_Complex_Hbond>
-550.203152911546

> <r_psp_Complex_Lipo>
-2173.86944423733

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.79432007837

> <r_psp_Complex_vdW>
-4063.74254615486

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-46.9960365965962

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.67512001041905

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.10554782836482

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.8838896797552

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
33.7814528878325

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-52.1127310977818

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.78573840176774

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.67860760265161

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.581837887013

> <r_i_glide_lipo>
-4.44975797209696

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.31409082426185

> <r_i_glide_erotb>
0.812888019388662

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
951

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
1

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   341.409

> <r_qp_dipole>
     6.332

> <r_qp_SASA>
   585.099

> <r_qp_FOSA>
   301.005

> <r_qp_FISA>
   117.807

> <r_qp_PISA>
   166.288

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1070.105

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.750

> <r_qp_dip^2/V>
   0.0374728

> <r_qp_ACxDN^.5/SA>
   0.0170215

> <r_qp_glob>
   0.8647414

> <r_qp_QPpolrz>
    35.691

> <r_qp_QPlogPC16>
    10.895

> <r_qp_QPlogPoct>
    19.589

> <r_qp_QPlogPw>
    14.554

> <r_qp_QPlogPo/w>
     2.085

> <r_qp_QPlogS>
    -3.102

> <r_qp_CIQPlogS>
    -3.729

> <r_qp_QPlogHERG>
    -3.139

> <r_qp_QPPCaco>
   425.869

> <r_qp_QPlogBB>
    -0.728

> <r_qp_QPPMDCK>
   365.829

> <r_qp_QPlogKp>
    -2.721

> <r_qp_IP(eV)>
     8.309

> <r_qp_EA(eV)>
     0.454

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
    -0.121

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    86.215

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
    31.339

> <r_qp_PSA>
    96.896

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.512942471606076

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,53841667
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
   -3.3009   -1.4301    0.1941 C   0  0  0  0  0  0
   -2.1731   -0.6081    0.0922 C   0  0  0  0  0  0
   -0.8471   -1.1282    0.0858 C   0  0  0  0  0  0
   -0.6704   -2.5199    0.1805 C   0  0  0  0  0  0
   -1.7923   -3.3402    0.2847 C   0  0  0  0  0  0
   -3.0770   -2.8037    0.2914 C   0  0  0  0  0  0
    0.0412   -0.0032   -0.0442 C   0  0  0  0  0  0
   -0.7425    1.1616   -0.0678 C   0  0  0  0  0  0
   -2.0599    0.7600   -0.0261 N   0  0  0  0  0  0
   -0.3824    2.5529   -0.2365 C   0  0  0  0  0  0
    0.8910    2.8430    0.0870 N   0  0  0  0  0  0
   -1.2002    3.3889   -0.6265 O   0  0  0  0  0  0
    1.5441    4.1444   -0.0476 C   0  0  0  0  0  0
    2.8402    4.2494    0.7918 C   0  0  0  0  0  0
    3.5709    5.5975    0.6370 C   0  0  0  0  0  0
    3.8129    5.9602   -0.8368 C   0  0  0  0  0  0
    2.4975    5.9605   -1.6315 C   0  0  0  0  0  0
    1.7403    4.6234   -1.5113 C   0  0  0  0  0  0
   -4.3035   -1.0286    0.1961 H   0  0  0  0  0  0
    0.3186   -2.9537    0.1691 H   0  0  0  0  0  0
   -1.6638   -4.4103    0.3581 H   0  0  0  0  0  0
   -3.9234   -3.4704    0.3698 H   0  0  0  0  0  0
   -2.8167    1.4274   -0.0679 H   0  0  0  0  0  0
    1.4954    2.0741    0.3375 H   0  0  0  0  0  0
    0.8695    4.8742    0.4073 H   0  0  0  0  0  0
    2.6225    4.0759    1.8468 H   0  0  0  0  0  0
    3.5274    3.4619    0.4771 H   0  0  0  0  0  0
    2.9817    6.3842    1.1109 H   0  0  0  0  0  0
    4.5208    5.5675    1.1723 H   0  0  0  0  0  0
    4.2895    6.9386   -0.9059 H   0  0  0  0  0  0
    4.5101    5.2476   -1.2807 H   0  0  0  0  0  0
    1.8592    6.7694   -1.2729 H   0  0  0  0  0  0
    2.6986    6.1781   -2.6810 H   0  0  0  0  0  0
    2.3092    3.8666   -2.0542 H   0  0  0  0  0  0
    0.7776    4.7157   -2.0156 H   0  0  0  0  0  0
    1.7535    0.4498   -2.3586 O   0  0  0  0  0  0
    2.1522    0.1219   -1.2393 C   0  0  0  0  0  0
    3.6178   -0.0189   -0.8128 C   0  0  2  0  0  0
    4.4052   -0.5526   -1.8602 O   0  0  0  0  0  0
    3.5829   -0.8537    0.4499 C   0  0  0  0  0  0
    2.2022   -0.5896    1.0189 C   0  0  0  0  0  0
    1.4169   -0.1352   -0.1285 N   0  0  0  0  0  0
    3.9719    0.9861   -0.5761 H   0  0  0  0  0  0
    4.2640   -0.0206   -2.6471 H   0  0  0  0  0  0
    3.6742   -1.9138    0.2042 H   0  0  0  0  0  0
    4.3809   -0.6136    1.1530 H   0  0  0  0  0  0
    1.7819   -1.4982    1.4515 H   0  0  0  0  0  0
    2.2057    0.1733    1.7985 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  2  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 43  1  0  0  0
 39 44  1  0  0  0
 40 41  1  0  0  0
 40 45  1  0  0  0
 40 46  1  0  0  0
 41 42  1  0  0  0
 41 47  1  0  0  0
 41 48  1  0  0  0
M  END
> <s_m_entry_id>
7096

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34090.8215479422

> <r_psp_Prime_Solv_GB>
-5186.44623921717

> <r_psp_Prime_Coulomb>
-26446.5596784823

> <r_psp_Prime_vdW>
-4062.51232192884

> <r_psp_Prime_Covalent>
4424.1303493681

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2172.44366638577

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.737457308672

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.870884313068

> <r_psp_Prime_Bond_SGB>
49983.447634738

> <r_psp_Prime_Angle_Covalent>
2223.00549470304

> <r_psp_Prime_Angle_SGB>
-21645.2439775943

> <r_psp_Prime_Torsion_Covalent>
1733.25397035199

> <r_psp_Prime_NB14_LJ>
4237.73986247724

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25646.460064359

> <r_psp_Prime_NB14_SGB>
-15645.577104955

> <r_psp_Prime_NBShort_LJ>
-7885.12128108161

> <r_psp_Prime_NBShort_Lipo>
-2172.44366638577

> <r_psp_Prime_NBShort_Elec>
-53108.0321545935

> <r_psp_Prime_NBShort_SGB>
18033.73447736

> <r_psp_Prime_NBLong_LJ>
-415.130903324469

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1015.01241175221

> <r_psp_Prime_NBLong_SGB>
-1161.06587067175

> <r_psp_Prime_Self_SGB>
-34751.7413980942

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
20

> <i_lp_mmshare_version>
53156

> <s_epik_input>
Tz1DMVtDQEhdKFtPSF0pW0NIMl1bQ0gyXU4xYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
36.427086

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,53841667-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
232

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-9.15580999349866

> <r_i_glide_ligand_efficiency>
-0.366232399739946

> <r_i_glide_ligand_efficiency_sa>
-1.07087003199887

> <r_i_glide_ligand_efficiency_ln>
-2.17020134594378

> <r_i_glide_gscore>
-9.15580999349866

> <r_i_glide_evdw>
-46.8620452880859

> <r_i_glide_ecoul>
-5.13478899002075

> <r_i_glide_energy>
-51.9968342781067

> <r_i_glide_einternal>
4.86858367919922

> <r_i_glide_emodel>
-73.5932235740241

> <i_i_glide_confnum>
42

> <i_i_glide_posenum>
247

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
53841667

> <s_rge_R1_s_m_title>
53841667

> <s_rge_R1_s_m_entry_id>
16144

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.129

> <s_rge_R1_s_m_smiles>
[*]N1CCC(C1=O)O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
68

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
129

> <r_rge_R1_r_sd_MW>
101.1039

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
49.33

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-1.2818

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
O=C1C(O)CCN1

> <i_rge_R1_i_sd_canvasUID>
77

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
O=C1C(O)CCN1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
cc05135c1cd8c1867e7a759df114874cbeb21127c65fc02f23e8d9e6

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-44.9348444523348

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-12.8811214084017

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.84330334280548

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.639852225490813

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.6396811741533

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
32.6292360533753

> <r_psp_MMGBSA_dG_Bind_vdW>
-49.2467290403733

> <r_psp_Lig_Strain_Energy>
6.7460494199122

> <r_psp_Lig_Strain_Coulomb>
0.790122633060562

> <r_psp_Lig_Strain_Covalent>
5.84350421091978

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0575056327374781

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.528970351739446

> <r_psp_Lig_Strain_vdW>
0.583887294933843

> <r_psp_Ligand_Energy>
49.3643372438956

> <r_psp_Ligand_Coulomb>
25.2372568690713

> <r_psp_Ligand_Covalent>
27.8805202038867

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.27935287413345

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.5236949079552

> <r_psp_Ligand_vdW>
10.0496079530262

> <r_psp_Complex_Energy>
-34090.8215479422

> <r_psp_Complex_Coulomb>
-26446.5596784823

> <r_psp_Complex_Covalent>
4424.1303493681

> <r_psp_Complex_Hbond>
-550.737457308672

> <r_psp_Complex_Lipo>
-2172.44366638577

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5186.44623921717

> <r_psp_Complex_vdW>
-4062.51232192884

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-51.6808938721952

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-13.6712440415031

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.639852225490586

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.6971868068858

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
33.1582064051163

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.8306163353118

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.79739377809339

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.69609066714009

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.6509047238286

> <r_i_glide_lipo>
-3.72591903427951

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.96688076182267

> <r_i_glide_erotb>
0.65031041551093

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
195

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   341.409

> <r_qp_dipole>
     6.129

> <r_qp_SASA>
   587.451

> <r_qp_FOSA>
   283.288

> <r_qp_FISA>
   139.475

> <r_qp_PISA>
   164.687

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1080.047

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     7.200

> <r_qp_dip^2/V>
   0.0347813

> <r_qp_ACxDN^.5/SA>
   0.0212286

> <r_qp_glob>
   0.8666072

> <r_qp_QPpolrz>
    36.716

> <r_qp_QPlogPC16>
    11.133

> <r_qp_QPlogPoct>
    20.841

> <r_qp_QPlogPw>
    14.026

> <r_qp_QPlogPo/w>
     2.104

> <r_qp_QPlogS>
    -4.008

> <r_qp_CIQPlogS>
    -3.878

> <r_qp_QPlogHERG>
    -4.476

> <r_qp_QPPCaco>
   471.262

> <r_qp_QPlogBB>
    -0.855

> <r_qp_QPPMDCK>
   219.374

> <r_qp_QPlogKp>
    -3.222

> <r_qp_IP(eV)>
     8.549

> <r_qp_EA(eV)>
     0.691

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.066

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    87.114

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    98.083

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0200979701851257

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,53843553
                    3D
 Structure written by MMmdl.
 51 54  0  0  1  0            999 V2000
   -3.1681    1.6137    0.3529 C   0  0  0  0  0  0
   -2.1441    0.6781    0.1679 C   0  0  0  0  0  0
   -0.7812    1.0533    0.0073 C   0  0  0  0  0  0
   -0.4578    2.4212    0.0398 C   0  0  0  0  0  0
   -1.4739    3.3573    0.2243 C   0  0  0  0  0  0
   -2.7989    2.9585    0.3765 C   0  0  0  0  0  0
   -0.0101   -0.1515   -0.1632 C   0  0  0  0  0  0
   -0.9140   -1.2205   -0.0900 C   0  0  0  0  0  0
   -2.1755   -0.6938    0.1037 N   0  0  0  0  0  0
   -0.6453   -2.6465   -0.1601 C   0  0  0  0  0  0
   -1.7337   -3.4429   -0.1110 N   0  0  0  0  0  0
    0.5021   -3.0825   -0.2615 O   0  0  0  0  0  0
   -1.7232   -4.9075   -0.1337 C   0  0  0  0  0  0
   -1.1052   -5.5795    1.1223 C   0  0  0  0  0  0
   -1.1505   -7.1195    1.0840 C   0  0  0  0  0  0
   -2.5571   -7.6547    0.7712 C   0  0  0  0  0  0
   -3.1012   -7.0589   -0.5371 C   0  0  0  0  0  0
   -3.0913   -5.5174   -0.5248 C   0  0  0  0  0  0
   -4.1998    1.3176    0.4739 H   0  0  0  0  0  0
    0.5649    2.7488   -0.0760 H   0  0  0  0  0  0
   -1.2303    4.4094    0.2498 H   0  0  0  0  0  0
   -3.5608    3.7113    0.5178 H   0  0  0  0  0  0
   -2.9913   -1.2820    0.1901 H   0  0  0  0  0  0
   -2.6330   -3.0140    0.0475 H   0  0  0  0  0  0
   -1.0630   -5.1889   -0.9584 H   0  0  0  0  0  0
   -0.0710   -5.2610    1.2584 H   0  0  0  0  0  0
   -1.6547   -5.2483    2.0051 H   0  0  0  0  0  0
   -0.4510   -7.4806    0.3284 H   0  0  0  0  0  0
   -0.8020   -7.5238    2.0352 H   0  0  0  0  0  0
   -2.5344   -8.7431    0.7036 H   0  0  0  0  0  0
   -3.2327   -7.4132    1.5933 H   0  0  0  0  0  0
   -2.5002   -7.4172   -1.3744 H   0  0  0  0  0  0
   -4.1143   -7.4213   -0.7161 H   0  0  0  0  0  0
   -3.8433   -5.1854    0.1932 H   0  0  0  0  0  0
   -3.4034   -5.1482   -1.5029 H   0  0  0  0  0  0
    1.4926   -0.1830   -0.3663 C   0  0  0  0  0  0
    2.1196   -0.1864    0.9091 O   0  0  0  0  0  0
    3.5187   -0.4392    0.8794 C   0  0  1  0  0  0
    4.1342   -0.4895    2.2818 C   0  0  0  0  0  0
    4.8522   -1.7806    1.8656 C   0  0  2  0  0  0
    3.8986   -1.9121    0.6708 C   0  0  0  0  0  0
    4.9075   -2.8389    2.7979 O   0  0  0  0  0  0
    3.9735    0.2813    0.1953 H   0  0  0  0  0  0
    5.8872   -1.6015    1.5677 H   0  0  0  0  0  0
    1.8039   -1.0441   -0.9583 H   0  0  0  0  0  0
    1.8210    0.6948   -0.9249 H   0  0  0  0  0  0
    4.7854    0.3490    2.5299 H   0  0  0  0  0  0
    3.4058   -0.6343    3.0820 H   0  0  0  0  0  0
    3.0775   -2.6110    0.8409 H   0  0  0  0  0  0
    4.3737   -2.1330   -0.2852 H   0  0  0  0  0  0
    5.4133   -3.5590    2.4143 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 45  1  0  0  0
 36 46  1  0  0  0
 37 38  1  0  0  0
 38 41  1  0  0  0
 38 39  1  0  0  0
 38 43  1  0  0  0
 39 40  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 44  1  0  0  0
 41 49  1  0  0  0
 41 50  1  0  0  0
 42 51  1  0  0  0
M  END
> <s_m_entry_id>
7406

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34163.4875530038

> <r_psp_Prime_Solv_GB>
-5193.19372517199

> <r_psp_Prime_Coulomb>
-26509.698489475

> <r_psp_Prime_vdW>
-4063.10497820584

> <r_psp_Prime_Covalent>
4427.43900569054

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.12442239491

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.552409459

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.344474344497

> <r_psp_Prime_Bond_SGB>
49980.447103904

> <r_psp_Prime_Angle_Covalent>
2231.99836945133

> <r_psp_Prime_Angle_SGB>
-21667.6487013854

> <r_psp_Prime_Torsion_Covalent>
1728.09616189472

> <r_psp_Prime_NB14_LJ>
4238.61589257298

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25490.505095556

> <r_psp_Prime_NB14_SGB>
-15600.6794919222

> <r_psp_Prime_NBShort_LJ>
-7887.08228662912

> <r_psp_Prime_NBShort_Lipo>
-2178.12442239491

> <r_psp_Prime_NBShort_Elec>
-53017.4310254594

> <r_psp_Prime_NBShort_SGB>
18007.9948898796

> <r_psp_Prime_NBLong_LJ>
-414.638584149694

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.22744042835

> <r_psp_Prime_NBLong_SGB>
-1167.72262790557

> <r_psp_Prime_Self_SGB>
-34745.5848977424

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
330

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIMl0xW0NASF0oW09IXSlbQ0gyXVtDQEBIXTFPW0NIMl1jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
33.885752

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,53843553-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
234

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-8.46180597818829

> <r_i_glide_ligand_efficiency>
-0.338472239127531

> <r_i_glide_ligand_efficiency_sa>
-0.989698830039623

> <r_i_glide_ligand_efficiency_ln>
-2.00570159669315

> <r_i_glide_gscore>
-8.46180597818829

> <r_i_glide_evdw>
-46.2385673522949

> <r_i_glide_ecoul>
-2.37558722496033

> <r_i_glide_energy>
-48.6141545772552

> <r_i_glide_einternal>
5.17912578582764

> <r_i_glide_emodel>
-68.6739066706594

> <i_i_glide_confnum>
110

> <i_i_glide_posenum>
35

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
53843553

> <s_rge_R1_s_m_title>
53843553

> <s_rge_R1_s_m_entry_id>
16145

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.130

> <s_rge_R1_s_m_smiles>
[*]COC1CC(C1)O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
69

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
130

> <r_rge_R1_r_sd_MW>
102.1317

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
29.46

> <i_rge_R1_i_sd_ChiralCenterCount>
2

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.4881

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
COC1CC(C1)O

> <i_rge_R1_i_sd_canvasUID>
78

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
COC1CC(C1)O

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
cfc88e09acccc0dfc2acaf69dd4c7215b5c1dd09780ea55cb6238984

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-44.6827401246992

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-2.36443095185678

> <r_psp_MMGBSA_dG_Bind_Covalent>
10.0956962066748

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.454804375819322

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.3254264662805

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
24.5266091289595

> <r_psp_MMGBSA_dG_Bind_vdW>
-51.160383666293

> <r_psp_Lig_Strain_Energy>
16.1209138666978

> <r_psp_Lig_Strain_Coulomb>
3.90430193087315

> <r_psp_Lig_Strain_Covalent>
10.0958970747871

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.263877092870138

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-2.17293337286077

> <r_psp_Lig_Strain_vdW>
4.02977114102825

> <r_psp_Ligand_Energy>
-23.553772145274

> <r_psp_Ligand_Coulomb>
-48.4182445801748

> <r_psp_Ligand_Covalent>
26.9367836624609

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.27436359115011

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.168553938356

> <r_psp_Ligand_vdW>
11.370606301946

> <r_psp_Complex_Energy>
-34163.4875530038

> <r_psp_Complex_Coulomb>
-26509.698489475

> <r_psp_Complex_Covalent>
4427.43900569054

> <r_psp_Complex_Hbond>
-550.552409459

> <r_psp_Complex_Lipo>
-2178.12442239491

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5193.19372517199

> <r_psp_Complex_vdW>
-4063.10497820584

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-60.8036539913446

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.26873288277056

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.454804375819094

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.5893035591457

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
26.6995425018222

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-55.1901548073261

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.78730960498797

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.68096440748195

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.5911484432219

> <r_i_glide_lipo>
-4.81621940827763

> <r_i_glide_hbond>
-0.122497965326813

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.76205546803238

> <r_i_glide_erotb>
0.970278418171002

> <r_i_glide_esite>
-0.0630451033636724

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1139

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   342.437

> <r_qp_dipole>
     5.397

> <r_qp_SASA>
   675.461

> <r_qp_FOSA>
   398.737

> <r_qp_FISA>
    96.956

> <r_qp_PISA>
   179.767

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1168.071

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.900

> <r_qp_dip^2/V>
   0.0249366

> <r_qp_ACxDN^.5/SA>
   0.0151291

> <r_qp_glob>
   0.7941046

> <r_qp_QPpolrz>
    38.456

> <r_qp_QPlogPC16>
    11.720

> <r_qp_QPlogPoct>
    20.080

> <r_qp_QPlogPw>
    12.109

> <r_qp_QPlogPo/w>
     3.353

> <r_qp_QPlogS>
    -5.259

> <r_qp_CIQPlogS>
    -3.974

> <r_qp_QPlogHERG>
    -5.721

> <r_qp_QPPCaco>
  1192.512

> <r_qp_QPlogBB>
    -0.823

> <r_qp_QPPMDCK>
   598.408

> <r_qp_QPlogKp>
    -2.097

> <r_qp_IP(eV)>
     8.431

> <r_qp_EA(eV)>
     0.436

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.278

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    79.483

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0150958760242813

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,53989571
                    3D
 Structure written by MMmdl.
 44 47  0  0  1  0            999 V2000
   -3.3574    1.6979   -0.2410 C   0  0  0  0  0  0
   -2.2075    0.9054   -0.1505 C   0  0  0  0  0  0
   -2.2672   -0.5141   -0.0519 C   0  0  0  0  0  0
   -3.5261   -1.1389   -0.0427 C   0  0  0  0  0  0
   -4.6720   -0.3506   -0.1326 C   0  0  0  0  0  0
   -4.5856    1.0360   -0.2298 C   0  0  0  0  0  0
   -0.9074   -0.9700    0.0156 C   0  0  0  0  0  0
   -0.0548    0.1370   -0.0295 C   0  0  0  0  0  0
   -0.8712    1.2482   -0.1246 N   0  0  0  0  0  0
    1.3881    0.2061    0.0950 C   0  0  0  0  0  0
    1.9404    1.3665   -0.3142 N   0  0  0  0  0  0
    2.0412   -0.7430    0.5310 O   0  0  0  0  0  0
    3.3678    1.6919   -0.2800 C   0  0  0  0  0  0
    3.7493    2.8417   -1.2438 C   0  0  0  0  0  0
    5.2454    3.2108   -1.2056 C   0  0  0  0  0  0
    5.7440    3.4690    0.2256 C   0  0  0  0  0  0
    5.4544    2.2685    1.1410 C   0  0  0  0  0  0
    3.9633    1.8775    1.1416 C   0  0  0  0  0  0
   -3.3070    2.7745   -0.3143 H   0  0  0  0  0  0
   -3.6101   -2.2132    0.0298 H   0  0  0  0  0  0
   -5.6436   -0.8228   -0.1274 H   0  0  0  0  0  0
   -5.4955    1.6146   -0.2973 H   0  0  0  0  0  0
   -0.4918    2.1834   -0.1546 H   0  0  0  0  0  0
    1.3263    2.1153   -0.5975 H   0  0  0  0  0  0
    3.8852    0.8211   -0.6912 H   0  0  0  0  0  0
    3.4682    2.5847   -2.2664 H   0  0  0  0  0  0
    3.1796    3.7325   -0.9733 H   0  0  0  0  0  0
    5.8283    2.4032   -1.6515 H   0  0  0  0  0  0
    5.4253    4.0904   -1.8250 H   0  0  0  0  0  0
    6.8145    3.6778    0.2144 H   0  0  0  0  0  0
    5.2625    4.3621    0.6269 H   0  0  0  0  0  0
    6.0498    1.4145    0.8143 H   0  0  0  0  0  0
    5.7788    2.4912    2.1583 H   0  0  0  0  0  0
    3.4098    2.6654    1.6550 H   0  0  0  0  0  0
    3.8364    0.9684    1.7308 H   0  0  0  0  0  0
    0.9879   -5.3080   -0.7091 O   0  5  0  0  0  0
    0.3658   -4.3099   -0.2397 C   0  0  0  0  0  0
    0.2380   -3.0200   -0.7390 C   0  0  0  0  0  0
   -0.5466   -2.2902    0.1473 N   0  3  0  0  0  0
   -0.9049   -3.1302    1.1844 C   0  0  0  0  0  0
   -0.3435   -4.3651    0.9442 N   0  0  0  0  0  0
    0.6332   -2.5580   -1.6316 H   0  0  0  0  0  0
   -1.5138   -2.8638    2.0361 H   0  0  0  0  0  0
   -0.4288   -5.1804    1.5330 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 38  2  0  0  0
 37 41  1  0  0  0
 38 39  1  0  0  0
 38 42  1  0  0  0
 39 40  2  0  0  0
 40 43  1  0  0  0
 40 41  1  0  0  0
 41 44  1  0  0  0
M  CHG  2  36  -1  39   1
M  END
> <s_m_entry_id>
8076

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34142.1879521078

> <r_psp_Prime_Solv_GB>
-5144.9715949502

> <r_psp_Prime_Coulomb>
-26544.1727453792

> <r_psp_Prime_vdW>
-4057.95980955248

> <r_psp_Prime_Covalent>
4419.21524322184

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2167.93768771962

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.108823740626

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.617365306899

> <r_psp_Prime_Bond_SGB>
49994.260817755

> <r_psp_Prime_Angle_Covalent>
2226.13635086542

> <r_psp_Prime_Angle_SGB>
-21673.1520057945

> <r_psp_Prime_Torsion_Covalent>
1725.46152704952

> <r_psp_Prime_NB14_LJ>
4236.96869648602

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25511.6751761155

> <r_psp_Prime_NB14_SGB>
-15613.7978981377

> <r_psp_Prime_NBShort_LJ>
-7879.94125910934

> <r_psp_Prime_NBShort_Lipo>
-2167.93768771962

> <r_psp_Prime_NBShort_Elec>
-53048.6909773065

> <r_psp_Prime_NBShort_SGB>
18033.4952238886

> <r_psp_Prime_NBLong_LJ>
-414.987246929156

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
992.84305581187

> <r_psp_Prime_NBLong_SGB>
-1129.04779269919

> <r_psp_Prime_Self_SGB>
-34756.7299399624

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
1000

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1bbitdKFtjSF1bbkhdMylbY0hdYzNbT0hdKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
1.25622894230785e-006

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
2

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
26.383001

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,53989571-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1448

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-7.83112315183438

> <r_i_glide_ligand_efficiency>
-0.326296797993099

> <r_i_glide_ligand_efficiency_sa>
-0.941202832399397

> <r_i_glide_ligand_efficiency_ln>
-1.87434711706005

> <r_i_glide_gscore>
-7.83112315183438

> <r_i_glide_evdw>
-41.7360343933105

> <r_i_glide_ecoul>
-0.636999905109406

> <r_i_glide_energy>
-42.37303429842

> <r_i_glide_einternal>
2.5039963722229

> <r_i_glide_emodel>
-61.7967015745372

> <i_i_glide_confnum>
30

> <i_i_glide_posenum>
69

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
53989571

> <s_rge_R1_s_m_title>
53989571

> <s_rge_R1_s_m_entry_id>
17179

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.616

> <s_rge_R1_s_m_smiles>
n1cn([*])cc1O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
491

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
616

> <r_rge_R1_r_sd_MW>
84.0767

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
48.91

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.479

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Oc1c[nH]cn1

> <i_rge_R1_i_sd_canvasUID>
558

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Oc1c[nH]cn1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
2450afeadd06afa6e81c0e746bba51645577ce8ba8a57cfe33a2ef92

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-2.6993523981364

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-27.134973606313

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.19038816001648

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0112186574447151

> <r_psp_MMGBSA_dG_Bind_Lipo>
-16.7109235422404

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
83.5208258191487

> <r_psp_MMGBSA_dG_Bind_vdW>
-44.5534505712071

> <r_psp_Lig_Strain_Energy>
3.11151839014107

> <r_psp_Lig_Strain_Coulomb>
-1.33212808982879

> <r_psp_Lig_Strain_Covalent>
2.19058902812818

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0170861578388537

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.135365649075396

> <r_psp_Lig_Strain_vdW>
2.13477796060516

> <r_psp_Ligand_Energy>
-44.237558975873

> <r_psp_Ligand_Coulomb>
-58.1219578298437

> <r_psp_Ligand_Covalent>
26.6183292404093

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-0.702131839900296

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-21.9406404067575

> <r_psp_Ligand_vdW>
9.90884186021916

> <r_psp_Complex_Energy>
-34142.1879521078

> <r_psp_Complex_Coulomb>
-26544.1727453792

> <r_psp_Complex_Covalent>
4419.21524322184

> <r_psp_Complex_Hbond>
-550.108823740626

> <r_psp_Complex_Lipo>
-2167.93768771962

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5144.9715949502

> <r_psp_Complex_vdW>
-4057.95980955248

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-5.81087078822748

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-25.8028455165258

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0112186574444877

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-16.6938373843964

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
83.385460170075

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.688228531817

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-0.112473016589017

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-0.168709524883525

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-0.646078894084425

> <r_i_glide_lipo>
-3.28165752468681

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-3.07902243168083

> <r_i_glide_erotb>
0.711908509965199

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2024

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,53989571
                    3D
 Structure written by MMmdl.
 44 47  0  0  1  0            999 V2000
   -3.3407    1.7321    0.1567 C   0  0  0  0  0  0
   -2.1950    0.9329    0.0742 C   0  0  0  0  0  0
   -2.2530   -0.4888    0.0219 C   0  0  0  0  0  0
   -3.5162   -1.1065    0.0608 C   0  0  0  0  0  0
   -4.6597   -0.3141    0.1443 C   0  0  0  0  0  0
   -4.5701    1.0742    0.1904 C   0  0  0  0  0  0
   -0.8981   -0.9740   -0.0619 C   0  0  0  0  0  0
   -0.0592    0.1493   -0.0460 C   0  0  0  0  0  0
   -0.8631    1.2691    0.0202 N   0  0  0  0  0  0
    1.3810    0.2255   -0.1917 C   0  0  0  0  0  0
    1.9419    1.3520    0.2936 N   0  0  0  0  0  0
    2.0254   -0.6865   -0.7113 O   0  0  0  0  0  0
    3.3683    1.6823    0.2550 C   0  0  0  0  0  0
    3.9340    1.9762   -1.1606 C   0  0  0  0  0  0
    5.4244    2.3699   -1.1613 C   0  0  0  0  0  0
    5.7312    3.4991   -0.1647 C   0  0  0  0  0  0
    5.2635    3.1324    1.2531 C   0  0  0  0  0  0
    3.7691    2.7564    1.2953 C   0  0  0  0  0  0
   -3.2858    2.8103    0.1934 H   0  0  0  0  0  0
   -3.6076   -2.1820    0.0299 H   0  0  0  0  0  0
   -5.6317   -0.7846    0.1746 H   0  0  0  0  0  0
   -5.4774    1.6572    0.2547 H   0  0  0  0  0  0
   -0.4771    2.2021    0.0166 H   0  0  0  0  0  0
    1.3341    2.0734    0.6521 H   0  0  0  0  0  0
    3.8949    0.7837    0.5876 H   0  0  0  0  0  0
    3.7957    1.1143   -1.8146 H   0  0  0  0  0  0
    3.3690    2.7992   -1.6013 H   0  0  0  0  0  0
    6.0273    1.4951   -0.9121 H   0  0  0  0  0  0
    5.7274    2.6690   -2.1656 H   0  0  0  0  0  0
    6.8013    3.7098   -0.1605 H   0  0  0  0  0  0
    5.2397    4.4183   -0.4879 H   0  0  0  0  0  0
    5.8575    2.2956    1.6245 H   0  0  0  0  0  0
    5.4552    3.9634    1.9331 H   0  0  0  0  0  0
    3.1924    3.6634    1.1059 H   0  0  0  0  0  0
    3.5106    2.4219    2.3013 H   0  0  0  0  0  0
    1.4072   -5.1541    0.6385 O   0  5  0  0  0  0
    0.5422   -4.3523    0.1769 C   0  0  0  0  0  0
   -0.5142   -4.5809   -0.6939 C   0  0  0  0  0  0
   -1.1557   -3.3659   -0.8772 N   0  3  0  0  0  0
   -0.5242   -2.3819   -0.1427 C   0  0  0  0  0  0
    0.5201   -3.0101    0.5062 N   0  0  0  0  0  0
    1.1806   -2.5584    1.1210 H   0  0  0  0  0  0
   -0.8621   -5.4739   -1.1914 H   0  0  0  0  0  0
   -1.9637   -3.2187   -1.4653 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 38  2  0  0  0
 37 41  1  0  0  0
 38 39  1  0  0  0
 38 43  1  0  0  0
 39 40  2  0  0  0
 39 44  1  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
M  CHG  2  36  -1  39   1
M  END
> <s_m_entry_id>
7254

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34132.5745314518

> <r_psp_Prime_Solv_GB>
-5152.2357038153

> <r_psp_Prime_Coulomb>
-26526.1675592731

> <r_psp_Prime_vdW>
-4057.80063114602

> <r_psp_Prime_Covalent>
4418.07421606422

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2168.05151545822

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.140803835826

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.342142262194

> <r_psp_Prime_Bond_SGB>
49994.6243894311

> <r_psp_Prime_Angle_Covalent>
2225.1232327397

> <r_psp_Prime_Angle_SGB>
-21668.3982504247

> <r_psp_Prime_Torsion_Covalent>
1725.60884106232

> <r_psp_Prime_NB14_LJ>
4236.6566322624

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25521.9463381419

> <r_psp_Prime_NB14_SGB>
-15619.0220806463

> <r_psp_Prime_NBShort_LJ>
-7879.49887253008

> <r_psp_Prime_NBShort_Lipo>
-2168.05151545822

> <r_psp_Prime_NBShort_Elec>
-53046.3067694743

> <r_psp_Prime_NBShort_SGB>
18034.1055804639

> <r_psp_Prime_NBLong_LJ>
-414.958390878345

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
998.192872059287

> <r_psp_Prime_NBLong_SGB>
-1135.35012161834

> <r_psp_Prime_Self_SGB>
-34758.1952210209

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
178

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKFtuSF0zKW5bY0hdYzNbT0hdKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0643

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0643

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
1.54265456948856e-006

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
2

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
28.975923

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,53989571-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1449

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-7.57182725329621

> <r_i_glide_ligand_efficiency>
-0.315492802220675

> <r_i_glide_ligand_efficiency_sa>
-0.910038715911647

> <r_i_glide_ligand_efficiency_ln>
-1.81228571022639

> <r_i_glide_gscore>
-7.57182725329621

> <r_i_glide_evdw>
-42.1327514648438

> <r_i_glide_ecoul>
-0.565187156200409

> <r_i_glide_energy>
-42.6979386210442

> <r_i_glide_einternal>
2.33664417266846

> <r_i_glide_emodel>
-61.570014010012

> <i_i_glide_confnum>
18

> <i_i_glide_posenum>
99

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
53989571

> <s_rge_R1_s_m_title>
53989571

> <s_rge_R1_s_m_entry_id>
17180

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.616

> <s_rge_R1_s_m_smiles>
[*]c1nc(O)c[nH]1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
491

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
616

> <r_rge_R1_r_sd_MW>
84.0767

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
48.91

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.479

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Oc1c[nH]cn1

> <i_rge_R1_i_sd_canvasUID>
558

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Oc1c[nH]cn1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
204e89ce73eb9783d46758cde270db4c74066a3d04e29ada1459c32b

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-7.34192855426954

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-18.9300428046481

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.22263531073258

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0431987526446846

> <r_psp_MMGBSA_dG_Bind_Lipo>
-16.6982357398515

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
73.5262355432178

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.4193221109931

> <r_psp_Lig_Strain_Energy>
3.24162781022497

> <r_psp_Lig_Strain_Coulomb>
1.57347669043475

> <r_psp_Lig_Strain_Covalent>
1.22283617884506

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0337747080849252

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.0178819368750283

> <r_psp_Lig_Strain_vdW>
0.393658295985256

> <r_psp_Ligand_Energy>
-29.9815621637532

> <r_psp_Ligand_Coulomb>
-48.3217025254727

> <r_psp_Ligand_Covalent>
26.4450549320732

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-0.828647380887075

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-19.2101589959267

> <r_psp_Ligand_vdW>
11.93389180646

> <r_psp_Complex_Energy>
-34132.5745314518

> <r_psp_Complex_Coulomb>
-26526.1675592731

> <r_psp_Complex_Covalent>
4418.07421606422

> <r_psp_Complex_Hbond>
-550.140803835826

> <r_psp_Complex_Lipo>
-2168.05151545822

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5152.2357038153

> <r_psp_Complex_vdW>
-4057.80063114602

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-10.5835563644432

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-20.5035194951233

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0431987526444573

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-16.7320104479313

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
73.5083536063448

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.8129804069831

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-0.305913689761231

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-0.458870534641846

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-1.75726040218542

> <r_i_glide_lipo>
-3.47837435023105

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.61394576635811

> <r_i_glide_erotb>
0.711908509965199

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2231

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   324.382

> <r_qp_dipole>
    10.868

> <r_qp_SASA>
   618.086

> <r_qp_FOSA>
   237.548

> <r_qp_FISA>
   136.455

> <r_qp_PISA>
   244.082

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1056.578

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.1117910

> <r_qp_ACxDN^.5/SA>
   0.0129432

> <r_qp_glob>
   0.8116779

> <r_qp_QPpolrz>
    36.535

> <r_qp_QPlogPC16>
    11.575

> <r_qp_QPlogPoct>
    21.471

> <r_qp_QPlogPw>
    12.932

> <r_qp_QPlogPo/w>
     2.956

> <r_qp_QPlogS>
    -5.035

> <r_qp_CIQPlogS>
    -4.697

> <r_qp_QPlogHERG>
    -5.743

> <r_qp_QPPCaco>
   503.376

> <r_qp_QPlogBB>
    -0.998

> <r_qp_QPPMDCK>
   235.576

> <r_qp_QPlogKp>
    -2.887

> <r_qp_IP(eV)>
     7.935

> <r_qp_EA(eV)>
     0.605

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.310

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    92.613

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    94.742

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00389052217931207

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,53989571
                    3D
 Structure written by MMmdl.
 44 47  0  0  1  0            999 V2000
   -3.3308    1.7450   -0.2318 C   0  0  0  0  0  0
   -2.1907    0.9404   -0.1265 C   0  0  0  0  0  0
   -2.2574   -0.4790   -0.0427 C   0  0  0  0  0  0
   -3.5244   -1.0890   -0.0776 C   0  0  0  0  0  0
   -4.6625   -0.2920   -0.1850 C   0  0  0  0  0  0
   -4.5641    1.0943   -0.2589 C   0  0  0  0  0  0
   -0.9053   -0.9698    0.0608 C   0  0  0  0  0  0
   -0.0585    0.1475    0.0130 C   0  0  0  0  0  0
   -0.8571    1.2697   -0.0773 N   0  0  0  0  0  0
    1.3850    0.2166    0.1425 C   0  0  0  0  0  0
    1.9412    1.3633   -0.2993 N   0  0  0  0  0  0
    2.0372   -0.7190    0.6078 O   0  0  0  0  0  0
    3.3675    1.6938   -0.2685 C   0  0  0  0  0  0
    3.7441    2.8308   -1.2496 C   0  0  0  0  0  0
    5.2368    3.2139   -1.2129 C   0  0  0  0  0  0
    5.7293    3.4976    0.2150 C   0  0  0  0  0  0
    5.4493    2.3073    1.1460 C   0  0  0  0  0  0
    3.9615    1.9043    1.1505 C   0  0  0  0  0  0
   -3.2687    2.8216   -0.2909 H   0  0  0  0  0  0
   -3.6221   -2.1631   -0.0221 H   0  0  0  0  0  0
   -5.6369   -0.7577   -0.2107 H   0  0  0  0  0  0
   -5.4672    1.6813   -0.3405 H   0  0  0  0  0  0
   -0.4669    2.2006   -0.0955 H   0  0  0  0  0  0
    1.3272    2.1027   -0.6067 H   0  0  0  0  0  0
    3.8885    0.8186   -0.6654 H   0  0  0  0  0  0
    3.4685    2.5567   -2.2690 H   0  0  0  0  0  0
    3.1670    3.7213   -0.9945 H   0  0  0  0  0  0
    5.8282    2.4052   -1.6449 H   0  0  0  0  0  0
    5.4104    4.0856   -1.8450 H   0  0  0  0  0  0
    6.7975    3.7170    0.2027 H   0  0  0  0  0  0
    5.2377    4.3912    0.6031 H   0  0  0  0  0  0
    6.0526    1.4539    0.8325 H   0  0  0  0  0  0
    5.7702    2.5471    2.1604 H   0  0  0  0  0  0
    3.4019    2.6958    1.6514 H   0  0  0  0  0  0
    3.8414    1.0038    1.7540 H   0  0  0  0  0  0
   -1.8264   -3.3983    1.9788 O   0  5  0  0  0  0
   -0.9737   -3.4124    1.0388 C   0  0  0  0  0  0
   -0.5362   -2.3847    0.1890 C   0  0  0  0  0  0
    0.4181   -2.9654   -0.6387 N   0  3  0  0  0  0
    0.5765   -4.2954   -0.3246 C   0  0  0  0  0  0
   -0.2851   -4.5665    0.7114 N   0  0  0  0  0  0
   -0.3993   -5.4586    1.1692 H   0  0  0  0  0  0
    1.2528   -4.9915   -0.7989 H   0  0  0  0  0  0
    0.9278   -2.4770   -1.3611 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 38  2  0  0  0
 37 41  1  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 39 44  1  0  0  0
 40 43  1  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
M  CHG  2  36  -1  39   1
M  END
> <s_m_entry_id>
7241

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34114.733194988

> <r_psp_Prime_Solv_GB>
-5150.74734554891

> <r_psp_Prime_Coulomb>
-26509.4097865022

> <r_psp_Prime_vdW>
-4059.70339566947

> <r_psp_Prime_Covalent>
4421.60749498869

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2170.12980176583

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.097826502727

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.531906511402

> <r_psp_Prime_Bond_SGB>
49980.7382108199

> <r_psp_Prime_Angle_Covalent>
2226.24742665562

> <r_psp_Prime_Angle_SGB>
-21655.5664381691

> <r_psp_Prime_Torsion_Covalent>
1726.82816182167

> <r_psp_Prime_NB14_LJ>
4236.34298755344

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25574.8325744615

> <r_psp_Prime_NB14_SGB>
-15628.2920906793

> <r_psp_Prime_NBShort_LJ>
-7881.39605554837

> <r_psp_Prime_NBShort_Lipo>
-2170.12980176583

> <r_psp_Prime_NBShort_Elec>
-53082.3963349545

> <r_psp_Prime_NBShort_SGB>
18040.1625749675

> <r_psp_Prime_NBLong_LJ>
-414.650327674544

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
998.153973990832

> <r_psp_Prime_NBLong_SGB>
-1137.36425828437

> <r_psp_Prime_Self_SGB>
-34750.4253442035

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
165

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKGMzW09IXSluW2NIXVtuSF0zKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0643

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0643

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
1.08086120001702e-006

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
2

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
36.130336

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,53989571-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1447

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.14594357747134

> <r_i_glide_ligand_efficiency>
-0.339414315727973

> <r_i_glide_ligand_efficiency_sa>
-0.979040300992555

> <r_i_glide_ligand_efficiency_ln>
-1.94969809108298

> <r_i_glide_gscore>
-8.14594357747134

> <r_i_glide_evdw>
-40.556339263916

> <r_i_glide_ecoul>
-1.40335297584534

> <r_i_glide_energy>
-41.9596922397614

> <r_i_glide_einternal>
1.68311560153961

> <r_i_glide_emodel>
-63.781321567069

> <i_i_glide_confnum>
69

> <i_i_glide_posenum>
329

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
53989571

> <s_rge_R1_s_m_title>
53989571

> <s_rge_R1_s_m_entry_id>
17178

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.616

> <s_rge_R1_s_m_smiles>
[*]c1c(O)nc[nH]1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
491

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
616

> <r_rge_R1_r_sd_MW>
84.0767

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
48.91

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.479

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Oc1c[nH]cn1

> <i_rge_R1_i_sd_canvasUID>
558

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Oc1c[nH]cn1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
241981bcb88a2c78839d253bb9e4069eeacfd5d4f3750f764623e484

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-23.6451523102223

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-38.6988606052764

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.08404359366068

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.000221419545596291

> <r_psp_MMGBSA_dG_Bind_Lipo>
-18.6322638577694

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
77.521731112739

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.9195811339368

> <r_psp_Lig_Strain_Energy>
4.28000316904337

> <r_psp_Lig_Strain_Coulomb>
-3.09714198080165

> <r_psp_Lig_Strain_Covalent>
3.08424446177293

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0193214184767168

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
1.54540890125944

> <r_psp_Lig_Strain_vdW>
2.72817036833593

> <r_psp_Ligand_Energy>
4.16299805604331

> <r_psp_Ligand_Coulomb>
-11.7951119538894

> <r_psp_Ligand_Covalent>
28.1169255736218

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-0.972905570582516

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-21.717296299062

> <r_psp_Ligand_vdW>
10.5313863059554

> <r_psp_Complex_Energy>
-34114.733194988

> <r_psp_Complex_Coulomb>
-26509.4097865022

> <r_psp_Complex_Covalent>
4421.60749498869

> <r_psp_Complex_Hbond>
-550.097826502727

> <r_psp_Complex_Lipo>
-2170.12980176583

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5150.74734554891

> <r_psp_Complex_vdW>
-4059.70339566947

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-27.9251554792136

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-35.6017186245153

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.000221419545368917

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-18.6515852762413

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
75.9763222114816

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.6477515022771

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-0.985214679592597

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.4778220193889

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-5.65936995317583

> <r_i_glide_lipo>
-4.06403854111011

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.55549363675383

> <r_i_glide_erotb>
0.711908509965199

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1675

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   324.382

> <r_qp_dipole>
     1.870

> <r_qp_SASA>
   614.554

> <r_qp_FOSA>
   239.809

> <r_qp_FISA>
   138.788

> <r_qp_PISA>
   235.957

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1053.202

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0033214

> <r_qp_ACxDN^.5/SA>
   0.0130176

> <r_qp_glob>
   0.8146034

> <r_qp_QPpolrz>
    36.322

> <r_qp_QPlogPC16>
    11.503

> <r_qp_QPlogPoct>
    19.918

> <r_qp_QPlogPw>
    12.884

> <r_qp_QPlogPo/w>
     2.912

> <r_qp_QPlogS>
    -4.975

> <r_qp_CIQPlogS>
    -4.697

> <r_qp_QPlogHERG>
    -5.657

> <r_qp_QPPCaco>
   478.382

> <r_qp_QPlogBB>
    -1.012

> <r_qp_QPPMDCK>
   222.959

> <r_qp_QPlogKp>
    -2.958

> <r_qp_IP(eV)>
     7.873

> <r_qp_EA(eV)>
     0.183

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.303

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    91.958

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    95.346

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00378354991005534

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,53989571
                    3D
 Structure written by MMmdl.
 44 47  0  0  1  0            999 V2000
   -3.4099    1.4347    0.0449 C   0  0  0  0  0  0
   -2.2714    0.6215    0.0164 C   0  0  0  0  0  0
   -0.9523    1.1577   -0.0218 C   0  0  0  0  0  0
   -0.7919    2.5535   -0.0214 C   0  0  0  0  0  0
   -1.9245    3.3651    0.0088 C   0  0  0  0  0  0
   -3.2031    2.8145    0.0399 C   0  0  0  0  0  0
   -0.0483    0.0392   -0.0545 C   0  0  0  0  0  0
   -0.8126   -1.1282   -0.0022 C   0  0  0  0  0  0
   -2.1376   -0.7502    0.0192 N   0  0  0  0  0  0
   -0.4089   -2.5163   -0.0259 C   0  0  0  0  0  0
    0.9212   -2.7129    0.0368 N   0  0  0  0  0  0
   -1.2361   -3.4281   -0.0932 O   0  0  0  0  0  0
    1.6110   -4.0015   -0.0146 C   0  0  0  0  0  0
    1.5460   -4.7197   -1.3893 C   0  0  0  0  0  0
    2.3429   -6.0383   -1.4393 C   0  0  0  0  0  0
    3.7859   -5.8680   -0.9381 C   0  0  0  0  0  0
    3.8137   -5.2672    0.4761 C   0  0  0  0  0  0
    3.0482   -3.9321    0.5567 C   0  0  0  0  0  0
   -4.4078    1.0222    0.0725 H   0  0  0  0  0  0
    0.1936    2.9952   -0.0470 H   0  0  0  0  0  0
   -1.8090    4.4392    0.0083 H   0  0  0  0  0  0
   -4.0579    3.4746    0.0630 H   0  0  0  0  0  0
   -2.8824   -1.4321    0.0400 H   0  0  0  0  0  0
    1.5150   -1.8957    0.0236 H   0  0  0  0  0  0
    1.0807   -4.6612    0.6770 H   0  0  0  0  0  0
    0.5103   -4.9202   -1.6668 H   0  0  0  0  0  0
    1.9537   -4.0542   -2.1520 H   0  0  0  0  0  0
    1.8361   -6.7880   -0.8299 H   0  0  0  0  0  0
    2.3476   -6.4293   -2.4575 H   0  0  0  0  0  0
    4.2983   -6.8308   -0.9431 H   0  0  0  0  0  0
    4.3393   -5.2230   -1.6224 H   0  0  0  0  0  0
    3.3751   -5.9772    1.1791 H   0  0  0  0  0  0
    4.8460   -5.1224    0.7972 H   0  0  0  0  0  0
    3.6157   -3.1901   -0.0077 H   0  0  0  0  0  0
    3.0265   -3.5914    1.5930 H   0  0  0  0  0  0
    1.3211    0.1056   -0.0858 O   0  0  0  0  0  0
    1.9491    0.6668   -1.1686 C   0  0  0  0  0  0
    1.4004    1.1715   -2.3486 C   0  0  0  0  0  0
    2.4767    1.5854   -3.0819 N   0  0  0  0  0  0
    3.5775    1.3069   -2.3168 C   0  0  0  0  0  0
    3.2708    0.7523   -1.1675 N   0  0  0  0  0  0
    2.4636    2.0058   -4.0005 H   0  0  0  0  0  0
    0.3896    1.2659   -2.7172 H   0  0  0  0  0  0
    4.5667    1.5411   -2.6818 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 41  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 38 43  1  0  0  0
 39 40  1  0  0  0
 39 42  1  0  0  0
 40 41  2  0  0  0
 40 44  1  0  0  0
M  END
> <s_m_entry_id>
7243

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34101.9544888741

> <r_psp_Prime_Solv_GB>
-5186.90617151535

> <r_psp_Prime_Coulomb>
-26474.128737875

> <r_psp_Prime_vdW>
-4051.37743629017

> <r_psp_Prime_Covalent>
4431.12996936544

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2174.32197250807

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.097605083181

> <r_psp_Prime_Packing>
-55.8446434074453

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.933160876704

> <r_psp_Prime_Bond_SGB>
49977.5076130838

> <r_psp_Prime_Angle_Covalent>
2229.38995879319

> <r_psp_Prime_Angle_SGB>
-21656.5523337499

> <r_psp_Prime_Torsion_Covalent>
1734.80684969554

> <r_psp_Prime_NB14_LJ>
4238.230320129

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25565.5141381087

> <r_psp_Prime_NB14_SGB>
-15626.551496299

> <r_psp_Prime_NBShort_LJ>
-7875.03994036841

> <r_psp_Prime_NBShort_Lipo>
-2174.32197250807

> <r_psp_Prime_NBShort_Elec>
-53055.5936050164

> <r_psp_Prime_NBShort_SGB>
18028.2589758008

> <r_psp_Prime_NBLong_LJ>
-414.567816050765

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1015.95072903274

> <r_psp_Prime_NBLong_SGB>
-1163.5379773887

> <r_psp_Prime_Self_SGB>
-34746.0309529624

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
167

> <i_lp_mmshare_version>
53156

> <s_epik_input>
bjFbY0hdW25IXVtjSF1jMU9jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0092

> <r_epik_Ionization_Penalty_Charging>
  0.0092

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.00915271986074449

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
36.49579

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,53989571-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1446

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.70269111457895

> <r_i_glide_ligand_efficiency>
-0.362612129774123

> <r_i_glide_ligand_efficiency_sa>
-1.04595437560193

> <r_i_glide_ligand_efficiency_ln>
-2.08295332419262

> <r_i_glide_gscore>
-8.70269111457895

> <r_i_glide_evdw>
-43.3389663696289

> <r_i_glide_ecoul>
-1.59914672374725

> <r_i_glide_energy>
-44.9381130933762

> <r_i_glide_einternal>
1.75331151485443

> <r_i_glide_emodel>
-68.0596167651234

> <i_i_glide_confnum>
88

> <i_i_glide_posenum>
186

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
53989571

> <s_rge_R1_s_m_title>
53989571

> <s_rge_R1_s_m_entry_id>
17177

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.616

> <s_rge_R1_s_m_smiles>
[*]Oc1c[nH]cn1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
491

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
616

> <r_rge_R1_r_sd_MW>
84.0767

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
48.91

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.479

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Oc1c[nH]cn1

> <i_rge_R1_i_sd_canvasUID>
558

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Oc1c[nH]cn1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
0fe119851fad7910fd3ff6c2ee73fec2b9b700c631034d9c9df88516

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-25.7492665495884

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.25015235141109

> <r_psp_MMGBSA_dG_Bind_Covalent>
7.07666310891818

> <r_psp_MMGBSA_dG_Bind_Hbond>
-2.27373675443232e-013

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.1920816252505

> <r_psp_MMGBSA_dG_Bind_Packing>
-9.80236372072341e-007

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
36.4434286054566

> <r_psp_MMGBSA_dG_Bind_vdW>
-40.8271233069677

> <r_psp_Lig_Strain_Energy>
7.4190483503792

> <r_psp_Lig_Strain_Coulomb>
-1.90013904011403

> <r_psp_Lig_Strain_Covalent>
7.07686397703314

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0833107291395856

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
1.5743545223923

> <r_psp_Lig_Strain_vdW>
0.751279620207399

> <r_psp_Ligand_Energy>
19.0458184092926

> <r_psp_Ligand_Coulomb>
-8.96277158055477

> <r_psp_Ligand_Covalent>
33.6467804351121

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.60525854534036

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-16.7978197582143

> <r_psp_Ligand_vdW>
12.7648878582899

> <r_psp_Complex_Energy>
-34101.9544888741

> <r_psp_Complex_Coulomb>
-26474.128737875

> <r_psp_Complex_Covalent>
4431.12996936544

> <r_psp_Complex_Hbond>
-550.097605083181

> <r_psp_Complex_Lipo>
-2174.32197250807

> <r_psp_Complex_Packing>
-55.8446434074453

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5186.90617151535

> <r_psp_Complex_vdW>
-4051.37743629017

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-33.1683148999145

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.35001331133753

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.00020086811400688

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.1087708961059

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-9.80236421810332e-007

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
34.8690740830662

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-41.5784029271795

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.07288610623285

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.60932915934927

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-6.16298104216718

> <r_i_glide_lipo>
-4.76275442688045

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.42300199811146

> <r_i_glide_erotb>
0.889885637456499

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
696

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   324.382

> <r_qp_dipole>
     7.070

> <r_qp_SASA>
   590.703

> <r_qp_FOSA>
   222.591

> <r_qp_FISA>
   116.171

> <r_qp_PISA>
   251.941

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1044.424

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0478543

> <r_qp_ACxDN^.5/SA>
   0.0146609

> <r_qp_glob>
   0.8427789

> <r_qp_QPpolrz>
    35.481

> <r_qp_QPlogPC16>
    11.189

> <r_qp_QPlogPoct>
    19.300

> <r_qp_QPlogPw>
    12.081

> <r_qp_QPlogPo/w>
     2.916

> <r_qp_QPlogS>
    -4.403

> <r_qp_CIQPlogS>
    -4.489

> <r_qp_QPlogHERG>
    -5.278

> <r_qp_QPPCaco>
   783.883

> <r_qp_QPlogBB>
    -0.768

> <r_qp_QPPMDCK>
   380.232

> <r_qp_QPlogKp>
    -2.389

> <r_qp_IP(eV)>
     8.378

> <r_qp_EA(eV)>
     0.525

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.224

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    95.819

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    84.724

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0524264214687392

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,53989943
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.2963   -1.7088    0.0991 C   0  0  0  0  0  0
   -2.2426   -0.7914    0.0194 C   0  0  0  0  0  0
   -0.8757   -1.1910    0.0049 C   0  0  0  0  0  0
   -0.5830   -2.5647    0.0818 C   0  0  0  0  0  0
   -1.6293   -3.4815    0.1643 C   0  0  0  0  0  0
   -2.9556   -3.0592    0.1717 C   0  0  0  0  0  0
   -0.0749    0.0053   -0.0864 C   0  0  0  0  0  0
   -0.9657    1.0891   -0.1091 C   0  0  0  0  0  0
   -2.2473    0.5807   -0.0620 N   0  0  0  0  0  0
   -0.6945    2.5014   -0.2791 C   0  0  0  0  0  0
   -1.6205    3.3213    0.2580 N   0  0  0  0  0  0
    0.3176    2.8989   -0.8580 O   0  0  0  0  0  0
   -1.5883    4.7848    0.2261 C   0  0  0  0  0  0
   -1.8162    5.4154   -1.1737 C   0  0  0  0  0  0
   -1.8203    6.9569   -1.1624 C   0  0  0  0  0  0
   -2.7758    7.5307   -0.1037 C   0  0  0  0  0  0
   -2.4584    6.9743    1.2937 C   0  0  0  0  0  0
   -2.4657    5.4330    1.3239 C   0  0  0  0  0  0
   -4.3296   -1.3947    0.1069 H   0  0  0  0  0  0
    0.4390   -2.9131    0.0814 H   0  0  0  0  0  0
   -1.4082   -4.5371    0.2250 H   0  0  0  0  0  0
   -3.7413   -3.7977    0.2371 H   0  0  0  0  0  0
   -3.0587    1.1805   -0.0960 H   0  0  0  0  0  0
   -2.4487    2.9081    0.6600 H   0  0  0  0  0  0
   -0.5688    5.0689    0.5001 H   0  0  0  0  0  0
   -1.0587    5.0679   -1.8774 H   0  0  0  0  0  0
   -2.7804    5.0790   -1.5580 H   0  0  0  0  0  0
   -0.8088    7.3174   -0.9687 H   0  0  0  0  0  0
   -2.0909    7.3333   -2.1497 H   0  0  0  0  0  0
   -2.7088    8.6193   -0.0937 H   0  0  0  0  0  0
   -3.8060    7.2893   -0.3698 H   0  0  0  0  0  0
   -1.4802    7.3371    1.6136 H   0  0  0  0  0  0
   -3.1755    7.3621    2.0185 H   0  0  0  0  0  0
   -3.4968    5.1017    1.1912 H   0  0  0  0  0  0
   -2.1484    5.0909    2.3101 H   0  0  0  0  0  0
    4.1957    2.4565    1.5861 C   0  0  0  0  0  0
    4.4586    1.3293    0.7537 O   0  0  0  0  0  0
    3.3631    0.6473    0.2764 C   0  0  0  0  0  0
    2.1029    0.9159    0.5535 N   0  0  0  0  0  0
    1.3892    0.0265   -0.1271 C   0  0  0  0  0  0
    2.2208   -0.8359   -0.8382 C   0  0  0  0  0  0
    3.4948   -0.4194   -0.5683 N   0  0  0  0  0  0
    5.1385    2.9118    1.8888 H   0  0  0  0  0  0
    3.6600    2.1695    2.4925 H   0  0  0  0  0  0
    3.6138    3.2151    1.0593 H   0  0  0  0  0  0
    2.0275   -1.6715   -1.4948 H   0  0  0  0  0  0
    4.3551   -0.8113   -0.9235 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 38 42  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 40 41  2  0  0  0
 41 42  1  0  0  0
 41 46  1  0  0  0
 42 47  1  0  0  0
M  END
> <s_m_entry_id>
7610

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34123.7042635512

> <r_psp_Prime_Solv_GB>
-5188.3767021582

> <r_psp_Prime_Coulomb>
-26482.5677713296

> <r_psp_Prime_vdW>
-4052.96900287166

> <r_psp_Prime_Covalent>
4420.52840586443

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.96714067593

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.09951839264

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.361540766181

> <r_psp_Prime_Bond_SGB>
49964.2324124627

> <r_psp_Prime_Angle_Covalent>
2226.51287231518

> <r_psp_Prime_Angle_SGB>
-21648.586855346

> <r_psp_Prime_Torsion_Covalent>
1725.65399278307

> <r_psp_Prime_NB14_LJ>
4240.91200880111

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25558.7333553159

> <r_psp_Prime_NB14_SGB>
-15621.1138533466

> <r_psp_Prime_NBShort_LJ>
-7878.98540558048

> <r_psp_Prime_NBShort_Lipo>
-2173.96714067593

> <r_psp_Prime_NBShort_Elec>
-53061.6858459957

> <r_psp_Prime_NBShort_SGB>
18018.6491954113

> <r_psp_Prime_NBLong_LJ>
-414.895606092291

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1020.38471935026

> <r_psp_Prime_NBLong_SGB>
-1163.08826044094

> <r_psp_Prime_Self_SGB>
-34738.4693408987

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
534

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKFtjSF1uMylbbkhdYzNPW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.3564

> <r_epik_Ionization_Penalty_Charging>
  0.3564

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.356378553392362

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
41.22932

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,53989943-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
239

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.19158704218463

> <r_i_glide_ligand_efficiency>
-0.327663481687385

> <r_i_glide_ligand_efficiency_sa>
-0.958093831590506

> <r_i_glide_ligand_efficiency_ln>
-1.94165161105223

> <r_i_glide_gscore>
-8.19158704218463

> <r_i_glide_evdw>
-41.2066421508789

> <r_i_glide_ecoul>
-1.11305332183838

> <r_i_glide_energy>
-42.3196954727173

> <r_i_glide_einternal>
2.19892859458923

> <r_i_glide_emodel>
-60.2299807899826

> <i_i_glide_confnum>
7

> <i_i_glide_posenum>
200

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
53989943

> <s_rge_R1_s_m_title>
53989943

> <s_rge_R1_s_m_entry_id>
16148

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.131

> <s_rge_R1_s_m_smiles>
[*]c1c[nH]c(n1)OC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
70

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
131

> <r_rge_R1_r_sd_MW>
98.1032

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
37.91

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.2281

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
COc1ncc[nH]1

> <i_rge_R1_i_sd_canvasUID>
79

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
COc1ncc[nH]1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
55c4f5563a647ca78cec56b01d4af4c3d6672242a3c789808e9b5334

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-38.8318227901764

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-1.76721541139341

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.06244713022534

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00191330945915524

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.8219253248244

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
27.5533837675111

> <r_psp_MMGBSA_dG_Bind_vdW>
-44.8565996421326

> <r_psp_Lig_Strain_Energy>
6.86187286476948

> <r_psp_Lig_Strain_Coulomb>
1.4502121092519

> <r_psp_Lig_Strain_Covalent>
2.06264799833692

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.100543740830591

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.700904500073591

> <r_psp_Lig_Strain_vdW>
3.9493735164237

> <r_psp_Ligand_Energy>
10.378599972806

> <r_psp_Ligand_Coulomb>
-21.8847419752064

> <r_psp_Ligand_Covalent>
28.0594329128002

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.62058301362715

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.37830556312011

> <r_psp_Ligand_vdW>
15.2027976119594

> <r_psp_Complex_Energy>
-34123.7042635512

> <r_psp_Complex_Coulomb>
-26482.5677713296

> <r_psp_Complex_Covalent>
4420.52840586443

> <r_psp_Complex_Hbond>
-550.09951839264

> <r_psp_Complex_Lipo>
-2173.96714067593

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.3767021582

> <r_psp_Complex_vdW>
-4052.96900287166

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-45.6936956548961

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.21742752068531

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00191330945892787

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.9224690656501

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.2542882675862

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.8059731585608

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.55327291160705

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.32990936741058

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.20430569709633

> <r_i_glide_lipo>
-4.34784298176598

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.27702119965711

> <r_i_glide_erotb>
0.660567245058171

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1598

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   338.408

> <r_qp_dipole>
     3.229

> <r_qp_SASA>
   627.865

> <r_qp_FOSA>
   323.892

> <r_qp_FISA>
    81.582

> <r_qp_PISA>
   222.390

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1099.895

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0094824

> <r_qp_ACxDN^.5/SA>
   0.0110345

> <r_qp_glob>
   0.8207294

> <r_qp_QPpolrz>
    38.061

> <r_qp_QPlogPC16>
    11.238

> <r_qp_QPlogPoct>
    18.886

> <r_qp_QPlogPw>
    10.970

> <r_qp_QPlogPo/w>
     3.808

> <r_qp_QPlogS>
    -5.431

> <r_qp_CIQPlogS>
    -5.098

> <r_qp_QPlogHERG>
    -5.493

> <r_qp_QPPCaco>
  1668.226

> <r_qp_QPlogBB>
    -0.425

> <r_qp_QPPMDCK>
   860.164

> <r_qp_QPlogKp>
    -1.952

> <r_qp_IP(eV)>
     8.001

> <r_qp_EA(eV)>
     0.287

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.538

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    80.453

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0140337988033625

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,53989943
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.3218   -1.7067    0.1386 C   0  0  0  0  0  0
   -2.2607   -0.7967    0.0738 C   0  0  0  0  0  0
   -0.8978   -1.2074    0.0510 C   0  0  0  0  0  0
   -0.6157   -2.5845    0.1013 C   0  0  0  0  0  0
   -1.6695   -3.4942    0.1685 C   0  0  0  0  0  0
   -2.9921   -3.0611    0.1864 C   0  0  0  0  0  0
   -0.0887   -0.0158   -0.0205 C   0  0  0  0  0  0
   -0.9673    1.0766   -0.0231 C   0  0  0  0  0  0
   -2.2532    0.5768    0.0159 N   0  0  0  0  0  0
   -0.6782    2.4907   -0.1591 C   0  0  0  0  0  0
   -1.6469    3.3146    0.2910 N   0  0  0  0  0  0
    0.3838    2.8884   -0.6399 O   0  0  0  0  0  0
   -1.6085    4.7784    0.2574 C   0  0  0  0  0  0
   -1.6905    5.4047   -1.1607 C   0  0  0  0  0  0
   -1.6982    6.9464   -1.1581 C   0  0  0  0  0  0
   -2.7537    7.5245   -0.2018 C   0  0  0  0  0  0
   -2.5757    6.9737    1.2222 C   0  0  0  0  0  0
   -2.5915    5.4328    1.2579 C   0  0  0  0  0  0
   -4.3525   -1.3846    0.1527 H   0  0  0  0  0  0
    0.4036   -2.9411    0.0917 H   0  0  0  0  0  0
   -1.4569   -4.5525    0.2079 H   0  0  0  0  0  0
   -3.7838   -3.7941    0.2394 H   0  0  0  0  0  0
   -3.0601    1.1829   -0.0046 H   0  0  0  0  0  0
   -2.5108    2.9052    0.6139 H   0  0  0  0  0  0
   -0.6220    5.0613    0.6337 H   0  0  0  0  0  0
   -0.8637    5.0565   -1.7813 H   0  0  0  0  0  0
   -2.6098    5.0658   -1.6412 H   0  0  0  0  0  0
   -0.7113    7.3104   -0.8684 H   0  0  0  0  0  0
   -1.8715    7.3173   -2.1691 H   0  0  0  0  0  0
   -2.6875    8.6132   -0.1903 H   0  0  0  0  0  0
   -3.7527    7.2827   -0.5675 H   0  0  0  0  0  0
   -1.6311    7.3336    1.6329 H   0  0  0  0  0  0
   -3.3574    7.3674    1.8729 H   0  0  0  0  0  0
   -3.6052    5.1044    1.0227 H   0  0  0  0  0  0
   -2.3774    5.0949    2.2731 H   0  0  0  0  0  0
    5.7783   -0.7992   -0.9407 C   0  0  0  0  0  0
    4.4494   -1.2206   -1.2382 O   0  0  0  0  0  0
    3.4305   -0.5365   -0.6159 C   0  0  0  0  0  0
    3.5717    0.4645    0.2271 N   0  0  0  0  0  0
    2.3329    0.7934    0.5582 C   0  0  0  0  0  0
    1.3701    0.0043   -0.0692 C   0  0  0  0  0  0
    2.1180   -0.8558   -0.8303 N   0  0  0  0  0  0
    6.4864   -1.4150   -1.4951 H   0  0  0  0  0  0
    6.0042   -0.9075    0.1214 H   0  0  0  0  0  0
    5.9436    0.2395   -1.2315 H   0  0  0  0  0  0
    2.1323    1.5994    1.2488 H   0  0  0  0  0  0
    1.7685   -1.5841   -1.4360 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 38 42  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 40 41  2  0  0  0
 40 46  1  0  0  0
 41 42  1  0  0  0
 42 47  1  0  0  0
M  END
> <s_m_entry_id>
7621

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34115.3883376447

> <r_psp_Prime_Solv_GB>
-5182.72492952001

> <r_psp_Prime_Coulomb>
-26472.3631834114

> <r_psp_Prime_vdW>
-4062.24831302996

> <r_psp_Prime_Covalent>
4422.24487192406

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.90790576946

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.136343850314

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.458627473923

> <r_psp_Prime_Bond_SGB>
49968.3643729473

> <r_psp_Prime_Angle_Covalent>
2228.19395811949

> <r_psp_Prime_Angle_SGB>
-21651.3968393045

> <r_psp_Prime_Torsion_Covalent>
1726.59228633064

> <r_psp_Prime_NB14_LJ>
4238.55056040707

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25566.0389286725

> <r_psp_Prime_NB14_SGB>
-15622.3994549788

> <r_psp_Prime_NBShort_LJ>
-7885.67088497714

> <r_psp_Prime_NBShort_Lipo>
-2173.90790576946

> <r_psp_Prime_NBShort_Elec>
-53055.002295701

> <r_psp_Prime_NBShort_SGB>
18021.8256280266

> <r_psp_Prime_NBLong_LJ>
-415.127988459883

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.60018361699

> <r_psp_Prime_NBLong_SGB>
-1158.5578340878

> <r_psp_Prime_Self_SGB>
-34740.5608021228

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
545

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11PYzFbbkhdW2NIXWMobjEpLWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.4487

> <r_epik_Ionization_Penalty_Charging>
  0.4487

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.448658825835425

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
39.185811

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,53989943-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
240

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.84081430024618

> <r_i_glide_ligand_efficiency>
-0.353632572009847

> <r_i_glide_ligand_efficiency_sa>
-1.03402791225716

> <r_i_glide_ligand_efficiency_ln>
-2.09553792698375

> <r_i_glide_gscore>
-8.84081430024618

> <r_i_glide_evdw>
-42.4542770385742

> <r_i_glide_ecoul>
-1.56665682792664

> <r_i_glide_energy>
-44.0209338665009

> <r_i_glide_einternal>
5.21879005432129

> <r_i_glide_emodel>
-62.9196415038275

> <i_i_glide_confnum>
37

> <i_i_glide_posenum>
54

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
53989943

> <s_rge_R1_s_m_title>
53989943

> <s_rge_R1_s_m_entry_id>
16149

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.131

> <s_rge_R1_s_m_smiles>
[*]c1cnc([nH]1)OC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
70

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
131

> <r_rge_R1_r_sd_MW>
98.1032

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
37.91

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.2281

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
COc1ncc[nH]1

> <i_rge_R1_i_sd_canvasUID>
79

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
COc1ncc[nH]1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
c182bc0b0d7262fd737784ac260a2ddacbbfd9b1551bf7723ba40aae

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-39.2887870095146

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.57080601776761

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.92796266990172

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0387387671330544

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.9537402752121

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
38.6291923342978

> <r_psp_MMGBSA_dG_Bind_vdW>
-51.2826569535096

> <r_psp_Lig_Strain_Energy>
3.40913833224482

> <r_psp_Lig_Strain_Coulomb>
0.633260159437729

> <r_psp_Lig_Strain_Covalent>
1.92816353801432

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0020805288914596

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.0254892709315158

> <r_psp_Lig_Strain_vdW>
0.820144834969801

> <r_psp_Ligand_Energy>
19.1514900986236

> <r_psp_Ligand_Coulomb>
-6.87656345067989

> <r_psp_Ligand_Covalent>
29.9103834327441

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.42953315676453

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-14.8023414917206

> <r_psp_Ligand_vdW>
12.3495447650445

> <r_psp_Complex_Energy>
-34115.3883376447

> <r_psp_Complex_Coulomb>
-26472.3631834114

> <r_psp_Complex_Covalent>
4422.24487192406

> <r_psp_Complex_Hbond>
-550.136343850314

> <r_psp_Complex_Lipo>
-2173.90790576946

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5182.72492952001

> <r_psp_Complex_vdW>
-4062.24831302996

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-42.6979253417085

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-7.20406617724439

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.038738767132827

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.9558208040985

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
38.6037030633679

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-52.1028017884842

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.57155148038059

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.35732722057088

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.31261991119211

> <r_i_glide_lipo>
-4.70158405211114

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.4420851170755

> <r_i_glide_erotb>
0.660567245058171

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
505

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   338.408

> <r_qp_dipole>
     7.946

> <r_qp_SASA>
   635.328

> <r_qp_FOSA>
   334.669

> <r_qp_FISA>
    78.672

> <r_qp_PISA>
   221.987

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1102.775

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0572601

> <r_qp_ACxDN^.5/SA>
   0.0109049

> <r_qp_glob>
   0.8125029

> <r_qp_QPpolrz>
    38.173

> <r_qp_QPlogPC16>
    11.239

> <r_qp_QPlogPoct>
    19.535

> <r_qp_QPlogPw>
    10.965

> <r_qp_QPlogPo/w>
     3.841

> <r_qp_QPlogS>
    -5.559

> <r_qp_CIQPlogS>
    -5.098

> <r_qp_QPlogHERG>
    -5.625

> <r_qp_QPPCaco>
  1777.689

> <r_qp_QPlogBB>
    -0.412

> <r_qp_QPPMDCK>
   921.328

> <r_qp_QPlogKp>
    -1.899

> <r_qp_IP(eV)>
     8.068

> <r_qp_EA(eV)>
     0.635

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.540

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    80.763

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0117739323986968

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,53989943
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.2474   -1.7295    0.2679 C   0  0  0  0  0  0
   -2.1964   -0.8092    0.1865 C   0  0  0  0  0  0
   -0.8330   -1.2143    0.1191 C   0  0  0  0  0  0
   -0.5349   -2.5879    0.1352 C   0  0  0  0  0  0
   -1.5807   -3.5055    0.2172 C   0  0  0  0  0  0
   -2.9056   -3.0821    0.2822 C   0  0  0  0  0  0
   -0.0574   -0.0073    0.0483 C   0  0  0  0  0  0
   -0.9234    1.0900    0.0678 C   0  0  0  0  0  0
   -2.2019    0.5698    0.1444 N   0  0  0  0  0  0
   -0.6385    2.5060   -0.0622 C   0  0  0  0  0  0
   -1.6404    3.3245    0.3186 N   0  0  0  0  0  0
    0.4497    2.9081   -0.4760 O   0  0  0  0  0  0
   -1.6164    4.7880    0.2757 C   0  0  0  0  0  0
   -1.6038    5.4030   -1.1499 C   0  0  0  0  0  0
   -1.6383    6.9442   -1.1606 C   0  0  0  0  0  0
   -2.7726    7.5097   -0.2912 C   0  0  0  0  0  0
   -2.6888    6.9754    1.1475 C   0  0  0  0  0  0
   -2.6787    5.4350    1.1974 C   0  0  0  0  0  0
   -4.2802   -1.4169    0.3158 H   0  0  0  0  0  0
    0.4876   -2.9323    0.0849 H   0  0  0  0  0  0
   -1.3598   -4.5629    0.2303 H   0  0  0  0  0  0
   -3.6903   -3.8220    0.3443 H   0  0  0  0  0  0
   -3.0166    1.1658    0.1536 H   0  0  0  0  0  0
   -2.5202    2.9090    0.5859 H   0  0  0  0  0  0
   -0.6635    5.0874    0.7199 H   0  0  0  0  0  0
   -0.7272    5.0655   -1.7045 H   0  0  0  0  0  0
   -2.4787    5.0449   -1.6946 H   0  0  0  0  0  0
   -0.6824    7.3282   -0.8007 H   0  0  0  0  0  0
   -1.7417    7.3045   -2.1849 H   0  0  0  0  0  0
   -2.7293    8.5995   -0.2862 H   0  0  0  0  0  0
   -3.7372    7.2440   -0.7267 H   0  0  0  0  0  0
   -1.7843    7.3577    1.6232 H   0  0  0  0  0  0
   -3.5239    7.3591    1.7347 H   0  0  0  0  0  0
   -3.6673    5.0869    0.8933 H   0  0  0  0  0  0
   -2.5325    5.1097    2.2286 H   0  0  0  0  0  0
    2.4479   -1.9152   -2.9783 C   0  0  0  0  0  0
    1.5438   -1.2807   -2.0781 O   0  0  0  0  0  0
    2.0970   -0.5690   -1.0357 C   0  0  0  0  0  0
    3.3880   -0.3675   -0.8510 N   0  0  0  0  0  0
    3.4622    0.3575    0.2515 C   0  0  0  0  0  0
    2.2092    0.6211    0.7830 C   0  0  0  0  0  0
    1.3153    0.0156   -0.0639 N   0  0  0  0  0  0
    1.8825   -2.4561   -3.7368 H   0  0  0  0  0  0
    3.0852   -2.6357   -2.4630 H   0  0  0  0  0  0
    3.0796   -1.1875   -3.4900 H   0  0  0  0  0  0
    4.4086    0.6844    0.6565 H   0  0  0  0  0  0
    1.8811    1.1687    1.6546 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 38 42  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 40 41  2  0  0  0
 40 46  1  0  0  0
 41 42  1  0  0  0
 41 47  1  0  0  0
M  END
> <s_m_entry_id>
7795

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34111.4741135732

> <r_psp_Prime_Solv_GB>
-5190.50386835766

> <r_psp_Prime_Coulomb>
-26463.5545949771

> <r_psp_Prime_vdW>
-4060.24612882314

> <r_psp_Prime_Covalent>
4421.55626425193

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2172.37337455545

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.09987712427

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.06532232258

> <r_psp_Prime_Bond_SGB>
49973.1755950384

> <r_psp_Prime_Angle_Covalent>
2226.12276794593

> <r_psp_Prime_Angle_SGB>
-21649.585950654

> <r_psp_Prime_Torsion_Covalent>
1727.36817398342

> <r_psp_Prime_NB14_LJ>
4238.6928877551

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25616.571879857

> <r_psp_Prime_NB14_SGB>
-15637.3676096377

> <r_psp_Prime_NBShort_LJ>
-7884.23300193058

> <r_psp_Prime_NBShort_Lipo>
-2172.37337455545

> <r_psp_Prime_NBShort_Elec>
-53098.675344076

> <r_psp_Prime_NBShort_SGB>
18031.1386641258

> <r_psp_Prime_NBLong_LJ>
-414.70601464766

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.54886924194

> <r_psp_Prime_NBLong_SGB>
-1164.80091226744

> <r_psp_Prime_Self_SGB>
-34743.0636549628

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
719

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11PYzFuW2NIXVtjSF1uMS1jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0032

> <r_epik_Ionization_Penalty_Charging>
  0.0032

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.00316604470919305

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
38.066827

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,53989943-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
241

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.45867268928428

> <r_i_glide_ligand_efficiency>
-0.338346907571371

> <r_i_glide_ligand_efficiency_sa>
-0.989332358346645

> <r_i_glide_ligand_efficiency_ln>
-2.00495891332581

> <r_i_glide_gscore>
-8.45867268928428

> <r_i_glide_evdw>
-40.7254104614258

> <r_i_glide_ecoul>
-1.08214664459229

> <r_i_glide_energy>
-41.8075571060181

> <r_i_glide_einternal>
3.6926167011261

> <r_i_glide_emodel>
-61.3181300361563

> <i_i_glide_confnum>
23

> <i_i_glide_posenum>
296

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
53989943

> <s_rge_R1_s_m_title>
53989943

> <s_rge_R1_s_m_entry_id>
16150

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.131

> <s_rge_R1_s_m_smiles>
[*]n1ccnc1OC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
70

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
131

> <r_rge_R1_r_sd_MW>
98.1032

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
37.91

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.2281

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
COc1ncc[nH]1

> <i_rge_R1_i_sd_canvasUID>
79

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
COc1ncc[nH]1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
cb58f68a2dc4c7f2b17d08f0585c00ea8c73ae11cc9b17217f44a1d3

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-43.1391868561914

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.19394900501356

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.49181126439817

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00227204108921342

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.7232385759885

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.4358955471616

> <r_psp_MMGBSA_dG_Bind_vdW>
-49.1474340455798

> <r_psp_Lig_Strain_Energy>
6.03164628958174

> <r_psp_Lig_Strain_Coulomb>
-1.02118532772754

> <r_psp_Lig_Strain_Covalent>
4.49201213251029

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0692528426994308

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.255288196795249

> <r_psp_Lig_Strain_vdW>
2.37478413070317

> <r_psp_Ligand_Energy>
26.9161140167969

> <r_psp_Ligand_Coulomb>
1.55516797095626

> <r_psp_Ligand_Covalent>
26.6579271661185

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.12550364197762

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.387983542232

> <r_psp_Ligand_vdW>
12.2165060639317

> <r_psp_Complex_Energy>
-34111.4741135732

> <r_psp_Complex_Coulomb>
-26463.5545949771

> <r_psp_Complex_Covalent>
4421.55626425193

> <r_psp_Complex_Hbond>
-550.09987712427

> <r_psp_Complex_Lipo>
-2172.37337455545

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.50386835766

> <r_psp_Complex_vdW>
-4060.24612882314

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.1708331457194

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.17276367732484

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00227204108898604

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.6539857332841

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.1806073503676

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-51.5222181762874

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.72556747424765

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.58835121137148

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.2252800620267

> <r_i_glide_lipo>
-4.4356394380357

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.48500797654661

> <r_i_glide_erotb>
0.660567245058171

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1146

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   338.408

> <r_qp_dipole>
    10.106

> <r_qp_SASA>
   643.003

> <r_qp_FOSA>
   331.468

> <r_qp_FISA>
    64.351

> <r_qp_PISA>
   247.185

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1116.563

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0914603

> <r_qp_ACxDN^.5/SA>
   0.0087975

> <r_qp_glob>
   0.8094818

> <r_qp_QPpolrz>
    38.965

> <r_qp_QPlogPC16>
    11.223

> <r_qp_QPlogPoct>
    18.788

> <r_qp_QPlogPw>
     9.593

> <r_qp_QPlogPo/w>
     4.266

> <r_qp_QPlogS>
    -5.896

> <r_qp_CIQPlogS>
    -5.212

> <r_qp_QPlogHERG>
    -5.794

> <r_qp_QPPCaco>
  2430.322

> <r_qp_QPlogBB>
    -0.272

> <r_qp_QPPMDCK>
  1291.835

> <r_qp_QPlogKp>
    -1.547

> <r_qp_IP(eV)>
     8.357

> <r_qp_EA(eV)>
     0.908

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.674

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    68.927

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0122245035437026

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,53989943
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.2488    1.6349    0.1965 C   0  0  0  0  0  0
   -2.1976    0.7117    0.1692 C   0  0  0  0  0  0
   -0.8346    1.1042    0.0546 C   0  0  0  0  0  0
   -0.5399    2.4760   -0.0327 C   0  0  0  0  0  0
   -1.5835    3.3995   -0.0061 C   0  0  0  0  0  0
   -2.9076    2.9843    0.1056 C   0  0  0  0  0  0
   -0.0304   -0.0905    0.0602 C   0  0  0  0  0  0
   -0.9173   -1.1691    0.1664 C   0  0  0  0  0  0
   -2.1978   -0.6602    0.2451 N   0  0  0  0  0  0
   -0.6189   -2.5823    0.2860 C   0  0  0  0  0  0
   -1.6500   -3.4077    0.0120 N   0  0  0  0  0  0
    0.5030   -2.9792    0.6036 O   0  0  0  0  0  0
   -1.6176   -4.8704    0.0772 C   0  0  0  0  0  0
   -1.4797   -5.4609    1.5065 C   0  0  0  0  0  0
   -1.4995   -7.0018    1.5441 C   0  0  0  0  0  0
   -2.6983   -7.5900    0.7827 C   0  0  0  0  0  0
   -2.7455   -7.0764   -0.6653 C   0  0  0  0  0  0
   -2.7516   -5.5368   -0.7388 C   0  0  0  0  0  0
   -4.2801    1.3264    0.2852 H   0  0  0  0  0  0
    0.4819    2.8162   -0.1179 H   0  0  0  0  0  0
   -1.3617    4.4547   -0.0721 H   0  0  0  0  0  0
   -3.6913    3.7275    0.1238 H   0  0  0  0  0  0
   -3.0036   -1.2587    0.3526 H   0  0  0  0  0  0
   -2.5502   -2.9972   -0.1861 H   0  0  0  0  0  0
   -0.7046   -5.1741   -0.4416 H   0  0  0  0  0  0
   -0.5623   -5.1081    1.9796 H   0  0  0  0  0  0
   -2.3082   -5.0993    2.1176 H   0  0  0  0  0  0
   -0.5738   -7.3843    1.1115 H   0  0  0  0  0  0
   -1.5133   -7.3464    2.5788 H   0  0  0  0  0  0
   -2.6439   -8.6792    0.7888 H   0  0  0  0  0  0
   -3.6245   -7.3267    1.2961 H   0  0  0  0  0  0
   -1.8837   -7.4608   -1.2133 H   0  0  0  0  0  0
   -3.6264   -7.4742   -1.1707 H   0  0  0  0  0  0
   -3.7127   -5.1892   -0.3558 H   0  0  0  0  0  0
   -2.6966   -5.2266   -1.7834 H   0  0  0  0  0  0
    1.4831   -0.1012   -0.0375 C   0  0  0  0  0  0
    2.0232    0.1810    1.2519 O   0  0  0  0  0  0
    3.3940    0.1903    1.3677 C   0  0  0  0  0  0
    4.2562   -0.0137    0.3905 N   0  0  0  0  0  0
    5.4453    0.0852    0.9652 C   0  0  0  0  0  0
    5.3506    0.3581    2.3238 C   0  0  0  0  0  0
    4.0068    0.4238    2.5690 N   0  0  0  0  0  0
    3.5552    0.6049    3.4538 H   0  0  0  0  0  0
    1.8554   -1.0603   -0.4000 H   0  0  0  0  0  0
    1.8206    0.6480   -0.7562 H   0  0  0  0  0  0
    6.3592   -0.0398    0.4031 H   0  0  0  0  0  0
    6.0809    0.5042    3.1061 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 38 42  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 40 41  2  0  0  0
 40 46  1  0  0  0
 41 42  1  0  0  0
 41 47  1  0  0  0
 42 43  1  0  0  0
M  END
> <s_m_entry_id>
7649

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34129.5010761832

> <r_psp_Prime_Solv_GB>
-5187.42651436233

> <r_psp_Prime_Coulomb>
-26482.4296409241

> <r_psp_Prime_vdW>
-4060.9148748761

> <r_psp_Prime_Covalent>
4420.59897979725

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2172.47610880617

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.600357977861

> <r_psp_Prime_Packing>
-55.8446674735592

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.482684328564

> <r_psp_Prime_Bond_SGB>
49972.5586881761

> <r_psp_Prime_Angle_Covalent>
2227.21866709392

> <r_psp_Prime_Angle_SGB>
-21652.1306383028

> <r_psp_Prime_Torsion_Covalent>
1725.89762837477

> <r_psp_Prime_NB14_LJ>
4239.32890278571

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25571.6610395185

> <r_psp_Prime_NB14_SGB>
-15624.7797901933

> <r_psp_Prime_NBShort_LJ>
-7885.49039777501

> <r_psp_Prime_NBShort_Lipo>
-2172.47610880617

> <r_psp_Prime_NBShort_Elec>
-53072.8978122312

> <r_psp_Prime_NBShort_SGB>
18023.7783309574

> <r_psp_Prime_NBLong_LJ>
-414.753379886805

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.80713178858

> <r_psp_Prime_NBLong_SGB>
-1162.09561856362

> <r_psp_Prime_Self_SGB>
-34744.7574864361

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
573

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W25IXTFbY0hdW2NIXW5jMU9bQ0gyXWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
0.999999994877493

> <r_epik_Ionization_Penalty>
  0.4496

> <r_epik_Ionization_Penalty_Charging>
  0.4496

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.1105

> <r_epik_Charging_Adjusted_Penalty>
0.560122996928768

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
38.271229

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,53989943-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
238

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-9.64239489348803

> <r_i_glide_ligand_efficiency>
-0.385695795739521

> <r_i_glide_ligand_efficiency_sa>
-1.12778134708642

> <r_i_glide_ligand_efficiency_ln>
-2.28553654901404

> <r_i_glide_gscore>
-9.75289489348803

> <r_i_glide_evdw>
-47.4994049072266

> <r_i_glide_ecoul>
-2.94547748565674

> <r_i_glide_energy>
-50.4448823928833

> <r_i_glide_einternal>
3.26804614067078

> <r_i_glide_emodel>
-77.6242439202783

> <i_i_glide_confnum>
6

> <i_i_glide_posenum>
152

> <r_i_glide_eff_state_penalty>
0.1105

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
53989943

> <s_rge_R1_s_m_title>
53989943

> <s_rge_R1_s_m_entry_id>
16147

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.131

> <s_rge_R1_s_m_smiles>
[*]COc1ncc[nH]1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
70

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
131

> <r_rge_R1_r_sd_MW>
98.1032

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
37.91

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.2281

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
COc1ncc[nH]1

> <i_rge_R1_i_sd_canvasUID>
79

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
COc1ncc[nH]1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
53e405f8351c646456554ff49ac369ded493658b28522092dc49f847

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-45.4011943329751

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-8.93631661973632

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.46341467172715

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.502752894679588

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.8604976657393

> <r_psp_MMGBSA_dG_Bind_Packing>
-2.50463502879938e-005

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
32.7646636093878

> <r_psp_MMGBSA_dG_Bind_vdW>
-50.329680387495

> <r_psp_Lig_Strain_Energy>
4.6328830438899

> <r_psp_Lig_Strain_Coulomb>
0.807050431612161

> <r_psp_Lig_Strain_Covalent>
2.46361553983886

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.00506365093895833

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.0441321833834252

> <r_psp_Lig_Strain_vdW>
1.40128560488336

> <r_psp_Ligand_Energy>
11.1511588835307

> <r_psp_Ligand_Coulomb>
-14.5775103613891

> <r_psp_Ligand_Covalent>
27.7290393041156

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.09097880295178

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-13.6393976091253

> <r_psp_Ligand_vdW>
12.7300063528813

> <r_psp_Complex_Energy>
-34129.5010761832

> <r_psp_Complex_Coulomb>
-26482.4296409241

> <r_psp_Complex_Covalent>
4420.59897979725

> <r_psp_Complex_Hbond>
-550.600357977861

> <r_psp_Complex_Lipo>
-2172.47610880617

> <r_psp_Complex_Packing>
-55.8446674735592

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.42651436233

> <r_psp_Complex_vdW>
-4060.9148748761

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.0340773768185

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-9.74336705138921

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.502752894679361

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.8655613166734

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-2.50463503377318e-005

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
32.8087957927737

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-51.7309659923826

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.81604777331901

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.72407165997851

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.7614436209185

> <r_i_glide_lipo>
-4.56245239697763

> <r_i_glide_hbond>
-0.29275238703199

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-3.07174910885584

> <r_i_glide_erotb>
0.990850867587256

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
29

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   338.408

> <r_qp_dipole>
     7.560

> <r_qp_SASA>
   651.184

> <r_qp_FOSA>
   262.107

> <r_qp_FISA>
    97.973

> <r_qp_PISA>
   291.104

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1122.858

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0508996

> <r_qp_ACxDN^.5/SA>
   0.0106394

> <r_qp_glob>
   0.8023138

> <r_qp_QPpolrz>
    38.352

> <r_qp_QPlogPC16>
    12.061

> <r_qp_QPlogPoct>
    19.616

> <r_qp_QPlogPw>
    11.164

> <r_qp_QPlogPo/w>
     3.908

> <r_qp_QPlogS>
    -5.507

> <r_qp_CIQPlogS>
    -5.098

> <r_qp_QPlogHERG>
    -6.119

> <r_qp_QPPCaco>
  1166.322

> <r_qp_QPlogBB>
    -0.753

> <r_qp_QPPMDCK>
   584.215

> <r_qp_QPlogKp>
    -1.820

> <r_qp_IP(eV)>
     8.524

> <r_qp_EA(eV)>
     0.509

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.502

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    83.026

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.01593519772436

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,53989945
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.3221   -1.7060    0.1012 C   0  0  0  0  0  0
   -2.2601   -0.7977    0.0280 C   0  0  0  0  0  0
   -0.8971   -1.2095    0.0043 C   0  0  0  0  0  0
   -0.6170   -2.5869    0.0659 C   0  0  0  0  0  0
   -1.6717   -3.4948    0.1416 C   0  0  0  0  0  0
   -2.9939   -3.0603    0.1576 C   0  0  0  0  0  0
   -0.0858   -0.0191   -0.0795 C   0  0  0  0  0  0
   -0.9663    1.0732   -0.0858 C   0  0  0  0  0  0
   -2.2521    0.5751   -0.0385 N   0  0  0  0  0  0
   -0.6831    2.4856   -0.2411 C   0  0  0  0  0  0
   -1.6163    3.3084    0.2794 N   0  0  0  0  0  0
    0.3418    2.8812   -0.7983 O   0  0  0  0  0  0
   -1.5808    4.7720    0.2487 C   0  0  0  0  0  0
   -1.7655    5.4033   -1.1575 C   0  0  0  0  0  0
   -1.7755    6.9446   -1.1465 C   0  0  0  0  0  0
   -2.7630    7.5151   -0.1158 C   0  0  0  0  0  0
   -2.4826    6.9612    1.2903 C   0  0  0  0  0  0
   -2.4893    5.4204    1.3214 C   0  0  0  0  0  0
   -4.3525   -1.3824    0.1157 H   0  0  0  0  0  0
    0.4013   -2.9459    0.0584 H   0  0  0  0  0  0
   -1.4603   -4.5530    0.1893 H   0  0  0  0  0  0
   -3.7864   -3.7922    0.2160 H   0  0  0  0  0  0
   -3.0584    1.1824   -0.0616 H   0  0  0  0  0  0
   -2.4528    2.8975    0.6666 H   0  0  0  0  0  0
   -0.5695    5.0551    0.5529 H   0  0  0  0  0  0
   -0.9840    5.0600   -1.8366 H   0  0  0  0  0  0
   -2.7155    5.0642   -1.5735 H   0  0  0  0  0  0
   -0.7713    7.3090   -0.9238 H   0  0  0  0  0  0
   -2.0192    7.3200   -2.1410 H   0  0  0  0  0  0
   -2.7022    8.6040   -0.1059 H   0  0  0  0  0  0
   -3.7842    7.2683   -0.4102 H   0  0  0  0  0  0
   -1.5140    7.3253    1.6363 H   0  0  0  0  0  0
   -3.2199    7.3483    1.9947 H   0  0  0  0  0  0
   -3.5166    5.0892    1.1603 H   0  0  0  0  0  0
   -2.1997    5.0797    2.3166 H   0  0  0  0  0  0
    4.2789    2.3789    1.4200 C   0  0  0  0  0  0
    4.5057    1.2007    0.6485 O   0  0  0  0  0  0
    3.3986    0.5248    0.1860 C   0  0  0  0  0  0
    3.4287   -0.5660   -0.6702 C   0  0  0  0  0  0
    2.1166   -0.8955   -0.8641 N   0  0  0  0  0  0
    1.3783   -0.0053   -0.1270 C   0  0  0  0  0  0
    2.1487    0.8486    0.5113 N   0  0  0  0  0  0
    1.7590   -1.6424   -1.4422 H   0  0  0  0  0  0
    5.2357    2.8300    1.6829 H   0  0  0  0  0  0
    3.7520    2.1525    2.3484 H   0  0  0  0  0  0
    3.7058    3.1203    0.8606 H   0  0  0  0  0  0
    4.2298   -1.1124   -1.1453 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 46  1  0  0  0
 37 38  1  0  0  0
 38 42  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 43  1  0  0  0
 41 42  2  0  0  0
M  END
> <s_m_entry_id>
7675

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34118.0037033645

> <r_psp_Prime_Solv_GB>
-5182.55556022349

> <r_psp_Prime_Coulomb>
-26475.5466998348

> <r_psp_Prime_vdW>
-4062.64251357465

> <r_psp_Prime_Covalent>
4421.3950923819

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2172.26153936186

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.139948764022

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.312248375481

> <r_psp_Prime_Bond_SGB>
49971.3674652841

> <r_psp_Prime_Angle_Covalent>
2226.47689192939

> <r_psp_Prime_Angle_SGB>
-21653.9171788818

> <r_psp_Prime_Torsion_Covalent>
1727.60595207703

> <r_psp_Prime_NB14_LJ>
4238.41176481515

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25568.7018959838

> <r_psp_Prime_NB14_SGB>
-15622.3673301246

> <r_psp_Prime_NBShort_LJ>
-7885.86229060151

> <r_psp_Prime_NBShort_Lipo>
-2172.26153936186

> <r_psp_Prime_NBShort_Elec>
-53060.1606936464

> <r_psp_Prime_NBShort_SGB>
18021.6509362693

> <r_psp_Prime_NBLong_LJ>
-415.191987788287

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1015.91209782776

> <r_psp_Prime_NBLong_SGB>
-1157.60639812701

> <r_psp_Prime_Self_SGB>
-34741.6830546435

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
599

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11PYzFbY0hdW25IXWMobjEpLWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0191

> <r_epik_Ionization_Penalty_Charging>
  0.0191

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.0191433267039223

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
40.643199

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,53989945-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
245

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.75120443594027

> <r_i_glide_ligand_efficiency>
-0.350048177437611

> <r_i_glide_ligand_efficiency_sa>
-1.02354707895844

> <r_i_glide_ligand_efficiency_ln>
-2.07429770375232

> <r_i_glide_gscore>
-8.75120443594027

> <r_i_glide_evdw>
-42.3148040771484

> <r_i_glide_ecoul>
-1.50438976287842

> <r_i_glide_energy>
-43.8191938400269

> <r_i_glide_einternal>
2.35765600204468

> <r_i_glide_emodel>
-64.5972293806419

> <i_i_glide_confnum>
29

> <i_i_glide_posenum>
43

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
53989945

> <s_rge_R1_s_m_title>
53989945

> <s_rge_R1_s_m_entry_id>
16154

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.132

> <s_rge_R1_s_m_smiles>
[*]c1nc(c[nH]1)OC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
71

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
132

> <r_rge_R1_r_sd_MW>
98.1032

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
37.91

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.228

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
COc1c[nH]cn1

> <i_rge_R1_i_sd_canvasUID>
80

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
COc1c[nH]cn1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
33466df93871d68b1d05db65f26d5ebd62ac9f10449f7cd40b69b31f

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-38.443815192848

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-7.15628450116128

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.9243116583848

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0423436808414408

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.6596310742912

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
38.8697416686737

> <r_psp_MMGBSA_dG_Bind_vdW>
-51.3796092635139

> <r_psp_Lig_Strain_Energy>
3.17408494028891

> <r_psp_Lig_Strain_Coulomb>
0.433689624422279

> <r_psp_Lig_Strain_Covalent>
1.92451252649684

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.00569026816216334

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.0584154620008235

> <r_psp_Lig_Strain_vdW>
0.763157595531112

> <r_psp_Ligand_Energy>
15.6911525621389

> <r_psp_Ligand_Coulomb>
-9.47460139064925

> <r_psp_Ligand_Covalent>
29.0642549021018

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.07727595009164

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-14.8735215295727

> <r_psp_Ligand_vdW>
12.0522965303507

> <r_psp_Complex_Energy>
-34118.0037033645

> <r_psp_Complex_Coulomb>
-26475.5466998348

> <r_psp_Complex_Covalent>
4421.3950923819

> <r_psp_Complex_Hbond>
-550.139948764022

> <r_psp_Complex_Lipo>
-2172.26153936186

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5182.55556022349

> <r_psp_Complex_vdW>
-4062.64251357465

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-41.617900133082

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-7.58997412562167

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0423436808412134

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.653940806124

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
38.8113262066745

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-52.1427668590495

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.53775260771392

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.30662891157088

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.1123362688801

> <r_i_glide_lipo>
-4.76282395824583

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.30754905446343

> <r_i_glide_erotb>
0.660567245058171

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
625

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   338.408

> <r_qp_dipole>
     8.454

> <r_qp_SASA>
   631.839

> <r_qp_FOSA>
   324.282

> <r_qp_FISA>
    64.829

> <r_qp_PISA>
   242.728

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1103.771

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0647536

> <r_qp_ACxDN^.5/SA>
   0.0109651

> <r_qp_glob>
   0.8174812

> <r_qp_QPpolrz>
    38.411

> <r_qp_QPlogPC16>
    11.299

> <r_qp_QPlogPoct>
    19.705

> <r_qp_QPlogPw>
    11.004

> <r_qp_QPlogPo/w>
     3.970

> <r_qp_QPlogS>
    -5.499

> <r_qp_CIQPlogS>
    -5.098

> <r_qp_QPlogHERG>
    -5.643

> <r_qp_QPPCaco>
  2405.062

> <r_qp_QPlogBB>
    -0.264

> <r_qp_QPPMDCK>
  1277.328

> <r_qp_QPlogKp>
    -1.571

> <r_qp_IP(eV)>
     8.143

> <r_qp_EA(eV)>
     0.618

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.546

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    78.436

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0287873895597986

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,53989945
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.2811   -1.7264    0.2044 C   0  0  0  0  0  0
   -2.2292   -0.8057    0.1374 C   0  0  0  0  0  0
   -0.8660   -1.2114    0.0657 C   0  0  0  0  0  0
   -0.5690   -2.5852    0.0615 C   0  0  0  0  0  0
   -1.6157   -3.5029    0.1287 C   0  0  0  0  0  0
   -2.9404   -3.0794    0.1987 C   0  0  0  0  0  0
   -0.0891   -0.0049    0.0161 C   0  0  0  0  0  0
   -0.9542    1.0933    0.0460 C   0  0  0  0  0  0
   -2.2333    0.5740    0.1152 N   0  0  0  0  0  0
   -0.6653    2.5099   -0.0667 C   0  0  0  0  0  0
   -1.6675    3.3286    0.3135 N   0  0  0  0  0  0
    0.4278    2.9125   -0.4664 O   0  0  0  0  0  0
   -1.6301    4.7927    0.2919 C   0  0  0  0  0  0
   -1.5982    5.4294   -1.1237 C   0  0  0  0  0  0
   -1.6030    6.9709   -1.1078 C   0  0  0  0  0  0
   -2.7337    7.5429   -0.2377 C   0  0  0  0  0  0
   -2.6744    6.9808    1.1917 C   0  0  0  0  0  0
   -2.6919    5.4396    1.2140 C   0  0  0  0  0  0
   -4.3135   -1.4133    0.2567 H   0  0  0  0  0  0
    0.4532   -2.9303    0.0105 H   0  0  0  0  0  0
   -1.3961   -4.5606    0.1276 H   0  0  0  0  0  0
   -3.7257   -3.8195    0.2493 H   0  0  0  0  0  0
   -3.0472    1.1709    0.1334 H   0  0  0  0  0  0
   -2.5538    2.9159    0.5627 H   0  0  0  0  0  0
   -0.6774    5.0737    0.7485 H   0  0  0  0  0  0
   -0.7247    5.0849   -1.6788 H   0  0  0  0  0  0
   -2.4760    5.0959   -1.6794 H   0  0  0  0  0  0
   -0.6432    7.3294   -0.7326 H   0  0  0  0  0  0
   -1.6897    7.3515   -2.1261 H   0  0  0  0  0  0
   -2.6686    8.6314   -0.2119 H   0  0  0  0  0  0
   -3.6991    7.3046   -0.6866 H   0  0  0  0  0  0
   -1.7677    7.3383    1.6823 H   0  0  0  0  0  0
   -3.5081    7.3695    1.7776 H   0  0  0  0  0  0
   -3.6829    5.1126    0.8947 H   0  0  0  0  0  0
   -2.5611    5.0934    2.2405 H   0  0  0  0  0  0
    5.8218    0.4618    0.0766 C   0  0  0  0  0  0
    4.6251    0.7689    0.7887 O   0  0  0  0  0  0
    3.4338    0.3500    0.2396 C   0  0  0  0  0  0
    2.1780    0.6099    0.7675 C   0  0  0  0  0  0
    1.2827    0.0183   -0.0858 N   0  0  0  0  0  0
    2.0617   -0.5565   -1.0598 C   0  0  0  0  0  0
    3.3471   -0.3651   -0.8787 N   0  0  0  0  0  0
    6.6786    0.8563    0.6227 H   0  0  0  0  0  0
    5.8233    0.9154   -0.9159 H   0  0  0  0  0  0
    5.9618   -0.6155   -0.0270 H   0  0  0  0  0  0
    1.8515    1.1490    1.6444 H   0  0  0  0  0  0
    1.6012   -1.0989   -1.8726 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 38 42  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 40 41  1  0  0  0
 41 42  2  0  0  0
 41 47  1  0  0  0
M  END
> <s_m_entry_id>
7782

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34157.2644703069

> <r_psp_Prime_Solv_GB>
-5187.23145279377

> <r_psp_Prime_Coulomb>
-26509.6471186151

> <r_psp_Prime_vdW>
-4060.51970242117

> <r_psp_Prime_Covalent>
4418.87768151336

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2172.37538193409

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.115962068563

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.444300974605

> <r_psp_Prime_Bond_SGB>
49976.5155804259

> <r_psp_Prime_Angle_Covalent>
2226.54474696342

> <r_psp_Prime_Angle_SGB>
-21665.0617495817

> <r_psp_Prime_Torsion_Covalent>
1724.88863357533

> <r_psp_Prime_NB14_LJ>
4239.53691545173

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25527.021575961

> <r_psp_Prime_NB14_SGB>
-15613.2162276855

> <r_psp_Prime_NBShort_LJ>
-7884.99459623502

> <r_psp_Prime_NBShort_Lipo>
-2172.37538193409

> <r_psp_Prime_NBShort_Elec>
-53053.8109067351

> <r_psp_Prime_NBShort_SGB>
18019.5391364195

> <r_psp_Prime_NBLong_LJ>
-415.062021637883

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.14221215891

> <r_psp_Prime_NBLong_SGB>
-1162.40180570987

> <r_psp_Prime_Self_SGB>
-34742.6063866621

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
706

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1uKFtjSF1uMylbY0hdYzNPW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0032

> <r_epik_Ionization_Penalty_Charging>
  0.0032

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.00316604470919305

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.128896

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,53989945-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
244

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.8696643951962

> <r_i_glide_ligand_efficiency>
-0.354786575807848

> <r_i_glide_ligand_efficiency_sa>
-1.03740223982886

> <r_i_glide_ligand_efficiency_ln>
-2.10237626405449

> <r_i_glide_gscore>
-8.8696643951962

> <r_i_glide_evdw>
-42.1697616577148

> <r_i_glide_ecoul>
-0.746789515018463

> <r_i_glide_energy>
-42.9165511727333

> <r_i_glide_einternal>
1.79728162288666

> <r_i_glide_emodel>
-62.973301406114

> <i_i_glide_confnum>
24

> <i_i_glide_posenum>
300

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
53989945

> <s_rge_R1_s_m_title>
53989945

> <s_rge_R1_s_m_entry_id>
16153

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.132

> <s_rge_R1_s_m_smiles>
n1cn([*])cc1OC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
71

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
132

> <r_rge_R1_r_sd_MW>
98.1032

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
37.91

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.228

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
COc1c[nH]cn1

> <i_rge_R1_i_sd_canvasUID>
80

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
COc1c[nH]cn1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
3ca4de5b12262c651aa9a55bb40841585e2db733b7b10a00237a2763

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-41.4347541007155

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.13041866132698

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.06700914121484

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0183569853821837

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.8781171756386

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
33.3021091437467

> <r_psp_MMGBSA_dG_Bind_vdW>
-49.776979563233

> <r_psp_Lig_Strain_Energy>
3.95212905819406

> <r_psp_Lig_Strain_Coulomb>
-0.631542723030954

> <r_psp_Lig_Strain_Covalent>
2.06721000932787

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0155177986374306

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.255368748556322

> <r_psp_Lig_Strain_vdW>
2.27661082197826

> <r_psp_Ligand_Energy>
-20.5786754724117

> <r_psp_Ligand_Coulomb>
-44.6008860108001

> <r_psp_Ligand_Covalent>
26.4041465507341

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-0.972632420976037

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-13.9817815749272

> <r_psp_Ligand_vdW>
12.5724779835574

> <r_psp_Complex_Energy>
-34157.2644703069

> <r_psp_Complex_Coulomb>
-26509.6471186151

> <r_psp_Complex_Covalent>
4418.87768151336

> <r_psp_Complex_Hbond>
-550.115962068563

> <r_psp_Complex_Lipo>
-2172.37538193409

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.23145279377

> <r_psp_Complex_vdW>
-4060.51970242117

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-45.3868831588552

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.49887593833773

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0183569853819563

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.8625993769961

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
33.0467403951916

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-52.053590385216

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.65739016402862

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.48608524604293

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.82127842125098

> <r_i_glide_lipo>
-4.74816687909743

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.56155825101842

> <r_i_glide_erotb>
0.660567245058171

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
469

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   338.408

> <r_qp_dipole>
    11.227

> <r_qp_SASA>
   639.600

> <r_qp_FOSA>
   334.659

> <r_qp_FISA>
    62.934

> <r_qp_PISA>
   242.006

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1112.186

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.1133342

> <r_qp_ACxDN^.5/SA>
   0.0088444

> <r_qp_glob>
   0.8116619

> <r_qp_QPpolrz>
    38.741

> <r_qp_QPlogPC16>
    11.134

> <r_qp_QPlogPoct>
    19.002

> <r_qp_QPlogPw>
     9.540

> <r_qp_QPlogPo/w>
     4.243

> <r_qp_QPlogS>
    -5.836

> <r_qp_CIQPlogS>
    -5.212

> <r_qp_QPlogHERG>
    -5.734

> <r_qp_QPPCaco>
  2506.666

> <r_qp_QPlogBB>
    -0.254

> <r_qp_QPPMDCK>
  1335.753

> <r_qp_QPlogKp>
    -1.539

> <r_qp_IP(eV)>
     8.272

> <r_qp_EA(eV)>
     1.028

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.663

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    70.323

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0142862548401926

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,53989945
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.1142    1.5814    0.3526 C   0  0  0  0  0  0
   -2.1015    0.6200    0.2610 C   0  0  0  0  0  0
   -0.7306    0.9636    0.0940 C   0  0  0  0  0  0
   -0.3876    2.3248    0.0201 C   0  0  0  0  0  0
   -1.3928    3.2861    0.1101 C   0  0  0  0  0  0
   -2.7258    2.9187    0.2719 C   0  0  0  0  0  0
    0.0267   -0.2603    0.0402 C   0  0  0  0  0  0
   -0.8956   -1.3068    0.1640 C   0  0  0  0  0  0
   -2.1509   -0.7523    0.3099 N   0  0  0  0  0  0
   -0.6465   -2.7319    0.2431 C   0  0  0  0  0  0
   -1.7151   -3.5123   -0.0186 N   0  0  0  0  0  0
    0.4690   -3.1767    0.5169 O   0  0  0  0  0  0
   -1.7337   -4.9764    0.0129 C   0  0  0  0  0  0
   -1.5878   -5.6028    1.4258 C   0  0  0  0  0  0
   -1.6627   -7.1425    1.4311 C   0  0  0  0  0  0
   -2.8982   -7.6702    0.6842 C   0  0  0  0  0  0
   -2.9555   -7.1245   -0.7515 C   0  0  0  0  0  0
   -2.9073   -5.5843   -0.7929 C   0  0  0  0  0  0
   -4.1517    1.3101    0.4814 H   0  0  0  0  0  0
    0.6418    2.6279   -0.1030 H   0  0  0  0  0  0
   -1.1335    4.3332    0.0547 H   0  0  0  0  0  0
   -3.4786    3.6905    0.3381 H   0  0  0  0  0  0
   -2.9736   -1.3226    0.4405 H   0  0  0  0  0  0
   -2.6053   -3.0649   -0.1788 H   0  0  0  0  0  0
   -0.8433   -5.3009   -0.5323 H   0  0  0  0  0  0
   -0.6492   -5.2926    1.8867 H   0  0  0  0  0  0
   -2.3902   -5.2256    2.0619 H   0  0  0  0  0  0
   -0.7613   -7.5475    0.9684 H   0  0  0  0  0  0
   -1.6653   -7.5092    2.4584 H   0  0  0  0  0  0
   -2.8848   -8.7607    0.6667 H   0  0  0  0  0  0
   -3.8031   -7.3842    1.2227 H   0  0  0  0  0  0
   -2.1185   -7.5272   -1.3242 H   0  0  0  0  0  0
   -3.8595   -7.4801   -1.2475 H   0  0  0  0  0  0
   -3.8471   -5.2108   -0.3826 H   0  0  0  0  0  0
   -2.8623   -5.2541   -1.8319 H   0  0  0  0  0  0
    1.5326   -0.3258   -0.1274 C   0  0  0  0  0  0
    2.1436   -0.0842    1.1394 O   0  0  0  0  0  0
    3.5189   -0.1136    1.2045 C   0  0  0  0  0  0
    4.2656    0.0869    2.3581 C   0  0  0  0  0  0
    5.5688   -0.0304    1.9627 N   0  0  0  0  0  0
    5.5279   -0.2894    0.6196 C   0  0  0  0  0  0
    4.3033   -0.3405    0.1516 N   0  0  0  0  0  0
    6.3917    0.0556    2.5422 H   0  0  0  0  0  0
    1.8508   -1.2923   -0.5199 H   0  0  0  0  0  0
    1.8635    0.4219   -0.8506 H   0  0  0  0  0  0
    3.9983    0.2936    3.3837 H   0  0  0  0  0  0
    6.4435   -0.4265    0.0634 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 38 42  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 40 41  1  0  0  0
 40 43  1  0  0  0
 41 42  2  0  0  0
 41 47  1  0  0  0
M  END
> <s_m_entry_id>
7615

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34133.4602803647

> <r_psp_Prime_Solv_GB>
-5187.7435007711

> <r_psp_Prime_Coulomb>
-26485.0329439962

> <r_psp_Prime_vdW>
-4064.27653097718

> <r_psp_Prime_Covalent>
4422.77920523332

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2172.7256753991

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.208299713509

> <r_psp_Prime_Packing>
-55.8446431805517

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.768988648946

> <r_psp_Prime_Bond_SGB>
49972.4481396094

> <r_psp_Prime_Angle_Covalent>
2228.15965963911

> <r_psp_Prime_Angle_SGB>
-21655.5813922743

> <r_psp_Prime_Torsion_Covalent>
1726.85055694527

> <r_psp_Prime_NB14_LJ>
4237.72599944482

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25562.6368714982

> <r_psp_Prime_NB14_SGB>
-15622.0285400239

> <r_psp_Prime_NBShort_LJ>
-7887.01060055886

> <r_psp_Prime_NBShort_Lipo>
-2172.7256753991

> <r_psp_Prime_NBShort_Elec>
-53065.5574449587

> <r_psp_Prime_NBShort_SGB>
18023.6632120377

> <r_psp_Prime_NBLong_LJ>
-414.991929863135

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.88762946435

> <r_psp_Prime_NBLong_SGB>
-1163.85909016952

> <r_psp_Prime_Self_SGB>
-34742.3858299506

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
539

> <i_lp_mmshare_version>
53156

> <s_epik_input>
bjFbY0hdW25IXVtjSF1jMU9bQ0gyXWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0513

> <r_epik_Ionization_Penalty_Charging>
  0.0513

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.0512907317470235

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
37.015965

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,53989945-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
242

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.04695284816968

> <r_i_glide_ligand_efficiency>
-0.321878113926787

> <r_i_glide_ligand_efficiency_sa>
-0.941177313654583

> <r_i_glide_ligand_efficiency_ln>
-1.90736897273365

> <r_i_glide_gscore>
-8.04695284816968

> <r_i_glide_evdw>
-51.2132301330566

> <r_i_glide_ecoul>
-1.72218132019043

> <r_i_glide_energy>
-52.9354114532471

> <r_i_glide_einternal>
8.29208469390869

> <r_i_glide_emodel>
-72.0353421406318

> <i_i_glide_confnum>
35

> <i_i_glide_posenum>
164

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
53989945

> <s_rge_R1_s_m_title>
53989945

> <s_rge_R1_s_m_entry_id>
16151

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.132

> <s_rge_R1_s_m_smiles>
[*]COc1c[nH]cn1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
71

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
132

> <r_rge_R1_r_sd_MW>
98.1032

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
37.91

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.228

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
COc1c[nH]cn1

> <i_rge_R1_i_sd_canvasUID>
80

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
COc1c[nH]cn1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
4b60d0785b49da641188ebe8987eaa40ffc796169fe53b64b5677f62

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-43.3412427927251

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.93555624017245

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.41211647919772

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.110694630327998

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.0423681250181

> <r_psp_MMGBSA_dG_Bind_Packing>
-7.53342831671944e-007

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
33.1845466771883

> <r_psp_MMGBSA_dG_Bind_vdW>
-53.8492862001567

> <r_psp_Lig_Strain_Energy>
6.32916808302824

> <r_psp_Lig_Strain_Coulomb>
0.963502979662305

> <r_psp_Lig_Strain_Covalent>
5.41231734731033

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0183228497333239

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.371426417566667

> <r_psp_Lig_Strain_vdW>
0.343097023355583

> <r_psp_Ligand_Energy>
5.13200316185026

> <r_psp_Ligand_Coulomb>
-19.1815738130325

> <r_psp_Ligand_Covalent>
26.9605629327114

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.15867493659704

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-14.3762670856978

> <r_psp_Ligand_vdW>
12.8879560644663

> <r_psp_Complex_Energy>
-34133.4602803647

> <r_psp_Complex_Coulomb>
-26485.0329439962

> <r_psp_Complex_Covalent>
4422.77920523332

> <r_psp_Complex_Hbond>
-550.208299713509

> <r_psp_Complex_Lipo>
-2172.7256753991

> <r_psp_Complex_Packing>
-55.8446431805517

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.7435007711

> <r_psp_Complex_vdW>
-4064.27653097718

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.6704108756967

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-7.8990592198752

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.110694630327771

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.0240452752796

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-7.53342881409935e-007

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
33.5559730947571

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-54.1923832235166

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.733649711709

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.60047456756351

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.273173374113

> <r_i_glide_lipo>
-4.51045663868867

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.70835837238687

> <r_i_glide_erotb>
0.990850867587256

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1797

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   338.408

> <r_qp_dipole>
     2.655

> <r_qp_SASA>
   679.246

> <r_qp_FOSA>
   261.941

> <r_qp_FISA>
   113.124

> <r_qp_PISA>
   304.180

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1155.246

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0061013

> <r_qp_ACxDN^.5/SA>
   0.0114748

> <r_qp_glob>
   0.7838885

> <r_qp_QPpolrz>
    39.773

> <r_qp_QPlogPC16>
    12.603

> <r_qp_QPlogPoct>
    19.796

> <r_qp_QPlogPw>
    11.916

> <r_qp_QPlogPo/w>
     3.823

> <r_qp_QPlogS>
    -5.861

> <r_qp_CIQPlogS>
    -4.929

> <r_qp_QPlogHERG>
    -6.480

> <r_qp_QPPCaco>
   837.810

> <r_qp_QPlogBB>
    -0.965

> <r_qp_QPPMDCK>
   408.582

> <r_qp_QPlogKp>
    -2.053

> <r_qp_IP(eV)>
     8.346

> <r_qp_EA(eV)>
     0.331

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.499

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    82.721

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0041278144767369

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,53993028
                    3D
 Structure written by MMmdl.
 45 48  0  0  1  0            999 V2000
   -3.0890    1.7962   -0.0055 C   0  0  0  0  0  0
   -2.0149    0.8997    0.0124 C   0  0  0  0  0  0
   -2.1993   -0.5121    0.0049 C   0  0  0  0  0  0
   -3.5098   -1.0199   -0.0230 C   0  0  0  0  0  0
   -4.5812   -0.1289   -0.0408 C   0  0  0  0  0  0
   -4.3715    1.2475   -0.0321 C   0  0  0  0  0  0
   -0.8881   -1.1033    0.0301 C   0  0  0  0  0  0
    0.0546   -0.0635    0.0429 C   0  0  0  0  0  0
   -0.6548    1.1185    0.0429 N   0  0  0  0  0  0
    1.5022   -0.0742    0.1123 C   0  0  0  0  0  0
    2.0677   -1.2879   -0.0187 N   0  0  0  0  0  0
    2.1464    0.9660    0.2661 O   0  0  0  0  0  0
    3.4976   -1.5906    0.0248 C   0  0  0  0  0  0
    4.1693   -1.3861    1.4087 C   0  0  0  0  0  0
    5.6620   -1.7692    1.4325 C   0  0  0  0  0  0
    5.9125   -3.1762    0.8665 C   0  0  0  0  0  0
    5.3353   -3.3173   -0.5513 C   0  0  0  0  0  0
    3.8368   -2.9612   -0.6098 C   0  0  0  0  0  0
   -2.9418    2.8662    0.0006 H   0  0  0  0  0  0
   -3.6890   -2.0850   -0.0313 H   0  0  0  0  0  0
   -5.5911   -0.5118   -0.0619 H   0  0  0  0  0  0
   -5.2259    1.9084   -0.0468 H   0  0  0  0  0  0
   -0.1874    2.0137    0.0630 H   0  0  0  0  0  0
    1.4525   -2.0868   -0.0751 H   0  0  0  0  0  0
    3.9798   -0.8640   -0.6342 H   0  0  0  0  0  0
    4.0644   -0.3508    1.7357 H   0  0  0  0  0  0
    3.6524   -2.0037    2.1450 H   0  0  0  0  0  0
    6.2296   -1.0405    0.8516 H   0  0  0  0  0  0
    6.0437   -1.7060    2.4522 H   0  0  0  0  0  0
    6.9826   -3.3867    0.8548 H   0  0  0  0  0  0
    5.4610   -3.9218    1.5230 H   0  0  0  0  0  0
    5.8872   -2.6673   -1.2323 H   0  0  0  0  0  0
    5.4883   -4.3345   -0.9142 H   0  0  0  0  0  0
    3.2884   -3.7407   -0.0779 H   0  0  0  0  0  0
    3.4993   -2.9900   -1.6471 H   0  0  0  0  0  0
   -0.1778   -2.8301   -2.1901 O   0  0  0  0  0  0
   -0.4135   -3.2306   -1.0500 C   0  0  0  0  0  0
   -0.4262   -4.6054   -0.5990 C   0  0  0  0  0  0
   -0.6992   -4.6502    0.7119 C   0  0  0  0  0  0
   -0.8980   -3.2657    1.2201 C   0  0  0  0  0  0
   -0.6802   -2.4707    0.0371 N   0  0  0  0  0  0
   -1.8993   -3.1203    1.6274 H   0  0  0  0  0  0
   -0.2376   -5.4587   -1.2334 H   0  0  0  0  0  0
   -0.7758   -5.5279    1.3369 H   0  0  0  0  0  0
   -0.1860   -3.0116    2.0063 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  2  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 38 43  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 39 44  1  0  0  0
 40 45  1  0  0  0
 40 42  1  0  0  0
 40 41  1  0  0  0
M  END
> <s_m_entry_id>
7290

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34101.4821211015

> <r_psp_Prime_Solv_GB>
-5191.89960153313

> <r_psp_Prime_Coulomb>
-26465.5615192717

> <r_psp_Prime_vdW>
-4055.42060369403

> <r_psp_Prime_Covalent>
4431.29736149046

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.54507663072

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.100147474895

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
469.384275186958

> <r_psp_Prime_Bond_SGB>
49977.7867192543

> <r_psp_Prime_Angle_Covalent>
2224.79062166822

> <r_psp_Prime_Angle_SGB>
-21652.3660911461

> <r_psp_Prime_Torsion_Covalent>
1737.12246463528

> <r_psp_Prime_NB14_LJ>
4237.87416795733

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25596.6112539632

> <r_psp_Prime_NB14_SGB>
-15635.4629665301

> <r_psp_Prime_NBShort_LJ>
-7878.46197025791

> <r_psp_Prime_NBShort_Lipo>
-2173.54507663072

> <r_psp_Prime_NBShort_Elec>
-53083.3621326775

> <r_psp_Prime_NBShort_SGB>
18030.518254882

> <r_psp_Prime_NBLong_LJ>
-414.832801393453

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1021.18935944257

> <r_psp_Prime_NBLong_SGB>
-1167.15324733

> <r_psp_Prime_Self_SGB>
-34745.2222706633

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
214

> <i_lp_mmshare_version>
53156

> <s_epik_input>
Tz1DMVtDSF09W0NIXVtDSDJdTjFjKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0025

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0025

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
42.498441

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,53993028-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1455

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-9.10009981301693

> <r_i_glide_ligand_efficiency>
-0.379170825542372

> <r_i_glide_ligand_efficiency_sa>
-1.09371791926455

> <r_i_glide_ligand_efficiency_ln>
-2.17807146162573

> <r_i_glide_gscore>
-9.10009981301693

> <r_i_glide_evdw>
-43.4406814575195

> <r_i_glide_ecoul>
-0.924972653388977

> <r_i_glide_energy>
-44.3656541109085

> <r_i_glide_einternal>
4.85669898986816

> <r_i_glide_emodel>
-63.6060923373895

> <i_i_glide_confnum>
38

> <i_i_glide_posenum>
73

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
53993028

> <s_rge_R1_s_m_title>
53993028

> <s_rge_R1_s_m_entry_id>
17185

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.617

> <s_rge_R1_s_m_smiles>
[*]n1cccc1O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
492

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
617

> <r_rge_R1_r_sd_MW>
83.0886

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
36.02

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.5452

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Oc1ccc[nH]1

> <i_rge_R1_i_sd_canvasUID>
559

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Oc1ccc[nH]1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
5c36a565672a2556df6ece9f05920c11898927391d13874c07636e0c

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-32.7985014097139

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-1.80961253778878

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.88325029791031

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00254239171385962

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.5821175351266

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
24.6947714345642

> <r_psp_MMGBSA_dG_Bind_vdW>
-40.9822506774744

> <r_psp_Lig_Strain_Energy>
16.6283187695819

> <r_psp_Lig_Strain_Coulomb>
2.0038427694893

> <r_psp_Lig_Strain_Covalent>
5.88345116602461

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
1.22669949821165

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.68064821825071

> <r_psp_Lig_Strain_vdW>
8.19497355410713

> <r_psp_Ligand_Energy>
26.5674210419862

> <r_psp_Ligand_Coulomb>
-4.83609279086645

> <r_psp_Ligand_Covalent>
35.0075853711375

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.43832675811331

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.0425926051029

> <r_psp_Ligand_vdW>
8.87684782493136

> <r_psp_Complex_Energy>
-34101.4821211015

> <r_psp_Complex_Coulomb>
-26465.5615192717

> <r_psp_Complex_Covalent>
4431.29736149046

> <r_psp_Complex_Hbond>
-550.100147474895

> <r_psp_Complex_Lipo>
-2173.54507663072

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5191.89960153313

> <r_psp_Complex_vdW>
-4055.42060369403

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.4268201792438

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.81345530731778

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00254239171363224

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.8088170333331

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
25.3754196528171

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.177224231586

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.36660422540475

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.04990633810712

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-7.85018641250548

> <r_i_glide_lipo>
-4.62426923053703

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.88080068942882

> <r_i_glide_erotb>
0.715750077833241

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
225

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   323.394

> <r_qp_dipole>
     6.125

> <r_qp_SASA>
   585.736

> <r_qp_FOSA>
   243.823

> <r_qp_FISA>
    96.460

> <r_qp_PISA>
   245.452

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1051.377

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0356874

> <r_qp_ACxDN^.5/SA>
   0.0132793

> <r_qp_glob>
   0.8536938

> <r_qp_QPpolrz>
    36.982

> <r_qp_QPlogPC16>
    10.870

> <r_qp_QPlogPoct>
    18.473

> <r_qp_QPlogPw>
    11.360

> <r_qp_QPlogPo/w>
     3.085

> <r_qp_QPlogS>
    -4.636

> <r_qp_CIQPlogS>
    -4.313

> <r_qp_QPlogHERG>
    -5.070

> <r_qp_QPPCaco>
  1205.496

> <r_qp_QPlogBB>
    -0.439

> <r_qp_QPPMDCK>
   605.453

> <r_qp_QPlogKp>
    -2.241

> <r_qp_IP(eV)>
     8.595

> <r_qp_EA(eV)>
     0.672

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.320

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    77.487

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
7

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0429973954795396

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,53993028
                    3D
 Structure written by MMmdl.
 45 48  0  0  1  0            999 V2000
   -3.4084    1.4320    0.0052 C   0  0  0  0  0  0
   -2.2680    0.6212   -0.0133 C   0  0  0  0  0  0
   -0.9495    1.1595   -0.0374 C   0  0  0  0  0  0
   -0.7924    2.5560   -0.0325 C   0  0  0  0  0  0
   -1.9267    3.3654   -0.0124 C   0  0  0  0  0  0
   -3.2043    2.8122    0.0049 C   0  0  0  0  0  0
   -0.0427    0.0419   -0.0616 C   0  0  0  0  0  0
   -0.8067   -1.1265   -0.0189 C   0  0  0  0  0  0
   -2.1323   -0.7502   -0.0098 N   0  0  0  0  0  0
   -0.4020   -2.5144   -0.0383 C   0  0  0  0  0  0
    0.9279   -2.7111    0.0322 N   0  0  0  0  0  0
   -1.2286   -3.4267   -0.1085 O   0  0  0  0  0  0
    1.6171   -4.0008   -0.0090 C   0  0  0  0  0  0
    1.5420   -4.7367   -1.3736 C   0  0  0  0  0  0
    2.3343   -6.0582   -1.4099 C   0  0  0  0  0  0
    3.7815   -5.8839   -0.9230 C   0  0  0  0  0  0
    3.8243   -5.2615    0.4816 C   0  0  0  0  0  0
    3.0585   -3.9256    0.5514 C   0  0  0  0  0  0
   -4.4054    1.0172    0.0221 H   0  0  0  0  0  0
    0.1918    3.0008   -0.0478 H   0  0  0  0  0  0
   -1.8129    4.4397   -0.0109 H   0  0  0  0  0  0
   -4.0607    3.4703    0.0203 H   0  0  0  0  0  0
   -2.8763   -1.4330    0.0043 H   0  0  0  0  0  0
    1.5219   -1.8941    0.0142 H   0  0  0  0  0  0
    1.0906   -4.6509    0.6945 H   0  0  0  0  0  0
    0.5046   -4.9380   -1.6433 H   0  0  0  0  0  0
    1.9474   -4.0823   -2.1471 H   0  0  0  0  0  0
    1.8298   -6.7977   -0.7861 H   0  0  0  0  0  0
    2.3301   -6.4639   -2.4222 H   0  0  0  0  0  0
    4.2910   -6.8483   -0.9187 H   0  0  0  0  0  0
    4.3305   -5.2509   -1.6222 H   0  0  0  0  0  0
    3.3961   -5.9618    1.2006 H   0  0  0  0  0  0
    4.8602   -5.1097    0.7877 H   0  0  0  0  0  0
    3.6220   -3.1909   -0.0264 H   0  0  0  0  0  0
    3.0437   -3.5723    1.5838 H   0  0  0  0  0  0
    1.3268    0.1076   -0.0716 O   0  0  0  0  0  0
    1.9649    0.7314   -1.1121 C   0  0  0  0  0  0
    1.4846    1.2776   -2.3019 C   0  0  0  0  0  0
    2.5805    1.7831   -3.0112 C   0  0  0  0  0  0
    3.7160    1.5387   -2.2533 C   0  0  0  0  0  0
    3.3257    0.8986   -1.1049 N   0  0  0  0  0  0
    3.9437    0.5953   -0.3660 H   0  0  0  0  0  0
    0.4539    1.3048   -2.6236 H   0  0  0  0  0  0
    2.5473    2.2710   -3.9743 H   0  0  0  0  0  0
    4.7585    1.7600   -2.4283 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 41  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 38 43  1  0  0  0
 39 40  2  0  0  0
 39 44  1  0  0  0
 40 41  1  0  0  0
 40 45  1  0  0  0
 41 42  1  0  0  0
M  END
> <s_m_entry_id>
7684

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34114.5931172501

> <r_psp_Prime_Solv_GB>
-5190.68021261572

> <r_psp_Prime_Coulomb>
-26463.0720748108

> <r_psp_Prime_vdW>
-4062.38565318575

> <r_psp_Prime_Covalent>
4422.2539560288

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.95524888053

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.501349798522

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.153512012697

> <r_psp_Prime_Bond_SGB>
49975.8514953092

> <r_psp_Prime_Angle_Covalent>
2224.21753830719

> <r_psp_Prime_Angle_SGB>
-21650.5563183512

> <r_psp_Prime_Torsion_Covalent>
1730.88290570891

> <r_psp_Prime_NB14_LJ>
4236.36675313889

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25552.0648802072

> <r_psp_Prime_NB14_SGB>
-15624.1127404116

> <r_psp_Prime_NBShort_LJ>
-7883.42510273015

> <r_psp_Prime_NBShort_Lipo>
-2173.95524888053

> <r_psp_Prime_NBShort_Elec>
-53034.7543839603

> <r_psp_Prime_NBShort_SGB>
18021.133442874

> <r_psp_Prime_NBLong_LJ>
-415.327303594488

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.61742894228

> <r_psp_Prime_NBLong_SGB>
-1164.78334872029

> <r_psp_Prime_Self_SGB>
-34748.2127433157

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
608

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W25IXTFbY0hdW2NIXVtjSF1jMU9jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.896149

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,53993028-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1450

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-7.83130639301581

> <r_i_glide_ligand_efficiency>
-0.326304433042325

> <r_i_glide_ligand_efficiency_sa>
-0.941224855692305

> <r_i_glide_ligand_efficiency_ln>
-1.87439097508316

> <r_i_glide_gscore>
-7.83130639301581

> <r_i_glide_evdw>
-44.6721611022949

> <r_i_glide_ecoul>
-0.980162262916565

> <r_i_glide_energy>
-45.6523233652115

> <r_i_glide_einternal>
2.34594893455505

> <r_i_glide_emodel>
-65.7420136443786

> <i_i_glide_confnum>
32

> <i_i_glide_posenum>
307

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
53993028

> <s_rge_R1_s_m_title>
53993028

> <s_rge_R1_s_m_entry_id>
17181

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.617

> <s_rge_R1_s_m_smiles>
[*]Oc1ccc[nH]1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
492

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
617

> <r_rge_R1_r_sd_MW>
83.0886

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
36.02

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.5452

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Oc1ccc[nH]1

> <i_rge_R1_i_sd_canvasUID>
559

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Oc1ccc[nH]1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
54bce223557821e66f60c7ae86266e40fa917c08d2ec9869b60b3dc3

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-38.3094156793377

> <r_psp_MMGBSA_dG_Bind_Coulomb>
1.21783854618843

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.12811295330084

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.403744715341531

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.8055856989686

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
29.6846501333366

> <r_psp_MMGBSA_dG_Bind_vdW>
-50.1306868977617

> <r_psp_Lig_Strain_Energy>
2.46103439403578

> <r_psp_Lig_Strain_Coulomb>
-1.80022086198242

> <r_psp_Lig_Strain_Covalent>
3.12831382141542

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.00232886538667199

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.935698851124698

> <r_psp_Lig_Strain_vdW>
0.199571448864788

> <r_psp_Ligand_Energy>
18.9673391630675

> <r_psp_Ligand_Coulomb>
-5.37409941397637

> <r_psp_Ligand_Covalent>
28.7193172540897

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.62503084407982

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-13.8130823864705

> <r_psp_Ligand_vdW>
11.0602345535045

> <r_psp_Complex_Energy>
-34114.5931172501

> <r_psp_Complex_Coulomb>
-26463.0720748108

> <r_psp_Complex_Covalent>
4422.2539560288

> <r_psp_Complex_Hbond>
-550.501349798522

> <r_psp_Complex_Lipo>
-2173.95524888053

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.68021261572

> <r_psp_Complex_vdW>
-4062.38565318575

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-40.7704500733234

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
3.01805940812847

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.403744715341304

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.8032568335771

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.748951282214

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.3302583466311

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.59622565330574

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.39433847995861

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.16920107660444

> <r_i_glide_lipo>
-4.33969771374145

> <r_i_glide_hbond>
-0.144220635500766

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.86144324651291

> <r_i_glide_erotb>
0.894687597291551

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2022

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   323.394

> <r_qp_dipole>
     3.792

> <r_qp_SASA>
   601.121

> <r_qp_FOSA>
   223.656

> <r_qp_FISA>
    84.560

> <r_qp_PISA>
   292.905

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1060.526

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0135586

> <r_qp_ACxDN^.5/SA>
   0.0086441

> <r_qp_glob>
   0.8366626

> <r_qp_QPpolrz>
    36.517

> <r_qp_QPlogPC16>
    11.396

> <r_qp_QPlogPoct>
    18.005

> <r_qp_QPlogPw>
    10.200

> <r_qp_QPlogPo/w>
     3.994

> <r_qp_QPlogS>
    -5.046

> <r_qp_CIQPlogS>
    -5.135

> <r_qp_QPlogHERG>
    -5.572

> <r_qp_QPPCaco>
  1563.211

> <r_qp_QPlogBB>
    -0.483

> <r_qp_QPPMDCK>
   801.789

> <r_qp_QPlogKp>
    -1.662

> <r_qp_IP(eV)>
     8.338

> <r_qp_EA(eV)>
     0.560

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.545

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    70.455

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0633773713880604

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,53993028
                    3D
 Structure written by MMmdl.
 45 48  0  0  1  0            999 V2000
   -3.3399    1.7380    0.1525 C   0  0  0  0  0  0
   -2.2007    0.9289    0.0763 C   0  0  0  0  0  0
   -2.2698   -0.4930    0.0337 C   0  0  0  0  0  0
   -3.5388   -1.0990    0.0843 C   0  0  0  0  0  0
   -4.6755   -0.2967    0.1631 C   0  0  0  0  0  0
   -4.5745    1.0909    0.1946 C   0  0  0  0  0  0
   -0.9142   -0.9841   -0.0504 C   0  0  0  0  0  0
   -0.0662    0.1331   -0.0280 C   0  0  0  0  0  0
   -0.8662    1.2566    0.0252 N   0  0  0  0  0  0
    1.3764    0.2022   -0.1588 C   0  0  0  0  0  0
    1.9338    1.3403    0.3033 N   0  0  0  0  0  0
    2.0254   -0.7246   -0.6458 O   0  0  0  0  0  0
    3.3601    1.6711    0.2727 C   0  0  0  0  0  0
    3.9464    1.9169   -1.1438 C   0  0  0  0  0  0
    5.4355    2.3153   -1.1368 C   0  0  0  0  0  0
    5.7243    3.4806   -0.1767 C   0  0  0  0  0  0
    5.2366    3.1635    1.2460 C   0  0  0  0  0  0
    3.7435    2.7818    1.2805 C   0  0  0  0  0  0
   -3.2762    2.8159    0.1799 H   0  0  0  0  0  0
   -3.6402   -2.1739    0.0625 H   0  0  0  0  0  0
   -5.6511   -0.7592    0.2001 H   0  0  0  0  0  0
   -5.4769    1.6816    0.2545 H   0  0  0  0  0  0
   -0.4754    2.1874    0.0201 H   0  0  0  0  0  0
    1.3217    2.0701    0.6367 H   0  0  0  0  0  0
    3.8829    0.7853    0.6430 H   0  0  0  0  0  0
    3.8200    1.0323   -1.7693 H   0  0  0  0  0  0
    3.3863    2.7224   -1.6212 H   0  0  0  0  0  0
    6.0375    1.4522   -0.8477 H   0  0  0  0  0  0
    5.7525    2.5795   -2.1464 H   0  0  0  0  0  0
    6.7936    3.6952   -0.1634 H   0  0  0  0  0  0
    5.2350    4.3859   -0.5397 H   0  0  0  0  0  0
    5.8281    2.3435    1.6561 H   0  0  0  0  0  0
    5.4145    4.0196    1.8980 H   0  0  0  0  0  0
    3.1660    3.6793    1.0522 H   0  0  0  0  0  0
    3.4732    2.4810    2.2939 H   0  0  0  0  0  0
   -1.9551   -3.1156   -1.9524 O   0  0  0  0  0  0
   -1.1083   -3.3260   -1.0857 C   0  0  0  0  0  0
   -0.5410   -2.3985   -0.1224 C   0  0  0  0  0  0
    0.3783   -3.0143    0.6366 C   0  0  0  0  0  0
    0.4145   -4.4542    0.2579 C   0  0  0  0  0  0
   -0.4689   -4.4893   -0.8798 N   0  0  0  0  0  0
   -0.3392   -5.1483   -1.6336 H   0  0  0  0  0  0
    1.4086   -4.8257    0.0066 H   0  0  0  0  0  0
    0.9819   -2.5876    1.4243 H   0  0  0  0  0  0
    0.0371   -5.0792    1.0686 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  2  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 39 44  1  0  0  0
 40 45  1  0  0  0
 40 43  1  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
M  END
> <s_m_entry_id>
7249

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34126.2273605383

> <r_psp_Prime_Solv_GB>
-5191.60898013732

> <r_psp_Prime_Coulomb>
-26478.9919711552

> <r_psp_Prime_vdW>
-4059.58218648148

> <r_psp_Prime_Covalent>
4423.74299901493

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.43693851112

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.097749280525

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.519931318776

> <r_psp_Prime_Bond_SGB>
49991.0011919122

> <r_psp_Prime_Angle_Covalent>
2224.6058183334

> <r_psp_Prime_Angle_SGB>
-21663.9670511479

> <r_psp_Prime_Torsion_Covalent>
1730.61724936276

> <r_psp_Prime_NB14_LJ>
4236.37960752345

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25585.276846438

> <r_psp_Prime_NB14_SGB>
-15631.9665546912

> <r_psp_Prime_NBShort_LJ>
-7881.26074846637

> <r_psp_Prime_NBShort_Lipo>
-2173.43693851112

> <r_psp_Prime_NBShort_Elec>
-53086.6038940501

> <r_psp_Prime_NBShort_SGB>
18031.8547755538

> <r_psp_Prime_NBLong_LJ>
-414.70104553856

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1022.33507645682

> <r_psp_Prime_NBLong_SGB>
-1166.85214146741

> <r_psp_Prime_Self_SGB>
-34751.6792002968

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
173

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKEMoQzM9Tyk9W0NIXVtDSDJdW05IXTMpYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
38.327615

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,53993028-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1451

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.54821763000714

> <r_i_glide_ligand_efficiency>
-0.356175734583631

> <r_i_glide_ligand_efficiency_sa>
-1.02738859922597

> <r_i_glide_ligand_efficiency_ln>
-2.04598073100826

> <r_i_glide_gscore>
-8.54821763000714

> <r_i_glide_evdw>
-43.302173614502

> <r_i_glide_ecoul>
-1.10693657398224

> <r_i_glide_energy>
-44.4091101884842

> <r_i_glide_einternal>
4.1747875213623

> <r_i_glide_emodel>
-61.9089216031583

> <i_i_glide_confnum>
23

> <i_i_glide_posenum>
329

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
53993028

> <s_rge_R1_s_m_title>
53993028

> <s_rge_R1_s_m_entry_id>
17182

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.617

> <s_rge_R1_s_m_smiles>
[*]c1c(O)[nH]cc1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
492

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
617

> <r_rge_R1_r_sd_MW>
83.0886

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
36.02

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.5452

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Oc1ccc[nH]1

> <i_rge_R1_i_sd_canvasUID>
559

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Oc1ccc[nH]1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
9c90822b4c86af89211fb10e1ea9eed3466318441f68f5a23200bea8

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-41.1412138770538

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.50263554838602

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.26058997868586

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.000144197344411623

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.5205769456838

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.7007907451416

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.0792379093859

> <r_psp_Lig_Strain_Energy>
5.02158561413853

> <r_psp_Lig_Strain_Coulomb>
-1.05723726791223

> <r_psp_Lig_Strain_Covalent>
3.26079084679817

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0439406121244954

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.857818906870733

> <r_psp_Lig_Strain_vdW>
1.91627251625738

> <r_psp_Ligand_Energy>
10.1648940725452

> <r_psp_Ligand_Coulomb>
-15.5735216638598

> <r_psp_Ligand_Covalent>
30.0758832148341

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.39172922795472

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-13.7579905198714

> <r_psp_Ligand_vdW>
10.812252269397

> <r_psp_Complex_Energy>
-34126.2273605383

> <r_psp_Complex_Coulomb>
-26478.9919711552

> <r_psp_Complex_Covalent>
4423.74299901493

> <r_psp_Complex_Hbond>
-550.097749280525

> <r_psp_Complex_Lipo>
-2173.43693851112

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5191.60898013732

> <r_psp_Complex_vdW>
-4059.58218648148

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-46.1627994911469

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.44539828051347

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.000144197344184249

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.5645175578034

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
27.8429718382722

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.9955104256478

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.71421724487724

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.57132586731586

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.84698032807002

> <r_i_glide_lipo>
-4.35760226158162

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.57521627943633

> <r_i_glide_erotb>
0.715750077833241

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
992

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   323.394

> <r_qp_dipole>
     6.892

> <r_qp_SASA>
   616.509

> <r_qp_FOSA>
   300.071

> <r_qp_FISA>
   118.963

> <r_qp_PISA>
   197.475

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1063.784

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0446566

> <r_qp_ACxDN^.5/SA>
   0.0140472

> <r_qp_glob>
   0.8174498

> <r_qp_QPpolrz>
    37.020

> <r_qp_QPlogPC16>
    10.971

> <r_qp_QPlogPoct>
    19.701

> <r_qp_QPlogPw>
    12.233

> <r_qp_QPlogPo/w>
     2.932

> <r_qp_QPlogS>
    -5.156

> <r_qp_CIQPlogS>
    -4.406

> <r_qp_QPlogHERG>
    -5.428

> <r_qp_QPPCaco>
   737.514

> <r_qp_QPlogBB>
    -0.744

> <r_qp_QPPMDCK>
   355.980

> <r_qp_QPlogKp>
    -2.824

> <r_qp_IP(eV)>
     8.264

> <r_qp_EA(eV)>
     0.507

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.339

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    95.438

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    89.555

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
7

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00338521680105064

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,53993028
                    3D
 Structure written by MMmdl.
 45 48  0  0  1  0            999 V2000
   -3.3425    1.7178    0.1820 C   0  0  0  0  0  0
   -2.1980    0.9174    0.0940 C   0  0  0  0  0  0
   -2.2589   -0.5042    0.0294 C   0  0  0  0  0  0
   -3.5232   -1.1198    0.0676 C   0  0  0  0  0  0
   -4.6650   -0.3258    0.1564 C   0  0  0  0  0  0
   -4.5730    1.0619    0.2105 C   0  0  0  0  0  0
   -0.9027   -0.9828   -0.0611 C   0  0  0  0  0  0
   -0.0592    0.1357   -0.0260 C   0  0  0  0  0  0
   -0.8650    1.2540    0.0482 N   0  0  0  0  0  0
    1.3824    0.2093   -0.1597 C   0  0  0  0  0  0
    1.9380    1.3480    0.3026 N   0  0  0  0  0  0
    2.0318   -0.7157   -0.6494 O   0  0  0  0  0  0
    3.3641    1.6795    0.2728 C   0  0  0  0  0  0
    3.9509    1.9244   -1.1434 C   0  0  0  0  0  0
    5.4400    2.3218   -1.1348 C   0  0  0  0  0  0
    5.7265    3.4900   -0.1781 C   0  0  0  0  0  0
    5.2392    3.1748    1.2452 C   0  0  0  0  0  0
    3.7466    2.7914    1.2798 C   0  0  0  0  0  0
   -3.2859    2.7956    0.2275 H   0  0  0  0  0  0
   -3.6185   -2.1946    0.0338 H   0  0  0  0  0  0
   -5.6378   -0.7947    0.1850 H   0  0  0  0  0  0
   -5.4793    1.6460    0.2786 H   0  0  0  0  0  0
   -0.4793    2.1869    0.0585 H   0  0  0  0  0  0
    1.3251    2.0793    0.6311 H   0  0  0  0  0  0
    3.8868    0.7943    0.6446 H   0  0  0  0  0  0
    3.8248    1.0395   -1.7684 H   0  0  0  0  0  0
    3.3911    2.7301   -1.6212 H   0  0  0  0  0  0
    6.0405    1.4595   -0.8411 H   0  0  0  0  0  0
    5.7592    2.5823   -2.1446 H   0  0  0  0  0  0
    6.7951    3.7075   -0.1656 H   0  0  0  0  0  0
    5.2348    4.3930   -0.5434 H   0  0  0  0  0  0
    5.8319    2.3564    1.6568 H   0  0  0  0  0  0
    5.4161    4.0325    1.8954 H   0  0  0  0  0  0
    3.1685    3.6882    1.0503 H   0  0  0  0  0  0
    3.4762    2.4915    2.2934 H   0  0  0  0  0  0
    1.1573   -5.3028    0.6293 O   0  0  0  0  0  0
    0.4493   -4.4113    0.1674 C   0  0  0  0  0  0
    0.3620   -3.0343    0.6034 C   0  0  0  0  0  0
   -0.5397   -2.3919   -0.1549 C   0  0  0  0  0  0
   -1.0521   -3.3037   -1.2172 C   0  0  0  0  0  0
   -0.4436   -4.5488   -0.8276 N   0  0  0  0  0  0
   -0.8861   -5.4378   -1.0092 H   0  0  0  0  0  0
   -2.1361   -3.4062   -1.2629 H   0  0  0  0  0  0
    0.9323   -2.6076    1.4152 H   0  0  0  0  0  0
   -0.6995   -3.0008   -2.2044 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  2  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 38 44  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 40 45  1  0  0  0
 40 43  1  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
M  END
> <s_m_entry_id>
7213

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34151.9292445903

> <r_psp_Prime_Solv_GB>
-5192.08262244727

> <r_psp_Prime_Coulomb>
-26498.9197726083

> <r_psp_Prime_vdW>
-4063.06221544419

> <r_psp_Prime_Covalent>
4421.91552067928

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.42793706559

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.099683716731

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.474962019024

> <r_psp_Prime_Bond_SGB>
49990.9293883208

> <r_psp_Prime_Angle_Covalent>
2224.58955279346

> <r_psp_Prime_Angle_SGB>
-21669.4329006416

> <r_psp_Prime_Torsion_Covalent>
1729.8510058668

> <r_psp_Prime_NB14_LJ>
4236.52489663235

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25533.1169985812

> <r_psp_Prime_NB14_SGB>
-15617.2234828709

> <r_psp_Prime_NBShort_LJ>
-7884.70978895152

> <r_psp_Prime_NBShort_Lipo>
-2173.42793706559

> <r_psp_Prime_NBShort_Elec>
-53048.3810083359

> <r_psp_Prime_NBShort_SGB>
18021.8658870965

> <r_psp_Prime_NBLong_LJ>
-414.87732312503

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.34423714653

> <r_psp_Prime_NBLong_SGB>
-1166.55666817754

> <r_psp_Prime_Self_SGB>
-34751.6648461747

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
137

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKEMoPVtDSF1DMz1PKVtDSDJdW05IXTMpYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
33.565264

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,53993028-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1452

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.72746411304031

> <r_i_glide_ligand_efficiency>
-0.363644338043346

> <r_i_glide_ligand_efficiency_sa>
-1.04893177946429

> <r_i_glide_ligand_efficiency_ln>
-2.08888263948325

> <r_i_glide_gscore>
-8.72746411304031

> <r_i_glide_evdw>
-44.9779930114746

> <r_i_glide_ecoul>
-0.0105454996228218

> <r_i_glide_energy>
-44.9885385110974

> <r_i_glide_einternal>
2.55908226966858

> <r_i_glide_emodel>
-65.759714083487

> <i_i_glide_confnum>
18

> <i_i_glide_posenum>
155

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
53993028

> <s_rge_R1_s_m_title>
53993028

> <s_rge_R1_s_m_entry_id>
17183

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.617

> <s_rge_R1_s_m_smiles>
[*]c1cc(O)[nH]c1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
492

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
617

> <r_rge_R1_r_sd_MW>
83.0886

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
36.02

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.5452

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Oc1ccc[nH]1

> <i_rge_R1_i_sd_canvasUID>
559

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Oc1ccc[nH]1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
fa1a2ffbbb9e271b937435914d8f437abd0dfcfbe092e76affb910ad

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-42.920865399763

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.50324728737905

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.41577865010368

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00207863355012705

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.4871948942855

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
29.4420707858317

> <r_psp_MMGBSA_dG_Bind_vdW>
-49.7861940204075

> <r_psp_Lig_Strain_Energy>
4.65355135057871

> <r_psp_Lig_Strain_Coulomb>
-2.03586000690414

> <r_psp_Lig_Strain_Covalent>
4.41597951821667

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0462733792564121

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.507045429700582

> <r_psp_Lig_Strain_vdW>
1.72011303030922

> <r_psp_Ligand_Energy>
-13.757338456749

> <r_psp_Ligand_Coulomb>
-34.5007113778815

> <r_psp_Ligand_Covalent>
27.0932162077698

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.41610983382802

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-14.972912870515

> <r_psp_Ligand_vdW>
10.0391794177057

> <r_psp_Complex_Energy>
-34151.9292445903

> <r_psp_Complex_Coulomb>
-26498.9197726083

> <r_psp_Complex_Covalent>
4421.91552067928

> <r_psp_Complex_Hbond>
-550.099683716731

> <r_psp_Complex_Lipo>
-2173.42793706559

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5192.08262244727

> <r_psp_Complex_vdW>
-4063.06221544419

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-47.5744167502926

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.46738728051423

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00207863354989968

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.533468273537

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.9350253561333

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-51.5063070507213

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.78836939165679

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.68255408748519

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.2729326003415

> <r_i_glide_lipo>
-4.555717989149

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.63701472620739

> <r_i_glide_erotb>
0.715750077833241

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
655

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   323.394

> <r_qp_dipole>
    10.560

> <r_qp_SASA>
   619.906

> <r_qp_FOSA>
   281.274

> <r_qp_FISA>
   141.317

> <r_qp_PISA>
   197.315

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1066.766

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.1045374

> <r_qp_ACxDN^.5/SA>
   0.0139703

> <r_qp_glob>
   0.8144895

> <r_qp_QPpolrz>
    37.138

> <r_qp_QPlogPC16>
    11.155

> <r_qp_QPlogPoct>
    20.664

> <r_qp_QPlogPw>
    12.392

> <r_qp_QPlogPo/w>
     2.793

> <r_qp_QPlogS>
    -5.212

> <r_qp_CIQPlogS>
    -4.406

> <r_qp_QPlogHERG>
    -5.475

> <r_qp_QPPCaco>
   452.675

> <r_qp_QPlogBB>
    -0.977

> <r_qp_QPPMDCK>
   210.037

> <r_qp_QPlogKp>
    -3.237

> <r_qp_IP(eV)>
     8.648

> <r_qp_EA(eV)>
     0.807

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.344

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    90.831

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    93.401

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
7

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00114912147557464

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,56750753
                    3D
 Structure written by MMmdl.
 53 56  0  0  1  0            999 V2000
   -1.6852    4.6981   -1.6994 C   0  0  0  0  0  0
   -1.3134    3.6620   -0.8357 C   0  0  0  0  0  0
   -0.8765    2.3915   -1.3046 C   0  0  0  0  0  0
   -0.8167    2.1775   -2.6930 C   0  0  0  0  0  0
   -1.1861    3.2065   -3.5574 C   0  0  0  0  0  0
   -1.6112    4.4381   -3.0676 C   0  0  0  0  0  0
   -0.5806    1.5751   -0.1540 C   0  0  0  0  0  0
   -0.8406    2.3653    0.9748 C   0  0  0  0  0  0
   -1.2733    3.6005    0.5358 N   0  0  0  0  0  0
   -0.6845    2.0245    2.3787 C   0  0  0  0  0  0
   -1.0608    2.9826    3.2511 N   0  0  0  0  0  0
   -0.2213    0.9383    2.7294 O   0  0  0  0  0  0
   -1.0107    2.8796    4.7113 C   0  0  0  0  0  0
   -0.9979    4.2594    5.4126 C   0  0  0  0  0  0
   -0.9707    4.1722    6.9513 C   0  0  0  0  0  0
   -2.0758    3.2568    7.5027 C   0  0  0  0  0  0
   -2.0061    1.8563    6.8724 C   0  0  0  0  0  0
   -2.0445    1.9023    5.3321 C   0  0  0  0  0  0
   -2.0170    5.6585   -1.3330 H   0  0  0  0  0  0
   -0.4925    1.2281   -3.0932 H   0  0  0  0  0  0
   -1.1445    3.0463   -4.6250 H   0  0  0  0  0  0
   -1.8919    5.2129   -3.7662 H   0  0  0  0  0  0
   -1.5184    4.3390    1.1790 H   0  0  0  0  0  0
   -1.5093    3.8102    2.8880 H   0  0  0  0  0  0
   -0.0339    2.4526    4.9534 H   0  0  0  0  0  0
   -0.1446    4.8478    5.0714 H   0  0  0  0  0  0
   -1.8959    4.8095    5.1261 H   0  0  0  0  0  0
    0.0025    3.7985    7.2737 H   0  0  0  0  0  0
   -1.0683    5.1703    7.3802 H   0  0  0  0  0  0
   -1.9881    3.1807    8.5872 H   0  0  0  0  0  0
   -3.0530    3.7004    7.3053 H   0  0  0  0  0  0
   -1.0894    1.3601    7.1950 H   0  0  0  0  0  0
   -2.8275    1.2422    7.2439 H   0  0  0  0  0  0
   -3.0464    2.2124    5.0307 H   0  0  0  0  0  0
   -1.8973    0.8936    4.9439 H   0  0  0  0  0  0
   -0.0802    0.1362   -0.2180 C   0  0  0  0  0  0
    1.4513   -0.0023   -0.0170 C   0  0  2  0  0  0
    2.2033    0.5575   -1.2385 N   0  3  0  0  0  0
    1.9143   -1.4588    0.2493 C   0  0  0  0  0  0
    1.5758   -2.3866   -0.7652 O   0  0  0  0  0  0
    3.2011   -1.6608    1.0149 C   0  0  0  0  0  0
    1.8633   -1.9282    1.6826 C   0  0  0  0  0  0
   -0.5837   -0.4510    0.5508 H   0  0  0  0  0  0
   -0.3880   -0.3400   -1.1510 H   0  0  0  0  0  0
    1.7885    0.6572    0.7851 H   0  0  0  0  0  0
    1.9799    0.0114   -2.0584 H   0  0  0  0  0  0
    1.8111   -3.2677   -0.4642 H   0  0  0  0  0  0
    3.8151   -2.5502    0.8694 H   0  0  0  0  0  0
    3.7576   -0.8158    1.4217 H   0  0  0  0  0  0
    1.5993   -1.2439    2.4899 H   0  0  0  0  0  0
    1.6852   -2.9749    1.9314 H   0  0  0  0  0  0
    3.2001    0.5179   -1.0822 H   0  0  0  0  0  0
    1.9334    1.5170   -1.4019 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 45  1  0  0  0
 38 46  1  0  0  0
 38 52  1  0  0  0
 38 53  1  0  0  0
 39 42  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 40 47  1  0  0  0
 41 42  1  0  0  0
 41 48  1  0  0  0
 41 49  1  0  0  0
 42 50  1  0  0  0
 42 51  1  0  0  0
M  CHG  1  38   1
M  END
> <s_m_entry_id>
7218

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34082.2413934806

> <r_psp_Prime_Solv_GB>
-5282.20780172649

> <r_psp_Prime_Coulomb>
-26410.7920494471

> <r_psp_Prime_vdW>
-4006.24448451877

> <r_psp_Prime_Covalent>
4445.52853942448

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.51815923828

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.222372655195

> <r_psp_Prime_Packing>
-58.3771737588427

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.272837907838

> <r_psp_Prime_Bond_SGB>
49970.3271637634

> <r_psp_Prime_Angle_Covalent>
2231.82940067721

> <r_psp_Prime_Angle_SGB>
-21653.199273238

> <r_psp_Prime_Torsion_Covalent>
1745.42630083943

> <r_psp_Prime_NB14_LJ>
4244.36469340651

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25564.3919079447

> <r_psp_Prime_NB14_SGB>
-15625.1722124245

> <r_psp_Prime_NBShort_LJ>
-7835.39303370918

> <r_psp_Prime_NBShort_Lipo>
-2179.51815923828

> <r_psp_Prime_NBShort_Elec>
-53043.0210566769

> <r_psp_Prime_NBShort_SGB>
17990.4207654902

> <r_psp_Prime_NBLong_LJ>
-415.216144216094

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1067.83709928503

> <r_psp_Prime_NBLong_SGB>
-1224.08865692119

> <r_psp_Prime_Self_SGB>
-34740.4955883965

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
142

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NASF0oW05IMl0pQzMoW09IXSlbQ0gyXVtDSDJdMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0167

> <r_epik_Ionization_Penalty_Charging>
  0.0167

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.0167120520094023

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
46.074241

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,56750753-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
281

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-6.3978344183906

> <r_i_glide_ligand_efficiency>
-0.255913376735624

> <r_i_glide_ligand_efficiency_sa>
-0.748295252218026

> <r_i_glide_ligand_efficiency_ln>
-1.51647848478462

> <r_i_glide_gscore>
-6.3978344183906

> <r_i_glide_evdw>
-15.9420213699341

> <r_i_glide_ecoul>
-4.75060796737671

> <r_i_glide_energy>
-20.6926293373108

> <r_i_glide_einternal>
9.95284652709961

> <r_i_glide_emodel>
-16.5366748995744

> <i_i_glide_confnum>
102

> <i_i_glide_posenum>
29

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
56750753

> <s_rge_R1_s_m_title>
56750753

> <s_rge_R1_s_m_entry_id>
16186

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.144

> <s_rge_R1_s_m_smiles>
[*]C[C@H](N)C1(O)CC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
81

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
144

> <r_rge_R1_r_sd_MW>
101.1469

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
46.25

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.4636

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
C[C@H](N)C1(O)CC1

> <i_rge_R1_i_sd_canvasUID>
90

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
C[C@H](N)C1(O)CC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
47c25bc91377ebb2ffd703b8f83220153f7a26ad62d5d944ae6001c2

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
0.0665583190202597

> <r_psp_MMGBSA_dG_Bind_Coulomb>
66.6698631965883

> <r_psp_MMGBSA_dG_Bind_Covalent>
17.1009168097044

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.124767572014093

> <r_psp_MMGBSA_dG_Bind_Lipo>
-27.198539867105

> <r_psp_MMGBSA_dG_Bind_Packing>
-2.53253133163379

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-56.030749630223

> <r_psp_MMGBSA_dG_Bind_vdW>
2.18236671378281

> <r_psp_Lig_Strain_Energy>
29.7515513069746

> <r_psp_Lig_Strain_Coulomb>
0.0337773557235259

> <r_psp_Lig_Strain_Covalent>
17.1011176778181

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.416784383929745

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.635931208296086

> <r_psp_Lig_Strain_vdW>
12.3975094490666

> <r_psp_Ligand_Energy>
12.9430889342001

> <r_psp_Ligand_Coulomb>
-18.5460987007249

> <r_psp_Ligand_Covalent>
38.021096793365

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.79498703369743

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-19.6252717336812

> <r_psp_Ligand_vdW>
14.8883496089388

> <r_psp_Complex_Energy>
-34082.2413934806

> <r_psp_Complex_Coulomb>
-26410.7920494471

> <r_psp_Complex_Covalent>
4445.52853942448

> <r_psp_Complex_Hbond>
-550.222372655195

> <r_psp_Complex_Lipo>
-2179.51815923828

> <r_psp_Complex_Packing>
-58.3771737588427

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5282.20780172649

> <r_psp_Complex_vdW>
-4006.24448451877

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-29.6849929879099

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
66.6360858408261

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.124767572013866

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.7817554831704

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-2.53253133163384

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-56.6666808385171

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-10.2151427352883

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
0.00266233276081039

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
0.00399349914121558

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
0.0157763161996689

> <r_i_glide_lipo>
-3.67027689898274

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.18802716913524

> <r_i_glide_erotb>
0.970161913330597

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2443

> <s_rge_R1_s_st_Chirality_1>
2_S_3_4_1_11

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   341.452

> <r_qp_dipole>
     6.916

> <r_qp_SASA>
   657.179

> <r_qp_FOSA>
   371.929

> <r_qp_FISA>
   113.440

> <r_qp_PISA>
   171.809

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1158.116

> <r_qp_donorHB>
     5.000

> <r_qp_accptHB>
     4.250

> <r_qp_dip^2/V>
   0.0413008

> <r_qp_ACxDN^.5/SA>
   0.0144607

> <r_qp_glob>
   0.8115521

> <r_qp_QPpolrz>
    37.340

> <r_qp_QPlogPC16>
    12.121

> <r_qp_QPlogPoct>
    22.035

> <r_qp_QPlogPw>
    13.206

> <r_qp_QPlogPo/w>
     2.812

> <r_qp_QPlogS>
    -3.524

> <r_qp_CIQPlogS>
    -3.273

> <r_qp_QPlogHERG>
    -6.127

> <r_qp_QPPCaco>
   207.512

> <r_qp_QPlogBB>
    -0.608

> <r_qp_QPPMDCK>
   100.008

> <r_qp_QPlogKp>
    -4.396

> <r_qp_IP(eV)>
     8.394

> <r_qp_EA(eV)>
     0.441

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.249

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    84.881

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    95.767

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00411142821557023

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,56973401
                    3D
 Structure written by MMmdl.
 54 57  0  0  1  0            999 V2000
   -3.4126    1.4956    0.1055 C   0  0  0  0  0  0
   -2.3007    0.6465    0.0871 C   0  0  0  0  0  0
   -0.9673    1.1293   -0.0252 C   0  0  0  0  0  0
   -0.7681    2.5185   -0.1158 C   0  0  0  0  0  0
   -1.8717    3.3691   -0.0998 C   0  0  0  0  0  0
   -3.1644    2.8647    0.0081 C   0  0  0  0  0  0
   -0.0813   -0.0089   -0.0114 C   0  0  0  0  0  0
   -0.8974   -1.1460    0.0943 C   0  0  0  0  0  0
   -2.2082   -0.7209    0.1699 N   0  0  0  0  0  0
   -0.5153   -2.5434    0.1875 C   0  0  0  0  0  0
   -1.5189   -3.4239   -0.0127 N   0  0  0  0  0  0
    0.6415   -2.8789    0.4425 O   0  0  0  0  0  0
   -1.3997   -4.8842    0.0223 C   0  0  0  0  0  0
   -0.7183   -5.5153   -1.2192 C   0  0  0  0  0  0
   -0.6668   -7.0558   -1.1792 C   0  0  0  0  0  0
   -0.0976   -7.5895    0.1457 C   0  0  0  0  0  0
   -0.8801   -7.0430    1.3508 C   0  0  0  0  0  0
   -0.9260   -5.5026    1.3662 C   0  0  0  0  0  0
   -4.4209    1.1180    0.1921 H   0  0  0  0  0  0
    0.2273    2.9294   -0.1978 H   0  0  0  0  0  0
   -1.7222    4.4367   -0.1707 H   0  0  0  0  0  0
   -3.9972    3.5528    0.0186 H   0  0  0  0  0  0
   -2.9732   -1.3716    0.2737 H   0  0  0  0  0  0
   -2.3194   -3.0773   -0.5207 H   0  0  0  0  0  0
   -2.4408   -5.2048   -0.0465 H   0  0  0  0  0  0
   -1.2245   -5.1956   -2.1312 H   0  0  0  0  0  0
    0.3077   -5.1496   -1.2835 H   0  0  0  0  0  0
   -1.6723   -7.4538   -1.3252 H   0  0  0  0  0  0
   -0.0715   -7.4278   -2.0140 H   0  0  0  0  0  0
   -0.1248   -8.6800    0.1491 H   0  0  0  0  0  0
    0.9537   -7.3099    0.2327 H   0  0  0  0  0  0
   -1.8983   -7.4349    1.3292 H   0  0  0  0  0  0
   -0.4355   -7.4087    2.2771 H   0  0  0  0  0  0
    0.0808   -5.1516    1.5939 H   0  0  0  0  0  0
   -1.5678   -5.1679    2.1825 H   0  0  0  0  0  0
    1.4393    0.0873   -0.1073 C   0  0  0  0  0  0
    1.9907    0.1966   -1.5635 C   0  0  2  0  0  0
    1.6085   -1.0718   -2.3686 C   0  0  0  0  0  0
    3.4920    0.5185   -1.7044 C   0  0  2  0  0  0
    4.2962    1.0353   -0.4960 N   0  3  0  0  0  0
    3.0531    1.5825   -2.6993 C   0  0  0  0  0  0
    1.6656    1.4516   -2.2502 N   0  0  0  0  0  0
    1.7513    0.9559    0.4739 H   0  0  0  0  0  0
    1.9238   -0.7511    0.3908 H   0  0  0  0  0  0
    1.9888   -1.9740   -1.8886 H   0  0  0  0  0  0
    2.0142   -1.0508   -3.3809 H   0  0  0  0  0  0
    0.5280   -1.1793   -2.4657 H   0  0  0  0  0  0
    4.1294   -0.2745   -2.0998 H   0  0  0  0  0  0
    3.8019    1.8001   -0.0584 H   0  0  0  0  0  0
    3.4749    2.5798   -2.5648 H   0  0  0  0  0  0
    3.1921    1.2485   -3.7292 H   0  0  0  0  0  0
    5.2054    1.3603   -0.7917 H   0  0  0  0  0  0
    0.9264    1.4439   -2.9393 H   0  0  0  0  0  0
    4.4159    0.2972    0.1830 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 38 45  1  0  0  0
 38 46  1  0  0  0
 38 47  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 48  1  0  0  0
 40 49  1  0  0  0
 40 52  1  0  0  0
 40 54  1  0  0  0
 41 42  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 42 53  1  0  0  0
M  CHG  1  40   1
M  END
> <s_m_entry_id>
7263

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34108.6982001397

> <r_psp_Prime_Solv_GB>
-5276.62461161909

> <r_psp_Prime_Coulomb>
-26405.0049586596

> <r_psp_Prime_vdW>
-4035.76973637257

> <r_psp_Prime_Covalent>
4438.24026219705

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2181.2543958663

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.317908536571

> <r_psp_Prime_Packing>
-57.5589597222681

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.48896445517

> <r_psp_Prime_Bond_SGB>
49969.6605205838

> <r_psp_Prime_Angle_Covalent>
2235.67989154461

> <r_psp_Prime_Angle_SGB>
-21651.8506942195

> <r_psp_Prime_Torsion_Covalent>
1735.07140619727

> <r_psp_Prime_NB14_LJ>
4240.52948225607

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25577.9327245927

> <r_psp_Prime_NB14_SGB>
-15624.3495080194

> <r_psp_Prime_NBShort_LJ>
-7860.54213898413

> <r_psp_Prime_NBShort_Lipo>
-2181.2543958663

> <r_psp_Prime_NBShort_Elec>
-53043.6024723376

> <r_psp_Prime_NBShort_SGB>
17992.018865442

> <r_psp_Prime_NBLong_LJ>
-415.757079644507

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1060.66478908526

> <r_psp_Prime_NBLong_SGB>
-1222.00587144495

> <r_psp_Prime_Self_SGB>
-34740.097923961

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
187

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NAXTMoW0NIM10pW0NASF0oW05IMl0pW0NIMl1bTkhdMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0173

> <r_epik_Ionization_Penalty_Charging>
  0.0165

> <r_epik_Ionization_Penalty_Neutral>
  0.0008

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.0165153254507171

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
38.999263

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,56973401-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
288

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-6.90945676621407

> <r_i_glide_ligand_efficiency>
-0.276378270648563

> <r_i_glide_ligand_efficiency_sa>
-0.808134964965899

> <r_i_glide_ligand_efficiency_ln>
-1.63774831330333

> <r_i_glide_gscore>
-6.90945676621407

> <r_i_glide_evdw>
-32.6807441711426

> <r_i_glide_ecoul>
-0.943894028663635

> <r_i_glide_energy>
-33.6246381998062

> <r_i_glide_einternal>
19.7042751312256

> <r_i_glide_emodel>
-26.8081724089227

> <i_i_glide_confnum>
145

> <i_i_glide_posenum>
15

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
56973401

> <s_rge_R1_s_m_title>
56973401

> <s_rge_R1_s_m_entry_id>
16189

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.145

> <s_rge_R1_s_m_smiles>
[*]CC1(C)[C@H](N)CN1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
82

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
145

> <r_rge_R1_r_sd_MW>
100.1622

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
38.05

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.615

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC1(C)[C@H](N)CN1

> <i_rge_R1_i_sd_canvasUID>
91

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC1(C)[C@H](N)CN1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
255985344bc82007933054352f190ac8c82a94087180355717ffe7a6

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-28.8966144434016

> <r_psp_MMGBSA_dG_Bind_Coulomb>
60.0531028342157

> <r_psp_MMGBSA_dG_Bind_Covalent>
18.5426644392164

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.220303453390329

> <r_psp_MMGBSA_dG_Bind_Lipo>
-29.1255871623389

> <r_psp_MMGBSA_dG_Bind_Packing>
-1.71431729505923

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-49.9495946009474

> <r_psp_MMGBSA_dG_Bind_vdW>
-26.4825792050192

> <r_psp_Lig_Strain_Energy>
23.3164983269294

> <r_psp_Lig_Strain_Coulomb>
0.899546643828778

> <r_psp_Lig_Strain_Covalent>
18.5428653073311

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.875253764823632

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.6365846520346

> <r_psp_Lig_Strain_vdW>
5.38592479262768

> <r_psp_Ligand_Energy>
15.4494550375485

> <r_psp_Ligand_Coulomb>
-6.14224755077625

> <r_psp_Ligand_Covalent>
29.2910719364245

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.60417636648485

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-20.1232366555546

> <r_psp_Ligand_vdW>
14.0280436739398

> <r_psp_Complex_Energy>
-34108.6982001397

> <r_psp_Complex_Coulomb>
-26405.0049586596

> <r_psp_Complex_Covalent>
4438.24026219705

> <r_psp_Complex_Hbond>
-550.317908536571

> <r_psp_Complex_Lipo>
-2181.2543958663

> <r_psp_Complex_Packing>
-57.5589597222681

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5276.62461161909

> <r_psp_Complex_vdW>
-4035.76973637257

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-52.2131127702814

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
59.1535561903474

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.00020086811400688

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.220303453390102

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-28.2503333975101

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-1.71431729505928

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-49.3130099489117

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-31.8685039976513

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.15586457773607

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.7337968666041

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-6.84936358474224

> <r_i_glide_lipo>
-4.11460850241158

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.78283227070092

> <r_i_glide_erotb>
0.812608386335117

> <r_i_glide_esite>
-0.0490030665800106

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2404

> <s_rge_R1_s_st_Chirality_1>
4_R_5_2_6_14

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   340.467

> <r_qp_dipole>
     4.938

> <r_qp_SASA>
   640.139

> <r_qp_FOSA>
   369.758

> <r_qp_FISA>
   108.407

> <r_qp_PISA>
   161.975

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1142.009

> <r_qp_donorHB>
     5.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0213478

> <r_qp_ACxDN^.5/SA>
   0.0122258

> <r_qp_glob>
   0.8254109

> <r_qp_QPpolrz>
    37.886

> <r_qp_QPlogPC16>
    11.861

> <r_qp_QPlogPoct>
    21.624

> <r_qp_QPlogPw>
    12.767

> <r_qp_QPlogPo/w>
     2.996

> <r_qp_QPlogS>
    -3.696

> <r_qp_CIQPlogS>
    -3.481

> <r_qp_QPlogHERG>
    -5.856

> <r_qp_QPPCaco>
   231.620

> <r_qp_QPlogBB>
    -0.400

> <r_qp_QPPMDCK>
   112.623

> <r_qp_QPlogKp>
    -4.529

> <r_qp_IP(eV)>
     8.210

> <r_qp_EA(eV)>
     0.287

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.391

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    86.814

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    84.702

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00202691885798162

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,56973401
                    3D
 Structure written by MMmdl.
 54 57  0  0  1  0            999 V2000
   -3.1295    1.6997    0.0502 C   0  0  0  0  0  0
   -2.1015    0.7511    0.0141 C   0  0  0  0  0  0
   -0.7261    1.1052    0.0960 C   0  0  0  0  0  0
   -0.3965    2.4659    0.2332 C   0  0  0  0  0  0
   -1.4165    3.4147    0.2721 C   0  0  0  0  0  0
   -2.7527    3.0361    0.1802 C   0  0  0  0  0  0
    0.0488   -0.1084    0.0075 C   0  0  0  0  0  0
   -0.8732   -1.1634   -0.0725 C   0  0  0  0  0  0
   -2.1405   -0.6172   -0.0951 N   0  0  0  0  0  0
   -0.6221   -2.5905   -0.1803 C   0  0  0  0  0  0
   -1.7085   -3.3779   -0.0371 N   0  0  0  0  0  0
    0.5109   -3.0348   -0.3709 O   0  0  0  0  0  0
   -1.7244   -4.8399   -0.1218 C   0  0  0  0  0  0
   -2.9574   -5.4711    0.5694 C   0  0  0  0  0  0
   -3.0069   -7.0083    0.4664 C   0  0  0  0  0  0
   -2.8442   -7.4989   -0.9810 C   0  0  0  0  0  0
   -1.5533   -6.9522   -1.6113 C   0  0  0  0  0  0
   -1.4730   -5.4143   -1.5420 C   0  0  0  0  0  0
   -4.1706    1.4192   -0.0153 H   0  0  0  0  0  0
    0.6341    2.7803    0.3060 H   0  0  0  0  0  0
   -1.1676    4.4608    0.3754 H   0  0  0  0  0  0
   -3.5180    3.7979    0.2134 H   0  0  0  0  0  0
   -2.9669   -1.1915   -0.1745 H   0  0  0  0  0  0
   -2.6105   -2.9362    0.0590 H   0  0  0  0  0  0
   -0.8790   -5.1881    0.4776 H   0  0  0  0  0  0
   -2.9899   -5.1802    1.6204 H   0  0  0  0  0  0
   -3.8624   -5.0775    0.1037 H   0  0  0  0  0  0
   -2.2163   -7.4372    1.0841 H   0  0  0  0  0  0
   -3.9463   -7.3772    0.8800 H   0  0  0  0  0  0
   -2.8375   -8.5893   -1.0057 H   0  0  0  0  0  0
   -3.7043   -7.1851   -1.5744 H   0  0  0  0  0  0
   -0.6912   -7.3807   -1.0976 H   0  0  0  0  0  0
   -1.4797   -7.2800   -2.6489 H   0  0  0  0  0  0
   -2.2235   -5.0086   -2.2225 H   0  0  0  0  0  0
   -0.5009   -5.0929   -1.9181 H   0  0  0  0  0  0
    1.5751   -0.1676    0.0287 C   0  0  0  0  0  0
    2.2782   -0.1560   -1.3640 C   0  0  2  0  0  0
    3.7691   -0.5409   -1.1610 C   0  0  0  0  0  0
    2.0253    1.1234   -2.1845 C   0  0  1  0  0  0
    3.1278    2.1848   -2.3341 N   0  3  0  0  0  0
    1.8047    0.1843   -3.3577 C   0  0  0  0  0  0
    1.6261   -0.9311   -2.4272 N   0  0  0  0  0  0
    1.9711    0.6495    0.6332 H   0  0  0  0  0  0
    1.8790   -1.0642    0.5699 H   0  0  0  0  0  0
    4.2701    0.1442   -0.4762 H   0  0  0  0  0  0
    4.3275   -0.5357   -2.0981 H   0  0  0  0  0  0
    3.8616   -1.5441   -0.7424 H   0  0  0  0  0  0
    1.1484    1.7102   -1.9129 H   0  0  0  0  0  0
    3.9916    1.7476   -2.6219 H   0  0  0  0  0  0
    0.9340    0.3951   -3.9799 H   0  0  0  0  0  0
    2.6944    0.0653   -3.9798 H   0  0  0  0  0  0
    3.2791    2.6546   -1.4529 H   0  0  0  0  0  0
    2.0119   -1.8356   -2.6610 H   0  0  0  0  0  0
    2.8616    2.8695   -3.0273 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 38 45  1  0  0  0
 38 46  1  0  0  0
 38 47  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 48  1  0  0  0
 40 49  1  0  0  0
 40 52  1  0  0  0
 40 54  1  0  0  0
 41 42  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 42 53  1  0  0  0
M  CHG  1  40   1
M  END
> <s_m_entry_id>
7283

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34126.6116082864

> <r_psp_Prime_Solv_GB>
-5266.30571079225

> <r_psp_Prime_Coulomb>
-26413.3870395046

> <r_psp_Prime_vdW>
-4051.01885662288

> <r_psp_Prime_Covalent>
4429.27922387769

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.79282508163

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.133866175182

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.653598022164

> <r_psp_Prime_Bond_SGB>
49977.2760105268

> <r_psp_Prime_Angle_Covalent>
2233.71778482316

> <r_psp_Prime_Angle_SGB>
-21655.5067342472

> <r_psp_Prime_Torsion_Covalent>
1727.90784103236

> <r_psp_Prime_NB14_LJ>
4241.10741548922

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25572.7210804248

> <r_psp_Prime_NB14_SGB>
-15623.2291014128

> <r_psp_Prime_NBShort_LJ>
-7877.04396625826

> <r_psp_Prime_NBShort_Lipo>
-2178.79282508163

> <r_psp_Prime_NBShort_Elec>
-53053.8501618506

> <r_psp_Prime_NBShort_SGB>
18008.3758961974

> <r_psp_Prime_NBLong_LJ>
-415.082305853835

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1067.7420419211

> <r_psp_Prime_NBLong_SGB>
-1226.37028155879

> <r_psp_Prime_Self_SGB>
-34746.8515002976

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
207

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NAXTMoW0NIM10pW0NAQEhdKFtOSDJdKVtDSDJdW05IXTMpYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0173

> <r_epik_Ionization_Penalty_Charging>
  0.0165

> <r_epik_Ionization_Penalty_Neutral>
  0.0008

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.0165153254507171

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
40.019552

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,56973401-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
290

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.5914137358609

> <r_i_glide_ligand_efficiency>
-0.343656549434436

> <r_i_glide_ligand_efficiency_sa>
-1.00485784532115

> <r_i_glide_ligand_efficiency_ln>
-2.03642251929264

> <r_i_glide_gscore>
-8.5914137358609

> <r_i_glide_evdw>
-39.0490036010742

> <r_i_glide_ecoul>
-0.479190796613693

> <r_i_glide_energy>
-39.5281943976879

> <r_i_glide_einternal>
11.4926795959473

> <r_i_glide_emodel>
-53.8316522428223

> <i_i_glide_confnum>
118

> <i_i_glide_posenum>
336

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
56973401

> <s_rge_R1_s_m_title>
56973401

> <s_rge_R1_s_m_entry_id>
16189

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.145

> <s_rge_R1_s_m_smiles>
[*]CC1(C)[C@H](N)CN1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
82

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
145

> <r_rge_R1_r_sd_MW>
100.1622

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
38.05

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.615

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC1(C)[C@H](N)CN1

> <i_rge_R1_i_sd_canvasUID>
91

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC1(C)[C@H](N)CN1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
d903a5c5f4b444c96a53c23cc23b9e73b48d091d718eff52d7be289b

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-43.5198707300151

> <r_psp_MMGBSA_dG_Bind_Coulomb>
50.1018831990914

> <r_psp_MMGBSA_dG_Bind_Covalent>
11.011021233403

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0362610920011548

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.1826683842496

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-38.5791640367552

> <r_psp_MMGBSA_dG_Bind_vdW>
-39.8346816494104

> <r_psp_Lig_Strain_Energy>
17.6757369246208

> <r_psp_Lig_Strain_Coulomb>
0.346944708162582

> <r_psp_Lig_Strain_Covalent>
11.0112221015162

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.180120575474872

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.328282798627527

> <r_psp_Lig_Strain_vdW>
6.46573233809463

> <r_psp_Ligand_Energy>
12.1593031773646

> <r_psp_Ligand_Coulomb>
-4.57310876073323

> <r_psp_Ligand_Covalent>
27.8616768228762

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.08552435989625

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-21.1747663929053

> <r_psp_Ligand_vdW>
12.1310258680232

> <r_psp_Complex_Energy>
-34126.6116082864

> <r_psp_Complex_Coulomb>
-26413.3870395046

> <r_psp_Complex_Covalent>
4429.27922387769

> <r_psp_Complex_Hbond>
-550.133866175182

> <r_psp_Complex_Lipo>
-2178.79282508163

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5266.30571079225

> <r_psp_Complex_vdW>
-4051.01885662288

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-61.195607654583

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
49.7549384908889

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0362610920009274

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.3627889597196

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-38.2508812381257

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.3004139875097

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.7407948292006

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.61119224380091

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.3155135482981

> <r_i_glide_lipo>
-5.3492720997347

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.03042122291555

> <r_i_glide_erotb>
0.812608386335117

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
906

> <s_rge_R1_s_st_Chirality_1>
4_R_5_2_6_14

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   340.467

> <r_qp_dipole>
     5.512

> <r_qp_SASA>
   643.423

> <r_qp_FOSA>
   380.569

> <r_qp_FISA>
   101.518

> <r_qp_PISA>
   161.336

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1145.838

> <r_qp_donorHB>
     5.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0265128

> <r_qp_ACxDN^.5/SA>
   0.0121634

> <r_qp_glob>
   0.8230331

> <r_qp_QPpolrz>
    38.033

> <r_qp_QPlogPC16>
    11.844

> <r_qp_QPlogPoct>
    21.703

> <r_qp_QPlogPw>
    12.723

> <r_qp_QPlogPo/w>
     3.065

> <r_qp_QPlogS>
    -3.752

> <r_qp_CIQPlogS>
    -3.481

> <r_qp_QPlogHERG>
    -5.891

> <r_qp_QPPCaco>
   269.218

> <r_qp_QPlogBB>
    -0.338

> <r_qp_QPPMDCK>
   132.507

> <r_qp_QPlogKp>
    -4.405

> <r_qp_IP(eV)>
     8.297

> <r_qp_EA(eV)>
     0.341

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.399

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    88.389

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    87.046

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00237444698235719

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,56973437
                    3D
 Structure written by MMmdl.
 52 55  0  0  1  0            999 V2000
   -3.4175   -1.3950    0.2412 C   0  0  0  0  0  0
   -2.2629   -0.6149    0.1158 C   0  0  0  0  0  0
   -0.9581   -1.1788    0.0244 C   0  0  0  0  0  0
   -0.8387   -2.5807    0.0682 C   0  0  0  0  0  0
   -1.9858   -3.3618    0.1941 C   0  0  0  0  0  0
   -3.2461   -2.7782    0.2782 C   0  0  0  0  0  0
   -0.0197   -0.0875   -0.1073 C   0  0  0  0  0  0
   -0.7743    1.0959   -0.0390 C   0  0  0  0  0  0
   -2.1025    0.7472    0.0499 N   0  0  0  0  0  0
   -0.3807    2.4850   -0.1640 C   0  0  0  0  0  0
    0.9187    2.7296    0.0870 N   0  0  0  0  0  0
   -1.1994    3.3627   -0.4465 O   0  0  0  0  0  0
    1.5814    4.0330    0.0248 C   0  0  0  0  0  0
    2.9405    4.0484    0.7654 C   0  0  0  0  0  0
    3.6683    5.4054    0.6980 C   0  0  0  0  0  0
    3.7901    5.9304   -0.7416 C   0  0  0  0  0  0
    2.4152    6.0104   -1.4242 C   0  0  0  0  0  0
    1.6655    4.6640   -1.3914 C   0  0  0  0  0  0
   -4.4014   -0.9543    0.3080 H   0  0  0  0  0  0
    0.1272   -3.0583    0.0055 H   0  0  0  0  0  0
   -1.8959   -4.4378    0.2267 H   0  0  0  0  0  0
   -4.1140   -3.4143    0.3752 H   0  0  0  0  0  0
   -2.8321    1.4451    0.0752 H   0  0  0  0  0  0
    1.5262    1.9343    0.2232 H   0  0  0  0  0  0
    0.9542    4.7155    0.6041 H   0  0  0  0  0  0
    2.8042    3.7647    1.8101 H   0  0  0  0  0  0
    3.5937    3.2976    0.3173 H   0  0  0  0  0  0
    3.1284    6.1345    1.3042 H   0  0  0  0  0  0
    4.6594    5.3161    1.1444 H   0  0  0  0  0  0
    4.2609    6.9142   -0.7388 H   0  0  0  0  0  0
    4.4488    5.2779   -1.3169 H   0  0  0  0  0  0
    1.8101    6.7711   -0.9284 H   0  0  0  0  0  0
    2.5324    6.3436   -2.4561 H   0  0  0  0  0  0
    2.1874    3.9725   -2.0546 H   0  0  0  0  0  0
    0.6677    4.8059   -1.8082 H   0  0  0  0  0  0
    2.3542   -1.9125   -3.4922 O   0  0  0  0  0  0
    1.4509   -1.4611   -2.5006 C   0  0  0  0  0  0
    2.1103   -0.4680   -1.5005 C   0  0  2  0  0  0
    2.5495    0.8137   -2.2454 C   0  0  0  0  0  0
    3.2310   -1.1047   -0.6729 C   0  0  0  0  0  0
    2.3041   -0.9675    0.5218 C   0  0  0  0  0  0
    1.3489   -0.1970   -0.2722 N   0  0  0  0  0  0
    1.8861   -2.5072   -4.0830 H   0  0  0  0  0  0
    0.5910   -1.0014   -2.9892 H   0  0  0  0  0  0
    1.0773   -2.3446   -1.9849 H   0  0  0  0  0  0
    3.2643    0.5952   -3.0391 H   0  0  0  0  0  0
    3.0266    1.5266   -1.5719 H   0  0  0  0  0  0
    1.6948    1.3180   -2.6981 H   0  0  0  0  0  0
    3.4835   -2.1321   -0.9394 H   0  0  0  0  0  0
    4.1428   -0.5092   -0.6012 H   0  0  0  0  0  0
    1.8921   -1.9072    0.8902 H   0  0  0  0  0  0
    2.7127   -0.3910    1.3523 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 42  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
 41 42  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
M  END
> <s_m_entry_id>
7532

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34117.2888686821

> <r_psp_Prime_Solv_GB>
-5192.75242231648

> <r_psp_Prime_Coulomb>
-26467.5682353656

> <r_psp_Prime_vdW>
-4049.52336258849

> <r_psp_Prime_Covalent>
4417.42231417707

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.51065328876

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.103975312308

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.714741175437

> <r_psp_Prime_Bond_SGB>
49976.8505213588

> <r_psp_Prime_Angle_Covalent>
2227.53443734738

> <r_psp_Prime_Angle_SGB>
-21651.12156427

> <r_psp_Prime_Torsion_Covalent>
1721.17313565424

> <r_psp_Prime_NB14_LJ>
4241.22272832102

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25588.6629693008

> <r_psp_Prime_NB14_SGB>
-15631.2587439692

> <r_psp_Prime_NBShort_LJ>
-7876.09578987488

> <r_psp_Prime_NBShort_Lipo>
-2178.51065328876

> <r_psp_Prime_NBShort_Elec>
-53073.2878631648

> <r_psp_Prime_NBShort_SGB>
18029.4108076116

> <r_psp_Prime_NBLong_LJ>
-414.650301034636

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.05665849838

> <r_psp_Prime_NBLong_SGB>
-1169.80743962241

> <r_psp_Prime_Self_SGB>
-34746.8260034253

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
456

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W09IXVtDSDJdW0NAXTEoW0NIM10pW0NIMl1bQ0gyXU4xYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0096

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0096

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
28.738499

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,56973437-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
299

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.39597752727535

> <r_i_glide_ligand_efficiency>
-0.335839101091014

> <r_i_glide_ligand_efficiency_sa>
-0.981999487721944

> <r_i_glide_ligand_efficiency_ln>
-1.9900982811073

> <r_i_glide_gscore>
-8.39597752727535

> <r_i_glide_evdw>
-37.2401657104492

> <r_i_glide_ecoul>
-0.386994153261185

> <r_i_glide_energy>
-37.6271598637104

> <r_i_glide_einternal>
4.17195892333984

> <r_i_glide_emodel>
-54.5375221196638

> <i_i_glide_confnum>
100

> <i_i_glide_posenum>
285

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
56973437

> <s_rge_R1_s_m_title>
56973437

> <s_rge_R1_s_m_entry_id>
16194

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.146

> <s_rge_R1_s_m_smiles>
[*]N1CCC1(C)CO

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
83

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
146

> <r_rge_R1_r_sd_MW>
101.1469

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
32.26

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.6405

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCC1(C)CCN1

> <i_rge_R1_i_sd_canvasUID>
92

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCC1(C)CCN1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
8e665dc89b96b31e198dae33fbd667d9e7c2b98c783d19369fc60339

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-35.7885449704045

> <r_psp_MMGBSA_dG_Bind_Coulomb>
1.02224341788315

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.82615984894619

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00637022912678731

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.949156910769

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
20.701445945615

> <r_psp_MMGBSA_dG_Bind_vdW>
-36.3828670428697

> <r_psp_Lig_Strain_Energy>
16.2325179409757

> <r_psp_Lig_Strain_Coulomb>
6.64421102797447

> <r_psp_Lig_Strain_Covalent>
3.82636071705902

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
1.08800860393157

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-2.72280819531363

> <r_psp_Lig_Strain_vdW>
7.39674578732429

> <r_psp_Ligand_Energy>
13.7507170220642

> <r_psp_Ligand_Coulomb>
-9.67466484049532

> <r_psp_Ligand_Covalent>
23.1896285067094

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-3.03686404051393

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-6.90208789950196

> <r_psp_Ligand_vdW>
10.174705295866

> <r_psp_Complex_Energy>
-34117.2888686821

> <r_psp_Complex_Coulomb>
-26467.5682353656

> <r_psp_Complex_Covalent>
4417.42231417707

> <r_psp_Complex_Hbond>
-550.103975312308

> <r_psp_Complex_Lipo>
-2178.51065328876

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5192.75242231648

> <r_psp_Complex_vdW>
-4049.52336258849

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-52.021062911328

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.62196761013183

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00637022912655993

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.0371655146955

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
23.4242541409312

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-43.7796128301989

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.43154179881618

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.14731269822427

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.4829576541335

> <r_i_glide_lipo>
-5.13139989778798

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.15722644549029

> <r_i_glide_erotb>
0.812706224514551

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1244

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   341.452

> <r_qp_dipole>
     3.074

> <r_qp_SASA>
   602.703

> <r_qp_FOSA>
   341.151

> <r_qp_FISA>
   103.754

> <r_qp_PISA>
   157.798

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1114.540

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0084782

> <r_qp_ACxDN^.5/SA>
   0.0120700

> <r_qp_glob>
   0.8625658

> <r_qp_QPpolrz>
    37.388

> <r_qp_QPlogPC16>
    11.139

> <r_qp_QPlogPoct>
    18.873

> <r_qp_QPlogPw>
    10.597

> <r_qp_QPlogPo/w>
     3.623

> <r_qp_QPlogS>
    -4.790

> <r_qp_CIQPlogS>
    -4.597

> <r_qp_QPlogHERG>
    -4.508

> <r_qp_QPPCaco>
  1028.021

> <r_qp_QPlogBB>
    -0.607

> <r_qp_QPPMDCK>
   509.709

> <r_qp_QPlogKp>
    -2.492

> <r_qp_IP(eV)>
     8.364

> <r_qp_EA(eV)>
     0.516

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.529

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    70.452

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0178543114338614

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,56973437
                    3D
 Structure written by MMmdl.
 52 55  0  0  1  0            999 V2000
   -3.4183   -1.4063    0.2277 C   0  0  0  0  0  0
   -2.2646   -0.6236    0.1076 C   0  0  0  0  0  0
   -0.9583   -1.1849    0.0213 C   0  0  0  0  0  0
   -0.8359   -2.5862    0.0652 C   0  0  0  0  0  0
   -1.9816   -3.3696    0.1893 C   0  0  0  0  0  0
   -3.2436   -2.7890    0.2677 C   0  0  0  0  0  0
   -0.0212   -0.0923   -0.1065 C   0  0  0  0  0  0
   -0.7780    1.0899   -0.0412 C   0  0  0  0  0  0
   -2.1064    0.7392    0.0424 N   0  0  0  0  0  0
   -0.3845    2.4787   -0.1673 C   0  0  0  0  0  0
    0.9133    2.7230    0.0909 N   0  0  0  0  0  0
   -1.2005    3.3551   -0.4613 O   0  0  0  0  0  0
    1.5823    4.0224    0.0176 C   0  0  0  0  0  0
    2.9414    4.0376    0.7586 C   0  0  0  0  0  0
    3.6785    5.3887    0.6757 C   0  0  0  0  0  0
    3.8034    5.8961   -0.7698 C   0  0  0  0  0  0
    2.4278    5.9811   -1.4500 C   0  0  0  0  0  0
    1.6691    4.6404   -1.4044 C   0  0  0  0  0  0
   -4.4036   -0.9681    0.2890 H   0  0  0  0  0  0
    0.1314   -3.0608    0.0050 H   0  0  0  0  0  0
   -1.8891   -4.4454    0.2235 H   0  0  0  0  0  0
   -4.1104   -3.4269    0.3616 H   0  0  0  0  0  0
   -2.8374    1.4359    0.0640 H   0  0  0  0  0  0
    1.5155    1.9273    0.2477 H   0  0  0  0  0  0
    0.9575    4.7129    0.5899 H   0  0  0  0  0  0
    2.8031    3.7667    1.8065 H   0  0  0  0  0  0
    3.5903    3.2778    0.3193 H   0  0  0  0  0  0
    3.1433    6.1284    1.2731 H   0  0  0  0  0  0
    4.6691    5.2984    1.1233 H   0  0  0  0  0  0
    4.2839    6.8752   -0.7794 H   0  0  0  0  0  0
    4.4543    5.2300   -1.3385 H   0  0  0  0  0  0
    1.8294    6.7501   -0.9589 H   0  0  0  0  0  0
    2.5452    6.3051   -2.4849 H   0  0  0  0  0  0
    2.1864    3.9404   -2.0621 H   0  0  0  0  0  0
    0.6720    4.7849   -1.8216 H   0  0  0  0  0  0
    3.5695    0.5387   -3.1983 O   0  0  0  0  0  0
    2.5321    0.7892   -2.2693 C   0  0  0  0  0  0
    2.1114   -0.4850   -1.4906 C   0  0  1  0  0  0
    1.4704   -1.5085   -2.4626 C   0  0  0  0  0  0
    3.2371   -1.0984   -0.6527 C   0  0  0  0  0  0
    2.3009   -0.9663    0.5352 C   0  0  0  0  0  0
    1.3484   -0.2001   -0.2664 N   0  0  0  0  0  0
    3.7795    1.3594   -3.6500 H   0  0  0  0  0  0
    2.8948    1.5545   -1.5824 H   0  0  0  0  0  0
    1.6785    1.2242   -2.7909 H   0  0  0  0  0  0
    2.1508   -1.7722   -3.2728 H   0  0  0  0  0  0
    0.5610   -1.1093   -2.9134 H   0  0  0  0  0  0
    1.2053   -2.4378   -1.9596 H   0  0  0  0  0  0
    3.5083   -2.1221   -0.9144 H   0  0  0  0  0  0
    4.1385   -0.4875   -0.5778 H   0  0  0  0  0  0
    1.8906   -1.9081    0.9002 H   0  0  0  0  0  0
    2.7011   -0.3887    1.3691 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 42  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
 41 42  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
M  END
> <s_m_entry_id>
7514

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34117.5481640479

> <r_psp_Prime_Solv_GB>
-5192.50128793262

> <r_psp_Prime_Coulomb>
-26468.8968236956

> <r_psp_Prime_vdW>
-4057.77397166175

> <r_psp_Prime_Covalent>
4425.18258486436

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.13535680873

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.17077482606

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.950247137496

> <r_psp_Prime_Bond_SGB>
49973.7822040639

> <r_psp_Prime_Angle_Covalent>
2226.44885061966

> <r_psp_Prime_Angle_SGB>
-21649.0245375651

> <r_psp_Prime_Torsion_Covalent>
1729.7834871072

> <r_psp_Prime_NB14_LJ>
4242.54062721855

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25585.0949984867

> <r_psp_Prime_NB14_SGB>
-15629.9088565406

> <r_psp_Prime_NBShort_LJ>
-7885.39551382974

> <r_psp_Prime_NBShort_Lipo>
-2177.13535680873

> <r_psp_Prime_NBShort_Elec>
-53072.7119128344

> <r_psp_Prime_NBShort_SGB>
18021.7793243995

> <r_psp_Prime_NBLong_LJ>
-414.919085050557

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.72009065215

> <r_psp_Prime_NBLong_SGB>
-1164.46203281914

> <r_psp_Prime_Self_SGB>
-34744.6673894711

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
438

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W09IXVtDSDJdW0NAQF0xKFtDSDNdKVtDSDJdW0NIMl1OMWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0096

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0096

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
28.097263

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,56973437-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
300

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.33701486763113

> <r_i_glide_ligand_efficiency>
-0.333480594705245

> <r_i_glide_ligand_efficiency_sa>
-0.975103173221668

> <r_i_glide_ligand_efficiency_ln>
-1.9761223638033

> <r_i_glide_gscore>
-8.33701486763113

> <r_i_glide_evdw>
-35.8782844543457

> <r_i_glide_ecoul>
-0.742453336715698

> <r_i_glide_energy>
-36.6207377910614

> <r_i_glide_einternal>
1.25052976608276

> <r_i_glide_emodel>
-52.3337909762613

> <i_i_glide_confnum>
39

> <i_i_glide_posenum>
193

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
56973437

> <s_rge_R1_s_m_title>
56973437

> <s_rge_R1_s_m_entry_id>
16194

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.146

> <s_rge_R1_s_m_smiles>
[*]N1CCC1(C)CO

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
83

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
146

> <r_rge_R1_r_sd_MW>
101.1469

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
32.26

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.6405

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCC1(C)CCN1

> <i_rge_R1_i_sd_canvasUID>
92

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCC1(C)CCN1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
a9280bbdf7c83c119cb2af02a252110b358cc0b7799a62f382c07758

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-38.502352593634

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.21748611110161

> <r_psp_MMGBSA_dG_Bind_Covalent>
12.3845566516538

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0731697428785765

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.6161679181378

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
25.0145242411872

> <r_psp_MMGBSA_dG_Bind_vdW>
-44.9946097142538

> <r_psp_Lig_Strain_Energy>
17.6832576618617

> <r_psp_Lig_Strain_Coulomb>
-1.11654485075764

> <r_psp_Lig_Strain_Covalent>
12.3847575197648

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.283877566335144

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.45832631243951

> <r_psp_Lig_Strain_vdW>
5.67284111407987

> <r_psp_Ligand_Energy>
16.2052292794963

> <r_psp_Ligand_Coulomb>
-3.76352364146453

> <r_psp_Ligand_Covalent>
22.3915023912979

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.99455655311234

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.9640318112214

> <r_psp_Ligand_vdW>
10.5358388939966

> <r_psp_Complex_Energy>
-34117.5481640479

> <r_psp_Complex_Coulomb>
-26468.8968236956

> <r_psp_Complex_Covalent>
4425.18258486436

> <r_psp_Complex_Hbond>
-550.17077482606

> <r_psp_Complex_Lipo>
-2177.13535680873

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5192.50128793262

> <r_psp_Complex_vdW>
-4057.77397166175

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-56.1856102554448

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.1009412603853

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0731697428783491

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.9000454844681

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
24.5561979287495

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.6674508283381

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.54009410374536

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.31014115561804

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.12621138709073

> <r_i_glide_lipo>
-5.01053077655419

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.23390809236686

> <r_i_glide_erotb>
0.812706224514551

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1334

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   341.452

> <r_qp_dipole>
     2.738

> <r_qp_SASA>
   595.455

> <r_qp_FOSA>
   337.646

> <r_qp_FISA>
   102.116

> <r_qp_PISA>
   155.693

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1108.471

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0067637

> <r_qp_ACxDN^.5/SA>
   0.0122169

> <r_qp_glob>
   0.8698926

> <r_qp_QPpolrz>
    37.125

> <r_qp_QPlogPC16>
    11.076

> <r_qp_QPlogPoct>
    18.769

> <r_qp_QPlogPw>
    10.554

> <r_qp_QPlogPo/w>
     3.599

> <r_qp_QPlogS>
    -4.667

> <r_qp_CIQPlogS>
    -4.597

> <r_qp_QPlogHERG>
    -4.380

> <r_qp_QPPCaco>
  1065.450

> <r_qp_QPlogBB>
    -0.577

> <r_qp_QPPMDCK>
   529.797

> <r_qp_QPlogKp>
    -2.469

> <r_qp_IP(eV)>
     8.335

> <r_qp_EA(eV)>
     0.493

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.518

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    70.463

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.024956138027781

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,56973797
                    3D
 Structure written by MMmdl.
 50 53  0  0  1  0            999 V2000
   -3.3506   -1.3132   -0.3013 C   0  0  0  0  0  0
   -2.2113   -0.5072   -0.1998 C   0  0  0  0  0  0
   -0.8916   -1.0452   -0.1968 C   0  0  0  0  0  0
   -0.7358   -2.4394   -0.2887 C   0  0  0  0  0  0
   -1.8694   -3.2440   -0.3896 C   0  0  0  0  0  0
   -3.1464   -2.6898   -0.3967 C   0  0  0  0  0  0
    0.0124    0.0715   -0.0894 C   0  0  0  0  0  0
   -0.7565    1.2344   -0.0034 C   0  0  0  0  0  0
   -2.0794    0.8595   -0.0889 N   0  0  0  0  0  0
   -0.3580    2.6214    0.0879 C   0  0  0  0  0  0
    0.9620    2.8178    0.2665 N   0  0  0  0  0  0
   -1.1836    3.5343    0.0158 O   0  0  0  0  0  0
    1.6366    4.1130    0.3583 C   0  0  0  0  0  0
    3.0274    4.0202    1.0319 C   0  0  0  0  0  0
    3.7679    5.3697    1.1129 C   0  0  0  0  0  0
    3.8347    6.0778   -0.2498 C   0  0  0  0  0  0
    2.4320    6.2610   -0.8510 C   0  0  0  0  0  0
    1.6642    4.9290   -0.9619 C   0  0  0  0  0  0
   -4.3477   -0.8975   -0.3047 H   0  0  0  0  0  0
    0.2445   -2.8911   -0.2792 H   0  0  0  0  0  0
   -1.7559   -4.3157   -0.4626 H   0  0  0  0  0  0
   -4.0023   -3.3441   -0.4758 H   0  0  0  0  0  0
   -2.8248    1.5407   -0.0669 H   0  0  0  0  0  0
    1.5650    2.0079    0.2340 H   0  0  0  0  0  0
    1.0451    4.7140    1.0537 H   0  0  0  0  0  0
    2.9340    3.5995    2.0342 H   0  0  0  0  0  0
    3.6518    3.3332    0.4581 H   0  0  0  0  0  0
    3.2626    6.0163    1.8321 H   0  0  0  0  0  0
    4.7757    5.2164    1.5010 H   0  0  0  0  0  0
    4.3223    7.0474   -0.1416 H   0  0  0  0  0  0
    4.4548    5.4980   -0.9354 H   0  0  0  0  0  0
    1.8616    6.9546   -0.2313 H   0  0  0  0  0  0
    2.5080    6.7270   -1.8341 H   0  0  0  0  0  0
    2.1451    4.3282   -1.7356 H   0  0  0  0  0  0
    0.6496    5.1326   -1.3063 H   0  0  0  0  0  0
    1.3821    0.0158   -0.0626 O   0  0  0  0  0  0
    1.9655   -0.5504   -1.2321 C   0  0  0  0  0  0
    3.4140   -0.0520   -1.3581 C   0  0  2  0  0  0
    3.4653    1.2754   -1.4792 F   0  0  0  0  0  0
    4.1530   -0.7286   -2.5265 C   0  0  0  0  0  0
    5.6589   -0.8053   -2.5196 C   0  0  0  0  0  0
    4.8281   -2.0619   -2.3242 C   0  0  0  0  0  0
    1.9561   -1.6375   -1.1491 H   0  0  0  0  0  0
    1.4083   -0.2881   -2.1352 H   0  0  0  0  0  0
    3.9381   -0.2663   -0.4250 H   0  0  0  0  0  0
    3.6677   -0.5455   -3.4863 H   0  0  0  0  0  0
    6.1882   -0.6601   -3.4615 H   0  0  0  0  0  0
    6.2018   -0.3890   -1.6703 H   0  0  0  0  0  0
    4.7870   -2.5256   -1.3380 H   0  0  0  0  0  0
    4.7742   -2.7948   -3.1296 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 43  1  0  0  0
 37 44  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 45  1  0  0  0
 40 42  1  0  0  0
 40 41  1  0  0  0
 40 46  1  0  0  0
 41 42  1  0  0  0
 41 47  1  0  0  0
 41 48  1  0  0  0
 42 49  1  0  0  0
 42 50  1  0  0  0
M  END
> <s_m_entry_id>
7928

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34073.0624444244

> <r_psp_Prime_Solv_GB>
-5186.87415081956

> <r_psp_Prime_Coulomb>
-26440.2938296259

> <r_psp_Prime_vdW>
-4045.7192467016

> <r_psp_Prime_Covalent>
4424.51273471456

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.31127840508

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.124139599235

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.653224869438

> <r_psp_Prime_Bond_SGB>
49963.157081601

> <r_psp_Prime_Angle_Covalent>
2227.55266815432

> <r_psp_Prime_Angle_SGB>
-21642.7365152667

> <r_psp_Prime_Torsion_Covalent>
1729.3068416908

> <r_psp_Prime_NB14_LJ>
4238.88174273404

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25585.2216835352

> <r_psp_Prime_NB14_SGB>
-15621.9609353239

> <r_psp_Prime_NBShort_LJ>
-7869.61776936201

> <r_psp_Prime_NBShort_Lipo>
-2178.31127840508

> <r_psp_Prime_NBShort_Elec>
-53041.4937625221

> <r_psp_Prime_NBShort_SGB>
18017.9078466374

> <r_psp_Prime_NBLong_LJ>
-414.983220073622

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1015.978249361

> <r_psp_Prime_NBLong_SGB>
-1165.11685150393

> <r_psp_Prime_Self_SGB>
-34738.1247769635

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
852

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIMl0xW0NIMl1bQ0hdMVtDQEBIXShGKVtDSDJdT2MoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.862139

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,56973797-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
301

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.64543107765197

> <r_i_glide_ligand_efficiency>
-0.305817243106079

> <r_i_glide_ligand_efficiency_sa>
-0.894215042534075

> <r_i_glide_ligand_efficiency_ln>
-1.81219628048446

> <r_i_glide_gscore>
-7.64543107765197

> <r_i_glide_evdw>
-32.7357559204102

> <r_i_glide_ecoul>
-1.87690472602844

> <r_i_glide_energy>
-34.6126606464386

> <r_i_glide_einternal>
11.3237619400024

> <r_i_glide_emodel>
-41.817835117731

> <i_i_glide_confnum>
104

> <i_i_glide_posenum>
328

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
56973797

> <s_rge_R1_s_m_title>
56973797

> <s_rge_R1_s_m_entry_id>
16195

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.147

> <s_rge_R1_s_m_smiles>
[*]OC[C@H](F)C1CC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
84

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
147

> <r_rge_R1_r_sd_MW>
104.1228

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.8915

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OC[C@H](F)C1CC1

> <i_rge_R1_i_sd_canvasUID>
93

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OC[C@H](F)C1CC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
8684e54e78749dd36d407463f8bfaf8fb527c7d4ce3ae4ae42a7ea3b

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-21.1447322459862

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-0.965386621926882

> <r_psp_MMGBSA_dG_Bind_Covalent>
8.61860140461431

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0265345160540846

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.677403563498

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
30.1297136807716

> <r_psp_MMGBSA_dG_Bind_vdW>
-33.2237226298007

> <r_psp_Lig_Strain_Energy>
19.1206985943701

> <r_psp_Lig_Strain_Coulomb>
7.93000318737812

> <r_psp_Lig_Strain_Covalent>
8.61880227272692

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.343002078972498

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.85789575893911

> <r_psp_Lig_Strain_vdW>
4.08678681423174

> <r_psp_Ligand_Energy>
43.3333285554357

> <r_psp_Ligand_Coulomb>
19.5873709390516

> <r_psp_Ligand_Covalent>
25.4876074885353

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.10924250410705

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.4520841377382

> <r_psp_Ligand_vdW>
10.8196767696941

> <r_psp_Complex_Energy>
-34073.0624444244

> <r_psp_Complex_Coulomb>
-26440.2938296259

> <r_psp_Complex_Covalent>
4424.51273471456

> <r_psp_Complex_Hbond>
-550.124139599235

> <r_psp_Complex_Lipo>
-2178.31127840508

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5186.87415081956

> <r_psp_Complex_vdW>
-4045.7192467016

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-40.2654308403071

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-8.89538980934594

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0265345160538573

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.0204056424654

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
31.9876094397123

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-37.3105094440371

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-0.845789289839449

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.26868393475917

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-5.01193519879121

> <r_i_glide_lipo>
-4.79882181451557

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.88863330725177

> <r_i_glide_erotb>
0.960347549040145

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2174

> <s_rge_R1_s_st_Chirality_1>
3_R_4_2_5_11

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   344.428

> <r_qp_dipole>
     5.063

> <r_qp_SASA>
   638.277

> <r_qp_FOSA>
   393.525

> <r_qp_FISA>
    62.700

> <r_qp_PISA>
   174.739

> <r_qp_WPSA>
     7.313

> <r_qp_volume>
  1140.213

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0224784

> <r_qp_ACxDN^.5/SA>
   0.0072009

> <r_qp_glob>
   0.8269505

> <r_qp_QPpolrz>
    37.293

> <r_qp_QPlogPC16>
    10.884

> <r_qp_QPlogPoct>
    16.737

> <r_qp_QPlogPw>
     7.680

> <r_qp_QPlogPo/w>
     4.669

> <r_qp_QPlogS>
    -5.583

> <r_qp_CIQPlogS>
    -5.111

> <r_qp_QPlogHERG>
    -5.165

> <r_qp_QPPCaco>
  2519.503

> <r_qp_QPlogBB>
    -0.391

> <r_qp_QPPMDCK>
  1472.945

> <r_qp_QPlogKp>
    -1.483

> <r_qp_IP(eV)>
     8.429

> <r_qp_EA(eV)>
     0.541

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.747

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     7.313

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    56.896

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0295874136706447

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,64092051
                    3D
 Structure written by MMmdl.
 43 46  0  0  1  0            999 V2000
   -3.3331    1.7399   -0.2098 C   0  0  0  0  0  0
   -2.1918    0.9376   -0.1006 C   0  0  0  0  0  0
   -2.2554   -0.4831   -0.0315 C   0  0  0  0  0  0
   -3.5198   -1.0965   -0.0891 C   0  0  0  0  0  0
   -4.6590   -0.3015   -0.2011 C   0  0  0  0  0  0
   -4.5640    1.0859   -0.2581 C   0  0  0  0  0  0
   -0.9035   -0.9707    0.0855 C   0  0  0  0  0  0
   -0.0597    0.1484    0.0527 C   0  0  0  0  0  0
   -0.8594    1.2698   -0.0353 N   0  0  0  0  0  0
    1.3813    0.2201    0.1974 C   0  0  0  0  0  0
    1.9421    1.3504   -0.2789 N   0  0  0  0  0  0
    2.0259   -0.6989    0.7043 O   0  0  0  0  0  0
    3.3677    1.6825   -0.2456 C   0  0  0  0  0  0
    3.7546    2.7767   -1.2699 C   0  0  0  0  0  0
    5.2469    3.1604   -1.2339 C   0  0  0  0  0  0
    5.7227    3.5072    0.1858 C   0  0  0  0  0  0
    5.4328    2.3586    1.1653 C   0  0  0  0  0  0
    3.9458    1.9523    1.1697 C   0  0  0  0  0  0
   -3.2735    2.8173   -0.2571 H   0  0  0  0  0  0
   -3.6145   -2.1715   -0.0487 H   0  0  0  0  0  0
   -5.6317   -0.7694   -0.2447 H   0  0  0  0  0  0
   -5.4681    1.6710   -0.3439 H   0  0  0  0  0  0
   -0.4699    2.2012   -0.0436 H   0  0  0  0  0  0
    1.3317    2.0744   -0.6276 H   0  0  0  0  0  0
    3.8935    0.7914   -0.5985 H   0  0  0  0  0  0
    3.4894    2.4591   -2.2795 H   0  0  0  0  0  0
    3.1751    3.6773   -1.0598 H   0  0  0  0  0  0
    5.8421    2.3324   -1.6221 H   0  0  0  0  0  0
    5.4290    4.0031   -1.9020 H   0  0  0  0  0  0
    6.7908    3.7276    0.1761 H   0  0  0  0  0  0
    5.2258    4.4165    0.5279 H   0  0  0  0  0  0
    6.0412    1.4936    0.8967 H   0  0  0  0  0  0
    5.7410    2.6432    2.1722 H   0  0  0  0  0  0
    3.3794    2.7625    1.6316 H   0  0  0  0  0  0
    3.8204    1.0764    1.8073 H   0  0  0  0  0  0
   -2.1713   -3.2188    2.3719 Cl  0  0  0  0  0  0
   -1.0213   -3.3231    1.0974 C   0  0  0  0  0  0
   -0.5290   -2.3783    0.1993 C   0  0  0  0  0  0
    0.4046   -3.0656   -0.5862 C   0  0  0  0  0  0
    0.4345   -4.3739   -0.1389 C   0  0  0  0  0  0
   -0.4354   -4.5304    0.8879 O   0  0  0  0  0  0
    0.9929   -2.6510   -1.3914 H   0  0  0  0  0  0
    0.9913   -5.2507   -0.4350 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 41  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 39 42  1  0  0  0
 40 41  1  0  0  0
 40 43  1  0  0  0
M  END
> <s_m_entry_id>
7923

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34115.6811504006

> <r_psp_Prime_Solv_GB>
-5191.72151143601

> <r_psp_Prime_Coulomb>
-26457.8134602979

> <r_psp_Prime_vdW>
-4063.01222261588

> <r_psp_Prime_Covalent>
4419.20417310862

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.98799008878

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.097605083181

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.167427897894

> <r_psp_Prime_Bond_SGB>
49969.6973244685

> <r_psp_Prime_Angle_Covalent>
2224.10038093769

> <r_psp_Prime_Angle_SGB>
-21651.6408382404

> <r_psp_Prime_Torsion_Covalent>
1726.93636427304

> <r_psp_Prime_NB14_LJ>
4235.95898881668

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25578.8081872744

> <r_psp_Prime_NB14_SGB>
-15628.2283738107

> <r_psp_Prime_NBShort_LJ>
-7884.04463347761

> <r_psp_Prime_NBShort_Lipo>
-2175.98799008878

> <r_psp_Prime_NBShort_Elec>
-53056.4290084049

> <r_psp_Prime_NBShort_SGB>
18023.5600999845

> <r_psp_Prime_NBLong_LJ>
-414.926577954956

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.80736083265

> <r_psp_Prime_NBLong_SGB>
-1165.50939327497

> <r_psp_Prime_Self_SGB>
-34739.6003305629

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
847

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKGMzQ2wpW2NIXVtjSF1vMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.521601

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,64092051-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1468

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.14611475247244

> <r_i_glide_ligand_efficiency>
-0.339421448019685

> <r_i_glide_ligand_efficiency_sa>
-0.979060874081849

> <r_i_glide_ligand_efficiency_ln>
-1.94973906111546

> <r_i_glide_gscore>
-8.14611475247244

> <r_i_glide_evdw>
-46.3968276977539

> <r_i_glide_ecoul>
0.161166504025459

> <r_i_glide_energy>
-46.2356611937284

> <r_i_glide_einternal>
2.97175979614258

> <r_i_glide_emodel>
-66.9625319906185

> <i_i_glide_confnum>
30

> <i_i_glide_posenum>
397

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
64092051

> <s_rge_R1_s_m_title>
64092051

> <s_rge_R1_s_m_entry_id>
17197

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.624

> <s_rge_R1_s_m_smiles>
[*]c1c(Cl)occ1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
498

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
624

> <r_rge_R1_r_sd_MW>
102.519

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
13.14

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.4455

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Clc1ccco1

> <i_rge_R1_i_sd_canvasUID>
565

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Clc1ccco1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
5bb3feb803755a28b230abfa28cddbe790afe589cac0882f82447141

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-44.1423477389253

> <r_psp_MMGBSA_dG_Bind_Coulomb>
4.08232234667594

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.03644152660581

> <r_psp_MMGBSA_dG_Bind_Hbond>
-2.27373675443232e-013

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.9516817970725

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
23.3270420664421

> <r_psp_MMGBSA_dG_Bind_vdW>
-49.6364718814953

> <r_psp_Lig_Strain_Energy>
3.47926245351711

> <r_psp_Lig_Strain_Coulomb>
-0.0809712249538848

> <r_psp_Lig_Strain_Covalent>
2.03664239471934

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0183219541117194

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.286480670015536

> <r_psp_Lig_Strain_vdW>
1.82839390787889

> <r_psp_Ligand_Energy>
23.712238072084

> <r_psp_Ligand_Coulomb>
-2.97996870153404

> <r_psp_Ligand_Covalent>
26.7612057606045

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.51167595422778

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-8.49677313986004

> <r_psp_Ligand_vdW>
9.93945010710138

> <r_psp_Complex_Energy>
-34115.6811504006

> <r_psp_Complex_Coulomb>
-26457.8134602979

> <r_psp_Complex_Covalent>
4419.20417310862

> <r_psp_Complex_Hbond>
-550.097605083181

> <r_psp_Complex_Lipo>
-2175.98799008878

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5191.72151143601

> <r_psp_Complex_vdW>
-4063.01222261588

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-47.6216101923928

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
4.16329357158975

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.9333598429562

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
23.6135227364593

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-51.4648657893786

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.83926448912189

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.75889673368283

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.5652893742753

> <r_i_glide_lipo>
-4.2440849114404

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.25192075215289

> <r_i_glide_erotb>
0.645557320404723

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1674

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   342.824

> <r_qp_dipole>
     7.401

> <r_qp_SASA>
   604.408

> <r_qp_FOSA>
   237.639

> <r_qp_FISA>
    45.824

> <r_qp_PISA>
   260.229

> <r_qp_WPSA>
    60.716

> <r_qp_volume>
  1056.066

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0518724

> <r_qp_ACxDN^.5/SA>
   0.0070195

> <r_qp_glob>
   0.8297791

> <r_qp_QPpolrz>
    37.311

> <r_qp_QPlogPC16>
    11.039

> <r_qp_QPlogPoct>
    17.452

> <r_qp_QPlogPw>
     8.720

> <r_qp_QPlogPo/w>
     4.655

> <r_qp_QPlogS>
    -5.937

> <r_qp_CIQPlogS>
    -5.663

> <r_qp_QPlogHERG>
    -5.527

> <r_qp_QPPCaco>
  3642.056

> <r_qp_QPlogBB>
     0.148

> <r_qp_QPPMDCK>
  4302.294

> <r_qp_QPlogKp>
    -1.255

> <r_qp_IP(eV)>
     8.261

> <r_qp_EA(eV)>
     0.501

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.731

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    56.536

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0219938702414187

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,64092051
                    3D
 Structure written by MMmdl.
 43 46  0  0  1  0            999 V2000
   -3.3400    1.7316    0.1626 C   0  0  0  0  0  0
   -2.1933    0.9342    0.0751 C   0  0  0  0  0  0
   -2.2500   -0.4870    0.0110 C   0  0  0  0  0  0
   -3.5124   -1.1063    0.0413 C   0  0  0  0  0  0
   -4.6570   -0.3158    0.1289 C   0  0  0  0  0  0
   -4.5688    1.0722    0.1879 C   0  0  0  0  0  0
   -0.8951   -0.9694   -0.0725 C   0  0  0  0  0  0
   -0.0565    0.1535   -0.0498 C   0  0  0  0  0  0
   -0.8614    1.2721    0.0258 N   0  0  0  0  0  0
    1.3834    0.2298   -0.1968 C   0  0  0  0  0  0
    1.9448    1.3544    0.2925 N   0  0  0  0  0  0
    2.0266   -0.6800   -0.7221 O   0  0  0  0  0  0
    3.3710    1.6852    0.2546 C   0  0  0  0  0  0
    3.9369    1.9812   -1.1603 C   0  0  0  0  0  0
    5.4268    2.3760   -1.1609 C   0  0  0  0  0  0
    5.7319    3.5053   -0.1640 C   0  0  0  0  0  0
    5.2646    3.1375    1.2534 C   0  0  0  0  0  0
    3.7710    2.7586    1.2960 C   0  0  0  0  0  0
   -3.2862    2.8093    0.2084 H   0  0  0  0  0  0
   -3.6017   -2.1817   -0.0008 H   0  0  0  0  0  0
   -5.6288   -0.7871    0.1516 H   0  0  0  0  0  0
   -5.4766    1.6539    0.2551 H   0  0  0  0  0  0
   -0.4760    2.2053    0.0302 H   0  0  0  0  0  0
    1.3365    2.0750    0.6514 H   0  0  0  0  0  0
    3.8976    0.7864    0.5863 H   0  0  0  0  0  0
    3.7993    1.1201   -1.8154 H   0  0  0  0  0  0
    3.3715    2.8046   -1.5995 H   0  0  0  0  0  0
    6.0308    1.5020   -0.9123 H   0  0  0  0  0  0
    5.7295    2.6759   -2.1650 H   0  0  0  0  0  0
    6.8017    3.7176   -0.1594 H   0  0  0  0  0  0
    5.2388    4.4237   -0.4870 H   0  0  0  0  0  0
    5.8597    2.3013    1.6240 H   0  0  0  0  0  0
    5.4552    3.9686    1.9336 H   0  0  0  0  0  0
    3.1926    3.6649    1.1080 H   0  0  0  0  0  0
    3.5141    2.4223    2.3019 H   0  0  0  0  0  0
    2.0070   -4.9074    1.1608 Cl  0  0  0  0  0  0
    0.7097   -4.1151    0.3611 C   0  0  0  0  0  0
   -0.2662   -4.5718   -0.5079 C   0  0  0  0  0  0
   -1.0527   -3.4666   -0.8341 C   0  0  0  0  0  0
   -0.5210   -2.3756   -0.1596 C   0  0  0  0  0  0
    0.5473   -2.7846    0.5764 O   0  0  0  0  0  0
   -0.3936   -5.5843   -0.8613 H   0  0  0  0  0  0
   -1.9102   -3.4596   -1.4907 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 41  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 38 42  1  0  0  0
 39 40  2  0  0  0
 39 43  1  0  0  0
 40 41  1  0  0  0
M  END
> <s_m_entry_id>
7983

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34125.9578562574

> <r_psp_Prime_Solv_GB>
-5188.5838450079

> <r_psp_Prime_Coulomb>
-26473.3718720808

> <r_psp_Prime_vdW>
-4063.64829465353

> <r_psp_Prime_Covalent>
4421.20631723063

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.20885714295

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.098770615287

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.13108374768

> <r_psp_Prime_Bond_SGB>
49973.3015804887

> <r_psp_Prime_Angle_Covalent>
2222.30781196691

> <r_psp_Prime_Angle_SGB>
-21653.9903683319

> <r_psp_Prime_Torsion_Covalent>
1731.76742151604

> <r_psp_Prime_NB14_LJ>
4235.73194670506

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25569.771143995

> <r_psp_Prime_NB14_SGB>
-15628.7893478554

> <r_psp_Prime_NBShort_LJ>
-7884.0242646973

> <r_psp_Prime_NBShort_Lipo>
-2175.20885714295

> <r_psp_Prime_NBShort_Elec>
-53061.1750186615

> <r_psp_Prime_NBShort_SGB>
18025.0480035096

> <r_psp_Prime_NBLong_LJ>
-415.35597666129

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.03200258572

> <r_psp_Prime_NBLong_SGB>
-1162.3677384363

> <r_psp_Prime_Self_SGB>
-34741.7859743826

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
907

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKG8zKVtjSF1bY0hdYzNDbCljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
32.571895

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,64092051-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1470

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.90977426632573

> <r_i_glide_ligand_efficiency>
-0.371240594430239

> <r_i_glide_ligand_efficiency_sa>
-1.07084317446096

> <r_i_glide_ligand_efficiency_ln>
-2.13251782483227

> <r_i_glide_gscore>
-8.90977426632573

> <r_i_glide_evdw>
-45.5819892883301

> <r_i_glide_ecoul>
-1.13871598243713

> <r_i_glide_energy>
-46.7207052707672

> <r_i_glide_einternal>
5.33667087554932

> <r_i_glide_emodel>
-66.140610105016

> <i_i_glide_confnum>
37

> <i_i_glide_posenum>
361

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
64092051

> <s_rge_R1_s_m_title>
64092051

> <s_rge_R1_s_m_entry_id>
17199

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.624

> <s_rge_R1_s_m_smiles>
[*]c1ccc(o1)Cl

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
498

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
624

> <r_rge_R1_r_sd_MW>
102.519

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
13.14

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.4455

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Clc1ccco1

> <i_rge_R1_i_sd_canvasUID>
565

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Clc1ccco1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
3cb7a65dbe2ecde478c36661b77afef1db36b69062c026d7a3f2e3e2

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-44.7502434559865

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.91810383087795

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.82158764103951

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00116553210568782

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.3150809267531

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
27.5496850011059

> <r_psp_MMGBSA_dG_Bind_vdW>
-50.8871658082926

> <r_psp_Lig_Strain_Energy>
6.51810404954993

> <r_psp_Lig_Strain_Coulomb>
1.23748830189664

> <r_psp_Lig_Strain_Covalent>
6.82178850915261

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.125104811747222

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.09619768323715

> <r_psp_Lig_Strain_vdW>
-0.570079890009394

> <r_psp_Ligand_Energy>
14.0434279323484

> <r_psp_Ligand_Coulomb>
-9.53795430695668

> <r_psp_Ligand_Covalent>
23.9782037681824

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.36914387871254

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.58174964641854

> <r_psp_Ligand_vdW>
10.5540719962538

> <r_psp_Complex_Energy>
-34125.9578562574

> <r_psp_Complex_Coulomb>
-26473.3718720808

> <r_psp_Complex_Covalent>
4421.20631723063

> <r_psp_Complex_Hbond>
-550.098770615287

> <r_psp_Complex_Lipo>
-2175.20885714295

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.5838450079

> <r_psp_Complex_vdW>
-4063.64829465353

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-51.2683475054873

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.15559213281449

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00116553210546044

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.4401857384955

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.6458826843445

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.3170859182878

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.86459347733277

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.79689021599916

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.7107867138849

> <r_i_glide_lipo>
-4.95171649630242

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.15370822864595

> <r_i_glide_erotb>
0.645557320404723

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
422

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   342.824

> <r_qp_dipole>
     7.307

> <r_qp_SASA>
   626.686

> <r_qp_FOSA>
   237.546

> <r_qp_FISA>
    47.162

> <r_qp_PISA>
   265.220

> <r_qp_WPSA>
    76.759

> <r_qp_volume>
  1079.336

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0494616

> <r_qp_ACxDN^.5/SA>
   0.0067700

> <r_qp_glob>
   0.8119941

> <r_qp_QPpolrz>
    38.290

> <r_qp_QPlogPC16>
    11.406

> <r_qp_QPlogPoct>
    17.795

> <r_qp_QPlogPw>
     8.822

> <r_qp_QPlogPo/w>
     4.853

> <r_qp_QPlogS>
    -6.405

> <r_qp_CIQPlogS>
    -5.663

> <r_qp_QPlogHERG>
    -5.839

> <r_qp_QPPCaco>
  3537.262

> <r_qp_QPlogBB>
     0.154

> <r_qp_QPPMDCK>
  5103.628

> <r_qp_QPlogKp>
    -1.262

> <r_qp_IP(eV)>
     8.146

> <r_qp_EA(eV)>
     0.667

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.788

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    55.276

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00738033512808669

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,64092059
                    3D
 Structure written by MMmdl.
 43 46  0  0  1  0            999 V2000
   -3.3410    1.7377   -0.2090 C   0  0  0  0  0  0
   -2.1983    0.9362   -0.1074 C   0  0  0  0  0  0
   -2.2613   -0.4846   -0.0386 C   0  0  0  0  0  0
   -3.5254   -1.0990   -0.0855 C   0  0  0  0  0  0
   -4.6657   -0.3045   -0.1902 C   0  0  0  0  0  0
   -4.5718    1.0830   -0.2489 C   0  0  0  0  0  0
   -0.9091   -0.9702    0.0663 C   0  0  0  0  0  0
   -0.0652    0.1475    0.0312 C   0  0  0  0  0  0
   -0.8655    1.2691   -0.0495 N   0  0  0  0  0  0
    1.3770    0.2143    0.1658 C   0  0  0  0  0  0
    1.9368    1.3536   -0.2903 N   0  0  0  0  0  0
    2.0234   -0.7165    0.6490 O   0  0  0  0  0  0
    3.3635    1.6818   -0.2596 C   0  0  0  0  0  0
    3.7451    2.7984   -1.2615 C   0  0  0  0  0  0
    5.2378    3.1803   -1.2267 C   0  0  0  0  0  0
    5.7246    3.4928    0.1973 C   0  0  0  0  0  0
    5.4405    2.3216    1.1513 C   0  0  0  0  0  0
    3.9524    1.9186    1.1574 C   0  0  0  0  0  0
   -3.2824    2.8151   -0.2572 H   0  0  0  0  0  0
   -3.6191   -2.1741   -0.0439 H   0  0  0  0  0  0
   -5.6385   -0.7729   -0.2268 H   0  0  0  0  0  0
   -5.4766    1.6678   -0.3292 H   0  0  0  0  0  0
   -0.4766    2.2007   -0.0584 H   0  0  0  0  0  0
    1.3262    2.0853   -0.6219 H   0  0  0  0  0  0
    3.8853    0.7981   -0.6365 H   0  0  0  0  0  0
    3.4732    2.5031   -2.2762 H   0  0  0  0  0  0
    3.1678    3.6944   -1.0270 H   0  0  0  0  0  0
    5.8291    2.3616   -1.6399 H   0  0  0  0  0  0
    5.4150    4.0386   -1.8760 H   0  0  0  0  0  0
    6.7931    3.7119    0.1857 H   0  0  0  0  0  0
    5.2316    4.3939    0.5654 H   0  0  0  0  0  0
    6.0454    1.4621    0.8574 H   0  0  0  0  0  0
    5.7576    2.5821    2.1619 H   0  0  0  0  0  0
    3.3911    2.7194    1.6411 H   0  0  0  0  0  0
    3.8293    1.0289    1.7765 H   0  0  0  0  0  0
   -2.1379   -3.3720    2.2356 Cl  0  0  0  0  0  0
   -0.9559   -3.4250    0.9883 C   0  0  0  0  0  0
   -0.2136   -4.5410    0.5931 C   0  0  0  0  0  0
    0.6214   -4.1305   -0.4288 C   0  0  0  0  0  0
    0.4256   -2.8139   -0.6827 O   0  0  0  0  0  0
   -0.5306   -2.3736    0.1784 C   0  0  0  0  0  0
   -0.2779   -5.5353    1.0097 H   0  0  0  0  0  0
    1.3630   -4.6312   -1.0335 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 41  2  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 42  1  0  0  0
 39 40  1  0  0  0
 39 43  1  0  0  0
 40 41  1  0  0  0
M  END
> <s_m_entry_id>
7946

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34116.1187542831

> <r_psp_Prime_Solv_GB>
-5190.35451020071

> <r_psp_Prime_Coulomb>
-26458.2035812979

> <r_psp_Prime_vdW>
-4064.24265849208

> <r_psp_Prime_Covalent>
4418.87730483463

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.84498199197

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.09779314754

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.633613820353

> <r_psp_Prime_Bond_SGB>
49970.6799073287

> <r_psp_Prime_Angle_Covalent>
2223.68103485473

> <r_psp_Prime_Angle_SGB>
-21652.7933806194

> <r_psp_Prime_Torsion_Covalent>
1727.56265615955

> <r_psp_Prime_NB14_LJ>
4235.787632108

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25583.8323954781

> <r_psp_Prime_NB14_SGB>
-15629.5263374566

> <r_psp_Prime_NBShort_LJ>
-7885.13993504616

> <r_psp_Prime_NBShort_Lipo>
-2175.84498199197

> <r_psp_Prime_NBShort_Elec>
-53061.392852555

> <r_psp_Prime_NBShort_SGB>
18026.3866797503

> <r_psp_Prime_NBLong_LJ>
-414.890355553919

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.35687577907

> <r_psp_Prime_NBLong_SGB>
-1164.86054579009

> <r_psp_Prime_Self_SGB>
-34740.2408334137

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
870

> <i_lp_mmshare_version>
53156

> <s_epik_input>
Q2xjMVtjSF1bY0hdb2MxLWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
33.603761

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,64092059-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1473

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.30796176567233

> <r_i_glide_ligand_efficiency>
-0.346165073569681

> <r_i_glide_ligand_efficiency_sa>
-0.998512856164832

> <r_i_glide_ligand_efficiency_ln>
-1.9884764780497

> <r_i_glide_gscore>
-8.30796176567233

> <r_i_glide_evdw>
-45.6635551452637

> <r_i_glide_ecoul>
0.314195454120636

> <r_i_glide_energy>
-45.349359691143

> <r_i_glide_einternal>
1.26132893562317

> <r_i_glide_emodel>
-67.1685174056812

> <i_i_glide_confnum>
30

> <i_i_glide_posenum>
19

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
64092059

> <s_rge_R1_s_m_title>
64092059

> <s_rge_R1_s_m_entry_id>
17202

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.625

> <s_rge_R1_s_m_smiles>
[*]c1c(Cl)cco1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
499

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
625

> <r_rge_R1_r_sd_MW>
102.519

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
13.14

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.2336

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Clc1ccoc1

> <i_rge_R1_i_sd_canvasUID>
566

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Clc1ccoc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
40ced3679cc14aa8878ba8d9563403bed7f8fbaa68edbb7a1a3b7faa

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-40.1127316069687

> <r_psp_MMGBSA_dG_Bind_Coulomb>
3.98282554314574

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.94075575015813

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.000188064358781048

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.7971455501674

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
27.0383795341686

> <r_psp_MMGBSA_dG_Bind_vdW>
-50.2773588198302

> <r_psp_Lig_Strain_Energy>
3.59383664972087

> <r_psp_Lig_Strain_Coulomb>
-1.13294240862738

> <r_psp_Lig_Strain_Covalent>
2.94095661827211

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0407171133481032

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.482531031651135

> <r_psp_Lig_Strain_vdW>
1.34400852177313

> <r_psp_Ligand_Energy>
19.2450180576755

> <r_psp_Ligand_Coulomb>
-3.27059289802268

> <r_psp_Ligand_Covalent>
25.5300232630665

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.52320410431939

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.8411093722869

> <r_psp_Ligand_vdW>
9.34990116923801

> <r_psp_Complex_Energy>
-34116.1187542831

> <r_psp_Complex_Coulomb>
-26458.2035812979

> <r_psp_Complex_Covalent>
4418.87730483463

> <r_psp_Complex_Hbond>
-550.09779314754

> <r_psp_Complex_Lipo>
-2175.84498199197

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.35451020071

> <r_psp_Complex_vdW>
-4064.24265849208

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-43.706568256639

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
5.1157679517346

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.000188064358553675

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.7564284368145

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
26.5558485025194

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-51.6213673416078

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.67136381695703

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.50704572543555

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.60081732686249

> <r_i_glide_lipo>
-4.43519329506143

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.28227735187054

> <r_i_glide_erotb>
0.645557320404723

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1383

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   342.824

> <r_qp_dipole>
     6.936

> <r_qp_SASA>
   619.950

> <r_qp_FOSA>
   239.868

> <r_qp_FISA>
    49.283

> <r_qp_PISA>
   272.610

> <r_qp_WPSA>
    58.190

> <r_qp_volume>
  1071.311

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0449076

> <r_qp_ACxDN^.5/SA>
   0.0068435

> <r_qp_glob>
   0.8167436

> <r_qp_QPpolrz>
    38.039

> <r_qp_QPlogPC16>
    11.266

> <r_qp_QPlogPoct>
    17.592

> <r_qp_QPlogPw>
     8.864

> <r_qp_QPlogPo/w>
     4.727

> <r_qp_QPlogS>
    -6.203

> <r_qp_CIQPlogS>
    -5.663

> <r_qp_QPlogHERG>
    -5.797

> <r_qp_QPPCaco>
  3377.176

> <r_qp_QPlogBB>
     0.093

> <r_qp_QPPMDCK>
  3840.770

> <r_qp_QPlogKp>
    -1.275

> <r_qp_IP(eV)>
     8.236

> <r_qp_EA(eV)>
     0.628

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.768

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    55.853

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0113831054779343

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,64092061
                    3D
 Structure written by MMmdl.
 42 45  0  0  1  0            999 V2000
   -3.3534    1.7358   -0.2135 C   0  0  0  0  0  0
   -2.2081    0.9375   -0.1164 C   0  0  0  0  0  0
   -2.2680   -0.4829   -0.0363 C   0  0  0  0  0  0
   -3.5312   -1.1003   -0.0653 C   0  0  0  0  0  0
   -4.6740   -0.3089   -0.1634 C   0  0  0  0  0  0
   -4.5834    1.0783   -0.2349 C   0  0  0  0  0  0
   -0.9145   -0.9651    0.0585 C   0  0  0  0  0  0
   -0.0727    0.1536    0.0139 C   0  0  0  0  0  0
   -0.8752    1.2733   -0.0720 N   0  0  0  0  0  0
    1.3697    0.2214    0.1464 C   0  0  0  0  0  0
    1.9304    1.3637   -0.3016 N   0  0  0  0  0  0
    2.0162   -0.7121    0.6242 O   0  0  0  0  0  0
    3.3581    1.6879   -0.2642 C   0  0  0  0  0  0
    3.7508    2.8043   -1.2616 C   0  0  0  0  0  0
    5.2476    3.1708   -1.2222 C   0  0  0  0  0  0
    5.7340    3.4769    0.2036 C   0  0  0  0  0  0
    5.4329    2.3092    1.1570 C   0  0  0  0  0  0
    3.9411    1.9203    1.1560 C   0  0  0  0  0  0
   -3.2979    2.8131   -0.2703 H   0  0  0  0  0  0
   -3.6222   -2.1751   -0.0133 H   0  0  0  0  0  0
   -5.6461   -0.7797   -0.1846 H   0  0  0  0  0  0
   -5.4906    1.6602   -0.3096 H   0  0  0  0  0  0
   -0.4876    2.2054   -0.0892 H   0  0  0  0  0  0
    1.3217    2.1002   -0.6263 H   0  0  0  0  0  0
    3.8775    0.8024   -0.6406 H   0  0  0  0  0  0
    3.4781    2.5150   -2.2777 H   0  0  0  0  0  0
    3.1811    3.7047   -1.0256 H   0  0  0  0  0  0
    5.8319    2.3462   -1.6337 H   0  0  0  0  0  0
    5.4364    4.0275   -1.8704 H   0  0  0  0  0  0
    6.8050    3.6825    0.1948 H   0  0  0  0  0  0
    5.2516    4.3846    0.5697 H   0  0  0  0  0  0
    6.0301    1.4435    0.8660 H   0  0  0  0  0  0
    5.7478    2.5662    2.1691 H   0  0  0  0  0  0
    3.3840    2.7259    1.6372 H   0  0  0  0  0  0
    3.8074    1.0320    1.7747 H   0  0  0  0  0  0
   -2.1172   -3.4121    2.2321 Cl  0  0  0  0  0  0
   -0.9434   -3.4162    0.9763 C   0  0  0  0  0  0
   -0.1671   -4.4861    0.5399 C   0  0  0  0  0  0
    0.6485   -4.1713   -0.4381 N   0  0  0  0  0  0
    0.4196   -2.8174   -0.6816 O   0  0  0  0  0  0
   -0.5336   -2.3658    0.1756 C   0  0  0  0  0  0
   -0.2004   -5.4892    0.9385 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 41  2  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 42  1  0  0  0
 39 40  1  0  0  0
 40 41  1  0  0  0
M  END
> <s_m_entry_id>
7642

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34118.7224416381

> <r_psp_Prime_Solv_GB>
-5191.49518712753

> <r_psp_Prime_Coulomb>
-26461.7746288299

> <r_psp_Prime_vdW>
-4064.45443358068

> <r_psp_Prime_Covalent>
4417.34539755767

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2171.99124573074

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.099809939427

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.40882260695

> <r_psp_Prime_Bond_SGB>
49973.6250181583

> <r_psp_Prime_Angle_Covalent>
2222.42303468874

> <r_psp_Prime_Angle_SGB>
-21655.1633665072

> <r_psp_Prime_Torsion_Covalent>
1727.51354026198

> <r_psp_Prime_NB14_LJ>
4235.76792063559

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25575.1170672899

> <r_psp_Prime_NB14_SGB>
-15629.3968430887

> <r_psp_Prime_NBShort_LJ>
-7885.41357532889

> <r_psp_Prime_NBShort_Lipo>
-2171.99124573074

> <r_psp_Prime_NBShort_Elec>
-53055.8380595812

> <r_psp_Prime_NBShort_SGB>
18026.7291569444

> <r_psp_Prime_NBLong_LJ>
-414.808778887377

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.94636346142

> <r_psp_Prime_NBLong_SGB>
-1165.64536448478

> <r_psp_Prime_Self_SGB>
-34741.6437881496

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
566

> <i_lp_mmshare_version>
53156

> <s_epik_input>
Q2xjMVtjSF1ub2MxLWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
31.597415

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,64092061-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1475

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-7.97135014743585

> <r_i_glide_ligand_efficiency>
-0.332139589476494

> <r_i_glide_ligand_efficiency_sa>
-0.958056359394187

> <r_i_glide_ligand_efficiency_ln>
-1.90790987170503

> <r_i_glide_gscore>
-7.97135014743585

> <r_i_glide_evdw>
-46.0785484313965

> <r_i_glide_ecoul>
1.39351677894592

> <r_i_glide_energy>
-44.6850316524506

> <r_i_glide_einternal>
1.15477275848389

> <r_i_glide_emodel>
-65.3534935156386

> <i_i_glide_confnum>
30

> <i_i_glide_posenum>
153

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
64092061

> <s_rge_R1_s_m_title>
64092061

> <s_rge_R1_s_m_entry_id>
17204

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.626

> <s_rge_R1_s_m_smiles>
[*]c1c(Cl)cno1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
500

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
626

> <r_rge_R1_r_sd_MW>
103.5071

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.03

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.7662

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Clc1cnoc1

> <i_rge_R1_i_sd_canvasUID>
567

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Clc1cnoc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
1e151c2fa635f87b2d8e6ad8ecd69cb3da52c89ba1d702281122dc0c

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-34.7867523612513

> <r_psp_MMGBSA_dG_Bind_Coulomb>
6.4823538847304

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.88296679124505

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0022048562461805

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.3731559348807

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
26.726119941075

> <r_psp_MMGBSA_dG_Bind_vdW>
-50.5028321870809

> <r_psp_Lig_Strain_Energy>
3.67197777376238

> <r_psp_Lig_Strain_Coulomb>
-1.09053226802052

> <r_psp_Lig_Strain_Covalent>
2.88316765935794

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0533017205921382

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.553464126601753

> <r_psp_Lig_Strain_vdW>
1.37917997641534

> <r_psp_Ligand_Energy>
11.3153514569108

> <r_psp_Ligand_Coulomb>
-9.34116877160123

> <r_psp_Ligand_Covalent>
24.0559049450143

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.09345745838299

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.6695267060118

> <r_psp_Ligand_vdW>
9.36359944789248

> <r_psp_Complex_Energy>
-34118.7224416381

> <r_psp_Complex_Coulomb>
-26461.7746288299

> <r_psp_Complex_Covalent>
4417.34539755767

> <r_psp_Complex_Hbond>
-550.099809939427

> <r_psp_Complex_Lipo>
-2171.99124573074

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5191.49518712753

> <r_psp_Complex_vdW>
-4064.45443358068

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-38.4587301349602

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
7.57288615271318

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00220485624595312

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.3198542142836

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
26.1726558144755

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-51.8820121635008

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.44944801505214

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.1741720225782

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.32606610009959

> <r_i_glide_lipo>
-4.23370983838287

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.28500937960098

> <r_i_glide_erotb>
0.642268975275935

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1881

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   343.812

> <r_qp_dipole>
     8.930

> <r_qp_SASA>
   616.975

> <r_qp_FOSA>
   237.564

> <r_qp_FISA>
    98.833

> <r_qp_PISA>
   221.877

> <r_qp_WPSA>
    58.701

> <r_qp_volume>
  1062.963

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0750155

> <r_qp_ACxDN^.5/SA>
   0.0091687

> <r_qp_glob>
   0.8164125

> <r_qp_QPpolrz>
    37.220

> <r_qp_QPlogPC16>
    11.179

> <r_qp_QPlogPoct>
    18.421

> <r_qp_QPlogPw>
     9.834

> <r_qp_QPlogPo/w>
     3.889

> <r_qp_QPlogS>
    -5.858

> <r_qp_CIQPlogS>
    -5.321

> <r_qp_QPlogHERG>
    -5.561

> <r_qp_QPPCaco>
  1144.646

> <r_qp_QPlogBB>
    -0.402

> <r_qp_QPPMDCK>
  1200.418

> <r_qp_QPlogKp>
    -2.367

> <r_qp_IP(eV)>
     8.646

> <r_qp_EA(eV)>
     0.904

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.577

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    74.758

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00204601003739477

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,64093046
                    3D
 Structure written by MMmdl.
 44 47  0  0  1  0            999 V2000
   -3.4000    1.4248    0.0298 C   0  0  0  0  0  0
   -2.2587    0.6158   -0.0040 C   0  0  0  0  0  0
   -0.9413    1.1558   -0.0425 C   0  0  0  0  0  0
   -0.7860    2.5525   -0.0332 C   0  0  0  0  0  0
   -1.9212    3.3603    0.0025 C   0  0  0  0  0  0
   -3.1978    2.8053    0.0316 C   0  0  0  0  0  0
   -0.0333    0.0392   -0.0873 C   0  0  0  0  0  0
   -0.7950   -1.1300   -0.0286 C   0  0  0  0  0  0
   -2.1208   -0.7552   -0.0059 N   0  0  0  0  0  0
   -0.3911   -2.5181   -0.0526 C   0  0  0  0  0  0
    0.9377   -2.7189    0.0277 N   0  0  0  0  0  0
   -1.2190   -3.4285   -0.1304 O   0  0  0  0  0  0
    1.6199   -4.0131   -0.0063 C   0  0  0  0  0  0
    1.5388   -4.7610   -1.3644 C   0  0  0  0  0  0
    2.3187   -6.0904   -1.3882 C   0  0  0  0  0  0
    3.7660   -5.9281   -0.8967 C   0  0  0  0  0  0
    3.8102   -5.2923    0.5019 C   0  0  0  0  0  0
    3.0615   -3.9461    0.5536 C   0  0  0  0  0  0
   -4.3963    1.0086    0.0563 H   0  0  0  0  0  0
    0.1973    2.9987   -0.0575 H   0  0  0  0  0  0
   -1.8089    4.4347    0.0067 H   0  0  0  0  0  0
   -4.0549    3.4624    0.0580 H   0  0  0  0  0  0
   -2.8639   -1.4389    0.0150 H   0  0  0  0  0  0
    1.5363   -1.9050    0.0174 H   0  0  0  0  0  0
    1.0884   -4.6531    0.7027 H   0  0  0  0  0  0
    0.4997   -4.9560   -1.6325 H   0  0  0  0  0  0
    1.9498   -4.1177   -2.1440 H   0  0  0  0  0  0
    1.8045   -6.8209   -0.7615 H   0  0  0  0  0  0
    2.3143   -6.5029   -2.3978 H   0  0  0  0  0  0
    4.2644   -6.8981   -0.8802 H   0  0  0  0  0  0
    4.3256   -5.3087   -1.5995 H   0  0  0  0  0  0
    3.3680   -5.9792    1.2252 H   0  0  0  0  0  0
    4.8461   -5.1516    0.8128 H   0  0  0  0  0  0
    3.6334   -3.2250   -0.0332 H   0  0  0  0  0  0
    3.0509   -3.5793    1.5812 H   0  0  0  0  0  0
    1.3365    0.1073   -0.1252 O   0  0  0  0  0  0
    1.9653    0.7216   -1.1791 C   0  0  0  0  0  0
    1.4160    1.2615   -2.3540 C   0  0  0  0  0  0
    2.4717    1.7578   -3.0996 C   0  0  0  0  0  0
    3.6431    1.5429   -2.4505 O   0  0  0  0  0  0
    3.3347    0.9112   -1.2890 C   0  0  0  0  0  0
    0.3721    1.2872   -2.6292 H   0  0  0  0  0  0
    2.5384    2.2550   -4.0561 H   0  0  0  0  0  0
    4.1679    0.6627   -0.6487 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 41  2  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 42  1  0  0  0
 39 40  1  0  0  0
 39 43  1  0  0  0
 40 41  1  0  0  0
 41 44  1  0  0  0
M  END
> <s_m_entry_id>
7692

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34119.8660875552

> <r_psp_Prime_Solv_GB>
-5193.21162159086

> <r_psp_Prime_Coulomb>
-26463.822294139

> <r_psp_Prime_vdW>
-4062.66130040496

> <r_psp_Prime_Covalent>
4422.35586124251

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.1758608659

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.098337809459

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.263751396292

> <r_psp_Prime_Bond_SGB>
49976.1507967098

> <r_psp_Prime_Angle_Covalent>
2224.47148040502

> <r_psp_Prime_Angle_SGB>
-21655.8540450855

> <r_psp_Prime_Torsion_Covalent>
1730.6206294412

> <r_psp_Prime_NB14_LJ>
4236.45223148146

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25549.4129393244

> <r_psp_Prime_NB14_SGB>
-15622.9156063257

> <r_psp_Prime_NBShort_LJ>
-7883.78272222316

> <r_psp_Prime_NBShort_Lipo>
-2176.1758608659

> <r_psp_Prime_NBShort_Elec>
-53032.8338231935

> <r_psp_Prime_NBShort_SGB>
18020.5653094865

> <r_psp_Prime_NBLong_LJ>
-415.330809663261

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.59858973007

> <r_psp_Prime_NBLong_SGB>
-1165.9319071278

> <r_psp_Prime_Self_SGB>
-34745.2261692481

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
616

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFvW2NIXVtjSF1jMU9jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.984246

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,64093046-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1476

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-7.8250950258892

> <r_i_glide_ligand_efficiency>
-0.326045626078717

> <r_i_glide_ligand_efficiency_sa>
-0.940478327228981

> <r_i_glide_ligand_efficiency_ln>
-1.8729043099087

> <r_i_glide_gscore>
-7.8250950258892

> <r_i_glide_evdw>
-45.6547584533691

> <r_i_glide_ecoul>
0.130662649869919

> <r_i_glide_energy>
-45.5240958034992

> <r_i_glide_einternal>
1.93662190437317

> <r_i_glide_emodel>
-65.6803535847979

> <i_i_glide_confnum>
44

> <i_i_glide_posenum>
105

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
64093046

> <s_rge_R1_s_m_title>
64093046

> <s_rge_R1_s_m_entry_id>
17205

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.627

> <s_rge_R1_s_m_smiles>
[*]Oc1ccoc1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
501

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
627

> <r_rge_R1_r_sd_MW>
84.0734

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
33.37

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.3018

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Oc1ccoc1

> <i_rge_R1_i_sd_canvasUID>
568

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Oc1ccoc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
33a5384e96414b933f8dd273f18e89eed2d49dd48339581345929226

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-39.9614351739874

> <r_psp_MMGBSA_dG_Bind_Coulomb>
5.21989104721069

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.08941746846085

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00073272627832921

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.8755118743657

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
26.1658107323092

> <r_psp_MMGBSA_dG_Bind_vdW>
-50.5603098212405

> <r_psp_Lig_Strain_Energy>
2.97657879361027

> <r_psp_Lig_Strain_Coulomb>
-1.51224709661444

> <r_psp_Lig_Strain_Covalent>
3.08961833657438

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0254518343303547

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.592407119381321

> <r_psp_Lig_Strain_vdW>
0.832252268599397

> <r_psp_Ligand_Energy>
15.3463883525481

> <r_psp_Ligand_Coulomb>
-10.1263712432279

> <r_psp_Ligand_Covalent>
28.8599179526406

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.775716654057

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.8256519605804

> <r_psp_Ligand_vdW>
11.2142102577728

> <r_psp_Complex_Energy>
-34119.8660875552

> <r_psp_Complex_Coulomb>
-26463.822294139

> <r_psp_Complex_Covalent>
4422.35586124251

> <r_psp_Complex_Hbond>
-550.098337809459

> <r_psp_Complex_Lipo>
-2176.1758608659

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5193.21162159086

> <r_psp_Complex_vdW>
-4062.66130040496

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-42.9380139675486

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
6.73213814378687

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.000732726278101836

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.8500600400303

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
25.5734036129297

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-51.3925620898444

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.66505979891614

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.49758969837421

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.56460514790913

> <r_i_glide_lipo>
-4.40965019086122

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.04220792047272

> <r_i_glide_erotb>
0.889901610632715

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2031

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   324.379

> <r_qp_dipole>
     2.685

> <r_qp_SASA>
   571.954

> <r_qp_FOSA>
   222.032

> <r_qp_FISA>
    62.584

> <r_qp_PISA>
   287.339

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1031.777

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0069896

> <r_qp_ACxDN^.5/SA>
   0.0086541

> <r_qp_glob>
   0.8633656

> <r_qp_QPpolrz>
    35.313

> <r_qp_QPlogPC16>
    10.770

> <r_qp_QPlogPoct>
    16.274

> <r_qp_QPlogPw>
     8.970

> <r_qp_QPlogPo/w>
     4.009

> <r_qp_QPlogS>
    -4.634

> <r_qp_CIQPlogS>
    -5.110

> <r_qp_QPlogHERG>
    -5.113

> <r_qp_QPPCaco>
  2525.920

> <r_qp_QPlogBB>
    -0.237

> <r_qp_QPPMDCK>
  1346.846

> <r_qp_QPlogKp>
    -1.277

> <r_qp_IP(eV)>
     8.436

> <r_qp_EA(eV)>
     0.592

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.513

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    65.385

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.398653306565877

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,64093046
                    3D
 Structure written by MMmdl.
 44 47  0  0  1  0            999 V2000
   -3.3507    1.7428    0.1930 C   0  0  0  0  0  0
   -2.2107    0.9373    0.0938 C   0  0  0  0  0  0
   -2.2790   -0.4834    0.0211 C   0  0  0  0  0  0
   -3.5463   -1.0927    0.0603 C   0  0  0  0  0  0
   -4.6837   -0.2938    0.1622 C   0  0  0  0  0  0
   -4.5843    1.0930    0.2264 C   0  0  0  0  0  0
   -0.9241   -0.9704   -0.0771 C   0  0  0  0  0  0
   -0.0758    0.1449   -0.0347 C   0  0  0  0  0  0
   -0.8762    1.2670    0.0432 N   0  0  0  0  0  0
    1.3672    0.2117   -0.1621 C   0  0  0  0  0  0
    1.9262    1.3517    0.2931 N   0  0  0  0  0  0
    2.0161   -0.7202   -0.6394 O   0  0  0  0  0  0
    3.3544    1.6750    0.2663 C   0  0  0  0  0  0
    3.9473    1.9116   -1.1490 C   0  0  0  0  0  0
    5.4380    2.3051   -1.1391 C   0  0  0  0  0  0
    5.7310    3.4689   -0.1786 C   0  0  0  0  0  0
    5.2364    3.1557    1.2426 C   0  0  0  0  0  0
    3.7402    2.7871    1.2711 C   0  0  0  0  0  0
   -3.2884    2.8199    0.2443 H   0  0  0  0  0  0
   -3.6450   -2.1670    0.0123 H   0  0  0  0  0  0
   -5.6586   -0.7580    0.1913 H   0  0  0  0  0  0
   -5.4872    1.6809    0.3049 H   0  0  0  0  0  0
   -0.4862    2.1980    0.0569 H   0  0  0  0  0  0
    1.3154    2.0886    0.6132 H   0  0  0  0  0  0
    3.8713    0.7885    0.6435 H   0  0  0  0  0  0
    3.8208    1.0241   -1.7702 H   0  0  0  0  0  0
    3.3914    2.7165   -1.6324 H   0  0  0  0  0  0
    6.0369    1.4400   -0.8502 H   0  0  0  0  0  0
    5.7572    2.5689   -2.1483 H   0  0  0  0  0  0
    6.8017    3.6759   -0.1620 H   0  0  0  0  0  0
    5.2496    4.3775   -0.5439 H   0  0  0  0  0  0
    5.8194    2.3305    1.6548 H   0  0  0  0  0  0
    5.4191    4.0100    1.8957 H   0  0  0  0  0  0
    3.1703    3.6877    1.0356 H   0  0  0  0  0  0
    3.4617    2.4928    2.2842 H   0  0  0  0  0  0
   -1.8778   -3.0603   -2.0431 O   0  0  0  0  0  0
   -1.0545   -3.3031   -1.1618 C   0  0  0  0  0  0
   -0.5539   -2.3823   -0.1675 C   0  0  0  0  0  0
    0.3381   -3.0395    0.5835 C   0  0  0  0  0  0
    0.5168   -4.3298    0.2568 O   0  0  0  0  0  0
   -0.3237   -4.6048   -0.8514 C   0  0  0  0  0  0
   -1.0315   -5.3960   -0.6034 H   0  0  0  0  0  0
    0.9486   -2.7064    1.4102 H   0  0  0  0  0  0
    0.2711   -4.9256   -1.7069 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  2  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 39 43  1  0  0  0
 40 41  1  0  0  0
 41 44  1  0  0  0
 41 42  1  0  0  0
M  END
> <s_m_entry_id>
7197

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34112.8607236858

> <r_psp_Prime_Solv_GB>
-5194.32841280786

> <r_psp_Prime_Coulomb>
-26455.1135400415

> <r_psp_Prime_vdW>
-4062.89429457953

> <r_psp_Prime_Covalent>
4417.00449393386

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2171.17687506225

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.09956114102

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.296120231316

> <r_psp_Prime_Bond_SGB>
49980.9014041401

> <r_psp_Prime_Angle_Covalent>
2222.50487238467

> <r_psp_Prime_Angle_SGB>
-21649.9611740028

> <r_psp_Prime_Torsion_Covalent>
1727.20350131787

> <r_psp_Prime_NB14_LJ>
4236.78296028197

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25586.8386493057

> <r_psp_Prime_NB14_SGB>
-15637.0963408417

> <r_psp_Prime_NBShort_LJ>
-7884.94684364122

> <r_psp_Prime_NBShort_Lipo>
-2171.17687506225

> <r_psp_Prime_NBShort_Elec>
-53059.4056873892

> <r_psp_Prime_NBShort_SGB>
18030.3656456255

> <r_psp_Prime_NBLong_LJ>
-414.730411220282

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.4534980421

> <r_psp_Prime_NBLong_SGB>
-1168.64248315478

> <r_psp_Prime_Self_SGB>
-34749.8954645742

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
121

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKEMoQzM9Tyk9W0NIXU9bQ0gyXTMpYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0121

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0121

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
30.546132

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,64093046-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1477

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.03425050177334

> <r_i_glide_ligand_efficiency>
-0.334760437573889

> <r_i_glide_ligand_efficiency_sa>
-0.965616193470797

> <r_i_glide_ligand_efficiency_ln>
-1.92296481280718

> <r_i_glide_gscore>
-8.03425050177334

> <r_i_glide_evdw>
-44.0947761535645

> <r_i_glide_ecoul>
-1.28431487083435

> <r_i_glide_energy>
-45.3790910243988

> <r_i_glide_einternal>
4.03209590911865

> <r_i_glide_emodel>
-63.7758611224242

> <i_i_glide_confnum>
28

> <i_i_glide_posenum>
390

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
64093046

> <s_rge_R1_s_m_title>
64093046

> <s_rge_R1_s_m_entry_id>
17206

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.627

> <s_rge_R1_s_m_smiles>
[*]c1c(O)coc1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
501

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
627

> <r_rge_R1_r_sd_MW>
84.0734

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
33.37

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.3018

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Oc1ccoc1

> <i_rge_R1_i_sd_canvasUID>
568

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Oc1ccoc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
cbd444ddec712cfca3393114ad73a0da307b3c103c9e87fea84a3938

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-43.4972681056825

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-2.80822460239506

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.53375436555962

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00195605783869723

> <r_psp_MMGBSA_dG_Bind_Lipo>
-19.52932263911

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
24.0972555536428

> <r_psp_MMGBSA_dG_Bind_vdW>
-49.7887747254599

> <r_psp_Lig_Strain_Energy>
4.94341985733095

> <r_psp_Lig_Strain_Coulomb>
1.29509279102281

> <r_psp_Lig_Strain_Covalent>
4.53395523367102

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0136769220954629

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.07758567916801

> <r_psp_Lig_Strain_vdW>
0.205634433900636

> <r_psp_Ligand_Energy>
25.887585153667

> <r_psp_Ligand_Coulomb>
6.61049850393638

> <r_psp_Ligand_Covalent>
22.0642137468905

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.12292008565971

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.8738879989157

> <r_psp_Ligand_vdW>
10.2096809874155

> <r_psp_Complex_Energy>
-34112.8607236858

> <r_psp_Complex_Coulomb>
-26455.1135400415

> <r_psp_Complex_Covalent>
4417.00449393386

> <r_psp_Complex_Hbond>
-550.09956114102

> <r_psp_Complex_Lipo>
-2171.17687506225

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5194.32841280786

> <r_psp_Complex_vdW>
-4062.89429457953

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.4406879629678

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.10331739345929

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00195605783846986

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-19.5156457170096

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
25.1748412328125

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.9944091593647

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.8123861710701

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.71857925660515

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.4108922172647

> <r_i_glide_lipo>
-3.62136773736036

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.72741801461578

> <r_i_glide_erotb>
0.711921288506172

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1815

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   324.379

> <r_qp_dipole>
     7.222

> <r_qp_SASA>
   594.772

> <r_qp_FOSA>
   301.025

> <r_qp_FISA>
    86.992

> <r_qp_PISA>
   206.755

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1038.932

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     6.200

> <r_qp_dip^2/V>
   0.0501988

> <r_qp_ACxDN^.5/SA>
   0.0147420

> <r_qp_glob>
   0.8340770

> <r_qp_QPpolrz>
    36.114

> <r_qp_QPlogPC16>
    10.366

> <r_qp_QPlogPoct>
    18.564

> <r_qp_QPlogPw>
    11.744

> <r_qp_QPlogPo/w>
     2.748

> <r_qp_QPlogS>
    -4.587

> <r_qp_CIQPlogS>
    -4.082

> <r_qp_QPlogHERG>
    -5.203

> <r_qp_QPPCaco>
  1482.373

> <r_qp_QPlogBB>
    -0.391

> <r_qp_QPPMDCK>
   757.068

> <r_qp_QPlogKp>
    -2.202

> <r_qp_IP(eV)>
     8.263

> <r_qp_EA(eV)>
     0.497

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.160

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    85.372

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
7

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.052727742295211

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,64093046
                    3D
 Structure written by MMmdl.
 44 47  0  0  1  0            999 V2000
   -3.3091    1.7695    0.1351 C   0  0  0  0  0  0
   -2.1673    0.9767   -0.0248 C   0  0  0  0  0  0
   -2.2264   -0.4372   -0.1809 C   0  0  0  0  0  0
   -3.4919   -1.0520   -0.1664 C   0  0  0  0  0  0
   -4.6324   -0.2675   -0.0056 C   0  0  0  0  0  0
   -4.5393    1.1130    0.1412 C   0  0  0  0  0  0
   -0.8727   -0.9247   -0.3283 C   0  0  0  0  0  0
   -0.0404    0.1991   -0.2263 C   0  0  0  0  0  0
   -0.8376    1.3138   -0.0722 N   0  0  0  0  0  0
    1.3993    0.2834   -0.3629 C   0  0  0  0  0  0
    1.9616    1.3582    0.2270 N   0  0  0  0  0  0
    2.0435   -0.5775   -0.9633 O   0  0  0  0  0  0
    3.3881    1.6893    0.2240 C   0  0  0  0  0  0
    3.9517    2.1366   -1.1514 C   0  0  0  0  0  0
    5.4404    2.5352   -1.1115 C   0  0  0  0  0  0
    5.7458    3.5484    0.0034 C   0  0  0  0  0  0
    5.2830    3.0244    1.3722 C   0  0  0  0  0  0
    3.7893    2.6436    1.3750 C   0  0  0  0  0  0
   -3.2506    2.8419    0.2503 H   0  0  0  0  0  0
   -3.5896   -2.1209   -0.2803 H   0  0  0  0  0  0
   -5.6045   -0.7383    0.0036 H   0  0  0  0  0  0
   -5.4441    1.6904    0.2631 H   0  0  0  0  0  0
   -0.4477    2.2427   -0.0081 H   0  0  0  0  0  0
    1.3533    2.0439    0.6490 H   0  0  0  0  0  0
    3.9158    0.7605    0.4566 H   0  0  0  0  0  0
    3.8158    1.3492   -1.8939 H   0  0  0  0  0  0
    3.3830    3.0002   -1.4998 H   0  0  0  0  0  0
    6.0482    1.6412   -0.9627 H   0  0  0  0  0  0
    5.7392    2.9460   -2.0768 H   0  0  0  0  0  0
    6.8151    3.7616    0.0289 H   0  0  0  0  0  0
    5.2499    4.4958   -0.2140 H   0  0  0  0  0  0
    5.8788    2.1520    1.6460 H   0  0  0  0  0  0
    5.4751    3.7743    2.1407 H   0  0  0  0  0  0
    3.2117    3.5652    1.2863 H   0  0  0  0  0  0
    3.5330    2.2008    2.3387 H   0  0  0  0  0  0
   -1.0171   -2.6674   -2.9421 O   0  0  0  0  0  0
   -1.0595   -3.0344   -1.7692 C   0  0  0  0  0  0
   -1.7219   -4.2147   -1.2791 C   0  0  0  0  0  0
   -1.6011   -4.2096    0.0544 C   0  0  0  0  0  0
   -0.9289   -3.1670    0.5725 O   0  0  0  0  0  0
   -0.4711   -2.3871   -0.5163 C   0  0  2  0  0  0
    0.6136   -2.4673   -0.5540 H   0  0  0  0  0  0
   -2.2270   -4.9273   -1.9142 H   0  0  0  0  0  0
   -1.9675   -4.9039    0.7964 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  2  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 43  1  0  0  0
 39 40  1  0  0  0
 39 44  1  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
M  END
> <s_m_entry_id>
7161

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34131.14955611

> <r_psp_Prime_Solv_GB>
-5193.85082934133

> <r_psp_Prime_Coulomb>
-26467.1546805349

> <r_psp_Prime_vdW>
-4060.60630472434

> <r_psp_Prime_Covalent>
4407.80969129933

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2170.91353955546

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.181359265764

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.145974979028

> <r_psp_Prime_Bond_SGB>
49984.292707496

> <r_psp_Prime_Angle_Covalent>
2222.50218973936

> <r_psp_Prime_Angle_SGB>
-21656.9227722847

> <r_psp_Prime_Torsion_Covalent>
1718.16152658094

> <r_psp_Prime_NB14_LJ>
4236.49845044694

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25593.8989795578

> <r_psp_Prime_NB14_SGB>
-15635.1221007251

> <r_psp_Prime_NBShort_LJ>
-7882.46456303113

> <r_psp_Prime_NBShort_Lipo>
-2170.91353955546

> <r_psp_Prime_NBShort_Elec>
-53079.1110452876

> <r_psp_Prime_NBShort_SGB>
18032.211407715

> <r_psp_Prime_NBLong_LJ>
-414.640192140151

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.05738519495

> <r_psp_Prime_NBLong_SGB>
-1168.4712728129

> <r_psp_Prime_Self_SGB>
-34749.8387987297

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
85

> <i_lp_mmshare_version>
53156

> <s_epik_input>
Tz1DMVtDSF09W0NIXU9bQ0BASF0xYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
0.9999999812

> <r_epik_Ionization_Penalty>
  0.5988

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.5988

> <r_epik_State_Penalty>
  0.1146

> <r_epik_Charging_Adjusted_Penalty>
0.114560484379519

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
26.09008

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,64093046-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1479

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.68686101644407

> <r_i_glide_ligand_efficiency>
-0.361952542351836

> <r_i_glide_ligand_efficiency_sa>
-1.0440517962512

> <r_i_glide_ligand_efficiency_ln>
-2.07916445531307

> <r_i_glide_gscore>
-8.80146101644407

> <r_i_glide_evdw>
-46.3038635253906

> <r_i_glide_ecoul>
-1.29525065422058

> <r_i_glide_energy>
-47.5991141796112

> <r_i_glide_einternal>
3.79283380508423

> <r_i_glide_emodel>
-69.8509471663822

> <i_i_glide_confnum>
5

> <i_i_glide_posenum>
284

> <r_i_glide_eff_state_penalty>
0.1146

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
64093046

> <s_rge_R1_s_m_title>
64093046

> <s_rge_R1_s_m_entry_id>
17208

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.627

> <s_rge_R1_s_m_smiles>
[*]c1c(O)cco1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
501

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
627

> <r_rge_R1_r_sd_MW>
84.0734

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
33.37

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.3018

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Oc1ccoc1

> <i_rge_R1_i_sd_canvasUID>
568

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Oc1ccoc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
107395fa718fb3c8fad5efa09da71749439351be6dc2cf52617453f5

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-45.3822359377591

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.74222468186781

> <r_psp_MMGBSA_dG_Bind_Covalent>
0.538023179143238

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0837541825829931

> <r_psp_MMGBSA_dG_Bind_Lipo>
-19.3577410151624

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
25.7286567155224

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.4651959527214

> <r_psp_Lig_Strain_Energy>
2.36221654863127

> <r_psp_Lig_Strain_Coulomb>
0.342992786622446

> <r_psp_Lig_Strain_Covalent>
0.538224047254573

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.00244505657911898

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.0550072049671542

> <r_psp_Lig_Strain_vdW>
1.42843756636616

> <r_psp_Ligand_Energy>
9.48372056155523

> <r_psp_Ligand_Coulomb>
-3.4966419100215

> <r_psp_Ligand_Covalent>
16.8651422987762

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.03116620281781

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-13.0277056942579

> <r_psp_Ligand_vdW>
10.1740920698763

> <r_psp_Complex_Energy>
-34131.14955611

> <r_psp_Complex_Coulomb>
-26467.1546805349

> <r_psp_Complex_Covalent>
4407.80969129933

> <r_psp_Complex_Hbond>
-550.181359265764

> <r_psp_Complex_Lipo>
-2170.91353955546

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5193.85082934133

> <r_psp_Complex_vdW>
-4060.60630472434

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-47.7444524863386

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.08521746852784

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0837541825827657

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-19.3552959585786

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
25.673649510557

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.893633519092

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.89092649740663

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.83638974610994

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.8620515150183

> <r_i_glide_lipo>
-4.41726021750395

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.58664131304367

> <r_i_glide_erotb>
0.711921288506172

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
727

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   324.379

> <r_qp_dipole>
     7.714

> <r_qp_SASA>
   576.625

> <r_qp_FOSA>
   247.519

> <r_qp_FISA>
   100.462

> <r_qp_PISA>
   228.643

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1029.814

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     6.200

> <r_qp_dip^2/V>
   0.0577802

> <r_qp_ACxDN^.5/SA>
   0.0152059

> <r_qp_glob>
   0.8552854

> <r_qp_QPpolrz>
    35.958

> <r_qp_QPlogPC16>
    10.580

> <r_qp_QPlogPoct>
    18.786

> <r_qp_QPlogPw>
    11.940

> <r_qp_QPlogPo/w>
     2.641

> <r_qp_QPlogS>
    -4.289

> <r_qp_CIQPlogS>
    -4.082

> <r_qp_QPlogHERG>
    -4.964

> <r_qp_QPPCaco>
  1104.628

> <r_qp_QPlogBB>
    -0.473

> <r_qp_QPPMDCK>
   550.886

> <r_qp_QPlogKp>
    -2.374

> <r_qp_IP(eV)>
     8.584

> <r_qp_EA(eV)>
     0.574

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.154

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    96.879

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    85.362

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
7

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0705326852880046

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,64093048
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.2703   -1.7302    0.2221 C   0  0  0  0  0  0
   -2.2231   -0.8084    0.1122 C   0  0  0  0  0  0
   -0.8609   -1.2122    0.0112 C   0  0  0  0  0  0
   -0.5606   -2.5852    0.0209 C   0  0  0  0  0  0
   -1.6029   -3.5040    0.1298 C   0  0  0  0  0  0
   -2.9263   -3.0823    0.2286 C   0  0  0  0  0  0
   -0.0883   -0.0051   -0.0785 C   0  0  0  0  0  0
   -0.9566    1.0907   -0.0425 C   0  0  0  0  0  0
   -2.2322    0.5708    0.0664 N   0  0  0  0  0  0
   -0.6762    2.5042   -0.1932 C   0  0  0  0  0  0
   -1.6351    3.3261    0.2792 N   0  0  0  0  0  0
    0.3747    2.8999   -0.6997 O   0  0  0  0  0  0
   -1.5973    4.7897    0.2492 C   0  0  0  0  0  0
   -1.7262    5.4207   -1.1631 C   0  0  0  0  0  0
   -1.7309    6.9623   -1.1531 C   0  0  0  0  0  0
   -2.7542    7.5379   -0.1607 C   0  0  0  0  0  0
   -2.5318    6.9816    1.2548 C   0  0  0  0  0  0
   -2.5457    5.4405    1.2850 C   0  0  0  0  0  0
   -4.3017   -1.4186    0.2974 H   0  0  0  0  0  0
    0.4609   -2.9286   -0.0523 H   0  0  0  0  0  0
   -1.3807   -4.5612    0.1387 H   0  0  0  0  0  0
   -3.7079   -3.8233    0.3115 H   0  0  0  0  0  0
   -3.0467    1.1666    0.0923 H   0  0  0  0  0  0
   -2.4919    2.9157    0.6198 H   0  0  0  0  0  0
   -0.5987    5.0717    0.5934 H   0  0  0  0  0  0
   -0.9205    5.0735   -1.8114 H   0  0  0  0  0  0
   -2.6607    5.0842   -1.6149 H   0  0  0  0  0  0
   -0.7345    7.3232   -0.8932 H   0  0  0  0  0  0
   -1.9355    7.3382   -2.1564 H   0  0  0  0  0  0
   -2.6866    8.6265   -0.1469 H   0  0  0  0  0  0
   -3.7649    7.2983   -0.4949 H   0  0  0  0  0  0
   -1.5757    7.3410    1.6386 H   0  0  0  0  0  0
   -3.2940    7.3720    1.9302 H   0  0  0  0  0  0
   -3.5671    5.1123    1.0838 H   0  0  0  0  0  0
   -2.2967    5.0985    2.2909 H   0  0  0  0  0  0
    4.4006    1.0960    1.1158 C   0  0  0  0  0  0
    3.2780    0.4920    0.3027 C   0  0  0  0  0  0
    3.3473   -0.2546   -0.8872 C   0  0  0  0  0  0
    4.4686   -0.6209   -1.5821 O   0  0  0  0  0  0
    2.0353   -0.5559   -1.2001 C   0  0  0  0  0  0
    1.2818    0.0200   -0.2132 N   0  0  0  0  0  0
    2.0325    0.6460    0.7028 N   0  0  0  0  0  0
    5.3793    0.8721    0.6905 H   0  0  0  0  0  0
    4.4056    0.7221    2.1400 H   0  0  0  0  0  0
    4.3184    2.1821    1.1691 H   0  0  0  0  0  0
    4.8153   -1.4557   -1.2590 H   0  0  0  0  0  0
    1.5818   -1.1063   -2.0113 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 42  2  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 38 40  2  0  0  0
 39 46  1  0  0  0
 40 41  1  0  0  0
 40 47  1  0  0  0
 41 42  1  0  0  0
M  END
> <s_m_entry_id>
7553

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34156.811620689

> <r_psp_Prime_Solv_GB>
-5194.66830574454

> <r_psp_Prime_Coulomb>
-26504.8059626044

> <r_psp_Prime_vdW>
-4051.94696954761

> <r_psp_Prime_Covalent>
4417.40168339116

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.93316513624

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.606337241442

> <r_psp_Prime_Packing>
-55.8446722456193

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.590734546738

> <r_psp_Prime_Bond_SGB>
49985.7715563464

> <r_psp_Prime_Angle_Covalent>
2226.28379082406

> <r_psp_Prime_Angle_SGB>
-21663.999342122

> <r_psp_Prime_Torsion_Covalent>
1723.52715802036

> <r_psp_Prime_NB14_LJ>
4236.65366941047

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25544.2860262395

> <r_psp_Prime_NB14_SGB>
-15622.6587395704

> <r_psp_Prime_NBShort_LJ>
-7873.52576546821

> <r_psp_Prime_NBShort_Lipo>
-2175.93316513624

> <r_psp_Prime_NBShort_Elec>
-53068.2404445305

> <r_psp_Prime_NBShort_SGB>
18026.9987861026

> <r_psp_Prime_NBLong_LJ>
-415.074873489881

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.14845568665

> <r_psp_Prime_NBLong_SGB>
-1170.75900699331

> <r_psp_Prime_Self_SGB>
-34750.0215595079

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
477

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1uKG4zKVtjSF1jKFtPSF0pYzNbQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0071

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0071

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
28.313684

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,64093048-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
309

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-9.31160796261239

> <r_i_glide_ligand_efficiency>
-0.372464318504496

> <r_i_glide_ligand_efficiency_sa>
-1.08909227298996

> <r_i_glide_ligand_efficiency_ln>
-2.20713013351212

> <r_i_glide_gscore>
-9.31160796261239

> <r_i_glide_evdw>
-39.1128883361816

> <r_i_glide_ecoul>
-3.48147487640381

> <r_i_glide_energy>
-42.5943632125854

> <r_i_glide_einternal>
2.27372479438782

> <r_i_glide_emodel>
-57.0738057032382

> <i_i_glide_confnum>
52

> <i_i_glide_posenum>
378

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
64093048

> <s_rge_R1_s_m_title>
64093048

> <s_rge_R1_s_m_entry_id>
16201

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.150

> <s_rge_R1_s_m_smiles>
[*]n(n1)cc(O)c1C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
87

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
150

> <r_rge_R1_r_sd_MW>
98.1032

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
48.91

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.1814

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1c(O)c[nH]n1

> <i_rge_R1_i_sd_canvasUID>
96

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1c(O)c[nH]n1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
d332a2b6a86d31b32e0c8010b7d72d8a3e458561f402156867a6e77f

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-40.098419710208

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.25326483492245

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.63125869308169

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.508732158261296

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.7869305990794

> <r_psp_MMGBSA_dG_Bind_Packing>
-2.98184104110533e-005

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
19.658391026951

> <r_psp_MMGBSA_dG_Bind_vdW>
-36.8391120194779

> <r_psp_Lig_Strain_Energy>
8.69911135603087

> <r_psp_Lig_Strain_Coulomb>
1.31479997854679

> <r_psp_Lig_Strain_Covalent>
4.63145956119333

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.515884445838041

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.0221522695012482

> <r_psp_Lig_Strain_vdW>
2.21481510095148

> <r_psp_Ligand_Energy>
-21.462160245037

> <r_psp_Ligand_Coulomb>
-41.6368838264717

> <r_psp_Ligand_Covalent>
22.3638988766665

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.62160219968349

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-7.7749164089015

> <r_psp_Ligand_vdW>
8.20734331335314

> <r_psp_Complex_Energy>
-34156.811620689

> <r_psp_Complex_Coulomb>
-26504.8059626044

> <r_psp_Complex_Covalent>
4417.40168339116

> <r_psp_Complex_Hbond>
-550.606337241442

> <r_psp_Complex_Lipo>
-2175.93316513624

> <r_psp_Complex_Packing>
-55.8446722456193

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5194.66830574454

> <r_psp_Complex_vdW>
-4051.94696954761

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.7975310661859

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.56806481350941

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.508732158261068

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.3028150449122

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-2.98184104607913e-005

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
19.6362387574509

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-39.0539271204339

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.60393678840832

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.40590518261248

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.50452712399058

> <r_i_glide_lipo>
-4.81118975941382

> <r_i_glide_hbond>
-0.32

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.36311979998709

> <r_i_glide_erotb>
0.660567245058171

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
111

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   338.408

> <r_qp_dipole>
     8.705

> <r_qp_SASA>
   654.004

> <r_qp_FOSA>
   326.300

> <r_qp_FISA>
   111.577

> <r_qp_PISA>
   216.126

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1126.227

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.250

> <r_qp_dip^2/V>
   0.0672873

> <r_qp_ACxDN^.5/SA>
   0.0112556

> <r_qp_glob>
   0.8004522

> <r_qp_QPpolrz>
    39.055

> <r_qp_QPlogPC16>
    11.662

> <r_qp_QPlogPoct>
    20.228

> <r_qp_QPlogPw>
    11.441

> <r_qp_QPlogPo/w>
     3.653

> <r_qp_QPlogS>
    -5.817

> <r_qp_CIQPlogS>
    -5.014

> <r_qp_QPlogHERG>
    -5.792

> <r_qp_QPPCaco>
   866.584

> <r_qp_QPlogBB>
    -0.778

> <r_qp_QPPMDCK>
   423.771

> <r_qp_QPlogKp>
    -2.526

> <r_qp_IP(eV)>
     8.470

> <r_qp_EA(eV)>
     0.848

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.557

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    85.701

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00153376875812538

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,64093048
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.5144    1.4202   -0.0477 C   0  0  0  0  0  0
   -2.3572    0.6334   -0.0365 C   0  0  0  0  0  0
   -1.0502    1.2001   -0.0286 C   0  0  0  0  0  0
   -0.9217    2.5992   -0.0246 C   0  0  0  0  0  0
   -2.0731    3.3845   -0.0343 C   0  0  0  0  0  0
   -3.3390    2.8044   -0.0464 C   0  0  0  0  0  0
   -0.1206    0.1027   -0.0248 C   0  0  0  0  0  0
   -0.8586   -1.0824   -0.0098 C   0  0  0  0  0  0
   -2.1920   -0.7351   -0.0280 N   0  0  0  0  0  0
   -0.4191   -2.4601   -0.0140 C   0  0  0  0  0  0
    0.9165   -2.6196    0.0380 N   0  0  0  0  0  0
   -1.2219   -3.3948   -0.0599 O   0  0  0  0  0  0
    1.6449   -3.8870    0.0055 C   0  0  0  0  0  0
    1.5662   -4.6522   -1.3429 C   0  0  0  0  0  0
    2.3986   -5.9491   -1.3684 C   0  0  0  0  0  0
    3.8486   -5.7201   -0.9127 C   0  0  0  0  0  0
    3.8980   -5.0671    0.4780 C   0  0  0  0  0  0
    3.0937   -3.7538    0.5342 C   0  0  0  0  0  0
   -4.5029    0.9847   -0.0541 H   0  0  0  0  0  0
    0.0535    3.0636   -0.0165 H   0  0  0  0  0  0
   -1.9825    4.4609   -0.0322 H   0  0  0  0  0  0
   -4.2091    3.4446   -0.0529 H   0  0  0  0  0  0
   -2.9214   -1.4339   -0.0307 H   0  0  0  0  0  0
    1.4865   -1.7860    0.0078 H   0  0  0  0  0  0
    1.1532   -4.5392    0.7317 H   0  0  0  0  0  0
    0.5303   -4.8903   -1.5879 H   0  0  0  0  0  0
    1.9363   -4.0017   -2.1371 H   0  0  0  0  0  0
    1.9290   -6.6916   -0.7211 H   0  0  0  0  0  0
    2.3887   -6.3747   -2.3726 H   0  0  0  0  0  0
    4.3883   -6.6678   -0.8986 H   0  0  0  0  0  0
    4.3642   -5.0853   -1.6350 H   0  0  0  0  0  0
    3.5026   -5.7639    1.2186 H   0  0  0  0  0  0
    4.9339   -4.8789    0.7628 H   0  0  0  0  0  0
    3.6223   -3.0139   -0.0698 H   0  0  0  0  0  0
    3.0882   -3.3783    1.5586 H   0  0  0  0  0  0
    4.3730    0.5164   -0.1577 C   0  0  0  0  0  0
    3.3072    0.9057   -1.1568 C   0  0  0  0  0  0
    1.9134    0.7543   -1.0591 C   0  0  0  0  0  0
    1.2468    0.1972    0.0024 O   0  0  0  0  0  0
    1.4084    1.2551   -2.2520 C   0  0  0  0  0  0
    2.5055    1.6678   -2.9523 N   0  0  0  0  0  0
    3.6533    1.4621   -2.2997 N   0  0  0  0  0  0
    2.4793    2.0856   -3.8716 H   0  0  0  0  0  0
    3.9430    0.0903    0.7492 H   0  0  0  0  0  0
    4.9747    1.3730    0.1474 H   0  0  0  0  0  0
    5.0553   -0.2297   -0.5657 H   0  0  0  0  0  0
    0.4102    1.3512   -2.6526 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 46  1  0  0  0
 37 42  2  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 38 40  2  0  0  0
 40 41  1  0  0  0
 40 47  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
M  END
> <s_m_entry_id>
7362

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34119.3302753896

> <r_psp_Prime_Solv_GB>
-5191.4420776939

> <r_psp_Prime_Coulomb>
-26471.9499277844

> <r_psp_Prime_vdW>
-4062.19433681748

> <r_psp_Prime_Covalent>
4429.52193113138

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.75155573016

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.261774507467

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.357116664727

> <r_psp_Prime_Bond_SGB>
49970.5151893061

> <r_psp_Prime_Angle_Covalent>
2224.69987382647

> <r_psp_Prime_Angle_SGB>
-21651.205711694

> <r_psp_Prime_Torsion_Covalent>
1737.46494064018

> <r_psp_Prime_NB14_LJ>
4236.27178691567

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25571.2225105968

> <r_psp_Prime_NB14_SGB>
-15628.527251256

> <r_psp_Prime_NBShort_LJ>
-7883.45858855792

> <r_psp_Prime_NBShort_Lipo>
-2176.75155573016

> <r_psp_Prime_NBShort_Elec>
-53059.8012859232

> <r_psp_Prime_NBShort_SGB>
18027.2519799059

> <r_psp_Prime_NBLong_LJ>
-415.007535175232

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.62884754202

> <r_psp_Prime_NBLong_SGB>
-1166.78498718615

> <r_psp_Prime_Self_SGB>
-34742.6912967697

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
286

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE9jKGMzW0NIM10pW2NIXVtuSF1uMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.238607

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,64093048-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
307

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.96278148583842

> <r_i_glide_ligand_efficiency>
-0.358511259433537

> <r_i_glide_ligand_efficiency_sa>
-1.04829328080792

> <r_i_glide_ligand_efficiency_ln>
-2.12444780503072

> <r_i_glide_gscore>
-8.96278148583842

> <r_i_glide_evdw>
-40.0492820739746

> <r_i_glide_ecoul>
-3.41937923431396

> <r_i_glide_energy>
-43.4686613082886

> <r_i_glide_einternal>
2.92368960380554

> <r_i_glide_emodel>
-64.2266437634847

> <i_i_glide_confnum>
15

> <i_i_glide_posenum>
168

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
64093048

> <s_rge_R1_s_m_title>
64093048

> <s_rge_R1_s_m_entry_id>
16199

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.150

> <s_rge_R1_s_m_smiles>
[*]Oc(c1C)c[nH]n1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
87

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
150

> <r_rge_R1_r_sd_MW>
98.1032

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
48.91

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.1814

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1c(O)c[nH]n1

> <i_rge_R1_i_sd_canvasUID>
96

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1c(O)c[nH]n1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
2c6c637ecf03cdb82492d2f1a915c06327b2c7f3f4ad83d7678ef4f0

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-40.4066809811411

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.6808063323333

> <r_psp_MMGBSA_dG_Bind_Covalent>
10.621633387711

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.164169424285888

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.5385406700912

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
30.154886337491

> <r_psp_MMGBSA_dG_Bind_vdW>
-49.7996842795319

> <r_psp_Lig_Strain_Energy>
9.76048929981762

> <r_psp_Lig_Strain_Coulomb>
-0.00308180642586819

> <r_psp_Lig_Strain_Covalent>
10.6218342558256

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.25522002061925

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.0359581786523933

> <r_psp_Lig_Strain_vdW>
-0.639001307615249

> <r_psp_Ligand_Energy>
16.3274463253471

> <r_psp_Ligand_Coulomb>
-6.35330750906305

> <r_psp_Ligand_Covalent>
28.4937719222608

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.688382722593

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-15.045183668798

> <r_psp_Ligand_vdW>
10.9205483035404

> <r_psp_Complex_Energy>
-34119.3302753896

> <r_psp_Complex_Coulomb>
-26471.9499277844

> <r_psp_Complex_Covalent>
4429.52193113138

> <r_psp_Complex_Hbond>
-550.261774507467

> <r_psp_Complex_Lipo>
-2176.75155573016

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5191.4420776939

> <r_psp_Complex_vdW>
-4062.19433681748

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.1671702809108

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.67772452594727

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.00020086811400688

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.16416942428566

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.283320649467

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
30.1189281588404

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.1606829719212

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.61626723924564

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.42440085886847

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.57759428304658

> <r_i_glide_lipo>
-4.29440131006857

> <r_i_glide_hbond>
-0.32

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.65871824324673

> <r_i_glide_erotb>
0.825709056322713

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
349

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   338.408

> <r_qp_dipole>
     3.788

> <r_qp_SASA>
   614.359

> <r_qp_FOSA>
   285.355

> <r_qp_FISA>
   129.211

> <r_qp_PISA>
   199.794

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1096.840

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0130788

> <r_qp_ACxDN^.5/SA>
   0.0126868

> <r_qp_glob>
   0.8372170

> <r_qp_QPpolrz>
    37.081

> <r_qp_QPlogPC16>
    11.402

> <r_qp_QPlogPoct>
    19.089

> <r_qp_QPlogPw>
    11.380

> <r_qp_QPlogPo/w>
     3.262

> <r_qp_QPlogS>
    -4.915

> <r_qp_CIQPlogS>
    -4.929

> <r_qp_QPlogHERG>
    -5.119

> <r_qp_QPPCaco>
   589.650

> <r_qp_QPlogBB>
    -0.907

> <r_qp_QPPMDCK>
   279.505

> <r_qp_QPlogKp>
    -2.813

> <r_qp_IP(eV)>
     8.468

> <r_qp_EA(eV)>
     0.618

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.424

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    95.635

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    86.502

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00632646463411381

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,64093048
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.2414    1.5878    0.1579 C   0  0  0  0  0  0
   -2.1716    0.6889    0.0809 C   0  0  0  0  0  0
   -0.8131    1.1077    0.1148 C   0  0  0  0  0  0
   -0.5422    2.4824    0.2322 C   0  0  0  0  0  0
   -1.6037    3.3821    0.3116 C   0  0  0  0  0  0
   -2.9233    2.9407    0.2743 C   0  0  0  0  0  0
    0.0156   -0.0675    0.0086 C   0  0  0  0  0  0
   -0.8561   -1.1659   -0.0627 C   0  0  0  0  0  0
   -2.1482   -0.6790   -0.0349 N   0  0  0  0  0  0
   -0.5457   -2.5815   -0.1746 C   0  0  0  0  0  0
   -1.6046   -3.4124   -0.0767 N   0  0  0  0  0  0
    0.6058   -2.9818   -0.3476 O   0  0  0  0  0  0
   -1.5523   -4.8753   -0.1248 C   0  0  0  0  0  0
   -0.8681   -5.5452    1.0974 C   0  0  0  0  0  0
   -0.8727   -7.0854    1.0418 C   0  0  0  0  0  0
   -2.2746   -7.6565    0.7748 C   0  0  0  0  0  0
   -2.8853   -7.0595   -0.5032 C   0  0  0  0  0  0
   -2.9174   -5.5185   -0.4699 C   0  0  0  0  0  0
   -4.2698    1.2586    0.1308 H   0  0  0  0  0  0
    0.4755    2.8429    0.2617 H   0  0  0  0  0  0
   -1.3996    4.4389    0.4028 H   0  0  0  0  0  0
   -3.7217    3.6657    0.3372 H   0  0  0  0  0  0
   -2.9487   -1.2915   -0.0878 H   0  0  0  0  0  0
   -2.5031   -3.0137    0.1507 H   0  0  0  0  0  0
   -0.9182   -5.1261   -0.9793 H   0  0  0  0  0  0
    0.1610   -5.1983    1.1978 H   0  0  0  0  0  0
   -1.3924   -5.2398    2.0045 H   0  0  0  0  0  0
   -0.1918   -7.4191    0.2573 H   0  0  0  0  0  0
   -0.4791   -7.4902    1.9751 H   0  0  0  0  0  0
   -2.2229   -8.7426    0.6898 H   0  0  0  0  0  0
   -2.9249   -7.4468    1.6256 H   0  0  0  0  0  0
   -2.3075   -7.3896   -1.3678 H   0  0  0  0  0  0
   -3.8940   -7.4480   -0.6481 H   0  0  0  0  0  0
   -3.6490   -5.2168    0.2819 H   0  0  0  0  0  0
   -3.2785   -5.1454   -1.4296 H   0  0  0  0  0  0
    1.5378   -0.0301    0.0033 C   0  0  0  0  0  0
    2.0846    0.2483    1.3915 C   0  0  0  0  0  0
    2.0017   -0.5503    2.5492 C   0  0  0  0  0  0
    1.4009   -1.7737    2.6812 O   0  0  0  0  0  0
    2.6744    0.1575    3.5265 C   0  0  0  0  0  0
    3.0938    1.3029    2.9130 N   0  0  0  0  0  0
    2.7430    1.3661    1.6262 N   0  0  0  0  0  0
    3.6171    2.0405    3.3627 H   0  0  0  0  0  0
    1.9744   -0.9524   -0.3732 H   0  0  0  0  0  0
    1.8744    0.7243   -0.7100 H   0  0  0  0  0  0
    1.9621   -2.4722    2.3366 H   0  0  0  0  0  0
    2.8850   -0.0384    4.5675 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 42  2  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 38 40  2  0  0  0
 39 46  1  0  0  0
 40 41  1  0  0  0
 40 47  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
M  END
> <s_m_entry_id>
7256

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34132.0791592519

> <r_psp_Prime_Solv_GB>
-5184.86716112297

> <r_psp_Prime_Coulomb>
-26479.4316131055

> <r_psp_Prime_vdW>
-4062.96386534263

> <r_psp_Prime_Covalent>
4418.11521888015

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.91103643009

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.76816814333

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.044639188051

> <r_psp_Prime_Bond_SGB>
49981.9830166686

> <r_psp_Prime_Angle_Covalent>
2227.15625018648

> <r_psp_Prime_Angle_SGB>
-21652.467348256

> <r_psp_Prime_Torsion_Covalent>
1722.91432950562

> <r_psp_Prime_NB14_LJ>
4235.88910101432

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25585.4091361494

> <r_psp_Prime_NB14_SGB>
-15630.6727673173

> <r_psp_Prime_NBShort_LJ>
-7883.88398529437

> <r_psp_Prime_NBShort_Lipo>
-2175.91103643009

> <r_psp_Prime_NBShort_Elec>
-53080.8928776751

> <r_psp_Prime_NBShort_SGB>
18026.6081868895

> <r_psp_Prime_NBLong_LJ>
-414.968981062588

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.05212842027

> <r_psp_Prime_NBLong_SGB>
-1158.85139763148

> <r_psp_Prime_Self_SGB>
-34751.4668514762

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
180

> <i_lp_mmshare_version>
53156

> <s_epik_input>
bjFbbkhdW2NIXWMoW09IXSljMVtDSDJdYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0160

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0160

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
32.856923

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,64093048-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
306

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-9.47274587100431

> <r_i_glide_ligand_efficiency>
-0.378909834840173

> <r_i_glide_ligand_efficiency_sa>
-1.1079390770672

> <r_i_glide_ligand_efficiency_ln>
-2.24532464671445

> <r_i_glide_gscore>
-9.47274587100431

> <r_i_glide_evdw>
-42.9913940429688

> <r_i_glide_ecoul>
-3.75370717048645

> <r_i_glide_energy>
-46.7451012134552

> <r_i_glide_einternal>
7.54166173934937

> <r_i_glide_emodel>
-68.6756958311572

> <i_i_glide_confnum>
18

> <i_i_glide_posenum>
165

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
64093048

> <s_rge_R1_s_m_title>
64093048

> <s_rge_R1_s_m_entry_id>
16198

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.150

> <s_rge_R1_s_m_smiles>
[*]Cc1c(O)c[nH]n1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
87

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
150

> <r_rge_R1_r_sd_MW>
98.1032

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
48.91

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.1814

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1c(O)c[nH]n1

> <i_rge_R1_i_sd_canvasUID>
96

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1c(O)c[nH]n1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
509f6fc32687a10358126b3338be5ae9700249c6e6d0fb4a77f70a24

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-41.6457612200684

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.76187045849292

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.51052916065601

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.670563060149334

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.0515955648561

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
31.7237731206324

> <r_psp_MMGBSA_dG_Bind_vdW>
-49.3960344177704

> <r_psp_Lig_Strain_Energy>
4.36818203759506

> <r_psp_Lig_Strain_Coulomb>
-0.536911588653787

> <r_psp_Lig_Strain_Covalent>
3.5107300287679

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.126720453510015

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.0969737244506348

> <r_psp_Lig_Strain_vdW>
1.36461686842157

> <r_psp_Ligand_Energy>
4.81764270197255

> <r_psp_Ligand_Coulomb>
-16.7539287039753

> <r_psp_Ligand_Covalent>
24.1981638980845

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.33480852775169

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.0391538810117

> <r_psp_Ligand_vdW>
9.74736991662677

> <r_psp_Complex_Energy>
-34132.0791592519

> <r_psp_Complex_Coulomb>
-26479.4316131055

> <r_psp_Complex_Covalent>
4418.11521888015

> <r_psp_Complex_Hbond>
-550.76816814333

> <r_psp_Complex_Lipo>
-2175.91103643009

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5184.86716112297

> <r_psp_Complex_vdW>
-4062.96386534263

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-46.0139432576107

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.22495886987963

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.670563060149107

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.1783160183613

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
31.8207468450846

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.7606512861967

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.66583044880274

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.4987456732041

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.87129343191072

> <r_i_glide_lipo>
-4.53322035044193

> <r_i_glide_hbond>
-0.32

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.73260879916369

> <r_i_glide_erotb>
0.825709056322713

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
61

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   338.408

> <r_qp_dipole>
     4.083

> <r_qp_SASA>
   622.427

> <r_qp_FOSA>
   266.543

> <r_qp_FISA>
   129.459

> <r_qp_PISA>
   226.425

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1092.748

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.0152533

> <r_qp_ACxDN^.5/SA>
   0.0152628

> <r_qp_glob>
   0.8243086

> <r_qp_QPpolrz>
    36.530

> <r_qp_QPlogPC16>
    11.765

> <r_qp_QPlogPoct>
    20.477

> <r_qp_QPlogPw>
    13.072

> <r_qp_QPlogPo/w>
     2.958

> <r_qp_QPlogS>
    -4.630

> <r_qp_CIQPlogS>
    -4.731

> <r_qp_QPlogHERG>
    -5.455

> <r_qp_QPPCaco>
   586.458

> <r_qp_QPlogBB>
    -1.008

> <r_qp_QPPMDCK>
   277.870

> <r_qp_QPlogKp>
    -2.628

> <r_qp_IP(eV)>
     8.231

> <r_qp_EA(eV)>
     0.270

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.230

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    93.809

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   100.115

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0186773665871692

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,64093048
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.2723    1.6989   -0.1544 C   0  0  0  0  0  0
   -2.2197    0.7801   -0.0773 C   0  0  0  0  0  0
   -0.8538    1.1800   -0.0419 C   0  0  0  0  0  0
   -0.5591    2.5543   -0.0923 C   0  0  0  0  0  0
   -1.6044    3.4724   -0.1739 C   0  0  0  0  0  0
   -2.9305    3.0503   -0.2033 C   0  0  0  0  0  0
   -0.0554   -0.0172    0.0404 C   0  0  0  0  0  0
   -0.9419   -1.1023    0.0384 C   0  0  0  0  0  0
   -2.2236   -0.5934   -0.0157 N   0  0  0  0  0  0
   -0.6641   -2.5167    0.1873 C   0  0  0  0  0  0
   -1.6215   -3.3352   -0.2946 N   0  0  0  0  0  0
    0.3803   -2.9176    0.7031 O   0  0  0  0  0  0
   -1.5958   -4.7989   -0.2605 C   0  0  0  0  0  0
   -1.7304   -5.4250    1.1537 C   0  0  0  0  0  0
   -1.7553   -6.9664    1.1481 C   0  0  0  0  0  0
   -2.7876   -7.5314    0.1593 C   0  0  0  0  0  0
   -2.5560   -6.9842   -1.2581 C   0  0  0  0  0  0
   -2.5507   -5.4433   -1.2943 C   0  0  0  0  0  0
   -4.3058    1.3856   -0.1771 H   0  0  0  0  0  0
    0.4633    2.9017   -0.0725 H   0  0  0  0  0  0
   -1.3823    4.5288   -0.2162 H   0  0  0  0  0  0
   -3.7156    3.7896   -0.2663 H   0  0  0  0  0  0
   -3.0353   -1.1934   -0.0008 H   0  0  0  0  0  0
   -2.4691   -2.9195   -0.6512 H   0  0  0  0  0  0
   -0.5995   -5.0907   -0.6031 H   0  0  0  0  0  0
   -0.9201   -5.0868    1.8009 H   0  0  0  0  0  0
   -2.6606   -5.0763    1.6053 H   0  0  0  0  0  0
   -0.7643   -7.3407    0.8868 H   0  0  0  0  0  0
   -1.9626   -7.3367    2.1529 H   0  0  0  0  0  0
   -2.7365   -8.6209    0.1502 H   0  0  0  0  0  0
   -3.7945   -7.2751    0.4924 H   0  0  0  0  0  0
   -1.6037   -7.3580   -1.6379 H   0  0  0  0  0  0
   -3.3220   -7.3676   -1.9332 H   0  0  0  0  0  0
   -3.5680   -5.1027   -1.0940 H   0  0  0  0  0  0
   -2.2979   -5.1085   -2.3017 H   0  0  0  0  0  0
    5.0061   -0.8033   -0.4024 C   0  0  0  0  0  0
    3.6088   -0.3463   -0.0474 C   0  0  0  0  0  0
    2.3762   -0.7708   -0.5743 C   0  0  0  0  0  0
    2.1764   -1.7149   -1.5471 O   0  0  0  0  0  0
    1.4036   -0.0457    0.1040 C   0  0  0  0  0  0
    2.1231    0.7523    0.9519 N   0  0  0  0  0  0
    3.4435    0.5787    0.8718 N   0  0  0  0  0  0
    1.7129    1.4138    1.5952 H   0  0  0  0  0  0
    5.0013   -1.5622   -1.1851 H   0  0  0  0  0  0
    5.5192   -1.2370    0.4565 H   0  0  0  0  0  0
    5.6214    0.0212   -0.7638 H   0  0  0  0  0  0
    2.0009   -2.5728   -1.1532 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 46  1  0  0  0
 37 42  2  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 38 40  2  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
M  END
> <s_m_entry_id>
7324

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34135.1523992053

> <r_psp_Prime_Solv_GB>
-5191.62833741695

> <r_psp_Prime_Coulomb>
-26472.6475127403

> <r_psp_Prime_vdW>
-4067.22004149909

> <r_psp_Prime_Covalent>
4416.31129278348

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.58792121081

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.127345134016

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.538443640774

> <r_psp_Prime_Bond_SGB>
49978.965846701

> <r_psp_Prime_Angle_Covalent>
2223.32271080986

> <r_psp_Prime_Angle_SGB>
-21651.0837194143

> <r_psp_Prime_Torsion_Covalent>
1725.45013833284

> <r_psp_Prime_NB14_LJ>
4236.31065214637

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25602.5401663107

> <r_psp_Prime_NB14_SGB>
-15640.0746362703

> <r_psp_Prime_NBShort_LJ>
-7888.36911425784

> <r_psp_Prime_NBShort_Lipo>
-2173.58792121081

> <r_psp_Prime_NBShort_Elec>
-53094.8739580694

> <r_psp_Prime_NBShort_SGB>
18035.9136134482

> <r_psp_Prime_NBLong_LJ>
-415.16157938762

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.68627901838

> <r_psp_Prime_NBLong_SGB>
-1166.39809503248

> <r_psp_Prime_Self_SGB>
-34748.951346849

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
248

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKFtuSF1uMyljKFtPSF0pYzNbQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0228

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0228

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
29.476489

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,64093048-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
308

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.55548444272882

> <r_i_glide_ligand_efficiency>
-0.342219377709153

> <r_i_glide_ligand_efficiency_sa>
-1.00065552970807

> <r_i_glide_ligand_efficiency_ln>
-2.0279062001063

> <r_i_glide_gscore>
-8.55548444272882

> <r_i_glide_evdw>
-42.2334671020508

> <r_i_glide_ecoul>
-0.537655115127563

> <r_i_glide_energy>
-42.7711222171783

> <r_i_glide_einternal>
4.1782169342041

> <r_i_glide_emodel>
-60.7685592581972

> <i_i_glide_confnum>
47

> <i_i_glide_posenum>
6

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
64093048

> <s_rge_R1_s_m_title>
64093048

> <s_rge_R1_s_m_entry_id>
16200

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.150

> <s_rge_R1_s_m_smiles>
[*]c1c(O)c(C)n[nH]1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
87

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
150

> <r_rge_R1_r_sd_MW>
98.1032

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
48.91

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.1814

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1c(O)c[nH]n1

> <i_rge_R1_i_sd_canvasUID>
96

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1c(O)c[nH]n1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
b04b2da89de0dd4a3bc77462100d38329d161d2a1e368085c82b8c73

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-44.4242710637554

> <r_psp_MMGBSA_dG_Bind_Coulomb>
4.39193752870779

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.13035186484103

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0297400508354713

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.9187001994301

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
24.6894548297223

> <r_psp_MMGBSA_dG_Bind_vdW>
-55.687575036683

> <r_psp_Lig_Strain_Energy>
7.94284678530266

> <r_psp_Lig_Strain_Coulomb>
8.60782233365991

> <r_psp_Lig_Strain_Covalent>
4.13055273295508

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0744152836029643

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-3.09058013996847

> <r_psp_Lig_Strain_vdW>
-1.77936342494677

> <r_psp_Ligand_Energy>
4.52291259230307

> <r_psp_Ligand_Coulomb>
-18.1236363260284

> <r_psp_Ligand_Covalent>
21.7744150972252

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.14458867390162

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.76601188407969

> <r_psp_Ligand_vdW>
11.7827343790875

> <r_psp_Complex_Energy>
-34135.1523992053

> <r_psp_Complex_Coulomb>
-26472.6475127403

> <r_psp_Complex_Covalent>
4416.31129278348

> <r_psp_Complex_Hbond>
-550.127345134016

> <r_psp_Complex_Lipo>
-2173.58792121081

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5191.62833741695

> <r_psp_Complex_vdW>
-4067.22004149909

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-52.3671178490113

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.21588480499122

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0297400508352439

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.9931154830279

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
27.7800349696927

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-53.9082116117411

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.77697084255022

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.66545626382533

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.5298835300855

> <r_i_glide_lipo>
-5.0293383484094

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.99439171700591

> <r_i_glide_erotb>
0.660567245058171

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
975

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   338.408

> <r_qp_dipole>
     9.562

> <r_qp_SASA>
   641.376

> <r_qp_FOSA>
   326.422

> <r_qp_FISA>
   126.406

> <r_qp_PISA>
   188.548

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1107.963

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     4.250

> <r_qp_dip^2/V>
   0.0825268

> <r_qp_ACxDN^.5/SA>
   0.0132527

> <r_qp_glob>
   0.8073633

> <r_qp_QPpolrz>
    38.061

> <r_qp_QPlogPC16>
    11.617

> <r_qp_QPlogPoct>
    21.595

> <r_qp_QPlogPw>
    12.788

> <r_qp_QPlogPo/w>
     3.188

> <r_qp_QPlogS>
    -5.376

> <r_qp_CIQPlogS>
    -4.890

> <r_qp_QPlogHERG>
    -5.548

> <r_qp_QPPCaco>
   626.887

> <r_qp_QPlogBB>
    -0.910

> <r_qp_QPPMDCK>
   298.631

> <r_qp_QPlogKp>
    -2.897

> <r_qp_IP(eV)>
     8.460

> <r_qp_EA(eV)>
     0.741

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.406

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    95.676

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    96.148

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00180540188235253

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,64093050
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
   -3.2889   -1.6945    0.1360 C   0  0  0  0  0  0
   -2.2276   -0.7849    0.0712 C   0  0  0  0  0  0
   -0.8643   -1.1955    0.0453 C   0  0  0  0  0  0
   -0.5835   -2.5732    0.1009 C   0  0  0  0  0  0
   -1.6375   -3.4822    0.1680 C   0  0  0  0  0  0
   -2.9598   -3.0488    0.1830 C   0  0  0  0  0  0
   -0.0593    0.0010   -0.0317 C   0  0  0  0  0  0
   -0.9384    1.0938   -0.0200 C   0  0  0  0  0  0
   -2.2224    0.5891    0.0183 N   0  0  0  0  0  0
   -0.6552    2.5100   -0.1482 C   0  0  0  0  0  0
   -1.6302    3.3255    0.3029 N   0  0  0  0  0  0
    0.4066    2.9156   -0.6229 O   0  0  0  0  0  0
   -1.6061    4.7893    0.2751 C   0  0  0  0  0  0
   -1.6840    5.4197   -1.1415 C   0  0  0  0  0  0
   -1.7125    6.9608   -1.1319 C   0  0  0  0  0  0
   -2.7896    7.5187   -0.1882 C   0  0  0  0  0  0
   -2.6192    6.9682    1.2367 C   0  0  0  0  0  0
   -2.6058    5.4272    1.2701 C   0  0  0  0  0  0
   -4.3195   -1.3720    0.1507 H   0  0  0  0  0  0
    0.4352   -2.9313    0.0914 H   0  0  0  0  0  0
   -1.4249   -4.5405    0.2090 H   0  0  0  0  0  0
   -3.7519   -3.7815    0.2338 H   0  0  0  0  0  0
   -3.0311    1.1932    0.0018 H   0  0  0  0  0  0
   -2.4918    2.9075    0.6211 H   0  0  0  0  0  0
   -0.6258    5.0822    0.6601 H   0  0  0  0  0  0
   -0.8471    5.0859   -1.7560 H   0  0  0  0  0  0
   -2.5941    5.0705   -1.6319 H   0  0  0  0  0  0
   -0.7349    7.3373   -0.8265 H   0  0  0  0  0  0
   -1.8762    7.3339   -2.1436 H   0  0  0  0  0  0
   -2.7435    8.6083   -0.1737 H   0  0  0  0  0  0
   -3.7797    7.2596   -0.5667 H   0  0  0  0  0  0
   -1.6880    7.3469    1.6614 H   0  0  0  0  0  0
   -3.4179    7.3449    1.8769 H   0  0  0  0  0  0
   -3.6121    5.0817    1.0278 H   0  0  0  0  0  0
   -2.3921    5.0919    2.2862 H   0  0  0  0  0  0
    4.5966   -1.0133   -1.5161 C   0  0  0  0  0  0
    3.4648   -0.4546   -0.7840 N   0  0  0  0  0  0
    3.6231    0.4895    0.2938 C   0  0  0  0  0  0
    2.2129    0.7552    0.6905 C   0  0  0  0  0  0
    1.4039    0.0220   -0.0892 C   0  0  0  0  0  0
    2.1744   -0.7531   -1.0469 C   0  0  0  0  0  0
    1.7560   -1.5171   -1.9184 O   0  0  0  0  0  0
    4.2872   -1.7159   -2.2913 H   0  0  0  0  0  0
    5.2616   -1.5388   -0.8304 H   0  0  0  0  0  0
    5.1642   -0.2136   -1.9923 H   0  0  0  0  0  0
    4.2188    0.0699    1.1050 H   0  0  0  0  0  0
    1.9333    1.4345    1.4823 H   0  0  0  0  0  0
    4.1434    1.3881   -0.0397 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 41  1  0  0  0
 38 46  1  0  0  0
 38 48  1  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 41 42  2  0  0  0
M  END
> <s_m_entry_id>
7516

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34115.913713269

> <r_psp_Prime_Solv_GB>
-5185.1267234462

> <r_psp_Prime_Coulomb>
-26460.0671684235

> <r_psp_Prime_vdW>
-4063.24765507429

> <r_psp_Prime_Covalent>
4413.44104667956

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2174.34136843473

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.319310582336

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.590219837825

> <r_psp_Prime_Bond_SGB>
49975.7664678271

> <r_psp_Prime_Angle_Covalent>
2223.99828747237

> <r_psp_Prime_Angle_SGB>
-21651.5265704903

> <r_psp_Prime_Torsion_Covalent>
1721.85253936937

> <r_psp_Prime_NB14_LJ>
4237.49896888348

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25616.7188334434

> <r_psp_Prime_NB14_SGB>
-15636.0881833739

> <r_psp_Prime_NBShort_LJ>
-7885.62621051992

> <r_psp_Prime_NBShort_Lipo>
-2174.34136843473

> <r_psp_Prime_NBShort_Elec>
-53093.3085164345

> <r_psp_Prime_NBShort_SGB>
18030.41374955

> <r_psp_Prime_NBLong_LJ>
-415.120413437851

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.52251456764

> <r_psp_Prime_NBLong_SGB>
-1159.78623768478

> <r_psp_Prime_Self_SGB>
-34743.9059492743

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
440

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKEMoQzM9Tyk9W0NIXVtDSDJdTjNbQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
27.770258

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,64093050-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
314

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-9.09524299369351

> <r_i_glide_ligand_efficiency>
-0.36380971974774

> <r_i_glide_ligand_efficiency_sa>
-1.06378607273525

> <r_i_glide_ligand_efficiency_ln>
-2.15584515194344

> <r_i_glide_gscore>
-9.09524299369351

> <r_i_glide_evdw>
-44.534294128418

> <r_i_glide_ecoul>
-1.87626802921295

> <r_i_glide_energy>
-46.4105621576309

> <r_i_glide_einternal>
3.64595913887024

> <r_i_glide_emodel>
-66.0907571395214

> <i_i_glide_confnum>
10

> <i_i_glide_posenum>
305

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
64093050

> <s_rge_R1_s_m_title>
64093050

> <s_rge_R1_s_m_entry_id>
16205

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.151

> <s_rge_R1_s_m_smiles>
[*]c1c(O)n(C)cc1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
88

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
151

> <r_rge_R1_r_sd_MW>
97.1152

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
25.16

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.0394

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cn1cccc1O

> <i_rge_R1_i_sd_canvasUID>
97

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cn1cccc1O

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
1b57dac330b465f238104e069bd30b299daa71b54eff10475fca0148

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-41.6438546156496

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.62618345121155

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.22812481161418

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.221705499155064

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.2571656875543

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
32.8075454680493

> <r_psp_MMGBSA_dG_Bind_vdW>
-51.5744702572965

> <r_psp_Lig_Strain_Energy>
5.68190013013788

> <r_psp_Lig_Strain_Coulomb>
4.07376548404093

> <r_psp_Lig_Strain_Covalent>
5.22832567972964

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0389901052527402

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-2.63910512549162

> <r_psp_Lig_Strain_vdW>
-1.0200760133938

> <r_psp_Ligand_Energy>
20.9811820804243

> <r_psp_Ligand_Coulomb>
4.47482897074683

> <r_psp_Ligand_Covalent>
17.8063960465394

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.55957040969967

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.3824885516586

> <r_psp_Ligand_vdW>
11.6420160244963

> <r_psp_Complex_Energy>
-34115.913713269

> <r_psp_Complex_Coulomb>
-26460.0671684235

> <r_psp_Complex_Covalent>
4413.44104667956

> <r_psp_Complex_Hbond>
-550.319310582336

> <r_psp_Complex_Lipo>
-2174.34136843473

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5185.1267234462

> <r_psp_Complex_vdW>
-4063.24765507429

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-47.3257547457397

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-9.69994893529292

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.00020086811400688

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.221705499154837

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.296155792802

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
35.4466505935425

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.5543942439076

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.66575418462598

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.49863127693898

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.87084150952715

> <r_i_glide_lipo>
-4.20280798402477

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-3.04827819271111

> <r_i_glide_erotb>
0.663998093845211

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
229

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   337.421

> <r_qp_dipole>
     7.134

> <r_qp_SASA>
   654.463

> <r_qp_FOSA>
   375.079

> <r_qp_FISA>
    81.425

> <r_qp_PISA>
   197.958

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1132.888

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0449245

> <r_qp_ACxDN^.5/SA>
   0.0118848

> <r_qp_glob>
   0.8030417

> <r_qp_QPpolrz>
    39.790

> <r_qp_QPlogPC16>
    11.158

> <r_qp_QPlogPoct>
    19.266

> <r_qp_QPlogPw>
    11.100

> <r_qp_QPlogPo/w>
     3.603

> <r_qp_QPlogS>
    -5.799

> <r_qp_CIQPlogS>
    -4.586

> <r_qp_QPlogHERG>
    -5.663

> <r_qp_QPPCaco>
  1673.963

> <r_qp_QPlogBB>
    -0.399

> <r_qp_QPPMDCK>
   863.362

> <r_qp_QPlogKp>
    -2.131

> <r_qp_IP(eV)>
     8.245

> <r_qp_EA(eV)>
     0.468

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.496

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    76.593

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
7

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00396914283235722

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,64093050
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
   -3.4889    1.4236   -0.0633 C   0  0  0  0  0  0
   -2.3332    0.6351   -0.0497 C   0  0  0  0  0  0
   -1.0250    1.1988   -0.0415 C   0  0  0  0  0  0
   -0.8946    2.5980   -0.0377 C   0  0  0  0  0  0
   -2.0445    3.3853   -0.0518 C   0  0  0  0  0  0
   -3.3114    2.8075   -0.0652 C   0  0  0  0  0  0
   -0.0974    0.0988   -0.0365 C   0  0  0  0  0  0
   -0.8390   -1.0839   -0.0174 C   0  0  0  0  0  0
   -2.1713   -0.7336   -0.0368 N   0  0  0  0  0  0
   -0.4058   -2.4632   -0.0080 C   0  0  0  0  0  0
    0.9296   -2.6303    0.0258 N   0  0  0  0  0  0
   -1.2144   -3.3938   -0.0260 O   0  0  0  0  0  0
    1.6454   -3.9054    0.0044 C   0  0  0  0  0  0
    1.5544   -4.6822   -1.3362 C   0  0  0  0  0  0
    2.3708   -5.9896   -1.3505 C   0  0  0  0  0  0
    3.8247   -5.7752   -0.9002 C   0  0  0  0  0  0
    3.8857   -5.1077    0.4830 C   0  0  0  0  0  0
    3.0975   -3.7841    0.5267 C   0  0  0  0  0  0
   -4.4778    0.9895   -0.0698 H   0  0  0  0  0  0
    0.0813    3.0608   -0.0288 H   0  0  0  0  0  0
   -1.9523    4.4616   -0.0523 H   0  0  0  0  0  0
   -4.1804    3.4490   -0.0747 H   0  0  0  0  0  0
   -2.9020   -1.4309   -0.0361 H   0  0  0  0  0  0
    1.5046   -1.8013   -0.0282 H   0  0  0  0  0  0
    1.1490   -4.5447    0.7391 H   0  0  0  0  0  0
    0.5150   -4.9103   -1.5762 H   0  0  0  0  0  0
    1.9305   -4.0440   -2.1375 H   0  0  0  0  0  0
    1.8939   -6.7188   -0.6938 H   0  0  0  0  0  0
    2.3529   -6.4260   -2.3499 H   0  0  0  0  0  0
    4.3507   -6.7302   -0.8749 H   0  0  0  0  0  0
    4.3488   -5.1567   -1.6306 H   0  0  0  0  0  0
    3.4845   -5.7919    1.2324 H   0  0  0  0  0  0
    4.9248   -4.9292    0.7623 H   0  0  0  0  0  0
    3.6326   -3.0591   -0.0889 H   0  0  0  0  0  0
    3.1007   -3.3960    1.5465 H   0  0  0  0  0  0
    4.1866    0.5232    0.0689 C   0  0  0  0  0  0
    3.3052    0.9434   -1.0076 N   0  0  0  0  0  0
    3.6893    1.5863   -2.1619 C   0  0  0  0  0  0
    2.5681    1.8333   -2.9365 C   0  0  0  0  0  0
    1.4668    1.3382   -2.2365 C   0  0  0  0  0  0
    1.9352    0.7995   -1.0386 C   0  0  0  0  0  0
    1.2700    0.1889   -0.0053 O   0  0  0  0  0  0
    5.1621    0.9992   -0.0367 H   0  0  0  0  0  0
    4.3176   -0.5580    0.0191 H   0  0  0  0  0  0
    3.7518    0.7971    1.0308 H   0  0  0  0  0  0
    4.7313    1.8102   -2.3381 H   0  0  0  0  0  0
    2.5495    2.3176   -3.9018 H   0  0  0  0  0  0
    0.4392    1.3699   -2.5673 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 46  1  0  0  0
 39 40  1  0  0  0
 39 47  1  0  0  0
 40 41  2  0  0  0
 40 48  1  0  0  0
 41 42  1  0  0  0
M  END
> <s_m_entry_id>
7939

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34120.0993907123

> <r_psp_Prime_Solv_GB>
-5188.15644011736

> <r_psp_Prime_Coulomb>
-26473.271524487

> <r_psp_Prime_vdW>
-4061.7046474748

> <r_psp_Prime_Covalent>
4424.072014715

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2174.63385034978

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.152409010845

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.77885731643

> <r_psp_Prime_Bond_SGB>
49972.4391859665

> <r_psp_Prime_Angle_Covalent>
2224.63732050298

> <r_psp_Prime_Angle_SGB>
-21651.022031004

> <r_psp_Prime_Torsion_Covalent>
1732.65583689559

> <r_psp_Prime_NB14_LJ>
4237.24044992494

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25565.4239775103

> <r_psp_Prime_NB14_SGB>
-15625.6343971383

> <r_psp_Prime_NBShort_LJ>
-7883.9563499056

> <r_psp_Prime_NBShort_Lipo>
-2174.63385034978

> <r_psp_Prime_NBShort_Elec>
-53056.4382710414

> <r_psp_Prime_NBShort_SGB>
18024.3885896131

> <r_psp_Prime_NBLong_LJ>
-414.988747494144

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.74276904411

> <r_psp_Prime_NBLong_SGB>
-1164.05121067861

> <r_psp_Prime_Self_SGB>
-34744.2765768759

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
863

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11uMVtjSF1bY0hdW2NIXWMxT2MoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
33.428919

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,64093050-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
315

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.37568490447839

> <r_i_glide_ligand_efficiency>
-0.335027396179136

> <r_i_glide_ligand_efficiency_sa>
-0.979626048163964

> <r_i_glide_ligand_efficiency_ln>
-1.98528832138359

> <r_i_glide_gscore>
-8.37568490447839

> <r_i_glide_evdw>
-40.7460556030273

> <r_i_glide_ecoul>
-1.05004489421844

> <r_i_glide_energy>
-41.7961004972458

> <r_i_glide_einternal>
3.2227189540863

> <r_i_glide_emodel>
-59.2288413158269

> <i_i_glide_confnum>
26

> <i_i_glide_posenum>
62

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
64093050

> <s_rge_R1_s_m_title>
64093050

> <s_rge_R1_s_m_entry_id>
16206

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.151

> <s_rge_R1_s_m_smiles>
[*]Oc1cccn1C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
88

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
151

> <r_rge_R1_r_sd_MW>
97.1152

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
25.16

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.0394

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cn1cccc1O

> <i_rge_R1_i_sd_canvasUID>
97

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cn1cccc1O

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
70ba611ded20a9eaa07b15c545d1aab42ada7c5971c76bb8d2bfccc7

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-42.5832600869107

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-7.48525645566042

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.02178356902823

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0548039276644658

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.5999462314317

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
31.1951708682027

> <r_psp_MMGBSA_dG_Bind_vdW>
-49.6602079093032

> <r_psp_Lig_Strain_Energy>
6.34614214297861

> <r_psp_Lig_Strain_Coulomb>
0.321518537262136

> <r_psp_Lig_Strain_Covalent>
6.02198443714202

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.109332021637858

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.27854575354371

> <r_psp_Lig_Strain_vdW>
-0.166574563331363

> <r_psp_Ligand_Energy>
17.7349101083585

> <r_psp_Ligand_Coulomb>
-6.87045408834896

> <r_psp_Ligand_Covalent>
27.6437053245595

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.50927178087123

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.7998306229692

> <r_psp_Ligand_vdW>
11.2707612759884

> <r_psp_Complex_Energy>
-34120.0993907123

> <r_psp_Complex_Coulomb>
-26473.271524487

> <r_psp_Complex_Covalent>
4424.072014715

> <r_psp_Complex_Hbond>
-550.152409010845

> <r_psp_Complex_Lipo>
-2174.63385034978

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.15644011736

> <r_psp_Complex_vdW>
-4061.7046474748

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.9294022298345

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-7.80677499296144

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0548039276642385

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.4906142097889

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
30.9166251146607

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.4936333459764

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.70333040347643

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.55499560521464

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.0935087579263

> <r_i_glide_lipo>
-4.78503893227888

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.22583407522189

> <r_i_glide_erotb>
0.829997617306513

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1274

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   337.421

> <r_qp_dipole>
     3.581

> <r_qp_SASA>
   625.922

> <r_qp_FOSA>
   279.733

> <r_qp_FISA>
    64.880

> <r_qp_PISA>
   281.309

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1116.597

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0114856

> <r_qp_ACxDN^.5/SA>
   0.0067782

> <r_qp_glob>
   0.8315906

> <r_qp_QPpolrz>
    38.650

> <r_qp_QPlogPC16>
    11.477

> <r_qp_QPlogPoct>
    17.151

> <r_qp_QPlogPw>
     8.582

> <r_qp_QPlogPo/w>
     4.700

> <r_qp_QPlogS>
    -5.731

> <r_qp_CIQPlogS>
    -5.553

> <r_qp_QPlogHERG>
    -5.599

> <r_qp_QPPCaco>
  2402.382

> <r_qp_QPlogBB>
    -0.303

> <r_qp_QPPMDCK>
  1275.790

> <r_qp_QPlogKp>
    -1.340

> <r_qp_IP(eV)>
     8.314

> <r_qp_EA(eV)>
     0.544

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.811

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    58.401

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0286532557152699

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,64093050
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
   -3.2776   -1.7040    0.1143 C   0  0  0  0  0  0
   -2.2197   -0.7895    0.0619 C   0  0  0  0  0  0
   -0.8544   -1.1955    0.0510 C   0  0  0  0  0  0
   -0.5675   -2.5715    0.1084 C   0  0  0  0  0  0
   -1.6187   -3.4848    0.1642 C   0  0  0  0  0  0
   -2.9430   -3.0570    0.1643 C   0  0  0  0  0  0
   -0.0563    0.0026   -0.0186 C   0  0  0  0  0  0
   -0.9360    1.0936   -0.0177 C   0  0  0  0  0  0
   -2.2189    0.5853    0.0091 N   0  0  0  0  0  0
   -0.6518    2.5090   -0.1463 C   0  0  0  0  0  0
   -1.6269    3.3253    0.3028 N   0  0  0  0  0  0
    0.4109    2.9125   -0.6206 O   0  0  0  0  0  0
   -1.6016    4.7892    0.2718 C   0  0  0  0  0  0
   -1.6886    5.4154   -1.1461 C   0  0  0  0  0  0
   -1.7165    6.9567   -1.1414 C   0  0  0  0  0  0
   -2.7847    7.5189   -0.1894 C   0  0  0  0  0  0
   -2.6028    6.9720    1.2356 C   0  0  0  0  0  0
   -2.5943    5.4309    1.2719 C   0  0  0  0  0  0
   -4.3101   -1.3867    0.1180 H   0  0  0  0  0  0
    0.4519   -2.9263    0.1145 H   0  0  0  0  0  0
   -1.4025   -4.5423    0.2085 H   0  0  0  0  0  0
   -3.7328   -3.7931    0.2062 H   0  0  0  0  0  0
   -3.0293    1.1870   -0.0159 H   0  0  0  0  0  0
   -2.4871    2.9084    0.6262 H   0  0  0  0  0  0
   -0.6184    5.0829    0.6490 H   0  0  0  0  0  0
   -0.8564    5.0782   -1.7654 H   0  0  0  0  0  0
   -2.6024    5.0652   -1.6289 H   0  0  0  0  0  0
   -0.7360    7.3338   -0.8460 H   0  0  0  0  0  0
   -1.8895    7.3266   -2.1529 H   0  0  0  0  0  0
   -2.7367    8.6086   -0.1788 H   0  0  0  0  0  0
   -3.7786    7.2601   -0.5582 H   0  0  0  0  0  0
   -1.6660    7.3483    1.6501 H   0  0  0  0  0  0
   -3.3939    7.3527    1.8831 H   0  0  0  0  0  0
   -3.6031    5.0877    1.0360 H   0  0  0  0  0  0
   -2.3757    5.0963    2.2872 H   0  0  0  0  0  0
    4.7085   -0.8871   -1.4120 C   0  0  0  0  0  0
    3.5352   -0.3766   -0.7106 N   0  0  0  0  0  0
    2.1926   -0.7682   -1.0542 C   0  0  0  0  0  0
    1.4005    0.0126   -0.0635 C   0  0  0  0  0  0
    2.2188    0.7444    0.7079 C   0  0  0  0  0  0
    3.5906    0.5020    0.3144 C   0  0  0  0  0  0
    4.6016    0.9994    0.8101 O   0  0  0  0  0  0
    5.6411   -0.4818   -1.0164 H   0  0  0  0  0  0
    4.6512   -0.6313   -2.4703 H   0  0  0  0  0  0
    4.7498   -1.9734   -1.3283 H   0  0  0  0  0  0
    1.9667   -0.5061   -2.0884 H   0  0  0  0  0  0
    1.9158    1.4165    1.4972 H   0  0  0  0  0  0
    2.0792   -1.8474   -0.9535 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 41  1  0  0  0
 38 46  1  0  0  0
 38 48  1  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 40 41  1  0  0  0
 40 47  1  0  0  0
 41 42  2  0  0  0
M  END
> <s_m_entry_id>
7462

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34143.3000273857

> <r_psp_Prime_Solv_GB>
-5191.39763132354

> <r_psp_Prime_Coulomb>
-26475.8267853607

> <r_psp_Prime_vdW>
-4063.53716090417

> <r_psp_Prime_Covalent>
4410.06233953359

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.24962910515

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.098626238241

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.57387255055

> <r_psp_Prime_Bond_SGB>
49981.1717010736

> <r_psp_Prime_Angle_Covalent>
2225.28427265785

> <r_psp_Prime_Angle_SGB>
-21659.5163082411

> <r_psp_Prime_Torsion_Covalent>
1717.20419432518

> <r_psp_Prime_NB14_LJ>
4236.42633298835

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25564.4459903488

> <r_psp_Prime_NB14_SGB>
-15625.003008917

> <r_psp_Prime_NBShort_LJ>
-7884.79785671641

> <r_psp_Prime_NBShort_Lipo>
-2176.24962910515

> <r_psp_Prime_NBShort_Elec>
-53058.287766346

> <r_psp_Prime_NBShort_SGB>
18027.1504249562

> <r_psp_Prime_NBLong_LJ>
-415.165637176116

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.01499063653

> <r_psp_Prime_NBLong_SGB>
-1167.87397997104

> <r_psp_Prime_Self_SGB>
-34747.3264602242

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
386

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKEMoPVtDSF1DMz1PKVtDSDJdTjNbQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
22.66876

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,64093050-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
313

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-9.47221210490311

> <r_i_glide_ligand_efficiency>
-0.378888484196124

> <r_i_glide_ligand_efficiency_sa>
-1.10787664740535

> <r_i_glide_ligand_efficiency_ln>
-2.24519812815278

> <r_i_glide_gscore>
-9.47221210490311

> <r_i_glide_evdw>
-43.7233505249023

> <r_i_glide_ecoul>
-0.280707865953445

> <r_i_glide_energy>
-44.0040583908558

> <r_i_glide_einternal>
7.63226890563965

> <r_i_glide_emodel>
-62.4961676560941

> <i_i_glide_confnum>
5

> <i_i_glide_posenum>
196

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
64093050

> <s_rge_R1_s_m_title>
64093050

> <s_rge_R1_s_m_entry_id>
16204

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.151

> <s_rge_R1_s_m_smiles>
[*]c1cc(O)n(C)c1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
88

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
151

> <r_rge_R1_r_sd_MW>
97.1152

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
25.16

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.0394

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cn1cccc1O

> <i_rge_R1_i_sd_canvasUID>
97

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cn1cccc1O

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
7d29d1e23dca41b926092d9730aa589500add8512b470267a4e5bcbb

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-43.3602569865252

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-1.56596803921639

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.5710232301135

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00102115505956135

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.9325566081598

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.3069743485212

> <r_psp_MMGBSA_dG_Bind_vdW>
-51.7387087626294

> <r_psp_Lig_Strain_Energy>
6.60694246631797

> <r_psp_Lig_Strain_Coulomb>
3.95623164568136

> <r_psp_Lig_Strain_Covalent>
5.57122409822526

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.151485364479132

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.70213582038465

> <r_psp_Lig_Strain_vdW>
-1.36986282168317

> <r_psp_Ligand_Energy>
-4.6887296654092

> <r_psp_Ligand_Coulomb>
-15.3450033784471

> <r_psp_Ligand_Covalent>
14.0847904820666

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.79244015950545

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-13.152825309475

> <r_psp_Ligand_vdW>
11.5167486999518

> <r_psp_Complex_Energy>
-34143.3000273857

> <r_psp_Complex_Coulomb>
-26475.8267853607

> <r_psp_Complex_Covalent>
4410.06233953359

> <r_psp_Complex_Hbond>
-550.098626238241

> <r_psp_Complex_Lipo>
-2176.24962910515

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5191.39763132354

> <r_psp_Complex_vdW>
-4063.53716090417

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.9671994527889

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.52219968493591

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00102115505933398

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.0840419726342

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
30.0091101689077

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.3688459409509

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.73441027946101

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.60161541919151

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.277680307853

> <r_i_glide_lipo>
-5.08563608833736

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.82230040427282

> <r_i_glide_erotb>
0.663998093845211

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
62

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   337.421

> <r_qp_dipole>
    10.535

> <r_qp_SASA>
   653.126

> <r_qp_FOSA>
   352.476

> <r_qp_FISA>
   102.286

> <r_qp_PISA>
   198.364

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1132.403

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0980149

> <r_qp_ACxDN^.5/SA>
   0.0119091

> <r_qp_glob>
   0.8044550

> <r_qp_QPpolrz>
    39.775

> <r_qp_QPlogPC16>
    11.302

> <r_qp_QPlogPoct>
    20.098

> <r_qp_QPlogPw>
    11.242

> <r_qp_QPlogPo/w>
     3.457

> <r_qp_QPlogS>
    -5.776

> <r_qp_CIQPlogS>
    -4.586

> <r_qp_QPlogHERG>
    -5.642

> <r_qp_QPPCaco>
  1061.505

> <r_qp_QPlogBB>
    -0.611

> <r_qp_QPPMDCK>
   527.678

> <r_qp_QPlogKp>
    -2.514

> <r_qp_IP(eV)>
     8.607

> <r_qp_EA(eV)>
     0.781

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.496

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    80.409

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
7

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00173203100607681

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,68830724
                    3D
 Structure written by MMmdl.
 45 48  0  0  1  0            999 V2000
   -3.2988    1.7317    0.3181 C   0  0  0  0  0  0
   -2.2444    0.8187    0.2036 C   0  0  0  0  0  0
   -0.8806    1.2243    0.1576 C   0  0  0  0  0  0
   -0.5893    2.5976    0.2385 C   0  0  0  0  0  0
   -1.6363    3.5101    0.3546 C   0  0  0  0  0  0
   -2.9605    3.0828    0.3927 C   0  0  0  0  0  0
   -0.0800    0.0324    0.0325 C   0  0  0  0  0  0
   -0.9619   -1.0568    0.0312 C   0  0  0  0  0  0
   -2.2447   -0.5533    0.1120 N   0  0  0  0  0  0
   -0.6758   -2.4687   -0.1338 C   0  0  0  0  0  0
   -1.6517   -3.2989    0.2876 N   0  0  0  0  0  0
    0.3932   -2.8583   -0.6060 O   0  0  0  0  0  0
   -1.6152   -4.7619    0.2358 C   0  0  0  0  0  0
   -2.6254   -5.4242    1.2039 C   0  0  0  0  0  0
   -2.6146   -6.9646    1.1523 C   0  0  0  0  0  0
   -2.7554   -7.4992   -0.2820 C   0  0  0  0  0  0
   -1.6707   -6.9149   -1.2014 C   0  0  0  0  0  0
   -1.6611   -5.3733   -1.1906 C   0  0  0  0  0  0
   -4.3308    1.4143    0.3499 H   0  0  0  0  0  0
    0.4322    2.9471    0.2115 H   0  0  0  0  0  0
   -1.4171    4.5661    0.4164 H   0  0  0  0  0  0
   -3.7467    3.8181    0.4838 H   0  0  0  0  0  0
   -3.0545   -1.1561    0.0991 H   0  0  0  0  0  0
   -2.5203   -2.8928    0.6021 H   0  0  0  0  0  0
   -0.6389   -5.0511    0.6338 H   0  0  0  0  0  0
   -2.4360   -5.0972    2.2274 H   0  0  0  0  0  0
   -3.6317   -5.0893    0.9465 H   0  0  0  0  0  0
   -1.6831   -7.3331    1.5852 H   0  0  0  0  0  0
   -3.4157   -7.3618    1.7767 H   0  0  0  0  0  0
   -2.6949   -8.5882   -0.2808 H   0  0  0  0  0  0
   -3.7427   -7.2483   -0.6729 H   0  0  0  0  0  0
   -0.6936   -7.2830   -0.8845 H   0  0  0  0  0  0
   -1.8131   -7.2774   -2.2202 H   0  0  0  0  0  0
   -2.5663   -5.0280   -1.6926 H   0  0  0  0  0  0
   -0.8174   -5.0212   -1.7855 H   0  0  0  0  0  0
    1.7466    1.5680   -2.1624 C   0  0  0  0  0  0
    2.1499    0.6852   -1.0022 C   0  0  0  0  0  0
    1.3799    0.0086   -0.0558 C   0  0  0  0  0  0
    2.2029   -0.7044    0.8233 C   0  0  0  0  0  0
    3.5026   -0.6564    0.6718 N   0  0  0  0  0  0
    3.8229    0.3452   -0.6665 S   0  0  0  0  0  0
    0.6719    1.5480   -2.3430 H   0  0  0  0  0  0
    2.2265    1.2574   -3.0906 H   0  0  0  0  0  0
    2.0228    2.6080   -1.9883 H   0  0  0  0  0  0
    1.8228   -1.3037    1.6378 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 41  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 39 45  1  0  0  0
 40 41  1  0  0  0
M  END
> <s_m_entry_id>
7832

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34115.2053557926

> <r_psp_Prime_Solv_GB>
-5191.04223748276

> <r_psp_Prime_Coulomb>
-26465.1923093053

> <r_psp_Prime_vdW>
-4057.75250013398

> <r_psp_Prime_Covalent>
4420.16777010425

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.03551848902

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.098026498234

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.450740728227

> <r_psp_Prime_Bond_SGB>
49970.5196428155

> <r_psp_Prime_Angle_Covalent>
2226.39199980138

> <r_psp_Prime_Angle_SGB>
-21649.558951467

> <r_psp_Prime_Torsion_Covalent>
1726.32502957464

> <r_psp_Prime_NB14_LJ>
4238.75399403049

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25587.8982406654

> <r_psp_Prime_NB14_SGB>
-15632.9437634358

> <r_psp_Prime_NBShort_LJ>
-7881.60010733225

> <r_psp_Prime_NBShort_Lipo>
-2175.03551848902

> <r_psp_Prime_NBShort_Elec>
-53071.2097810898

> <r_psp_Prime_NBShort_SGB>
18027.1772482655

> <r_psp_Prime_NBLong_LJ>
-414.906386832225

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.11923111914

> <r_psp_Prime_NBLong_SGB>
-1165.44918845492

> <r_psp_Prime_Self_SGB>
-34740.7872252061

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
756

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKGMzW0NIM10pW2NIXW5zMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.892771

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,68830724-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1488

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.14087696337637

> <r_i_glide_ligand_efficiency>
-0.339203206807349

> <r_i_glide_ligand_efficiency_sa>
-0.978431357493085

> <r_i_glide_ligand_efficiency_ln>
-1.94848541783829

> <r_i_glide_gscore>
-8.14087696337637

> <r_i_glide_evdw>
-42.1051063537598

> <r_i_glide_ecoul>
-0.843769073486328

> <r_i_glide_energy>
-42.9488754272461

> <r_i_glide_einternal>
2.10711550712585

> <r_i_glide_emodel>
-59.6352265178339

> <i_i_glide_confnum>
69

> <i_i_glide_posenum>
83

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
68830724

> <s_rge_R1_s_m_title>
68830724

> <s_rge_R1_s_m_entry_id>
17212

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.629

> <s_rge_R1_s_m_smiles>
[*]c1c(C)snc1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
503

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
629

> <r_rge_R1_r_sd_MW>
99.1542

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
41.13

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.9426

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1ccns1

> <i_rge_R1_i_sd_canvasUID>
570

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1ccns1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
edf7b94933344867654f6ea3cb510e69b843d0e647a5fd1ccd836d44

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-44.1232227144428

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.96277024177834

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.7949096684315

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.000421415053210694

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.7209258815251

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
24.9009637608679

> <r_psp_MMGBSA_dG_Bind_vdW>
-44.1349786052933

> <r_psp_Lig_Strain_Energy>
6.17789231486528

> <r_psp_Lig_Strain_Coulomb>
0.309762006433324

> <r_psp_Lig_Strain_Covalent>
2.79511053654342

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.177603266046801

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.352652749159645

> <r_psp_Lig_Strain_vdW>
2.54276375668207

> <r_psp_Ligand_Energy>
24.1689076556714

> <r_psp_Ligand_Coulomb>
-1.31372512047056

> <r_psp_Ligand_Covalent>
26.9663346144042

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.78996027001791

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.39142088104292

> <r_psp_Ligand_vdW>
9.69767931279863

> <r_psp_Complex_Energy>
-34115.2053557926

> <r_psp_Complex_Coulomb>
-26465.1923093053

> <r_psp_Complex_Covalent>
4420.16777010425

> <r_psp_Complex_Hbond>
-550.098026498234

> <r_psp_Complex_Lipo>
-2175.03551848902

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5191.04223748276

> <r_psp_Complex_vdW>
-4057.75250013398

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.3011150292587

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.27253224825108

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00042141505298332

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.8985291475669

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
24.5483110117102

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.6777423619797

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.83846761310178

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.75770141965268

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.5607118783264

> <r_i_glide_lipo>
-4.42628258361548

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.13971752037218

> <r_i_glide_erotb>
0.656943819322224

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1682

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   339.454

> <r_qp_dipole>
     9.570

> <r_qp_SASA>
   634.220

> <r_qp_FOSA>
   310.481

> <r_qp_FISA>
    81.096

> <r_qp_PISA>
   191.695

> <r_qp_WPSA>
    50.948

> <r_qp_volume>
  1100.684

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0832046

> <r_qp_ACxDN^.5/SA>
   0.0078045

> <r_qp_glob>
   0.8128932

> <r_qp_QPpolrz>
    38.442

> <r_qp_QPlogPC16>
    11.154

> <r_qp_QPlogPoct>
    18.511

> <r_qp_QPlogPw>
     9.054

> <r_qp_QPlogPo/w>
     4.375

> <r_qp_QPlogS>
    -6.276

> <r_qp_CIQPlogS>
    -5.414

> <r_qp_QPlogHERG>
    -5.474

> <r_qp_QPPCaco>
  1686.048

> <r_qp_QPlogBB>
    -0.250

> <r_qp_QPPMDCK>
  1654.486

> <r_qp_QPlogKp>
    -2.147

> <r_qp_IP(eV)>
     8.507

> <r_qp_EA(eV)>
     0.743

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.761

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    63.104

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0012808647521843

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,70145454
                    3D
 Structure written by MMmdl.
 46 48  0  0  1  0            999 V2000
   -3.1876    1.6434    0.0344 C   0  0  0  0  0  0
   -2.1462    0.7096    0.0017 C   0  0  0  0  0  0
   -0.7767    1.0891   -0.0580 C   0  0  0  0  0  0
   -0.4649    2.4598   -0.0892 C   0  0  0  0  0  0
   -1.4984    3.3943   -0.0559 C   0  0  0  0  0  0
   -2.8295    2.9913    0.0056 C   0  0  0  0  0  0
    0.0150   -0.1152   -0.0706 C   0  0  0  0  0  0
   -0.8875   -1.1885   -0.0323 C   0  0  0  0  0  0
   -2.1639   -0.6636    0.0149 N   0  0  0  0  0  0
   -0.6126   -2.6152   -0.0462 C   0  0  0  0  0  0
   -1.6999   -3.4131    0.0037 N   0  0  0  0  0  0
    0.5383   -3.0506   -0.0914 O   0  0  0  0  0  0
   -1.6891   -4.8776   -0.0167 C   0  0  0  0  0  0
   -2.9996   -5.4996    0.5239 C   0  0  0  0  0  0
   -3.0136   -7.0408    0.4916 C   0  0  0  0  0  0
   -2.6397   -7.5972   -0.8915 C   0  0  0  0  0  0
   -1.2805   -7.0534   -1.3597 C   0  0  0  0  0  0
   -1.2343   -5.5127   -1.3585 C   0  0  0  0  0  0
   -4.2244    1.3439    0.0799 H   0  0  0  0  0  0
    0.5618    2.7914   -0.1362 H   0  0  0  0  0  0
   -1.2633    4.4485   -0.0769 H   0  0  0  0  0  0
   -3.6052    3.7429    0.0312 H   0  0  0  0  0  0
   -2.9816   -1.2547    0.0493 H   0  0  0  0  0  0
   -2.6106   -2.9816   -0.0424 H   0  0  0  0  0  0
   -0.9323   -5.1819    0.7112 H   0  0  0  0  0  0
   -3.1858   -5.1597    1.5438 H   0  0  0  0  0  0
   -3.8341   -5.1468   -0.0846 H   0  0  0  0  0  0
   -2.3135   -7.4234    1.2359 H   0  0  0  0  0  0
   -3.9975   -7.4089    0.7853 H   0  0  0  0  0  0
   -2.6127   -8.6870   -0.8586 H   0  0  0  0  0  0
   -3.4113   -7.3318   -1.6160 H   0  0  0  0  0  0
   -0.4950   -7.4370   -0.7066 H   0  0  0  0  0  0
   -1.0539   -7.4301   -2.3578 H   0  0  0  0  0  0
   -1.8876   -5.1555   -2.1561 H   0  0  0  0  0  0
   -0.2239   -5.1895   -1.6121 H   0  0  0  0  0  0
    3.8170    1.6781   -1.7527 N   0  0  0  0  0  0
    3.5422    0.3767   -1.6257 C   0  0  0  0  0  0
    4.4331   -0.4673   -1.5443 O   0  0  0  0  0  0
    2.0600   -0.0284   -1.5820 C   0  0  1  0  0  0
    1.9096   -1.1800   -2.2411 F   0  0  0  0  0  0
    1.5357   -0.1340   -0.1318 C   0  0  0  0  0  0
    4.7767    1.9894   -1.7856 H   0  0  0  0  0  0
    3.0719    2.3555   -1.8218 H   0  0  0  0  0  0
    1.4782    0.7073   -2.1408 H   0  0  0  0  0  0
    1.9145    0.6968    0.4666 H   0  0  0  0  0  0
    1.9534   -1.0203    0.3456 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 37 38  2  0  0  0
 37 39  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 44  1  0  0  0
 41 45  1  0  0  0
 41 46  1  0  0  0
M  END
> <s_m_entry_id>
7088

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34135.3581827739

> <r_psp_Prime_Solv_GB>
-5190.88721684484

> <r_psp_Prime_Coulomb>
-26485.6317493735

> <r_psp_Prime_vdW>
-4059.27004861787

> <r_psp_Prime_Covalent>
4417.7487564142

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2170.41609592353

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.649294440788

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.269569710726

> <r_psp_Prime_Bond_SGB>
49998.6257254389

> <r_psp_Prime_Angle_Covalent>
2224.5145971262

> <r_psp_Prime_Angle_SGB>
-21667.2389805769

> <r_psp_Prime_Torsion_Covalent>
1724.96458957728

> <r_psp_Prime_NB14_LJ>
4237.94210019407

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25585.2573932999

> <r_psp_Prime_NB14_SGB>
-15627.0075965378

> <r_psp_Prime_NBShort_LJ>
-7882.5303572121

> <r_psp_Prime_NBShort_Lipo>
-2170.41609592353

> <r_psp_Prime_NBShort_Elec>
-53089.9125718983

> <r_psp_Prime_NBShort_SGB>
18027.637683805

> <r_psp_Prime_NBLong_LJ>
-414.681791599842

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.02342922492

> <r_psp_Prime_NBLong_SGB>
-1165.18873550521

> <r_psp_Prime_Self_SGB>
-34757.715313469

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
12

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NASF0oRilDKD1PKVtOSDJdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
30.544853

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,70145454-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2208

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.89345642610473

> <r_i_glide_ligand_efficiency>
-0.37056068442103

> <r_i_glide_ligand_efficiency_sa>
-1.06888197462578

> <r_i_glide_ligand_efficiency_ln>
-2.12861221689049

> <r_i_glide_gscore>
-8.89345642610473

> <r_i_glide_evdw>
-41.2682228088379

> <r_i_glide_ecoul>
-3.41435790061951

> <r_i_glide_energy>
-44.6825807094574

> <r_i_glide_einternal>
3.45895051956177

> <r_i_glide_emodel>
-67.5782395163836

> <i_i_glide_confnum>
5

> <i_i_glide_posenum>
271

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
70145454

> <s_rge_R1_s_m_title>
70145454

> <s_rge_R1_s_m_entry_id>
17805

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.918

> <s_rge_R1_s_m_smiles>
[*]C[C@@H](F)C(=O)N

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
757

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
918

> <r_rge_R1_r_sd_MW>
91.0842

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
43.09

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.1113

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NC(=O)[C@H](F)C

> <i_rge_R1_i_sd_canvasUID>
859

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NC(=O)[C@H](F)C

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
e1a13fa5cc1f921ec3610114c05dcb8395fd04bcd8c630ee356ddd50

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-43.0150956784346

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-7.18385942703026

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.829899490157

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.551689357606847

> <r_psp_MMGBSA_dG_Bind_Lipo>
-18.9453568592103

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
26.9710504980176

> <r_psp_MMGBSA_dG_Bind_vdW>
-48.1351400226613

> <r_psp_Lig_Strain_Energy>
6.86349892237271

> <r_psp_Lig_Strain_Coulomb>
1.25382222138271

> <r_psp_Lig_Strain_Covalent>
4.83010035827036

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0123812385678033

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.11959153288797

> <r_psp_Lig_Strain_vdW>
1.91154911417526

> <r_psp_Ligand_Energy>
2.9079536383048

> <r_psp_Ligand_Coulomb>
-19.5320760035061

> <r_psp_Ligand_Covalent>
22.5123311026363

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-0.946106726843378

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.3064869802638

> <r_psp_Ligand_vdW>
12.1802922462819

> <r_psp_Complex_Energy>
-34135.3581827739

> <r_psp_Complex_Coulomb>
-26485.6317493735

> <r_psp_Complex_Covalent>
4417.7487564142

> <r_psp_Complex_Hbond>
-550.649294440788

> <r_psp_Complex_Lipo>
-2170.41609592353

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.88721684484

> <r_psp_Complex_vdW>
-4059.27004861787

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.8785946007556

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-8.4376816484546

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.55168935760662

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-18.9329756206375

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.0906420309075

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.046689136841

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.79229565326811

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.68844347990216

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.2954862299733

> <r_i_glide_lipo>
-4.10222301133734

> <r_i_glide_hbond>
-0.32

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.75258639837278

> <r_i_glide_erotb>
0.856917809140203

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
441

> <s_rge_R1_s_st_Chirality_1>
4_R_5_2_6_9

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
1

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   331.389

> <r_qp_dipole>
    10.115

> <r_qp_SASA>
   614.256

> <r_qp_FOSA>
   274.514

> <r_qp_FISA>
   150.285

> <r_qp_PISA>
   164.666

> <r_qp_WPSA>
    24.791

> <r_qp_volume>
  1072.798

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0953668

> <r_qp_ACxDN^.5/SA>
   0.0162799

> <r_qp_glob>
   0.8250766

> <r_qp_QPpolrz>
    35.141

> <r_qp_QPlogPC16>
    11.123

> <r_qp_QPlogPoct>
    21.348

> <r_qp_QPlogPw>
    16.097

> <r_qp_QPlogPo/w>
     2.003

> <r_qp_QPlogS>
    -3.182

> <r_qp_CIQPlogS>
    -3.577

> <r_qp_QPlogHERG>
    -3.773

> <r_qp_QPPCaco>
   174.062

> <r_qp_QPlogBB>
    -1.149

> <r_qp_QPPMDCK>
   232.376

> <r_qp_QPlogKp>
    -3.229

> <r_qp_IP(eV)>
     8.623

> <r_qp_EA(eV)>
     0.622

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.172

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    78.779

> <r_qp_SAfluorine>
    24.791

> <r_qp_SAamideO>
    41.463

> <r_qp_PSA>
   101.254

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.128591953704528

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,70145454
                    3D
 Structure written by MMmdl.
 46 48  0  0  1  0            999 V2000
   -3.2414   -1.4644    0.0344 C   0  0  0  0  0  0
   -2.0971   -0.6662    0.1392 C   0  0  0  0  0  0
   -0.7794   -1.1920    0.0048 C   0  0  0  0  0  0
   -0.6333   -2.5732   -0.2219 C   0  0  0  0  0  0
   -1.7712   -3.3713   -0.3228 C   0  0  0  0  0  0
   -3.0452   -2.8250   -0.1996 C   0  0  0  0  0  0
    0.1295   -0.0770    0.1526 C   0  0  0  0  0  0
   -0.6336    1.0614    0.4264 C   0  0  0  0  0  0
   -1.9604    0.6830    0.3770 N   0  0  0  0  0  0
   -0.1920    2.4260    0.6469 C   0  0  0  0  0  0
   -1.1426    3.2685    1.1009 N   0  0  0  0  0  0
    0.9706    2.7676    0.4232 O   0  0  0  0  0  0
   -0.9549    4.6864    1.4150 C   0  0  0  0  0  0
   -2.2876    5.4728    1.4661 C   0  0  0  0  0  0
   -2.1165    6.9629    1.8218 C   0  0  0  0  0  0
   -1.2785    7.1646    3.0944 C   0  0  0  0  0  0
    0.0887    6.4729    2.9740 C   0  0  0  0  0  0
   -0.0423    4.9742    2.6381 C   0  0  0  0  0  0
   -4.2361   -1.0551    0.1327 H   0  0  0  0  0  0
    0.3454   -3.0181   -0.3219 H   0  0  0  0  0  0
   -1.6629   -4.4312   -0.5011 H   0  0  0  0  0  0
   -3.9049   -3.4734   -0.2857 H   0  0  0  0  0  0
   -2.7079    1.3477    0.5132 H   0  0  0  0  0  0
   -2.0402    2.8812    1.3511 H   0  0  0  0  0  0
   -0.4273    5.1166    0.5596 H   0  0  0  0  0  0
   -2.8119    5.3891    0.5129 H   0  0  0  0  0  0
   -2.9329    5.0231    2.2227 H   0  0  0  0  0  0
   -1.6377    7.4798    0.9885 H   0  0  0  0  0  0
   -3.0948    7.4294    1.9444 H   0  0  0  0  0  0
   -1.1413    8.2297    3.2850 H   0  0  0  0  0  0
   -1.8166    6.7666    3.9563 H   0  0  0  0  0  0
    0.6754    6.9661    2.1974 H   0  0  0  0  0  0
    0.6504    6.5969    3.9007 H   0  0  0  0  0  0
   -0.4566    4.4693    3.5123 H   0  0  0  0  0  0
    0.9541    4.5602    2.4788 H   0  0  0  0  0  0
    1.5138   -0.1447    0.0883 N   0  0  0  0  0  0
    2.2071   -0.7151   -0.9193 C   0  0  0  0  0  0
    1.6919   -1.2553   -1.9017 O   0  0  0  0  0  0
    3.7373   -0.6241   -0.8049 C   0  0  1  0  0  0
    4.2939   -1.6589   -1.4390 F   0  0  0  0  0  0
    4.2689    0.7095   -1.3578 C   0  0  0  0  0  0
    2.0252    0.4208    0.7504 H   0  0  0  0  0  0
    4.0321   -0.7257    0.2410 H   0  0  0  0  0  0
    3.8531    1.5634   -0.8204 H   0  0  0  0  0  0
    4.0284    0.8306   -2.4151 H   0  0  0  0  0  0
    5.3535    0.7619   -1.2613 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 37 38  2  0  0  0
 37 39  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 43  1  0  0  0
 41 44  1  0  0  0
 41 45  1  0  0  0
 41 46  1  0  0  0
M  END
> <s_m_entry_id>
7712

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34105.6767348885

> <r_psp_Prime_Solv_GB>
-5194.92593092774

> <r_psp_Prime_Coulomb>
-26453.7875712994

> <r_psp_Prime_vdW>
-4055.23524501406

> <r_psp_Prime_Covalent>
4417.60119287874

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2172.97637247188

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.100274066583

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.990490232428

> <r_psp_Prime_Bond_SGB>
49974.5777610593

> <r_psp_Prime_Angle_Covalent>
2224.70163614885

> <r_psp_Prime_Angle_SGB>
-21648.6463690371

> <r_psp_Prime_Torsion_Covalent>
1724.90906649747

> <r_psp_Prime_NB14_LJ>
4238.3412758339

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25613.0125555339

> <r_psp_Prime_NB14_SGB>
-15636.1587293984

> <r_psp_Prime_NBShort_LJ>
-7878.66750086979

> <r_psp_Prime_NBShort_Lipo>
-2172.97637247188

> <r_psp_Prime_NBShort_Elec>
-53087.476175991

> <r_psp_Prime_NBShort_SGB>
18030.6208865851

> <r_psp_Prime_NBLong_LJ>
-414.909019978167

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1020.67604915764

> <r_psp_Prime_NBLong_SGB>
-1170.80265318867

> <r_psp_Prime_Self_SGB>
-34744.516826948

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
636

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtOSF1DKD1PKVtDQEBIXShGKVtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
37.412358

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,70145454-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2205

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.5060622469271

> <r_i_glide_ligand_efficiency>
-0.354419260288629

> <r_i_glide_ligand_efficiency_sa>
-1.02232205063689

> <r_i_glide_ligand_efficiency_ln>
-2.03589101345272

> <r_i_glide_gscore>
-8.5060622469271

> <r_i_glide_evdw>
-39.8330039978027

> <r_i_glide_ecoul>
-0.614008843898773

> <r_i_glide_energy>
-40.4470128417015

> <r_i_glide_einternal>
3.2701952457428

> <r_i_glide_emodel>
-59.0958042937009

> <i_i_glide_confnum>
29

> <i_i_glide_posenum>
143

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
70145454

> <s_rge_R1_s_m_title>
70145454

> <s_rge_R1_s_m_entry_id>
17804

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.918

> <s_rge_R1_s_m_smiles>
[*]NC(=O)[C@H](F)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
757

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
918

> <r_rge_R1_r_sd_MW>
91.0842

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
43.09

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.1113

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NC(=O)[C@H](F)C

> <i_rge_R1_i_sd_canvasUID>
859

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NC(=O)[C@H](F)C

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
973797eb9df55705c91f52ee32f18aaad2a8e4789943c20fc3a130e4

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-44.5330415624849

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.57560127333272

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.72215017104372

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00266898340169064

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.2248069663137

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
23.2785451929276

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.7306597033157

> <r_psp_Lig_Strain_Energy>
3.12616636337842

> <r_psp_Lig_Strain_Coulomb>
-0.999864732993601

> <r_psp_Lig_Strain_Covalent>
3.72235103915633

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0541024961318224

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.115950219828278

> <r_psp_Lig_Strain_vdW>
0.233627341255549

> <r_psp_Ligand_Energy>
34.10734740778

> <r_psp_Ligand_Coulomb>
9.70384391690961

> <r_psp_Ligand_Covalent>
23.4725168862904

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.22693316808847

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.6526957580818

> <r_psp_Ligand_vdW>
13.8106155307504

> <r_psp_Complex_Energy>
-34105.6767348885

> <r_psp_Complex_Coulomb>
-26453.7875712994

> <r_psp_Complex_Covalent>
4417.60119287874

> <r_psp_Complex_Hbond>
-550.100274066583

> <r_psp_Complex_Lipo>
-2172.97637247188

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5194.92593092774

> <r_psp_Complex_vdW>
-4055.23524501406

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-47.6592079258116

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.5757365403806

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00266898340146327

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.2789094624409

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
23.1625949731015

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-45.9642870445755

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.85554339843687

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.7833150976553

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.6588003340245

> <r_i_glide_lipo>
-4.55246540768246

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.72676312190988

> <r_i_glide_erotb>
0.856917809140203

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1061

> <s_rge_R1_s_st_Chirality_1>
4_R_5_2_6_9

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   331.389

> <r_qp_dipole>
     9.873

> <r_qp_SASA>
   636.787

> <r_qp_FOSA>
   336.758

> <r_qp_FISA>
    84.178

> <r_qp_PISA>
   176.294

> <r_qp_WPSA>
    39.557

> <r_qp_volume>
  1094.492

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0890671

> <r_qp_ACxDN^.5/SA>
   0.0088834

> <r_qp_glob>
   0.8065768

> <r_qp_QPpolrz>
    36.763

> <r_qp_QPlogPC16>
    10.390

> <r_qp_QPlogPoct>
    18.114

> <r_qp_QPlogPw>
     9.024

> <r_qp_QPlogPo/w>
     4.057

> <r_qp_QPlogS>
    -5.796

> <r_qp_CIQPlogS>
    -4.772

> <r_qp_QPlogHERG>
    -5.503

> <r_qp_QPPCaco>
  1576.303

> <r_qp_QPlogBB>
    -0.443

> <r_qp_QPPMDCK>
  1332.508

> <r_qp_QPlogKp>
    -2.066

> <r_qp_IP(eV)>
     8.269

> <r_qp_EA(eV)>
     0.634

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.571

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
    39.557

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    83.799

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00455587551240815

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,71009266
                    3D
 Structure written by MMmdl.
 54 57  0  0  1  0            999 V2000
   -3.6532    1.4786    0.0571 C   0  0  0  0  0  0
   -2.4851    0.7086    0.0466 C   0  0  0  0  0  0
   -1.1727    1.2756    0.0295 C   0  0  0  0  0  0
   -1.0848    2.6833    0.0254 C   0  0  0  0  0  0
   -2.2443    3.4551    0.0349 C   0  0  0  0  0  0
   -3.5006    2.8623    0.0499 C   0  0  0  0  0  0
   -0.2344    0.1616    0.0227 C   0  0  0  0  0  0
   -1.0007   -1.0130    0.0313 C   0  0  0  0  0  0
   -2.3296   -0.6539    0.0533 N   0  0  0  0  0  0
   -0.5513   -2.3972    0.0574 C   0  0  0  0  0  0
   -1.5294   -3.3227   -0.0381 N   0  0  0  0  0  0
    0.6413   -2.6798    0.1848 O   0  0  0  0  0  0
   -1.3405   -4.7755   -0.0116 C   0  0  0  0  0  0
   -0.7624   -5.3859   -1.3141 C   0  0  0  0  0  0
   -0.6336   -6.9216   -1.2715 C   0  0  0  0  0  0
    0.0986   -7.4124   -0.0119 C   0  0  0  0  0  0
   -0.5829   -6.8957    1.2657 C   0  0  0  0  0  0
   -0.7061   -5.3596    1.2807 C   0  0  0  0  0  0
   -4.6352    1.0287    0.0700 H   0  0  0  0  0  0
   -0.1407    3.1930    0.0127 H   0  0  0  0  0  0
   -2.1679    4.5327    0.0300 H   0  0  0  0  0  0
   -4.3799    3.4901    0.0568 H   0  0  0  0  0  0
   -3.0662   -1.3440    0.0748 H   0  0  0  0  0  0
   -2.3906   -3.0161   -0.4656 H   0  0  0  0  0  0
   -2.3671   -5.1442    0.0269 H   0  0  0  0  0  0
   -1.3754   -5.0996   -2.1700 H   0  0  0  0  0  0
    0.2330   -4.9734   -1.4865 H   0  0  0  0  0  0
   -1.6287   -7.3678   -1.3057 H   0  0  0  0  0  0
   -0.1141   -7.2741   -2.1634 H   0  0  0  0  0  0
    0.1300   -8.5026   -0.0012 H   0  0  0  0  0  0
    1.1365   -7.0764   -0.0362 H   0  0  0  0  0  0
   -1.5764   -7.3389    1.3497 H   0  0  0  0  0  0
   -0.0276   -7.2302    2.1431 H   0  0  0  0  0  0
    0.2995   -4.9571    1.4063 H   0  0  0  0  0  0
   -1.2804   -5.0511    2.1555 H   0  0  0  0  0  0
    3.5375    0.5175    0.0309 C   0  0  0  0  0  0
    2.1718    1.2513    0.0062 C   0  0  2  0  0  0
    1.1497    0.2050    0.0111 N   0  0  0  0  0  0
    2.1049    2.1609   -1.2323 C   0  0  0  0  0  0
    2.7665    3.4660   -0.7909 C   0  0  0  0  0  0
    2.3679    3.6117    0.6841 N   0  3  0  0  0  0
    2.0827    2.1988    1.2256 C   0  0  0  0  0  0
    4.3773    1.2130    0.0493 H   0  0  0  0  0  0
    3.6694   -0.1203   -0.8452 H   0  0  0  0  0  0
    3.6356   -0.1213    0.9106 H   0  0  0  0  0  0
    1.6112   -0.6940   -0.0191 H   0  0  0  0  0  0
    2.6185    1.7268   -2.0915 H   0  0  0  0  0  0
    1.0857    2.3488   -1.5656 H   0  0  0  0  0  0
    3.8556    3.4043   -0.7871 H   0  0  0  0  0  0
    2.4356    4.3560   -1.3267 H   0  0  0  0  0  0
    1.0992    2.2589    1.6913 H   0  0  0  0  0  0
    2.8293    2.0115    1.9989 H   0  0  0  0  0  0
    3.0841    4.0828    1.2187 H   0  0  0  0  0  0
    1.5277    4.1684    0.7530 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 38 46  1  0  0  0
 39 40  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
 41 42  1  0  0  0
 41 53  1  0  0  0
 41 54  1  0  0  0
 42 51  1  0  0  0
 42 52  1  0  0  0
M  CHG  1  41   1
M  END
> <s_m_entry_id>
7262

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34112.4117818234

> <r_psp_Prime_Solv_GB>
-5265.3091448835

> <r_psp_Prime_Coulomb>
-26418.5989149562

> <r_psp_Prime_vdW>
-4048.35370218586

> <r_psp_Prime_Covalent>
4450.69365793385

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2183.02503691598

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.571964737045

> <r_psp_Prime_Packing>
-56.8387845182534

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.377853808199

> <r_psp_Prime_Bond_SGB>
49963.0767356052

> <r_psp_Prime_Angle_Covalent>
2231.13332353726

> <r_psp_Prime_Angle_SGB>
-21651.8361382902

> <r_psp_Prime_Torsion_Covalent>
1752.18248058839

> <r_psp_Prime_NB14_LJ>
4239.32469290186

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25537.730812324

> <r_psp_Prime_NB14_SGB>
-15618.1867778767

> <r_psp_Prime_NBShort_LJ>
-7871.95000462806

> <r_psp_Prime_NBShort_Lipo>
-2183.02503691598

> <r_psp_Prime_NBShort_Elec>
-53006.9313196727

> <r_psp_Prime_NBShort_SGB>
17989.5555312493

> <r_psp_Prime_NBLong_LJ>
-415.728390459658

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1050.60159239253

> <r_psp_Prime_NBLong_SGB>
-1213.06564236758

> <r_psp_Prime_Self_SGB>
-34734.8528532035

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
186

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIMl0xW05IXVtDSDJdW0NIMl1bQ0BdMShbQ0gzXSlbTkhdYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_epik_Ionization_Penalty>
  0.0316

> <r_epik_Ionization_Penalty_Charging>
  0.0316

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0261

> <r_epik_Charging_Adjusted_Penalty>
0.0577425261176365

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
51.798786

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,71009266-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
319

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-6.35067606733739

> <r_i_glide_ligand_efficiency>
-0.254027042693495

> <r_i_glide_ligand_efficiency_sa>
-0.742779578024566

> <r_i_glide_ligand_efficiency_ln>
-1.50530054236327

> <r_i_glide_gscore>
-6.37677606733739

> <r_i_glide_evdw>
-28.9301071166992

> <r_i_glide_ecoul>
-0.574958205223083

> <r_i_glide_energy>
-29.5050653219223

> <r_i_glide_einternal>
10.5568828582764

> <r_i_glide_emodel>
-31.9884722614048

> <i_i_glide_confnum>
334

> <i_i_glide_posenum>
215

> <r_i_glide_eff_state_penalty>
0.0261

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
71009266

> <s_rge_R1_s_m_title>
71009266

> <s_rge_R1_s_m_entry_id>
16208

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.152

> <s_rge_R1_s_m_smiles>
[*]NC1(C)CCNC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
89

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
152

> <r_rge_R1_r_sd_MW>
100.1622

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
38.05

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.9301

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC1(N)CCNC1

> <i_rge_R1_i_sd_canvasUID>
98

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC1(N)CCNC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
29f8e914ab6f23e5ca6208dd87f3cd26133a58a60f07f5d064dda1e9

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-30.625011163931

> <r_psp_MMGBSA_dG_Bind_Coulomb>
55.4747513630391

> <r_psp_MMGBSA_dG_Bind_Covalent>
21.6021269919484

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.474359653863644

> <r_psp_MMGBSA_dG_Bind_Lipo>
-29.3222174142338

> <r_psp_MMGBSA_dG_Bind_Packing>
-0.994142091044537

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-40.6622037154248

> <r_psp_MMGBSA_dG_Bind_vdW>
-36.2489666442684

> <r_psp_Lig_Strain_Energy>
30.9001541500097

> <r_psp_Lig_Strain_Coulomb>
5.73884037934278

> <r_psp_Lig_Strain_Covalent>
21.6023278600638

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.338762146466791

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.84659700134632

> <r_psp_Lig_Strain_vdW>
5.06682076548265

> <r_psp_Ligand_Energy>
13.4642700743437

> <r_psp_Ligand_Coulomb>
-15.157852376287

> <r_psp_Ligand_Covalent>
38.6850051204878

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-3.17818716426932

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-18.0951608054897

> <r_psp_Ligand_vdW>
11.210465299902

> <r_psp_Complex_Energy>
-34112.4117818234

> <r_psp_Complex_Coulomb>
-26418.5989149562

> <r_psp_Complex_Covalent>
4450.69365793385

> <r_psp_Complex_Hbond>
-550.571964737045

> <r_psp_Complex_Lipo>
-2183.02503691598

> <r_psp_Complex_Packing>
-56.8387845182534

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5265.3091448835

> <r_psp_Complex_vdW>
-4048.35370218586

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-61.5251653138912

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
49.7359109836543

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868114916375

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.474359653863416

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-29.6609795606955

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-0.994142091044587

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-38.8156067140762

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-41.3157874097556

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.22500044655724

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.83750066983586

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-7.25904540337775

> <r_i_glide_lipo>
-3.82556366002198

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.7310717070321

> <r_i_glide_erotb>
0.812608386335117

> <r_i_glide_esite>
-0.1

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2446

> <i_qp_#stars>
1

> <i_qp_#amine>
2

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   340.467

> <r_qp_dipole>
     5.059

> <r_qp_SASA>
   651.406

> <r_qp_FOSA>
   417.731

> <r_qp_FISA>
    79.526

> <r_qp_PISA>
   154.150

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1148.186

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0222867

> <r_qp_ACxDN^.5/SA>
   0.0106358

> <r_qp_glob>
   0.8140571

> <r_qp_QPpolrz>
    38.700

> <r_qp_QPlogPC16>
    11.206

> <r_qp_QPlogPoct>
    19.119

> <r_qp_QPlogPw>
    10.328

> <r_qp_QPlogPo/w>
     2.986

> <r_qp_QPlogS>
    -3.235

> <r_qp_CIQPlogS>
    -2.784

> <r_qp_QPlogHERG>
    -6.728

> <r_qp_QPPCaco>
   108.532

> <r_qp_QPlogBB>
     0.319

> <r_qp_QPPMDCK>
    54.912

> <r_qp_QPlogKp>
    -6.183

> <r_qp_IP(eV)>
     7.462

> <r_qp_EA(eV)>
     0.278

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.618

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    80.862

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    73.879

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000129924349891232

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,72974254
                    3D
 Structure written by MMmdl.
 52 55  0  0  1  0            999 V2000
   -3.4032    1.6904    0.0626 C   0  0  0  0  0  0
   -2.3187    0.8063    0.0560 C   0  0  0  0  0  0
   -0.9672    1.2482    0.0639 C   0  0  0  0  0  0
   -0.7194    2.6324    0.0789 C   0  0  0  0  0  0
   -1.7956    3.5181    0.0849 C   0  0  0  0  0  0
   -3.1076    3.0534    0.0774 C   0  0  0  0  0  0
   -0.1194    0.0816    0.0533 C   0  0  0  0  0  0
   -0.9735   -1.0336    0.0395 C   0  0  0  0  0  0
   -2.2730   -0.5657    0.0416 N   0  0  0  0  0  0
   -0.6418   -2.4496    0.0226 C   0  0  0  0  0  0
   -1.6985   -3.2890   -0.0004 N   0  0  0  0  0  0
    0.5248   -2.8427    0.0166 O   0  0  0  0  0  0
   -1.6332   -4.7523   -0.0023 C   0  0  0  0  0  0
   -1.1153   -5.3853    1.3177 C   0  0  0  0  0  0
   -1.1164   -6.9266    1.3093 C   0  0  0  0  0  0
   -2.4725   -7.5068    0.8776 C   0  0  0  0  0  0
   -2.9025   -6.9544   -0.4906 C   0  0  0  0  0  0
   -2.9373   -5.4135   -0.5120 C   0  0  0  0  0  0
   -4.4259    1.3430    0.0564 H   0  0  0  0  0  0
    0.2918    3.0117    0.0846 H   0  0  0  0  0  0
   -1.6090    4.5820    0.0958 H   0  0  0  0  0  0
   -3.9178    3.7682    0.0838 H   0  0  0  0  0  0
   -3.0640   -1.1926    0.0316 H   0  0  0  0  0  0
   -2.6223   -2.8935    0.0878 H   0  0  0  0  0  0
   -0.8894   -5.0224   -0.7566 H   0  0  0  0  0  0
   -0.1071   -5.0339    1.5408 H   0  0  0  0  0  0
   -1.7531   -5.0547    2.1388 H   0  0  0  0  0  0
   -0.3390   -7.2838    0.6321 H   0  0  0  0  0  0
   -0.8502   -7.3017    2.2983 H   0  0  0  0  0  0
   -2.4161   -8.5953    0.8385 H   0  0  0  0  0  0
   -3.2297   -7.2664    1.6256 H   0  0  0  0  0  0
   -2.2129   -7.3112   -1.2571 H   0  0  0  0  0  0
   -3.8826   -7.3509   -0.7585 H   0  0  0  0  0  0
   -3.7658   -5.0922    0.1216 H   0  0  0  0  0  0
   -3.1623   -5.0732   -1.5241 H   0  0  0  0  0  0
    1.4034    0.1444    0.0501 C   0  0  0  0  0  0
    1.9824    0.5707   -1.3195 C   0  0  0  0  0  0
    3.5241    0.6875   -1.3118 C   0  0  0  0  0  0
    4.0427   -0.2912   -2.3709 C   0  0  0  0  0  0
    2.8918   -0.4208   -3.3641 C   0  0  0  0  0  0
    1.6471   -0.3937   -2.4775 C   0  0  0  0  0  0
    1.7303    0.8576    0.8082 H   0  0  0  0  0  0
    1.8548   -0.7986    0.3537 H   0  0  0  0  0  0
    1.5727    1.5524   -1.5647 H   0  0  0  0  0  0
    3.8197    1.7059   -1.5690 H   0  0  0  0  0  0
    3.9629    0.4712   -0.3364 H   0  0  0  0  0  0
    4.9615    0.0568   -2.8443 H   0  0  0  0  0  0
    4.2530   -1.2604   -1.9153 H   0  0  0  0  0  0
    2.8867    0.4281   -4.0501 H   0  0  0  0  0  0
    2.9574   -1.3306   -3.9617 H   0  0  0  0  0  0
    1.4372   -1.3975   -2.1060 H   0  0  0  0  0  0
    0.7690   -0.0677   -3.0364 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 38 39  1  0  0  0
 38 45  1  0  0  0
 38 46  1  0  0  0
 39 40  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
M  END
> <s_m_entry_id>
8041

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34085.8192231405

> <r_psp_Prime_Solv_GB>
-5193.61652252827

> <r_psp_Prime_Coulomb>
-26465.2919249893

> <r_psp_Prime_vdW>
-4031.15191569254

> <r_psp_Prime_Covalent>
4437.75588635018

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2187.05490136734

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.207302477776

> <r_psp_Prime_Packing>
-55.8446508750897

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.86703994586

> <r_psp_Prime_Bond_SGB>
49953.1986622764

> <r_psp_Prime_Angle_Covalent>
2234.17735529215

> <r_psp_Prime_Angle_SGB>
-21643.5952547613

> <r_psp_Prime_Torsion_Covalent>
1734.71149111217

> <r_psp_Prime_NB14_LJ>
4239.29340102102

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25572.783728769

> <r_psp_Prime_NB14_SGB>
-15624.3206655202

> <r_psp_Prime_NBShort_LJ>
-7855.2660846037

> <r_psp_Prime_NBShort_Lipo>
-2187.05490136734

> <r_psp_Prime_NBShort_Elec>
-53054.9826034909

> <r_psp_Prime_NBShort_SGB>
18014.4749231986

> <r_psp_Prime_NBLong_LJ>
-415.17923210986

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.90694973255

> <r_psp_Prime_NBLong_SGB>
-1165.66457997205

> <r_psp_Prime_Self_SGB>
-34727.7096077496

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
965

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIMl0xW0NIMl1bQ0gyXVtDSDJdW0NIXTFbQ0gyXWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
37.748358

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,72974254-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1490

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-6.96794608350432

> <r_i_glide_ligand_efficiency>
-0.29033108681268

> <r_i_glide_ligand_efficiency_sa>
-0.837459769517777

> <r_i_glide_ligand_efficiency_ln>
-1.66774923599393

> <r_i_glide_gscore>
-6.96794608350432

> <r_i_glide_evdw>
-29.8388442993164

> <r_i_glide_ecoul>
-0.117675304412842

> <r_i_glide_energy>
-29.9565196037292

> <r_i_glide_einternal>
2.32915043830872

> <r_i_glide_emodel>
-35.8125081150803

> <i_i_glide_confnum>
93

> <i_i_glide_posenum>
3

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
72974254

> <s_rge_R1_s_m_title>
72974254

> <s_rge_R1_s_m_entry_id>
17214

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.630

> <s_rge_R1_s_m_smiles>
[*]CC1CCCC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
504

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
630

> <r_rge_R1_r_sd_MW>
84.1595

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
0

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
2.5328

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC1CCCC1

> <i_rge_R1_i_sd_canvasUID>
571

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC1CCCC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
2bb39d6a56482f23aa654818e351e055ebd04e2419dda75798b88811

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-5.24058831297589

> <r_psp_MMGBSA_dG_Bind_Coulomb>
5.31012466365792

> <r_psp_MMGBSA_dG_Bind_Covalent>
20.2688949916173

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.109697394595514

> <r_psp_MMGBSA_dG_Bind_Lipo>
-31.0417371671078

> <r_psp_MMGBSA_dG_Bind_Packing>
-8.44788077358771e-006

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
17.4958110806101

> <r_psp_MMGBSA_dG_Bind_vdW>
-17.1639760391845

> <r_psp_Lig_Strain_Energy>
27.3822708357588

> <r_psp_Lig_Strain_Coulomb>
1.44065755584247

> <r_psp_Lig_Strain_Covalent>
20.269095859732

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.522737530892104

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.110886568324247

> <r_psp_Lig_Strain_vdW>
5.2606664576164

> <r_psp_Ligand_Energy>
14.6724059063009

> <r_psp_Ligand_Coulomb>
-11.6862357099485

> <r_psp_Ligand_Covalent>
27.08046553715

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-5.48853186274849

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-4.56055324628794

> <r_psp_Ligand_vdW>
9.32726118813584

> <r_psp_Complex_Energy>
-34085.8192231405

> <r_psp_Complex_Coulomb>
-26465.2919249893

> <r_psp_Complex_Covalent>
4437.75588635018

> <r_psp_Complex_Hbond>
-550.207302477776

> <r_psp_Complex_Lipo>
-2187.05490136734

> <r_psp_Complex_Packing>
-55.8446508750897

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5193.61652252827

> <r_psp_Complex_vdW>
-4031.15191569254

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-32.622859148687

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
3.86946710777556

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.109697394595287

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-31.5644746979947

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-8.4478808233257e-006

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
17.6066976489365

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-22.4246424968055

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-0.218357846373995

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-0.327536769560993

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-1.25431325822326

> <r_i_glide_lipo>
-4.23803634354535

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.03100926044913

> <r_i_glide_erotb>
0.889484900767643

> <r_i_glide_esite>
-0.0787918696497353

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2396

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   324.465

> <r_qp_dipole>
     5.929

> <r_qp_SASA>
   656.430

> <r_qp_FOSA>
   443.827

> <r_qp_FISA>
    42.875

> <r_qp_PISA>
   169.729

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1148.515

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0306118

> <r_qp_ACxDN^.5/SA>
   0.0053860

> <r_qp_glob>
   0.8079801

> <r_qp_QPpolrz>
    38.862

> <r_qp_QPlogPC16>
    10.836

> <r_qp_QPlogPoct>
    16.845

> <r_qp_QPlogPw>
     7.255

> <r_qp_QPlogPo/w>
     5.112

> <r_qp_QPlogS>
    -6.432

> <r_qp_CIQPlogS>
    -5.145

> <r_qp_QPlogHERG>
    -5.449

> <r_qp_QPPCaco>
  3884.323

> <r_qp_QPlogBB>
    -0.115

> <r_qp_QPPMDCK>
  2144.520

> <r_qp_QPlogKp>
    -1.328

> <r_qp_IP(eV)>
     8.371

> <r_qp_EA(eV)>
     0.417

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.977

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    48.639

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
11

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0056478265671944

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,75509457
                    3D
 Structure written by MMmdl.
 53 56  0  0  1  0            999 V2000
   -3.3593    1.7324   -0.3868 C   0  0  0  0  0  0
   -2.2989    0.8233   -0.3035 C   0  0  0  0  0  0
   -0.9460    1.2328   -0.1366 C   0  0  0  0  0  0
   -0.6734    2.6109   -0.0659 C   0  0  0  0  0  0
   -1.7259    3.5206   -0.1473 C   0  0  0  0  0  0
   -3.0392    3.0871   -0.3026 C   0  0  0  0  0  0
   -0.1267    0.0456   -0.0847 C   0  0  0  0  0  0
   -1.0003   -1.0420   -0.2312 C   0  0  0  0  0  0
   -2.2811   -0.5480   -0.3663 N   0  0  0  0  0  0
   -0.6911   -2.4539   -0.3317 C   0  0  0  0  0  0
   -1.7124   -3.2811   -0.0292 N   0  0  0  0  0  0
    0.4255   -2.8481   -0.6697 O   0  0  0  0  0  0
   -1.6528   -4.7440   -0.0216 C   0  0  0  0  0  0
   -0.7903   -5.3549    1.1155 C   0  0  0  0  0  0
   -0.7930   -6.8962    1.1345 C   0  0  0  0  0  0
   -2.2149   -7.4794    1.1041 C   0  0  0  0  0  0
   -3.0112   -6.9443   -0.0968 C   0  0  0  0  0  0
   -3.0487   -5.4038   -0.1319 C   0  0  0  0  0  0
   -4.3822    1.4097   -0.5140 H   0  0  0  0  0  0
    0.3391    2.9680    0.0526 H   0  0  0  0  0  0
   -1.5195    4.5794   -0.0902 H   0  0  0  0  0  0
   -3.8307    3.8198   -0.3630 H   0  0  0  0  0  0
   -3.0749   -1.1564   -0.5037 H   0  0  0  0  0  0
   -2.5616   -2.8748    0.3344 H   0  0  0  0  0  0
   -1.1507   -5.0336   -0.9486 H   0  0  0  0  0  0
    0.2401   -5.0036    1.0443 H   0  0  0  0  0  0
   -1.1754   -5.0066    2.0752 H   0  0  0  0  0  0
   -0.2327   -7.2676    0.2750 H   0  0  0  0  0  0
   -0.2638   -7.2560    2.0178 H   0  0  0  0  0  0
   -2.1689   -8.5683    1.0632 H   0  0  0  0  0  0
   -2.7348   -7.2297    2.0305 H   0  0  0  0  0  0
   -2.5654   -7.3159   -1.0208 H   0  0  0  0  0  0
   -4.0279   -7.3385   -0.0726 H   0  0  0  0  0  0
   -3.6652   -5.0674    0.7035 H   0  0  0  0  0  0
   -3.5485   -5.0776   -1.0454 H   0  0  0  0  0  0
    1.3897    0.0481    0.0898 C   0  0  0  0  0  0
    1.8865   -0.0594    1.5690 C   0  0  1  0  0  0
    1.5011   -1.4144    2.2019 C   0  0  0  0  0  0
    3.3808    0.2985    1.7587 C   0  0  1  0  0  0
    4.2995    0.0941    0.7038 O   0  0  0  0  0  0
    2.9532    1.7381    2.0745 C   0  0  0  0  0  0
    1.5732    1.1711    2.4494 C   0  0  0  0  0  0
    1.8419   -0.7581   -0.4868 H   0  0  0  0  0  0
    1.7945    0.9501   -0.3710 H   0  0  0  0  0  0
    1.8981   -1.5117    3.2129 H   0  0  0  0  0  0
    1.8926   -2.2502    1.6215 H   0  0  0  0  0  0
    0.4200   -1.5279    2.2783 H   0  0  0  0  0  0
    3.8450   -0.1569    2.6367 H   0  0  0  0  0  0
    4.4939   -0.8444    0.6477 H   0  0  0  0  0  0
    3.4976    2.2200    2.8872 H   0  0  0  0  0  0
    2.9506    2.3997    1.2061 H   0  0  0  0  0  0
    0.7163    1.7754    2.1581 H   0  0  0  0  0  0
    1.4802    0.9396    3.5127 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 38 45  1  0  0  0
 38 46  1  0  0  0
 38 47  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 48  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
M  END
> <s_m_entry_id>
7617

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34100.0348707122

> <r_psp_Prime_Solv_GB>
-5195.51182330558

> <r_psp_Prime_Coulomb>
-26480.2162471551

> <r_psp_Prime_vdW>
-4034.75519517691

> <r_psp_Prime_Covalent>
4439.36607987845

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2182.06270831414

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.602441419619

> <r_psp_Prime_Packing>
-55.8446436590232

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.951953936446

> <r_psp_Prime_Bond_SGB>
49977.2646246615

> <r_psp_Prime_Angle_Covalent>
2234.66958235001

> <r_psp_Prime_Angle_SGB>
-21653.8014263005

> <r_psp_Prime_Torsion_Covalent>
1735.74454359199

> <r_psp_Prime_NB14_LJ>
4242.97971582717

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25586.6381335191

> <r_psp_Prime_NB14_SGB>
-15630.7902998398

> <r_psp_Prime_NBShort_LJ>
-7862.96381404599

> <r_psp_Prime_NBShort_Lipo>
-2182.06270831414

> <r_psp_Prime_NBShort_Elec>
-53083.1500397799

> <r_psp_Prime_NBShort_SGB>
18028.9375669262

> <r_psp_Prime_NBLong_LJ>
-414.771096958092

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.29565910572

> <r_psp_Prime_NBLong_SGB>
-1170.73054042779

> <r_psp_Prime_Self_SGB>
-34746.3917483251

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
541

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NAQF0zKFtDSDNdKVtDQEBIXShbT0hdKVtDSDJdW0NIMl0zKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
40.453366

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,75509457-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
322

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-7.94425290634975

> <r_i_glide_ligand_efficiency>
-0.31777011625399

> <r_i_glide_ligand_efficiency_sa>
-0.929165455603675

> <r_i_glide_ligand_efficiency_ln>
-1.88302600885342

> <r_i_glide_gscore>
-7.94425290634975

> <r_i_glide_evdw>
-30.4072494506836

> <r_i_glide_ecoul>
-0.273622781038284

> <r_i_glide_energy>
-30.6808722317219

> <r_i_glide_einternal>
3.12832379341125

> <r_i_glide_emodel>
-35.0043541910105

> <i_i_glide_confnum>
51

> <i_i_glide_posenum>
281

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
75509457

> <s_rge_R1_s_m_title>
75509457

> <s_rge_R1_s_m_entry_id>
16210

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.153

> <s_rge_R1_s_m_smiles>
[*]CC1(C)[C@H](O)CC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
90

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
153

> <r_rge_R1_r_sd_MW>
100.1589

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.1809

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC1(C)[C@H](O)CC1

> <i_rge_R1_i_sd_canvasUID>
99

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC1(C)[C@H](O)CC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
715891d5305105a66717ce7191b1453d520ffcb0beafee76c0875111

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-19.2920440718299

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-0.640059685545566

> <r_psp_MMGBSA_dG_Bind_Covalent>
16.3949165508484

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.50483633643762

> <r_psp_MMGBSA_dG_Bind_Lipo>
-27.8607357751334

> <r_psp_MMGBSA_dG_Bind_Packing>
-1.23181426658903e-006

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
17.478259869451

> <r_psp_MMGBSA_dG_Bind_vdW>
-24.1595874630925

> <r_psp_Lig_Strain_Energy>
24.6361831070217

> <r_psp_Lig_Strain_Coulomb>
3.06923668137333

> <r_psp_Lig_Strain_Covalent>
16.3951174189624

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.322384360264186

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.0408249852127653

> <r_psp_Lig_Strain_vdW>
4.80861966120906

> <r_psp_Ligand_Energy>
14.5082140933847

> <r_psp_Ligand_Coulomb>
-20.660373526505

> <r_psp_Ligand_Covalent>
32.5646375061878

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-3.67734020152926

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-6.43830281244115

> <r_psp_Ligand_vdW>
12.7195931276723

> <r_psp_Complex_Energy>
-34100.0348707122

> <r_psp_Complex_Coulomb>
-26480.2162471551

> <r_psp_Complex_Covalent>
4439.36607987845

> <r_psp_Complex_Hbond>
-550.602441419619

> <r_psp_Complex_Lipo>
-2182.06270831414

> <r_psp_Complex_Packing>
-55.8446436590232

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5195.51182330558

> <r_psp_Complex_vdW>
-4034.75519517691

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-43.9282271787961

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.70929636696019

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.504836336437393

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-28.1831201353925

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-1.23181431632702e-006

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
17.4374348842402

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-28.968207124306

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-0.771681762873195

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.15752264430979

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-4.57279258093181

> <r_i_glide_lipo>
-5.06810115885431

> <r_i_glide_hbond>
-0.0380598278456727

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.09357923481964

> <r_i_glide_erotb>
0.816893204859796

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1914

> <s_rge_R1_s_st_Chirality_1>
4_R_5_2_6_14

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   340.464

> <r_qp_dipole>
     7.220

> <r_qp_SASA>
   626.039

> <r_qp_FOSA>
   375.014

> <r_qp_FISA>
    92.787

> <r_qp_PISA>
   158.238

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1137.264

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0458350

> <r_qp_ACxDN^.5/SA>
   0.0116201

> <r_qp_glob>
   0.8416618

> <r_qp_QPpolrz>
    37.660

> <r_qp_QPlogPC16>
    11.238

> <r_qp_QPlogPoct>
    19.327

> <r_qp_QPlogPw>
    10.361

> <r_qp_QPlogPo/w>
     3.828

> <r_qp_QPlogS>
    -5.024

> <r_qp_CIQPlogS>
    -4.512

> <r_qp_QPlogHERG>
    -4.849

> <r_qp_QPPCaco>
  1306.175

> <r_qp_QPlogBB>
    -0.611

> <r_qp_QPPMDCK>
   660.288

> <r_qp_QPlogKp>
    -2.192

> <r_qp_IP(eV)>
     8.372

> <r_qp_EA(eV)>
     0.401

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.533

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    67.608

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0206878587726119

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,75509457
                    3D
 Structure written by MMmdl.
 53 56  0  0  1  0            999 V2000
   -3.3502    1.7358   -0.4010 C   0  0  0  0  0  0
   -2.2916    0.8249   -0.3122 C   0  0  0  0  0  0
   -0.9389    1.2319   -0.1373 C   0  0  0  0  0  0
   -0.6644    2.6097   -0.0657 C   0  0  0  0  0  0
   -1.7148    3.5213   -0.1526 C   0  0  0  0  0  0
   -3.0282    3.0900   -0.3145 C   0  0  0  0  0  0
   -0.1219    0.0434   -0.0791 C   0  0  0  0  0  0
   -0.9965   -1.0425   -0.2330 C   0  0  0  0  0  0
   -2.2756   -0.5464   -0.3760 N   0  0  0  0  0  0
   -0.6886   -2.4548   -0.3315 C   0  0  0  0  0  0
   -1.7136   -3.2815   -0.0405 N   0  0  0  0  0  0
    0.4321   -2.8502   -0.6543 O   0  0  0  0  0  0
   -1.6508   -4.7443   -0.0221 C   0  0  0  0  0  0
   -0.7829   -5.3455    1.1167 C   0  0  0  0  0  0
   -0.7816   -6.8865    1.1477 C   0  0  0  0  0  0
   -2.2026   -7.4724    1.1266 C   0  0  0  0  0  0
   -3.0020   -6.9497   -0.0778 C   0  0  0  0  0  0
   -3.0449   -5.4095   -0.1256 C   0  0  0  0  0  0
   -4.3729    1.4146   -0.5335 H   0  0  0  0  0  0
    0.3479    2.9653    0.0581 H   0  0  0  0  0  0
   -1.5069    4.5797   -0.0942 H   0  0  0  0  0  0
   -3.8179    3.8242   -0.3785 H   0  0  0  0  0  0
   -3.0696   -1.1536   -0.5186 H   0  0  0  0  0  0
   -2.5714   -2.8746    0.3016 H   0  0  0  0  0  0
   -1.1494   -5.0381   -0.9481 H   0  0  0  0  0  0
    0.2467   -4.9929    1.0405 H   0  0  0  0  0  0
   -1.1662   -4.9912    2.0750 H   0  0  0  0  0  0
   -0.2232   -7.2632    0.2893 H   0  0  0  0  0  0
   -0.2485   -7.2379    2.0321 H   0  0  0  0  0  0
   -2.1549   -8.5617    1.0968 H   0  0  0  0  0  0
   -2.7205   -7.2140    2.0517 H   0  0  0  0  0  0
   -2.5552   -7.3271   -0.9990 H   0  0  0  0  0  0
   -4.0173   -7.3474   -0.0498 H   0  0  0  0  0  0
   -3.6612   -5.0685    0.7081 H   0  0  0  0  0  0
   -3.5470   -5.0919   -1.0408 H   0  0  0  0  0  0
    1.3939    0.0433    0.1061 C   0  0  0  0  0  0
    1.8873   -0.0605    1.5856 C   0  0  1  0  0  0
    1.4681   -1.4048    2.2300 C   0  0  0  0  0  0
    3.3920    0.3103    1.7264 C   0  0  2  0  0  0
    4.1536   -0.3758    2.7054 O   0  0  0  0  0  0
    2.9499    1.7337    2.1118 C   0  0  0  0  0  0
    1.5656    1.1697    2.4580 C   0  0  0  0  0  0
    1.8498   -0.7648   -0.4650 H   0  0  0  0  0  0
    1.8021    0.9434   -0.3559 H   0  0  0  0  0  0
    1.8258   -1.4936    3.2563 H   0  0  0  0  0  0
    1.8690   -2.2529    1.6744 H   0  0  0  0  0  0
    0.3841   -1.5076    2.2737 H   0  0  0  0  0  0
    3.9501    0.2479    0.7908 H   0  0  0  0  0  0
    4.3289   -1.2640    2.3859 H   0  0  0  0  0  0
    3.4753    2.1815    2.9563 H   0  0  0  0  0  0
    2.9444    2.4307    1.2719 H   0  0  0  0  0  0
    0.7158    1.7771    2.1530 H   0  0  0  0  0  0
    1.4572    0.9379    3.5196 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 38 45  1  0  0  0
 38 46  1  0  0  0
 38 47  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 48  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
M  END
> <s_m_entry_id>
7616

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34119.2761943847

> <r_psp_Prime_Solv_GB>
-5190.49774697482

> <r_psp_Prime_Coulomb>
-26476.6043584306

> <r_psp_Prime_vdW>
-4053.83250324053

> <r_psp_Prime_Covalent>
4426.90787329792

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.83536033274

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.161564716344

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.162186452628

> <r_psp_Prime_Bond_SGB>
49981.2932823514

> <r_psp_Prime_Angle_Covalent>
2224.94846183385

> <r_psp_Prime_Angle_SGB>
-21655.4178419241

> <r_psp_Prime_Torsion_Covalent>
1733.79722501145

> <r_psp_Prime_NB14_LJ>
4240.64307324869

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25582.9097618872

> <r_psp_Prime_NB14_SGB>
-15629.1998985319

> <r_psp_Prime_NBShort_LJ>
-7879.54538822491

> <r_psp_Prime_NBShort_Lipo>
-2178.83536033274

> <r_psp_Prime_NBShort_Elec>
-53078.7779282656

> <r_psp_Prime_NBShort_SGB>
18027.0196731014

> <r_psp_Prime_NBLong_LJ>
-414.930188264314

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.26380794781

> <r_psp_Prime_NBLong_SGB>
-1164.63214245534

> <r_psp_Prime_Self_SGB>
-34749.5608195164

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
540

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NAQF0zKFtDSDNdKVtDQEhdKFtPSF0pW0NIMl1bQ0gyXTMpYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
42.85372

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,75509457-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
324

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.18123533905556

> <r_i_glide_ligand_efficiency>
-0.327249413562222

> <r_i_glide_ligand_efficiency_sa>
-0.956883089049

> <r_i_glide_ligand_efficiency_ln>
-1.93919794719513

> <r_i_glide_gscore>
-8.18123533905556

> <r_i_glide_evdw>
-38.8350448608398

> <r_i_glide_ecoul>
-0.894390523433685

> <r_i_glide_energy>
-39.7294353842735

> <r_i_glide_einternal>
5.03778505325317

> <r_i_glide_emodel>
-56.9083614275251

> <i_i_glide_confnum>
125

> <i_i_glide_posenum>
265

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
75509457

> <s_rge_R1_s_m_title>
75509457

> <s_rge_R1_s_m_entry_id>
16210

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.153

> <s_rge_R1_s_m_smiles>
[*]CC1(C)[C@H](O)CC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
90

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
153

> <r_rge_R1_r_sd_MW>
100.1589

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.1809

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC1(C)[C@H](O)CC1

> <i_rge_R1_i_sd_canvasUID>
99

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC1(C)[C@H](O)CC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
a3b243db65b8355d0f310d1a64da7a5602810697ec4eace8429adc70

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-45.4952375628491

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.94894867032417

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.82971999834808

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0639596331633356

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.1554766551685

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
24.732083386225

> <r_psp_MMGBSA_dG_Bind_vdW>
-43.8886559886832

> <r_psp_Lig_Strain_Energy>
5.04283768975966

> <r_psp_Lig_Strain_Coulomb>
-0.487276603639692

> <r_psp_Lig_Strain_Covalent>
3.82992086646258

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.072666299317842

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.385709346293424

> <r_psp_Lig_Strain_vdW>
2.01323647391235

> <r_psp_Ligand_Energy>
21.4700839119379

> <r_psp_Ligand_Coulomb>
-13.7395958173193

> <r_psp_Ligand_Covalent>
32.6716274781646

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.15525134009201

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-8.67804999845393

> <r_psp_Ligand_vdW>
13.3713535896385

> <r_psp_Complex_Energy>
-34119.2761943847

> <r_psp_Complex_Coulomb>
-26476.6043584306

> <r_psp_Complex_Covalent>
4426.90787329792

> <r_psp_Complex_Hbond>
-550.161564716344

> <r_psp_Complex_Lipo>
-2178.83536033274

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.49774697482

> <r_psp_Complex_vdW>
-4053.83250324053

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.5380752525598

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.4616720667218

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0639596331631083

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.2281429544814

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
25.1177927325198

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-45.9018924626002

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.81980950251396

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.72971425377094

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.7837346846468

> <r_i_glide_lipo>
-4.91297578650112

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.00924193585719

> <r_i_glide_erotb>
0.816893204859796

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1614

> <s_rge_R1_s_st_Chirality_1>
4_R_5_2_6_14

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   340.464

> <r_qp_dipole>
     6.618

> <r_qp_SASA>
   623.858

> <r_qp_FOSA>
   376.603

> <r_qp_FISA>
    90.856

> <r_qp_PISA>
   156.399

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1135.291

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0385793

> <r_qp_ACxDN^.5/SA>
   0.0116607

> <r_qp_glob>
   0.8436280

> <r_qp_QPpolrz>
    37.563

> <r_qp_QPlogPC16>
    11.196

> <r_qp_QPlogPoct>
    19.187

> <r_qp_QPlogPw>
    10.330

> <r_qp_QPlogPo/w>
     3.828

> <r_qp_QPlogS>
    -4.987

> <r_qp_CIQPlogS>
    -4.512

> <r_qp_QPlogHERG>
    -4.808

> <r_qp_QPPCaco>
  1362.428

> <r_qp_QPlogBB>
    -0.589

> <r_qp_QPPMDCK>
   691.078

> <r_qp_QPlogKp>
    -2.163

> <r_qp_IP(eV)>
     8.413

> <r_qp_EA(eV)>
     0.437

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.529

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    66.904

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.024105167437863

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,76745230
                    3D
 Structure written by MMmdl.
 49 52  0  0  1  0            999 V2000
   -3.3223   -1.8054   -0.4187 C   0  0  0  0  0  0
   -2.2573   -0.9032   -0.3179 C   0  0  0  0  0  0
   -0.9023   -1.3334   -0.2401 C   0  0  0  0  0  0
   -0.6254   -2.7105   -0.2636 C   0  0  0  0  0  0
   -1.6854   -3.6096   -0.3655 C   0  0  0  0  0  0
   -3.0024   -3.1635   -0.4415 C   0  0  0  0  0  0
   -0.1096   -0.1420   -0.1495 C   0  0  0  0  0  0
   -0.9516    0.9718   -0.1705 C   0  0  0  0  0  0
   -2.2388    0.4763   -0.2657 N   0  0  0  0  0  0
   -0.6262    2.3805   -0.0545 C   0  0  0  0  0  0
   -1.6416    3.2262   -0.3236 N   0  0  0  0  0  0
    0.5072    2.7536    0.2521 O   0  0  0  0  0  0
   -1.5761    4.6882   -0.2714 C   0  0  0  0  0  0
   -2.7142    5.3717   -1.0676 C   0  0  0  0  0  0
   -2.6740    6.9112   -1.0074 C   0  0  0  0  0  0
   -2.5864    7.4347    0.4349 C   0  0  0  0  0  0
   -1.3815    6.8300    1.1733 C   0  0  0  0  0  0
   -1.3912    5.2886    1.1486 C   0  0  0  0  0  0
   -4.3491   -1.4749   -0.4762 H   0  0  0  0  0  0
    0.3915   -3.0705   -0.2057 H   0  0  0  0  0  0
   -1.4826   -4.6705   -0.3862 H   0  0  0  0  0  0
   -3.7980   -3.8901   -0.5196 H   0  0  0  0  0  0
   -3.0420    1.0874   -0.2865 H   0  0  0  0  0  0
   -2.5547    2.8350   -0.5004 H   0  0  0  0  0  0
   -0.6695    4.9674   -0.8149 H   0  0  0  0  0  0
   -2.6896    5.0523   -2.1107 H   0  0  0  0  0  0
   -3.6735    5.0475   -0.6606 H   0  0  0  0  0  0
   -1.8145    7.2718   -1.5750 H   0  0  0  0  0  0
   -3.5555    7.3246   -1.4989 H   0  0  0  0  0  0
   -2.5124    8.5228    0.4309 H   0  0  0  0  0  0
   -3.5054    7.1924    0.9707 H   0  0  0  0  0  0
   -0.4599    7.1919    0.7151 H   0  0  0  0  0  0
   -1.3642    7.1828    2.2053 H   0  0  0  0  0  0
   -2.2108    4.9485    1.7837 H   0  0  0  0  0  0
   -0.4686    4.9231    1.6014 H   0  0  0  0  0  0
    4.5975   -0.4773    1.4861 C   0  0  0  0  0  0
    3.3384   -0.2557    0.6810 C   0  0  0  0  0  0
    2.0152   -0.3819    1.0967 C   0  0  0  0  0  0
    1.4014   -0.6969    2.4456 C   0  0  0  0  0  0
    1.2611   -0.1401   -0.0299 N   0  0  0  0  0  0
    1.9977    0.0888   -1.1203 N   0  0  0  0  0  0
    3.2336    0.0013   -0.6940 C   0  0  0  0  0  0
    4.4543   -1.2393    2.2525 H   0  0  0  0  0  0
    4.9218    0.4326    1.9913 H   0  0  0  0  0  0
    5.4204   -0.8292    0.8634 H   0  0  0  0  0  0
    2.1562   -0.8049    3.2244 H   0  0  0  0  0  0
    0.8314   -1.6257    2.4204 H   0  0  0  0  0  0
    0.7198    0.0901    2.7690 H   0  0  0  0  0  0
    4.0647    0.1269   -1.3720 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 42  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 41 42  2  0  0  0
 42 49  1  0  0  0
M  END
> <s_m_entry_id>
7911

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34135.2558411796

> <r_psp_Prime_Solv_GB>
-5193.6161407345

> <r_psp_Prime_Coulomb>
-26480.2460534489

> <r_psp_Prime_vdW>
-4052.81210937614

> <r_psp_Prime_Covalent>
4415.557931615

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.76270879391

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.124171700683

> <r_psp_Prime_Packing>
-55.8446971800836

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.385206074639

> <r_psp_Prime_Bond_SGB>
49971.0582127383

> <r_psp_Prime_Angle_Covalent>
2226.15521708899

> <r_psp_Prime_Angle_SGB>
-21653.0993276309

> <r_psp_Prime_Torsion_Covalent>
1722.01750845137

> <r_psp_Prime_NB14_LJ>
4237.25716949898

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25594.4545247393

> <r_psp_Prime_NB14_SGB>
-15631.7165991826

> <r_psp_Prime_NBShort_LJ>
-7874.97809404374

> <r_psp_Prime_NBShort_Lipo>
-2177.76270879391

> <r_psp_Prime_NBShort_Elec>
-53091.4324048642

> <r_psp_Prime_NBShort_SGB>
18029.2371517305

> <r_psp_Prime_NBLong_LJ>
-415.091184831375

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.73182667601

> <r_psp_Prime_NBLong_SGB>
-1168.78165047444

> <r_psp_Prime_Self_SGB>
-34740.3139279154

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
835

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1uKG5bY0hdMyljKFtDSDNdKWMzW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0001

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0001

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
30.0001

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,76745230-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
330

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-9.14525875916926

> <r_i_glide_ligand_efficiency>
-0.365810350366771

> <r_i_glide_ligand_efficiency_sa>
-1.06963595214663

> <r_i_glide_ligand_efficiency_ln>
-2.16770038721274

> <r_i_glide_gscore>
-9.14525875916926

> <r_i_glide_evdw>
-41.2308654785156

> <r_i_glide_ecoul>
-0.628247678279877

> <r_i_glide_energy>
-41.8591131567955

> <r_i_glide_einternal>
1.30964422225952

> <r_i_glide_emodel>
-62.4555653927756

> <i_i_glide_confnum>
2

> <i_i_glide_posenum>
219

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
76745230

> <s_rge_R1_s_m_title>
76745230

> <s_rge_R1_s_m_entry_id>
16214

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.155

> <s_rge_R1_s_m_smiles>
c1nn([*])c(C)c1C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
91

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
155

> <r_rge_R1_r_sd_MW>
96.1304

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
28.68

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.5722

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1c(C)[nH]nc1

> <i_rge_R1_i_sd_canvasUID>
101

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1c(C)[nH]nc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
fcce206ffcc107fe15d7e3b7e683d1acdf1fe3f4a315cc62b12616ce

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-43.3915526276032

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.62897465944116

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.61551906083787

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0265666175016577

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.1975728455463

> <r_psp_MMGBSA_dG_Bind_Packing>
-5.47528747389947e-005

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
17.9864118737823

> <r_psp_MMGBSA_dG_Bind_vdW>
-37.140314686766

> <r_psp_Lig_Strain_Energy>
6.44543821622777

> <r_psp_Lig_Strain_Coulomb>
-0.41842706814613

> <r_psp_Lig_Strain_Covalent>
3.61571992894971

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.530413886299126

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.158428433909052

> <r_psp_Lig_Strain_vdW>
2.55930303521602

> <r_psp_Ligand_Energy>
3.3867521818497

> <r_psp_Ligand_Coulomb>
-17.7012648464412

> <r_psp_Ligand_Covalent>
21.5358867327504

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-3.04050361088881

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-5.05077224568741

> <r_psp_Ligand_vdW>
7.64340615211673

> <r_psp_Complex_Energy>
-34135.2558411796

> <r_psp_Complex_Coulomb>
-26480.2460534489

> <r_psp_Complex_Covalent>
4415.557931615

> <r_psp_Complex_Hbond>
-550.124171700683

> <r_psp_Complex_Lipo>
-2177.76270879391

> <r_psp_Complex_Packing>
-55.8446971800836

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5193.6161407345

> <r_psp_Complex_vdW>
-4052.81210937614

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.8369908437817

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.21054759133403

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0265666175014303

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.7279867318402

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-5.47528747887327e-005

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
17.8279834398745

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-39.6996177219867

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.73566210510413

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.60349315765619

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.2850983126432

> <r_i_glide_lipo>
-5.14360422505884

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.5133184054962

> <r_i_glide_erotb>
0.667444297053534

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
202

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   336.436

> <r_qp_dipole>
     8.395

> <r_qp_SASA>
   653.307

> <r_qp_FOSA>
   385.734

> <r_qp_FISA>
    62.564

> <r_qp_PISA>
   205.009

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1146.528

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0614757

> <r_qp_ACxDN^.5/SA>
   0.0075765

> <r_qp_glob>
   0.8109067

> <r_qp_QPpolrz>
    40.404

> <r_qp_QPlogPC16>
    11.203

> <r_qp_QPlogPoct>
    18.581

> <r_qp_QPlogPw>
     9.047

> <r_qp_QPlogPo/w>
     4.614

> <r_qp_QPlogS>
    -6.393

> <r_qp_CIQPlogS>
    -5.353

> <r_qp_QPlogHERG>
    -5.569

> <r_qp_QPPCaco>
  2527.026

> <r_qp_QPlogBB>
    -0.191

> <r_qp_QPPMDCK>
  1347.483

> <r_qp_QPlogKp>
    -1.758

> <r_qp_IP(eV)>
     8.680

> <r_qp_EA(eV)>
     0.794

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.884

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    65.445

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0023727567098308

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,76745230
                    3D
 Structure written by MMmdl.
 49 52  0  0  1  0            999 V2000
   -3.3298    1.6591   -0.8227 C   0  0  0  0  0  0
   -2.3185    0.7081   -0.6461 C   0  0  0  0  0  0
   -0.9673    1.0661   -0.3807 C   0  0  0  0  0  0
   -0.6424    2.4312   -0.2952 C   0  0  0  0  0  0
   -1.6462    3.3823   -0.4697 C   0  0  0  0  0  0
   -2.9600    3.0008   -0.7273 C   0  0  0  0  0  0
   -0.2043   -0.1505   -0.2578 C   0  0  0  0  0  0
   -1.1057   -1.2066   -0.4440 C   0  0  0  0  0  0
   -2.3517   -0.6648   -0.6859 N   0  0  0  0  0  0
   -0.8389   -2.6297   -0.5008 C   0  0  0  0  0  0
   -1.9188   -3.4193   -0.3278 N   0  0  0  0  0  0
    0.2944   -3.0645   -0.7103 O   0  0  0  0  0  0
   -1.9188   -4.8839   -0.3424 C   0  0  0  0  0  0
   -1.1735   -5.5550    0.8430 C   0  0  0  0  0  0
   -1.2349   -7.0950    0.8198 C   0  0  0  0  0  0
   -2.6711   -7.6201    0.6640 C   0  0  0  0  0  0
   -3.3490   -7.0261   -0.5812 C   0  0  0  0  0  0
   -3.3257   -5.4848   -0.5791 C   0  0  0  0  0  0
   -4.3524    1.3772   -1.0256 H   0  0  0  0  0  0
    0.3721    2.7448   -0.0977 H   0  0  0  0  0  0
   -1.4011    4.4323   -0.4046 H   0  0  0  0  0  0
   -3.7123    3.7647   -0.8582 H   0  0  0  0  0  0
   -3.1570   -1.2439   -0.8743 H   0  0  0  0  0  0
   -2.7880   -2.9835   -0.0573 H   0  0  0  0  0  0
   -1.3549   -5.1737   -1.2332 H   0  0  0  0  0  0
   -0.1281   -5.2445    0.8633 H   0  0  0  0  0  0
   -1.6209   -5.2144    1.7780 H   0  0  0  0  0  0
   -0.6237   -7.4673   -0.0039 H   0  0  0  0  0  0
   -0.7896   -7.4962    1.7311 H   0  0  0  0  0  0
   -2.6638   -8.7088    0.5995 H   0  0  0  0  0  0
   -3.2520   -7.3704    1.5532 H   0  0  0  0  0  0
   -2.8452   -7.3931   -1.4769 H   0  0  0  0  0  0
   -4.3783   -7.3807   -0.6470 H   0  0  0  0  0  0
   -3.9924   -5.1432    0.2144 H   0  0  0  0  0  0
   -3.7394   -5.1173   -1.5195 H   0  0  0  0  0  0
    1.2900   -0.1974    0.0206 C   0  0  0  0  0  0
    2.0886    0.1540   -1.2183 C   0  0  0  0  0  0
    3.0245    1.1705   -1.3904 C   0  0  0  0  0  0
    3.5612    2.2485   -0.4777 C   0  0  0  0  0  0
    3.4491    1.0480   -2.6871 N   0  0  0  0  0  0
    2.8732    0.0477   -3.3524 N   0  0  0  0  0  0
    2.0636   -0.4850   -2.4700 C   0  0  0  0  0  0
    4.1351    1.6486   -3.1209 H   0  0  0  0  0  0
    1.5264    0.4815    0.8398 H   0  0  0  0  0  0
    1.5990   -1.1748    0.3888 H   0  0  0  0  0  0
    3.1104    2.2124    0.5137 H   0  0  0  0  0  0
    3.3692    3.2439   -0.8785 H   0  0  0  0  0  0
    4.6391    2.1592   -0.3417 H   0  0  0  0  0  0
    1.4486   -1.3365   -2.7222 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 42  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 43  1  0  0  0
 41 42  2  0  0  0
 42 49  1  0  0  0
M  END
> <s_m_entry_id>
7666

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34127.8256697386

> <r_psp_Prime_Solv_GB>
-5193.45015540887

> <r_psp_Prime_Coulomb>
-26469.5830429208

> <r_psp_Prime_vdW>
-4064.4493448622

> <r_psp_Prime_Covalent>
4423.55674960367

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.36177170329

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.285570459468

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.702594164377

> <r_psp_Prime_Bond_SGB>
49964.7566593888

> <r_psp_Prime_Angle_Covalent>
2226.07261903297

> <r_psp_Prime_Angle_SGB>
-21648.8507489647

> <r_psp_Prime_Torsion_Covalent>
1729.78153640632

> <r_psp_Prime_NB14_LJ>
4237.48225452257

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25568.5517407653

> <r_psp_Prime_NB14_SGB>
-15623.5123950516

> <r_psp_Prime_NBShort_LJ>
-7886.80935814283

> <r_psp_Prime_NBShort_Lipo>
-2177.36177170329

> <r_psp_Prime_NBShort_Elec>
-53058.3186417195

> <r_psp_Prime_NBShort_SGB>
18018.4076985653

> <r_psp_Prime_NBLong_LJ>
-415.122241241941

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1020.18385803336

> <r_psp_Prime_NBLong_SGB>
-1166.03267452463

> <r_psp_Prime_Self_SGB>
-34738.2186948219

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
590

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFuW25IXWMoW0NIM10pYzFbQ0gyXWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0004

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0004

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.790002

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,76745230-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
328

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.07810751584236

> <r_i_glide_ligand_efficiency>
-0.323124300633694

> <r_i_glide_ligand_efficiency_sa>
-0.944821185686795

> <r_i_glide_ligand_efficiency_ln>
-1.91475356260212

> <r_i_glide_gscore>
-8.07810751584236

> <r_i_glide_evdw>
-44.8344459533691

> <r_i_glide_ecoul>
-0.807347893714905

> <r_i_glide_energy>
-45.641793847084

> <r_i_glide_einternal>
3.67731213569641

> <r_i_glide_emodel>
-65.4189166132521

> <i_i_glide_confnum>
74

> <i_i_glide_posenum>
180

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
76745230

> <s_rge_R1_s_m_title>
76745230

> <s_rge_R1_s_m_entry_id>
16212

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.155

> <s_rge_R1_s_m_smiles>
[*]Cc1c(C)[nH]nc1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
91

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
155

> <r_rge_R1_r_sd_MW>
96.1304

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
28.68

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.5722

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1c(C)[nH]nc1

> <i_rge_R1_i_sd_canvasUID>
101

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1c(C)[nH]nc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
a7a6fd9fe968f5002654da90542aa35c1aa638c394a25f5b389b4963

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-44.5386293234333

> <r_psp_MMGBSA_dG_Bind_Coulomb>
3.82407004038032

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.43068682487592

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.187965376287252

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.5346443035919

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
22.5963065800288

> <r_psp_MMGBSA_dG_Bind_vdW>
-50.6670830887338

> <r_psp_Lig_Strain_Energy>
7.23112224199409

> <r_psp_Lig_Strain_Coulomb>
1.605879311522

> <r_psp_Lig_Strain_Covalent>
4.43088769298626

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0677203509095055

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.0695448626106696

> <r_psp_Lig_Strain_vdW>
1.331620451006

> <r_psp_Ligand_Energy>
11.964000318678

> <r_psp_Ligand_Coulomb>
-14.4912990182042

> <r_psp_Ligand_Covalent>
28.7195369573875

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.30249506221642

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.49468162631362

> <r_psp_Ligand_vdW>
9.53293906802476

> <r_psp_Complex_Energy>
-34127.8256697386

> <r_psp_Complex_Coulomb>
-26469.5830429208

> <r_psp_Complex_Covalent>
4423.55674960367

> <r_psp_Complex_Hbond>
-550.285570459468

> <r_psp_Complex_Lipo>
-2177.36177170329

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5193.45015540887

> <r_psp_Complex_vdW>
-4064.4493448622

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-51.7697515653781

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
2.21819072881772

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868109459407

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.187965376287025

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.4669239526775

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
22.6658514426408

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-51.9987035397439

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.78154517293733

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.672317759406

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.5569898646696

> <r_i_glide_lipo>
-4.19269336901113

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.35689503642245

> <r_i_glide_erotb>
0.834305371316917

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1762

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   336.436

> <r_qp_dipole>
     5.693

> <r_qp_SASA>
   644.041

> <r_qp_FOSA>
   343.479

> <r_qp_FISA>
   109.628

> <r_qp_PISA>
   190.935

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1130.384

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0286678

> <r_qp_ACxDN^.5/SA>
   0.0094127

> <r_qp_glob>
   0.8148329

> <r_qp_QPpolrz>
    38.339

> <r_qp_QPlogPC16>
    11.506

> <r_qp_QPlogPoct>
    19.017

> <r_qp_QPlogPw>
    10.273

> <r_qp_QPlogPo/w>
     3.948

> <r_qp_QPlogS>
    -5.674

> <r_qp_CIQPlogS>
    -5.228

> <r_qp_QPlogHERG>
    -5.439

> <r_qp_QPPCaco>
   904.270

> <r_qp_QPlogBB>
    -0.778

> <r_qp_QPPMDCK>
   443.725

> <r_qp_QPlogKp>
    -2.483

> <r_qp_IP(eV)>
     8.352

> <r_qp_EA(eV)>
     0.369

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.647

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    79.267

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00234167369450996

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,84834002
                    3D
 Structure written by MMmdl.
 53 56  0  0  1  0            999 V2000
    3.3333   -4.6560   -1.5527 C   0  0  0  0  0  0
    2.9382   -3.5905   -0.7361 C   0  0  0  0  0  0
    2.3739   -2.3919   -1.2564 C   0  0  0  0  0  0
    2.2112   -2.2827   -2.6488 C   0  0  0  0  0  0
    2.6000   -3.3423   -3.4663 C   0  0  0  0  0  0
    3.1489   -4.5020   -2.9265 C   0  0  0  0  0  0
    2.0895   -1.5179   -0.1446 C   0  0  0  0  0  0
    2.4685   -2.2134    1.0117 C   0  0  0  0  0  0
    2.9886   -3.4318    0.6272 N   0  0  0  0  0  0
    2.4431   -1.7701    2.3904 C   0  0  0  0  0  0
    2.4382   -2.7635    3.3033 N   0  0  0  0  0  0
    2.4361   -0.5738    2.6819 O   0  0  0  0  0  0
    2.3810   -2.5886    4.7570 C   0  0  0  0  0  0
    3.5508   -1.7967    5.4039 C   0  0  0  0  0  0
    3.4485   -1.6935    6.9385 C   0  0  0  0  0  0
    2.0703   -1.1897    7.3981 C   0  0  0  0  0  0
    0.9403   -2.0726    6.8439 C   0  0  0  0  0  0
    0.9877   -2.1902    5.3078 C   0  0  0  0  0  0
    3.7621   -5.5605   -1.1469 H   0  0  0  0  0  0
    1.7890   -1.3904   -3.0867 H   0  0  0  0  0  0
    2.4746   -3.2620   -4.5362 H   0  0  0  0  0  0
    3.4403   -5.3033   -3.5900 H   0  0  0  0  0  0
    3.3503   -4.0921    1.2999 H   0  0  0  0  0  0
    2.1350   -3.6674    2.9719 H   0  0  0  0  0  0
    2.5370   -3.6054    5.1215 H   0  0  0  0  0  0
    4.5069   -2.2472    5.1336 H   0  0  0  0  0  0
    3.5608   -0.7786    5.0138 H   0  0  0  0  0  0
    3.6414   -2.6723    7.3803 H   0  0  0  0  0  0
    4.2293   -1.0327    7.3170 H   0  0  0  0  0  0
    2.0259   -1.1710    8.4877 H   0  0  0  0  0  0
    1.9268   -0.1594    7.0682 H   0  0  0  0  0  0
    1.0124   -3.0686    7.2839 H   0  0  0  0  0  0
   -0.0271   -1.6751    7.1538 H   0  0  0  0  0  0
    0.7073   -1.2212    4.8917 H   0  0  0  0  0  0
    0.2328   -2.9056    4.9781 H   0  0  0  0  0  0
    0.4661    3.1260   -0.3364 O   0  0  0  0  0  0
   -0.0328    2.4060    0.7701 C   0  0  0  0  0  0
   -0.7614    1.1398    0.2805 C   0  0  2  0  0  0
   -0.7290   -0.0641    1.2056 C   0  0  0  0  0  0
   -0.0736   -0.1392   -0.1618 C   0  0  2  0  0  0
    1.4742   -0.1301   -0.2707 C   0  0  0  0  0  0
   -0.7884   -0.9325   -1.2733 C   0  0  0  0  0  0
   -1.7180    1.3861   -0.1823 H   0  0  0  0  0  0
    0.9081    3.9143   -0.0127 H   0  0  0  0  0  0
    0.7916    2.1792    1.4464 H   0  0  0  0  0  0
   -0.7212    3.0448    1.3236 H   0  0  0  0  0  0
   -0.1060   -0.0317    2.0991 H   0  0  0  0  0  0
   -1.6529   -0.6154    1.3808 H   0  0  0  0  0  0
    1.9124    0.5283    0.4755 H   0  0  0  0  0  0
    1.7575    0.3239   -1.2209 H   0  0  0  0  0  0
   -0.5483   -1.9942   -1.2179 H   0  0  0  0  0  0
   -0.4983   -0.5713   -2.2601 H   0  0  0  0  0  0
   -1.8735   -0.8476   -1.2030 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 45  1  0  0  0
 37 46  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 43  1  0  0  0
 39 40  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 41 49  1  0  0  0
 41 50  1  0  0  0
 42 51  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
M  END
> <s_m_entry_id>
7668

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34128.3007342919

> <r_psp_Prime_Solv_GB>
-5188.35847852589

> <r_psp_Prime_Coulomb>
-26474.0926584502

> <r_psp_Prime_vdW>
-4059.76782340626

> <r_psp_Prime_Covalent>
4419.56521479415

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.28183508414

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.112619632009

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.256822011107

> <r_psp_Prime_Bond_SGB>
49982.634507715

> <r_psp_Prime_Angle_Covalent>
2225.53016778335

> <r_psp_Prime_Angle_SGB>
-21654.5406033124

> <r_psp_Prime_Torsion_Covalent>
1725.77822499969

> <r_psp_Prime_NB14_LJ>
4237.82567094565

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25567.2455684456

> <r_psp_Prime_NB14_SGB>
-15625.9269711755

> <r_psp_Prime_NBShort_LJ>
-7882.68184728041

> <r_psp_Prime_NBShort_Lipo>
-2179.28183508414

> <r_psp_Prime_NBShort_Elec>
-53059.9712328345

> <r_psp_Prime_NBShort_SGB>
18024.7170089582

> <r_psp_Prime_NBLong_LJ>
-414.911647071493

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.63300593864

> <r_psp_Prime_NBLong_SGB>
-1163.91807518813

> <r_psp_Prime_Self_SGB>
-34751.324345523

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
592

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NAXTMoW0NIM10pW0NAQEhdKFtDSDJdMylbQ0gyXVtPSF0pYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
33.393008

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,84834002-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
335

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-8.3392883250125

> <r_i_glide_ligand_efficiency>
-0.3335715330005

> <r_i_glide_ligand_efficiency_sa>
-0.97536907840979

> <r_i_glide_ligand_efficiency_ln>
-1.9766612413327

> <r_i_glide_gscore>
-8.3392883250125

> <r_i_glide_evdw>
-40.649486541748

> <r_i_glide_ecoul>
-1.09170937538147

> <r_i_glide_energy>
-41.7411959171295

> <r_i_glide_einternal>
6.32569265365601

> <r_i_glide_emodel>
-57.2466736259581

> <i_i_glide_confnum>
165

> <i_i_glide_posenum>
349

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
84834002

> <s_rge_R1_s_m_title>
84834002

> <s_rge_R1_s_m_entry_id>
16217

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.156

> <s_rge_R1_s_m_smiles>
[*]CC1(C)C(C1)CO

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
92

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
156

> <r_rge_R1_r_sd_MW>
100.1589

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.9202

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCC(C1)C1(C)C

> <i_rge_R1_i_sd_canvasUID>
102

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCC(C1)C1(C)C

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
1e3df508cefdc88fdcd88ed7f78ab3778f4874ece8f6ae2f06f360ed

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-44.946933611689

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.00264739020713

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.00715573871912

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0150145488275939

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.6338285851316

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.6091797417475

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.9117785678995

> <r_psp_Lig_Strain_Energy>
7.20088130448207

> <r_psp_Lig_Strain_Coulomb>
0.336216242133997

> <r_psp_Lig_Strain_Covalent>
4.00735660683089

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0198625392803491

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.254986356229921

> <r_psp_Lig_Strain_vdW>
3.09243227246677

> <r_psp_Ligand_Energy>
11.8972400535886

> <r_psp_Ligand_Coulomb>
-11.174197116992

> <r_psp_Ligand_Covalent>
25.1515332340195

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.12337416152811

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.4158779050443

> <r_psp_Ligand_vdW>
10.4591560031335

> <r_psp_Complex_Energy>
-34128.3007342919

> <r_psp_Complex_Coulomb>
-26474.0926584502

> <r_psp_Complex_Covalent>
4419.56521479415

> <r_psp_Complex_Hbond>
-550.112619632009

> <r_psp_Complex_Lipo>
-2179.28183508414

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.35847852589

> <r_psp_Complex_vdW>
-4059.76782340626

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-52.1478149161194

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.3388636323798

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0150145488273665

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.653691124407

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.8641660979793

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.0042108403709

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.79787734446756

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.69681601670134

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.6537702168784

> <r_i_glide_lipo>
-5.12846943253236

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.99486000491727

> <r_i_glide_erotb>
0.980271845831755

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1328

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   340.464

> <r_qp_dipole>
     5.639

> <r_qp_SASA>
   639.209

> <r_qp_FOSA>
   388.202

> <r_qp_FISA>
    90.211

> <r_qp_PISA>
   160.797

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1155.122

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0275264

> <r_qp_ACxDN^.5/SA>
   0.0113806

> <r_qp_glob>
   0.8329277

> <r_qp_QPpolrz>
    37.757

> <r_qp_QPlogPC16>
    11.397

> <r_qp_QPlogPoct>
    19.041

> <r_qp_QPlogPw>
    10.172

> <r_qp_QPlogPo/w>
     3.955

> <r_qp_QPlogS>
    -5.087

> <r_qp_CIQPlogS>
    -4.577

> <r_qp_QPlogHERG>
    -5.002

> <r_qp_QPPCaco>
  1381.758

> <r_qp_QPlogBB>
    -0.665

> <r_qp_QPPMDCK>
   701.682

> <r_qp_QPlogKp>
    -2.040

> <r_qp_IP(eV)>
     8.320

> <r_qp_EA(eV)>
     0.358

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.532

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    67.110

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0254321572932203

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,89936468
                    3D
 Structure written by MMmdl.
 49 52  0  0  1  0            999 V2000
   -3.4467    1.6791   -0.1525 C   0  0  0  0  0  0
   -2.3469    0.8172   -0.0780 C   0  0  0  0  0  0
   -0.9978    1.2822   -0.0549 C   0  0  0  0  0  0
   -0.7851    2.6753   -0.1017 C   0  0  0  0  0  0
   -1.8780    3.5362   -0.1760 C   0  0  0  0  0  0
   -3.1787    3.0456   -0.2026 C   0  0  0  0  0  0
   -0.1506    0.1075    0.0199 C   0  0  0  0  0  0
   -0.9930   -1.0102    0.0456 C   0  0  0  0  0  0
   -2.2932   -0.5542   -0.0104 N   0  0  0  0  0  0
   -0.6375   -2.4171    0.1358 C   0  0  0  0  0  0
   -1.6694   -3.2806    0.0349 N   0  0  0  0  0  0
    0.5336   -2.7756    0.2718 O   0  0  0  0  0  0
   -1.5740   -4.7413    0.0831 C   0  0  0  0  0  0
   -1.1780   -5.3313    1.4633 C   0  0  0  0  0  0
   -1.1341   -6.8722    1.4860 C   0  0  0  0  0  0
   -2.4223   -7.5025    0.9325 C   0  0  0  0  0  0
   -2.7341   -6.9839   -0.4804 C   0  0  0  0  0  0
   -2.8069   -5.4452   -0.5342 C   0  0  0  0  0  0
   -4.4622    1.3115   -0.1701 H   0  0  0  0  0  0
    0.2061    3.0975   -0.0772 H   0  0  0  0  0  0
   -1.7127    4.6031   -0.2128 H   0  0  0  0  0  0
   -4.0020    3.7424   -0.2612 H   0  0  0  0  0  0
   -3.0799   -1.1866   -0.0009 H   0  0  0  0  0  0
   -2.6055   -2.9046    0.0181 H   0  0  0  0  0  0
   -0.7527   -5.0098   -0.5866 H   0  0  0  0  0  0
   -0.2087   -4.9449    1.7814 H   0  0  0  0  0  0
   -1.9062   -5.0048    2.2075 H   0  0  0  0  0  0
   -0.2828   -7.2163    0.8964 H   0  0  0  0  0  0
   -0.9578   -7.2225    2.5038 H   0  0  0  0  0  0
   -2.3278   -8.5889    0.9166 H   0  0  0  0  0  0
   -3.2564   -7.2775    1.5989 H   0  0  0  0  0  0
   -1.9651   -7.3331   -1.1714 H   0  0  0  0  0  0
   -3.6738   -7.4113   -0.8326 H   0  0  0  0  0  0
   -3.6995   -5.1351    0.0118 H   0  0  0  0  0  0
   -2.9440   -5.1273   -1.5689 H   0  0  0  0  0  0
    3.0562   -1.2912    2.9221 N   0  0  0  0  0  0
    3.2816   -0.2863    2.3943 C   0  0  0  0  0  0
    3.5688    0.9958    1.7211 C   0  0  1  0  0  0
    3.6310    0.8707    0.1888 C   0  0  0  0  0  0
    2.1395    1.2434    0.1371 C   0  0  2  0  0  0
    2.3166    1.8688    1.5323 C   0  0  0  0  0  0
    1.2274    0.1103    0.0612 N   0  0  0  0  0  0
    4.4215    1.4862    2.1912 H   0  0  0  0  0  0
    1.8931    1.9372   -0.6661 H   0  0  0  0  0  0
    4.2780    1.6153   -0.2787 H   0  0  0  0  0  0
    3.8964   -0.1083   -0.2140 H   0  0  0  0  0  0
    1.4963    1.7121    2.2351 H   0  0  0  0  0  0
    2.5351    2.9376    1.4998 H   0  0  0  0  0  0
    1.6879   -0.7501    0.3243 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  3  0  0  0
 37 38  1  0  0  0
 38 41  1  0  0  0
 38 39  1  0  0  0
 38 43  1  0  0  0
 39 40  1  0  0  0
 39 45  1  0  0  0
 39 46  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 44  1  0  0  0
 41 47  1  0  0  0
 41 48  1  0  0  0
 42 49  1  0  0  0
M  END
> <s_m_entry_id>
7571

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34103.9233127793

> <r_psp_Prime_Solv_GB>
-5187.52110123261

> <r_psp_Prime_Coulomb>
-26464.6503307499

> <r_psp_Prime_vdW>
-4060.99317016063

> <r_psp_Prime_Covalent>
4431.09668613583

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.46339871704

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.13946406736

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.262399409616

> <r_psp_Prime_Bond_SGB>
49972.4421380711

> <r_psp_Prime_Angle_Covalent>
2226.60610589091

> <r_psp_Prime_Angle_SGB>
-21649.9287634642

> <r_psp_Prime_Torsion_Covalent>
1737.2281808353

> <r_psp_Prime_NB14_LJ>
4238.21763868962

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25565.5425974353

> <r_psp_Prime_NB14_SGB>
-15623.6790412922

> <r_psp_Prime_NBShort_LJ>
-7884.50470974333

> <r_psp_Prime_NBShort_Lipo>
-2175.46339871704

> <r_psp_Prime_NBShort_Elec>
-53047.4427839284

> <r_psp_Prime_NBShort_SGB>
18020.5295160558

> <r_psp_Prime_NBLong_LJ>
-414.706099106924

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.24985574323

> <r_psp_Prime_NBLong_SGB>
-1162.73270727682

> <r_psp_Prime_Self_SGB>
-34744.1522433264

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
495

> <i_lp_mmshare_version>
53156

> <s_epik_input>
TiNDW0NASF0xW0NIMl1bQ0BIXShbQ0gyXTEpW05IXWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
53.98956

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,89936468-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
339

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.9790191720421

> <r_i_glide_ligand_efficiency>
-0.359160766881684

> <r_i_glide_ligand_efficiency_sa>
-1.05019245210537

> <r_i_glide_ligand_efficiency_ln>
-2.12829662326518

> <r_i_glide_gscore>
-8.9790191720421

> <r_i_glide_evdw>
-49.4051132202148

> <r_i_glide_ecoul>
-0.737926125526428

> <r_i_glide_energy>
-50.1430393457413

> <r_i_glide_einternal>
3.75070261955261

> <r_i_glide_emodel>
-75.0976073206752

> <i_i_glide_confnum>
81

> <i_i_glide_posenum>
129

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
89936468

> <s_rge_R1_s_m_title>
89936468

> <s_rge_R1_s_m_entry_id>
16218

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.157

> <s_rge_R1_s_m_smiles>
[*]NC(C1)CC1C#N

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
93

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
157

> <r_rge_R1_r_sd_MW>
96.1304

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
49.81

> <i_rge_R1_i_sd_ChiralCenterCount>
2

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.2679

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
N#CC1CC(C1)N

> <i_rge_R1_i_sd_canvasUID>
103

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
N#CC1CC(C1)N

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
d4af04cb2cf5f362683b9de1f510e691015acd9917ecec7eff72e4db

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-45.2353417828417

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.90196396435203

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.35409907329267

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0418589841790435

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.4334790657376

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
30.2218735609849

> <r_psp_MMGBSA_dG_Bind_vdW>
-49.434012402759

> <r_psp_Lig_Strain_Energy>
3.55938298484833

> <r_psp_Lig_Strain_Coulomb>
0.12514933511882

> <r_psp_Lig_Strain_Covalent>
1.35429994140633

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0305587170541544

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.171202989992935

> <r_psp_Lig_Strain_vdW>
2.2205779812619

> <r_psp_Ligand_Energy>
36.5630697373515

> <r_psp_Ligand_Coulomb>
-1.83255284256702

> <r_psp_Ligand_Covalent>
39.336061241125

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.50528731381791

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.1911944310099

> <r_psp_Ligand_vdW>
11.7560430836214

> <r_psp_Complex_Energy>
-34103.9233127793

> <r_psp_Complex_Coulomb>
-26464.6503307499

> <r_psp_Complex_Covalent>
4431.09668613583

> <r_psp_Complex_Hbond>
-550.13946406736

> <r_psp_Complex_Lipo>
-2175.46339871704

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.52110123261

> <r_psp_Complex_vdW>
-4060.99317016063

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.794724767642

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.02711329951126

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0418589841788162

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.4640377827868

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
30.3930765509804

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-51.6545903840251

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.80941367131367

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.7141205069705

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.722131596337

> <r_i_glide_lipo>
-4.72275358110973

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.50962638240958

> <r_i_glide_erotb>
0.834305371316917

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
330

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   336.436

> <r_qp_dipole>
     5.077

> <r_qp_SASA>
   677.225

> <r_qp_FOSA>
   386.443

> <r_qp_FISA>
   101.814

> <r_qp_PISA>
   188.968

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1165.302

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0221222

> <r_qp_ACxDN^.5/SA>
   0.0083530

> <r_qp_glob>
   0.7907833

> <r_qp_QPpolrz>
    39.076

> <r_qp_QPlogPC16>
    11.570

> <r_qp_QPlogPoct>
    17.836

> <r_qp_QPlogPw>
     9.093

> <r_qp_QPlogPo/w>
     3.710

> <r_qp_QPlogS>
    -5.954

> <r_qp_CIQPlogS>
    -4.566

> <r_qp_QPlogHERG>
    -6.545

> <r_qp_QPPCaco>
   267.484

> <r_qp_QPlogBB>
    -0.425

> <r_qp_QPPMDCK>
   131.585

> <r_qp_QPlogKp>
    -4.313

> <r_qp_IP(eV)>
     7.514

> <r_qp_EA(eV)>
     0.271

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.711

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    92.112

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    84.493

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
1.81808568987181e-005

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,89936792
                    3D
 Structure written by MMmdl.
 49 52  0  0  1  0            999 V2000
   -3.3587   -1.7438   -0.1482 C   0  0  0  0  0  0
   -2.2803   -0.8530   -0.1055 C   0  0  0  0  0  0
   -0.9278   -1.2937   -0.1701 C   0  0  0  0  0  0
   -0.6679   -2.6703   -0.2775 C   0  0  0  0  0  0
   -1.7414   -3.5582   -0.3194 C   0  0  0  0  0  0
   -3.0555   -3.1016   -0.2571 C   0  0  0  0  0  0
   -0.1182   -0.1117   -0.1000 C   0  0  0  0  0  0
   -0.9490    1.0059    0.0070 C   0  0  0  0  0  0
   -2.2441    0.5224    0.0066 N   0  0  0  0  0  0
   -0.6027    2.4046    0.1707 C   0  0  0  0  0  0
   -1.6217    3.2704   -0.0056 N   0  0  0  0  0  0
    0.5486    2.7532    0.4371 O   0  0  0  0  0  0
   -1.5379    4.7275    0.1188 C   0  0  0  0  0  0
   -2.7023    5.4635   -0.5875 C   0  0  0  0  0  0
   -2.6388    6.9975   -0.4498 C   0  0  0  0  0  0
   -2.4807    7.4434    1.0125 C   0  0  0  0  0  0
   -1.2519    6.7879    1.6630 C   0  0  0  0  0  0
   -1.2834    5.2502    1.5585 C   0  0  0  0  0  0
   -4.3831   -1.4050   -0.0975 H   0  0  0  0  0  0
    0.3464   -3.0384   -0.3266 H   0  0  0  0  0  0
   -1.5512   -4.6186   -0.4017 H   0  0  0  0  0  0
   -3.8624   -3.8192   -0.2925 H   0  0  0  0  0  0
   -3.0398    1.1380    0.0900 H   0  0  0  0  0  0
   -2.5456    2.8960   -0.1617 H   0  0  0  0  0  0
   -0.6531    5.0263   -0.4498 H   0  0  0  0  0  0
   -2.7301    5.1982   -1.6455 H   0  0  0  0  0  0
   -3.6458    5.1293   -0.1526 H   0  0  0  0  0  0
   -1.8002    7.3775   -1.0356 H   0  0  0  0  0  0
   -3.5353    7.4459   -0.8796 H   0  0  0  0  0  0
   -2.3927    8.5293    1.0625 H   0  0  0  0  0  0
   -3.3781    7.1826    1.5759 H   0  0  0  0  0  0
   -0.3469    7.1625    1.1821 H   0  0  0  0  0  0
   -1.1824    7.0862    2.7098 H   0  0  0  0  0  0
   -2.0794    4.8859    2.2099 H   0  0  0  0  0  0
   -0.3476    4.8507    1.9513 H   0  0  0  0  0  0
    2.7510   -1.2470    3.2745 C   0  0  0  0  0  0
    1.6147   -0.8833    2.3073 C   0  0  0  0  0  0
    2.1045   -0.4603    0.9315 C   0  0  0  0  0  0
    3.3694   -0.2998    0.3816 C   0  0  0  0  0  0
    3.1693    0.1186   -0.9356 C   0  0  0  0  0  0
    1.8966    0.2230   -1.2322 N   0  0  0  0  0  0
    1.2581   -0.1222   -0.1040 N   0  0  0  0  0  0
    2.3557   -1.5454    4.2457 H   0  0  0  0  0  0
    3.4210   -0.4016    3.4353 H   0  0  0  0  0  0
    3.3469   -2.0761    2.8908 H   0  0  0  0  0  0
    0.9450   -1.7395    2.2195 H   0  0  0  0  0  0
    1.0177   -0.0846    2.7495 H   0  0  0  0  0  0
    4.3177   -0.4621    0.8724 H   0  0  0  0  0  0
    3.9413    0.3405   -1.6578 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 46  1  0  0  0
 37 47  1  0  0  0
 38 42  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 39 48  1  0  0  0
 40 41  2  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
M  END
> <s_m_entry_id>
7922

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34106.9665933619

> <r_psp_Prime_Solv_GB>
-5189.51794581169

> <r_psp_Prime_Coulomb>
-26454.888903182

> <r_psp_Prime_vdW>
-4064.91413078266

> <r_psp_Prime_Covalent>
4422.77321760805

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2174.06778070872

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.098516497299

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.804199841515

> <r_psp_Prime_Bond_SGB>
49971.1085432929

> <r_psp_Prime_Angle_Covalent>
2224.09075154095

> <r_psp_Prime_Angle_SGB>
-21650.9043293731

> <r_psp_Prime_Torsion_Covalent>
1730.87826622559

> <r_psp_Prime_NB14_LJ>
4236.95891477441

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25598.4463998913

> <r_psp_Prime_NB14_SGB>
-15632.0834814533

> <r_psp_Prime_NBShort_LJ>
-7887.08203273577

> <r_psp_Prime_NBShort_Lipo>
-2174.06778070872

> <r_psp_Prime_NBShort_Elec>
-53072.3177934307

> <r_psp_Prime_NBShort_SGB>
18026.8908135719

> <r_psp_Prime_NBLong_LJ>
-414.791012821303

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.98249035742

> <r_psp_Prime_NBLong_SGB>
-1163.31444738145

> <r_psp_Prime_Self_SGB>
-34741.2150444687

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
846

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11bQ0gyXWMxW2NIXVtjSF1ubjEtYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0001

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0001

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.500428

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,89936792-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
346

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.1123223451576

> <r_i_glide_ligand_efficiency>
-0.324492893806304

> <r_i_glide_ligand_efficiency_sa>
-0.948822976395609

> <r_i_glide_ligand_efficiency_ln>
-1.92286350248553

> <r_i_glide_gscore>
-8.1123223451576

> <r_i_glide_evdw>
-42.6865310668945

> <r_i_glide_ecoul>
0.889293611049652

> <r_i_glide_energy>
-41.7972374558449

> <r_i_glide_einternal>
2.09668493270874

> <r_i_glide_emodel>
-61.0373227595726

> <i_i_glide_confnum>
62

> <i_i_glide_posenum>
284

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
89936792

> <s_rge_R1_s_m_title>
89936792

> <s_rge_R1_s_m_entry_id>
16225

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.160

> <s_rge_R1_s_m_smiles>
[*]n1nccc1CC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
95

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
160

> <r_rge_R1_r_sd_MW>
96.1304

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
28.68

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.7529

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CCc1ccn[nH]1

> <i_rge_R1_i_sd_canvasUID>
106

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CCc1ccn[nH]1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
21623a86c3078323b1bc8b8ee3a15de6abfa15a6390f51163ef9be70

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-33.0837568318966

> <r_psp_MMGBSA_dG_Bind_Coulomb>
5.47067532188885

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.70108936248835

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.000911414117581444

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.0587327354851

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
27.8592247717634

> <r_psp_MMGBSA_dG_Bind_vdW>
-50.0551021383421

> <r_psp_Lig_Strain_Energy>
7.82708612990395

> <r_psp_Lig_Strain_Coulomb>
-0.826855699271839

> <r_psp_Lig_Strain_Covalent>
5.70129023060244

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0835336545840033

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.0995351875287582

> <r_psp_Lig_Strain_vdW>
3.13572044068609

> <r_psp_Ligand_Energy>
21.3682042038272

> <r_psp_Ligand_Coulomb>
-1.44376456087731

> <r_psp_Ligand_Covalent>
26.6656024241525

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.48441563575372

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.8253902208641

> <r_psp_Ligand_vdW>
8.45617219716981

> <r_psp_Complex_Energy>
-34106.9665933619

> <r_psp_Complex_Coulomb>
-26454.888903182

> <r_psp_Complex_Covalent>
4422.77321760805

> <r_psp_Complex_Hbond>
-550.098516497299

> <r_psp_Complex_Lipo>
-2174.06778070872

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.51794581169

> <r_psp_Complex_vdW>
-4064.91413078266

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-40.9108429617481

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
6.29753102111863

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00091141411735407

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.9751990808959

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
27.9587599592933

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-53.1908225790326

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.32335027327586

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.9850254099138

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-7.84184180934744

> <r_i_glide_lipo>
-4.38605392640018

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.39278020412367

> <r_i_glide_erotb>
0.667444297053534

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1716

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   336.436

> <r_qp_dipole>
     8.499

> <r_qp_SASA>
   652.058

> <r_qp_FOSA>
   349.437

> <r_qp_FISA>
    62.576

> <r_qp_PISA>
   240.046

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1145.911

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0630404

> <r_qp_ACxDN^.5/SA>
   0.0075910

> <r_qp_glob>
   0.8121686

> <r_qp_QPpolrz>
    40.072

> <r_qp_QPlogPC16>
    11.444

> <r_qp_QPlogPoct>
    18.514

> <r_qp_QPlogPw>
     9.062

> <r_qp_QPlogPo/w>
     4.651

> <r_qp_QPlogS>
    -6.208

> <r_qp_CIQPlogS>
    -5.353

> <r_qp_QPlogHERG>
    -5.716

> <r_qp_QPPCaco>
  2526.357

> <r_qp_QPlogBB>
    -0.250

> <r_qp_QPPMDCK>
  1347.098

> <r_qp_QPlogKp>
    -1.539

> <r_qp_IP(eV)>
     8.731

> <r_qp_EA(eV)>
     0.796

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.841

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    64.899

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0060183855716959

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,89936792
                    3D
 Structure written by MMmdl.
 49 52  0  0  1  0            999 V2000
   -3.3298   -1.6875   -0.0932 C   0  0  0  0  0  0
   -2.2661   -0.7798   -0.0422 C   0  0  0  0  0  0
   -0.9032   -1.1924   -0.0403 C   0  0  0  0  0  0
   -0.6252   -2.5703   -0.0985 C   0  0  0  0  0  0
   -1.6816   -3.4779   -0.1512 C   0  0  0  0  0  0
   -3.0035   -3.0424   -0.1481 C   0  0  0  0  0  0
   -0.0900   -0.0024    0.0190 C   0  0  0  0  0  0
   -0.9696    1.0909    0.0425 C   0  0  0  0  0  0
   -2.2563    0.5932    0.0193 N   0  0  0  0  0  0
   -0.6824    2.5029    0.1939 C   0  0  0  0  0  0
   -1.6331    3.3275   -0.2909 N   0  0  0  0  0  0
    0.3596    2.8968    0.7199 O   0  0  0  0  0  0
   -1.6024    4.7907   -0.2463 C   0  0  0  0  0  0
   -2.5434    5.4465   -1.2859 C   0  0  0  0  0  0
   -2.5453    6.9870   -1.2371 C   0  0  0  0  0  0
   -2.7900    7.5234    0.1826 C   0  0  0  0  0  0
   -1.7702    6.9470    1.1782 C   0  0  0  0  0  0
   -1.7519    5.4057    1.1714 C   0  0  0  0  0  0
   -4.3602   -1.3635   -0.0919 H   0  0  0  0  0  0
    0.3932   -2.9294   -0.1053 H   0  0  0  0  0  0
   -1.4718   -4.5366   -0.1967 H   0  0  0  0  0  0
   -3.7975   -3.7735   -0.1903 H   0  0  0  0  0  0
   -3.0618    1.2007    0.0560 H   0  0  0  0  0  0
   -2.4780    2.9167   -0.6591 H   0  0  0  0  0  0
   -0.6011    5.0817   -0.5749 H   0  0  0  0  0  0
   -2.2794    5.1190   -2.2929 H   0  0  0  0  0  0
   -3.5641    5.1072   -1.1002 H   0  0  0  0  0  0
   -1.5885    7.3613   -1.6052 H   0  0  0  0  0  0
   -3.3036    7.3774   -1.9170 H   0  0  0  0  0  0
   -2.7353    8.6127    0.1828 H   0  0  0  0  0  0
   -3.8013    7.2673    0.5029 H   0  0  0  0  0  0
   -0.7746    7.3194    0.9314 H   0  0  0  0  0  0
   -1.9873    7.3100    2.1837 H   0  0  0  0  0  0
   -2.6893    5.0573    1.6082 H   0  0  0  0  0  0
   -0.9513    5.0582    1.8260 H   0  0  0  0  0  0
    5.4980   -1.9350   -0.1195 C   0  0  0  0  0  0
    4.8627   -0.9983    0.9174 C   0  0  0  0  0  0
    3.5116   -0.4851    0.4720 C   0  0  0  0  0  0
    2.2107   -0.8491    0.7736 C   0  0  0  0  0  0
    1.3745    0.0016    0.0352 C   0  0  0  0  0  0
    2.0814    0.8405   -0.6915 N   0  0  0  0  0  0
    3.3557    0.5432   -0.4196 N   0  0  0  0  0  0
    4.1197    1.0450   -0.8485 H   0  0  0  0  0  0
    6.4694   -2.2938    0.2220 H   0  0  0  0  0  0
    5.6479   -1.4274   -1.0731 H   0  0  0  0  0  0
    4.8681   -2.8062   -0.3037 H   0  0  0  0  0  0
    4.7687   -1.5279    1.8660 H   0  0  0  0  0  0
    5.5406   -0.1662    1.1127 H   0  0  0  0  0  0
    1.9021   -1.6331    1.4493 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 46  1  0  0  0
 37 38  1  0  0  0
 37 47  1  0  0  0
 37 48  1  0  0  0
 38 42  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 39 49  1  0  0  0
 40 41  2  0  0  0
 41 42  1  0  0  0
 42 43  1  0  0  0
M  END
> <s_m_entry_id>
7771

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34135.2946374608

> <r_psp_Prime_Solv_GB>
-5184.46359058656

> <r_psp_Prime_Coulomb>
-26487.408137874

> <r_psp_Prime_vdW>
-4061.27503531651

> <r_psp_Prime_Covalent>
4420.08851858627

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.3453073642

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.638550918159

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.293391805967

> <r_psp_Prime_Bond_SGB>
49965.7949760312

> <r_psp_Prime_Angle_Covalent>
2224.85301765039

> <r_psp_Prime_Angle_SGB>
-21651.848631974

> <r_psp_Prime_Torsion_Covalent>
1727.94210912992

> <r_psp_Prime_NB14_LJ>
4239.190308295

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25555.7390974975

> <r_psp_Prime_NB14_SGB>
-15618.6757160583

> <r_psp_Prime_NBShort_LJ>
-7885.64705076947

> <r_psp_Prime_NBShort_Lipo>
-2175.3453073642

> <r_psp_Prime_NBShort_Elec>
-53060.8723592235

> <r_psp_Prime_NBShort_SGB>
18017.8019089846

> <r_psp_Prime_NBLong_LJ>
-414.818292842045

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.72512385196

> <r_psp_Prime_NBLong_SGB>
-1159.15220462423

> <r_psp_Prime_Self_SGB>
-34738.3839229459

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
695

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKG5bbkhdMylbY0hdYzNbQ0gyXVtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0001

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0001

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
33.722636

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,89936792-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
345

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-9.19106996703227

> <r_i_glide_ligand_efficiency>
-0.367642798681291

> <r_i_glide_ligand_efficiency_sa>
-1.07499406351689

> <r_i_glide_ligand_efficiency_ln>
-2.17855901632739

> <r_i_glide_gscore>
-9.19106996703227

> <r_i_glide_evdw>
-42.0505104064941

> <r_i_glide_ecoul>
-2.87427592277527

> <r_i_glide_energy>
-44.9247863292694

> <r_i_glide_einternal>
4.76456069946289

> <r_i_glide_emodel>
-66.1211317266008

> <i_i_glide_confnum>
72

> <i_i_glide_posenum>
132

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
89936792

> <s_rge_R1_s_m_title>
89936792

> <s_rge_R1_s_m_entry_id>
16224

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.160

> <s_rge_R1_s_m_smiles>
[*]c1cc([nH]n1)CC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
95

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
160

> <r_rge_R1_r_sd_MW>
96.1304

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
28.68

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.7529

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CCc1ccn[nH]1

> <i_rge_R1_i_sd_canvasUID>
106

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CCc1ccn[nH]1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
da0be6d388557fbe738f3dea3187655591c003ceef3f379e3ce4c854

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-43.1306037191462

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-7.76377292930556

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.36134967671296

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.540945834977947

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.9553122208222

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
32.518783637438

> <r_psp_MMGBSA_dG_Bind_vdW>
-48.7507060480953

> <r_psp_Lig_Strain_Energy>
8.16126953471094

> <r_psp_Lig_Strain_Coulomb>
1.7038071963974

> <r_psp_Lig_Strain_Covalent>
4.36155054482464

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.15485966569895

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.156385278145862

> <r_psp_Lig_Strain_vdW>
2.09743740593583

> <r_psp_Ligand_Energy>
3.08700699218751

> <r_psp_Ligand_Coulomb>
-20.7285510017284

> <r_psp_Ligand_Covalent>
25.3206430881512

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.8653628059001

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.4305938614057

> <r_psp_Ligand_vdW>
10.7908715730705

> <r_psp_Complex_Energy>
-34135.2946374608

> <r_psp_Complex_Coulomb>
-26487.408137874

> <r_psp_Complex_Covalent>
4420.08851858627

> <r_psp_Complex_Hbond>
-550.638550918159

> <r_psp_Complex_Lipo>
-2175.3453073642

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5184.46359058656

> <r_psp_Complex_vdW>
-4061.27503531651

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-51.2918732538092

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-9.46758012574355

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.54094583497772

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.1101718865161

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
32.6751689155853

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.8481434540358

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.72522414876585

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.58783622314877

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.2232456013312

> <r_i_glide_lipo>
-4.49009621723579

> <r_i_glide_hbond>
-0.0965418868134493

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.73820925129557

> <r_i_glide_erotb>
0.667444297053534

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
171

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   336.436

> <r_qp_dipole>
     2.742

> <r_qp_SASA>
   669.896

> <r_qp_FOSA>
   376.112

> <r_qp_FISA>
    91.220

> <r_qp_PISA>
   202.564

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1153.009

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0065226

> <r_qp_ACxDN^.5/SA>
   0.0090494

> <r_qp_glob>
   0.7938035

> <r_qp_QPpolrz>
    39.998

> <r_qp_QPlogPC16>
    11.693

> <r_qp_QPlogPoct>
    19.176

> <r_qp_QPlogPw>
    10.509

> <r_qp_QPlogPo/w>
     4.220

> <r_qp_QPlogS>
    -6.291

> <r_qp_CIQPlogS>
    -5.228

> <r_qp_QPlogHERG>
    -5.834

> <r_qp_QPPCaco>
  1351.627

> <r_qp_QPlogBB>
    -0.582

> <r_qp_QPPMDCK>
   685.158

> <r_qp_QPlogKp>
    -2.199

> <r_qp_IP(eV)>
     8.139

> <r_qp_EA(eV)>
     0.310

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.740

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    76.145

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0010896999753606

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,89936792
                    3D
 Structure written by MMmdl.
 49 52  0  0  1  0            999 V2000
   -3.3236    1.7546   -0.2828 C   0  0  0  0  0  0
   -2.2567    0.8523   -0.2074 C   0  0  0  0  0  0
   -0.8961    1.2710   -0.2197 C   0  0  0  0  0  0
   -0.6220    2.6465   -0.3244 C   0  0  0  0  0  0
   -1.6816    3.5482   -0.4017 C   0  0  0  0  0  0
   -3.0021    3.1083   -0.3793 C   0  0  0  0  0  0
   -0.0802    0.0879   -0.1154 C   0  0  0  0  0  0
   -0.9503   -1.0097   -0.0752 C   0  0  0  0  0  0
   -2.2401   -0.5191   -0.1091 N   0  0  0  0  0  0
   -0.6452   -2.4172    0.0903 C   0  0  0  0  0  0
   -1.6235   -3.2601   -0.2994 N   0  0  0  0  0  0
    0.4383   -2.7933    0.5399 O   0  0  0  0  0  0
   -1.5755   -4.7220   -0.2255 C   0  0  0  0  0  0
   -1.5900   -5.3074    1.2124 C   0  0  0  0  0  0
   -1.5904   -6.8484    1.2526 C   0  0  0  0  0  0
   -2.6899   -7.4552    0.3663 C   0  0  0  0  0  0
   -2.5811   -6.9479   -1.0806 C   0  0  0  0  0  0
   -2.5993   -5.4086   -1.1623 C   0  0  0  0  0  0
   -4.3528    1.4271   -0.2686 H   0  0  0  0  0  0
    0.3962    3.0062   -0.3439 H   0  0  0  0  0  0
   -1.4753    4.6056   -0.4799 H   0  0  0  0  0  0
   -3.7984    3.8356   -0.4401 H   0  0  0  0  0  0
   -3.0429   -1.1291   -0.0601 H   0  0  0  0  0  0
   -2.5001   -2.8647   -0.6053 H   0  0  0  0  0  0
   -0.6046   -5.0119   -0.6364 H   0  0  0  0  0  0
   -0.7377   -4.9388    1.7848 H   0  0  0  0  0  0
   -2.4881   -4.9582    1.7243 H   0  0  0  0  0  0
   -0.6175   -7.2174    0.9234 H   0  0  0  0  0  0
   -1.7112   -7.1916    2.2809 H   0  0  0  0  0  0
   -2.6234   -8.5437    0.3840 H   0  0  0  0  0  0
   -3.6705   -7.2013    0.7720 H   0  0  0  0  0  0
   -1.6576   -7.3218   -1.5259 H   0  0  0  0  0  0
   -3.3934   -7.3608   -1.6802 H   0  0  0  0  0  0
   -3.6025   -5.0734   -0.8935 H   0  0  0  0  0  0
   -2.4297   -5.1016   -2.1956 H   0  0  0  0  0  0
    2.5150    1.2273    3.2572 C   0  0  0  0  0  0
    1.9810    1.7526    1.9168 C   0  0  0  0  0  0
    2.2242    0.7876    0.7729 C   0  0  0  0  0  0
    1.3789    0.0790   -0.0764 C   0  0  0  0  0  0
    2.2433   -0.6548   -0.9033 C   0  0  0  0  0  0
    3.5097   -0.4494   -0.6353 N   0  0  0  0  0  0
    3.4854    0.4217    0.3754 N   0  0  0  0  0  0
    4.3354    0.7636    0.7999 H   0  0  0  0  0  0
    2.3080    1.9328    4.0625 H   0  0  0  0  0  0
    3.5936    1.0700    3.2236 H   0  0  0  0  0  0
    2.0490    0.2770    3.5211 H   0  0  0  0  0  0
    0.9151    1.9520    2.0270 H   0  0  0  0  0  0
    2.4400    2.7176    1.6992 H   0  0  0  0  0  0
    1.9392   -1.3289   -1.6906 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 46  1  0  0  0
 37 38  1  0  0  0
 37 47  1  0  0  0
 37 48  1  0  0  0
 38 42  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 40 41  2  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 42 43  1  0  0  0
M  END
> <s_m_entry_id>
7708

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34124.6551470514

> <r_psp_Prime_Solv_GB>
-5188.4004365129

> <r_psp_Prime_Coulomb>
-26472.2582616995

> <r_psp_Prime_vdW>
-4059.89680193781

> <r_psp_Prime_Covalent>
4420.28160906405

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.01145365408

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.117268323582

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.258965655334

> <r_psp_Prime_Bond_SGB>
49966.5128560232

> <r_psp_Prime_Angle_Covalent>
2223.23502383771

> <r_psp_Prime_Angle_SGB>
-21650.0012402424

> <r_psp_Prime_Torsion_Covalent>
1728.787619571

> <r_psp_Prime_NB14_LJ>
4236.31664661367

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25570.970160238

> <r_psp_Prime_NB14_SGB>
-15624.6276109489

> <r_psp_Prime_NBShort_LJ>
-7881.35892195077

> <r_psp_Prime_NBShort_Lipo>
-2178.01145365408

> <r_psp_Prime_NBShort_Elec>
-53060.4841057661

> <r_psp_Prime_NBShort_SGB>
18024.7460700082

> <r_psp_Prime_NBLong_LJ>
-414.854526600706

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.25568382857

> <r_psp_Prime_NBLong_SGB>
-1165.30575877963

> <r_psp_Prime_Self_SGB>
-34739.7247525733

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
632

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKGMzW0NIMl1bQ0gzXSlbY0hdbltuSF0zKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0001

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0001

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
33.377294

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,89936792-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
344

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.37973240154482

> <r_i_glide_ligand_efficiency>
-0.335189296061793

> <r_i_glide_ligand_efficiency_sa>
-0.98009944629216

> <r_i_glide_ligand_efficiency_ln>
-1.98624769948203

> <r_i_glide_gscore>
-8.37973240154482

> <r_i_glide_evdw>
-39.795337677002

> <r_i_glide_ecoul>
-0.187117293477058

> <r_i_glide_energy>
-39.982454970479

> <r_i_glide_einternal>
1.62881302833557

> <r_i_glide_emodel>
-58.2556344430432

> <i_i_glide_confnum>
47

> <i_i_glide_posenum>
30

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
89936792

> <s_rge_R1_s_m_title>
89936792

> <s_rge_R1_s_m_entry_id>
16223

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.160

> <s_rge_R1_s_m_smiles>
[*]c1c(CC)[nH]nc1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
95

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
160

> <r_rge_R1_r_sd_MW>
96.1304

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
28.68

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.7529

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CCc1ccn[nH]1

> <i_rge_R1_i_sd_canvasUID>
106

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CCc1ccn[nH]1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
b3731fdb385a7ca1accf8f0605fa66d8e22290093b90538ea500afbf

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-43.1773747464467

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.51693568384871

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.06875330442381

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0196632404009733

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.3612115494584

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
29.4481003205274

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.7964178975926

> <r_psp_Lig_Strain_Energy>
6.53459482358005

> <r_psp_Lig_Strain_Coulomb>
-1.63965396110349

> <r_psp_Lig_Strain_Covalent>
4.06895417253708

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0796049265875576

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.585985610607821

> <r_psp_Lig_Strain_vdW>
3.5989139281262

> <r_psp_Ligand_Energy>
13.7732684288421

> <r_psp_Ligand_Coulomb>
-7.82551207266185

> <r_psp_Ligand_Covalent>
25.8063299382141

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.12560976714342

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.2967564708414

> <r_psp_Ligand_vdW>
9.21481680127467

> <r_psp_Complex_Energy>
-34124.6551470514

> <r_psp_Complex_Coulomb>
-26472.2582616995

> <r_psp_Complex_Covalent>
4420.28160906405

> <r_psp_Complex_Hbond>
-550.117268323582

> <r_psp_Complex_Lipo>
-2178.01145365408

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.4004365129

> <r_psp_Complex_vdW>
-4059.89680193781

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.711969569973

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.87728172278366

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.019663240400746

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.2816066228661

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.8621147099211

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.3953318257236

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.72709498985787

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.5906424847868

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.234331736416

> <r_i_glide_lipo>
-4.97425988055044

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.05508234017625

> <r_i_glide_erotb>
0.667444297053534

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1268

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   336.436

> <r_qp_dipole>
     6.142

> <r_qp_SASA>
   654.729

> <r_qp_FOSA>
   354.002

> <r_qp_FISA>
   103.680

> <r_qp_PISA>
   197.048

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1139.678

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0331010

> <r_qp_ACxDN^.5/SA>
   0.0092591

> <r_qp_glob>
   0.8059192

> <r_qp_QPpolrz>
    39.411

> <r_qp_QPlogPC16>
    11.600

> <r_qp_QPlogPoct>
    19.434

> <r_qp_QPlogPw>
    10.520

> <r_qp_QPlogPo/w>
     4.050

> <r_qp_QPlogS>
    -6.024

> <r_qp_CIQPlogS>
    -5.228

> <r_qp_QPlogHERG>
    -5.612

> <r_qp_QPPCaco>
  1029.691

> <r_qp_QPlogBB>
    -0.682

> <r_qp_QPPMDCK>
   510.604

> <r_qp_QPlogKp>
    -2.448

> <r_qp_IP(eV)>
     8.197

> <r_qp_EA(eV)>
     0.424

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.710

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    77.762

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.001134245399492

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,89938679
                    3D
 Structure written by MMmdl.
 44 47  0  0  1  0            999 V2000
   -3.3257   -1.4314   -0.2854 C   0  0  0  0  0  0
   -2.1869   -0.6206   -0.2243 C   0  0  0  0  0  0
   -0.8827   -1.1524   -0.0109 C   0  0  0  0  0  0
   -0.7400   -2.5398    0.1562 C   0  0  0  0  0  0
   -1.8735   -3.3487    0.1003 C   0  0  0  0  0  0
   -3.1360   -2.8035   -0.1179 C   0  0  0  0  0  0
    0.0279   -0.0419   -0.0320 C   0  0  0  0  0  0
   -0.7268    1.1262   -0.1712 C   0  0  0  0  0  0
   -2.0402    0.7451   -0.3387 N   0  0  0  0  0  0
   -0.3085    2.5047   -0.2710 C   0  0  0  0  0  0
    0.9266    2.7464    0.2065 N   0  0  0  0  0  0
   -1.0498    3.3728   -0.7366 O   0  0  0  0  0  0
    1.6124    4.0387    0.2102 C   0  0  0  0  0  0
    2.7777    4.0955    1.2276 C   0  0  0  0  0  0
    3.5385    5.4358    1.2254 C   0  0  0  0  0  0
    3.9868    5.8463   -0.1862 C   0  0  0  0  0  0
    2.7942    5.8967   -1.1544 C   0  0  0  0  0  0
    2.0148    4.5674   -1.1929 C   0  0  0  0  0  0
   -4.3117   -1.0222   -0.4494 H   0  0  0  0  0  0
    0.2312   -2.9791    0.3284 H   0  0  0  0  0  0
   -1.7712   -4.4166    0.2280 H   0  0  0  0  0  0
   -3.9922   -3.4612   -0.1554 H   0  0  0  0  0  0
   -2.7720    1.4223   -0.5000 H   0  0  0  0  0  0
    1.4792    1.9537    0.5010 H   0  0  0  0  0  0
    0.8912    4.7655    0.5928 H   0  0  0  0  0  0
    2.4099    3.8922    2.2346 H   0  0  0  0  0  0
    3.4933    3.3072    0.9872 H   0  0  0  0  0  0
    2.8984    6.2148    1.6428 H   0  0  0  0  0  0
    4.4044    5.3704    1.8854 H   0  0  0  0  0  0
    4.4796    6.8186   -0.1519 H   0  0  0  0  0  0
    4.7309    5.1390   -0.5561 H   0  0  0  0  0  0
    2.1202    6.7005   -0.8542 H   0  0  0  0  0  0
    3.1404    6.1519   -2.1567 H   0  0  0  0  0  0
    2.6461    3.8230   -1.6808 H   0  0  0  0  0  0
    1.1322    4.6929   -1.8214 H   0  0  0  0  0  0
    4.3352   -0.3717   -2.0612 F   0  0  0  0  0  0
    3.4368   -0.8008   -1.1760 C   0  0  0  0  0  0
    3.9639   -1.2985   -0.0575 F   0  0  0  0  0  0
    2.0664   -0.1650   -1.1324 C   0  0  1  0  0  0
    2.2533   -1.5311   -1.7593 C   0  0  0  0  0  0
    1.3865   -0.1271    0.1170 O   0  0  0  0  0  0
    1.8615    0.7153   -1.7450 H   0  0  0  0  0  0
    2.1684   -1.6240   -2.8420 H   0  0  0  0  0  0
    1.8800   -2.4145   -1.2428 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 40  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
 40 43  1  0  0  0
 40 44  1  0  0  0
M  END
> <s_m_entry_id>
7818

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34122.9121705906

> <r_psp_Prime_Solv_GB>
-5192.46902022396

> <r_psp_Prime_Coulomb>
-26470.5895822793

> <r_psp_Prime_vdW>
-4060.21806539817

> <r_psp_Prime_Covalent>
4417.2622247402

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2170.47961620062

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.165577241154

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.474927913964

> <r_psp_Prime_Bond_SGB>
49968.3222583472

> <r_psp_Prime_Angle_Covalent>
2225.43111422499

> <r_psp_Prime_Angle_SGB>
-21653.9583190271

> <r_psp_Prime_Torsion_Covalent>
1724.35618260124

> <r_psp_Prime_NB14_LJ>
4236.65599074214

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25549.4459514764

> <r_psp_Prime_NB14_SGB>
-15616.8093754806

> <r_psp_Prime_NBShort_LJ>
-7882.04204718436

> <r_psp_Prime_NBShort_Lipo>
-2170.47961620062

> <r_psp_Prime_NBShort_Elec>
-53036.1099302849

> <r_psp_Prime_NBShort_SGB>
18015.5524184657

> <r_psp_Prime_NBLong_LJ>
-414.83200895595

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.07439652922

> <r_psp_Prime_NBLong_SGB>
-1167.53862598895

> <r_psp_Prime_Self_SGB>
-34738.0373765402

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
742

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE9bQ0BASF0oQzMoRilGKVtDSDJdMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
32.748377

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,89938679-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1495

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.57503112816607

> <r_i_glide_ligand_efficiency>
-0.357292963673586

> <r_i_glide_ligand_efficiency_sa>
-1.0306112455724

> <r_i_glide_ligand_efficiency_ln>
-2.05239843150895

> <r_i_glide_gscore>
-8.57503112816607

> <r_i_glide_evdw>
-44.9902458190918

> <r_i_glide_ecoul>
-1.51102256774902

> <r_i_glide_energy>
-46.5012683868408

> <r_i_glide_einternal>
6.21150827407837

> <r_i_glide_emodel>
-67.9241958021458

> <i_i_glide_confnum>
49

> <i_i_glide_posenum>
64

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
89938679

> <s_rge_R1_s_m_title>
89938679

> <s_rge_R1_s_m_entry_id>
17218

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.633

> <s_rge_R1_s_m_smiles>
[*]O[C@H](C1(F)F)C1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
507

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
633

> <r_rge_R1_r_sd_MW>
94.0601

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.2365

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
FC1(F)[C@H](C1)O

> <i_rge_R1_i_sd_canvasUID>
574

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
FC1(F)[C@H](C1)O

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
3ab8f33b049e3017711de29153ff71b79703d1a5c67d9a95ad6ffd13

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-45.3738326622042

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.41832911116217

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.42440155473287

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0679721579732586

> <r_psp_MMGBSA_dG_Bind_Lipo>
-18.87991275375

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
25.4339841408882

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.8660043348486

> <r_psp_Lig_Strain_Energy>
3.98124627746067

> <r_psp_Lig_Strain_Coulomb>
2.12622867707679

> <r_psp_Lig_Strain_Covalent>
1.42460242284541

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0123645312226444

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.08926331948199

> <r_psp_Lig_Strain_vdW>
1.50731396579782

> <r_psp_Ligand_Energy>
17.7127028054489

> <r_psp_Ligand_Coulomb>
-6.25543922512828

> <r_psp_Ligand_Covalent>
25.4312973640557

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.07507110938797

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.3512240022597

> <r_psp_Ligand_vdW>
10.9631397781692

> <r_psp_Complex_Energy>
-34122.9121705906

> <r_psp_Complex_Coulomb>
-26470.5895822793

> <r_psp_Complex_Covalent>
4417.2622247402

> <r_psp_Complex_Hbond>
-550.165577241154

> <r_psp_Complex_Lipo>
-2170.47961620062

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5192.46902022396

> <r_psp_Complex_vdW>
-4060.21806539817

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.3550789396177

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-7.54455778828196

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0679721579730312

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-18.8922772849673

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
26.5232474603717

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.3733183006511

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.89057636092518

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.83586454138776

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.8600402255769

> <r_i_glide_lipo>
-4.56301385675265

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.37932426365353

> <r_i_glide_erotb>
0.84347266835706

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
935

> <s_rge_R1_s_st_Chirality_1>
4_S_6_2_5_7

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
2

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   334.365

> <r_qp_dipole>
     1.754

> <r_qp_SASA>
   591.080

> <r_qp_FOSA>
   274.929

> <r_qp_FISA>
    63.266

> <r_qp_PISA>
   171.685

> <r_qp_WPSA>
    81.201

> <r_qp_volume>
  1042.651

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0029523

> <r_qp_ACxDN^.5/SA>
   0.0077759

> <r_qp_glob>
   0.8412877

> <r_qp_QPpolrz>
    34.644

> <r_qp_QPlogPC16>
     9.476

> <r_qp_QPlogPoct>
    15.997

> <r_qp_QPlogPw>
     8.016

> <r_qp_QPlogPo/w>
     4.333

> <r_qp_QPlogS>
    -5.393

> <r_qp_CIQPlogS>
    -4.907

> <r_qp_QPlogHERG>
    -4.919

> <r_qp_QPPCaco>
  2488.581

> <r_qp_QPlogBB>
    -0.074

> <r_qp_QPPMDCK>
  3691.004

> <r_qp_QPlogKp>
    -1.697

> <r_qp_IP(eV)>
     8.625

> <r_qp_EA(eV)>
     0.728

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.573

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
    81.201

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    56.136

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0271807381548462

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,89939958
                    3D
 Structure written by MMmdl.
 53 56  0  0  1  0            999 V2000
   -3.4618    1.6758   -0.1563 C   0  0  0  0  0  0
   -2.3642    0.8083   -0.1350 C   0  0  0  0  0  0
   -1.0215    1.2704   -0.0425 C   0  0  0  0  0  0
   -0.7979    2.6571    0.0251 C   0  0  0  0  0  0
   -1.8878    3.5255    0.0056 C   0  0  0  0  0  0
   -3.1898    3.0416   -0.0827 C   0  0  0  0  0  0
   -0.1566    0.1166   -0.0442 C   0  0  0  0  0  0
   -0.9916   -1.0071   -0.1305 C   0  0  0  0  0  0
   -2.2964   -0.5621   -0.1953 N   0  0  0  0  0  0
   -0.6247   -2.4108   -0.1973 C   0  0  0  0  0  0
   -1.6467   -3.2793   -0.0515 N   0  0  0  0  0  0
    0.5455   -2.7649   -0.3519 O   0  0  0  0  0  0
   -1.5418   -4.7399   -0.0774 C   0  0  0  0  0  0
   -2.7607   -5.4441    0.5664 C   0  0  0  0  0  0
   -2.6774   -6.9829    0.5328 C   0  0  0  0  0  0
   -2.3770   -7.5195   -0.8759 C   0  0  0  0  0  0
   -1.0993   -6.8883   -1.4520 C   0  0  0  0  0  0
   -1.1557   -5.3482   -1.4524 C   0  0  0  0  0  0
   -4.4771    1.3140   -0.2270 H   0  0  0  0  0  0
    0.2045    3.0531    0.0934 H   0  0  0  0  0  0
   -1.7203    4.5914    0.0591 H   0  0  0  0  0  0
   -4.0110    3.7434   -0.0962 H   0  0  0  0  0  0
   -3.0743   -1.2005   -0.2752 H   0  0  0  0  0  0
   -2.5846   -2.9101   -0.0040 H   0  0  0  0  0  0
   -0.7100   -4.9913    0.5860 H   0  0  0  0  0  0
   -2.8856   -5.1134    1.5986 H   0  0  0  0  0  0
   -3.6631   -5.1480    0.0288 H   0  0  0  0  0  0
   -1.8990   -7.3172    1.2205 H   0  0  0  0  0  0
   -3.6102   -7.4116    0.9013 H   0  0  0  0  0  0
   -2.2742   -8.6049   -0.8464 H   0  0  0  0  0  0
   -3.2198   -7.3102   -1.5363 H   0  0  0  0  0  0
   -0.2388   -7.2168   -0.8669 H   0  0  0  0  0  0
   -0.9311   -7.2520   -2.4665 H   0  0  0  0  0  0
   -1.8942   -5.0384   -2.1936 H   0  0  0  0  0  0
   -0.1929   -4.9601   -1.7869 H   0  0  0  0  0  0
    3.8196   -1.6865    0.8519 N   0  3  0  0  0  0
    3.4710   -0.3169    1.4535 C   0  0  0  0  0  0
    1.9384   -0.0748    1.4728 C   0  0  2  0  0  0
    1.3647    0.1710    0.0441 C   0  0  0  0  0  0
    1.4870    0.9384    2.5417 C   0  0  0  0  0  0
    0.7554   -0.2203    3.2292 C   0  0  0  0  0  0
    1.2335   -1.1788    2.1913 O   0  0  0  0  0  0
    4.8182   -1.8360    0.8696 H   0  0  0  0  0  0
    3.9010   -0.3667    2.4545 H   0  0  0  0  0  0
    4.0175    0.4134    0.8559 H   0  0  0  0  0  0
    1.7823   -0.5518   -0.6552 H   0  0  0  0  0  0
    1.7311    1.1308   -0.3220 H   0  0  0  0  0  0
    2.2938    1.3748    3.1316 H   0  0  0  0  0  0
    0.8358    1.7339    2.1814 H   0  0  0  0  0  0
    1.1503   -0.5209    4.2004 H   0  0  0  0  0  0
   -0.3343   -0.1769    3.1988 H   0  0  0  0  0  0
    3.4956   -1.7373   -0.1035 H   0  0  0  0  0  0
    3.3676   -2.4174    1.3828 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 52  1  0  0  0
 36 53  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 42  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
M  CHG  1  36   1
M  END
> <s_m_entry_id>
7162

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34117.8004084615

> <r_psp_Prime_Solv_GB>
-5248.02497882181

> <r_psp_Prime_Coulomb>
-26418.8857212504

> <r_psp_Prime_vdW>
-4051.02490366378

> <r_psp_Prime_Covalent>
4422.80309850808

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.91897733193

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.496391914139

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.876087314801

> <r_psp_Prime_Bond_SGB>
49965.7703904485

> <r_psp_Prime_Angle_Covalent>
2231.49251281926

> <r_psp_Prime_Angle_SGB>
-21654.8261232243

> <r_psp_Prime_Torsion_Covalent>
1722.43449837402

> <r_psp_Prime_NB14_LJ>
4239.25389961051

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25590.0785741755

> <r_psp_Prime_NB14_SGB>
-15623.4891700471

> <r_psp_Prime_NBShort_LJ>
-7875.3941169755

> <r_psp_Prime_NBShort_Lipo>
-2175.91897733193

> <r_psp_Prime_NBShort_Elec>
-53061.1835904463

> <r_psp_Prime_NBShort_SGB>
18002.5898005457

> <r_psp_Prime_NBLong_LJ>
-414.884686298793

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1052.21929502043

> <r_psp_Prime_NBLong_SGB>
-1202.13334123829

> <r_psp_Prime_Self_SGB>
-34735.9365353063

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
86

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NAQF0zKFtDSDJdW05IMl0pW0NIMl1bQ0gyXU8zKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0033

> <r_epik_Ionization_Penalty_Charging>
  0.0033

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.00331028659276535

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
27.123333

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,89939958-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
360

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-7.57227746718844

> <r_i_glide_ligand_efficiency>
-0.302891098687537

> <r_i_glide_ligand_efficiency_sa>
-0.885658944358868

> <r_i_glide_ligand_efficiency_ln>
-1.7948566825678

> <r_i_glide_gscore>
-7.57227746718844

> <r_i_glide_evdw>
-38.2065277099609

> <r_i_glide_ecoul>
-1.80735576152802

> <r_i_glide_energy>
-40.013883471489

> <r_i_glide_einternal>
5.57263422012329

> <r_i_glide_emodel>
-53.1252249283055

> <i_i_glide_confnum>
202

> <i_i_glide_posenum>
326

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
89939958

> <s_rge_R1_s_m_title>
89939958

> <s_rge_R1_s_m_entry_id>
16233

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.165

> <s_rge_R1_s_m_smiles>
[*]CC1(CN)CCO1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
99

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
165

> <r_rge_R1_r_sd_MW>
101.1469

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
35.25

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.6638

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NCC1(C)CCO1

> <i_rge_R1_i_sd_canvasUID>
111

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NCC1(C)CCO1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
523588b45c76e420a393023bb97b05f04d76c9197b2a6cf5342d7f0a

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-23.3320116680479

> <r_psp_MMGBSA_dG_Bind_Coulomb>
45.5398730306442

> <r_psp_MMGBSA_dG_Bind_Covalent>
13.3649195853895

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.398786830958102

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.8818987656991

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-18.0260053711381

> <r_psp_MMGBSA_dG_Bind_vdW>
-39.9301133161916

> <r_psp_Lig_Strain_Energy>
13.7420765852566

> <r_psp_Lig_Strain_Coulomb>
0.289771933387655

> <r_psp_Lig_Strain_Covalent>
13.3651204535024

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.082107832326519

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.434713303846166

> <r_psp_Lig_Strain_vdW>
0.439789669886055

> <r_psp_Ligand_Energy>
0.782643940323396

> <r_psp_Ligand_Coulomb>
-5.50978033804085

> <r_psp_Ligand_Covalent>
19.031653101285

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.5124462287466

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-23.447193088078

> <r_psp_Ligand_vdW>
12.2204104939038

> <r_psp_Complex_Energy>
-34117.8004084615

> <r_psp_Complex_Coulomb>
-26418.8857212504

> <r_psp_Complex_Covalent>
4422.80309850808

> <r_psp_Complex_Hbond>
-550.496391914139

> <r_psp_Complex_Lipo>
-2175.91897733193

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5248.02497882181

> <r_psp_Complex_vdW>
-4051.02490366378

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-37.0740882532555

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
45.2501010972155

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.398786830957874

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.9640065980207

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-17.5912920672899

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-40.3699029860823

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-0.933280466721917

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.39992070008288

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-5.53038596929475

> <r_i_glide_lipo>
-3.93198126652233

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.26733471204769

> <r_i_glide_erotb>
0.808468261108831

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2230

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   341.452

> <r_qp_dipole>
     7.269

> <r_qp_SASA>
   636.057

> <r_qp_FOSA>
   387.675

> <r_qp_FISA>
    85.645

> <r_qp_PISA>
   162.738

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1134.016

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0465906

> <r_qp_ACxDN^.5/SA>
   0.0172941

> <r_qp_glob>
   0.8268284

> <r_qp_QPpolrz>
    36.931

> <r_qp_QPlogPC16>
    11.404

> <r_qp_QPlogPoct>
    21.119

> <r_qp_QPlogPw>
    12.892

> <r_qp_QPlogPo/w>
     2.653

> <r_qp_QPlogS>
    -3.317

> <r_qp_CIQPlogS>
    -3.007

> <r_qp_QPlogHERG>
    -5.836

> <r_qp_QPPCaco>
   380.744

> <r_qp_QPlogBB>
    -0.235

> <r_qp_QPPMDCK>
   192.727

> <r_qp_QPlogKp>
    -4.011

> <r_qp_IP(eV)>
     8.454

> <r_qp_EA(eV)>
     0.470

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.195

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    88.670

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    81.152

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0160490864856783

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,89942584
                    3D
 Structure written by MMmdl.
 52 55  0  0  1  0            999 V2000
   -3.4099    1.7128   -0.0862 C   0  0  0  0  0  0
   -2.3453    0.8058   -0.0420 C   0  0  0  0  0  0
   -0.9843    1.2199   -0.0015 C   0  0  0  0  0  0
   -0.7078    2.5988   -0.0040 C   0  0  0  0  0  0
   -1.7646    3.5063   -0.0494 C   0  0  0  0  0  0
   -3.0853    3.0691   -0.0900 C   0  0  0  0  0  0
   -0.1627    0.0352    0.0407 C   0  0  0  0  0  0
   -1.0407   -1.0579    0.0077 C   0  0  0  0  0  0
   -2.3302   -0.5673   -0.0218 N   0  0  0  0  0  0
   -0.7348   -2.4749    0.0705 C   0  0  0  0  0  0
   -1.7406   -3.2952   -0.2977 N   0  0  0  0  0  0
    0.3756   -2.8801    0.4158 O   0  0  0  0  0  0
   -1.6878   -4.7588   -0.3152 C   0  0  0  0  0  0
   -1.6133   -5.4288    1.0830 C   0  0  0  0  0  0
   -1.6086   -6.9696    1.0311 C   0  0  0  0  0  0
   -2.7566   -7.5295    0.1758 C   0  0  0  0  0  0
   -2.7364   -6.9339   -1.2410 C   0  0  0  0  0  0
   -2.7670   -5.3929   -1.2261 C   0  0  0  0  0  0
   -4.4396    1.3876   -0.1148 H   0  0  0  0  0  0
    0.3093    2.9593    0.0323 H   0  0  0  0  0  0
   -1.5565    4.5664   -0.0502 H   0  0  0  0  0  0
   -3.8797    3.8007   -0.1231 H   0  0  0  0  0  0
   -3.1330   -1.1794   -0.0267 H   0  0  0  0  0  0
   -2.6398   -2.8872   -0.5053 H   0  0  0  0  0  0
   -0.7450   -5.0198   -0.8033 H   0  0  0  0  0  0
   -0.7276   -5.0909    1.6226 H   0  0  0  0  0  0
   -2.4780   -5.1151    1.6699 H   0  0  0  0  0  0
   -0.6560   -7.3128    0.6249 H   0  0  0  0  0  0
   -1.6683   -7.3738    2.0424 H   0  0  0  0  0  0
   -2.6852   -8.6166    0.1228 H   0  0  0  0  0  0
   -3.7123   -7.3089    0.6536 H   0  0  0  0  0  0
   -1.8394   -7.2721   -1.7623 H   0  0  0  0  0  0
   -3.5815   -7.3153   -1.8156 H   0  0  0  0  0  0
   -3.7522   -5.0823   -0.8741 H   0  0  0  0  0  0
   -2.6649   -5.0218   -2.2471 H   0  0  0  0  0  0
    1.3618    0.0401    0.0927 C   0  0  0  0  0  0
    2.0384   -0.0753   -1.2959 C   0  0  2  0  0  0
    1.7179   -1.2795   -1.7805 F   0  0  0  0  0  0
    3.5788   -0.0075   -1.2667 C   0  0  0  0  0  0
    3.9958    0.9888   -2.3559 C   0  0  0  0  0  0
    2.7846    1.0603   -3.2905 N   0  3  0  0  0  0
    1.5881    0.9597   -2.3400 C   0  0  0  0  0  0
    1.7046    0.9548    0.5779 H   0  0  0  0  0  0
    1.7310   -0.7571    0.7379 H   0  0  0  0  0  0
    3.9529    0.3483   -0.3056 H   0  0  0  0  0  0
    4.0355   -0.9772   -1.4735 H   0  0  0  0  0  0
    4.1191    2.0029   -1.9716 H   0  0  0  0  0  0
    4.8635    0.6916   -2.9457 H   0  0  0  0  0  0
    0.7088    0.6842   -2.9242 H   0  0  0  0  0  0
    1.4707    1.9621   -1.9256 H   0  0  0  0  0  0
    2.7714    1.9024   -3.8489 H   0  0  0  0  0  0
    2.7882    0.2701   -3.9207 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 39 40  1  0  0  0
 39 45  1  0  0  0
 39 46  1  0  0  0
 40 41  1  0  0  0
 40 47  1  0  0  0
 40 48  1  0  0  0
 41 42  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
 42 49  1  0  0  0
 42 50  1  0  0  0
M  CHG  1  41   1
M  END
> <s_m_entry_id>
7483

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34119.1658299636

> <r_psp_Prime_Solv_GB>
-5276.69587917881

> <r_psp_Prime_Coulomb>
-26395.1342469619

> <r_psp_Prime_vdW>
-4044.45992392909

> <r_psp_Prime_Covalent>
4423.68754426185

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2180.21155250935

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.099237620441

> <r_psp_Prime_Packing>
-55.8446424655062

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.476472766721

> <r_psp_Prime_Bond_SGB>
49969.5075594217

> <r_psp_Prime_Angle_Covalent>
2230.21467192012

> <r_psp_Prime_Angle_SGB>
-21655.2125346034

> <r_psp_Prime_Torsion_Covalent>
1725.99639957501

> <r_psp_Prime_NB14_LJ>
4239.1626590731

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25593.3156022382

> <r_psp_Prime_NB14_SGB>
-15626.1041495364

> <r_psp_Prime_NBShort_LJ>
-7868.81486671519

> <r_psp_Prime_NBShort_Lipo>
-2180.21155250935

> <r_psp_Prime_NBShort_Elec>
-53071.6723411599

> <r_psp_Prime_NBShort_SGB>
18011.0111217435

> <r_psp_Prime_NBLong_LJ>
-414.807716287002

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1083.22249195987

> <r_psp_Prime_NBLong_SGB>
-1237.97074142292

> <r_psp_Prime_Self_SGB>
-34737.9271347813

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
407

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIMl0xW05IXVtDSDJdW0NIMl1bQ0BAXTEoRilbQ0gyXWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0008

> <r_epik_Ionization_Penalty_Charging>
  0.0008

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.000807415281327882

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
39.869789

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,89942584-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
361

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.80161589731818

> <r_i_glide_ligand_efficiency>
-0.352064635892727

> <r_i_glide_ligand_efficiency_sa>
-1.02944323924324

> <r_i_glide_ligand_efficiency_ln>
-2.08624673080847

> <r_i_glide_gscore>
-8.80161589731818

> <r_i_glide_evdw>
-33.6164665222168

> <r_i_glide_ecoul>
-1.99255979061127

> <r_i_glide_energy>
-35.6090263128281

> <r_i_glide_einternal>
1.33606612682343

> <r_i_glide_emodel>
-52.1318064159982

> <i_i_glide_confnum>
249

> <i_i_glide_posenum>
26

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
89942584

> <s_rge_R1_s_m_title>
89942584

> <s_rge_R1_s_m_entry_id>
16234

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.166

> <s_rge_R1_s_m_smiles>
[*]CC1(F)CCNC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
100

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
166

> <r_rge_R1_r_sd_MW>
103.138

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
12.03

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.2995

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC1(F)CCNC1

> <i_rge_R1_i_sd_canvasUID>
112

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC1(F)CCNC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
a4044cd2b40da6beb5e1f5d390270f117dd7df8166f5bc6f5c53c2da

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-43.2941155047956

> <r_psp_MMGBSA_dG_Bind_Coulomb>
60.6200582022211

> <r_psp_MMGBSA_dG_Bind_Covalent>
7.94798449141581

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00163253725997947

> <r_psp_MMGBSA_dG_Bind_Lipo>
-27.8811496301319

> <r_psp_MMGBSA_dG_Bind_Packing>
-3.82972942247761e-008

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-50.9533195075428

> <r_psp_MMGBSA_dG_Bind_vdW>
-33.0260564851101

> <r_psp_Lig_Strain_Energy>
9.79997160625685

> <r_psp_Lig_Strain_Coulomb>
-0.165055461418703

> <r_psp_Lig_Strain_Covalent>
7.94818535952816

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.212155689014023

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.055472148857632

> <r_psp_Lig_Strain_vdW>
2.17352524830377

> <r_psp_Ligand_Energy>
19.3793262750078

> <r_psp_Ligand_Coulomb>
3.16150877889229

> <r_psp_Ligand_Covalent>
25.3330339490252

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.8057705417429

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-19.1907793086804

> <r_psp_Ligand_vdW>
11.8813333975136

> <r_psp_Complex_Energy>
-34119.1658299636

> <r_psp_Complex_Coulomb>
-26395.1342469619

> <r_psp_Complex_Covalent>
4423.68754426185

> <r_psp_Complex_Hbond>
-550.099237620441

> <r_psp_Complex_Lipo>
-2180.21155250935

> <r_psp_Complex_Packing>
-55.8446424655062

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5276.69587917881

> <r_psp_Complex_vdW>
-4044.45992392909

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-53.0940871109997

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
60.7851136635982

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0016325372597521

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-27.6689939411126

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-3.82973439627676e-008

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-51.0087916563989

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-35.1995817334187

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.73176462019183

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.59764693028774

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.2620027945829

> <r_i_glide_lipo>
-5.29084293043577

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.33125970363354

> <r_i_glide_erotb>
0.800194031453658

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
560

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   343.443

> <r_qp_dipole>
     5.677

> <r_qp_SASA>
   644.279

> <r_qp_FOSA>
   389.120

> <r_qp_FISA>
    77.536

> <r_qp_PISA>
   161.995

> <r_qp_WPSA>
    15.628

> <r_qp_volume>
  1134.579

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0284040

> <r_qp_ACxDN^.5/SA>
   0.0107534

> <r_qp_glob>
   0.8165461

> <r_qp_QPpolrz>
    38.230

> <r_qp_QPlogPC16>
    11.015

> <r_qp_QPlogPoct>
    19.125

> <r_qp_QPlogPw>
    10.356

> <r_qp_QPlogPo/w>
     3.512

> <r_qp_QPlogS>
    -4.399

> <r_qp_CIQPlogS>
    -3.891

> <r_qp_QPlogHERG>
    -5.999

> <r_qp_QPPCaco>
   454.492

> <r_qp_QPlogBB>
    -0.016

> <r_qp_QPPMDCK>
   284.227

> <r_qp_QPlogKp>
    -4.056

> <r_qp_IP(eV)>
     8.484

> <r_qp_EA(eV)>
     0.484

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.584

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    95.074

> <r_qp_SAfluorine>
    15.628

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    63.957

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00120238596387963

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,89942722
                    3D
 Structure written by MMmdl.
 51 54  0  0  1  0            999 V2000
   -3.3426    1.7180    0.2308 C   0  0  0  0  0  0
   -2.2803    0.8101    0.1615 C   0  0  0  0  0  0
   -0.9208    1.2239    0.0863 C   0  0  0  0  0  0
   -0.6425    2.6021    0.0822 C   0  0  0  0  0  0
   -1.6972    3.5105    0.1523 C   0  0  0  0  0  0
   -3.0170    3.0742    0.2249 C   0  0  0  0  0  0
   -0.1026    0.0389    0.0255 C   0  0  0  0  0  0
   -0.9777   -1.0541    0.0784 C   0  0  0  0  0  0
   -2.2662   -0.5634    0.1436 N   0  0  0  0  0  0
   -0.6673   -2.4693   -0.0000 C   0  0  0  0  0  0
   -1.6790   -3.2979    0.3323 N   0  0  0  0  0  0
    0.4503   -2.8660   -0.3336 O   0  0  0  0  0  0
   -1.6270   -4.7616    0.3190 C   0  0  0  0  0  0
   -2.7333   -5.4135    1.1837 C   0  0  0  0  0  0
   -2.7084   -6.9549    1.1646 C   0  0  0  0  0  0
   -2.6851   -7.5188   -0.2649 C   0  0  0  0  0  0
   -1.5101   -6.9430   -1.0713 C   0  0  0  0  0  0
   -1.5120   -5.4018   -1.0906 C   0  0  0  0  0  0
   -4.3711    1.3931    0.2863 H   0  0  0  0  0  0
    0.3749    2.9593    0.0241 H   0  0  0  0  0  0
   -1.4879    4.5702    0.1495 H   0  0  0  0  0  0
   -3.8098    3.8061    0.2769 H   0  0  0  0  0  0
   -3.0690   -1.1749    0.1694 H   0  0  0  0  0  0
   -2.5814   -2.8931    0.5334 H   0  0  0  0  0  0
   -0.6987   -5.0339    0.8282 H   0  0  0  0  0  0
   -2.6598   -5.0655    2.2152 H   0  0  0  0  0  0
   -3.7072   -5.0919    0.8104 H   0  0  0  0  0  0
   -1.8302   -7.3087    1.7070 H   0  0  0  0  0  0
   -3.5730   -7.3457    1.7023 H   0  0  0  0  0  0
   -2.6170   -8.6069   -0.2344 H   0  0  0  0  0  0
   -3.6247   -7.2850   -0.7677 H   0  0  0  0  0  0
   -0.5706   -7.2960   -0.6426 H   0  0  0  0  0  0
   -1.5384   -7.3257   -2.0923 H   0  0  0  0  0  0
   -2.3588   -5.0742   -1.6956 H   0  0  0  0  0  0
   -0.6106   -5.0544   -1.5970 H   0  0  0  0  0  0
    1.4168    0.0403   -0.0781 C   0  0  0  0  0  0
    1.9292   -0.0092   -1.5362 C   0  0  1  0  0  0
    1.5497    1.1721   -2.2186 O   0  0  0  0  0  0
    3.4648   -0.1599   -1.6223 C   0  0  0  0  0  0
    3.9982   -1.5512   -1.2467 C   0  0  0  0  0  0
    4.5219   -1.7555   -2.6261 O   0  0  0  0  0  0
    4.0177   -0.4146   -3.0337 C   0  0  0  0  0  0
    1.8377    0.9079    0.4326 H   0  0  0  0  0  0
    1.8238   -0.8095    0.4701 H   0  0  0  0  0  0
    1.4559   -0.8457   -2.0540 H   0  0  0  0  0  0
    1.9419    1.9232   -1.7677 H   0  0  0  0  0  0
    3.9580    0.6599   -1.0975 H   0  0  0  0  0  0
    4.8333   -1.5642   -0.5452 H   0  0  0  0  0  0
    3.2509   -2.3200   -1.0432 H   0  0  0  0  0  0
    3.2808   -0.5479   -3.8275 H   0  0  0  0  0  0
    4.8642    0.2065   -3.3291 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 45  1  0  0  0
 38 46  1  0  0  0
 39 42  1  0  0  0
 39 40  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 42 50  1  0  0  0
 42 51  1  0  0  0
M  END
> <s_m_entry_id>
7585

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34138.4055182715

> <r_psp_Prime_Solv_GB>
-5193.28727960307

> <r_psp_Prime_Coulomb>
-26482.2381634287

> <r_psp_Prime_vdW>
-4057.8081072259

> <r_psp_Prime_Covalent>
4419.28954819959

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.96391199774

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.14507022804

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.612247723452

> <r_psp_Prime_Bond_SGB>
49990.24459782

> <r_psp_Prime_Angle_Covalent>
2224.77871579386

> <r_psp_Prime_Angle_SGB>
-21662.2824579989

> <r_psp_Prime_Torsion_Covalent>
1726.89858468228

> <r_psp_Prime_NB14_LJ>
4240.06083697714

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25540.8231775413

> <r_psp_Prime_NB14_SGB>
-15617.36333707

> <r_psp_Prime_NBShort_LJ>
-7883.24729288842

> <r_psp_Prime_NBShort_Lipo>
-2177.96391199774

> <r_psp_Prime_NBShort_Elec>
-53042.7669185251

> <r_psp_Prime_NBShort_SGB>
18020.3580221667

> <r_psp_Prime_NBLong_LJ>
-414.621651314622

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.70557755505

> <r_psp_Prime_NBLong_SGB>
-1168.88773798693

> <r_psp_Prime_Self_SGB>
-34755.3563665339

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
509

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIMl0xT1tDSDJdW0NIXTFbQ0BIXShbT0hdKVtDSDJdYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
30.557381

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,89942722-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
367

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-8.18859325204108

> <r_i_glide_ligand_efficiency>
-0.327543730081643

> <r_i_glide_ligand_efficiency_sa>
-0.957743675771513

> <r_i_glide_ligand_efficiency_ln>
-1.94094199307155

> <r_i_glide_gscore>
-8.18859325204108

> <r_i_glide_evdw>
-38.8927459716797

> <r_i_glide_ecoul>
-1.10622107982635

> <r_i_glide_energy>
-39.998967051506

> <r_i_glide_einternal>
10.5962781906128

> <r_i_glide_emodel>
-53.0005791056948

> <i_i_glide_confnum>
103

> <i_i_glide_posenum>
208

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
89942722

> <s_rge_R1_s_m_title>
89942722

> <s_rge_R1_s_m_entry_id>
16236

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.168

> <s_rge_R1_s_m_smiles>
[*]C[C@H](O)C1COC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
101

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
168

> <r_rge_R1_r_sd_MW>
102.1317

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
29.46

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.2364

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
C[C@H](O)C1COC1

> <i_rge_R1_i_sd_canvasUID>
114

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
C[C@H](O)C1COC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
e25d94fe61b185066f9dbe4a30bae7afe9e02a689750983201664050

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-40.4235317206185

> <r_psp_MMGBSA_dG_Bind_Coulomb>
2.34117999692535

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.43990855283391

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0474651448588475

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.7687970919478

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
24.2443873231014

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.6327453565791

> <r_psp_Lig_Strain_Energy>
14.6109128718665

> <r_psp_Lig_Strain_Coulomb>
5.35272071880327

> <r_psp_Lig_Strain_Covalent>
5.44010942094674

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.45619049603914

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.0343728174638329

> <r_psp_Lig_Strain_vdW>
4.30864604561939

> <r_psp_Ligand_Energy>
-2.73094581704177

> <r_psp_Ligand_Coulomb>
-25.6635294826675

> <r_psp_Ligand_Covalent>
23.4431138253485

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.6704825683157

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.9798865635794

> <r_psp_Ligand_vdW>
12.1398389721724

> <r_psp_Complex_Energy>
-34138.4055182715

> <r_psp_Complex_Coulomb>
-26482.2381634287

> <r_psp_Complex_Covalent>
4419.28954819959

> <r_psp_Complex_Hbond>
-550.14507022804

> <r_psp_Complex_Lipo>
-2177.96391199774

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5193.28727960307

> <r_psp_Complex_vdW>
-4057.8081072259

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-55.0344445924347

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.01154072191639

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0474651448586201

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.3126065959036

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
24.2787601405671

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.941391402203

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.61694126882474

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.42541190323711

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.58158841327863

> <r_i_glide_lipo>
-4.9360342776068

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.11226693204735

> <r_i_glide_erotb>
0.970278418171002

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1602

> <s_rge_R1_s_st_Chirality_1>
2_S_3_4_1_11

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   342.437

> <r_qp_dipole>
     7.836

> <r_qp_SASA>
   631.472

> <r_qp_FOSA>
   393.278

> <r_qp_FISA>
    67.724

> <r_qp_PISA>
   170.470

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1123.229

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.200

> <r_qp_dip^2/V>
   0.0546731

> <r_qp_ACxDN^.5/SA>
   0.0116457

> <r_qp_glob>
   0.8275418

> <r_qp_QPpolrz>
    36.573

> <r_qp_QPlogPC16>
    10.775

> <r_qp_QPlogPoct>
    17.958

> <r_qp_QPlogPw>
     9.587

> <r_qp_QPlogPo/w>
     3.738

> <r_qp_QPlogS>
    -4.845

> <r_qp_CIQPlogS>
    -4.364

> <r_qp_QPlogHERG>
    -5.136

> <r_qp_QPPCaco>
  2257.747

> <r_qp_QPlogBB>
    -0.457

> <r_qp_QPPMDCK>
  1192.974

> <r_qp_QPlogKp>
    -1.591

> <r_qp_IP(eV)>
     8.457

> <r_qp_EA(eV)>
     0.491

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.368

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    80.772

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.125469073089969

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,89942722
                    3D
 Structure written by MMmdl.
 51 54  0  0  1  0            999 V2000
   -3.4248   -1.7261    0.0230 C   0  0  0  0  0  0
   -2.3388   -0.8436    0.0246 C   0  0  0  0  0  0
   -0.9892   -1.2955    0.0365 C   0  0  0  0  0  0
   -0.7407   -2.6779    0.0555 C   0  0  0  0  0  0
   -1.8205   -3.5594    0.0547 C   0  0  0  0  0  0
   -3.1316   -3.0904    0.0376 C   0  0  0  0  0  0
   -0.1563   -0.1260    0.0215 C   0  0  0  0  0  0
   -0.9875    0.9953    0.0354 C   0  0  0  0  0  0
   -2.2897    0.5332    0.0253 N   0  0  0  0  0  0
   -0.6196    2.3960    0.0810 C   0  0  0  0  0  0
   -1.6478    3.2643   -0.0121 N   0  0  0  0  0  0
    0.5567    2.7465    0.1833 O   0  0  0  0  0  0
   -1.5424    4.7249    0.0215 C   0  0  0  0  0  0
   -2.7852    5.4326   -0.5710 C   0  0  0  0  0  0
   -2.7049    6.9713   -0.5234 C   0  0  0  0  0  0
   -2.3607    7.4923    0.8812 C   0  0  0  0  0  0
   -1.0603    6.8616    1.4045 C   0  0  0  0  0  0
   -1.1083    5.3209    1.3879 C   0  0  0  0  0  0
   -4.4469   -1.3768    0.0144 H   0  0  0  0  0  0
    0.2710   -3.0563    0.0679 H   0  0  0  0  0  0
   -1.6377   -4.6241    0.0675 H   0  0  0  0  0  0
   -3.9436   -3.8030    0.0377 H   0  0  0  0  0  0
   -3.0785    1.1631    0.0306 H   0  0  0  0  0  0
   -2.5862    2.8938   -0.0106 H   0  0  0  0  0  0
   -0.7360    4.9846   -0.6695 H   0  0  0  0  0  0
   -2.9461    5.1128   -1.6016 H   0  0  0  0  0  0
   -3.6668    5.1286   -0.0042 H   0  0  0  0  0  0
   -1.9499    7.3159   -1.2318 H   0  0  0  0  0  0
   -3.6499    7.4019   -0.8568 H   0  0  0  0  0  0
   -2.2661    8.5787    0.8625 H   0  0  0  0  0  0
   -3.1793    7.2687    1.5671 H   0  0  0  0  0  0
   -0.2228    7.2024    0.7939 H   0  0  0  0  0  0
   -0.8581    7.2141    2.4167 H   0  0  0  0  0  0
   -1.8173    4.9995    2.1526 H   0  0  0  0  0  0
   -0.1316    4.9342    1.6814 H   0  0  0  0  0  0
    1.5783   -1.1134   -2.1930 C   0  0  0  0  0  0
    1.8485    0.0555   -1.2209 C   0  0  1  0  0  0
    1.2146   -0.1390    0.0494 O   0  0  0  0  0  0
    3.3652    0.2750   -1.0113 C   0  0  0  0  0  0
    3.7669    1.3004    0.0587 C   0  0  0  0  0  0
    4.5968    0.2762    0.7559 O   0  0  0  0  0  0
    4.1014   -0.7796   -0.1730 C   0  0  0  0  0  0
    2.1298   -0.9875   -3.1251 H   0  0  0  0  0  0
    0.5224   -1.1815   -2.4548 H   0  0  0  0  0  0
    1.8753   -2.0677   -1.7571 H   0  0  0  0  0  0
    1.4573    0.9675   -1.6768 H   0  0  0  0  0  0
    3.8433    0.4646   -1.9733 H   0  0  0  0  0  0
    4.4081    2.1142   -0.2821 H   0  0  0  0  0  0
    2.9868    1.6265    0.7479 H   0  0  0  0  0  0
    3.4803   -1.4713    0.3987 H   0  0  0  0  0  0
    4.9504   -1.2619   -0.6587 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 46  1  0  0  0
 39 42  1  0  0  0
 39 40  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 42 50  1  0  0  0
 42 51  1  0  0  0
M  END
> <s_m_entry_id>
7644

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34137.8309676898

> <r_psp_Prime_Solv_GB>
-5192.05047257752

> <r_psp_Prime_Coulomb>
-26486.7813150243

> <r_psp_Prime_vdW>
-4058.13170794045

> <r_psp_Prime_Covalent>
4419.46722373069

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.95973247854

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.122429412084

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.84317056016

> <r_psp_Prime_Bond_SGB>
49985.7524826405

> <r_psp_Prime_Angle_Covalent>
2227.23615415402

> <r_psp_Prime_Angle_SGB>
-21663.3640056453

> <r_psp_Prime_Torsion_Covalent>
1725.38789901651

> <r_psp_Prime_NB14_LJ>
4238.89477123334

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25521.4216618819

> <r_psp_Prime_NB14_SGB>
-15615.4617235676

> <r_psp_Prime_NBShort_LJ>
-7882.09962745027

> <r_psp_Prime_NBShort_Lipo>
-2173.95973247854

> <r_psp_Prime_NBShort_Elec>
-53024.6789620356

> <r_psp_Prime_NBShort_SGB>
18018.1820455273

> <r_psp_Prime_NBLong_LJ>
-414.926851723516

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.47598512935

> <r_psp_Prime_NBLong_SGB>
-1166.66576209295

> <r_psp_Prime_Self_SGB>
-34750.4935094395

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
568

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIMl0xT1tDSDJdW0NIXTFbQ0BASF0oW0NIM10pT2MoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
33.663274

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,89942722-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
369

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.23482019844344

> <r_i_glide_ligand_efficiency>
-0.329392807937738

> <r_i_glide_ligand_efficiency_sa>
-0.963150412216268

> <r_i_glide_ligand_efficiency_ln>
-1.95189916467871

> <r_i_glide_gscore>
-8.23482019844344

> <r_i_glide_evdw>
-45.5284423828125

> <r_i_glide_ecoul>
-1.04788422584534

> <r_i_glide_energy>
-46.5763266086578

> <r_i_glide_einternal>
6.28233766555786

> <r_i_glide_emodel>
-67.1329376728491

> <i_i_glide_confnum>
240

> <i_i_glide_posenum>
163

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
89942722

> <s_rge_R1_s_m_title>
89942722

> <s_rge_R1_s_m_entry_id>
16237

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.168

> <s_rge_R1_s_m_smiles>
[*]O[C@@H](C)C1COC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
101

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
168

> <r_rge_R1_r_sd_MW>
102.1317

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
29.46

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.2364

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
C[C@H](O)C1COC1

> <i_rge_R1_i_sd_canvasUID>
114

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
C[C@H](O)C1COC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
a0c338ba2c170c21cab8f32219d0ae3019d3ee45fdb964490060ec44

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-42.235332627708

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.56936566306831

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.36652248040991

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0248243289028096

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.7979840744424

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
26.0259090242289

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.2355900658495

> <r_psp_Lig_Strain_Energy>
6.51259242930121

> <r_psp_Lig_Strain_Coulomb>
1.30803440987316

> <r_psp_Lig_Strain_Covalent>
3.36672334852278

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.131012199168415

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.08254318145892

> <r_psp_Lig_Strain_vdW>
2.78936565319581

> <r_psp_Ligand_Energy>
-0.344594328290839

> <r_psp_Ligand_Coulomb>
-23.2961354182724

> <r_psp_Ligand_Covalent>
25.6941754288714

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.63711606661484

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.5246012391638

> <r_psp_Ligand_vdW>
10.4190829668888

> <r_psp_Complex_Energy>
-34137.8309676898

> <r_psp_Complex_Coulomb>
-26486.7813150243

> <r_psp_Complex_Covalent>
4419.46722373069

> <r_psp_Complex_Hbond>
-550.122429412084

> <r_psp_Complex_Lipo>
-2173.95973247854

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5192.05047257752

> <r_psp_Complex_vdW>
-4058.13170794045

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.7479250569595

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.87740007298271

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0248243289025822

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.9289962736061

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
27.1084522056899

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.02495571905

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.68941330510832

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.53411995766248

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.0110395235507

> <r_i_glide_lipo>
-4.86195003951437

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.90954382408265

> <r_i_glide_erotb>
0.970278418171002

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1512

> <s_rge_R1_s_st_Chirality_1>
2_S_3_4_1_11

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   342.437

> <r_qp_dipole>
     9.687

> <r_qp_SASA>
   624.995

> <r_qp_FOSA>
   419.663

> <r_qp_FISA>
    39.330

> <r_qp_PISA>
   166.002

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1120.851

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.250

> <r_qp_dip^2/V>
   0.0837221

> <r_qp_ACxDN^.5/SA>
   0.0118795

> <r_qp_glob>
   0.8349373

> <r_qp_QPpolrz>
    37.077

> <r_qp_QPlogPC16>
    10.527

> <r_qp_QPlogPoct>
    18.472

> <r_qp_QPlogPw>
     9.617

> <r_qp_QPlogPo/w>
     3.900

> <r_qp_QPlogS>
    -4.882

> <r_qp_CIQPlogS>
    -4.346

> <r_qp_QPlogHERG>
    -4.995

> <r_qp_QPPCaco>
  4196.946

> <r_qp_QPlogBB>
    -0.114

> <r_qp_QPPMDCK>
  2331.671

> <r_qp_QPlogKp>
    -1.180

> <r_qp_IP(eV)>
     8.495

> <r_qp_EA(eV)>
     0.580

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.401

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    65.798

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.297049295064034

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,89942722
                    3D
 Structure written by MMmdl.
 51 54  0  0  1  0            999 V2000
   -3.2861    1.6916   -0.7225 C   0  0  0  0  0  0
   -2.2778    0.7353   -0.5589 C   0  0  0  0  0  0
   -0.9320    1.0836   -0.2562 C   0  0  0  0  0  0
   -0.6101    2.4449   -0.1161 C   0  0  0  0  0  0
   -1.6112    3.4014   -0.2761 C   0  0  0  0  0  0
   -2.9193    3.0291   -0.5735 C   0  0  0  0  0  0
   -0.1705   -0.1364   -0.1638 C   0  0  0  0  0  0
   -1.0700   -1.1862   -0.3934 C   0  0  0  0  0  0
   -2.3105   -0.6353   -0.6434 N   0  0  0  0  0  0
   -0.8073   -2.6099   -0.4727 C   0  0  0  0  0  0
   -1.8970   -3.3966   -0.3570 N   0  0  0  0  0  0
    0.3312   -3.0476   -0.6454 O   0  0  0  0  0  0
   -1.9073   -4.8606   -0.3964 C   0  0  0  0  0  0
   -1.2183   -5.5559    0.8087 C   0  0  0  0  0  0
   -1.2959   -7.0947    0.7628 C   0  0  0  0  0  0
   -2.7302   -7.6010    0.5427 C   0  0  0  0  0  0
   -3.3488   -6.9851   -0.7222 C   0  0  0  0  0  0
   -3.3085   -5.4443   -0.7007 C   0  0  0  0  0  0
   -4.3045    1.4165   -0.9545 H   0  0  0  0  0  0
    0.3999    2.7520    0.1123 H   0  0  0  0  0  0
   -1.3685    4.4486   -0.1689 H   0  0  0  0  0  0
   -3.6697    3.7970   -0.6925 H   0  0  0  0  0  0
   -3.1130   -1.2073   -0.8625 H   0  0  0  0  0  0
   -2.7728   -2.9598   -0.1109 H   0  0  0  0  0  0
   -1.3096   -5.1423   -1.2673 H   0  0  0  0  0  0
   -0.1716   -5.2573    0.8756 H   0  0  0  0  0  0
   -1.7004   -5.2228    1.7290 H   0  0  0  0  0  0
   -0.6561   -7.4638   -0.0401 H   0  0  0  0  0  0
   -0.8926   -7.5130    1.6857 H   0  0  0  0  0  0
   -2.7330   -8.6891    0.4661 H   0  0  0  0  0  0
   -3.3443   -7.3537    1.4101 H   0  0  0  0  0  0
   -2.8122   -7.3480   -1.6002 H   0  0  0  0  0  0
   -4.3784   -7.3267   -0.8351 H   0  0  0  0  0  0
   -4.0051   -5.1051    0.0677 H   0  0  0  0  0  0
   -3.6776   -5.0617   -1.6536 H   0  0  0  0  0  0
    1.3222   -0.1944    0.1351 C   0  0  0  0  0  0
    2.2048    0.1718   -1.0895 C   0  0  2  0  0  0
    1.9702   -0.7523   -2.1355 O   0  0  0  0  0  0
    3.7386    0.2495   -0.8549 C   0  0  0  0  0  0
    4.1901    1.1514    0.3043 C   0  0  0  0  0  0
    4.6153   -0.0398    1.0933 O   0  0  0  0  0  0
    4.3788   -0.9189   -0.0873 C   0  0  0  0  0  0
    1.5358    0.4839    0.9600 H   0  0  0  0  0  0
    1.6018   -1.1726    0.5222 H   0  0  0  0  0  0
    1.8845    1.1458   -1.4626 H   0  0  0  0  0  0
    2.1404   -1.6370   -1.8035 H   0  0  0  0  0  0
    4.2333    0.4830   -1.7992 H   0  0  0  0  0  0
    5.0695    1.7670    0.1094 H   0  0  0  0  0  0
    3.4133    1.6902    0.8469 H   0  0  0  0  0  0
    3.7278   -1.7448    0.1987 H   0  0  0  0  0  0
    5.3452   -1.2578   -0.4637 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 45  1  0  0  0
 38 46  1  0  0  0
 39 42  1  0  0  0
 39 40  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 42 50  1  0  0  0
 42 51  1  0  0  0
M  END
> <s_m_entry_id>
7559

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34141.5816927012

> <r_psp_Prime_Solv_GB>
-5188.51524153093

> <r_psp_Prime_Coulomb>
-26490.7225967341

> <r_psp_Prime_vdW>
-4056.28924030164

> <r_psp_Prime_Covalent>
4417.6153103516

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.24268916523

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.174701333424

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.049193876196

> <r_psp_Prime_Bond_SGB>
49978.1408204412

> <r_psp_Prime_Angle_Covalent>
2224.8321512341

> <r_psp_Prime_Angle_SGB>
-21657.6725015805

> <r_psp_Prime_Torsion_Covalent>
1725.7339652413

> <r_psp_Prime_NB14_LJ>
4239.67487838109

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25543.0311377413

> <r_psp_Prime_NB14_SGB>
-15616.298054042

> <r_psp_Prime_NBShort_LJ>
-7880.92503914153

> <r_psp_Prime_NBShort_Lipo>
-2177.24268916523

> <r_psp_Prime_NBShort_Elec>
-53052.8372551213

> <r_psp_Prime_NBShort_SGB>
18015.6933619664

> <r_psp_Prime_NBLong_LJ>
-415.039079541201

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.08352064595

> <r_psp_Prime_NBLong_SGB>
-1162.5448272062

> <r_psp_Prime_Self_SGB>
-34745.8340411099

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
483

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIMl0xT1tDSDJdW0NIXTFbQ0BASF0oW09IXSlbQ0gyXWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
33.066174

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,89942722-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
368

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-8.13472747320512

> <r_i_glide_ligand_efficiency>
-0.325389098928205

> <r_i_glide_ligand_efficiency_sa>
-0.951443496066313

> <r_i_glide_ligand_efficiency_ln>
-1.9281741892603

> <r_i_glide_gscore>
-8.13472747320512

> <r_i_glide_evdw>
-39.0747947692871

> <r_i_glide_ecoul>
-2.52327346801758

> <r_i_glide_energy>
-41.5980682373047

> <r_i_glide_einternal>
2.90229654312134

> <r_i_glide_emodel>
-60.3798736534484

> <i_i_glide_confnum>
207

> <i_i_glide_posenum>
261

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
89942722

> <s_rge_R1_s_m_title>
89942722

> <s_rge_R1_s_m_entry_id>
16236

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.168

> <s_rge_R1_s_m_smiles>
[*]C[C@H](O)C1COC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
101

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
168

> <r_rge_R1_r_sd_MW>
102.1317

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
29.46

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.2364

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
C[C@H](O)C1COC1

> <i_rge_R1_i_sd_canvasUID>
114

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
C[C@H](O)C1COC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
2d450e2f9dfd04b34040a725685ef533b5290ea18dd719073a362f9f

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-43.6695747719568

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.28586289960003

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.87575207634654

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0770962502430166

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.0142439090773

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
29.0766140218811

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.2447378111819

> <r_psp_Lig_Strain_Energy>
6.90330017497877

> <r_psp_Lig_Strain_Coulomb>
0.976822474956734

> <r_psp_Lig_Strain_Covalent>
3.8759529444582

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0374252676989615

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.470716943998667

> <r_psp_Lig_Strain_vdW>
2.48381643186352

> <r_psp_Ligand_Energy>
-2.66107719548552

> <r_psp_Ligand_Coulomb>
-25.5209198914605

> <r_psp_Ligand_Covalent>
23.3330324538439

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.70381291867459

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.0400751902261

> <r_psp_Ligand_vdW>
12.2706983510317

> <r_psp_Complex_Energy>
-34141.5816927012

> <r_psp_Complex_Coulomb>
-26490.7225967341

> <r_psp_Complex_Covalent>
4417.6153103516

> <r_psp_Complex_Hbond>
-550.174701333424

> <r_psp_Complex_Lipo>
-2177.24268916523

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.51524153093

> <r_psp_Complex_vdW>
-4056.28924030164

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.5728749468835

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-7.26268537459691

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0770962502427892

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.0516691767712

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
29.5473309658819

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-47.72855424305

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.74678299087827

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.62017448631741

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.3509978925064

> <r_i_glide_lipo>
-4.96131370601304

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.81146142669609

> <r_i_glide_erotb>
0.970278418171002

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1695

> <s_rge_R1_s_st_Chirality_1>
2_S_3_4_1_11

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   342.437

> <r_qp_dipole>
     6.819

> <r_qp_SASA>
   615.575

> <r_qp_FOSA>
   380.212

> <r_qp_FISA>
    73.214

> <r_qp_PISA>
   162.150

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1117.827

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.200

> <r_qp_dip^2/V>
   0.0415925

> <r_qp_ACxDN^.5/SA>
   0.0119464

> <r_qp_glob>
   0.8461879

> <r_qp_QPpolrz>
    36.277

> <r_qp_QPlogPC16>
    10.726

> <r_qp_QPlogPoct>
    17.756

> <r_qp_QPlogPw>
     9.529

> <r_qp_QPlogPo/w>
     3.669

> <r_qp_QPlogS>
    -4.574

> <r_qp_CIQPlogS>
    -4.364

> <r_qp_QPlogHERG>
    -4.794

> <r_qp_QPPCaco>
  2002.692

> <r_qp_QPlogBB>
    -0.480

> <r_qp_QPPMDCK>
  1047.995

> <r_qp_QPlogKp>
    -1.722

> <r_qp_IP(eV)>
     8.432

> <r_qp_EA(eV)>
     0.466

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.366

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    80.234

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.173467676846459

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,89942934
                    3D
 Structure written by MMmdl.
 49 52  0  0  1  0            999 V2000
   -3.4510    1.6952    0.0075 C   0  0  0  0  0  0
   -2.3462    0.8367    0.0204 C   0  0  0  0  0  0
   -0.9998    1.3087    0.0297 C   0  0  0  0  0  0
   -0.7926    2.7030    0.0261 C   0  0  0  0  0  0
   -1.8908    3.5605    0.0128 C   0  0  0  0  0  0
   -3.1898    3.0642    0.0038 C   0  0  0  0  0  0
   -0.1447    0.1386    0.0437 C   0  0  0  0  0  0
   -0.9789   -0.9853    0.0391 C   0  0  0  0  0  0
   -2.2831   -0.5363    0.0285 N   0  0  0  0  0  0
   -0.6116   -2.3916    0.0602 C   0  0  0  0  0  0
   -1.6421   -3.2597   -0.0096 N   0  0  0  0  0  0
    0.5671   -2.7452    0.1252 O   0  0  0  0  0  0
   -1.5341   -4.7203    0.0152 C   0  0  0  0  0  0
   -1.0841   -5.3185    1.3752 C   0  0  0  0  0  0
   -1.0321   -6.8589    1.3889 C   0  0  0  0  0  0
   -2.3358   -7.4925    0.8778 C   0  0  0  0  0  0
   -2.6979   -6.9680   -0.5210 C   0  0  0  0  0  0
   -2.7826   -5.4292   -0.5639 C   0  0  0  0  0  0
   -4.4650    1.3232    0.0009 H   0  0  0  0  0  0
    0.1993    3.1253    0.0348 H   0  0  0  0  0  0
   -1.7312    4.6290    0.0106 H   0  0  0  0  0  0
   -4.0174    3.7583   -0.0059 H   0  0  0  0  0  0
   -3.0658   -1.1737    0.0276 H   0  0  0  0  0  0
   -2.5803   -2.8896    0.0191 H   0  0  0  0  0  0
   -0.7361   -4.9766   -0.6867 H   0  0  0  0  0  0
   -0.1058   -4.9291    1.6594 H   0  0  0  0  0  0
   -1.7859   -4.9999    2.1477 H   0  0  0  0  0  0
   -0.1995   -7.1968    0.7697 H   0  0  0  0  0  0
   -0.8197   -7.2120    2.3989 H   0  0  0  0  0  0
   -2.2370   -8.5786    0.8542 H   0  0  0  0  0  0
   -3.1476   -7.2739    1.5737 H   0  0  0  0  0  0
   -1.9502   -7.3089   -1.2391 H   0  0  0  0  0  0
   -3.6460   -7.3994   -0.8445 H   0  0  0  0  0  0
   -3.6581   -5.1283    0.0138 H   0  0  0  0  0  0
   -2.9563   -5.1073   -1.5919 H   0  0  0  0  0  0
    1.2327    0.1579    0.0580 N   0  0  0  0  0  0
    2.1273    1.3026    0.0337 C   0  0  0  0  0  0
    3.6071    0.8871    0.0181 C   0  0  1  0  0  0
    4.1257    0.2406   -1.2736 C   0  0  0  0  0  0
    5.0511    1.4527   -1.4205 C   0  0  0  0  0  0
    4.4865    2.0714   -0.1870 O   0  0  0  0  0  0
    3.8927    0.3910    0.9475 H   0  0  0  0  0  0
    1.7366   -0.7178    0.0819 H   0  0  0  0  0  0
    1.9103    1.9046   -0.8494 H   0  0  0  0  0  0
    1.9403    1.9181    0.9141 H   0  0  0  0  0  0
    4.6376   -0.7096   -1.1201 H   0  0  0  0  0  0
    3.3828    0.1408   -2.0660 H   0  0  0  0  0  0
    6.1141    1.2596   -1.2702 H   0  0  0  0  0  0
    4.8454    2.1030   -2.2717 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 41  1  0  0  0
 38 39  1  0  0  0
 38 42  1  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
M  END
> <s_m_entry_id>
7459

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34107.3905831872

> <r_psp_Prime_Solv_GB>
-5184.34467771136

> <r_psp_Prime_Coulomb>
-26457.1633540085

> <r_psp_Prime_vdW>
-4058.40093499118

> <r_psp_Prime_Covalent>
4413.02764812386

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2174.1139271479

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.142803464596

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.952761139231

> <r_psp_Prime_Bond_SGB>
49975.9627069918

> <r_psp_Prime_Angle_Covalent>
2224.28082643213

> <r_psp_Prime_Angle_SGB>
-21649.5096896538

> <r_psp_Prime_Torsion_Covalent>
1721.79406055249

> <r_psp_Prime_NB14_LJ>
4237.78877252367

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25581.2286195734

> <r_psp_Prime_NB14_SGB>
-15630.1785242337

> <r_psp_Prime_NBShort_LJ>
-7881.51423030354

> <r_psp_Prime_NBShort_Lipo>
-2174.1139271479

> <r_psp_Prime_NBShort_Elec>
-53055.3737689778

> <r_psp_Prime_NBShort_SGB>
18025.7417203262

> <r_psp_Prime_NBLong_LJ>
-414.675477211304

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.98179539585

> <r_psp_Prime_NBLong_SGB>
-1160.92665190525

> <r_psp_Prime_Self_SGB>
-34745.4342392367

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
383

> <i_lp_mmshare_version>
53156

> <s_epik_input>
TzFbQ0gyXVtDSDJdW0NAQEhdMVtDSDJdW05IXWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.015653

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,89942934-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1498

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-7.87541235155904

> <r_i_glide_ligand_efficiency>
-0.32814218131496

> <r_i_glide_ligand_efficiency_sa>
-0.94652583899977

> <r_i_glide_ligand_efficiency_ln>
-1.88494755485311

> <r_i_glide_gscore>
-7.87541235155904

> <r_i_glide_evdw>
-40.0474472045898

> <r_i_glide_ecoul>
-1.22348248958588

> <r_i_glide_energy>
-41.2709296941757

> <r_i_glide_einternal>
2.83564305305481

> <r_i_glide_emodel>
-59.0541596269017

> <i_i_glide_confnum>
33

> <i_i_glide_posenum>
19

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
89942934

> <s_rge_R1_s_m_title>
89942934

> <s_rge_R1_s_m_entry_id>
17220

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.636

> <s_rge_R1_s_m_smiles>
[*]NCC1CCO1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
509

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
636

> <r_rge_R1_r_sd_MW>
87.1204

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
35.25

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.8688

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NCC1CCO1

> <i_rge_R1_i_sd_canvasUID>
577

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NCC1CCO1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
2341450da9f5282baa7bca91b03181383059057fab6ec8f05a1352e9

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-39.3507480345361

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.5543653842542

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.31469494362591

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0451983814153891

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.3917065488627

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
33.5052798653314

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.1794525288715

> <r_psp_Lig_Strain_Energy>
3.04144151199552

> <r_psp_Lig_Strain_Coulomb>
0.0925595327674174

> <r_psp_Lig_Strain_Covalent>
1.31489581174029

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.00252859185289989

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.161564184111171

> <r_psp_Lig_Strain_vdW>
1.47495057522959

> <r_psp_Ligand_Energy>
27.2112055811263

> <r_psp_Ligand_Coulomb>
6.30682531877864

> <r_psp_Ligand_Covalent>
21.3064273588219

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.19758826155296

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.2981772141061

> <r_psp_Ligand_vdW>
12.0937183791848

> <r_psp_Complex_Energy>
-34107.3905831872

> <r_psp_Complex_Coulomb>
-26457.1633540085

> <r_psp_Complex_Covalent>
4413.02764812386

> <r_psp_Complex_Hbond>
-550.142803464596

> <r_psp_Complex_Lipo>
-2174.1139271479

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5184.34467771136

> <r_psp_Complex_vdW>
-4058.40093499118

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-42.3921895464809

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.64692491706228

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.00020086811400688

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0451983814151617

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.3891779570049

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
33.3437156812224

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.6544031041058

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.639614501439

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.45942175215851

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.41843969283157

> <r_i_glide_lipo>
-4.70513283877256

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.03478704726037

> <r_i_glide_erotb>
1.05040226814126

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1978

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   327.425

> <r_qp_dipole>
     5.243

> <r_qp_SASA>
   633.378

> <r_qp_FOSA>
   403.480

> <r_qp_FISA>
    56.740

> <r_qp_PISA>
   173.158

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1106.667

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0248357

> <r_qp_ACxDN^.5/SA>
   0.0100477

> <r_qp_glob>
   0.8169210

> <r_qp_QPpolrz>
    36.578

> <r_qp_QPlogPC16>
    10.552

> <r_qp_QPlogPoct>
    17.111

> <r_qp_QPlogPw>
     9.066

> <r_qp_QPlogPo/w>
     3.452

> <r_qp_QPlogS>
    -4.031

> <r_qp_CIQPlogS>
    -3.272

> <r_qp_QPlogHERG>
    -6.046

> <r_qp_QPPCaco>
   715.704

> <r_qp_QPlogBB>
     0.094

> <r_qp_QPPMDCK>
   381.254

> <r_qp_QPlogKp>
    -3.538

> <r_qp_IP(eV)>
     7.394

> <r_qp_EA(eV)>
     0.208

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.481

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    71.319

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00883387405777831

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,89944458
                    3D
 Structure written by MMmdl.
 50 53  0  0  1  0            999 V2000
   -3.2845   -1.4719   -0.1613 C   0  0  0  0  0  0
   -2.1470   -0.6572   -0.1367 C   0  0  0  0  0  0
   -0.8407   -1.1779    0.0909 C   0  0  0  0  0  0
   -0.6933   -2.5608    0.2963 C   0  0  0  0  0  0
   -1.8258   -3.3728    0.2775 C   0  0  0  0  0  0
   -3.0911   -2.8370    0.0527 C   0  0  0  0  0  0
    0.0670   -0.0623    0.0284 C   0  0  0  0  0  0
   -0.6922    1.0982   -0.1697 C   0  0  0  0  0  0
   -2.0039    0.7022   -0.3146 N   0  0  0  0  0  0
   -0.2860    2.4730   -0.3560 C   0  0  0  0  0  0
    0.9030    2.7778    0.1956 N   0  0  0  0  0  0
   -0.9975    3.2830   -0.9536 O   0  0  0  0  0  0
    1.5874    4.0674    0.1235 C   0  0  0  0  0  0
    2.6538    4.2391    1.2325 C   0  0  0  0  0  0
    3.4200    5.5739    1.1540 C   0  0  0  0  0  0
    3.9998    5.8287   -0.2467 C   0  0  0  0  0  0
    2.9040    5.7651   -1.3226 C   0  0  0  0  0  0
    2.1243    4.4361   -1.2854 C   0  0  0  0  0  0
   -4.2722   -1.0711   -0.3368 H   0  0  0  0  0  0
    0.2818   -2.9922    0.4682 H   0  0  0  0  0  0
   -1.7204   -4.4358    0.4382 H   0  0  0  0  0  0
   -3.9461   -3.4971    0.0429 H   0  0  0  0  0  0
   -2.7386    1.3674   -0.5087 H   0  0  0  0  0  0
    1.4278    2.0262    0.6194 H   0  0  0  0  0  0
    0.8365    4.8279    0.3537 H   0  0  0  0  0  0
    2.1932    4.1463    2.2173 H   0  0  0  0  0  0
    3.3833    3.4317    1.1472 H   0  0  0  0  0  0
    2.7488    6.3915    1.4219 H   0  0  0  0  0  0
    4.2204    5.5852    1.8948 H   0  0  0  0  0  0
    4.4909    6.8021   -0.2742 H   0  0  0  0  0  0
    4.7723    5.0893   -0.4649 H   0  0  0  0  0  0
    2.2094    6.5944   -1.1789 H   0  0  0  0  0  0
    3.3446    5.9084   -2.3101 H   0  0  0  0  0  0
    2.7953    3.6445   -1.6235 H   0  0  0  0  0  0
    1.3055    4.4841   -2.0048 H   0  0  0  0  0  0
    2.2219   -1.2294   -1.9667 C   0  0  0  0  0  0
    2.3161   -0.0120   -1.0235 C   0  0  1  0  0  0
    1.4425   -0.1793    0.1455 N   0  0  0  0  0  0
    2.0887   -0.4762    1.3011 C   0  0  0  0  0  0
    1.6087   -0.6825    2.4157 O   0  0  0  0  0  0
    3.5786   -0.4859    0.9685 C   0  0  0  0  0  0
    3.6942    0.1505   -0.4003 C   0  0  0  0  0  0
    2.0619    0.8902   -1.5818 H   0  0  0  0  0  0
    2.8568   -1.0864   -2.8413 H   0  0  0  0  0  0
    1.2031   -1.3880   -2.3218 H   0  0  0  0  0  0
    2.5612   -2.1442   -1.4786 H   0  0  0  0  0  0
    4.1745    0.0312    1.7215 H   0  0  0  0  0  0
    3.9067   -1.5258    0.9383 H   0  0  0  0  0  0
    4.5064   -0.2515   -1.0079 H   0  0  0  0  0  0
    3.8960    1.2146   -0.2609 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 46  1  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 37 43  1  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 39 41  1  0  0  0
 41 42  1  0  0  0
 41 47  1  0  0  0
 41 48  1  0  0  0
 42 49  1  0  0  0
 42 50  1  0  0  0
M  END
> <s_m_entry_id>
7357

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34126.2390534696

> <r_psp_Prime_Solv_GB>
-5192.85588712611

> <r_psp_Prime_Coulomb>
-26472.5821477116

> <r_psp_Prime_vdW>
-4061.15526409433

> <r_psp_Prime_Covalent>
4421.66183988829

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2174.95609539964

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.098965038654

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.497633083557

> <r_psp_Prime_Bond_SGB>
49981.7241374659

> <r_psp_Prime_Angle_Covalent>
2223.37172474971

> <r_psp_Prime_Angle_SGB>
-21656.9672291997

> <r_psp_Prime_Torsion_Covalent>
1729.79248205502

> <r_psp_Prime_NB14_LJ>
4238.42273379734

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25580.1478383856

> <r_psp_Prime_NB14_SGB>
-15632.9957671483

> <r_psp_Prime_NBShort_LJ>
-7884.39521411434

> <r_psp_Prime_NBShort_Lipo>
-2174.95609539964

> <r_psp_Prime_NBShort_Elec>
-53069.787586942

> <r_psp_Prime_NBShort_SGB>
18029.4885328708

> <r_psp_Prime_NBLong_LJ>
-415.182783777334

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.05760084485

> <r_psp_Prime_NBLong_SGB>
-1166.07646029353

> <r_psp_Prime_Self_SGB>
-34748.0291008213

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
281

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oW0NAQEhdM1tDSDNdKUMoPU8pW0NIMl1bQ0gyXTMpYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
28.501994

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,89944458-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
374

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-9.01015400031096

> <r_i_glide_ligand_efficiency>
-0.360406160012438

> <r_i_glide_ligand_efficiency_sa>
-1.05383400370683

> <r_i_glide_ligand_efficiency_ln>
-2.13567651060041

> <r_i_glide_gscore>
-9.01015400031096

> <r_i_glide_evdw>
-44.8763885498047

> <r_i_glide_ecoul>
-1.12532603740692

> <r_i_glide_energy>
-46.0017145872116

> <r_i_glide_einternal>
4.85779237747192

> <r_i_glide_emodel>
-64.7718692932153

> <i_i_glide_confnum>
16

> <i_i_glide_posenum>
364

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
89944458

> <s_rge_R1_s_m_title>
89944458

> <s_rge_R1_s_m_entry_id>
16239

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.169

> <s_rge_R1_s_m_smiles>
[*]N1C(C)CCC1=O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
102

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
169

> <r_rge_R1_r_sd_MW>
99.1311

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
29.1

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.0067

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(N1)CCC1=O

> <i_rge_R1_i_sd_canvasUID>
115

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(N1)CCC1=O

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
0c0e5302c000ca679aaece577dea93a70a632ed87f290bd1a13659f6

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-41.5299561182474

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.10336209793968

> <r_psp_MMGBSA_dG_Bind_Covalent>
8.01337850097207

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00135995547282164

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.9151097758017

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
26.8490919090573

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.3725946989757

> <r_psp_Lig_Strain_Energy>
7.89955789293904

> <r_psp_Lig_Strain_Coulomb>
-1.57954173888144

> <r_psp_Lig_Strain_Covalent>
8.01357936908525

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0993649614185099

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.165823571525976

> <r_psp_Lig_Strain_vdW>
1.73070879567972

> <r_psp_Ligand_Energy>
10.5419433824569

> <r_psp_Ligand_Coulomb>
-7.56297167065436

> <r_psp_Ligand_Covalent>
23.2419355659085

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.51635328635647

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-13.1531986725792

> <r_psp_Ligand_vdW>
9.53253144613844

> <r_psp_Complex_Energy>
-34126.2390534696

> <r_psp_Complex_Coulomb>
-26472.5821477116

> <r_psp_Complex_Covalent>
4421.66183988829

> <r_psp_Complex_Hbond>
-550.098965038654

> <r_psp_Complex_Lipo>
-2174.95609539964

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5192.85588712611

> <r_psp_Complex_vdW>
-4061.15526409433

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.4295140111353

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.52382035909613

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00135995547259427

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.8157448143784

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
27.0149154805849

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.1033034946599

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.66119824472989

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.49179736709484

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.84384415238028

> <r_i_glide_lipo>
-4.36892184933698

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.88564044987056

> <r_i_glide_erotb>
0.657026631997848

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
305

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   339.436

> <r_qp_dipole>
     4.286

> <r_qp_SASA>
   600.324

> <r_qp_FOSA>
   346.922

> <r_qp_FISA>
    98.061

> <r_qp_PISA>
   155.341

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1097.613

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0167332

> <r_qp_ACxDN^.5/SA>
   0.0129566

> <r_qp_glob>
   0.8571940

> <r_qp_QPpolrz>
    37.972

> <r_qp_QPlogPC16>
    10.686

> <r_qp_QPlogPoct>
    18.449

> <r_qp_QPlogPw>
    10.793

> <r_qp_QPlogPo/w>
     3.256

> <r_qp_QPlogS>
    -4.880

> <r_qp_CIQPlogS>
    -4.496

> <r_qp_QPlogHERG>
    -4.584

> <r_qp_QPPCaco>
  1164.104

> <r_qp_QPlogBB>
    -0.447

> <r_qp_QPPMDCK>
   583.014

> <r_qp_QPlogKp>
    -2.588

> <r_qp_IP(eV)>
     8.459

> <r_qp_EA(eV)>
     0.595

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.441

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    76.843

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0115708122939005

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,89944458
                    3D
 Structure written by MMmdl.
 50 53  0  0  1  0            999 V2000
   -3.2497   -1.6077   -0.1550 C   0  0  0  0  0  0
   -2.1488   -0.7458   -0.0962 C   0  0  0  0  0  0
   -0.8063   -1.2183   -0.1499 C   0  0  0  0  0  0
   -0.5835   -2.6016   -0.2626 C   0  0  0  0  0  0
   -1.6785   -3.4614   -0.3244 C   0  0  0  0  0  0
   -2.9807   -2.9716   -0.2719 C   0  0  0  0  0  0
    0.0453   -0.0617   -0.0506 C   0  0  0  0  0  0
   -0.7752    1.0724    0.0073 C   0  0  0  0  0  0
   -2.0786    0.6253    0.0249 N   0  0  0  0  0  0
   -0.4513    2.4728    0.1657 C   0  0  0  0  0  0
    0.7882    2.8076   -0.2404 N   0  0  0  0  0  0
   -1.2630    3.2700    0.6402 O   0  0  0  0  0  0
    1.3852    4.1427   -0.1888 C   0  0  0  0  0  0
    0.8657    5.1349   -1.2604 C   0  0  0  0  0  0
    1.5619    6.5094   -1.2155 C   0  0  0  0  0  0
    1.5720    7.1154    0.1978 C   0  0  0  0  0  0
    2.2092    6.1533    1.2137 C   0  0  0  0  0  0
    1.5192    4.7753    1.2229 C   0  0  0  0  0  0
   -4.2653   -1.2427   -0.1122 H   0  0  0  0  0  0
    0.4208   -2.9970   -0.3019 H   0  0  0  0  0  0
   -1.5148   -4.5254   -0.4131 H   0  0  0  0  0  0
   -3.8054   -3.6677   -0.3213 H   0  0  0  0  0  0
   -2.8557    1.2660    0.1008 H   0  0  0  0  0  0
    1.2297    2.1665   -0.8838 H   0  0  0  0  0  0
    2.4200    3.9459   -0.4754 H   0  0  0  0  0  0
    0.9781    4.7060   -2.2574 H   0  0  0  0  0  0
   -0.2023    5.2965   -1.1051 H   0  0  0  0  0  0
    2.5887    6.4043   -1.5690 H   0  0  0  0  0  0
    1.0727    7.1943   -1.9092 H   0  0  0  0  0  0
    2.1140    8.0619    0.1921 H   0  0  0  0  0  0
    0.5512    7.3495    0.5041 H   0  0  0  0  0  0
    3.2667    6.0258    0.9767 H   0  0  0  0  0  0
    2.1741    6.5915    2.2120 H   0  0  0  0  0  0
    0.5272    4.9118    1.6547 H   0  0  0  0  0  0
    2.0624    4.1017    1.8876 H   0  0  0  0  0  0
    2.0045   -1.0756    2.2041 C   0  0  0  0  0  0
    2.1704    0.1061    1.2262 C   0  0  2  0  0  0
    1.4285   -0.1277   -0.0199 N   0  0  0  0  0  0
    2.2003   -0.4422   -1.0906 C   0  0  0  0  0  0
    1.8452   -0.7010   -2.2406 O   0  0  0  0  0  0
    3.6469   -0.3974   -0.6052 C   0  0  0  0  0  0
    3.6031    0.2831    0.7464 C   0  0  0  0  0  0
    1.8367    1.0219    1.7163 H   0  0  0  0  0  0
    2.5667   -0.8957    3.1207 H   0  0  0  0  0  0
    2.3842   -2.0065    1.7804 H   0  0  0  0  0  0
    0.9610   -1.2230    2.4842 H   0  0  0  0  0  0
    3.9970   -1.4257   -0.5058 H   0  0  0  0  0  0
    4.3044    0.1135   -1.3095 H   0  0  0  0  0  0
    3.7964    1.3469    0.5937 H   0  0  0  0  0  0
    4.3548   -0.0814    1.4482 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 46  1  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 37 43  1  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 39 41  1  0  0  0
 41 42  1  0  0  0
 41 47  1  0  0  0
 41 48  1  0  0  0
 42 49  1  0  0  0
 42 50  1  0  0  0
M  END
> <s_m_entry_id>
7419

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34129.9463648035

> <r_psp_Prime_Solv_GB>
-5192.26266956509

> <r_psp_Prime_Coulomb>
-26472.8327641695

> <r_psp_Prime_vdW>
-4062.46795434727

> <r_psp_Prime_Covalent>
4419.80167359982

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.83249490165

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.099621432289

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.360708785459

> <r_psp_Prime_Bond_SGB>
49976.6542709523

> <r_psp_Prime_Angle_Covalent>
2222.092541969

> <r_psp_Prime_Angle_SGB>
-21655.5327894404

> <r_psp_Prime_Torsion_Covalent>
1730.34842284536

> <r_psp_Prime_NB14_LJ>
4238.65797166215

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25580.2006757721

> <r_psp_Prime_NB14_SGB>
-15629.2987456966

> <r_psp_Prime_NBShort_LJ>
-7886.29392871673

> <r_psp_Prime_NBShort_Lipo>
-2175.83249490165

> <r_psp_Prime_NBShort_Elec>
-53071.072354255

> <r_psp_Prime_NBShort_SGB>
18026.6026803936

> <r_psp_Prime_NBLong_LJ>
-414.831997292691

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.03891431343

> <r_psp_Prime_NBLong_SGB>
-1166.37570015829

> <r_psp_Prime_Self_SGB>
-34744.3123856158

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
343

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oW0NASF0zW0NIM10pQyg9TylbQ0gyXVtDSDJdMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
28.943506

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,89944458-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
373

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-9.77382466922896

> <r_i_glide_ligand_efficiency>
-0.390952986769158

> <r_i_glide_ligand_efficiency_sa>
-1.14315346689376

> <r_i_glide_ligand_efficiency_ln>
-2.31668934449719

> <r_i_glide_gscore>
-9.77382466922896

> <r_i_glide_evdw>
-45.1338005065918

> <r_i_glide_ecoul>
-0.80593878030777

> <r_i_glide_energy>
-45.9397392868996

> <r_i_glide_einternal>
6.6707968711853

> <r_i_glide_emodel>
-68.3369716259696

> <i_i_glide_confnum>
44

> <i_i_glide_posenum>
88

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
89944458

> <s_rge_R1_s_m_title>
89944458

> <s_rge_R1_s_m_entry_id>
16239

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.169

> <s_rge_R1_s_m_smiles>
[*]N1C(C)CCC1=O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
102

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
169

> <r_rge_R1_r_sd_MW>
99.1311

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
29.1

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.0067

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(N1)CCC1=O

> <i_rge_R1_i_sd_canvasUID>
115

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(N1)CCC1=O

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
13c658b35d5c3c4603282e6f2afba59c1ec0aba0323fb8d0c873aaa3

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-44.2169711299648

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.29346985476514

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.32632397378438

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00201634910808934

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.7685074279011

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
26.5948943180092

> <r_psp_MMGBSA_dG_Bind_vdW>
-49.0741957898967

> <r_psp_Lig_Strain_Energy>
7.21345522347227

> <r_psp_Lig_Strain_Coulomb>
0.0244799310014656

> <r_psp_Lig_Strain_Covalent>
5.32652484189721

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0487298670725307

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.270639891432239

> <r_psp_Lig_Strain_vdW>
2.18182020907831

> <r_psp_Ligand_Energy>
9.52164706026602

> <r_psp_Ligand_Coulomb>
-10.6234803717002

> <r_psp_Ligand_Covalent>
24.0688238046242

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.53935513626796

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.3057835205099

> <r_psp_Ligand_vdW>
9.92144228411988

> <r_psp_Complex_Energy>
-34129.9463648035

> <r_psp_Complex_Coulomb>
-26472.8327641695

> <r_psp_Complex_Covalent>
4419.80167359982

> <r_psp_Complex_Hbond>
-550.099621432289

> <r_psp_Complex_Lipo>
-2175.83249490165

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5192.26266956509

> <r_psp_Complex_vdW>
-4062.46795434727

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-51.430426353385

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.31794978580729

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00201634910786197

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.7197775608238

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
26.8655342094435

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-51.2560159989794

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.76867884519859

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.65301826779789

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.4807472334994

> <r_i_glide_lipo>
-5.15140091738892

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.90186954146213

> <r_i_glide_erotb>
0.657026631997848

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
16

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   339.436

> <r_qp_dipole>
     3.629

> <r_qp_SASA>
   612.110

> <r_qp_FOSA>
   364.980

> <r_qp_FISA>
    90.920

> <r_qp_PISA>
   156.210

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1110.200

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0118633

> <r_qp_ACxDN^.5/SA>
   0.0127072

> <r_qp_glob>
   0.8471041

> <r_qp_QPpolrz>
    38.484

> <r_qp_QPlogPC16>
    10.739

> <r_qp_QPlogPoct>
    18.496

> <r_qp_QPlogPw>
    10.779

> <r_qp_QPlogPo/w>
     3.377

> <r_qp_QPlogS>
    -5.078

> <r_qp_CIQPlogS>
    -4.496

> <r_qp_QPlogHERG>
    -4.751

> <r_qp_QPPCaco>
  1360.525

> <r_qp_QPlogBB>
    -0.402

> <r_qp_QPPMDCK>
   690.035

> <r_qp_QPlogKp>
    -2.453

> <r_qp_IP(eV)>
     8.454

> <r_qp_EA(eV)>
     0.597

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.466

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    75.966

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00999125078101117

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,89944458
                    3D
 Structure written by MMmdl.
 50 53  0  0  1  0            999 V2000
   -3.3927    1.6919   -0.0164 C   0  0  0  0  0  0
   -2.3196    0.7938   -0.0022 C   0  0  0  0  0  0
   -0.9622    1.2200    0.0041 C   0  0  0  0  0  0
   -0.6966    2.6007   -0.0095 C   0  0  0  0  0  0
   -1.7617    3.4993   -0.0256 C   0  0  0  0  0  0
   -3.0796    3.0511   -0.0278 C   0  0  0  0  0  0
   -0.1307    0.0425    0.0229 C   0  0  0  0  0  0
   -0.9970   -1.0596    0.0159 C   0  0  0  0  0  0
   -2.2916   -0.5795    0.0033 N   0  0  0  0  0  0
   -0.6679   -2.4741   -0.0099 C   0  0  0  0  0  0
   -1.7229   -3.3133    0.0478 N   0  0  0  0  0  0
    0.4975   -2.8625   -0.1004 O   0  0  0  0  0  0
   -1.6557   -4.7762    0.0318 C   0  0  0  0  0  0
   -1.0626   -5.4194    1.3137 C   0  0  0  0  0  0
   -1.0508   -6.9607    1.2826 C   0  0  0  0  0  0
   -2.4233   -7.5492    0.9174 C   0  0  0  0  0  0
   -2.9394   -6.9766   -0.4122 C   0  0  0  0  0  0
   -2.9856   -5.4360   -0.4059 C   0  0  0  0  0  0
   -4.4199    1.3580   -0.0205 H   0  0  0  0  0  0
    0.3194    2.9672   -0.0099 H   0  0  0  0  0  0
   -1.5620    4.5608   -0.0366 H   0  0  0  0  0  0
   -3.8805    3.7759   -0.0401 H   0  0  0  0  0  0
   -3.0894   -1.1978   -0.0083 H   0  0  0  0  0  0
   -2.6374   -2.9194    0.2111 H   0  0  0  0  0  0
   -0.9564   -5.0377   -0.7668 H   0  0  0  0  0  0
   -0.0469   -5.0612    1.4859 H   0  0  0  0  0  0
   -1.6571   -5.1043    2.1727 H   0  0  0  0  0  0
   -0.3085   -7.3002    0.5585 H   0  0  0  0  0  0
   -0.7278   -7.3473    2.2501 H   0  0  0  0  0  0
   -2.3566   -8.6360    0.8524 H   0  0  0  0  0  0
   -3.1386   -7.3340    1.7125 H   0  0  0  0  0  0
   -2.2953   -7.3149   -1.2255 H   0  0  0  0  0  0
   -3.9314   -7.3754   -0.6269 H   0  0  0  0  0  0
   -3.7754   -5.1280    0.2813 H   0  0  0  0  0  0
   -3.2732   -5.0820   -1.3970 H   0  0  0  0  0  0
    1.3922    0.0633    0.0303 C   0  0  0  0  0  0
    2.0053   -0.0393   -1.3843 C   0  0  1  0  0  0
    1.6019    1.0384   -2.2831 N   0  0  0  0  0  0
    2.5729    1.5555   -3.0564 C   0  0  0  0  0  0
    2.4662    2.4338   -3.9089 O   0  0  0  0  0  0
    3.8547    0.8186   -2.6742 C   0  0  0  0  0  0
    3.5262    0.0524   -1.4060 C   0  0  0  0  0  0
    1.6886   -0.9747   -1.8503 H   0  0  0  0  0  0
    1.7503    0.9697    0.5208 H   0  0  0  0  0  0
    1.7830   -0.7491    0.6432 H   0  0  0  0  0  0
    0.6284    1.2738   -2.4103 H   0  0  0  0  0  0
    4.0980    0.1312   -3.4855 H   0  0  0  0  0  0
    4.6979    1.4984   -2.5459 H   0  0  0  0  0  0
    3.8846    0.6312   -0.5523 H   0  0  0  0  0  0
    4.0072   -0.9245   -1.3425 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 37 43  1  0  0  0
 38 39  1  0  0  0
 38 46  1  0  0  0
 39 40  2  0  0  0
 39 41  1  0  0  0
 41 42  1  0  0  0
 41 47  1  0  0  0
 41 48  1  0  0  0
 42 49  1  0  0  0
 42 50  1  0  0  0
M  END
> <s_m_entry_id>
7205

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34169.8008379567

> <r_psp_Prime_Solv_GB>
-5193.90552184148

> <r_psp_Prime_Coulomb>
-26508.0643508707

> <r_psp_Prime_vdW>
-4059.90930203081

> <r_psp_Prime_Covalent>
4412.38396109647

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.92616703625

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.126923286407

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.906138312175

> <r_psp_Prime_Bond_SGB>
49989.0330004198

> <r_psp_Prime_Angle_Covalent>
2224.81753916459

> <r_psp_Prime_Angle_SGB>
-21671.642097143

> <r_psp_Prime_Torsion_Covalent>
1720.66028361971

> <r_psp_Prime_NB14_LJ>
4239.2244453723

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25537.5061912219

> <r_psp_Prime_NB14_SGB>
-15615.9026549041

> <r_psp_Prime_NBShort_LJ>
-7884.35291882153

> <r_psp_Prime_NBShort_Lipo>
-2173.92616703625

> <r_psp_Prime_NBShort_Elec>
-53066.6651474173

> <r_psp_Prime_NBShort_SGB>
18024.5030605923

> <r_psp_Prime_NBLong_LJ>
-414.780828581587

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1021.09460532474

> <r_psp_Prime_NBLong_SGB>
-1169.32566777731

> <r_psp_Prime_Self_SGB>
-34750.5711630292

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
129

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIMl0xW0NIMl1DKD1PKVtOSF1bQ0BASF0xW0NIMl1jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
22.969661

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,89944458-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
371

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.00324833884459

> <r_i_glide_ligand_efficiency>
-0.320129933553784

> <r_i_glide_ligand_efficiency_sa>
-0.93606560323981

> <r_i_glide_ligand_efficiency_ln>
-1.89700969430514

> <r_i_glide_gscore>
-8.00324833884459

> <r_i_glide_evdw>
-38.9609222412109

> <r_i_glide_ecoul>
-0.350636839866638

> <r_i_glide_energy>
-39.3115590810776

> <r_i_glide_einternal>
4.56919193267822

> <r_i_glide_emodel>
-53.8183054821393

> <i_i_glide_confnum>
71

> <i_i_glide_posenum>
67

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
89944458

> <s_rge_R1_s_m_title>
89944458

> <s_rge_R1_s_m_entry_id>
16238

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.169

> <s_rge_R1_s_m_smiles>
[*]CC(N1)CCC1=O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
102

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
169

> <r_rge_R1_r_sd_MW>
99.1311

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
29.1

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.0067

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(N1)CCC1=O

> <i_rge_R1_i_sd_canvasUID>
115

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(N1)CCC1=O

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
4f6cf4d9fc25ea07102c8ab46c2af1663289c4f81510d0875009b6a4

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-45.4596580090438

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.10937158698653

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.32704800164356

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0293182032256709

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.2773350644984

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
24.3618618094488

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.7325429653324

> <r_psp_Lig_Strain_Energy>
6.35402640092667

> <r_psp_Lig_Strain_Coulomb>
-0.610547776580283

> <r_psp_Lig_Strain_Covalent>
3.32724886975614

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0659057678093684

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.693578029444836

> <r_psp_Lig_Strain_vdW>
3.00965304611532

> <r_psp_Ligand_Energy>
-29.0901392138617

> <r_psp_Ligand_Coulomb>
-45.0391653406736

> <r_psp_Ligand_Covalent>
18.6503872734151

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.12419963427291

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.7156032883389

> <r_psp_Ligand_vdW>
10.1384417760086

> <r_psp_Complex_Energy>
-34169.8008379567

> <r_psp_Complex_Coulomb>
-26508.0643508707

> <r_psp_Complex_Covalent>
4412.38396109647

> <r_psp_Complex_Hbond>
-550.126923286407

> <r_psp_Complex_Lipo>
-2173.92616703625

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5193.90552184148

> <r_psp_Complex_vdW>
-4059.90930203081

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-51.8136844099208

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.49882381044517

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0293182032254435

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.2114292966839

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
23.6682837800063

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.7421960114521

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.81838632036175

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.72757948054263

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.7753012641618

> <r_i_glide_lipo>
-4.45336821985363

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.37052177094773

> <r_i_glide_erotb>
0.82128328999731

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1840

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
1

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   339.436

> <r_qp_dipole>
     9.699

> <r_qp_SASA>
   654.737

> <r_qp_FOSA>
   371.987

> <r_qp_FISA>
   114.948

> <r_qp_PISA>
   167.802

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1141.904

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0823796

> <r_qp_ACxDN^.5/SA>
   0.0132271

> <r_qp_glob>
   0.8069580

> <r_qp_QPpolrz>
    38.579

> <r_qp_QPlogPC16>
    11.494

> <r_qp_QPlogPoct>
    20.608

> <r_qp_QPlogPw>
    15.131

> <r_qp_QPlogPo/w>
     2.772

> <r_qp_QPlogS>
    -3.918

> <r_qp_CIQPlogS>
    -3.945

> <r_qp_QPlogHERG>
    -4.081

> <r_qp_QPPCaco>
   340.350

> <r_qp_QPlogBB>
    -0.854

> <r_qp_QPPMDCK>
   391.362

> <r_qp_QPlogKp>
    -2.663

> <r_qp_IP(eV)>
     8.615

> <r_qp_EA(eV)>
     0.654

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.123

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    88.494

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
    46.975

> <r_qp_PSA>
    92.048

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.089132804608777

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,92490803
                    3D
 Structure written by MMmdl.
 45 48  0  0  1  0            999 V2000
   -3.3138    1.7261    0.2155 C   0  0  0  0  0  0
   -2.2552    0.8149    0.1307 C   0  0  0  0  0  0
   -0.8908    1.2222    0.1225 C   0  0  0  0  0  0
   -0.6049    2.5962    0.2156 C   0  0  0  0  0  0
   -1.6561    3.5069    0.3033 C   0  0  0  0  0  0
   -2.9801    3.0777    0.3016 C   0  0  0  0  0  0
   -0.0848    0.0317    0.0181 C   0  0  0  0  0  0
   -0.9663   -1.0582   -0.0064 C   0  0  0  0  0  0
   -2.2512   -0.5571    0.0399 N   0  0  0  0  0  0
   -0.6788   -2.4683   -0.1744 C   0  0  0  0  0  0
   -1.6344   -3.2987    0.2901 N   0  0  0  0  0  0
    0.3710   -2.8552   -0.6900 O   0  0  0  0  0  0
   -1.5990   -4.7617    0.2405 C   0  0  0  0  0  0
   -2.5652   -5.4220    1.2539 C   0  0  0  0  0  0
   -2.5646   -6.9628    1.2013 C   0  0  0  0  0  0
   -2.7650   -7.4977   -0.2258 C   0  0  0  0  0  0
   -1.7196   -6.9157   -1.1904 C   0  0  0  0  0  0
   -1.7095   -5.3743   -1.1815 C   0  0  0  0  0  0
   -4.3457    1.4066    0.2175 H   0  0  0  0  0  0
    0.4159    2.9483    0.2214 H   0  0  0  0  0  0
   -1.4403    4.5629    0.3748 H   0  0  0  0  0  0
   -3.7699    3.8117    0.3709 H   0  0  0  0  0  0
   -3.0592   -1.1613    0.0038 H   0  0  0  0  0  0
   -2.4878   -2.8923    0.6435 H   0  0  0  0  0  0
   -0.6055   -5.0506    0.5938 H   0  0  0  0  0  0
   -2.3275   -5.0973    2.2681 H   0  0  0  0  0  0
   -3.5811   -5.0833    1.0434 H   0  0  0  0  0  0
   -1.6198   -7.3375    1.5985 H   0  0  0  0  0  0
   -3.3437   -7.3547    1.8563 H   0  0  0  0  0  0
   -2.7052   -8.5868   -0.2266 H   0  0  0  0  0  0
   -3.7677   -7.2460   -0.5751 H   0  0  0  0  0  0
   -0.7300   -7.2834   -0.9144 H   0  0  0  0  0  0
   -1.9050   -7.2792   -2.2020 H   0  0  0  0  0  0
   -2.6367   -5.0296   -1.6418 H   0  0  0  0  0  0
   -0.8941   -5.0223   -1.8146 H   0  0  0  0  0  0
    1.9945    1.7427   -1.9778 C   0  0  0  0  0  0
    2.2211    0.7437   -0.8668 C   0  0  0  0  0  0
    1.3763    0.0139   -0.0295 C   0  0  0  0  0  0
    2.0927   -0.7493    0.7818 N   0  0  0  0  0  0
    3.4314   -0.5484    0.5096 N   0  0  0  0  0  0
    3.4731    0.3468   -0.4757 N   0  0  0  0  0  0
    0.9408    1.8262   -2.2439 H   0  0  0  0  0  0
    2.5286    1.4624   -2.8860 H   0  0  0  0  0  0
    2.3367    2.7389   -1.6971 H   0  0  0  0  0  0
    4.3411    0.6743   -0.8747 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 37  1  0  0  0
 37 38  2  0  0  0
 37 41  1  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 40 41  1  0  0  0
 41 45  1  0  0  0
M  END
> <s_m_entry_id>
7258

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34123.8773705035

> <r_psp_Prime_Solv_GB>
-5187.73182612224

> <r_psp_Prime_Coulomb>
-26477.802306373

> <r_psp_Prime_vdW>
-4062.22491095881

> <r_psp_Prime_Covalent>
4421.22977179216

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2170.97927405348

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.11629080056

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.44762446152

> <r_psp_Prime_Bond_SGB>
49974.1457533391

> <r_psp_Prime_Angle_Covalent>
2224.31752422333

> <r_psp_Prime_Angle_SGB>
-21652.160814259

> <r_psp_Prime_Torsion_Covalent>
1729.46462310731

> <r_psp_Prime_NB14_LJ>
4236.87326682033

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25573.0104971852

> <r_psp_Prime_NB14_SGB>
-15630.8208974191

> <r_psp_Prime_NBShort_LJ>
-7884.10076929181

> <r_psp_Prime_NBShort_Lipo>
-2170.97927405348

> <r_psp_Prime_NBShort_Elec>
-53068.6446658797

> <r_psp_Prime_NBShort_SGB>
18030.0077564593

> <r_psp_Prime_NBLong_LJ>
-414.99740848733

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.83186232148

> <r_psp_Prime_NBLong_SGB>
-1163.32247071685

> <r_psp_Prime_Self_SGB>
-34745.5811535256

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
182

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKGMzW0NIM10pbm5bbkhdMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
0.173826173826174

> <r_epik_Ionization_Penalty>
  0.0021

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0021

> <r_epik_State_Penalty>
  0.4107

> <r_epik_Charging_Adjusted_Penalty>
0.410679838952604

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.299449

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,92490803-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1500

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-7.18293959446753

> <r_i_glide_ligand_efficiency>
-0.29928914976948

> <r_i_glide_ligand_efficiency_sa>
-0.863299294390868

> <r_i_glide_ligand_efficiency_ln>
-1.71920704857681

> <r_i_glide_gscore>
-7.59363959446753

> <r_i_glide_evdw>
-41.1955947875977

> <r_i_glide_ecoul>
-1.798304438591

> <r_i_glide_energy>
-42.9938992261887

> <r_i_glide_einternal>
3.79833269119263

> <r_i_glide_emodel>
-59.4808107334449

> <i_i_glide_confnum>
28

> <i_i_glide_posenum>
107

> <r_i_glide_eff_state_penalty>
0.4107

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
92490803

> <s_rge_R1_s_m_title>
92490803

> <s_rge_R1_s_m_entry_id>
17222

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.637

> <s_rge_R1_s_m_smiles>
[*]c1c(C)[nH]nn1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
510

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
637

> <r_rge_R1_r_sd_MW>
83.0919

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
41.57

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.0931

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1cnn[nH]1

> <i_rge_R1_i_sd_canvasUID>
578

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1cnn[nH]1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
74792653bcc340b0f17def5c098d1713088c3b39e22e400d24c38bab

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-40.2270872890149

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.68193156737107

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.10792019695418

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0186857173786166

> <r_psp_MMGBSA_dG_Bind_Lipo>
-19.2971539590581

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
31.0755962651874

> <r_psp_MMGBSA_dG_Bind_vdW>
-48.4128325072643

> <r_psp_Lig_Strain_Energy>
3.82547362280548

> <r_psp_Lig_Strain_Coulomb>
0.339066986604088

> <r_psp_Lig_Strain_Covalent>
3.10812106506681

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0526994546299413

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.576549893853667

> <r_psp_Lig_Strain_vdW>
0.902136010358277

> <r_psp_Ligand_Energy>
11.6007575193371

> <r_psp_Ligand_Coulomb>
-12.2045608626308

> <r_psp_Ligand_Covalent>
27.7153257738

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.15748775694221

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.2556420248333

> <r_psp_Ligand_vdW>
9.50312238994336

> <r_psp_Complex_Energy>
-34123.8773705035

> <r_psp_Complex_Coulomb>
-26477.802306373

> <r_psp_Complex_Covalent>
4421.22977179216

> <r_psp_Complex_Hbond>
-550.11629080056

> <r_psp_Complex_Lipo>
-2170.97927405348

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.73182612224

> <r_psp_Complex_vdW>
-4062.22491095881

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-44.0525609117685

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-7.02099855401684

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0186857173783892

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-19.3498534136834

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
31.6521461590428

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.3149685176272

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.67612863704229

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.51419295556343

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.62818788901645

> <r_i_glide_lipo>
-3.75162751255343

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.22822387219541

> <r_i_glide_erotb>
0.715737195449853

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2370

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   323.397

> <r_qp_dipole>
     6.819

> <r_qp_SASA>
   618.693

> <r_qp_FOSA>
   312.403

> <r_qp_FISA>
   138.621

> <r_qp_PISA>
   167.670

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1068.547

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0435208

> <r_qp_ACxDN^.5/SA>
   0.0125979

> <r_qp_glob>
   0.8169936

> <r_qp_QPpolrz>
    36.926

> <r_qp_QPlogPC16>
    10.946

> <r_qp_QPlogPoct>
    19.431

> <r_qp_QPlogPw>
    11.677

> <r_qp_QPlogPo/w>
     2.971

> <r_qp_QPlogS>
    -5.314

> <r_qp_CIQPlogS>
    -4.637

> <r_qp_QPlogHERG>
    -5.293

> <r_qp_QPPCaco>
   480.131

> <r_qp_QPlogBB>
    -0.942

> <r_qp_QPPMDCK>
   223.840

> <r_qp_QPlogKp>
    -3.292

> <r_qp_IP(eV)>
     8.395

> <r_qp_EA(eV)>
     0.482

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.423

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    92.332

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    94.437

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.000801675938329829

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,93429663
                    3D
 Structure written by MMmdl.
 45 48  0  0  1  0            999 V2000
   -3.2935    1.7152   -0.2583 C   0  0  0  0  0  0
   -2.2399    0.7992   -0.1645 C   0  0  0  0  0  0
   -0.8754    1.2026   -0.1134 C   0  0  0  0  0  0
   -0.5831    2.5768   -0.1724 C   0  0  0  0  0  0
   -1.6293    3.4923   -0.2693 C   0  0  0  0  0  0
   -2.9542    3.0672   -0.3092 C   0  0  0  0  0  0
   -0.0777    0.0084   -0.0079 C   0  0  0  0  0  0
   -0.9590   -1.0803   -0.0262 C   0  0  0  0  0  0
   -2.2412   -0.5745   -0.0992 N   0  0  0  0  0  0
   -0.6735   -2.4945    0.1189 C   0  0  0  0  0  0
   -1.6502   -3.3189   -0.3123 N   0  0  0  0  0  0
    0.3931   -2.8916    0.5905 O   0  0  0  0  0  0
   -1.6205   -4.7823   -0.2625 C   0  0  0  0  0  0
   -1.6858   -5.3919    1.1637 C   0  0  0  0  0  0
   -1.7033   -6.9333    1.1774 C   0  0  0  0  0  0
   -2.7802   -7.5130    0.2465 C   0  0  0  0  0  0
   -2.6209   -6.9815   -1.1868 C   0  0  0  0  0  0
   -2.6222   -5.4410   -1.2418 C   0  0  0  0  0  0
   -4.3259    1.3996   -0.2920 H   0  0  0  0  0  0
    0.4384    2.9259   -0.1447 H   0  0  0  0  0  0
   -1.4089    4.5488   -0.3138 H   0  0  0  0  0  0
   -3.7400    3.8048   -0.3834 H   0  0  0  0  0  0
   -3.0516   -1.1766   -0.0963 H   0  0  0  0  0  0
   -2.5133   -2.9085   -0.6361 H   0  0  0  0  0  0
   -0.6409   -5.0761   -0.6488 H   0  0  0  0  0  0
   -0.8479   -5.0424    1.7683 H   0  0  0  0  0  0
   -2.5955   -5.0417    1.6542 H   0  0  0  0  0  0
   -0.7243   -7.3071    0.8732 H   0  0  0  0  0  0
   -1.8604   -7.2927    2.1951 H   0  0  0  0  0  0
   -2.7255   -8.6023    0.2473 H   0  0  0  0  0  0
   -3.7704   -7.2563    0.6263 H   0  0  0  0  0  0
   -1.6871   -7.3561   -1.6092 H   0  0  0  0  0  0
   -3.4177   -7.3756   -1.8189 H   0  0  0  0  0  0
   -3.6299   -5.1003   -0.9976 H   0  0  0  0  0  0
   -2.4177   -5.1180   -2.2637 H   0  0  0  0  0  0
    2.1433    1.7046    1.9303 C   0  0  0  0  0  0
    2.3268    0.6621    0.8504 C   0  0  0  0  0  0
    1.3753   -0.0153    0.0926 C   0  0  0  0  0  0
    2.0474   -0.8536   -0.7321 O   0  0  0  0  0  0
    3.3477   -0.6388   -0.4215 C   0  0  0  0  0  0
    3.5409    0.2594    0.5130 N   0  0  0  0  0  0
    1.0933    1.8516    2.1835 H   0  0  0  0  0  0
    2.5377    2.6740    1.6252 H   0  0  0  0  0  0
    2.6524    1.4243    2.8529 H   0  0  0  0  0  0
    4.0732   -1.2208   -0.9703 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 41  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 39 40  1  0  0  0
 40 41  2  0  0  0
 40 45  1  0  0  0
M  END
> <s_m_entry_id>
7470

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34124.8254480745

> <r_psp_Prime_Solv_GB>
-5188.91946001374

> <r_psp_Prime_Coulomb>
-26474.4011801821

> <r_psp_Prime_vdW>
-4060.5300241579

> <r_psp_Prime_Covalent>
4419.3564904236

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.94662142861

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.13211872817

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.859855428209

> <r_psp_Prime_Bond_SGB>
49968.9700508892

> <r_psp_Prime_Angle_Covalent>
2224.64952872758

> <r_psp_Prime_Angle_SGB>
-21653.1876861815

> <r_psp_Prime_Torsion_Covalent>
1726.84710626781

> <r_psp_Prime_NB14_LJ>
4235.72713592621

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25575.2753064635

> <r_psp_Prime_NB14_SGB>
-15627.0780663317

> <r_psp_Prime_NBShort_LJ>
-7881.64502504941

> <r_psp_Prime_NBShort_Lipo>
-2173.94662142861

> <r_psp_Prime_NBShort_Elec>
-53068.9675519219

> <r_psp_Prime_NBShort_SGB>
18026.3384557334

> <r_psp_Prime_NBLong_LJ>
-414.612135034704

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.29106527629

> <r_psp_Prime_NBLong_SGB>
-1164.93438695231

> <r_psp_Prime_Self_SGB>
-34739.0278271707

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
394

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKGMzW0NIM10pb1tjSF1uMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
33.496518

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,93429663-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1503

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.54076367055973

> <r_i_glide_ligand_efficiency>
-0.355865152939989

> <r_i_glide_ligand_efficiency_sa>
-1.02649272674274

> <r_i_glide_ligand_efficiency_ln>
-2.04419665647258

> <r_i_glide_gscore>
-8.54076367055973

> <r_i_glide_evdw>
-37.8666458129883

> <r_i_glide_ecoul>
-1.58590006828308

> <r_i_glide_energy>
-39.4525458812714

> <r_i_glide_einternal>
0.850384473800659

> <r_i_glide_emodel>
-59.6317130365076

> <i_i_glide_confnum>
57

> <i_i_glide_posenum>
32

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
93429663

> <s_rge_R1_s_m_title>
93429663

> <s_rge_R1_s_m_entry_id>
17225

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.638

> <s_rge_R1_s_m_smiles>
[*]c1c(C)nco1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
511

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
638

> <r_rge_R1_r_sd_MW>
83.0886

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.03

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.1724

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1cocn1

> <i_rge_R1_i_sd_canvasUID>
579

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1cocn1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
cdab71016d8d939000dda8862e560baf14fe13c0f616da4410525b9a

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-43.5617251848162

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.53595286120253

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.45856704509242

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0345136449886922

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.0146917526454

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.5262371150311

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.9613710860112

> <r_psp_Lig_Strain_Energy>
4.05799299824135

> <r_psp_Lig_Strain_Coulomb>
0.597346372662606

> <r_psp_Lig_Strain_Covalent>
2.45876791320515

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0111619856137397

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.217908312218341

> <r_psp_Lig_Strain_vdW>
1.20862503897818

> <r_psp_Ligand_Energy>
13.9873178441195

> <r_psp_Ligand_Coulomb>
-9.94941337790451

> <r_psp_Ligand_Covalent>
26.4913975570958

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.40729733848532

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.8939167661832

> <r_psp_Ligand_vdW>
9.7465477695967

> <r_psp_Complex_Energy>
-34124.8254480745

> <r_psp_Complex_Coulomb>
-26474.4011801821

> <r_psp_Complex_Covalent>
4419.3564904236

> <r_psp_Complex_Hbond>
-550.13211872817

> <r_psp_Complex_Lipo>
-2173.94662142861

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.91946001374

> <r_psp_Complex_vdW>
-4060.5300241579

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-47.6197181830066

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.13329923390484

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0345136449884649

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.0258537382542

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.7441454272512

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.1699961249938

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.81507188270067

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.72260782405101

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.426319754044

> <r_i_glide_lipo>
-4.93252346961098

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.19277297789011

> <r_i_glide_erotb>
0.715750077833241

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1007

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   323.394

> <r_qp_dipole>
     8.502

> <r_qp_SASA>
   604.658

> <r_qp_FOSA>
   311.486

> <r_qp_FISA>
    71.655

> <r_qp_PISA>
   221.517

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1061.760

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0680729

> <r_qp_ACxDN^.5/SA>
   0.0105249

> <r_qp_glob>
   0.8324140

> <r_qp_QPpolrz>
    37.169

> <r_qp_QPlogPC16>
    10.580

> <r_qp_QPlogPoct>
    18.209

> <r_qp_QPlogPw>
    10.089

> <r_qp_QPlogPo/w>
     3.476

> <r_qp_QPlogS>
    -5.085

> <r_qp_CIQPlogS>
    -4.734

> <r_qp_QPlogHERG>
    -5.300

> <r_qp_QPPCaco>
  2072.011

> <r_qp_QPlogBB>
    -0.246

> <r_qp_QPPMDCK>
  1087.258

> <r_qp_QPlogKp>
    -1.868

> <r_qp_IP(eV)>
     8.360

> <r_qp_EA(eV)>
     0.715

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.498

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    69.735

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0250863239681951

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,93429663
                    3D
 Structure written by MMmdl.
 45 48  0  0  1  0            999 V2000
   -3.3225   -1.7138    0.0275 C   0  0  0  0  0  0
   -2.2624   -0.8022   -0.0313 C   0  0  0  0  0  0
   -0.8975   -1.2092   -0.0207 C   0  0  0  0  0  0
   -0.6144   -2.5848    0.0620 C   0  0  0  0  0  0
   -1.6673   -3.4957    0.1244 C   0  0  0  0  0  0
   -2.9909   -3.0660    0.1054 C   0  0  0  0  0  0
   -0.0890   -0.0172   -0.1000 C   0  0  0  0  0  0
   -0.9731    1.0710   -0.1374 C   0  0  0  0  0  0
   -2.2580    0.5701   -0.1110 N   0  0  0  0  0  0
   -0.6940    2.4812   -0.3043 C   0  0  0  0  0  0
   -1.6036    3.3050    0.2548 N   0  0  0  0  0  0
    0.3077    2.8736   -0.9040 O   0  0  0  0  0  0
   -1.5647    4.7684    0.2184 C   0  0  0  0  0  0
   -1.8514    5.3939   -1.1728 C   0  0  0  0  0  0
   -1.8510    6.9354   -1.1701 C   0  0  0  0  0  0
   -2.7527    7.5188   -0.0701 C   0  0  0  0  0  0
   -2.3727    6.9668    1.3133 C   0  0  0  0  0  0
   -2.3891    5.4259    1.3514 C   0  0  0  0  0  0
   -4.3543   -1.3946    0.0147 H   0  0  0  0  0  0
    0.4051   -2.9401    0.0789 H   0  0  0  0  0  0
   -1.4533   -4.5527    0.1876 H   0  0  0  0  0  0
   -3.7818   -3.8004    0.1535 H   0  0  0  0  0  0
   -3.0657    1.1740   -0.1593 H   0  0  0  0  0  0
   -2.4224    2.8963    0.6806 H   0  0  0  0  0  0
   -0.5330    5.0492    0.4470 H   0  0  0  0  0  0
   -1.1263    5.0403   -1.9071 H   0  0  0  0  0  0
   -2.8327    5.0587   -1.5129 H   0  0  0  0  0  0
   -0.8306    7.2943   -1.0278 H   0  0  0  0  0  0
   -2.1682    7.3074   -2.1451 H   0  0  0  0  0  0
   -2.6803    8.6069   -0.0685 H   0  0  0  0  0  0
   -3.7959    7.2824   -0.2862 H   0  0  0  0  0  0
   -1.3774    7.3235    1.5835 H   0  0  0  0  0  0
   -3.0513    7.3632    2.0697 H   0  0  0  0  0  0
   -3.4275    5.1011    1.2664 H   0  0  0  0  0  0
   -2.0305    5.0865    2.3245 H   0  0  0  0  0  0
    4.6078    1.2834    0.5460 C   0  0  0  0  0  0
    3.3994    0.4829    0.1209 C   0  0  0  0  0  0
    3.3293   -0.7196   -0.5650 C   0  0  0  0  0  0
    2.0230   -1.0339   -0.7177 O   0  0  0  0  0  0
    1.3757   -0.0049   -0.1148 C   0  0  0  0  0  0
    2.1764    0.9052    0.3946 N   0  0  0  0  0  0
    5.5398    0.7899    0.2695 H   0  0  0  0  0  0
    4.6345    1.4336    1.6257 H   0  0  0  0  0  0
    4.6192    2.2704    0.0824 H   0  0  0  0  0  0
    4.0576   -1.4036   -0.9750 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 41  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 38 45  1  0  0  0
 39 40  1  0  0  0
 40 41  2  0  0  0
M  END
> <s_m_entry_id>
7595

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34124.0955788016

> <r_psp_Prime_Solv_GB>
-5188.93076504171

> <r_psp_Prime_Coulomb>
-26474.4097033935

> <r_psp_Prime_vdW>
-4061.83597156524

> <r_psp_Prime_Covalent>
4421.2703224643

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.83089553682

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.106031741036

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.84704271925

> <r_psp_Prime_Bond_SGB>
49965.3327434257

> <r_psp_Prime_Angle_Covalent>
2225.6426644333

> <r_psp_Prime_Angle_SGB>
-21650.8658676554

> <r_psp_Prime_Torsion_Covalent>
1727.78061531175

> <r_psp_Prime_NB14_LJ>
4236.71088521258

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25571.4042908363

> <r_psp_Prime_NB14_SGB>
-15624.930944705

> <r_psp_Prime_NBShort_LJ>
-7883.85347768287

> <r_psp_Prime_NBShort_Lipo>
-2173.83089553682

> <r_psp_Prime_NBShort_Elec>
-53064.2744608697

> <r_psp_Prime_NBShort_SGB>
18021.2410694198

> <r_psp_Prime_NBLong_LJ>
-414.693379094946

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.46046663985

> <r_psp_Prime_NBLong_SGB>
-1163.32780889466

> <r_psp_Prime_Self_SGB>
-34736.3799566322

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
519

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKG4zKW9bY0hdYzNbQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.707033

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,93429663-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1504

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.55189656261174

> <r_i_glide_ligand_efficiency>
-0.356329023442156

> <r_i_glide_ligand_efficiency_sa>
-1.02783076080618

> <r_i_glide_ligand_efficiency_ln>
-2.04686126839576

> <r_i_glide_gscore>
-8.55189656261174

> <r_i_glide_evdw>
-39.8159370422363

> <r_i_glide_ecoul>
-1.78362047672272

> <r_i_glide_energy>
-41.599557518959

> <r_i_glide_einternal>
1.9638090133667

> <r_i_glide_emodel>
-60.6486461403451

> <i_i_glide_confnum>
15

> <i_i_glide_posenum>
54

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
93429663

> <s_rge_R1_s_m_title>
93429663

> <s_rge_R1_s_m_entry_id>
17226

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.638

> <s_rge_R1_s_m_smiles>
[*]c1nc(C)co1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
511

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
638

> <r_rge_R1_r_sd_MW>
83.0886

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.03

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.1724

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1cocn1

> <i_rge_R1_i_sd_canvasUID>
579

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1cocn1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
2a23ad960053a6f59c0c9938895b46bba703baf3acc8056a97958200

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-45.1644494337743

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-7.02079288821187

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.45667092873646

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00842665785535246

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.1265371107438

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.6250529637955

> <r_psp_MMGBSA_dG_Bind_vdW>
-49.0904166694081

> <r_psp_Lig_Strain_Energy>
5.82773081122593

> <r_psp_Lig_Strain_Coulomb>
-0.497107756481348

> <r_psp_Lig_Strain_Covalent>
4.45687179684811

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0250051751011648

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.0809828375809758

> <r_psp_Lig_Strain_vdW>
1.76197875817703

> <r_psp_Ligand_Energy>
16.3199113659789

> <r_psp_Ligand_Coulomb>
-8.47309656232444

> <r_psp_Ligand_Covalent>
26.4071257141576

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.17972608860063

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.0040376429157

> <r_psp_Ligand_vdW>
10.5696459456622

> <r_psp_Complex_Energy>
-34124.0955788016

> <r_psp_Complex_Coulomb>
-26474.4097033935

> <r_psp_Complex_Covalent>
4421.2703224643

> <r_psp_Complex_Hbond>
-550.106031741036

> <r_psp_Complex_Lipo>
-2173.83089553682

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.93076504171

> <r_psp_Complex_vdW>
-4061.83597156524

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.9921802449462

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.52368513177134

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00842665785512509

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.1515422858397

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.544070126216

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.8523954275897

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.88185205974059

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.82277808961089

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.8099252110433

> <r_i_glide_lipo>
-5.00136356585818

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.00794315096658

> <r_i_glide_erotb>
0.715750077833241

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
986

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   323.394

> <r_qp_dipole>
     6.038

> <r_qp_SASA>
   626.764

> <r_qp_FOSA>
   330.690

> <r_qp_FISA>
    58.075

> <r_qp_PISA>
   237.999

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1082.176

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0336900

> <r_qp_ACxDN^.5/SA>
   0.0101537

> <r_qp_glob>
   0.8133168

> <r_qp_QPpolrz>
    38.143

> <r_qp_QPlogPC16>
    10.778

> <r_qp_QPlogPoct>
    17.972

> <r_qp_QPlogPw>
    10.162

> <r_qp_QPlogPo/w>
     3.775

> <r_qp_QPlogS>
    -5.624

> <r_qp_CIQPlogS>
    -4.734

> <r_qp_QPlogHERG>
    -5.688

> <r_qp_QPPCaco>
  2787.227

> <r_qp_QPlogBB>
    -0.142

> <r_qp_QPPMDCK>
  1498.058

> <r_qp_QPlogKp>
    -1.559

> <r_qp_IP(eV)>
     8.327

> <r_qp_EA(eV)>
     0.644

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.542

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    66.649

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.021183070094832

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,93431270
                    3D
 Structure written by MMmdl.
 50 53  0  0  1  0            999 V2000
   -3.2788    1.8135    0.3052 C   0  0  0  0  0  0
   -2.2039    0.9197    0.2455 C   0  0  0  0  0  0
   -0.8473    1.3490    0.2866 C   0  0  0  0  0  0
   -0.5849    2.7255    0.4010 C   0  0  0  0  0  0
   -1.6528    3.6189    0.4624 C   0  0  0  0  0  0
   -2.9693    3.1692    0.4144 C   0  0  0  0  0  0
   -0.0218    0.1727    0.1960 C   0  0  0  0  0  0
   -0.8802   -0.9318    0.1282 C   0  0  0  0  0  0
   -2.1744   -0.4512    0.1396 N   0  0  0  0  0  0
   -0.5540   -2.3356   -0.0357 C   0  0  0  0  0  0
   -1.5561   -3.1911    0.2531 N   0  0  0  0  0  0
    0.5657   -2.6985   -0.3995 O   0  0  0  0  0  0
   -1.4925   -4.6505    0.1505 C   0  0  0  0  0  0
   -2.5794   -5.3634    0.9911 C   0  0  0  0  0  0
   -2.5425   -6.9003    0.8772 C   0  0  0  0  0  0
   -2.5407   -7.3755   -0.5847 C   0  0  0  0  0  0
   -1.3842   -6.7416   -1.3745 C   0  0  0  0  0  0
   -1.3963   -5.2020   -1.2978 C   0  0  0  0  0  0
   -4.3049    1.4782    0.2706 H   0  0  0  0  0  0
    0.4304    3.0915    0.4405 H   0  0  0  0  0  0
   -1.4560    4.6777    0.5489 H   0  0  0  0  0  0
   -3.7724    3.8900    0.4644 H   0  0  0  0  0  0
   -2.9714   -1.0670    0.0724 H   0  0  0  0  0  0
   -2.4591   -2.8064    0.4871 H   0  0  0  0  0  0
   -0.5540   -4.9454    0.6272 H   0  0  0  0  0  0
   -2.4909   -5.0786    2.0407 H   0  0  0  0  0  0
   -3.5619   -5.0284    0.6543 H   0  0  0  0  0  0
   -1.6512   -7.2780    1.3808 H   0  0  0  0  0  0
   -3.3937   -7.3312    1.4057 H   0  0  0  0  0  0
   -2.4640   -8.4629   -0.6219 H   0  0  0  0  0  0
   -3.4913   -7.1198   -1.0552 H   0  0  0  0  0  0
   -0.4352   -7.1139   -0.9854 H   0  0  0  0  0  0
   -1.4285   -7.0602   -2.4167 H   0  0  0  0  0  0
   -2.2555   -4.8444   -1.8676 H   0  0  0  0  0  0
   -0.5056   -4.8162   -1.7956 H   0  0  0  0  0  0
    1.2980    0.5472   -3.1100 C   0  0  0  0  0  0
    1.8816    1.4908   -2.0488 C   0  0  0  0  0  0
    2.2818    0.7543   -0.7851 C   0  0  0  0  0  0
    1.4356    0.1726    0.1877 C   0  0  0  0  0  0
    2.2381   -0.4200    1.1550 C   0  0  0  0  0  0
    3.5438   -0.2119    0.8142 N   0  0  0  0  0  0
    3.5806    0.4991   -0.3533 C   0  0  0  0  0  0
    4.3475   -0.5328    1.3350 H   0  0  0  0  0  0
    1.0307    1.0945   -4.0142 H   0  0  0  0  0  0
    0.3986    0.0484   -2.7477 H   0  0  0  0  0  0
    2.0152   -0.2257   -3.3883 H   0  0  0  0  0  0
    2.7402    2.0112   -2.4746 H   0  0  0  0  0  0
    1.1533    2.2698   -1.8256 H   0  0  0  0  0  0
    1.9891   -0.9689    2.0512 H   0  0  0  0  0  0
    4.5326    0.7592   -0.7916 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 46  1  0  0  0
 37 38  1  0  0  0
 37 47  1  0  0  0
 37 48  1  0  0  0
 38 42  2  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 40 41  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 42 50  1  0  0  0
M  END
> <s_m_entry_id>
7881

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34119.2993279866

> <r_psp_Prime_Solv_GB>
-5184.83537606728

> <r_psp_Prime_Coulomb>
-26471.1587099955

> <r_psp_Prime_vdW>
-4065.04761289144

> <r_psp_Prime_Covalent>
4423.95195406572

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.76970476671

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.187344343896

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.824067120398

> <r_psp_Prime_Bond_SGB>
49970.2116161539

> <r_psp_Prime_Angle_Covalent>
2226.77998938454

> <r_psp_Prime_Angle_SGB>
-21651.512572331

> <r_psp_Prime_Torsion_Covalent>
1728.34789756078

> <r_psp_Prime_NB14_LJ>
4236.61406470066

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25572.8190989005

> <r_psp_Prime_NB14_SGB>
-15626.7361365318

> <r_psp_Prime_NBShort_LJ>
-7886.926942189

> <r_psp_Prime_NBShort_Lipo>
-2175.76970476671

> <r_psp_Prime_NBShort_Elec>
-53062.695235812

> <r_psp_Prime_NBShort_SGB>
18026.2941188453

> <r_psp_Prime_NBLong_LJ>
-414.734735403098

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.71742691598

> <r_psp_Prime_NBLong_SGB>
-1161.04097603815

> <r_psp_Prime_Self_SGB>
-34742.0514261655

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
805

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKGMzW0NIMl1bQ0gzXSlbY0hdW25IXVtjSF0zKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
36.050832

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,93431270-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
376

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.16148559723301

> <r_i_glide_ligand_efficiency>
-0.32645942388932

> <r_i_glide_ligand_efficiency_sa>
-0.954573145234908

> <r_i_glide_ligand_efficiency_ln>
-1.93451666653118

> <r_i_glide_gscore>
-8.16148559723301

> <r_i_glide_evdw>
-41.8213424682617

> <r_i_glide_ecoul>
-0.534947633743286

> <r_i_glide_energy>
-42.356290102005

> <r_i_glide_einternal>
1.16257703304291

> <r_i_glide_emodel>
-62.6597046478108

> <i_i_glide_confnum>
30

> <i_i_glide_posenum>
7

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
93431270

> <s_rge_R1_s_m_title>
93431270

> <s_rge_R1_s_m_entry_id>
16241

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.171

> <s_rge_R1_s_m_smiles>
[*]c1c(CC)c[nH]c1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
103

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
171

> <r_rge_R1_r_sd_MW>
95.1424

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
15.79

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.2132

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CCc1cc[nH]c1

> <i_rge_R1_i_sd_canvasUID>
117

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CCc1cc[nH]c1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
98d8fcfb39b84ceb8e3e73216dca2cf0df7aa0a6e5ee6ede24db44c8

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-37.1593328033559

> <r_psp_MMGBSA_dG_Bind_Coulomb>
0.111231595354184

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.2663119701383

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.089739260714623

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.3596791880559

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
32.9662147114113

> <r_psp_MMGBSA_dG_Bind_vdW>
-51.0536726314044

> <r_psp_Lig_Strain_Energy>
5.16804139810031

> <r_psp_Lig_Strain_Coulomb>
-2.09191354189436

> <r_psp_Lig_Strain_Covalent>
4.26651283824984

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.078739777545014

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.896214833823521

> <r_psp_Lig_Strain_vdW>
2.17596704546634

> <r_psp_Ligand_Energy>
13.1110455505048

> <r_psp_Ligand_Coulomb>
-12.3541276478578

> <r_psp_Ligand_Covalent>
29.2791162741714

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.88539324116961

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.2498104160976

> <r_psp_Ligand_vdW>
9.32126058145844

> <r_psp_Complex_Energy>
-34119.2993279866

> <r_psp_Complex_Coulomb>
-26471.1587099955

> <r_psp_Complex_Covalent>
4423.95195406572

> <r_psp_Complex_Hbond>
-550.187344343896

> <r_psp_Complex_Lipo>
-2175.76970476671

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5184.83537606728

> <r_psp_Complex_vdW>
-4065.04761289144

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-42.3273742014062

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
2.2031451372095

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0897392607143956

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.2809394105061

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
32.0699998775899

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-53.2296396768756

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.48637331213424

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.22955996820136

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.80787544973946

> <r_i_glide_lipo>
-4.44975682297285

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.21134874114164

> <r_i_glide_erotb>
0.670929235356062

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1651

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   335.448

> <r_qp_dipole>
     4.416

> <r_qp_SASA>
   646.770

> <r_qp_FOSA>
   339.139

> <r_qp_FISA>
    70.112

> <r_qp_PISA>
   237.519

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1140.833

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0170946

> <r_qp_ACxDN^.5/SA>
   0.0080340

> <r_qp_glob>
   0.8163876

> <r_qp_QPpolrz>
    39.844

> <r_qp_QPlogPC16>
    11.657

> <r_qp_QPlogPoct>
    19.037

> <r_qp_QPlogPw>
    10.055

> <r_qp_QPlogPo/w>
     4.526

> <r_qp_QPlogS>
    -6.013

> <r_qp_CIQPlogS>
    -5.377

> <r_qp_QPlogHERG>
    -5.636

> <r_qp_QPPCaco>
  2143.026

> <r_qp_QPlogBB>
    -0.319

> <r_qp_QPPMDCK>
  1127.591

> <r_qp_QPlogKp>
    -1.687

> <r_qp_IP(eV)>
     8.031

> <r_qp_EA(eV)>
     0.227

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.794

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    62.071

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00670073875211654

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,93431270
                    3D
 Structure written by MMmdl.
 50 53  0  0  1  0            999 V2000
   -3.2696   -1.7206    0.1337 C   0  0  0  0  0  0
   -2.2236   -0.7920    0.0866 C   0  0  0  0  0  0
   -0.8558   -1.1870    0.0516 C   0  0  0  0  0  0
   -0.5483   -2.5585    0.0644 C   0  0  0  0  0  0
   -1.5891   -3.4842    0.1128 C   0  0  0  0  0  0
   -2.9183   -3.0709    0.1464 C   0  0  0  0  0  0
   -0.0872    0.0260    0.0115 C   0  0  0  0  0  0
   -0.9625    1.1168    0.0180 C   0  0  0  0  0  0
   -2.2385    0.5873    0.0548 N   0  0  0  0  0  0
   -0.6857    2.5353   -0.0957 C   0  0  0  0  0  0
   -1.6846    3.3431    0.3144 N   0  0  0  0  0  0
    0.3948    2.9481   -0.5193 O   0  0  0  0  0  0
   -1.6626    4.8075    0.2999 C   0  0  0  0  0  0
   -1.6768    5.4511   -1.1128 C   0  0  0  0  0  0
   -1.7050    6.9922   -1.0901 C   0  0  0  0  0  0
   -2.8212    7.5427   -0.1881 C   0  0  0  0  0  0
   -2.7130    6.9781    1.2373 C   0  0  0  0  0  0
   -2.7047    5.4367    1.2561 C   0  0  0  0  0  0
   -4.3054   -1.4155    0.1578 H   0  0  0  0  0  0
    0.4776   -2.8955    0.0402 H   0  0  0  0  0  0
   -1.3616   -4.5401    0.1249 H   0  0  0  0  0  0
   -3.6987   -3.8171    0.1823 H   0  0  0  0  0  0
   -3.0574    1.1777    0.0454 H   0  0  0  0  0  0
   -2.5581    2.9199    0.5902 H   0  0  0  0  0  0
   -0.7007    5.0982    0.7303 H   0  0  0  0  0  0
   -0.8136    5.1212   -1.6922 H   0  0  0  0  0  0
   -2.5640    5.1072   -1.6467 H   0  0  0  0  0  0
   -0.7412    7.3644   -0.7389 H   0  0  0  0  0  0
   -1.8248    7.3753   -2.1042 H   0  0  0  0  0  0
   -2.7744    8.6320   -0.1604 H   0  0  0  0  0  0
   -3.7942    7.2892   -0.6115 H   0  0  0  0  0  0
   -1.7992    7.3494    1.7040 H   0  0  0  0  0  0
   -3.5367    7.3514    1.8472 H   0  0  0  0  0  0
   -3.6999    5.0949    0.9668 H   0  0  0  0  0  0
   -2.5361    5.0912    2.2773 H   0  0  0  0  0  0
    5.4116    2.1324    0.2397 C   0  0  0  0  0  0
    4.6954    1.0834    1.1016 C   0  0  0  0  0  0
    3.4593    0.5327    0.4243 C   0  0  0  0  0  0
    3.3950   -0.2582   -0.7331 C   0  0  0  0  0  0
    2.0680   -0.5356   -1.0167 C   0  0  0  0  0  0
    1.2873    0.0626   -0.0601 N   0  0  0  0  0  0
    2.1348    0.7002    0.8152 C   0  0  0  0  0  0
    6.2980    2.5154    0.7460 H   0  0  0  0  0  0
    4.7587    2.9796    0.0258 H   0  0  0  0  0  0
    5.7306    1.7115   -0.7145 H   0  0  0  0  0  0
    5.3880    0.2737    1.3337 H   0  0  0  0  0  0
    4.4369    1.5324    2.0614 H   0  0  0  0  0  0
    4.2434   -0.5919   -1.3122 H   0  0  0  0  0  0
    1.6157   -1.1027   -1.8172 H   0  0  0  0  0  0
    1.7231    1.2409    1.6549 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 46  1  0  0  0
 37 47  1  0  0  0
 38 42  2  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 42 50  1  0  0  0
M  END
> <s_m_entry_id>
8061

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34150.38091548

> <r_psp_Prime_Solv_GB>
-5192.8876803805

> <r_psp_Prime_Coulomb>
-26501.1981550682

> <r_psp_Prime_vdW>
-4056.39003827841

> <r_psp_Prime_Covalent>
4421.92079726897

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.30230895297

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.10252138685

> <r_psp_Prime_Packing>
-56.0131171216337

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.35691388305

> <r_psp_Prime_Bond_SGB>
49973.0095320446

> <r_psp_Prime_Angle_Covalent>
2227.54906009617

> <r_psp_Prime_Angle_SGB>
-21658.6553516763

> <r_psp_Prime_Torsion_Covalent>
1727.01482328975

> <r_psp_Prime_NB14_LJ>
4236.63124219952

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25549.4339664458

> <r_psp_Prime_NB14_SGB>
-15619.3957443144

> <r_psp_Prime_NBShort_LJ>
-7877.7372637931

> <r_psp_Prime_NBShort_Lipo>
-2175.30230895297

> <r_psp_Prime_NBShort_Elec>
-53068.5624094418

> <r_psp_Prime_NBShort_SGB>
18022.4589116519

> <r_psp_Prime_NBLong_LJ>
-415.28401668482

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.93028792778

> <r_psp_Prime_NBLong_SGB>
-1169.09195819474

> <r_psp_Prime_Self_SGB>
-34741.2130698915

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
985

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11bQ0gyXWMxW2NIXVtjSF1uKFtjSF0xKS1jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
30.874493

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,93431270-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
378

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.46517281564298

> <r_i_glide_ligand_efficiency>
-0.338606912625719

> <r_i_glide_ligand_efficiency_sa>
-0.990092617736769

> <r_i_glide_ligand_efficiency_ln>
-2.00649963806589

> <r_i_glide_gscore>
-8.46517281564298

> <r_i_glide_evdw>
-38.5213584899902

> <r_i_glide_ecoul>
0.162731304764748

> <r_i_glide_energy>
-38.3586271852255

> <r_i_glide_einternal>
0.25423327088356

> <r_i_glide_emodel>
-59.0266572201235

> <i_i_glide_confnum>
11

> <i_i_glide_posenum>
375

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
93431270

> <s_rge_R1_s_m_title>
93431270

> <s_rge_R1_s_m_entry_id>
16243

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.171

> <s_rge_R1_s_m_smiles>
[*]n(c1)ccc1CC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
103

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
171

> <r_rge_R1_r_sd_MW>
95.1424

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
15.79

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.2132

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CCc1cc[nH]c1

> <i_rge_R1_i_sd_canvasUID>
117

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CCc1cc[nH]c1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
ec8d07f3a4bc4e40098882c2ecc3f6d8156edddab868331baf2b7fd4

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-39.1874337856498

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-0.308609161766071

> <r_psp_MMGBSA_dG_Bind_Covalent>
7.48941811428358

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00491630366877871

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.3278368203014

> <r_psp_MMGBSA_dG_Bind_Packing>
-0.168474694424823

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
18.2703196301691

> <r_psp_MMGBSA_dG_Bind_vdW>
-42.1373345498578

> <r_psp_Lig_Strain_Energy>
11.1294245082551

> <r_psp_Lig_Strain_Coulomb>
0.862587992756978

> <r_psp_Lig_Strain_Covalent>
7.48961898239615

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0141648636218625

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.171907895742251

> <r_psp_Lig_Strain_vdW>
2.61947450098152

> <r_psp_Ligand_Energy>
-15.9424409605359

> <r_psp_Ligand_Coulomb>
-41.9737319634782

> <r_psp_Ligand_Covalent>
24.024853333278

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.44983979519325

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-4.60621964808257

> <r_psp_Ligand_vdW>
9.06249711294012

> <r_psp_Complex_Energy>
-34150.38091548

> <r_psp_Complex_Coulomb>
-26501.1981550682

> <r_psp_Complex_Covalent>
4421.92079726897

> <r_psp_Complex_Hbond>
-550.10252138685

> <r_psp_Complex_Lipo>
-2175.30230895297

> <r_psp_Complex_Packing>
-56.0131171216337

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5192.8876803805

> <r_psp_Complex_vdW>
-4056.39003827841

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.3168582938524

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-1.17119715456283

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00491630366855134

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.3136719566746

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-0.168474694424873

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
18.0984117344287

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-44.7568090508439

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.56749735142599

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.35124602713899

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.28859615982511

> <r_i_glide_lipo>
-4.80025997517756

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.43418384703668

> <r_i_glide_erotb>
0.670929235356062

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1130

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   335.448

> <r_qp_dipole>
     9.105

> <r_qp_SASA>
   674.739

> <r_qp_FOSA>
   372.170

> <r_qp_FISA>
    44.061

> <r_qp_PISA>
   258.508

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1169.650

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0708709

> <r_qp_ACxDN^.5/SA>
   0.0052399

> <r_qp_glob>
   0.7956705

> <r_qp_QPpolrz>
    41.198

> <r_qp_QPlogPC16>
    11.689

> <r_qp_QPlogPoct>
    18.353

> <r_qp_QPlogPw>
     8.131

> <r_qp_QPlogPo/w>
     5.339

> <r_qp_QPlogS>
    -6.927

> <r_qp_CIQPlogS>
    -5.694

> <r_qp_QPlogHERG>
    -6.071

> <r_qp_QPPCaco>
  3785.012

> <r_qp_QPlogBB>
    -0.081

> <r_qp_QPPMDCK>
  2085.318

> <r_qp_QPlogKp>
    -1.133

> <r_qp_IP(eV)>
     8.256

> <r_qp_EA(eV)>
     0.855

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     1.075

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    49.724

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00292464907825115

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,93431270
                    3D
 Structure written by MMmdl.
 50 53  0  0  1  0            999 V2000
   -3.2746    1.7902    0.3168 C   0  0  0  0  0  0
   -2.2034    0.8911    0.2675 C   0  0  0  0  0  0
   -0.8451    1.3141    0.3050 C   0  0  0  0  0  0
   -0.5772    2.6909    0.4064 C   0  0  0  0  0  0
   -1.6408    3.5898    0.4577 C   0  0  0  0  0  0
   -2.9592    3.1455    0.4123 C   0  0  0  0  0  0
   -0.0231    0.1336    0.2265 C   0  0  0  0  0  0
   -0.8880   -0.9684    0.1699 C   0  0  0  0  0  0
   -2.1797   -0.4807    0.1763 N   0  0  0  0  0  0
   -0.5727   -2.3779    0.0264 C   0  0  0  0  0  0
   -1.5911   -3.2212    0.2944 N   0  0  0  0  0  0
    0.5524   -2.7563   -0.3023 O   0  0  0  0  0  0
   -1.5408   -4.6826    0.2099 C   0  0  0  0  0  0
   -2.6857   -5.3728    0.9914 C   0  0  0  0  0  0
   -2.6648   -6.9112    0.8950 C   0  0  0  0  0  0
   -2.5787   -7.4024   -0.5589 C   0  0  0  0  0  0
   -1.3656   -6.7940   -1.2802 C   0  0  0  0  0  0
   -1.3625   -5.2538   -1.2229 C   0  0  0  0  0  0
   -4.3023    1.4592    0.2840 H   0  0  0  0  0  0
    0.4398    3.0530    0.4427 H   0  0  0  0  0  0
   -1.4392    4.6484    0.5334 H   0  0  0  0  0  0
   -3.7592    3.8705    0.4530 H   0  0  0  0  0  0
   -2.9798   -1.0932    0.1153 H   0  0  0  0  0  0
   -2.4974   -2.8253    0.4951 H   0  0  0  0  0  0
   -0.6364   -4.9818    0.7461 H   0  0  0  0  0  0
   -2.6573   -5.0777    2.0414 H   0  0  0  0  0  0
   -3.6412   -5.0288    0.5918 H   0  0  0  0  0  0
   -1.8129   -7.2963    1.4577 H   0  0  0  0  0  0
   -3.5538   -7.3239    1.3731 H   0  0  0  0  0  0
   -2.5164   -8.4910   -0.5806 H   0  0  0  0  0  0
   -3.4934   -7.1375   -1.0914 H   0  0  0  0  0  0
   -0.4486   -7.1726   -0.8259 H   0  0  0  0  0  0
   -1.3470   -7.1255   -2.3191 H   0  0  0  0  0  0
   -2.1797   -4.8932   -1.8495 H   0  0  0  0  0  0
   -0.4378   -4.8870   -1.6698 H   0  0  0  0  0  0
    2.3209    0.9163   -3.1644 C   0  0  0  0  0  0
    2.0432    1.6448   -1.8428 C   0  0  0  0  0  0
    2.3479    0.7769   -0.6378 C   0  0  0  0  0  0
    3.6244    0.4401   -0.1543 C   0  0  0  0  0  0
    3.4912   -0.3836    0.9474 C   0  0  0  0  0  0
    2.1530   -0.5569    1.1573 N   0  0  0  0  0  0
    1.4371    0.1387    0.2141 C   0  0  0  0  0  0
    1.7481   -1.1140    1.8960 H   0  0  0  0  0  0
    2.0955    1.5564   -4.0178 H   0  0  0  0  0  0
    1.7118    0.0158   -3.2538 H   0  0  0  0  0  0
    3.3670    0.6178   -3.2412 H   0  0  0  0  0  0
    2.6360    2.5593   -1.8058 H   0  0  0  0  0  0
    1.0038    1.9716   -1.8409 H   0  0  0  0  0  0
    4.5609    0.7664   -0.5821 H   0  0  0  0  0  0
    4.2176   -0.8569    1.5912 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 46  1  0  0  0
 37 38  1  0  0  0
 37 47  1  0  0  0
 37 48  1  0  0  0
 38 42  2  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 39 49  1  0  0  0
 40 41  1  0  0  0
 40 50  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
M  END
> <s_m_entry_id>
7988

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34116.8530334743

> <r_psp_Prime_Solv_GB>
-5189.58547072706

> <r_psp_Prime_Coulomb>
-26469.2703706157

> <r_psp_Prime_vdW>
-4059.02350258671

> <r_psp_Prime_Covalent>
4423.5500274882

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.16476959819

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.106413447291

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.621186999281

> <r_psp_Prime_Bond_SGB>
49966.234908415

> <r_psp_Prime_Angle_Covalent>
2226.0207139355

> <r_psp_Prime_Angle_SGB>
-21647.8261398382

> <r_psp_Prime_Torsion_Covalent>
1728.90812655342

> <r_psp_Prime_NB14_LJ>
4236.67062578008

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25586.4910971715

> <r_psp_Prime_NB14_SGB>
-15627.8325695066

> <r_psp_Prime_NBShort_LJ>
-7881.23249114506

> <r_psp_Prime_NBShort_Lipo>
-2176.16476959819

> <r_psp_Prime_NBShort_Elec>
-53076.0978715989

> <r_psp_Prime_NBShort_SGB>
18026.1736539187

> <r_psp_Prime_NBLong_LJ>
-414.461637221722

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1020.33640381177

> <r_psp_Prime_NBLong_SGB>
-1166.70505160283

> <r_psp_Prime_Self_SGB>
-34739.6302721132

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
912

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11bQ0gyXWMxW2NIXVtjSF1bbkhdYzEtYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
36.527839

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,93431270-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
379

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.8761166598677

> <r_i_glide_ligand_efficiency>
-0.355044666394708

> <r_i_glide_ligand_efficiency_sa>
-1.0381569012821

> <r_i_glide_ligand_efficiency_ln>
-2.1039056441404

> <r_i_glide_gscore>
-8.8761166598677

> <r_i_glide_evdw>
-39.5247688293457

> <r_i_glide_ecoul>
-0.71757048368454

> <r_i_glide_energy>
-40.2423393130302

> <r_i_glide_einternal>
1.74991774559021

> <r_i_glide_emodel>
-58.3502429747032

> <i_i_glide_confnum>
37

> <i_i_glide_posenum>
371

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
93431270

> <s_rge_R1_s_m_title>
93431270

> <s_rge_R1_s_m_entry_id>
16244

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.171

> <s_rge_R1_s_m_smiles>
[*]c1c(CC)cc[nH]1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
103

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
171

> <r_rge_R1_r_sd_MW>
95.1424

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
15.79

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.2132

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CCc1cc[nH]c1

> <i_rge_R1_i_sd_canvasUID>
117

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CCc1cc[nH]c1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
125ea9b8a04c88d88a52ba691c45f6e981afe1027f5c5cc0a4a899ba

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-43.747094348626

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-2.34261204273571

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.02398476064354

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00880836411045038

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.0144263755419

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
24.5195653053179

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.9247976321117

> <r_psp_Lig_Strain_Energy>
7.598121466545

> <r_psp_Lig_Strain_Coulomb>
0.205221491959854

> <r_psp_Lig_Strain_Covalent>
4.0241856287544

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.000243805174672262

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.700276851981826

> <r_psp_Lig_Strain_vdW>
4.06923500298722

> <r_psp_Ligand_Energy>
22.145101608142

> <r_psp_Ligand_Coulomb>
-8.01194462994214

> <r_psp_Ligand_Covalent>
29.1195169061466

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.6257108851635

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-7.5532556697911

> <r_psp_Ligand_vdW>
10.2164958868922

> <r_psp_Complex_Energy>
-34116.8530334743

> <r_psp_Complex_Coulomb>
-26469.2703706157

> <r_psp_Complex_Covalent>
4423.5500274882

> <r_psp_Complex_Hbond>
-550.106413447291

> <r_psp_Complex_Lipo>
-2176.16476959819

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.58547072706

> <r_psp_Complex_vdW>
-4059.02350258671

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-51.3452158151194

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-2.54783353473613

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00880836411022301

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.0141825703627

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
25.2198421573021

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.9940326351034

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.74988377394504

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.62482566091756

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.3693723552512

> <r_i_glide_lipo>
-5.48236951888975

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.98080236231404

> <r_i_glide_erotb>
0.670929235356062

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
461

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   335.448

> <r_qp_dipole>
     8.207

> <r_qp_SASA>
   659.018

> <r_qp_FOSA>
   346.559

> <r_qp_FISA>
    61.307

> <r_qp_PISA>
   251.151

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1152.764

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0584344

> <r_qp_ACxDN^.5/SA>
   0.0065706

> <r_qp_glob>
   0.8067919

> <r_qp_QPpolrz>
    40.452

> <r_qp_QPlogPC16>
    11.809

> <r_qp_QPlogPoct>
    19.490

> <r_qp_QPlogPw>
     9.625

> <r_qp_QPlogPo/w>
     4.860

> <r_qp_QPlogS>
    -6.360

> <r_qp_CIQPlogS>
    -5.546

> <r_qp_QPlogHERG>
    -5.856

> <r_qp_QPPCaco>
  2597.318

> <r_qp_QPlogBB>
    -0.245

> <r_qp_QPPMDCK>
  1388.042

> <r_qp_QPlogKp>
    -1.477

> <r_qp_IP(eV)>
     8.072

> <r_qp_EA(eV)>
     0.521

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.899

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    60.297

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00488442286704525

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,93431270
                    3D
 Structure written by MMmdl.
 50 53  0  0  1  0            999 V2000
   -3.3323    1.6373    0.0260 C   0  0  0  0  0  0
   -2.2628    0.7352    0.0454 C   0  0  0  0  0  0
   -0.9043    1.1536   -0.0182 C   0  0  0  0  0  0
   -0.6338    2.5307   -0.1022 C   0  0  0  0  0  0
   -1.6956    3.4334   -0.1255 C   0  0  0  0  0  0
   -3.0145    2.9926   -0.0630 C   0  0  0  0  0  0
   -0.0772   -0.0257    0.0238 C   0  0  0  0  0  0
   -0.9472   -1.1220    0.1011 C   0  0  0  0  0  0
   -2.2391   -0.6359    0.1267 N   0  0  0  0  0  0
   -0.6262   -2.5330    0.2150 C   0  0  0  0  0  0
   -1.6638   -3.3730    0.0194 N   0  0  0  0  0  0
    0.5192   -2.9167    0.4558 O   0  0  0  0  0  0
   -1.6118   -4.8355    0.0757 C   0  0  0  0  0  0
   -1.2895   -5.4346    1.4716 C   0  0  0  0  0  0
   -1.2956   -6.9758    1.4993 C   0  0  0  0  0  0
   -2.5809   -7.5654    0.8970 C   0  0  0  0  0  0
   -2.8152   -7.0462   -0.5304 C   0  0  0  0  0  0
   -2.8357   -5.5063   -0.5950 C   0  0  0  0  0  0
   -4.3601    1.3089    0.0760 H   0  0  0  0  0  0
    0.3834    2.8906   -0.1506 H   0  0  0  0  0  0
   -1.4919    4.4921   -0.1934 H   0  0  0  0  0  0
   -3.8125    3.7203   -0.0829 H   0  0  0  0  0  0
   -3.0375   -1.2491    0.1986 H   0  0  0  0  0  0
   -2.5832   -2.9731   -0.0916 H   0  0  0  0  0  0
   -0.7689   -5.1273   -0.5563 H   0  0  0  0  0  0
   -0.3213   -5.0805    1.8278 H   0  0  0  0  0  0
   -2.0358   -5.0828    2.1857 H   0  0  0  0  0  0
   -0.4332   -7.3490    0.9445 H   0  0  0  0  0  0
   -1.1702   -7.3277    2.5240 H   0  0  0  0  0  0
   -2.5232   -8.6545    0.8913 H   0  0  0  0  0  0
   -3.4339   -7.3073    1.5269 H   0  0  0  0  0  0
   -2.0298   -7.4247   -1.1864 H   0  0  0  0  0  0
   -3.7523   -7.4455   -0.9203 H   0  0  0  0  0  0
   -3.7422   -5.1659   -0.0914 H   0  0  0  0  0  0
   -2.9154   -5.1911   -1.6365 H   0  0  0  0  0  0
    1.4426   -0.0088   -0.0081 C   0  0  0  0  0  0
    2.0387    0.1712    1.4001 C   0  0  0  0  0  0
    3.5501    0.0955    1.3934 C   0  0  0  0  0  0
    4.3471   -1.0317    1.1247 C   0  0  0  0  0  0
    5.6839   -0.6805    1.2237 C   0  0  0  0  0  0
    5.7330    0.6458    1.5517 N   0  0  0  0  0  0
    4.4528    1.1224    1.6576 C   0  0  0  0  0  0
    6.5752    1.1852    1.6937 H   0  0  0  0  0  0
    1.8231   -0.9276   -0.4545 H   0  0  0  0  0  0
    1.7890    0.7973   -0.6565 H   0  0  0  0  0  0
    1.7148    1.1286    1.8112 H   0  0  0  0  0  0
    1.6467   -0.5987    2.0665 H   0  0  0  0  0  0
    3.9732   -2.0153    0.8798 H   0  0  0  0  0  0
    6.5922   -1.2501    1.0924 H   0  0  0  0  0  0
    4.2863    2.1584    1.9127 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 46  1  0  0  0
 37 47  1  0  0  0
 38 42  2  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 42 50  1  0  0  0
M  END
> <s_m_entry_id>
7929

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34123.9613291286

> <r_psp_Prime_Solv_GB>
-5181.34584754581

> <r_psp_Prime_Coulomb>
-26473.4274111255

> <r_psp_Prime_vdW>
-4065.84441116514

> <r_psp_Prime_Covalent>
4418.48699762299

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.41513576028

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.16291176682

> <r_psp_Prime_Packing>
-55.8447178276821

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.490754890429

> <r_psp_Prime_Bond_SGB>
49966.4808177428

> <r_psp_Prime_Angle_Covalent>
2226.48781187751

> <r_psp_Prime_Angle_SGB>
-21648.6248319872

> <r_psp_Prime_Torsion_Covalent>
1724.50843085506

> <r_psp_Prime_NB14_LJ>
4237.17158830769

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25559.1878816167

> <r_psp_Prime_NB14_SGB>
-15618.5890588883

> <r_psp_Prime_NBShort_LJ>
-7888.22062547614

> <r_psp_Prime_NBShort_Lipo>
-2175.41513576028

> <r_psp_Prime_NBShort_Elec>
-53051.1911962328

> <r_psp_Prime_NBShort_SGB>
18017.277777642

> <r_psp_Prime_NBLong_LJ>
-414.79537399669

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.57590349062

> <r_psp_Prime_NBLong_SGB>
-1157.07104307181

> <r_psp_Prime_Self_SGB>
-34740.8195089833

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
853

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbbkhdW2NIXVtjSF1jMVtDSDJdW0NIMl1jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.052904

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,93431270-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
375

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.74502764354075

> <r_i_glide_ligand_efficiency>
-0.34980110574163

> <r_i_glide_ligand_efficiency_sa>
-1.02282463693755

> <r_i_glide_ligand_efficiency_ln>
-2.0728336188501

> <r_i_glide_gscore>
-8.74502764354075

> <r_i_glide_evdw>
-44.557731628418

> <r_i_glide_ecoul>
-1.36768651008606

> <r_i_glide_energy>
-45.925418138504

> <r_i_glide_einternal>
2.84901237487793

> <r_i_glide_emodel>
-69.1005561836095

> <i_i_glide_confnum>
97

> <i_i_glide_posenum>
397

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
93431270

> <s_rge_R1_s_m_title>
93431270

> <s_rge_R1_s_m_entry_id>
16240

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.171

> <s_rge_R1_s_m_smiles>
[*]CCc1cc[nH]c1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
103

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
171

> <r_rge_R1_r_sd_MW>
95.1424

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
15.79

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.2132

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CCc1cc[nH]c1

> <i_rge_R1_i_sd_canvasUID>
117

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CCc1cc[nH]c1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
5a6d633ff73e1885088f4f4245f9ea0ce62393c181744df6e4a52f54

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-44.1161041716477

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.37010586338874

> <r_psp_MMGBSA_dG_Bind_Covalent>
0.896955553056614

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0653066836395055

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.4004936126607

> <r_psp_MMGBSA_dG_Bind_Packing>
-7.54004732428371e-005

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
36.782426052041

> <r_psp_MMGBSA_dG_Bind_vdW>
-52.9595042164947

> <r_psp_Lig_Strain_Energy>
2.43155837298451

> <r_psp_Lig_Strain_Coulomb>
0.22483585118793

> <r_psp_Lig_Strain_Covalent>
0.897156421168642

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.00941798883377976

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.179109658064419

> <r_psp_Lig_Strain_vdW>
1.47925776985857

> <r_psp_Ligand_Energy>
15.4058157768883

> <r_psp_Ligand_Coulomb>
-9.14149131909234

> <r_psp_Ligand_Covalent>
27.1835162485236

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.49000981013433

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.5764932352574

> <r_psp_Ligand_vdW>
10.4302938928487

> <r_psp_Complex_Energy>
-34123.9613291286

> <r_psp_Complex_Coulomb>
-26473.4274111255

> <r_psp_Complex_Covalent>
4418.48699762299

> <r_psp_Complex_Hbond>
-550.16291176682

> <r_psp_Complex_Lipo>
-2175.41513576028

> <r_psp_Complex_Packing>
-55.8447178276821

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5181.34584754581

> <r_psp_Complex_vdW>
-4065.84441116514

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-46.5476625445808

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.59494171461847

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0653066836392782

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.4099116014895

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-7.5400473292575e-005

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
36.9615357101075

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-54.4387619863578

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.76464416686591

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.64696625029887

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.4568387416394

> <r_i_glide_lipo>
-5.26553109711122

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.05285084152981

> <r_i_glide_erotb>
1.00639385303409

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
632

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   335.448

> <r_qp_dipole>
     3.477

> <r_qp_SASA>
   663.602

> <r_qp_FOSA>
   289.757

> <r_qp_FISA>
    74.358

> <r_qp_PISA>
   299.487

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1158.016

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0104428

> <r_qp_ACxDN^.5/SA>
   0.0078302

> <r_qp_glob>
   0.8036499

> <r_qp_QPpolrz>
    39.839

> <r_qp_QPlogPC16>
    12.295

> <r_qp_QPlogPoct>
    18.953

> <r_qp_QPlogPw>
    10.105

> <r_qp_QPlogPo/w>
     4.673

> <r_qp_QPlogS>
    -5.986

> <r_qp_CIQPlogS>
    -5.377

> <r_qp_QPlogHERG>
    -6.137

> <r_qp_QPPCaco>
  1953.256

> <r_qp_QPlogBB>
    -0.505

> <r_qp_QPPMDCK>
  1020.061

> <r_qp_QPlogKp>
    -1.355

> <r_qp_IP(eV)>
     8.271

> <r_qp_EA(eV)>
     0.317

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.750

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    62.681

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0153172967271393

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,93432619
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
   -3.3353   -1.7269   -0.0748 C   0  0  0  0  0  0
   -2.2620   -0.8319   -0.0032 C   0  0  0  0  0  0
   -0.9055   -1.2617    0.0522 C   0  0  0  0  0  0
   -0.6440   -2.6438    0.0288 C   0  0  0  0  0  0
   -1.7100   -3.5388   -0.0429 C   0  0  0  0  0  0
   -3.0253   -3.0865   -0.0932 C   0  0  0  0  0  0
   -0.0792   -0.0814    0.1193 C   0  0  0  0  0  0
   -0.9438    1.0232    0.0943 C   0  0  0  0  0  0
   -2.2355    0.5418    0.0351 N   0  0  0  0  0  0
   -0.6451    2.4339    0.2329 C   0  0  0  0  0  0
   -1.5601    3.2615   -0.3120 N   0  0  0  0  0  0
    0.3745    2.8246    0.8028 O   0  0  0  0  0  0
   -1.5104    4.7249   -0.2913 C   0  0  0  0  0  0
   -2.3987    5.3755   -1.3794 C   0  0  0  0  0  0
   -2.3751    6.9166   -1.3578 C   0  0  0  0  0  0
   -2.6705    7.4832    0.0402 C   0  0  0  0  0  0
   -1.7035    6.9095    1.0882 C   0  0  0  0  0  0
   -1.7070    5.3681    1.1081 C   0  0  0  0  0  0
   -4.3607   -1.3899   -0.1148 H   0  0  0  0  0  0
    0.3691   -3.0160    0.0650 H   0  0  0  0  0  0
   -1.5129   -4.6008   -0.0599 H   0  0  0  0  0  0
   -3.8270   -3.8086   -0.1481 H   0  0  0  0  0  0
   -3.0336    1.1601    0.0344 H   0  0  0  0  0  0
   -2.3920    2.8557   -0.7142 H   0  0  0  0  0  0
   -0.4926    4.9953   -0.5846 H   0  0  0  0  0  0
   -2.1004    5.0250   -2.3688 H   0  0  0  0  0  0
   -3.4313    5.0560   -1.2289 H   0  0  0  0  0  0
   -1.3964    7.2667   -1.6899 H   0  0  0  0  0  0
   -3.0959    7.3083   -2.0767 H   0  0  0  0  0  0
   -2.5976    8.5713    0.0234 H   0  0  0  0  0  0
   -3.6984    7.2496    0.3222 H   0  0  0  0  0  0
   -0.6930    7.2646    0.8791 H   0  0  0  0  0  0
   -1.9592    7.2924    2.0771 H   0  0  0  0  0  0
   -2.6655    5.0405    1.5132 H   0  0  0  0  0  0
   -0.9380    5.0222    1.7999 H   0  0  0  0  0  0
    4.8294    1.1504   -1.9773 C   0  0  0  0  0  0
    4.6756    1.0756   -0.4503 C   0  0  0  0  0  0
    3.4260    0.3343   -0.0182 C   0  0  0  0  0  0
    3.3051   -0.8176    0.7444 C   0  0  0  0  0  0
    1.9882   -1.0963    0.8728 O   0  0  0  0  0  0
    1.3835   -0.0964    0.1835 C   0  0  0  0  0  0
    2.2195    0.7621   -0.3570 N   0  0  0  0  0  0
    5.7492    1.6678   -2.2514 H   0  0  0  0  0  0
    3.9984    1.6879   -2.4358 H   0  0  0  0  0  0
    4.8644    0.1542   -2.4201 H   0  0  0  0  0  0
    5.5617    0.5957   -0.0325 H   0  0  0  0  0  0
    4.6729    2.0865   -0.0404 H   0  0  0  0  0  0
    4.0042   -1.4873    1.2230 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 46  1  0  0  0
 37 47  1  0  0  0
 38 42  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 41 42  2  0  0  0
M  END
> <s_m_entry_id>
7806

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34123.5338458521

> <r_psp_Prime_Solv_GB>
-5188.11726406121

> <r_psp_Prime_Coulomb>
-26470.9914873307

> <r_psp_Prime_vdW>
-4064.51756739831

> <r_psp_Prime_Covalent>
4422.19571597886

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.7515287678

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.099180285366

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.068370120335

> <r_psp_Prime_Bond_SGB>
49970.1983217918

> <r_psp_Prime_Angle_Covalent>
2224.69126714506

> <r_psp_Prime_Angle_SGB>
-21652.6245570683

> <r_psp_Prime_Torsion_Covalent>
1730.43607871346

> <r_psp_Prime_NB14_LJ>
4237.32833645006

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25577.6029612479

> <r_psp_Prime_NB14_SGB>
-15627.3573873197

> <r_psp_Prime_NBShort_LJ>
-7887.13173590116

> <r_psp_Prime_NBShort_Lipo>
-2175.7515287678

> <r_psp_Prime_NBShort_Elec>
-53066.4738112259

> <r_psp_Prime_NBShort_SGB>
18024.9533761042

> <r_psp_Prime_NBLong_LJ>
-414.714167947208

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.87936264728

> <r_psp_Prime_NBLong_SGB>
-1162.71396010689

> <r_psp_Prime_Self_SGB>
-34740.5730574623

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
730

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11bQ0gyXWMxW2NIXW9jKG4xKS1jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.232205

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,93432619-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
388

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.62996495259043

> <r_i_glide_ligand_efficiency>
-0.345198598103617

> <r_i_glide_ligand_efficiency_sa>
-1.00936682297818

> <r_i_glide_ligand_efficiency_ln>
-2.04556031294427

> <r_i_glide_gscore>
-8.62996495259043

> <r_i_glide_evdw>
-43.649845123291

> <r_i_glide_ecoul>
-1.66998386383057

> <r_i_glide_energy>
-45.3198289871216

> <r_i_glide_einternal>
5.30643510818481

> <r_i_glide_emodel>
-63.1203864615285

> <i_i_glide_confnum>
5

> <i_i_glide_posenum>
40

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
93432619

> <s_rge_R1_s_m_title>
93432619

> <s_rge_R1_s_m_entry_id>
16249

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.173

> <s_rge_R1_s_m_smiles>
[*]c1nc(co1)CC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
105

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
173

> <r_rge_R1_r_sd_MW>
97.1152

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.03

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.4945

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CCc1cocn1

> <i_rge_R1_i_sd_canvasUID>
119

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CCc1cocn1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
e4a637d8b61a0ecc05f18e47833129ecd878b7133c64c0928e99ac34

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-37.9017442342156

> <r_psp_MMGBSA_dG_Bind_Coulomb>
3.63522289353568

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.27729871558677

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0015752021854496

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.7920178850245

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
23.9195838520372

> <r_psp_MMGBSA_dG_Bind_vdW>
-49.9402566080735

> <r_psp_Lig_Strain_Energy>
14.5496839391612

> <r_psp_Lig_Strain_Coulomb>
9.49495755756644

> <r_psp_Lig_Strain_Covalent>
6.2774995836993

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
2.14361825551302

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-5.68019439625139

> <r_psp_Lig_Strain_vdW>
2.31380293863386

> <r_psp_Ligand_Energy>
9.6189391159258

> <r_psp_Ligand_Coulomb>
-15.7108962812317

> <r_psp_Ligand_Covalent>
25.5118914418602

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-3.43487854530021

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-5.48506755065307

> <r_psp_Ligand_vdW>
8.73789005125057

> <r_psp_Complex_Energy>
-34123.5338458521

> <r_psp_Complex_Coulomb>
-26470.9914873307

> <r_psp_Complex_Covalent>
4422.19571597886

> <r_psp_Complex_Hbond>
-550.099180285366

> <r_psp_Complex_Lipo>
-2175.7515287678

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.11726406121

> <r_psp_Complex_vdW>
-4064.51756739831

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-52.4514281733209

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.85973466407086

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00157520218522222

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.9356361405326

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
29.59977824829

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-52.2540595467121

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.51606976936862

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.27410465405294

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.98384920712845

> <r_i_glide_lipo>
-4.94651533121327

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.91445787948324

> <r_i_glide_erotb>
0.663998093845211

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
832

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   337.421

> <r_qp_dipole>
     6.136

> <r_qp_SASA>
   657.330

> <r_qp_FOSA>
   373.425

> <r_qp_FISA>
    51.641

> <r_qp_PISA>
   232.263

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1141.473

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0329798

> <r_qp_ACxDN^.5/SA>
   0.0096815

> <r_qp_glob>
   0.8035731

> <r_qp_QPpolrz>
    39.820

> <r_qp_QPlogPC16>
    11.273

> <r_qp_QPlogPoct>
    18.451

> <r_qp_QPlogPw>
     9.932

> <r_qp_QPlogPo/w>
     4.295

> <r_qp_QPlogS>
    -5.994

> <r_qp_CIQPlogS>
    -5.012

> <r_qp_QPlogHERG>
    -5.818

> <r_qp_QPPCaco>
  3207.644

> <r_qp_QPlogBB>
    -0.150

> <r_qp_QPPMDCK>
  1743.722

> <r_qp_QPlogKp>
    -1.365

> <r_qp_IP(eV)>
     8.338

> <r_qp_EA(eV)>
     0.650

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.651

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    66.157

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0147766585976405

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,93432619
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
   -3.3542    1.6229   -0.1916 C   0  0  0  0  0  0
   -2.2462    0.7724   -0.1074 C   0  0  0  0  0  0
   -0.9239    1.2552    0.1069 C   0  0  0  0  0  0
   -0.7341    2.6411    0.2514 C   0  0  0  0  0  0
   -1.8352    3.4912    0.1701 C   0  0  0  0  0  0
   -3.1151    2.9897   -0.0487 C   0  0  0  0  0  0
   -0.0477    0.1128    0.1246 C   0  0  0  0  0  0
   -0.8467   -1.0243   -0.0474 C   0  0  0  0  0  0
   -2.1496   -0.5964   -0.2028 N   0  0  0  0  0  0
   -0.4479   -2.4129   -0.1681 C   0  0  0  0  0  0
   -1.4353   -3.3076    0.0459 N   0  0  0  0  0  0
    0.7073   -2.7242   -0.4612 O   0  0  0  0  0  0
   -1.2951   -4.7653   -0.0076 C   0  0  0  0  0  0
   -0.8449   -5.3637   -1.3688 C   0  0  0  0  0  0
   -0.7730   -6.9033   -1.3679 C   0  0  0  0  0  0
    0.0497   -7.4465   -0.1881 C   0  0  0  0  0  0
   -0.4963   -6.9351    1.1552 C   0  0  0  0  0  0
   -0.5736   -5.3965    1.2109 C   0  0  0  0  0  0
   -4.3532    1.2477   -0.3588 H   0  0  0  0  0  0
    0.2511    3.0487    0.4233 H   0  0  0  0  0  0
   -1.6937    4.5566    0.2784 H   0  0  0  0  0  0
   -3.9454    3.6785   -0.1074 H   0  0  0  0  0  0
   -2.9052   -1.2447   -0.3708 H   0  0  0  0  0  0
   -2.2246   -2.9766    0.5810 H   0  0  0  0  0  0
   -2.3289   -5.1030    0.0833 H   0  0  0  0  0  0
   -1.5119   -5.0321   -2.1657 H   0  0  0  0  0  0
    0.1503   -4.9939   -1.6177 H   0  0  0  0  0  0
   -1.7835   -7.3124   -1.3218 H   0  0  0  0  0  0
   -0.3477   -7.2543   -2.3089 H   0  0  0  0  0  0
    0.0412   -8.5371   -0.2008 H   0  0  0  0  0  0
    1.0932   -7.1473   -0.2991 H   0  0  0  0  0  0
   -1.4907   -7.3519    1.3215 H   0  0  0  0  0  0
    0.1254   -7.3032    1.9724 H   0  0  0  0  0  0
    0.4474   -5.0138    1.2533 H   0  0  0  0  0  0
   -1.0624   -5.0937    2.1379 H   0  0  0  0  0  0
    3.0785    1.4161   -2.6854 C   0  0  0  0  0  0
    2.3999    1.9161   -1.4014 C   0  0  0  0  0  0
    2.4373    0.8899   -0.2844 C   0  0  0  0  0  0
    1.3968    0.1690    0.2962 C   0  0  0  0  0  0
    1.9441   -0.6324    1.2409 O   0  0  0  0  0  0
    3.2670   -0.3535    1.1745 C   0  0  0  0  0  0
    3.5859    0.5496    0.2803 N   0  0  0  0  0  0
    3.0263    2.1688   -3.4725 H   0  0  0  0  0  0
    2.5972    0.5114   -3.0588 H   0  0  0  0  0  0
    4.1307    1.1855   -2.5159 H   0  0  0  0  0  0
    2.8764    2.8433   -1.0802 H   0  0  0  0  0  0
    1.3713    2.1850   -1.6412 H   0  0  0  0  0  0
    3.9056   -0.8956    1.8561 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 46  1  0  0  0
 37 47  1  0  0  0
 38 42  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 40 41  1  0  0  0
 41 42  2  0  0  0
 41 48  1  0  0  0
M  END
> <s_m_entry_id>
7713

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34122.8470400246

> <r_psp_Prime_Solv_GB>
-5188.44068128652

> <r_psp_Prime_Coulomb>
-26471.3123335294

> <r_psp_Prime_vdW>
-4060.19317905965

> <r_psp_Prime_Covalent>
4419.92315653327

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.43281708322

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.138651611484

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.611331812866

> <r_psp_Prime_Bond_SGB>
49967.3670458818

> <r_psp_Prime_Angle_Covalent>
2224.87013940191

> <r_psp_Prime_Angle_SGB>
-21651.944424234

> <r_psp_Prime_Torsion_Covalent>
1727.4416853185

> <r_psp_Prime_NB14_LJ>
4236.57963709147

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25579.1642228907

> <r_psp_Prime_NB14_SGB>
-15626.7227802938

> <r_psp_Prime_NBShort_LJ>
-7882.24292303448

> <r_psp_Prime_NBShort_Lipo>
-2176.43281708322

> <r_psp_Prime_NBShort_Elec>
-53069.5018921172

> <r_psp_Prime_NBShort_SGB>
18026.4593480048

> <r_psp_Prime_NBLong_LJ>
-414.529893116647

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.02533569712

> <r_psp_Prime_NBLong_SGB>
-1165.43171658827

> <r_psp_Prime_Self_SGB>
-34738.1681540572

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
637

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKG9bY0hdbjMpYzNbQ0gyXVtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
33.152166

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,93432619-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
387

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.94077420039488

> <r_i_glide_ligand_efficiency>
-0.357630968015795

> <r_i_glide_ligand_efficiency_sa>
-1.04571929309041

> <r_i_glide_ligand_efficiency_ln>
-2.11923141887548

> <r_i_glide_gscore>
-8.94077420039488

> <r_i_glide_evdw>
-38.8915176391602

> <r_i_glide_ecoul>
-1.38622558116913

> <r_i_glide_energy>
-40.2777432203293

> <r_i_glide_einternal>
1.47222554683685

> <r_i_glide_emodel>
-60.2460710890813

> <i_i_glide_confnum>
5

> <i_i_glide_posenum>
227

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
93432619

> <s_rge_R1_s_m_title>
93432619

> <s_rge_R1_s_m_entry_id>
16248

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.173

> <s_rge_R1_s_m_smiles>
[*]c1c(CC)nco1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
105

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
173

> <r_rge_R1_r_sd_MW>
97.1152

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.03

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.4945

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CCc1cocn1

> <i_rge_R1_i_sd_canvasUID>
119

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CCc1cocn1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
54e02eab7550172bcbc0ea49d62f2f71dad144281e9b15d53374af27

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-43.8916844625637

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.6029351531688

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.28427368889697

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0410465283025587

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.2294399807802

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.8605287758528

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.1630652649756

> <r_psp_Lig_Strain_Energy>
5.60324199030008

> <r_psp_Lig_Strain_Coulomb>
0.133322539404197

> <r_psp_Lig_Strain_Covalent>
3.28447455701038

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.080057617581367

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.0630822803863538

> <r_psp_Lig_Strain_vdW>
2.32858479185321

> <r_psp_Ligand_Energy>
16.2956851718065

> <r_psp_Ligand_Coulomb>
-6.7935844332286

> <r_psp_Ligand_Covalent>
26.2323570229681

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.67874476496098

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.7494296997828

> <r_psp_Ligand_vdW>
9.2850870468108

> <r_psp_Complex_Energy>
-34122.8470400246

> <r_psp_Complex_Coulomb>
-26471.3123335294

> <r_psp_Complex_Covalent>
4419.92315653327

> <r_psp_Complex_Hbond>
-550.138651611484

> <r_psp_Complex_Lipo>
-2176.43281708322

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.44068128652

> <r_psp_Complex_vdW>
-4060.19317905965

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.4949264528113

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.73625769261344

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0410465283023314

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.1493823631936

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.9236110562406

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.4916500568334

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.75566737850255

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.63350106775382

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.4036445452705

> <r_i_glide_lipo>
-5.26419211521232

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.1880704598944

> <r_i_glide_erotb>
0.663998093845211

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
372

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   337.421

> <r_qp_dipole>
     8.006

> <r_qp_SASA>
   628.875

> <r_qp_FOSA>
   349.632

> <r_qp_FISA>
    61.670

> <r_qp_PISA>
   217.574

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1116.367

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0574168

> <r_qp_ACxDN^.5/SA>
   0.0101196

> <r_qp_glob>
   0.8275711

> <r_qp_QPpolrz>
    38.675

> <r_qp_QPlogPC16>
    10.999

> <r_qp_QPlogPoct>
    18.498

> <r_qp_QPlogPw>
     9.832

> <r_qp_QPlogPo/w>
     4.064

> <r_qp_QPlogS>
    -5.498

> <r_qp_CIQPlogS>
    -5.012

> <r_qp_QPlogHERG>
    -5.360

> <r_qp_QPPCaco>
  2576.838

> <r_qp_QPlogBB>
    -0.218

> <r_qp_QPPMDCK>
  1376.216

> <r_qp_QPlogKp>
    -1.602

> <r_qp_IP(eV)>
     8.381

> <r_qp_EA(eV)>
     0.711

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.597

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    68.207

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0268186463825134

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,95439182
                    3D
 Structure written by MMmdl.
 49 51  0  0  1  0            999 V2000
   -1.9744    4.4025    1.7171 C   0  0  0  0  0  0
   -1.5325    3.4422    0.8003 C   0  0  0  0  0  0
   -0.9177    2.2230    1.2008 C   0  0  0  0  0  0
   -0.7541    1.9809    2.5763 C   0  0  0  0  0  0
   -1.1908    2.9347    3.4937 C   0  0  0  0  0  0
   -1.7872    4.1186    3.0696 C   0  0  0  0  0  0
   -0.5934    1.4782    0.0088 C   0  0  0  0  0  0
   -1.0068    2.2663   -1.0751 C   0  0  0  0  0  0
   -1.5754    3.4184   -0.5719 N   0  0  0  0  0  0
   -0.9664    1.9636   -2.4927 C   0  0  0  0  0  0
   -1.0837    3.0335   -3.3061 N   0  0  0  0  0  0
   -0.8442    0.8094   -2.9041 O   0  0  0  0  0  0
   -1.0658    3.0034   -4.7701 C   0  0  0  0  0  0
   -1.6805    4.2741   -5.4055 C   0  0  0  0  0  0
   -1.6532    4.2723   -6.9465 C   0  0  0  0  0  0
   -0.2523    3.9711   -7.5029 C   0  0  0  0  0  0
    0.2956    2.6481   -6.9445 C   0  0  0  0  0  0
    0.2986    2.6186   -5.4032 C   0  0  0  0  0  0
   -2.4409    5.3241    1.4013 H   0  0  0  0  0  0
   -0.2953    1.0677    2.9253 H   0  0  0  0  0  0
   -1.0657    2.7522    4.5511 H   0  0  0  0  0  0
   -2.1150    4.8353    3.8086 H   0  0  0  0  0  0
   -1.9647    4.1273   -1.1762 H   0  0  0  0  0  0
   -1.0701    3.9513   -2.8871 H   0  0  0  0  0  0
   -1.7515    2.2037   -5.0624 H   0  0  0  0  0  0
   -2.7081    4.4072   -5.0642 H   0  0  0  0  0  0
   -1.1187    5.1452   -5.0642 H   0  0  0  0  0  0
   -2.3578    3.5273   -7.3193 H   0  0  0  0  0  0
   -2.0029    5.2340   -7.3239 H   0  0  0  0  0  0
   -0.2865    3.9288   -8.5923 H   0  0  0  0  0  0
    0.4269    4.7865   -7.2494 H   0  0  0  0  0  0
   -0.3092    1.8209   -7.3190 H   0  0  0  0  0  0
    1.3054    2.4770   -7.3197 H   0  0  0  0  0  0
    1.0580    3.3205   -5.0551 H   0  0  0  0  0  0
    0.6099    1.6278   -5.0696 H   0  0  0  0  0  0
    0.0822    0.1079    0.0045 C   0  0  0  0  0  0
    1.6351    0.1374   -0.0833 C   0  0  0  0  0  0
    2.2854    0.9176    1.0792 C   0  0  0  0  0  0
    2.1945   -1.2984   -0.1439 C   0  0  0  0  0  0
    2.0232    0.7762   -1.2863 O   0  0  0  0  0  0
   -0.2097   -0.4405    0.9013 H   0  0  0  0  0  0
   -0.3086   -0.5004   -0.8112 H   0  0  0  0  0  0
    2.0188    0.4847    2.0437 H   0  0  0  0  0  0
    1.9770    1.9636    1.0915 H   0  0  0  0  0  0
    3.3740    0.9094    1.0090 H   0  0  0  0  0  0
    1.9485   -1.8565    0.7604 H   0  0  0  0  0  0
    3.2809   -1.3058   -0.2448 H   0  0  0  0  0  0
    1.7873   -1.8538   -0.9903 H   0  0  0  0  0  0
    2.9813    0.7672   -1.3397 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 41  1  0  0  0
 36 42  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 38 43  1  0  0  0
 38 44  1  0  0  0
 38 45  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 49  1  0  0  0
M  END
> <s_m_entry_id>
7693

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34146.9546161948

> <r_psp_Prime_Solv_GB>
-5199.57607599846

> <r_psp_Prime_Coulomb>
-26503.1552455701

> <r_psp_Prime_vdW>
-4043.72822815033

> <r_psp_Prime_Covalent>
4425.47873979443

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.18301565807

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.101904099818

> <r_psp_Prime_Packing>
-57.2809949520809

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.700155043046

> <r_psp_Prime_Bond_SGB>
49979.8666424822

> <r_psp_Prime_Angle_Covalent>
2226.95819548903

> <r_psp_Prime_Angle_SGB>
-21662.8327500738

> <r_psp_Prime_Torsion_Covalent>
1731.82038926235

> <r_psp_Prime_NB14_LJ>
4239.67372206056

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25529.3770895562

> <r_psp_Prime_NB14_SGB>
-15621.8746983442

> <r_psp_Prime_NBShort_LJ>
-7868.22036532161

> <r_psp_Prime_NBShort_Lipo>
-2178.18301565807

> <r_psp_Prime_NBShort_Elec>
-53048.7285758411

> <r_psp_Prime_NBShort_SGB>
18022.73444935

> <r_psp_Prime_NBLong_LJ>
-415.181584889282

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.19624071478

> <r_psp_Prime_NBLong_SGB>
-1172.40866977978

> <r_psp_Prime_Self_SGB>
-34745.061049633

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
617

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdQyhbQ0gzXSkoW0NIM10pW09IXSljKFtuSF0yKUMoPU8pW05IXVtDSF0zW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTM=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
29.228596

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,95439182-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2409

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-6.69252451144701

> <r_i_glide_ligand_efficiency>
-0.290979326584652

> <r_i_glide_ligand_efficiency_sa>
-0.827506497828657

> <r_i_glide_ligand_efficiency_ln>
-1.61831311132504

> <r_i_glide_gscore>
-6.69252451144701

> <r_i_glide_evdw>
-34.5229263305664

> <r_i_glide_ecoul>
0.563645243644714

> <r_i_glide_energy>
-33.9592810869217

> <r_i_glide_einternal>
4.81985998153687

> <r_i_glide_emodel>
-40.330302853408

> <i_i_glide_confnum>
71

> <i_i_glide_posenum>
138

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
95439182

> <s_rge_R1_s_m_title>
95439182

> <s_rge_R1_s_m_entry_id>
17988

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.1005

> <s_rge_R1_s_m_smiles>
[*]CC(C)(C)O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
831

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
1005

> <r_rge_R1_r_sd_MW>
74.1216

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
5

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.5733

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(C)(C)O

> <i_rge_R1_i_sd_canvasUID>
946

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(C)(C)O

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
a890c5aee31ea9fae54c1a20c8c92e7ab12bd17b515cb6013568ac1d

> <i_psp_number_heavy_atoms>
23

> <r_psp_MMGBSA_dG_Bind>
-26.6265485310432

> <r_psp_MMGBSA_dG_Bind_Coulomb>
6.03759254868419

> <r_psp_MMGBSA_dG_Bind_Covalent>
13.1982590739663

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00429901663699184

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.8742662190243

> <r_psp_MMGBSA_dG_Bind_Packing>
-1.43635252487199

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
12.8287136519784

> <r_psp_MMGBSA_dG_Bind_vdW>
-32.376196045042

> <r_psp_Lig_Strain_Energy>
20.5710307074332

> <r_psp_Lig_Strain_Coulomb>
5.41075035450062

> <r_psp_Lig_Strain_Covalent>
13.1984599420791

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.628063708142259

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.261877224780108

> <r_psp_Lig_Strain_vdW>
1.5956339274914

> <r_psp_Ligand_Energy>
-25.0770269299497

> <r_psp_Ligand_Coulomb>
-50.277024175803

> <r_psp_Ligand_Covalent>
21.8739548990589

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.78411710156327

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-5.85300928784326

> <r_psp_Ligand_vdW>
11.9631687362009

> <r_psp_Complex_Energy>
-34146.9546161948

> <r_psp_Complex_Coulomb>
-26503.1552455701

> <r_psp_Complex_Covalent>
4425.47873979443

> <r_psp_Complex_Hbond>
-550.101904099818

> <r_psp_Complex_Lipo>
-2178.18301565807

> <r_psp_Complex_Packing>
-57.2809949520809

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5199.57607599846

> <r_psp_Complex_vdW>
-4043.72822815033

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-47.1975792384255

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
0.626842194142228

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00429901663676446

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.5023299271616

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-1.43635252487204

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
13.09059087676

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-33.9718299725382

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.15767602308884

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.73651403463325

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-6.43854087099983

> <r_i_glide_lipo>
-3.80217098423285

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.18241513661159

> <r_i_glide_erotb>
0.940113969961616

> <r_i_glide_esite>
-0.00645283058256861

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2423

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   314.427

> <r_qp_dipole>
     4.882

> <r_qp_SASA>
   618.082

> <r_qp_FOSA>
   386.844

> <r_qp_FISA>
    70.676

> <r_qp_PISA>
   160.562

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1087.518

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0219193

> <r_qp_ACxDN^.5/SA>
   0.0091075

> <r_qp_glob>
   0.8274530

> <r_qp_QPpolrz>
    35.691

> <r_qp_QPlogPC16>
    10.611

> <r_qp_QPlogPoct>
    17.623

> <r_qp_QPlogPw>
     9.272

> <r_qp_QPlogPo/w>
     4.010

> <r_qp_QPlogS>
    -5.120

> <r_qp_CIQPlogS>
    -4.574

> <r_qp_QPlogHERG>
    -5.090

> <r_qp_QPPCaco>
  2116.814

> <r_qp_QPlogBB>
    -0.426

> <r_qp_QPPMDCK>
  1112.691

> <r_qp_QPlogKp>
    -1.776

> <r_qp_IP(eV)>
     8.291

> <r_qp_EA(eV)>
     0.292

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.534

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    65.651

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.039938462138105

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,95439182
                    3D
 Structure written by MMmdl.
 49 51  0  0  1  0            999 V2000
   -3.3314   -1.7453   -0.2956 C   0  0  0  0  0  0
   -2.2868   -0.8181   -0.2116 C   0  0  0  0  0  0
   -0.9255   -1.2102   -0.0570 C   0  0  0  0  0  0
   -0.6252   -2.5829   -0.0164 C   0  0  0  0  0  0
   -1.6635   -3.5086   -0.1015 C   0  0  0  0  0  0
   -2.9861   -3.0953   -0.2341 C   0  0  0  0  0  0
   -0.1477   -0.0011    0.0161 C   0  0  0  0  0  0
   -1.0201    1.0733   -0.1545 C   0  0  0  0  0  0
   -2.2943    0.5576   -0.2730 N   0  0  0  0  0  0
   -0.7019    2.4766   -0.2848 C   0  0  0  0  0  0
   -1.7273    3.3173   -0.0416 N   0  0  0  0  0  0
    0.4318    2.8486   -0.5915 O   0  0  0  0  0  0
   -1.6553    4.7796   -0.0628 C   0  0  0  0  0  0
   -3.0446    5.4501   -0.1919 C   0  0  0  0  0  0
   -2.9941    6.9908   -0.1855 C   0  0  0  0  0  0
   -2.1949    7.5423    1.0059 C   0  0  0  0  0  0
   -0.7778    6.9490    1.0471 C   0  0  0  0  0  0
   -0.7894    5.4082    1.0627 C   0  0  0  0  0  0
   -4.3608   -1.4398   -0.4120 H   0  0  0  0  0  0
    0.3944   -2.9239    0.0788 H   0  0  0  0  0  0
   -1.4385   -4.5646   -0.0660 H   0  0  0  0  0  0
   -3.7649   -3.8410   -0.2997 H   0  0  0  0  0  0
   -3.0987    1.1512   -0.4137 H   0  0  0  0  0  0
   -2.5952    2.9253    0.2925 H   0  0  0  0  0  0
   -1.1467    5.0428   -0.9941 H   0  0  0  0  0  0
   -3.5447    5.1104   -1.1002 H   0  0  0  0  0  0
   -3.6660    5.1354    0.6482 H   0  0  0  0  0  0
   -2.5436    7.3414   -1.1154 H   0  0  0  0  0  0
   -4.0073    7.3940   -0.1701 H   0  0  0  0  0  0
   -2.1407    8.6299    0.9455 H   0  0  0  0  0  0
   -2.7164    7.3124    1.9364 H   0  0  0  0  0  0
   -0.2158    7.2958    0.1784 H   0  0  0  0  0  0
   -0.2433    7.3235    1.9211 H   0  0  0  0  0  0
   -1.1812    5.0854    2.0285 H   0  0  0  0  0  0
    0.2379    5.0466    1.0038 H   0  0  0  0  0  0
    3.2782    0.3140    1.2523 C   0  0  0  0  0  0
    1.7716    0.0838    1.4781 C   0  0  0  0  0  0
    1.5599   -1.2719    2.1888 C   0  0  0  0  0  0
    1.2047    1.2311    2.3505 C   0  0  0  0  0  0
    1.2185    0.0767    0.1469 O   0  0  0  0  0  0
    3.8282    0.3447    2.1937 H   0  0  0  0  0  0
    3.4608    1.2555    0.7324 H   0  0  0  0  0  0
    3.7139   -0.4773    0.6406 H   0  0  0  0  0  0
    1.9460   -2.0976    1.5910 H   0  0  0  0  0  0
    0.5056   -1.4679    2.3830 H   0  0  0  0  0  0
    2.0733   -1.3004    3.1507 H   0  0  0  0  0  0
    1.6870    1.2624    3.3281 H   0  0  0  0  0  0
    0.1338    1.1211    2.5231 H   0  0  0  0  0  0
    1.3619    2.2028    1.8825 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 41  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 38 44  1  0  0  0
 38 45  1  0  0  0
 38 46  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 39 49  1  0  0  0
M  END
> <s_m_entry_id>
7829

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34145.0397394646

> <r_psp_Prime_Solv_GB>
-5190.16955143272

> <r_psp_Prime_Coulomb>
-26503.1886090283

> <r_psp_Prime_vdW>
-4052.16229623647

> <r_psp_Prime_Covalent>
4420.95827713696

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2174.10746518617

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.117560730359

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.310589213915

> <r_psp_Prime_Bond_SGB>
49982.6694903697

> <r_psp_Prime_Angle_Covalent>
2227.20056639428

> <r_psp_Prime_Angle_SGB>
-21669.2959999474

> <r_psp_Prime_Torsion_Covalent>
1726.44712152877

> <r_psp_Prime_NB14_LJ>
4239.23881540475

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25509.1633582976

> <r_psp_Prime_NB14_SGB>
-15611.6909275048

> <r_psp_Prime_NBShort_LJ>
-7876.39550924494

> <r_psp_Prime_NBShort_Lipo>
-2174.10746518617

> <r_psp_Prime_NBShort_Elec>
-53029.3804430624

> <r_psp_Prime_NBShort_SGB>
18019.569930401

> <r_psp_Prime_NBLong_LJ>
-415.005602396273

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.02847573643

> <r_psp_Prime_NBLong_SGB>
-1165.54345807561

> <r_psp_Prime_Self_SGB>
-34745.8785866756

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
753

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE9DKFtDSDNdKShbQ0gzXSlbQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF0zW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTM=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
33.808095

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,95439182-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2410

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.33768031463125

> <r_i_glide_ligand_efficiency>
-0.362507839766576

> <r_i_glide_ligand_efficiency_sa>
-1.030924074372

> <r_i_glide_ligand_efficiency_ln>
-2.01612670198306

> <r_i_glide_gscore>
-8.33768031463125

> <r_i_glide_evdw>
-42.8504867553711

> <r_i_glide_ecoul>
-1.10598230361938

> <r_i_glide_energy>
-43.9564690589905

> <r_i_glide_einternal>
5.33442544937134

> <r_i_glide_emodel>
-62.7484580574638

> <i_i_glide_confnum>
28

> <i_i_glide_posenum>
150

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
95439182

> <s_rge_R1_s_m_title>
95439182

> <s_rge_R1_s_m_entry_id>
17989

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.1005

> <s_rge_R1_s_m_smiles>
[*]OC(C)(C)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
831

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
1005

> <r_rge_R1_r_sd_MW>
74.1216

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
5

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.5733

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(C)(C)O

> <i_rge_R1_i_sd_canvasUID>
946

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(C)(C)O

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
ff1dc469c1f435c9d3a45ef801b4828779d8bbeef285bd579a57d31b

> <i_psp_number_heavy_atoms>
23

> <r_psp_MMGBSA_dG_Bind>
-39.1200105139505

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.1571748780807

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.26295359174219

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0199556471777669

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.0222679202589

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
25.8915712179623

> <r_psp_MMGBSA_dG_Bind_vdW>
-41.0751368780566

> <r_psp_Lig_Strain_Energy>
6.17114582411617

> <r_psp_Lig_Strain_Coulomb>
0.612387764374702

> <r_psp_Lig_Strain_Covalent>
3.26315445985304

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0141714579457017

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.06964536031292

> <r_psp_Lig_Strain_vdW>
3.37942041814704

> <r_psp_Ligand_Energy>
-10.6686882168482

> <r_psp_Ligand_Coulomb>
-39.1156202072178

> <r_psp_Ligand_Covalent>
27.2887977238119

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.56056492843217

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.50934228809113

> <r_psp_Ligand_vdW>
12.228041483081

> <r_psp_Complex_Energy>
-34145.0397394646

> <r_psp_Complex_Coulomb>
-26503.1886090283

> <r_psp_Complex_Covalent>
4420.95827713696

> <r_psp_Complex_Hbond>
-550.117560730359

> <r_psp_Complex_Lipo>
-2174.10746518617

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.16955143272

> <r_psp_Complex_vdW>
-4052.16229623647

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-45.2911563380185

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.76956264249384

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0199556471775395

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.008096462308

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
26.9612165782773

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-44.4545572962079

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.70087002234568

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.55130503351851

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.45957326291682

> <r_i_glide_lipo>
-4.68031734363471

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.10103246365437

> <r_i_glide_erotb>
0.752091175969293

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1333

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   314.427

> <r_qp_dipole>
     6.947

> <r_qp_SASA>
   609.100

> <r_qp_FOSA>
   392.843

> <r_qp_FISA>
    50.351

> <r_qp_PISA>
   165.907

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1083.214

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0445577

> <r_qp_ACxDN^.5/SA>
   0.0075459

> <r_qp_glob>
   0.8374380

> <r_qp_QPpolrz>
    36.212

> <r_qp_QPlogPC16>
    10.251

> <r_qp_QPlogPoct>
    16.638

> <r_qp_QPlogPw>
     7.904

> <r_qp_QPlogPo/w>
     4.360

> <r_qp_QPlogS>
    -5.358

> <r_qp_CIQPlogS>
    -4.700

> <r_qp_QPlogHERG>
    -4.954

> <r_qp_QPPCaco>
  3299.326

> <r_qp_QPlogBB>
    -0.156

> <r_qp_QPPMDCK>
  1797.655

> <r_qp_QPlogKp>
    -1.479

> <r_qp_IP(eV)>
     8.358

> <r_qp_EA(eV)>
     0.422

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.681

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    54.901

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.0457833794316098

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,95492457
                    3D
 Structure written by MMmdl.
 50 52  0  0  1  0            999 V2000
    3.2023   -4.6207   -1.6946 C   0  0  0  0  0  0
    2.8360   -3.6007   -0.8095 C   0  0  0  0  0  0
    2.3936   -2.3227   -1.2512 C   0  0  0  0  0  0
    2.3240   -2.0835   -2.6353 C   0  0  0  0  0  0
    2.6874   -3.0962   -3.5213 C   0  0  0  0  0  0
    3.1171   -4.3362   -3.0575 C   0  0  0  0  0  0
    2.1013   -1.5293   -0.0829 C   0  0  0  0  0  0
    2.3725   -2.3401    1.0286 C   0  0  0  0  0  0
    2.8078   -3.5646    0.5630 N   0  0  0  0  0  0
    2.2390   -2.0228    2.4399 C   0  0  0  0  0  0
    2.5753   -3.0155    3.2899 N   0  0  0  0  0  0
    1.8330   -0.9229    2.8170 O   0  0  0  0  0  0
    2.5458   -2.9354    4.7519 C   0  0  0  0  0  0
    2.4815   -4.3240    5.4335 C   0  0  0  0  0  0
    2.4797   -4.2586    6.9738 C   0  0  0  0  0  0
    3.6308   -3.3995    7.5209 C   0  0  0  0  0  0
    3.6066   -1.9868    6.9160 C   0  0  0  0  0  0
    3.6259   -2.0109    5.3751 C   0  0  0  0  0  0
    3.5366   -5.5874   -1.3477 H   0  0  0  0  0  0
    1.9915   -1.1286   -3.0147 H   0  0  0  0  0  0
    2.6348   -2.9166   -4.5853 H   0  0  0  0  0  0
    3.3911   -5.0983   -3.7725 H   0  0  0  0  0  0
    3.0613   -4.3136    1.1904 H   0  0  0  0  0  0
    2.9736   -3.8592    2.9060 H   0  0  0  0  0  0
    1.5905   -2.4714    5.0114 H   0  0  0  0  0  0
    1.5984   -4.8692    5.0963 H   0  0  0  0  0  0
    3.3504   -4.9085    5.1266 H   0  0  0  0  0  0
    1.5284   -3.8485    7.3166 H   0  0  0  0  0  0
    2.5405   -5.2660    7.3873 H   0  0  0  0  0  0
    3.5665   -3.3396    8.6079 H   0  0  0  0  0  0
    4.5854   -3.8784    7.2968 H   0  0  0  0  0  0
    2.7120   -1.4630    7.2568 H   0  0  0  0  0  0
    4.4542   -1.4096    7.2874 H   0  0  0  0  0  0
    4.6105   -2.3576    5.0570 H   0  0  0  0  0  0
    3.5166   -0.9912    5.0036 H   0  0  0  0  0  0
   -2.8258   -1.2059   -0.0224 O   0  0  0  0  0  0
   -2.2394   -0.6677   -0.9596 C   0  0  0  0  0  0
   -2.8880   -0.0134   -1.9652 F   0  0  0  0  0  0
   -0.7150   -0.6581   -1.1184 C   0  0  0  0  0  0
    0.0537    0.0251    0.0480 C   0  0  1  0  0  0
    1.5906   -0.0942   -0.1166 C   0  0  0  0  0  0
   -0.3447    1.5052    0.2443 C   0  0  0  0  0  0
   -0.3919   -1.6918   -1.2394 H   0  0  0  0  0  0
   -0.4650   -0.1616   -2.0573 H   0  0  0  0  0  0
   -0.2058   -0.5000    0.9696 H   0  0  0  0  0  0
    2.0851    0.4917    0.6590 H   0  0  0  0  0  0
    1.8919    0.3925   -1.0453 H   0  0  0  0  0  0
   -0.1313    2.0967   -0.6468 H   0  0  0  0  0  0
    0.1997    1.9532    1.0766 H   0  0  0  0  0  0
   -1.4060    1.6140    0.4687 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  2  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 39 40  1  0  0  0
 39 43  1  0  0  0
 39 44  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 45  1  0  0  0
 41 46  1  0  0  0
 41 47  1  0  0  0
 42 48  1  0  0  0
 42 49  1  0  0  0
 42 50  1  0  0  0
M  END
> <s_m_entry_id>
7740

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34131.0081939804

> <r_psp_Prime_Solv_GB>
-5190.4468854437

> <r_psp_Prime_Coulomb>
-26471.9059977248

> <r_psp_Prime_vdW>
-4060.5132595361

> <r_psp_Prime_Covalent>
4414.29466113352

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.08544552908

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.098732892732

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.857810118975

> <r_psp_Prime_Bond_SGB>
49970.2008129856

> <r_psp_Prime_Angle_Covalent>
2227.01391701131

> <r_psp_Prime_Angle_SGB>
-21656.1223605688

> <r_psp_Prime_Torsion_Covalent>
1719.42293400324

> <r_psp_Prime_NB14_LJ>
4238.72588418706

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25550.1759751775

> <r_psp_Prime_NB14_SGB>
-15614.1934025511

> <r_psp_Prime_NBShort_LJ>
-7884.15792304405

> <r_psp_Prime_NBShort_Lipo>
-2176.08544552908

> <r_psp_Prime_NBShort_Elec>
-53037.1033471674

> <r_psp_Prime_NBShort_SGB>
18016.3619190315

> <r_psp_Prime_NBLong_LJ>
-415.081220679113

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1015.02137426517

> <r_psp_Prime_NBLong_SGB>
-1167.1652557544

> <r_psp_Prime_Self_SGB>
-34739.5285985866

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
664

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NAQEhdKFtDSDNdKVtDSDJdQyg9TylGKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
31.268319

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,95492457-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1887

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-9.13814745098574

> <r_i_glide_ligand_efficiency>
-0.365525898039429

> <r_i_glide_ligand_efficiency_sa>
-1.0688042084967

> <r_i_glide_ligand_efficiency_ln>
-2.16601479406453

> <r_i_glide_gscore>
-9.13814745098574

> <r_i_glide_evdw>
-41.0330772399902

> <r_i_glide_ecoul>
-0.550545156002045

> <r_i_glide_energy>
-41.5836223959923

> <r_i_glide_einternal>
6.78015947341919

> <r_i_glide_emodel>
-60.9211861959116

> <i_i_glide_confnum>
178

> <i_i_glide_posenum>
315

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
95492457

> <s_rge_R1_s_m_title>
95492457

> <s_rge_R1_s_m_entry_id>
17561

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.818

> <s_rge_R1_s_m_smiles>
[*]CC(C)CC(=O)F

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
673

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
818

> <r_rge_R1_r_sd_MW>
104.1228

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
17.07

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.4601

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
O=C(F)CC(C)C

> <i_rge_R1_i_sd_canvasUID>
759

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
O=C(F)CC(C)C

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
a668fdd068ac65069afc256c7b4f6cfd356d52eaf782842f4cd012a3

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-44.5424967642903

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.10743148703114

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.77929972117454

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0011278095508942

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.6609012747604

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
27.8296507141149

> <r_psp_MMGBSA_dG_Bind_vdW>
-48.3819866281401

> <r_psp_Lig_Strain_Energy>
6.23131784397057

> <r_psp_Lig_Strain_Coulomb>
1.71360181993461

> <r_psp_Lig_Strain_Covalent>
2.77950058928586

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.181885552268035

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.211120240575084

> <r_psp_Lig_Strain_vdW>
1.76745012305717

> <r_psp_Ligand_Energy>
8.78534351766385

> <r_psp_Ligand_Coulomb>
-9.88275229473143

> <r_psp_Ligand_Covalent>
21.1088355909373

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.89991191684239

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.7247557952289

> <r_psp_Ligand_vdW>
11.1839279335292

> <r_psp_Complex_Energy>
-34131.0081939804

> <r_psp_Complex_Coulomb>
-26471.9059977248

> <r_psp_Complex_Covalent>
4414.29466113352

> <r_psp_Complex_Hbond>
-550.098732892732

> <r_psp_Complex_Lipo>
-2176.08544552908

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.4468854437

> <r_psp_Complex_vdW>
-4060.5132595361

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.7738146082047

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.82103330700556

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00112780955066683

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.8427868270237

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.0407709546917

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.1494367512018

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.78169987057161

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.67254980585742

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.5579065640506

> <r_i_glide_lipo>
-5.01630436683042

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.94795499779564

> <r_i_glide_erotb>
0.960347549040145

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
204

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   344.428

> <r_qp_dipole>
     7.945

> <r_qp_SASA>
   660.083

> <r_qp_FOSA>
   351.103

> <r_qp_FISA>
   100.875

> <r_qp_PISA>
   166.091

> <r_qp_WPSA>
    42.014

> <r_qp_volume>
  1157.353

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0545356

> <r_qp_ACxDN^.5/SA>
   0.0096412

> <r_qp_glob>
   0.8076264

> <r_qp_QPpolrz>
    37.897

> <r_qp_QPlogPC16>
    11.033

> <r_qp_QPlogPoct>
    18.339

> <r_qp_QPlogPw>
     9.177

> <r_qp_QPlogPo/w>
     4.139

> <r_qp_QPlogS>
    -5.736

> <r_qp_CIQPlogS>
    -4.852

> <r_qp_QPlogHERG>
    -5.437

> <r_qp_QPPCaco>
  1094.712

> <r_qp_QPlogBB>
    -0.726

> <r_qp_QPPMDCK>
   926.789

> <r_qp_QPlogKp>
    -2.217

> <r_qp_IP(eV)>
     8.574

> <r_qp_EA(eV)>
     0.599

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.568

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
    42.014

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    79.626

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0038298421368528

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,95734998
                    3D
 Structure written by MMmdl.
 51 54  0  0  1  0            999 V2000
   -3.3501   -1.4089   -0.0304 C   0  0  0  0  0  0
   -2.2214   -0.5830    0.0131 C   0  0  0  0  0  0
   -0.8965   -1.1039    0.0640 C   0  0  0  0  0  0
   -0.7202   -2.4979    0.0585 C   0  0  0  0  0  0
   -1.8429   -3.3221    0.0123 C   0  0  0  0  0  0
   -3.1272   -2.7863   -0.0296 C   0  0  0  0  0  0
   -0.0068    0.0254    0.1107 C   0  0  0  0  0  0
   -0.7838    1.1832    0.0446 C   0  0  0  0  0  0
   -2.1040    0.7901    0.0159 N   0  0  0  0  0  0
   -0.3961    2.5749    0.0798 C   0  0  0  0  0  0
    0.9267    2.7897   -0.0483 N   0  0  0  0  0  0
   -1.2304    3.4743    0.2029 O   0  0  0  0  0  0
    1.5995    4.0884   -0.0250 C   0  0  0  0  0  0
    1.5518    4.8295    1.3383 C   0  0  0  0  0  0
    2.3182    6.1669    1.3425 C   0  0  0  0  0  0
    3.7518    6.0209    0.8078 C   0  0  0  0  0  0
    3.7627    5.3876   -0.5927 C   0  0  0  0  0  0
    3.0243    4.0352   -0.6277 C   0  0  0  0  0  0
   -4.3520   -1.0074   -0.0671 H   0  0  0  0  0  0
    0.2688   -2.9306    0.0871 H   0  0  0  0  0  0
   -1.7149   -4.3946    0.0080 H   0  0  0  0  0  0
   -3.9739   -3.4561   -0.0649 H   0  0  0  0  0  0
   -2.8566    1.4631   -0.0099 H   0  0  0  0  0  0
    1.5311    1.9805   -0.0746 H   0  0  0  0  0  0
    1.0418    4.7275   -0.7144 H   0  0  0  0  0  0
    0.5193    5.0134    1.6376 H   0  0  0  0  0  0
    1.9924    4.1872    2.1027 H   0  0  0  0  0  0
    1.7781    6.8930    0.7328 H   0  0  0  0  0  0
    2.3395    6.5775    2.3527 H   0  0  0  0  0  0
    4.2380    6.9967    0.7780 H   0  0  0  0  0  0
    4.3384    5.4073    1.4932 H   0  0  0  0  0  0
    3.2947    6.0718   -1.3020 H   0  0  0  0  0  0
    4.7911    5.2567   -0.9321 H   0  0  0  0  0  0
    3.6196    3.3160   -0.0623 H   0  0  0  0  0  0
    2.9851    3.6730   -1.6562 H   0  0  0  0  0  0
    1.3607   -0.0226    0.1748 O   0  0  0  0  0  0
    1.8571   -0.5407    1.4034 C   0  0  0  0  0  0
    3.3932   -0.5570    1.3683 C   0  0  0  0  0  0
    3.9822   -1.5203    0.3195 C   0  0  2  0  0  0
    5.4927   -1.4093    0.0774 C   0  0  0  0  0  0
    5.1588   -1.0074   -1.3628 C   0  0  0  0  0  0
    3.6987   -1.0713   -1.0729 O   0  0  0  0  0  0
    3.5995   -2.5340    0.4502 H   0  0  0  0  0  0
    1.5211    0.0909    2.2285 H   0  0  0  0  0  0
    1.4820   -1.5464    1.5991 H   0  0  0  0  0  0
    3.7637    0.4548    1.1961 H   0  0  0  0  0  0
    3.7649   -0.8442    2.3525 H   0  0  0  0  0  0
    5.9942   -0.6340    0.6578 H   0  0  0  0  0  0
    6.0285   -2.3537    0.1747 H   0  0  0  0  0  0
    5.4221    0.0136   -1.6421 H   0  0  0  0  0  0
    5.4038   -1.7427   -2.1305 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 39  1  0  0  0
 38 46  1  0  0  0
 38 47  1  0  0  0
 39 42  1  0  0  0
 39 40  1  0  0  0
 39 43  1  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
M  END
> <s_m_entry_id>
7651

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34137.7604718405

> <r_psp_Prime_Solv_GB>
-5194.0405954079

> <r_psp_Prime_Coulomb>
-26485.8649487546

> <r_psp_Prime_vdW>
-4056.74965442327

> <r_psp_Prime_Covalent>
4422.74407348297

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.26077927935

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.336033470732

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.328980787558

> <r_psp_Prime_Bond_SGB>
49972.4559007356

> <r_psp_Prime_Angle_Covalent>
2227.97207562963

> <r_psp_Prime_Angle_SGB>
-21659.5646316854

> <r_psp_Prime_Torsion_Covalent>
1727.44301706577

> <r_psp_Prime_NB14_LJ>
4239.06420574146

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25517.7819307807

> <r_psp_Prime_NB14_SGB>
-15611.3571881959

> <r_psp_Prime_NBShort_LJ>
-7880.85067389952

> <r_psp_Prime_NBShort_Lipo>
-2177.26077927935

> <r_psp_Prime_NBShort_Elec>
-53020.6400963789

> <r_psp_Prime_NBShort_SGB>
18013.3460935314

> <r_psp_Prime_NBLong_LJ>
-414.963186265217

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.99321684356

> <r_psp_Prime_NBLong_SGB>
-1168.51390930708

> <r_psp_Prime_Self_SGB>
-34740.4068604864

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
575

> <i_lp_mmshare_version>
53156

> <s_epik_input>
TzFbQ0gyXVtDSDJdW0NASF0xW0NIMl1bQ0gyXU9jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
28.656152

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,95734998-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
395

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-8.27337568749486

> <r_i_glide_ligand_efficiency>
-0.330935027499795

> <r_i_glide_ligand_efficiency_sa>
-0.967659889567103

> <r_i_glide_ligand_efficiency_ln>
-1.96103797099867

> <r_i_glide_gscore>
-8.27337568749486

> <r_i_glide_evdw>
-40.1353797912598

> <r_i_glide_ecoul>
-1.7748030424118

> <r_i_glide_energy>
-41.9101828336716

> <r_i_glide_einternal>
5.81710338592529

> <r_i_glide_emodel>
-57.6497684064136

> <i_i_glide_confnum>
290

> <i_i_glide_posenum>
273

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
95734998

> <s_rge_R1_s_m_title>
95734998

> <s_rge_R1_s_m_entry_id>
16253

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.175

> <s_rge_R1_s_m_smiles>
[*]OCCC1CCO1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
107

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
175

> <r_rge_R1_r_sd_MW>
102.1317

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
29.46

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.5168

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCCC1CCO1

> <i_rge_R1_i_sd_canvasUID>
121

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCCC1CCO1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
85746635a23f1a97c5308c85a7771a844de27e56898f39f984eba826

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-41.3953089274146

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.51605171393749

> <r_psp_MMGBSA_dG_Bind_Covalent>
7.9433933574328

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.238428387550925

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.0145207940318

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
26.4977233361042

> <r_psp_MMGBSA_dG_Bind_vdW>
-44.0674247253373

> <r_psp_Lig_Strain_Energy>
12.9860331092951

> <r_psp_Lig_Strain_Coulomb>
0.823633364792592

> <r_psp_Lig_Strain_Covalent>
7.94359422554534

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.270196800559019

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.242183627006895

> <r_psp_Lig_Strain_vdW>
4.73118594652303

> <r_psp_Ligand_Energy>
-1.11412217928429

> <r_psp_Ligand_Coulomb>
-20.4330830977104

> <r_psp_Ligand_Covalent>
24.3941543041258

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.72162614784167

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-13.9865383814137

> <r_psp_Ligand_vdW>
10.6329711435557

> <r_psp_Complex_Energy>
-34137.7604718405

> <r_psp_Complex_Coulomb>
-26485.8649487546

> <r_psp_Complex_Covalent>
4422.74407348297

> <r_psp_Complex_Hbond>
-550.336033470732

> <r_psp_Complex_Lipo>
-2177.26077927935

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5194.0405954079

> <r_psp_Complex_vdW>
-4056.74965442327

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-54.3813420366569

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-7.33968507876853

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.238428387550698

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.7443239934678

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
26.7399069631128

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.7986106718649

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.65581235709658

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.48371853564488

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.81192873310221

> <r_i_glide_lipo>
-4.95733357918888

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.01333108055222

> <r_i_glide_erotb>
0.970278418171002

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1445

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   342.437

> <r_qp_dipole>
     5.715

> <r_qp_SASA>
   632.217

> <r_qp_FOSA>
   396.801

> <r_qp_FISA>
    63.841

> <r_qp_PISA>
   171.574

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1148.152

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.250

> <r_qp_dip^2/V>
   0.0284501

> <r_qp_ACxDN^.5/SA>
   0.0117438

> <r_qp_glob>
   0.8387485

> <r_qp_QPpolrz>
    37.581

> <r_qp_QPlogPC16>
    11.000

> <r_qp_QPlogPoct>
    18.011

> <r_qp_QPlogPw>
     9.619

> <r_qp_QPlogPo/w>
     3.909

> <r_qp_QPlogS>
    -4.843

> <r_qp_CIQPlogS>
    -4.346

> <r_qp_QPlogHERG>
    -4.959

> <r_qp_QPPCaco>
  2457.487

> <r_qp_QPlogBB>
    -0.403

> <r_qp_QPPMDCK>
  1307.449

> <r_qp_QPlogKp>
    -1.516

> <r_qp_IP(eV)>
     8.293

> <r_qp_EA(eV)>
     0.414

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.432

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    66.201

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.150046554385107

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,96093379
                    3D
 Structure written by MMmdl.
 51 54  0  0  1  0            999 V2000
   -3.3301    1.5715    0.1843 C   0  0  0  0  0  0
   -2.2173    0.7273    0.1005 C   0  0  0  0  0  0
   -0.8775    1.2151    0.0500 C   0  0  0  0  0  0
   -0.6858    2.6111    0.0904 C   0  0  0  0  0  0
   -1.7917    3.4544    0.1749 C   0  0  0  0  0  0
   -3.0840    2.9427    0.2201 C   0  0  0  0  0  0
   -0.0108    0.0562   -0.0367 C   0  0  0  0  0  0
   -0.8321   -1.0772   -0.0212 C   0  0  0  0  0  0
   -2.1398   -0.6437    0.0490 N   0  0  0  0  0  0
   -0.4539   -2.4783   -0.1010 C   0  0  0  0  0  0
   -1.4690   -3.3563    0.0426 N   0  0  0  0  0  0
    0.7137   -2.8145   -0.3052 O   0  0  0  0  0  0
   -1.3541   -4.8166    0.0024 C   0  0  0  0  0  0
   -0.8102   -5.4291   -1.3177 C   0  0  0  0  0  0
   -0.7747   -6.9701   -1.3098 C   0  0  0  0  0  0
   -0.0663   -7.5300   -0.0652 C   0  0  0  0  0  0
   -0.7072   -7.0003    1.2281 C   0  0  0  0  0  0
   -0.7475   -5.4600    1.2754 C   0  0  0  0  0  0
   -4.3390    1.1873    0.2208 H   0  0  0  0  0  0
    0.3001    3.0460    0.0586 H   0  0  0  0  0  0
   -1.6435    4.5240    0.2057 H   0  0  0  0  0  0
   -3.9179    3.6265    0.2852 H   0  0  0  0  0  0
   -2.9145   -1.2908    0.0584 H   0  0  0  0  0  0
   -2.2903   -3.0101    0.5157 H   0  0  0  0  0  0
   -2.3992   -5.1312    0.0110 H   0  0  0  0  0  0
   -1.4032   -5.0845   -2.1661 H   0  0  0  0  0  0
    0.2102   -5.0835   -1.4863 H   0  0  0  0  0  0
   -1.7946   -7.3558   -1.3488 H   0  0  0  0  0  0
   -0.2804   -7.3330   -2.2119 H   0  0  0  0  0  0
   -0.1010   -8.6201   -0.0775 H   0  0  0  0  0  0
    0.9899   -7.2576   -0.0903 H   0  0  0  0  0  0
   -1.7230   -7.3899    1.3123 H   0  0  0  0  0  0
   -0.1650   -7.3822    2.0940 H   0  0  0  0  0  0
    0.2763   -5.1031    1.3978 H   0  0  0  0  0  0
   -1.3004   -5.1408    2.1601 H   0  0  0  0  0  0
    1.3649    0.0929   -0.1137 N   0  0  0  0  0  0
    2.2409    1.2525   -0.1654 C   0  0  0  0  0  0
    3.7262    0.8761   -0.3073 C   0  0  2  0  0  0
    4.1305    0.0949    0.6983 F   0  0  0  0  0  0
    4.6077    2.1300   -0.4772 C   0  0  0  0  0  0
    5.1284    2.8682    0.7313 C   0  0  0  0  0  0
    6.0806    2.0817   -0.1516 C   0  0  0  0  0  0
    1.8819   -0.7753   -0.1369 H   0  0  0  0  0  0
    1.9440    1.8730   -1.0119 H   0  0  0  0  0  0
    2.1054    1.8368    0.7453 H   0  0  0  0  0  0
    3.8483    0.2610   -1.2001 H   0  0  0  0  0  0
    4.3105    2.7272   -1.3404 H   0  0  0  0  0  0
    5.1511    3.9576    0.6993 H   0  0  0  0  0  0
    4.8832    2.4881    1.7233 H   0  0  0  0  0  0
    6.5081    1.1515    0.2237 H   0  0  0  0  0  0
    6.7706    2.6215   -0.8006 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 46  1  0  0  0
 40 42  1  0  0  0
 40 41  1  0  0  0
 40 47  1  0  0  0
 41 42  1  0  0  0
 41 48  1  0  0  0
 41 49  1  0  0  0
 42 50  1  0  0  0
 42 51  1  0  0  0
M  END
> <s_m_entry_id>
7959

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34086.6288854587

> <r_psp_Prime_Solv_GB>
-5186.28238862837

> <r_psp_Prime_Coulomb>
-26443.0972407171

> <r_psp_Prime_vdW>
-4053.43071699429

> <r_psp_Prime_Covalent>
4420.52654909539

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.97902891234

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.11352531448

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.103238310318

> <r_psp_Prime_Bond_SGB>
49965.2015483982

> <r_psp_Prime_Angle_Covalent>
2224.56260323554

> <r_psp_Prime_Angle_SGB>
-21642.5060139974

> <r_psp_Prime_Torsion_Covalent>
1728.86070754954

> <r_psp_Prime_NB14_LJ>
4240.29967984894

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25595.8924242616

> <r_psp_Prime_NB14_SGB>
-15628.1198309161

> <r_psp_Prime_NBShort_LJ>
-7878.58717985745

> <r_psp_Prime_NBShort_Lipo>
-2177.97902891234

> <r_psp_Prime_NBShort_Elec>
-53055.5038155729

> <r_psp_Prime_NBShort_SGB>
18020.977506617

> <r_psp_Prime_NBLong_LJ>
-415.143216985783

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.51415059427

> <r_psp_Prime_NBLong_SGB>
-1162.46509981661

> <r_psp_Prime_Self_SGB>
-34739.3704989134

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
883

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIMl0xW0NIMl1bQ0hdMVtDQEBIXShGKVtDSDJdW05IXWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
38.168381

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,96093379-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
398

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.78844130146231

> <r_i_glide_ligand_efficiency>
-0.311537652058493

> <r_i_glide_ligand_efficiency_sa>
-0.910941619762818

> <r_i_glide_ligand_efficiency_ln>
-1.84609398919809

> <r_i_glide_gscore>
-7.78844130146231

> <r_i_glide_evdw>
-39.0487442016602

> <r_i_glide_ecoul>
-0.668294310569763

> <r_i_glide_energy>
-39.7170385122299

> <r_i_glide_einternal>
3.60844373703003

> <r_i_glide_emodel>
-55.6889553062527

> <i_i_glide_confnum>
115

> <i_i_glide_posenum>
195

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
96093379

> <s_rge_R1_s_m_title>
96093379

> <s_rge_R1_s_m_entry_id>
16254

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.176

> <s_rge_R1_s_m_smiles>
[*]NC[C@H](F)C1CC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
108

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
176

> <r_rge_R1_r_sd_MW>
103.138

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.02

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.6019

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NC[C@H](F)C1CC1

> <i_rge_R1_i_sd_canvasUID>
122

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NC[C@H](F)C1CC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
abdd6097de77b85cd6ab8ebcd9bc4f2ec06b3dc279ca3bf74b440e21

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-39.0596454451588

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.23745857450922

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.85405267182159

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0159202312994466

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.3487315420439

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
29.0654286220124

> <r_psp_MMGBSA_dG_Bind_vdW>
-42.377016391039

> <r_psp_Lig_Strain_Energy>
7.8832464978929

> <r_psp_Lig_Strain_Coulomb>
-0.46021685504089

> <r_psp_Lig_Strain_Covalent>
4.8542535399346

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.118906529386437

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.00853456043849121

> <r_psp_Lig_Strain_vdW>
3.59958178194717

> <r_psp_Ligand_Energy>
47.6818007202438

> <r_psp_Ligand_Coulomb>
21.0560318004578

> <r_psp_Ligand_Covalent>
25.2659706021602

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.10566503281736

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-8.79603688779169

> <r_psp_Ligand_vdW>
12.2615002382349

> <r_psp_Complex_Energy>
-34086.6288854587

> <r_psp_Complex_Coulomb>
-26443.0972407171

> <r_psp_Complex_Covalent>
4420.52654909539

> <r_psp_Complex_Hbond>
-550.11352531448

> <r_psp_Complex_Lipo>
-2177.97902891234

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5186.28238862837

> <r_psp_Complex_vdW>
-4053.43071699429

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-46.9428919429993

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.77724171950831

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0159202312992193

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.2298250126523

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
29.0568940615758

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-45.9765981729906

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.56238581780635

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.34357872670953

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.25830649362121

> <r_i_glide_lipo>
-4.43461554288208

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.26638440390309

> <r_i_glide_erotb>
0.965240001991327

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2064

> <s_rge_R1_s_st_Chirality_1>
3_R_4_2_5_12

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   343.443

> <r_qp_dipole>
     3.488

> <r_qp_SASA>
   679.255

> <r_qp_FOSA>
   422.187

> <r_qp_FISA>
    57.800

> <r_qp_PISA>
   172.774

> <r_qp_WPSA>
    26.494

> <r_qp_volume>
  1176.474

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0103435

> <r_qp_ACxDN^.5/SA>
   0.0052050

> <r_qp_glob>
   0.7934517

> <r_qp_QPpolrz>
    38.726

> <r_qp_QPlogPC16>
    11.079

> <r_qp_QPlogPoct>
    16.610

> <r_qp_QPlogPw>
     7.000

> <r_qp_QPlogPo/w>
     4.760

> <r_qp_QPlogS>
    -5.416

> <r_qp_CIQPlogS>
    -4.315

> <r_qp_QPlogHERG>
    -6.424

> <r_qp_QPPCaco>
   699.324

> <r_qp_QPlogBB>
     0.053

> <r_qp_QPPMDCK>
   519.371

> <r_qp_QPlogKp>
    -3.463

> <r_qp_IP(eV)>
     7.403

> <r_qp_EA(eV)>
     0.221

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.966

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
    26.494

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    59.273

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000453755830979854

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,96093622
                    3D
 Structure written by MMmdl.
 54 57  0  0  1  0            999 V2000
   -3.4612   -1.1847    0.1166 C   0  0  0  0  0  0
   -2.2653   -0.4585    0.1268 C   0  0  0  0  0  0
   -0.9888   -1.0786    0.0041 C   0  0  0  0  0  0
   -0.9388   -2.4799   -0.1161 C   0  0  0  0  0  0
   -2.1279   -3.2063   -0.1286 C   0  0  0  0  0  0
   -3.3601   -2.5691   -0.0169 C   0  0  0  0  0  0
    0.0023   -0.0302    0.0614 C   0  0  0  0  0  0
   -0.6900    1.1841    0.1754 C   0  0  0  0  0  0
   -2.0328    0.8906    0.2580 N   0  0  0  0  0  0
   -0.2129    2.5385    0.3313 C   0  0  0  0  0  0
    0.9982    2.7698   -0.2059 N   0  0  0  0  0  0
   -0.9019    3.4060    0.8727 O   0  0  0  0  0  0
    1.7098    4.0493   -0.1995 C   0  0  0  0  0  0
    2.1850    4.5290    1.1986 C   0  0  0  0  0  0
    2.9772    5.8503    1.1641 C   0  0  0  0  0  0
    4.1226    5.8174    0.1396 C   0  0  0  0  0  0
    3.6052    5.4532   -1.2613 C   0  0  0  0  0  0
    2.8269    4.1230   -1.2689 C   0  0  0  0  0  0
   -4.4241   -0.7041    0.2105 H   0  0  0  0  0  0
    0.0061   -2.9962   -0.1935 H   0  0  0  0  0  0
   -2.0928   -4.2818   -0.2230 H   0  0  0  0  0  0
   -4.2619   -3.1636   -0.0287 H   0  0  0  0  0  0
   -2.7255    1.6150    0.3820 H   0  0  0  0  0  0
    1.5228    1.9746   -0.5413 H   0  0  0  0  0  0
    0.9839    4.7986   -0.5257 H   0  0  0  0  0  0
    1.3358    4.6432    1.8733 H   0  0  0  0  0  0
    2.8304    3.7646    1.6326 H   0  0  0  0  0  0
    2.2989    6.6700    0.9219 H   0  0  0  0  0  0
    3.3736    6.0697    2.1562 H   0  0  0  0  0  0
    4.6231    6.7861    0.1110 H   0  0  0  0  0  0
    4.8757    5.0929    0.4538 H   0  0  0  0  0  0
    2.9576    6.2520   -1.6260 H   0  0  0  0  0  0
    4.4398    5.3977   -1.9614 H   0  0  0  0  0  0
    3.5432    3.3197   -1.0898 H   0  0  0  0  0  0
    2.4088    3.9558   -2.2627 H   0  0  0  0  0  0
    4.1389    1.1327    2.3971 C   0  0  0  0  0  0
    3.4777    0.6468    1.0951 C   0  0  0  0  0  0
    2.2090   -0.2491    1.2243 C   0  0  0  0  0  0
    1.5646   -0.4566    2.5949 C   0  0  0  0  0  0
    2.3818   -1.5588    1.9750 C   0  0  0  0  0  0
    1.3584   -0.2875    0.0248 N   0  0  0  0  0  0
    1.9612   -0.8733   -1.1697 C   0  0  0  0  0  0
    5.0236    1.7312    2.1777 H   0  0  0  0  0  0
    4.4556    0.2992    3.0242 H   0  0  0  0  0  0
    3.4621    1.7588    2.9787 H   0  0  0  0  0  0
    3.2414    1.5268    0.5004 H   0  0  0  0  0  0
    4.2307    0.1094    0.5183 H   0  0  0  0  0  0
    1.9604    0.0443    3.4771 H   0  0  0  0  0  0
    0.4870   -0.6030    2.6726 H   0  0  0  0  0  0
    1.8630   -2.4484    1.6169 H   0  0  0  0  0  0
    3.3512   -1.7979    2.4126 H   0  0  0  0  0  0
    1.7611   -0.2622   -2.0506 H   0  0  0  0  0  0
    1.6555   -1.9094   -1.3116 H   0  0  0  0  0  0
    3.0468   -0.9036   -1.0829 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
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 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 46  1  0  0  0
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 38 40  1  0  0  0
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 39 40  1  0  0  0
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 41 42  1  0  0  0
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 42 54  1  0  0  0
M  END
> <s_m_entry_id>
7705

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34079.8441179466

> <r_psp_Prime_Solv_GB>
-5194.04695723249

> <r_psp_Prime_Coulomb>
-26474.6765777055

> <r_psp_Prime_vdW>
-4027.86973788153

> <r_psp_Prime_Covalent>
4448.24631831697

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2182.74942782507

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.109916390916

> <r_psp_Prime_Packing>
-58.2299276677313

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.03659343298

> <r_psp_Prime_Bond_SGB>
49959.9757200663

> <r_psp_Prime_Angle_Covalent>
2238.72223661943

> <r_psp_Prime_Angle_SGB>
-21652.244018466

> <r_psp_Prime_Torsion_Covalent>
1741.48748826456

> <r_psp_Prime_NB14_LJ>
4241.84039534092

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25556.6927305883

> <r_psp_Prime_NB14_SGB>
-15619.2872614983

> <r_psp_Prime_NBShort_LJ>
-7854.37004337021

> <r_psp_Prime_NBShort_Lipo>
-2182.74942782507

> <r_psp_Prime_NBShort_Elec>
-53044.8234985947

> <r_psp_Prime_NBShort_SGB>
18015.2705004295

> <r_psp_Prime_NBLong_LJ>
-415.340089852239

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1013.45419030082

> <r_psp_Prime_NBLong_SGB>
-1166.5933595944

> <r_psp_Prime_Self_SGB>
-34731.1685381696

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
629

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oW0NIM10pQzMoW0NIMl1bQ0gzXSlbQ0gyXVtDSDJdMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0122

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0122

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
44.43331

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,96093622-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
402

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-4.64589332456514

> <r_i_glide_ligand_efficiency>
-0.185835732982606

> <r_i_glide_ligand_efficiency_sa>
-0.543386979051897

> <r_i_glide_ligand_efficiency_ln>
-1.10121594411001

> <r_i_glide_gscore>
-4.64589332456514

> <r_i_glide_evdw>
-25.7528705596924

> <r_i_glide_ecoul>
2.16187930107117

> <r_i_glide_energy>
-23.5909912586212

> <r_i_glide_einternal>
19.6493911743164

> <r_i_glide_emodel>
-9.99862603105706

> <i_i_glide_confnum>
94

> <i_i_glide_posenum>
185

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
96093622

> <s_rge_R1_s_m_title>
96093622

> <s_rge_R1_s_m_entry_id>
16258

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.178

> <s_rge_R1_s_m_smiles>
[*]N(C)C1(CC)CC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
110

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
178

> <r_rge_R1_r_sd_MW>
99.1741

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
12.03

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.0026

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CCC1(CC1)NC

> <i_rge_R1_i_sd_canvasUID>
124

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CCC1(CC1)NC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
2b03f0a38861c52393cdbd8b84c291dfc924d1217d0e6493e88d3b76

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-4.89865981016192

> <r_psp_MMGBSA_dG_Bind_Coulomb>
4.1583237411578

> <r_psp_MMGBSA_dG_Bind_Covalent>
17.2528612380238

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0123113077348762

> <r_psp_MMGBSA_dG_Bind_Lipo>
-28.0921852985302

> <r_psp_MMGBSA_dG_Bind_Packing>
-2.38528524052237

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
18.3623187467119

> <r_psp_MMGBSA_dG_Bind_vdW>
-14.1823816891824

> <r_psp_Lig_Strain_Energy>
32.5532263310233

> <r_psp_Lig_Strain_Coulomb>
1.8865213414504

> <r_psp_Lig_Strain_Covalent>
17.2530621061372

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
1.30747171869545

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.251595483638525

> <r_psp_Lig_Strain_vdW>
12.3577666483788

> <r_psp_Ligand_Energy>
20.3055825973275

> <r_psp_Ligand_Coulomb>
-19.9190875036785

> <r_psp_Ligand_Covalent>
40.5869312575355

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-4.13261018906056

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-5.85749561660927

> <r_psp_Ligand_vdW>
9.62784464914027

> <r_psp_Complex_Energy>
-34079.8441179466

> <r_psp_Complex_Coulomb>
-26474.6765777055

> <r_psp_Complex_Covalent>
4448.24631831697

> <r_psp_Complex_Hbond>
-550.109916390916

> <r_psp_Complex_Lipo>
-2182.74942782507

> <r_psp_Complex_Packing>
-58.2299276677313

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5194.04695723249

> <r_psp_Complex_vdW>
-4027.86973788153

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-37.4518861411343

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
2.27180239966401

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0123113077346488

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-29.3996570172208

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-2.38528524052242

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
18.6139142303518

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-26.5401483375658

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-0.195946392406477

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-0.293919588609715

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-1.16112917599677

> <r_i_glide_lipo>
-4.19114245366992

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-0.312487894256721

> <r_i_glide_erotb>
0.821098656185444

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2476

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   339.480

> <r_qp_dipole>
     3.552

> <r_qp_SASA>
   606.247

> <r_qp_FOSA>
   393.364

> <r_qp_FISA>
    58.245

> <r_qp_PISA>
   154.638

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1140.280

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0110643

> <r_qp_ACxDN^.5/SA>
   0.0081646

> <r_qp_glob>
   0.8706762

> <r_qp_QPpolrz>
    37.746

> <r_qp_QPlogPC16>
    10.822

> <r_qp_QPlogPoct>
    16.976

> <r_qp_QPlogPw>
     7.900

> <r_qp_QPlogPo/w>
     4.043

> <r_qp_QPlogS>
    -3.852

> <r_qp_CIQPlogS>
    -3.872

> <r_qp_QPlogHERG>
    -5.088

> <r_qp_QPPCaco>
   692.573

> <r_qp_QPlogBB>
     0.148

> <r_qp_QPPMDCK>
   367.953

> <r_qp_QPlogKp>
    -3.631

> <r_qp_IP(eV)>
     8.092

> <r_qp_EA(eV)>
     0.399

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.764

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    48.107

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0111597167171521

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,96093646
                    3D
 Structure written by MMmdl.
 49 52  0  0  1  0            999 V2000
   -3.2700    1.6359    0.2159 C   0  0  0  0  0  0
   -2.2256    0.7066    0.1568 C   0  0  0  0  0  0
   -0.8623    1.0908    0.0159 C   0  0  0  0  0  0
   -0.5621    2.4621   -0.0629 C   0  0  0  0  0  0
   -1.5989    3.3917   -0.0068 C   0  0  0  0  0  0
   -2.9227    2.9839    0.1293 C   0  0  0  0  0  0
   -0.0673   -0.1113   -0.0119 C   0  0  0  0  0  0
   -0.9613   -1.1841    0.1063 C   0  0  0  0  0  0
   -2.2352   -0.6655    0.2170 N   0  0  0  0  0  0
   -0.6696   -2.6044    0.1644 C   0  0  0  0  0  0
   -1.7424   -3.4160    0.0610 N   0  0  0  0  0  0
    0.4817   -3.0192    0.3054 O   0  0  0  0  0  0
   -1.7131   -4.8802    0.0694 C   0  0  0  0  0  0
   -3.0849   -5.5094    0.4144 C   0  0  0  0  0  0
   -3.0803   -7.0506    0.4042 C   0  0  0  0  0  0
   -2.4973   -7.6213   -0.8985 C   0  0  0  0  0  0
   -1.0873   -7.0701   -1.1643 C   0  0  0  0  0  0
   -1.0530   -5.5290   -1.1771 C   0  0  0  0  0  0
   -4.3012    1.3332    0.3239 H   0  0  0  0  0  0
    0.4582    2.8000   -0.1658 H   0  0  0  0  0  0
   -1.3715    4.4459   -0.0688 H   0  0  0  0  0  0
   -3.7009    3.7320    0.1705 H   0  0  0  0  0  0
   -3.0446   -1.2589    0.3259 H   0  0  0  0  0  0
   -2.6378   -2.9979   -0.1429 H   0  0  0  0  0  0
   -1.0745   -5.1646    0.9100 H   0  0  0  0  0  0
   -3.4276   -5.1576    1.3888 H   0  0  0  0  0  0
   -3.8203   -5.1747   -0.3193 H   0  0  0  0  0  0
   -2.4970   -7.4154    1.2511 H   0  0  0  0  0  0
   -4.0941   -7.4248    0.5519 H   0  0  0  0  0  0
   -2.4673   -8.7104   -0.8468 H   0  0  0  0  0  0
   -3.1529   -7.3727   -1.7345 H   0  0  0  0  0  0
   -0.4057   -7.4378   -0.3956 H   0  0  0  0  0  0
   -0.7105   -7.4567   -2.1120 H   0  0  0  0  0  0
   -1.5788   -5.1885   -2.0707 H   0  0  0  0  0  0
   -0.0179   -5.1997   -1.2770 H   0  0  0  0  0  0
    1.4916   -0.3714   -3.9613 C   0  0  0  0  0  0
    0.1843   -0.0326   -3.2931 C   0  0  0  0  0  0
    1.4915    0.2441   -2.5783 C   0  0  0  0  0  0
    1.9263    1.6505   -2.4797 C   0  0  0  0  0  0
    2.2680    2.7538   -2.4031 N   0  0  0  0  0  0
    1.8696   -0.6259   -1.4691 N   0  0  0  0  0  0
    1.4469   -0.1445   -0.1575 C   0  0  0  0  0  0
    1.8150    0.2340   -4.8086 H   0  0  0  0  0  0
    1.7550   -1.4234   -4.0774 H   0  0  0  0  0  0
   -0.3950    0.8110   -3.6692 H   0  0  0  0  0  0
   -0.4487   -0.8505   -2.9474 H   0  0  0  0  0  0
    2.8685   -0.7741   -1.4735 H   0  0  0  0  0  0
    1.8901    0.8332    0.0330 H   0  0  0  0  0  0
    1.8779   -0.8113    0.5893 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 38  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 45  1  0  0  0
 37 46  1  0  0  0
 38 39  1  0  0  0
 38 41  1  0  0  0
 39 40  3  0  0  0
 41 42  1  0  0  0
 41 47  1  0  0  0
 42 48  1  0  0  0
 42 49  1  0  0  0
M  END
> <s_m_entry_id>
7226

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34099.9401217509

> <r_psp_Prime_Solv_GB>
-5186.96789263199

> <r_psp_Prime_Coulomb>
-26456.3532825623

> <r_psp_Prime_vdW>
-4066.52955275848

> <r_psp_Prime_Covalent>
4429.65111314809

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.36876786117

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.119205097468

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.466936783398

> <r_psp_Prime_Bond_SGB>
49983.7108586773

> <r_psp_Prime_Angle_Covalent>
2225.09206521203

> <r_psp_Prime_Angle_SGB>
-21651.3527221649

> <r_psp_Prime_Torsion_Covalent>
1737.09211115266

> <r_psp_Prime_NB14_LJ>
4236.6695950775

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25594.4657014412

> <r_psp_Prime_NB14_SGB>
-15630.8323292228

> <r_psp_Prime_NBShort_LJ>
-7888.25551361483

> <r_psp_Prime_NBShort_Lipo>
-2173.36876786117

> <r_psp_Prime_NBShort_Elec>
-53069.5917283

> <r_psp_Prime_NBShort_SGB>
18027.9319076904

> <r_psp_Prime_NBLong_LJ>
-414.943634221158

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.77274429655

> <r_psp_Prime_NBLong_SGB>
-1164.75579431393

> <r_psp_Prime_Self_SGB>
-34751.6698132981

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
150

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW05IXUMzKEMjTilbQ0gyXVtDSDJdMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0005

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0005

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
39.351211

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,96093646-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
405

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.37446018441795

> <r_i_glide_ligand_efficiency>
-0.334978407376718

> <r_i_glide_ligand_efficiency_sa>
-0.979482804036875

> <r_i_glide_ligand_efficiency_ln>
-1.98499802602737

> <r_i_glide_gscore>
-8.37446018441795

> <r_i_glide_evdw>
-43.6262397766113

> <r_i_glide_ecoul>
-0.910516679286957

> <r_i_glide_energy>
-44.5367564558983

> <r_i_glide_einternal>
7.91358757019043

> <r_i_glide_emodel>
-63.8334593789562

> <i_i_glide_confnum>
53

> <i_i_glide_posenum>
399

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
96093646

> <s_rge_R1_s_m_title>
96093646

> <s_rge_R1_s_m_entry_id>
16261

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.179

> <s_rge_R1_s_m_smiles>
[*]CNC1(C#N)CC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
111

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
179

> <r_rge_R1_r_sd_MW>
96.1304

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
35.82

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.0741

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
C1CC1(C#N)NC

> <i_rge_R1_i_sd_canvasUID>
125

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
C1CC1(C#N)NC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
cea8100693bbc219119adcea10e6cdb67c27de01ef9a8708a2585933

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-43.6252700079931

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.31358713105146

> <r_psp_MMGBSA_dG_Bind_Covalent>
8.56036763694101

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0216000142867188

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.7216799341986

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
29.7441551322472

> <r_psp_MMGBSA_dG_Bind_vdW>
-53.8729256975539

> <r_psp_Lig_Strain_Energy>
7.68138443269615

> <r_psp_Lig_Strain_Coulomb>
-0.581888201113912

> <r_psp_Lig_Strain_Covalent>
8.56056850505558

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0394975380614262

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.324329909708922

> <r_psp_Lig_Strain_vdW>
-0.0124634995980752

> <r_psp_Ligand_Energy>
38.9361889909313

> <r_psp_Ligand_Coulomb>
8.87611851176522

> <r_psp_Ligand_Covalent>
30.6842196897417

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.12245558949042

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.1602674016442

> <r_psp_Ligand_vdW>
10.6585737805591

> <r_psp_Complex_Energy>
-34099.9401217509

> <r_psp_Complex_Coulomb>
-26456.3532825623

> <r_psp_Complex_Covalent>
4429.65111314809

> <r_psp_Complex_Hbond>
-550.119205097468

> <r_psp_Complex_Lipo>
-2173.36876786117

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5186.96789263199

> <r_psp_Complex_vdW>
-4066.52955275848

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-51.306654440632

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.73169892997612

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.00020086811400688

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0216000142864914

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.761177472255

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
30.0684850419584

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-53.8604621979603

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.74501080031972

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.61751620047959

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.3404963357403

> <r_i_glide_lipo>
-4.70209162603126

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.35564551324338

> <r_i_glide_erotb>
1.0011664455803

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1277

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   336.436

> <r_qp_dipole>
     8.536

> <r_qp_SASA>
   617.320

> <r_qp_FOSA>
   360.994

> <r_qp_FISA>
   109.899

> <r_qp_PISA>
   146.427

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1131.560

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0643880

> <r_qp_ACxDN^.5/SA>
   0.0140288

> <r_qp_glob>
   0.8506941

> <r_qp_QPpolrz>
    36.677

> <r_qp_QPlogPC16>
    11.235

> <r_qp_QPlogPoct>
    19.732

> <r_qp_QPlogPw>
    10.944

> <r_qp_QPlogPo/w>
     2.849

> <r_qp_QPlogS>
    -4.299

> <r_qp_CIQPlogS>
    -4.180

> <r_qp_QPlogHERG>
    -5.372

> <r_qp_QPPCaco>
   224.197

> <r_qp_QPlogBB>
    -0.412

> <r_qp_QPPMDCK>
   108.727

> <r_qp_QPlogKp>
    -4.516

> <r_qp_IP(eV)>
     8.493

> <r_qp_EA(eV)>
     0.493

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.365

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    85.698

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    85.990

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000515966275193065

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,96093646
                    3D
 Structure written by MMmdl.
 49 52  0  0  1  0            999 V2000
   -3.2692   -1.4256   -0.0018 C   0  0  0  0  0  0
   -2.1467   -0.5900   -0.0118 C   0  0  0  0  0  0
   -0.8152   -1.0959   -0.0312 C   0  0  0  0  0  0
   -0.6300   -2.4905   -0.0307 C   0  0  0  0  0  0
   -1.7460   -3.3249   -0.0213 C   0  0  0  0  0  0
   -3.0353   -2.8006   -0.0080 C   0  0  0  0  0  0
    0.0706    0.0419   -0.0394 C   0  0  0  0  0  0
   -0.7300    1.1939   -0.0154 C   0  0  0  0  0  0
   -2.0444    0.7825    0.0017 N   0  0  0  0  0  0
   -0.3775    2.5993    0.0358 C   0  0  0  0  0  0
    0.9398    2.8541   -0.0693 N   0  0  0  0  0  0
   -1.2350    3.4754    0.1673 O   0  0  0  0  0  0
    1.5818    4.1641    0.0230 C   0  0  0  0  0  0
    1.5404    4.8066    1.4352 C   0  0  0  0  0  0
    2.2862    6.1523    1.5257 C   0  0  0  0  0  0
    3.7157    6.0654    0.9676 C   0  0  0  0  0  0
    3.7180    5.5347   -0.4750 C   0  0  0  0  0  0
    3.0008    4.1760   -0.5952 C   0  0  0  0  0  0
   -4.2753   -1.0326    0.0135 H   0  0  0  0  0  0
    0.3618   -2.9172   -0.0347 H   0  0  0  0  0  0
   -1.6092   -4.3965   -0.0228 H   0  0  0  0  0  0
   -3.8770   -3.4777    0.0008 H   0  0  0  0  0  0
   -2.8057    1.4458    0.0283 H   0  0  0  0  0  0
    1.5658    2.0631   -0.1149 H   0  0  0  0  0  0
    1.0037    4.8357   -0.6169 H   0  0  0  0  0  0
    0.5088    4.9492    1.7598 H   0  0  0  0  0  0
    2.0019    4.1195    2.1464 H   0  0  0  0  0  0
    1.7287    6.9109    0.9743 H   0  0  0  0  0  0
    2.3130    6.4908    2.5622 H   0  0  0  0  0  0
    4.1898    7.0469    1.0039 H   0  0  0  0  0  0
    4.3174    5.4109    1.6004 H   0  0  0  0  0  0
    3.2299    6.2595   -1.1283 H   0  0  0  0  0  0
    4.7434    5.4455   -0.8360 H   0  0  0  0  0  0
    3.6134    3.4312   -0.0838 H   0  0  0  0  0  0
    2.9576    3.8822   -1.6452 H   0  0  0  0  0  0
    2.9985   -1.3459    1.5708 C   0  0  0  0  0  0
    3.7065   -0.0390    1.2765 C   0  0  0  0  0  0
    2.1909   -0.1104    1.2276 C   0  0  0  0  0  0
    1.5030    0.5473    2.3578 C   0  0  0  0  0  0
    0.9649    1.0635    3.2431 N   0  0  0  0  0  0
    1.4458   -0.0748   -0.0488 N   0  0  0  0  0  0
    2.0571   -0.6451   -1.2500 C   0  0  0  0  0  0
    2.9848   -1.7127    2.5977 H   0  0  0  0  0  0
    3.0841   -2.1566    0.8468 H   0  0  0  0  0  0
    4.1726    0.4923    2.1069 H   0  0  0  0  0  0
    4.3002    0.0485    0.3686 H   0  0  0  0  0  0
    1.7032   -0.1405   -2.1500 H   0  0  0  0  0  0
    1.9092   -1.7237   -1.3029 H   0  0  0  0  0  0
    3.1342   -0.5043   -1.2559 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 38  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 45  1  0  0  0
 37 46  1  0  0  0
 38 39  1  0  0  0
 38 41  1  0  0  0
 39 40  3  0  0  0
 41 42  1  0  0  0
 42 47  1  0  0  0
 42 48  1  0  0  0
 42 49  1  0  0  0
M  END
> <s_m_entry_id>
7255

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34100.0796460825

> <r_psp_Prime_Solv_GB>
-5194.9966574642

> <r_psp_Prime_Coulomb>
-26453.2795658408

> <r_psp_Prime_vdW>
-4055.2672346392

> <r_psp_Prime_Covalent>
4426.00542405489

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.98995028863

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.299127917002

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.018787488559

> <r_psp_Prime_Bond_SGB>
49971.8929308299

> <r_psp_Prime_Angle_Covalent>
2223.39395897773

> <r_psp_Prime_Angle_SGB>
-21646.2572524559

> <r_psp_Prime_Torsion_Covalent>
1734.5926775886

> <r_psp_Prime_NB14_LJ>
4237.32252304642

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25595.986888928

> <r_psp_Prime_NB14_SGB>
-15635.4332374548

> <r_psp_Prime_NBShort_LJ>
-7877.51834597016

> <r_psp_Prime_NBShort_Lipo>
-2175.98995028863

> <r_psp_Prime_NBShort_Elec>
-53068.2873653045

> <r_psp_Prime_NBShort_SGB>
18025.3157721818

> <r_psp_Prime_NBLong_LJ>
-415.071411715453

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.02091053569

> <r_psp_Prime_NBLong_SGB>
-1168.07513357379

> <r_psp_Prime_Self_SGB>
-34742.4397369914

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
179

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oW0NIM10pQzMoQyNOKVtDSDJdW0NIMl0zKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
44.717628

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,96093646-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
404

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.30375135618999

> <r_i_glide_ligand_efficiency>
-0.3321500542476

> <r_i_glide_ligand_efficiency_sa>
-0.971212649326276

> <r_i_glide_ligand_efficiency_ln>
-1.96823791476475

> <r_i_glide_gscore>
-8.30375135618999

> <r_i_glide_evdw>
-42.0189819335938

> <r_i_glide_ecoul>
-1.0582674741745

> <r_i_glide_energy>
-43.0772494077682

> <r_i_glide_einternal>
6.50147676467896

> <r_i_glide_emodel>
-60.3438655071346

> <i_i_glide_confnum>
47

> <i_i_glide_posenum>
312

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
96093646

> <s_rge_R1_s_m_title>
96093646

> <s_rge_R1_s_m_entry_id>
16260

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.179

> <s_rge_R1_s_m_smiles>
[*]N(C)C1(C#N)CC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
111

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
179

> <r_rge_R1_r_sd_MW>
96.1304

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
35.82

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.0741

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
C1CC1(C#N)NC

> <i_rge_R1_i_sd_canvasUID>
125

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
C1CC1(C#N)NC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
edf5be30c7d41bed9c72d029550f4a3988b7be3ee7efe5ebce1e4e52

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-45.1864879786808

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.8497645888383

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.04454248899401

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.2015228338214

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.7147044216949

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
21.1440209330167

> <r_psp_MMGBSA_dG_Bind_vdW>
-42.6090595562514

> <r_psp_Lig_Strain_Energy>
8.6279281074013

> <r_psp_Lig_Strain_Coulomb>
0.600416899663493

> <r_psp_Lig_Strain_Covalent>
4.04474335710943

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.102956346755116

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.206130955241946

> <r_psp_Lig_Strain_vdW>
4.29185515262552

> <r_psp_Ligand_Energy>
40.3578826299597

> <r_psp_Ligand_Coulomb>
9.48601269101291

> <r_psp_Ligand_Covalent>
31.5543557444894

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.75061352945954

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.58889803462895

> <r_psp_Ligand_vdW>
10.6570257585458

> <r_psp_Complex_Energy>
-34100.0796460825

> <r_psp_Complex_Coulomb>
-26453.2795658408

> <r_psp_Complex_Covalent>
4426.00542405489

> <r_psp_Complex_Hbond>
-550.299127917002

> <r_psp_Complex_Lipo>
-2175.98995028863

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5194.9966574642

> <r_psp_Complex_vdW>
-4055.2672346392

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-53.814416086032

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.45018148854069

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.00020086811400688

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.201522833821173

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.6117480749344

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
21.3501518882604

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.9009147088814

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.80745951914723

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.71118927872085

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.7105517807205

> <r_i_glide_lipo>
-4.5815889839947

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.27781202078501

> <r_i_glide_erotb>
0.834305371316917

> <r_i_glide_esite>
-0.0189665049213399

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1387

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   336.436

> <r_qp_dipole>
     7.188

> <r_qp_SASA>
   596.701

> <r_qp_FOSA>
   341.059

> <r_qp_FISA>
   103.215

> <r_qp_PISA>
   152.426

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1109.035

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0465906

> <r_qp_ACxDN^.5/SA>
   0.0118503

> <r_qp_glob>
   0.8683711

> <r_qp_QPpolrz>
    36.475

> <r_qp_QPlogPC16>
    10.834

> <r_qp_QPlogPoct>
    18.027

> <r_qp_QPlogPw>
     9.645

> <r_qp_QPlogPo/w>
     2.958

> <r_qp_QPlogS>
    -4.255

> <r_qp_CIQPlogS>
    -4.270

> <r_qp_QPlogHERG>
    -5.115

> <r_qp_QPPCaco>
   259.424

> <r_qp_QPlogBB>
    -0.252

> <r_qp_QPPMDCK>
   127.304

> <r_qp_QPlogKp>
    -4.467

> <r_qp_IP(eV)>
     8.457

> <r_qp_EA(eV)>
     0.573

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.432

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    87.474

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    74.913

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000638287930282458

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,96093785
                    3D
 Structure written by MMmdl.
 54 57  0  0  1  0            999 V2000
   -3.4035   -1.4356    0.2679 C   0  0  0  0  0  0
   -2.2482   -0.6518    0.1757 C   0  0  0  0  0  0
   -0.9522   -1.2132   -0.0037 C   0  0  0  0  0  0
   -0.8373   -2.6128   -0.0866 C   0  0  0  0  0  0
   -1.9857   -3.3972    0.0037 C   0  0  0  0  0  0
   -3.2396   -2.8177    0.1762 C   0  0  0  0  0  0
   -0.0084   -0.1237   -0.0531 C   0  0  0  0  0  0
   -0.7522    1.0597    0.0854 C   0  0  0  0  0  0
   -2.0758    0.7105    0.2360 N   0  0  0  0  0  0
   -0.3299    2.4446    0.1747 C   0  0  0  0  0  0
    0.9472    2.6727   -0.1845 N   0  0  0  0  0  0
   -1.1039    3.3311    0.5435 O   0  0  0  0  0  0
    1.6431    3.9584   -0.1426 C   0  0  0  0  0  0
    1.9100    4.5066    1.2848 C   0  0  0  0  0  0
    2.7002    5.8298    1.3020 C   0  0  0  0  0  0
    3.9840    5.7531    0.4604 C   0  0  0  0  0  0
    3.6779    5.3172   -0.9815 C   0  0  0  0  0  0
    2.9071    3.9836   -1.0362 C   0  0  0  0  0  0
   -4.3820   -0.9993    0.4057 H   0  0  0  0  0  0
    0.1270   -3.0810   -0.2177 H   0  0  0  0  0  0
   -1.9019   -4.4723   -0.0600 H   0  0  0  0  0  0
   -4.1084   -3.4561    0.2425 H   0  0  0  0  0  0
   -2.7945    1.4069    0.3727 H   0  0  0  0  0  0
    1.5205    1.8704   -0.4043 H   0  0  0  0  0  0
    0.9713    4.6840   -0.6084 H   0  0  0  0  0  0
    0.9713    4.6472    1.8219 H   0  0  0  0  0  0
    2.4845    3.7657    1.8430 H   0  0  0  0  0  0
    2.0664    6.6326    0.9217 H   0  0  0  0  0  0
    2.9460    6.1002    2.3295 H   0  0  0  0  0  0
    4.4854    6.7216    0.4583 H   0  0  0  0  0  0
    4.6809    5.0485    0.9170 H   0  0  0  0  0  0
    3.0919    6.0931   -1.4770 H   0  0  0  0  0  0
    4.6062    5.2313   -1.5478 H   0  0  0  0  0  0
    3.5859    3.1941   -0.7085 H   0  0  0  0  0  0
    2.6421    3.7624   -2.0714 H   0  0  0  0  0  0
    3.5965   -2.7514   -0.3375 C   0  0  0  0  0  0
    3.2364   -1.2527   -0.3608 C   0  0  0  0  0  0
    4.4960   -0.3825   -0.5834 C   0  0  0  0  0  0
    2.2881   -0.8288    0.7680 C   0  0  1  0  0  0
    2.8288    0.1187    1.8555 C   0  0  0  0  0  0
    1.3587   -0.2422   -0.1972 N   0  0  0  0  0  0
    2.0803   -0.8968   -1.2909 C   0  0  0  0  0  0
    4.2800   -2.9780    0.4816 H   0  0  0  0  0  0
    4.0800   -3.0553   -1.2666 H   0  0  0  0  0  0
    2.7140   -3.3796   -0.2094 H   0  0  0  0  0  0
    4.2520    0.6784   -0.6527 H   0  0  0  0  0  0
    5.0020   -0.6553   -1.5101 H   0  0  0  0  0  0
    5.2113   -0.5050    0.2305 H   0  0  0  0  0  0
    1.8369   -1.6801    1.2825 H   0  0  0  0  0  0
    3.6324   -0.3535    2.4206 H   0  0  0  0  0  0
    2.0400    0.3831    2.5603 H   0  0  0  0  0  0
    3.2116    1.0504    1.4379 H   0  0  0  0  0  0
    2.3281   -0.2025   -2.0949 H   0  0  0  0  0  0
    1.5357   -1.7479   -1.7034 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 38 46  1  0  0  0
 38 47  1  0  0  0
 38 48  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 49  1  0  0  0
 40 50  1  0  0  0
 40 51  1  0  0  0
 40 52  1  0  0  0
 41 42  1  0  0  0
 42 53  1  0  0  0
 42 54  1  0  0  0
M  END
> <s_m_entry_id>
8017

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34121.749503877

> <r_psp_Prime_Solv_GB>
-5190.33533722929

> <r_psp_Prime_Coulomb>
-26474.3515933396

> <r_psp_Prime_vdW>
-4053.22977312471

> <r_psp_Prime_Covalent>
4421.87499556099

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.356273331

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.098988425767

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.349302058876

> <r_psp_Prime_Bond_SGB>
49965.3975058159

> <r_psp_Prime_Angle_Covalent>
2225.64722364603

> <r_psp_Prime_Angle_SGB>
-21652.3388862851

> <r_psp_Prime_Torsion_Covalent>
1728.87846985608

> <r_psp_Prime_NB14_LJ>
4242.1430262676

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25553.9933640029

> <r_psp_Prime_NB14_SGB>
-15620.3477621445

> <r_psp_Prime_NBShort_LJ>
-7880.16084962877

> <r_psp_Prime_NBShort_Lipo>
-2179.356273331

> <r_psp_Prime_NBShort_Elec>
-53045.4780279509

> <r_psp_Prime_NBShort_SGB>
18018.829543486

> <r_psp_Prime_NBLong_LJ>
-415.211949763538

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.13307060843

> <r_psp_Prime_NBLong_SGB>
-1164.53334565695

> <r_psp_Prime_Self_SGB>
-34737.3423924447

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
941

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oW0NIMl0zKVtDQEhdKFtDSDNdKUMzKFtDSDNdKVtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0162

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0162

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
28.213355

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,96093785-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
413

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.9328057542925

> <r_i_glide_ligand_efficiency>
-0.3573122301717

> <r_i_glide_ligand_efficiency_sa>
-1.04478729798143

> <r_i_glide_ligand_efficiency_ln>
-2.11734265835415

> <r_i_glide_gscore>
-8.9328057542925

> <r_i_glide_evdw>
-34.95849609375

> <r_i_glide_ecoul>
-0.647456288337708

> <r_i_glide_energy>
-35.6059523820877

> <r_i_glide_einternal>
1.98019993305206

> <r_i_glide_emodel>
-46.7044250839276

> <i_i_glide_confnum>
43

> <i_i_glide_posenum>
328

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
96093785

> <s_rge_R1_s_m_title>
96093785

> <s_rge_R1_s_m_entry_id>
16264

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.180

> <s_rge_R1_s_m_smiles>
[*]N(C1)[C@@H](C)C1(C)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
112

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
180

> <r_rge_R1_r_sd_MW>
99.1741

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
12.03

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.8945

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC1(C)[C@H](C)NC1

> <i_rge_R1_i_sd_canvasUID>
126

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC1(C)[C@H](C)NC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
01a5d292c4498057c6c607047d4cda8a2cea3d27c65535e29c161e45

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-39.192719833125

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.91987456563584

> <r_psp_MMGBSA_dG_Bind_Covalent>
8.72480722479122

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00138334258599571

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.9052192313279

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
24.6770862518442

> <r_psp_MMGBSA_dG_Bind_vdW>
-40.7681361701329

> <r_psp_Lig_Strain_Energy>
11.5444338693447

> <r_psp_Lig_Strain_Coulomb>
-0.541180747446308

> <r_psp_Lig_Strain_Covalent>
8.72500809290375

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0355367469050099

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.597511228025624

> <r_psp_Lig_Strain_vdW>
3.99365449881783

> <r_psp_Ligand_Energy>
12.6942566899531

> <r_psp_Ligand_Coulomb>
-10.5159048310099

> <r_psp_Ligand_Covalent>
22.743662514791

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.92642176219312

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-8.4606431185498

> <r_psp_Ligand_vdW>
10.8535638869149

> <r_psp_Complex_Energy>
-34121.749503877

> <r_psp_Complex_Coulomb>
-26474.3515933396

> <r_psp_Complex_Covalent>
4421.87499556099

> <r_psp_Complex_Hbond>
-550.098988425767

> <r_psp_Complex_Lipo>
-2179.356273331

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.33533722929

> <r_psp_Complex_vdW>
-4053.22977312471

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.7371537024228

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.37869381822748

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00138334258576833

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.8696824844178

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
25.2745974798718

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-44.7617906689557

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.567708793325

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.3515631899875

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.2898491114868

> <r_i_glide_lipo>
-5.53487549086884

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.20976594043386

> <r_i_glide_erotb>
0.656878924948355

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
384

> <s_rge_R1_s_st_Chirality_1>
4_S_6_2_5_14

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   339.480

> <r_qp_dipole>
     4.136

> <r_qp_SASA>
   619.303

> <r_qp_FOSA>
   402.615

> <r_qp_FISA>
    61.208

> <r_qp_PISA>
   155.480

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1146.890

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0149161

> <r_qp_ACxDN^.5/SA>
   0.0057089

> <r_qp_glob>
   0.8556117

> <r_qp_QPpolrz>
    39.945

> <r_qp_QPlogPC16>
    10.878

> <r_qp_QPlogPoct>
    17.325

> <r_qp_QPlogPw>
     7.634

> <r_qp_QPlogPo/w>
     4.972

> <r_qp_QPlogS>
    -6.086

> <r_qp_CIQPlogS>
    -5.282

> <r_qp_QPlogHERG>
    -4.610

> <r_qp_QPPCaco>
  2602.958

> <r_qp_QPlogBB>
    -0.114

> <r_qp_QPPMDCK>
  1391.300

> <r_qp_QPlogKp>
    -1.908

> <r_qp_IP(eV)>
     8.389

> <r_qp_EA(eV)>
     0.472

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     1.072

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    51.300

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00344459830548346

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,96198513
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.2943    1.7215   -0.2020 C   0  0  0  0  0  0
   -2.2358    0.8089   -0.1303 C   0  0  0  0  0  0
   -0.8708    1.2142   -0.1353 C   0  0  0  0  0  0
   -0.5844    2.5880   -0.2277 C   0  0  0  0  0  0
   -1.6354    3.5002   -0.3035 C   0  0  0  0  0  0
   -2.9600    3.0728   -0.2887 C   0  0  0  0  0  0
   -0.0659    0.0222   -0.0419 C   0  0  0  0  0  0
   -0.9482   -1.0673   -0.0136 C   0  0  0  0  0  0
   -2.2328   -0.5631   -0.0432 N   0  0  0  0  0  0
   -0.6607   -2.4807    0.1347 C   0  0  0  0  0  0
   -1.6443   -3.3055   -0.2788 N   0  0  0  0  0  0
    0.4161   -2.8764    0.5830 O   0  0  0  0  0  0
   -1.6075   -4.7690   -0.2468 C   0  0  0  0  0  0
   -1.6307   -5.3981    1.1721 C   0  0  0  0  0  0
   -1.6422   -6.9396    1.1641 C   0  0  0  0  0  0
   -2.7425   -7.5114    0.2555 C   0  0  0  0  0  0
   -2.6280   -6.9583   -1.1740 C   0  0  0  0  0  0
   -2.6347   -5.4174   -1.2063 C   0  0  0  0  0  0
   -4.3265    1.4035   -0.1938 H   0  0  0  0  0  0
    0.4365    2.9391   -0.2448 H   0  0  0  0  0  0
   -1.4191    4.5562   -0.3751 H   0  0  0  0  0  0
   -3.7496    3.8077   -0.3483 H   0  0  0  0  0  0
   -3.0419   -1.1654   -0.0009 H   0  0  0  0  0  0
   -2.5210   -2.8958   -0.5648 H   0  0  0  0  0  0
   -0.6386   -5.0541   -0.6651 H   0  0  0  0  0  0
   -0.7771   -5.0540    1.7573 H   0  0  0  0  0  0
   -2.5270   -5.0580    1.6931 H   0  0  0  0  0  0
   -0.6708   -7.3052    0.8275 H   0  0  0  0  0  0
   -1.7688   -7.3142    2.1806 H   0  0  0  0  0  0
   -2.6820   -8.6002    0.2382 H   0  0  0  0  0  0
   -3.7228   -7.2660    0.6669 H   0  0  0  0  0  0
   -1.7073   -7.3247   -1.6305 H   0  0  0  0  0  0
   -3.4433   -7.3444   -1.7871 H   0  0  0  0  0  0
   -3.6355   -5.0834   -0.9281 H   0  0  0  0  0  0
   -2.4615   -5.0789   -2.2290 H   0  0  0  0  0  0
    2.0478    1.6895    1.8939 C   0  0  0  0  0  0
    2.3199    0.7125    0.7707 C   0  0  0  0  0  0
    3.5686    0.2064    0.3581 C   0  0  0  0  0  0
    4.7901    0.5625    0.8641 O   0  0  0  0  0  0
    3.4615   -0.6775   -0.6055 N   0  0  0  0  0  0
    2.1512   -0.7906   -0.8103 N   0  0  0  0  0  0
    1.3943    0.0058    0.0053 C   0  0  0  0  0  0
    5.4916    0.0768    0.4248 H   0  0  0  0  0  0
    1.7718   -1.4273   -1.4962 H   0  0  0  0  0  0
    2.7812    1.5902    2.6944 H   0  0  0  0  0  0
    1.0752    1.5198    2.3563 H   0  0  0  0  0  0
    2.0843    2.7237    1.5524 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 45  1  0  0  0
 36 46  1  0  0  0
 36 47  1  0  0  0
 36 37  1  0  0  0
 37 42  2  0  0  0
 37 38  1  0  0  0
 38 40  2  0  0  0
 38 39  1  0  0  0
 39 43  1  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
 41 44  1  0  0  0
M  END
> <s_m_entry_id>
7343

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34146.6708838821

> <r_psp_Prime_Solv_GB>
-5188.25923693809

> <r_psp_Prime_Coulomb>
-26495.8966967971

> <r_psp_Prime_vdW>
-4058.6620530229

> <r_psp_Prime_Covalent>
4416.73481201063

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.97939333246

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.355781814725

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
469.027201652949

> <r_psp_Prime_Bond_SGB>
49981.5776779535

> <r_psp_Prime_Angle_Covalent>
2225.35615852209

> <r_psp_Prime_Angle_SGB>
-21659.5147891593

> <r_psp_Prime_Torsion_Covalent>
1722.35145183558

> <r_psp_Prime_NB14_LJ>
4236.23418766236

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25568.8448371935

> <r_psp_Prime_NB14_SGB>
-15625.5678621165

> <r_psp_Prime_NBShort_LJ>
-7880.17314499621

> <r_psp_Prime_NBShort_Lipo>
-2173.97939333246

> <r_psp_Prime_NBShort_Elec>
-53085.5850354275

> <r_psp_Prime_NBShort_SGB>
18027.9844717136

> <r_psp_Prime_NBLong_LJ>
-414.723095689047

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1020.84350143691

> <r_psp_Prime_NBLong_SGB>
-1164.34240591992

> <r_psp_Prime_Self_SGB>
-34748.3963294096

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
267

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11jMWMoW09IXSluW25IXWMxLWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0949

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0949

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
28.188494

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,96198513-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
417

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.03794035534258

> <r_i_glide_ligand_efficiency>
-0.321517614213703

> <r_i_glide_ligand_efficiency_sa>
-0.940123206100036

> <r_i_glide_ligand_efficiency_ln>
-1.90523274185101

> <r_i_glide_gscore>
-8.03794035534258

> <r_i_glide_evdw>
-39.5263938903809

> <r_i_glide_ecoul>
-1.81960475444794

> <r_i_glide_energy>
-41.3459986448288

> <r_i_glide_einternal>
1.82338500022888

> <r_i_glide_emodel>
-59.5081081107455

> <i_i_glide_confnum>
37

> <i_i_glide_posenum>
243

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
96198513

> <s_rge_R1_s_m_title>
96198513

> <s_rge_R1_s_m_entry_id>
16268

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.181

> <s_rge_R1_s_m_smiles>
[*]c1c(C)c(=O)[nH][nH]1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
113

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
181

> <r_rge_R1_r_sd_MW>
98.1032

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
48.65

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.0136

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1c(=O)[nH][nH]c1

> <i_rge_R1_i_sd_canvasUID>
127

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1c(=O)[nH][nH]c1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
8a4e81edc7ed890c11182c9230a235bc08da627726c3cd7ac64876b0

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-43.9218463453217

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-11.8381708677189

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.13472949071547

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.258176731544268

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.0656190259724

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
30.6680364879303

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.5626456986543

> <r_psp_Lig_Strain_Energy>
4.53774230802208

> <r_psp_Lig_Strain_Coulomb>
-5.97786574440619

> <r_psp_Lig_Strain_Covalent>
5.13493035882946

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0258670394645892

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
1.17993625582957

> <r_psp_Lig_Strain_vdW>
4.17487439830469

> <r_psp_Ligand_Energy>
-7.49799680302274

> <r_psp_Ligand_Coulomb>
-25.1427119863334

> <r_psp_Ligand_Covalent>
21.1935566985001

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.38914196900923

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.3754930634278

> <r_psp_Ligand_vdW>
10.2157935172475

> <r_psp_Complex_Energy>
-34146.6708838821

> <r_psp_Complex_Coulomb>
-26495.8966967971

> <r_psp_Complex_Covalent>
4416.73481201063

> <r_psp_Complex_Hbond>
-550.355781814725

> <r_psp_Complex_Lipo>
-2173.97939333246

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.25923693809

> <r_psp_Complex_vdW>
-4058.6620530229

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.4595886532916

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.86030512335128

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.25817673154404

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.091486065432

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
29.4881002321026

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.7375200969632

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.75687385381287

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.6353107807193

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.4107938153628

> <r_i_glide_lipo>
-4.49974293045611

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.94950426225841

> <r_i_glide_erotb>
0.660567245058171

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1810

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   338.408

> <r_qp_dipole>
    10.209

> <r_qp_SASA>
   635.757

> <r_qp_FOSA>
   305.605

> <r_qp_FISA>
   152.014

> <r_qp_PISA>
   178.138

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1101.970

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0945790

> <r_qp_ACxDN^.5/SA>
   0.0110105

> <r_qp_glob>
   0.8115602

> <r_qp_QPpolrz>
    37.722

> <r_qp_QPlogPC16>
    11.666

> <r_qp_QPlogPoct>
    21.362

> <r_qp_QPlogPw>
    12.139

> <r_qp_QPlogPo/w>
     3.225

> <r_qp_QPlogS>
    -5.438

> <r_qp_CIQPlogS>
    -5.129

> <r_qp_QPlogHERG>
    -5.431

> <r_qp_QPPCaco>
   358.390

> <r_qp_QPlogBB>
    -1.156

> <r_qp_QPPMDCK>
   163.178

> <r_qp_QPlogKp>
    -3.406

> <r_qp_IP(eV)>
     8.492

> <r_qp_EA(eV)>
     0.749

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.492

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    91.548

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    99.324

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000485165577189078

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,96217728
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.2906    1.5840   -0.1763 C   0  0  0  0  0  0
   -2.2316    0.6747   -0.2731 C   0  0  0  0  0  0
   -0.8685    1.0817   -0.3244 C   0  0  0  0  0  0
   -0.5870    2.4594   -0.2701 C   0  0  0  0  0  0
   -1.6375    3.3694   -0.1704 C   0  0  0  0  0  0
   -2.9595    2.9376   -0.1253 C   0  0  0  0  0  0
   -0.0535   -0.1088   -0.4288 C   0  0  0  0  0  0
   -0.9419   -1.1942   -0.4052 C   0  0  0  0  0  0
   -2.2266   -0.6961   -0.3397 N   0  0  0  0  0  0
   -0.6589   -2.6111   -0.5300 C   0  0  0  0  0  0
   -1.6360   -3.4269   -0.0826 N   0  0  0  0  0  0
    0.4044   -3.0204   -0.9970 O   0  0  0  0  0  0
   -1.6074   -4.8912   -0.0975 C   0  0  0  0  0  0
   -2.6280   -5.5240    0.8797 C   0  0  0  0  0  0
   -2.6268   -7.0654    0.8660 C   0  0  0  0  0  0
   -2.7590   -7.6351   -0.5555 C   0  0  0  0  0  0
   -1.6649   -7.0794   -1.4813 C   0  0  0  0  0  0
   -1.6475   -5.5380   -1.5085 C   0  0  0  0  0  0
   -4.3208    1.2618   -0.1401 H   0  0  0  0  0  0
    0.4301    2.8186   -0.3054 H   0  0  0  0  0  0
   -1.4227    4.4272   -0.1281 H   0  0  0  0  0  0
   -3.7494    3.6705   -0.0493 H   0  0  0  0  0  0
   -3.0337   -1.3024   -0.3415 H   0  0  0  0  0  0
   -2.5012   -3.0094    0.2256 H   0  0  0  0  0  0
   -0.6350   -5.1748    0.3138 H   0  0  0  0  0  0
   -2.4441   -5.1735    1.8965 H   0  0  0  0  0  0
   -3.6305   -5.1898    0.6066 H   0  0  0  0  0  0
   -1.7018   -7.4293    1.3162 H   0  0  0  0  0  0
   -3.4360   -7.4419    1.4930 H   0  0  0  0  0  0
   -2.7034   -8.7240   -0.5261 H   0  0  0  0  0  0
   -3.7424   -7.3898   -0.9598 H   0  0  0  0  0  0
   -0.6915   -7.4440   -1.1485 H   0  0  0  0  0  0
   -1.8025   -7.4659   -2.4920 H   0  0  0  0  0  0
   -2.5482   -5.2011   -2.0242 H   0  0  0  0  0  0
   -0.7987   -5.2052   -2.1072 H   0  0  0  0  0  0
    3.7887    2.4718   -2.0499 C   0  0  0  0  0  0
    2.9803    1.5528   -1.1536 C   0  0  0  0  0  0
    2.0355    0.6125   -1.7198 C   0  0  0  0  0  0
    1.7646    0.4806   -2.9134 O   0  0  0  0  0  0
    1.4727   -0.1309   -0.5095 C   0  0  1  0  0  0
    2.0348    0.4966    0.6263 O   0  0  0  0  0  0
    2.9072    1.4152    0.1774 C   0  0  0  0  0  0
    4.4470    1.8946   -2.7000 H   0  0  0  0  0  0
    4.4057    3.1436   -1.4526 H   0  0  0  0  0  0
    3.1324    3.0803   -2.6736 H   0  0  0  0  0  0
    1.8262   -1.1595   -0.5328 H   0  0  0  0  0  0
    3.4305    1.9375    0.9648 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 37  1  0  0  0
 37 42  2  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 40  1  0  0  0
 40 46  1  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
 42 47  1  0  0  0
M  END
> <s_m_entry_id>
7267

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34111.6522326817

> <r_psp_Prime_Solv_GB>
-5190.84222281029

> <r_psp_Prime_Coulomb>
-26458.0200127916

> <r_psp_Prime_vdW>
-4055.77907555452

> <r_psp_Prime_Covalent>
4413.51902965205

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.99347751554

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.28393967418

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.728491098419

> <r_psp_Prime_Bond_SGB>
49974.090875053

> <r_psp_Prime_Angle_Covalent>
2223.92636796959

> <r_psp_Prime_Angle_SGB>
-21649.3963847254

> <r_psp_Prime_Torsion_Covalent>
1722.86417058405

> <r_psp_Prime_NB14_LJ>
4239.30913817615

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25613.6545156953

> <r_psp_Prime_NB14_SGB>
-15635.8541442898

> <r_psp_Prime_NBShort_LJ>
-7880.16514046652

> <r_psp_Prime_NBShort_Lipo>
-2173.99347751554

> <r_psp_Prime_NBShort_Elec>
-53087.7465178317

> <r_psp_Prime_NBShort_SGB>
18029.5956191172

> <r_psp_Prime_NBLong_LJ>
-414.923073264146

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.07198934481

> <r_psp_Prime_NBLong_SGB>
-1165.93487494063

> <r_psp_Prime_Self_SGB>
-34743.3433130246

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
191

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDQEBIXShDMz1PKU9bQ0hdPUMzW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
0.9999999812

> <r_epik_Ionization_Penalty>
  0.5988

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.5988

> <r_epik_State_Penalty>
  0.0986

> <r_epik_Charging_Adjusted_Penalty>
0.0985571503510831

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
24.393153

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,96217728-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
421

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-7.83031824627754

> <r_i_glide_ligand_efficiency>
-0.313212729851102

> <r_i_glide_ligand_efficiency_sa>
-0.915839576936037

> <r_i_glide_ligand_efficiency_ln>
-1.85602008007006

> <r_i_glide_gscore>
-7.92891824627754

> <r_i_glide_evdw>
-39.8143768310547

> <r_i_glide_ecoul>
-2.03763937950134

> <r_i_glide_energy>
-41.852016210556

> <r_i_glide_einternal>
1.62912571430206

> <r_i_glide_emodel>
-58.4567138835416

> <i_i_glide_confnum>
5

> <i_i_glide_posenum>
323

> <r_i_glide_eff_state_penalty>
0.0986

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
96217728

> <s_rge_R1_s_m_title>
96217728

> <s_rge_R1_s_m_entry_id>
16271

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.182

> <s_rge_R1_s_m_smiles>
[*]c1c(O)c(C)co1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
114

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
182

> <r_rge_R1_r_sd_MW>
98.0999

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
33.37

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.788

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1c(O)coc1

> <i_rge_R1_i_sd_canvasUID>
128

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1c(O)coc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
4532cd55ff67694af56777ab5f193ecb2e6aec0ef925080664a684e2

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-35.4091905274763

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-7.62310389922277

> <r_psp_MMGBSA_dG_Bind_Covalent>
9.13559974530835

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.186334590999422

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.9555739834195

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
27.993276664969

> <r_psp_MMGBSA_dG_Bind_vdW>
-42.7730544640049

> <r_psp_Lig_Strain_Energy>
14.030287118523

> <r_psp_Lig_Strain_Coulomb>
1.43092730894043

> <r_psp_Lig_Strain_Covalent>
9.13580061342323

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.101426921820987

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.763027927225977

> <r_psp_Lig_Strain_vdW>
4.32801404520626

> <r_psp_Ligand_Energy>
19.0079985795975

> <r_psp_Ligand_Coulomb>
8.51890505059497

> <r_psp_Ligand_Covalent>
13.976904085334

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.51327119463953

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.2837191126655

> <r_psp_Ligand_vdW>
10.3091797509735

> <r_psp_Complex_Energy>
-34111.6522326817

> <r_psp_Complex_Coulomb>
-26458.0200127916

> <r_psp_Complex_Covalent>
4413.51902965205

> <r_psp_Complex_Hbond>
-550.28393967418

> <r_psp_Complex_Lipo>
-2173.99347751554

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.84222281029

> <r_psp_Complex_vdW>
-4055.77907555452

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.4394776459521

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-9.05403120820483

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.00020086811400688

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.186334590999195

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.8541470615933

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.756304592197

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-47.1010685092156

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.41636762109905

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.12455143164858

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.39303928282424

> <r_i_glide_lipo>
-4.22492359686369

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.06820856007148

> <r_i_glide_erotb>
0.66057865913557

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2025

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   338.405

> <r_qp_dipole>
     7.071

> <r_qp_SASA>
   611.738

> <r_qp_FOSA>
   335.692

> <r_qp_FISA>
    92.376

> <r_qp_PISA>
   183.671

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1093.476

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     6.200

> <r_qp_dip^2/V>
   0.0457231

> <r_qp_ACxDN^.5/SA>
   0.0143331

> <r_qp_glob>
   0.8390840

> <r_qp_QPpolrz>
    38.077

> <r_qp_QPlogPC16>
    10.773

> <r_qp_QPlogPoct>
    19.213

> <r_qp_QPlogPw>
    11.664

> <r_qp_QPlogPo/w>
     3.021

> <r_qp_QPlogS>
    -4.867

> <r_qp_CIQPlogS>
    -4.353

> <r_qp_QPlogHERG>
    -5.012

> <r_qp_QPPCaco>
  1317.958

> <r_qp_QPlogBB>
    -0.432

> <r_qp_QPPMDCK>
   666.729

> <r_qp_QPlogKp>
    -2.383

> <r_qp_IP(eV)>
     8.569

> <r_qp_EA(eV)>
     0.569

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.301

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    84.076

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
7

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0190208275694938

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,96217728
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.5085    1.4098   -0.0208 C   0  0  0  0  0  0
   -2.3495    0.6258   -0.0310 C   0  0  0  0  0  0
   -1.0435    1.1950   -0.0403 C   0  0  0  0  0  0
   -0.9189    2.5946   -0.0281 C   0  0  0  0  0  0
   -2.0720    3.3772   -0.0171 C   0  0  0  0  0  0
   -3.3365    2.7943   -0.0147 C   0  0  0  0  0  0
   -0.1112    0.0988   -0.0602 C   0  0  0  0  0  0
   -0.8478   -1.0870   -0.0275 C   0  0  0  0  0  0
   -2.1818   -0.7423   -0.0296 N   0  0  0  0  0  0
   -0.4083   -2.4646   -0.0347 C   0  0  0  0  0  0
    0.9271   -2.6258    0.0221 N   0  0  0  0  0  0
   -1.2118   -3.3984   -0.0828 O   0  0  0  0  0  0
    1.6515   -3.8959   -0.0067 C   0  0  0  0  0  0
    1.5806   -4.6584   -1.3568 C   0  0  0  0  0  0
    2.4077   -5.9590   -1.3771 C   0  0  0  0  0  0
    3.8550   -5.7384   -0.9091 C   0  0  0  0  0  0
    3.8957   -5.0872    0.4825 C   0  0  0  0  0  0
    3.0969   -3.7701    0.5334 C   0  0  0  0  0  0
   -4.4959    0.9719   -0.0145 H   0  0  0  0  0  0
    0.0548    3.0620   -0.0309 H   0  0  0  0  0  0
   -1.9837    4.4538   -0.0101 H   0  0  0  0  0  0
   -4.2078    3.4325   -0.0051 H   0  0  0  0  0  0
   -2.9093   -1.4429   -0.0230 H   0  0  0  0  0  0
    1.4991   -1.7935   -0.0075 H   0  0  0  0  0  0
    1.1514   -4.5471    0.7149 H   0  0  0  0  0  0
    0.5458   -4.8924   -1.6101 H   0  0  0  0  0  0
    1.9597   -4.0082   -2.1471 H   0  0  0  0  0  0
    1.9297   -6.6994   -0.7338 H   0  0  0  0  0  0
    2.4034   -6.3845   -2.3813 H   0  0  0  0  0  0
    4.3885   -6.6895   -0.8899 H   0  0  0  0  0  0
    4.3812   -5.1064   -1.6263 H   0  0  0  0  0  0
    3.4914   -5.7834    1.2191 H   0  0  0  0  0  0
    4.9301   -4.9039    0.7758 H   0  0  0  0  0  0
    3.6337   -3.0330   -0.0667 H   0  0  0  0  0  0
    3.0857   -3.3950    1.5580 H   0  0  0  0  0  0
    4.3347    0.5652   -0.1364 C   0  0  0  0  0  0
    3.3059    0.9640   -1.1688 C   0  0  0  0  0  0
    1.9128    0.8104   -1.0915 C   0  0  0  0  0  0
    1.2573    0.1918   -0.0562 O   0  0  0  0  0  0
    1.3793    1.3624   -2.2532 C   0  0  0  0  0  0
    2.3620    1.8971   -3.0129 O   0  0  0  0  0  0
    3.5198    1.6740   -2.3450 C   0  0  0  0  0  0
    3.9215    0.5888    0.8723 H   0  0  0  0  0  0
    5.1860    1.2465   -0.1287 H   0  0  0  0  0  0
    4.7147   -0.4418   -0.3101 H   0  0  0  0  0  0
    0.3749    1.4592   -2.6382 H   0  0  0  0  0  0
    4.4113    2.0588   -2.8178 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 42  2  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 38 40  2  0  0  0
 40 41  1  0  0  0
 40 46  1  0  0  0
 41 42  1  0  0  0
 42 47  1  0  0  0
M  END
> <s_m_entry_id>
7797

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34120.5822907379

> <r_psp_Prime_Solv_GB>
-5189.41602394115

> <r_psp_Prime_Coulomb>
-26469.6900200964

> <r_psp_Prime_vdW>
-4061.25290154157

> <r_psp_Prime_Covalent>
4424.33152243776

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.15167281842

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.150660790564

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.040618737433

> <r_psp_Prime_Bond_SGB>
49971.2014611038

> <r_psp_Prime_Angle_Covalent>
2225.55458110254

> <r_psp_Prime_Angle_SGB>
-21651.4200017823

> <r_psp_Prime_Torsion_Covalent>
1731.73632259779

> <r_psp_Prime_NB14_LJ>
4236.7568464709

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25563.9174213973

> <r_psp_Prime_NB14_SGB>
-15627.1953074922

> <r_psp_Prime_NBShort_LJ>
-7883.24574684619

> <r_psp_Prime_NBShort_Lipo>
-2178.15167281842

> <r_psp_Prime_NBShort_Elec>
-53051.0222717437

> <r_psp_Prime_NBShort_SGB>
18025.021878348

> <r_psp_Prime_NBLong_LJ>
-414.76400116629

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.41483024999

> <r_psp_Prime_NBLong_SGB>
-1164.94902408152

> <r_psp_Prime_Self_SGB>
-34742.0750300369

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
721

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE9jKGMzW0NIM10pW2NIXW9bY0hdMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
31.714724

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,96217728-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
419

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.34478412867039

> <r_i_glide_ligand_efficiency>
-0.333791365146815

> <r_i_glide_ligand_efficiency_sa>
-0.976011871504356

> <r_i_glide_ligand_efficiency_ln>
-1.97796391149557

> <r_i_glide_gscore>
-8.34478412867039

> <r_i_glide_evdw>
-44.047492980957

> <r_i_glide_ecoul>
-0.883484840393066

> <r_i_glide_energy>
-44.9309778213501

> <r_i_glide_einternal>
3.40479636192322

> <r_i_glide_emodel>
-65.6011061717936

> <i_i_glide_confnum>
62

> <i_i_glide_posenum>
242

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
96217728

> <s_rge_R1_s_m_title>
96217728

> <s_rge_R1_s_m_entry_id>
16270

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.182

> <s_rge_R1_s_m_smiles>
[*]Oc(c1C)coc1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
114

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
182

> <r_rge_R1_r_sd_MW>
98.0999

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
33.37

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.788

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1c(O)coc1

> <i_rge_R1_i_sd_canvasUID>
128

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1c(O)coc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
63418d610f1e79a0f96a799d5d82ccd5ea79dfee544ac6fe450e3c45

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-44.0731976269526

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-7.49025128089488

> <r_psp_MMGBSA_dG_Bind_Covalent>
8.15255890076332

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0530557073826685

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.7427707454767

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
29.8714815557905

> <r_psp_MMGBSA_dG_Bind_vdW>
-48.8111603496604

> <r_psp_Lig_Strain_Energy>
8.00906656754397

> <r_psp_Lig_Strain_Coulomb>
-0.534828314187695

> <r_psp_Lig_Strain_Covalent>
8.15275976887513

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.214201517629697

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.917803445247799

> <r_psp_Lig_Strain_vdW>
-0.312466814761571

> <r_psp_Ligand_Energy>
18.7419476228749

> <r_psp_Ligand_Coulomb>
-3.28395487247879

> <r_psp_Ligand_Covalent>
25.7724377155902

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.88426973546503

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.7357251343473

> <r_psp_Ligand_vdW>
10.8734596495758

> <r_psp_Complex_Energy>
-34120.5822907379

> <r_psp_Complex_Coulomb>
-26469.6900200964

> <r_psp_Complex_Covalent>
4424.33152243776

> <r_psp_Complex_Hbond>
-550.150660790564

> <r_psp_Complex_Lipo>
-2178.15167281842

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.41602394115

> <r_psp_Complex_vdW>
-4061.25290154157

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-52.0822641944469

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.9554229667483

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0530557073824411

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.5285692278417

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.9536781105444

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.4986935349034

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.7629279050781

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.64439185761716

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.4466686047413

> <r_i_glide_lipo>
-4.85792891550716

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.97768116197588

> <r_i_glide_erotb>
0.825723323919463

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1316

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   338.405

> <r_qp_dipole>
     3.083

> <r_qp_SASA>
   594.806

> <r_qp_FOSA>
   283.174

> <r_qp_FISA>
    62.798

> <r_qp_PISA>
   248.834

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1081.863

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0087831

> <r_qp_ACxDN^.5/SA>
   0.0083216

> <r_qp_glob>
   0.8568492

> <r_qp_QPpolrz>
    36.950

> <r_qp_QPlogPC16>
    10.950

> <r_qp_QPlogPoct>
    16.805

> <r_qp_QPlogPw>
     8.765

> <r_qp_QPlogPo/w>
     4.275

> <r_qp_QPlogS>
    -5.034

> <r_qp_CIQPlogS>
    -5.393

> <r_qp_QPlogHERG>
    -5.035

> <r_qp_QPPCaco>
  2514.115

> <r_qp_QPlogBB>
    -0.248

> <r_qp_QPPMDCK>
  1340.044

> <r_qp_QPlogKp>
    -1.416

> <r_qp_IP(eV)>
     8.453

> <r_qp_EA(eV)>
     0.599

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.644

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    64.965

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.120107075907001

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,96289383
                    3D
 Structure written by MMmdl.
 52 55  0  0  1  0            999 V2000
    2.3550   -5.0617   -0.0046 C   0  0  0  0  0  0
    2.5702   -3.6794   -0.0407 C   0  0  0  0  0  0
    1.5116   -2.7352   -0.1939 C   0  0  0  0  0  0
    0.1989   -3.2349   -0.3141 C   0  0  0  0  0  0
   -0.0184   -4.6107   -0.2798 C   0  0  0  0  0  0
    1.0385   -5.5017   -0.1282 C   0  0  0  0  0  0
    2.1173   -1.4186   -0.1814 C   0  0  0  0  0  0
    3.4979   -1.5990   -0.0378 C   0  0  0  0  0  0
    3.7342   -2.9547    0.0548 N   0  0  0  0  0  0
    4.5433   -0.5930    0.0463 C   0  0  0  0  0  0
    5.8054   -1.0705    0.0650 N   0  0  0  0  0  0
    4.2736    0.6080    0.1046 O   0  0  0  0  0  0
    7.0244   -0.2608    0.1308 C   0  0  0  0  0  0
    8.2547   -1.0576    0.6280 C   0  0  0  0  0  0
    9.5476   -0.2206    0.6918 C   0  0  0  0  0  0
    9.8345    0.5082   -0.6309 C   0  0  0  0  0  0
    8.6409    1.3778   -1.0582 C   0  0  0  0  0  0
    7.3278    0.5738   -1.1427 C   0  0  0  0  0  0
    3.1665   -5.7648    0.1135 H   0  0  0  0  0  0
   -0.6465   -2.5765   -0.4323 H   0  0  0  0  0  0
   -1.0248   -4.9922   -0.3719 H   0  0  0  0  0  0
    0.8323   -6.5618   -0.1054 H   0  0  0  0  0  0
    4.6652   -3.3255    0.1771 H   0  0  0  0  0  0
    5.9432   -2.0601   -0.0757 H   0  0  0  0  0  0
    6.8522    0.4763    0.9195 H   0  0  0  0  0  0
    8.0545   -1.4857    1.6115 H   0  0  0  0  0  0
    8.4315   -1.8939   -0.0503 H   0  0  0  0  0  0
    9.4637    0.5115    1.4968 H   0  0  0  0  0  0
   10.3909   -0.8610    0.9530 H   0  0  0  0  0  0
   10.7269    1.1266   -0.5274 H   0  0  0  0  0  0
   10.0562   -0.2208   -1.4118 H   0  0  0  0  0  0
    8.5167    2.1946   -0.3456 H   0  0  0  0  0  0
    8.8496    1.8466   -2.0208 H   0  0  0  0  0  0
    7.4016   -0.1015   -1.9966 H   0  0  0  0  0  0
    6.5068    1.2600   -1.3547 H   0  0  0  0  0  0
   -0.1281    2.1824   -1.8602 C   0  0  0  0  0  0
   -1.5342    1.8994   -1.3775 C   0  0  0  0  0  0
   -0.3462    1.4936   -0.5328 C   0  0  0  0  0  0
    0.0075   -0.0055   -0.4421 C   0  0  0  0  0  0
    1.4363   -0.2260   -0.2960 N   0  0  0  0  0  0
   -0.0714    2.2728    0.6269 O   0  0  0  0  0  0
   -0.9117    2.0003    1.7396 C   0  0  0  0  0  0
    0.2254    3.2138   -1.8622 H   0  0  0  0  0  0
    0.2634    1.6056   -2.6986 H   0  0  0  0  0  0
   -2.1505    2.7369   -1.0500 H   0  0  0  0  0  0
   -2.1147    1.1269   -1.8827 H   0  0  0  0  0  0
   -0.5159   -0.4602    0.3984 H   0  0  0  0  0  0
   -0.3248   -0.5150   -1.3474 H   0  0  0  0  0  0
    1.9523    0.6426   -0.2683 H   0  0  0  0  0  0
   -0.6759    2.6939    2.5465 H   0  0  0  0  0  0
   -0.7614    0.9901    2.1212 H   0  0  0  0  0  0
   -1.9657    2.1282    1.4891 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 38  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 45  1  0  0  0
 37 46  1  0  0  0
 38 39  1  0  0  0
 38 41  1  0  0  0
 39 40  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 42 50  1  0  0  0
 42 51  1  0  0  0
 42 52  1  0  0  0
M  END
> <s_m_entry_id>
7846

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34103.1900386622

> <r_psp_Prime_Solv_GB>
-5189.08434637559

> <r_psp_Prime_Coulomb>
-26465.8990291661

> <r_psp_Prime_vdW>
-4053.07087867936

> <r_psp_Prime_Covalent>
4428.26832984632

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.03300655839

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.118573741548

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.579586235209

> <r_psp_Prime_Bond_SGB>
49972.2216901922

> <r_psp_Prime_Angle_Covalent>
2225.40857274397

> <r_psp_Prime_Angle_SGB>
-21650.4159444291

> <r_psp_Prime_Torsion_Covalent>
1735.28017086714

> <r_psp_Prime_NB14_LJ>
4241.0448525248

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25580.0762523116

> <r_psp_Prime_NB14_SGB>
-15626.9854591118

> <r_psp_Prime_NBShort_LJ>
-7879.03725571617

> <r_psp_Prime_NBShort_Lipo>
-2177.03300655839

> <r_psp_Prime_NBShort_Elec>
-53063.0427815501

> <r_psp_Prime_NBShort_SGB>
18022.4033444688

> <r_psp_Prime_NBLong_LJ>
-415.078475487981

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.06750007239

> <r_psp_Prime_NBLong_SGB>
-1163.31098120119

> <r_psp_Prime_Self_SGB>
-34742.9969962945

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
770

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtOSF1bQ0gyXUMzKFtDSDJdW0NIMl0zKU9bQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
40.299558

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,96289383-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
423

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.2187705984094

> <r_i_glide_ligand_efficiency>
-0.288750823936376

> <r_i_glide_ligand_efficiency_sa>
-0.844312530207631

> <r_i_glide_ligand_efficiency_ln>
-1.71106496092118

> <r_i_glide_gscore>
-7.2187705984094

> <r_i_glide_evdw>
-37.6391639709473

> <r_i_glide_ecoul>
-0.818800687789917

> <r_i_glide_energy>
-38.4579646587372

> <r_i_glide_einternal>
3.24116802215576

> <r_i_glide_emodel>
-54.6913849044952

> <i_i_glide_confnum>
205

> <i_i_glide_posenum>
105

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
96289383

> <s_rge_R1_s_m_title>
96289383

> <s_rge_R1_s_m_entry_id>
16273

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.183

> <s_rge_R1_s_m_smiles>
[*]NCC1(CC1)OC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
115

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
183

> <r_rge_R1_r_sd_MW>
101.1469

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
35.25

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.4326

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
C1CC1(CN)OC

> <i_rge_R1_i_sd_canvasUID>
129

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
C1CC1(CN)OC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
5884f4ecaf5654455db4b45b991b638ad19e073d81de1b583f2e85d6

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-34.6013154030443

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.69576939107355

> <r_psp_MMGBSA_dG_Bind_Covalent>
9.89568671070447

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0209686583672237

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.6791564769592

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
26.8897255734282

> <r_psp_MMGBSA_dG_Bind_vdW>
-42.9908331606789

> <r_psp_Lig_Strain_Energy>
14.9780474253612

> <r_psp_Lig_Strain_Coulomb>
1.52635480407687

> <r_psp_Lig_Strain_Covalent>
9.89588757881847

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.138394498831863

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.282098884085428

> <r_psp_Lig_Strain_vdW>
3.41210065721224

> <r_psp_Ligand_Energy>
26.66231747464

> <r_psp_Ligand_Coulomb>
-3.28744583199824

> <r_psp_Ligand_Covalent>
27.9661173142038

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.8292177439501

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.42229158642689

> <r_psp_Ligand_vdW>
13.2351553228115

> <r_psp_Complex_Energy>
-34103.1900386622

> <r_psp_Complex_Coulomb>
-26465.8990291661

> <r_psp_Complex_Covalent>
4428.26832984632

> <r_psp_Complex_Hbond>
-550.118573741548

> <r_psp_Complex_Lipo>
-2177.03300655839

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.08434637559

> <r_psp_Complex_vdW>
-4053.07087867936

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.57936282835

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.22212419518837

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0209686583669964

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.5407619781226

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
26.6076266893451

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.4029338178957

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.38405261612177

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.07607892418266

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.20154866827

> <r_i_glide_lipo>
-4.34653868258311

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.8427010835279

> <r_i_glide_erotb>
0.975247469417461

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2361

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   341.452

> <r_qp_dipole>
     3.804

> <r_qp_SASA>
   679.134

> <r_qp_FOSA>
   450.979

> <r_qp_FISA>
    55.355

> <r_qp_PISA>
   172.800

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1180.864

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0122566

> <r_qp_ACxDN^.5/SA>
   0.0067677

> <r_qp_glob>
   0.7955659

> <r_qp_QPpolrz>
    38.902

> <r_qp_QPlogPC16>
    11.273

> <r_qp_QPlogPoct>
    16.969

> <r_qp_QPlogPw>
     7.712

> <r_qp_QPlogPo/w>
     4.409

> <r_qp_QPlogS>
    -5.062

> <r_qp_CIQPlogS>
    -4.003

> <r_qp_QPlogHERG>
    -6.390

> <r_qp_QPPCaco>
   737.681

> <r_qp_QPlogBB>
     0.017

> <r_qp_QPPMDCK>
   393.923

> <r_qp_QPlogKp>
    -3.418

> <r_qp_IP(eV)>
     7.312

> <r_qp_EA(eV)>
     0.165

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.846

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    69.089

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0011316887801618

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,96364848
                    3D
 Structure written by MMmdl.
 53 55  0  0  1  0            999 V2000
    2.5281    0.9315    5.0078 C   0  0  0  0  0  0
    2.5156    1.0837    3.6169 C   0  0  0  0  0  0
    1.8255    0.1875    2.7535 C   0  0  0  0  0  0
    1.1317   -0.8919    3.3277 C   0  0  0  0  0  0
    1.1417   -1.0482    4.7125 C   0  0  0  0  0  0
    1.8258   -0.1540    5.5313 C   0  0  0  0  0  0
    2.0165    0.6437    1.4003 C   0  0  0  0  0  0
    2.8232    1.7870    1.4752 C   0  0  0  0  0  0
    3.0906    2.0325    2.8065 N   0  0  0  0  0  0
    3.2448    2.6732    0.4096 C   0  0  0  0  0  0
    4.3035    3.4548    0.7046 N   0  0  0  0  0  0
    2.6676    2.6913   -0.6787 O   0  0  0  0  0  0
    4.9001    4.4590   -0.1787 C   0  0  0  0  0  0
    4.0158    5.7086   -0.4378 C   0  0  0  0  0  0
    4.6922    6.7742   -1.3230 C   0  0  0  0  0  0
    6.0953    7.1477   -0.8185 C   0  0  0  0  0  0
    6.9872    5.9031   -0.6841 C   0  0  0  0  0  0
    6.3519    4.8246    0.2157 C   0  0  0  0  0  0
    3.0535    1.6182    5.6552 H   0  0  0  0  0  0
    0.5947   -1.5952    2.7084 H   0  0  0  0  0  0
    0.6100   -1.8760    5.1589 H   0  0  0  0  0  0
    1.8115   -0.3054    6.6008 H   0  0  0  0  0  0
    3.6372    2.8281    3.1025 H   0  0  0  0  0  0
    4.6904    3.4053    1.6354 H   0  0  0  0  0  0
    5.0037    3.9800   -1.1559 H   0  0  0  0  0  0
    3.0682    5.4192   -0.8940 H   0  0  0  0  0  0
    3.7755    6.1730    0.5199 H   0  0  0  0  0  0
    4.7642    6.3997   -2.3452 H   0  0  0  0  0  0
    4.0661    7.6660   -1.3720 H   0  0  0  0  0  0
    6.5570    7.8644   -1.4989 H   0  0  0  0  0  0
    6.0170    7.6497    0.1473 H   0  0  0  0  0  0
    7.1728    5.4835   -1.6741 H   0  0  0  0  0  0
    7.9632    6.1872   -0.2886 H   0  0  0  0  0  0
    6.3541    5.2030    1.2393 H   0  0  0  0  0  0
    6.9810    3.9330    0.2064 H   0  0  0  0  0  0
   -2.1252   -0.5648   -1.3834 N   0  3  0  0  0  0
   -0.5959   -0.6255   -1.2458 C   0  0  0  0  0  0
   -0.0901    0.2107   -0.0420 C   0  0  1  0  0  0
    1.4258   -0.0392    0.1745 C   0  0  0  0  0  0
   -0.3688    1.6319   -0.2810 N   0  0  0  0  0  0
   -0.7492    2.3527    0.9267 C   0  0  0  0  0  0
   -0.6269   -0.1320    0.8461 H   0  0  0  0  0  0
   -2.4283   -1.1177   -2.1721 H   0  0  0  0  0  0
   -0.3888   -1.6904   -1.1331 H   0  0  0  0  0  0
   -0.2105   -0.2800   -2.2064 H   0  0  0  0  0  0
    1.9715    0.2297   -0.7304 H   0  0  0  0  0  0
    1.5894   -1.1132    0.2753 H   0  0  0  0  0  0
    0.4675    2.0649   -0.6517 H   0  0  0  0  0  0
   -0.9479    3.3956    0.6795 H   0  0  0  0  0  0
    0.0365    2.3420    1.6800 H   0  0  0  0  0  0
   -1.6568    1.9335    1.3624 H   0  0  0  0  0  0
   -2.4152    0.3930   -1.5214 H   0  0  0  0  0  0
   -2.5632   -0.9189   -0.5454 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 52  1  0  0  0
 36 53  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 42  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 41 49  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
M  CHG  1  36   1
M  END
> <s_m_entry_id>
7083

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34089.1966349247

> <r_psp_Prime_Solv_GB>
-5264.66350122923

> <r_psp_Prime_Coulomb>
-26404.2553643686

> <r_psp_Prime_vdW>
-4028.31220601103

> <r_psp_Prime_Covalent>
4434.13982839862

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.27930111245

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.686371079324

> <r_psp_Prime_Packing>
-57.7318279623189

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.621433723491

> <r_psp_Prime_Bond_SGB>
49965.0945918503

> <r_psp_Prime_Angle_Covalent>
2230.6764061681

> <r_psp_Prime_Angle_SGB>
-21645.8117345939

> <r_psp_Prime_Torsion_Covalent>
1735.84198850703

> <r_psp_Prime_NB14_LJ>
4239.60782536067

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25605.9246333448

> <r_psp_Prime_NB14_SGB>
-15628.1306459044

> <r_psp_Prime_NBShort_LJ>
-7853.42902853682

> <r_psp_Prime_NBShort_Lipo>
-2177.27930111245

> <r_psp_Prime_NBShort_Elec>
-53063.7626895989

> <r_psp_Prime_NBShort_SGB>
17991.7750668294

> <r_psp_Prime_NBLong_LJ>
-414.491002834884

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1053.58269188551

> <r_psp_Prime_NBLong_SGB>
-1209.88649823868

> <r_psp_Prime_Self_SGB>
-34737.704281172

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
7

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NASF0oW0NIMl1bTkgyXSlbTkhdW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_epik_Ionization_Penalty>
  0.2436

> <r_epik_Ionization_Penalty_Charging>
  0.0035

> <r_epik_Ionization_Penalty_Neutral>
  0.2401

> <r_epik_State_Penalty>
  0.4892

> <r_epik_Charging_Adjusted_Penalty>
0.49275486519236

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
36.96327

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,96364848-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2216

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-6.17096200291502

> <r_i_glide_ligand_efficiency>
-0.257123416788126

> <r_i_glide_ligand_efficiency_sa>
-0.741672273971603

> <r_i_glide_ligand_efficiency_ln>
-1.47699437429247

> <r_i_glide_gscore>
-6.66016200291503

> <r_i_glide_evdw>
-26.9389362335205

> <r_i_glide_ecoul>
-3.18656277656555

> <r_i_glide_energy>
-30.1254990100861

> <r_i_glide_einternal>
15.1413764953613

> <r_i_glide_emodel>
-37.3375530645832

> <i_i_glide_confnum>
154

> <i_i_glide_posenum>
191

> <r_i_glide_eff_state_penalty>
0.4892

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
96364848

> <s_rge_R1_s_m_title>
96364848

> <s_rge_R1_s_m_entry_id>
17810

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.922

> <s_rge_R1_s_m_smiles>
[*]CC(CN)NC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
760

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
922

> <r_rge_R1_r_sd_MW>
88.1515

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
38.05

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.6673

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NCC(C)NC

> <i_rge_R1_i_sd_canvasUID>
863

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NCC(C)NC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
2dcb153a3d97a8943908110556a80e6a7e11a6d1e4ed50cade6f9584

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-23.2647057175855

> <r_psp_MMGBSA_dG_Bind_Coulomb>
42.9445505576623

> <r_psp_MMGBSA_dG_Bind_Covalent>
18.5296197291145

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.588765996142911

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.2214544805138

> <r_psp_MMGBSA_dG_Bind_Packing>
-1.88718553511003

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-38.5395998818894

> <r_psp_MMGBSA_dG_Bind_vdW>
-18.501870110611

> <r_psp_Lig_Strain_Energy>
24.2283234831355

> <r_psp_Lig_Strain_Coulomb>
-1.12779870551112

> <r_psp_Lig_Strain_Covalent>
18.5298205972285

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.258938271604808

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.494969642071027

> <r_psp_Lig_Strain_vdW>
7.58020950509399

> <r_psp_Ligand_Energy>
29.3191115267004

> <r_psp_Ligand_Coulomb>
11.7158990167447

> <r_psp_Ligand_Covalent>
25.2036828480945

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.53321429446094

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-19.5721209847525

> <r_psp_Ligand_vdW>
13.5048649410746

> <r_psp_Complex_Energy>
-34089.1966349247

> <r_psp_Complex_Coulomb>
-26404.2553643686

> <r_psp_Complex_Covalent>
4434.13982839862

> <r_psp_Complex_Hbond>
-550.686371079324

> <r_psp_Complex_Lipo>
-2177.27930111245

> <r_psp_Complex_Packing>
-57.7318279623189

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5264.66350122923

> <r_psp_Complex_vdW>
-4028.31220601103

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-47.4930292006684

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
44.0723492631332

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.588765996142683

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.9625162089037

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-1.88718553511008

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-38.0446302398168

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-26.0820796157095

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-0.969362738232727

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.45404410734909

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-5.56831162600124

> <r_i_glide_lipo>
-3.61736974540903

> <r_i_glide_hbond>
-0.0825903370007761

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.90105803806842

> <r_i_glide_erotb>
0.865787345724066

> <r_i_glide_esite>
-0.1

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2454

> <i_qp_#stars>
0

> <i_qp_#amine>
2

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   328.456

> <r_qp_dipole>
     8.690

> <r_qp_SASA>
   637.240

> <r_qp_FOSA>
   365.504

> <r_qp_FISA>
   109.462

> <r_qp_PISA>
   162.273

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1134.356

> <r_qp_donorHB>
     5.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0665758

> <r_qp_ACxDN^.5/SA>
   0.0175450

> <r_qp_glob>
   0.8254587

> <r_qp_QPpolrz>
    36.298

> <r_qp_QPlogPC16>
    11.798

> <r_qp_QPlogPoct>
    22.434

> <r_qp_QPlogPw>
    13.805

> <r_qp_QPlogPo/w>
     1.918

> <r_qp_QPlogS>
    -1.842

> <r_qp_CIQPlogS>
    -1.948

> <r_qp_QPlogHERG>
    -6.582

> <r_qp_QPPCaco>
    56.450

> <r_qp_QPlogBB>
    -0.132

> <r_qp_QPPMDCK>
    27.090

> <r_qp_QPlogKp>
    -6.418

> <r_qp_IP(eV)>
     8.500

> <r_qp_EA(eV)>
     0.612

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.113

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    69.526

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    87.610

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00180306881667555

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,96364848
                    3D
 Structure written by MMmdl.
 53 55  0  0  1  0            999 V2000
    2.3456   -4.8911   -1.4568 C   0  0  0  0  0  0
    2.3998   -3.7316   -0.6754 C   0  0  0  0  0  0
    1.8470   -2.4920   -1.1026 C   0  0  0  0  0  0
    1.2260   -2.4372   -2.3626 C   0  0  0  0  0  0
    1.1714   -3.5889   -3.1459 C   0  0  0  0  0  0
    1.7190   -4.7881   -2.6988 C   0  0  0  0  0  0
    2.0715   -1.5247   -0.0579 C   0  0  0  0  0  0
    2.7668   -2.1926    0.9600 C   0  0  0  0  0  0
    2.9320   -3.5062    0.5708 N   0  0  0  0  0  0
    3.1780   -1.6970    2.2586 C   0  0  0  0  0  0
    4.1224   -2.4332    2.8796 N   0  0  0  0  0  0
    2.6918   -0.6730    2.7402 O   0  0  0  0  0  0
    4.6800   -2.1638    4.2072 C   0  0  0  0  0  0
    3.6888   -2.3626    5.3858 C   0  0  0  0  0  0
    4.3179   -2.1181    6.7713 C   0  0  0  0  0  0
    5.6226   -2.9062    6.9678 C   0  0  0  0  0  0
    6.6308   -2.6020    5.8480 C   0  0  0  0  0  0
    6.0422   -2.8590    4.4464 C   0  0  0  0  0  0
    2.7667   -5.8280   -1.1223 H   0  0  0  0  0  0
    0.7946   -1.5160   -2.7260 H   0  0  0  0  0  0
    0.6963   -3.5518   -4.1155 H   0  0  0  0  0  0
    1.6568   -5.6620   -3.3311 H   0  0  0  0  0  0
    3.3892   -4.1843    1.1630 H   0  0  0  0  0  0
    4.4345   -3.2851    2.4376 H   0  0  0  0  0  0
    4.9222   -1.0978    4.2208 H   0  0  0  0  0  0
    2.8221   -1.7103    5.2718 H   0  0  0  0  0  0
    3.3165   -3.3881    5.3622 H   0  0  0  0  0  0
    4.5179   -1.0523    6.8925 H   0  0  0  0  0  0
    3.6048   -2.3817    7.5534 H   0  0  0  0  0  0
    6.0595   -2.6651    7.9378 H   0  0  0  0  0  0
    5.4062   -3.9755    6.9869 H   0  0  0  0  0  0
    6.9480   -1.5604    5.9207 H   0  0  0  0  0  0
    7.5310   -3.2019    5.9877 H   0  0  0  0  0  0
    5.9136   -3.9366    4.3316 H   0  0  0  0  0  0
    6.7639   -2.5439    3.6910 H   0  0  0  0  0  0
   -1.8736   -0.3979    1.6748 N   0  3  0  0  0  0
   -0.3462   -0.4003    1.5046 C   0  0  0  0  0  0
    0.0879    0.0955    0.0972 C   0  0  2  0  0  0
    1.6161   -0.0724   -0.1241 C   0  0  0  0  0  0
   -0.3134    1.4969   -0.0726 N   0  0  0  0  0  0
   -0.2685    1.9572   -1.4543 C   0  0  0  0  0  0
   -0.4396   -0.5002   -0.6511 H   0  0  0  0  0  0
   -2.1229   -0.7262    2.5968 H   0  0  0  0  0  0
    0.0302    0.2226    2.3173 H   0  0  0  0  0  0
   -0.0759   -1.4400    1.6908 H   0  0  0  0  0  0
    2.1574    0.5484    0.5897 H   0  0  0  0  0  0
    1.9047    0.3156   -1.1004 H   0  0  0  0  0  0
    0.2933    2.0836    0.4839 H   0  0  0  0  0  0
   -0.6619    2.9723   -1.5092 H   0  0  0  0  0  0
   -0.8770    1.3250   -2.1022 H   0  0  0  0  0  0
    0.7488    1.9869   -1.8430 H   0  0  0  0  0  0
   -2.3008   -0.9995    0.9853 H   0  0  0  0  0  0
   -2.2296    0.5397    1.5527 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 52  1  0  0  0
 36 53  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 42  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 41 49  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
M  CHG  1  36   1
M  END
> <s_m_entry_id>
7080

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34093.0851550795

> <r_psp_Prime_Solv_GB>
-5268.90642301364

> <r_psp_Prime_Coulomb>
-26398.5744944955

> <r_psp_Prime_vdW>
-4027.72925409014

> <r_psp_Prime_Covalent>
4428.28115303378

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.79015824165

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-551.214778633278

> <r_psp_Prime_Packing>
-57.7433080787511

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.382391427641

> <r_psp_Prime_Bond_SGB>
49965.1750120935

> <r_psp_Prime_Angle_Covalent>
2230.81884241278

> <r_psp_Prime_Angle_SGB>
-21645.5651283234

> <r_psp_Prime_Torsion_Covalent>
1730.07991919336

> <r_psp_Prime_NB14_LJ>
4240.33180732617

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25601.4721766255

> <r_psp_Prime_NB14_SGB>
-15629.1829493569

> <r_psp_Prime_NBShort_LJ>
-7853.57472427691

> <r_psp_Prime_NBShort_Lipo>
-2176.79015824165

> <r_psp_Prime_NBShort_Elec>
-53061.17825636

> <r_psp_Prime_NBShort_SGB>
17996.2173017758

> <r_psp_Prime_NBLong_LJ>
-414.486337139401

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1061.13158523892

> <r_psp_Prime_NBLong_SGB>
-1218.1777456703

> <r_psp_Prime_Self_SGB>
-34737.3729135324

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
4

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NAQEhdKFtDSDJdW05IMl0pW05IXVtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_epik_Ionization_Penalty>
  0.2436

> <r_epik_Ionization_Penalty_Charging>
  0.0035

> <r_epik_Ionization_Penalty_Neutral>
  0.2401

> <r_epik_State_Penalty>
  0.4892

> <r_epik_Charging_Adjusted_Penalty>
0.49275486519236

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
38.477051

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,96364848-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2217

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.11707552559755

> <r_i_glide_ligand_efficiency>
-0.296544813566565

> <r_i_glide_ligand_efficiency_sa>
-0.855383258980385

> <r_i_glide_ligand_efficiency_ln>
-1.70344275459104

> <r_i_glide_gscore>
-7.60627552559755

> <r_i_glide_evdw>
-16.8968296051025

> <r_i_glide_ecoul>
-8.26369380950928

> <r_i_glide_energy>
-25.1605234146118

> <r_i_glide_einternal>
6.52351951599121

> <r_i_glide_emodel>
-25.2688236818471

> <i_i_glide_confnum>
178

> <i_i_glide_posenum>
115

> <r_i_glide_eff_state_penalty>
0.4892

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
96364848

> <s_rge_R1_s_m_title>
96364848

> <s_rge_R1_s_m_entry_id>
17810

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.922

> <s_rge_R1_s_m_smiles>
[*]CC(CN)NC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
760

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
922

> <r_rge_R1_r_sd_MW>
88.1515

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
38.05

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.6673

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NCC(C)NC

> <i_rge_R1_i_sd_canvasUID>
863

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NCC(C)NC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
211e8c85205d6387a29f2fc647c99111cd2fc8e9f5bacd6d1d3eb90a

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-27.6856505744436

> <r_psp_MMGBSA_dG_Bind_Coulomb>
44.1049475930558

> <r_psp_MMGBSA_dG_Bind_Covalent>
13.3370691851042

> <r_psp_MMGBSA_dG_Bind_Hbond>
-1.11717355009671

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.7230831531433

> <r_psp_MMGBSA_dG_Bind_Packing>
-1.89866565154218

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-40.2919045593053

> <r_psp_MMGBSA_dG_Bind_vdW>
-17.0968404384312

> <r_psp_Lig_Strain_Energy>
18.337009510642

> <r_psp_Lig_Strain_Coulomb>
-1.9751229224797

> <r_psp_Lig_Strain_Covalent>
13.3372700532166

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.112316197064615

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
2.20755799929799

> <r_psp_Lig_Strain_vdW>
4.87962057767175

> <r_psp_Ligand_Energy>
29.8515362286936

> <r_psp_Ligand_Coulomb>
16.2363718544115

> <r_psp_Ligand_Covalent>
24.5375580272687

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.54244275102465

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-22.062738091744

> <r_psp_Ligand_vdW>
12.682787189782

> <r_psp_Complex_Energy>
-34093.0851550795

> <r_psp_Complex_Coulomb>
-26398.5744944955

> <r_psp_Complex_Covalent>
4428.28115303378

> <r_psp_Complex_Hbond>
-551.214778633278

> <r_psp_Complex_Lipo>
-2176.79015824165

> <r_psp_Complex_Packing>
-57.7433080787511

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5268.90642301364

> <r_psp_Complex_vdW>
-4027.72925409014

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-46.0226600850365

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
46.0800705154943

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-1.11717355009648

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.6107669560738

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-1.89866565154223

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-42.4994625586014

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-21.9764610161074

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.15356877393515

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.73035316090272

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-6.62644659418807

> <r_i_glide_lipo>
-3.83944594470133

> <r_i_glide_hbond>
-0.36

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.12629927773105

> <r_i_glide_erotb>
0.865787345724066

> <r_i_glide_esite>
-0.0619220972077091

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2384

> <i_qp_#stars>
0

> <i_qp_#amine>
2

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   328.456

> <r_qp_dipole>
     6.172

> <r_qp_SASA>
   646.217

> <r_qp_FOSA>
   366.129

> <r_qp_FISA>
   119.155

> <r_qp_PISA>
   160.933

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1138.724

> <r_qp_donorHB>
     5.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0334484

> <r_qp_ACxDN^.5/SA>
   0.0173012

> <r_qp_glob>
   0.8160795

> <r_qp_QPpolrz>
    36.460

> <r_qp_QPlogPC16>
    11.897

> <r_qp_QPlogPoct>
    22.048

> <r_qp_QPlogPw>
    13.883

> <r_qp_QPlogPo/w>
     1.867

> <r_qp_QPlogS>
    -1.988

> <r_qp_CIQPlogS>
    -1.948

> <r_qp_QPlogHERG>
    -6.728

> <r_qp_QPPCaco>
    45.683

> <r_qp_QPlogBB>
    -0.254

> <r_qp_QPPMDCK>
    21.551

> <r_qp_QPlogKp>
    -6.602

> <r_qp_IP(eV)>
     8.450

> <r_qp_EA(eV)>
     0.511

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.115

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    67.583

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    87.983

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.000845107758362342

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,96364848
                    3D
 Structure written by MMmdl.
 53 55  0  0  1  0            999 V2000
    2.7055    4.7101   -1.1156 C   0  0  0  0  0  0
    2.6697    3.5036   -0.4077 C   0  0  0  0  0  0
    2.0368    2.3329   -0.9144 C   0  0  0  0  0  0
    1.4387    2.3999   -2.1870 C   0  0  0  0  0  0
    1.4750    3.5983   -2.8970 C   0  0  0  0  0  0
    2.0939    4.7273   -2.3688 C   0  0  0  0  0  0
    2.1867    1.2941    0.0794 C   0  0  0  0  0  0
    2.9237    1.8498    1.1388 C   0  0  0  0  0  0
    3.1771    3.1689    0.8247 N   0  0  0  0  0  0
    3.2850    1.2852    2.4204 C   0  0  0  0  0  0
    4.4298    1.7667    2.9450 N   0  0  0  0  0  0
    2.5863    0.4330    2.9690 O   0  0  0  0  0  0
    5.0072    1.3825    4.2351 C   0  0  0  0  0  0
    6.5161    1.7106    4.3447 C   0  0  0  0  0  0
    7.1350    1.3274    5.7033 C   0  0  0  0  0  0
    6.3355    1.8949    6.8873 C   0  0  0  0  0  0
    4.8613    1.4645    6.8201 C   0  0  0  0  0  0
    4.2006    1.8427    5.4795 C   0  0  0  0  0  0
    3.1860    5.5928   -0.7199 H   0  0  0  0  0  0
    0.9561    1.5355   -2.6181 H   0  0  0  0  0  0
    1.0165    3.6525   -3.8738 H   0  0  0  0  0  0
    2.1028    5.6397   -2.9471 H   0  0  0  0  0  0
    3.6730    3.7803    1.4573 H   0  0  0  0  0  0
    4.9123    2.5020    2.4496 H   0  0  0  0  0  0
    4.9716    0.2903    4.2656 H   0  0  0  0  0  0
    7.0692    1.2150    3.5453 H   0  0  0  0  0  0
    6.6546    2.7843    4.2066 H   0  0  0  0  0  0
    7.1797    0.2402    5.7855 H   0  0  0  0  0  0
    8.1672    1.6764    5.7515 H   0  0  0  0  0  0
    6.7775    1.5628    7.8275 H   0  0  0  0  0  0
    6.4007    2.9842    6.8869 H   0  0  0  0  0  0
    4.7944    0.3847    6.9625 H   0  0  0  0  0  0
    4.3062    1.9124    7.6455 H   0  0  0  0  0  0
    4.0990    2.9289    5.4506 H   0  0  0  0  0  0
    3.1907    1.4313    5.4552 H   0  0  0  0  0  0
   -0.4780    0.5195    2.0584 N   0  3  0  0  0  0
   -0.5214   -0.5941    1.0026 C   0  0  0  0  0  0
    0.2359   -0.2038   -0.2958 C   0  0  2  0  0  0
   -0.0927   -1.1911   -1.4359 C   0  0  0  0  0  0
    1.6863    0.0186   -0.1242 N   0  0  0  0  0  0
    2.4815   -1.1573    0.2341 C   0  0  0  0  0  0
   -0.1914    0.7416   -0.6348 H   0  0  0  0  0  0
   -0.9868    0.2392    2.8845 H   0  0  0  0  0  0
   -0.1027   -1.4700    1.4997 H   0  0  0  0  0  0
   -1.5881   -0.7475    0.8351 H   0  0  0  0  0  0
   -1.1554   -1.1615   -1.6793 H   0  0  0  0  0  0
    0.1459   -2.2230   -1.1785 H   0  0  0  0  0  0
    0.4502   -0.9397   -2.3480 H   0  0  0  0  0  0
    3.5060   -1.0686   -0.1298 H   0  0  0  0  0  0
    2.0811   -2.0584   -0.2268 H   0  0  0  0  0  0
    2.4550   -1.3619    1.3027 H   0  0  0  0  0  0
   -0.8879    1.3663    1.6911 H   0  0  0  0  0  0
    0.4815    0.7073    2.3159 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 52  1  0  0  0
 36 53  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 42  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 41 49  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
M  CHG  1  36   1
M  END
> <s_m_entry_id>
7136

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34110.4399359373

> <r_psp_Prime_Solv_GB>
-5259.13981045083

> <r_psp_Prime_Coulomb>
-26426.1248185942

> <r_psp_Prime_vdW>
-4026.99564612042

> <r_psp_Prime_Covalent>
4431.82120280278

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2180.33096335103

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.98674041487

> <r_psp_Prime_Packing>
-58.2752682483058

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.850012923181

> <r_psp_Prime_Bond_SGB>
49965.0379137648

> <r_psp_Prime_Angle_Covalent>
2228.57130252493

> <r_psp_Prime_Angle_SGB>
-21651.3058023911

> <r_psp_Prime_Torsion_Covalent>
1734.39988735467

> <r_psp_Prime_NB14_LJ>
4243.83446060279

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25562.3320658934

> <r_psp_Prime_NB14_SGB>
-15624.8001039759

> <r_psp_Prime_NBShort_LJ>
-7856.21190333406

> <r_psp_Prime_NBShort_Lipo>
-2180.33096335103

> <r_psp_Prime_NBShort_Elec>
-53036.6528458031

> <r_psp_Prime_NBShort_SGB>
17995.0312041071

> <r_psp_Prime_NBLong_LJ>
-414.618203389145

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1048.1959613155

> <r_psp_Prime_NBLong_SGB>
-1207.33802050245

> <r_psp_Prime_Self_SGB>
-34735.7650014533

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
60

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oW0NIM10pW0NAQEhdKFtDSDNdKVtDSDJdW05IMl0pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0009

> <r_epik_Ionization_Penalty_Charging>
  0.0008

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.000812708184613534

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
41.838796

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,96364848-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2218

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.54856232819073

> <r_i_glide_ligand_efficiency>
-0.356190097007947

> <r_i_glide_ligand_efficiency_sa>
-1.02743002762652

> <r_i_glide_ligand_efficiency_ln>
-2.04606323310076

> <r_i_glide_gscore>
-8.54856232819073

> <r_i_glide_evdw>
-27.3969879150391

> <r_i_glide_ecoul>
-4.29784154891968

> <r_i_glide_energy>
-31.6948294639587

> <r_i_glide_einternal>
8.06894493103027

> <r_i_glide_emodel>
-35.7405549266695

> <i_i_glide_confnum>
127

> <i_i_glide_posenum>
178

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
96364848

> <s_rge_R1_s_m_title>
96364848

> <s_rge_R1_s_m_entry_id>
17811

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.922

> <s_rge_R1_s_m_smiles>
[*]N(C)C(C)CN

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
760

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
922

> <r_rge_R1_r_sd_MW>
88.1515

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
38.05

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.6673

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NCC(C)NC

> <i_rge_R1_i_sd_canvasUID>
863

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NCC(C)NC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
8df340d9e5e6eda2b8d0a73d2fcb3681ecdca4c9bc3684f87d39b0fd

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-29.1303046692847

> <r_psp_MMGBSA_dG_Bind_Coulomb>
40.7081128086247

> <r_psp_MMGBSA_dG_Bind_Covalent>
10.9734616811747

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.88913533168909

> <r_psp_MMGBSA_dG_Bind_Lipo>
-27.9735520004861

> <r_psp_MMGBSA_dG_Bind_Packing>
-2.4306258210969

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-33.1750972475056

> <r_psp_MMGBSA_dG_Bind_vdW>
-16.3434687582285

> <r_psp_Lig_Strain_Energy>
22.29635645424

> <r_psp_Lig_Strain_Coulomb>
2.20766699545787

> <r_psp_Lig_Strain_Covalent>
10.9736625492894

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.169208815225835

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.40100499039228

> <r_psp_Lig_Strain_vdW>
10.6852407151109

> <r_psp_Ligand_Energy>
13.9414094658312

> <r_psp_Ligand_Coulomb>
-7.91711745986531

> <r_psp_Ligand_Covalent>
30.4412153001944

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.83277901306263

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-19.4129328407382

> <r_psp_Ligand_vdW>
12.6630234793029

> <r_psp_Complex_Energy>
-34110.4399359373

> <r_psp_Complex_Coulomb>
-26426.1248185942

> <r_psp_Complex_Covalent>
4431.82120280278

> <r_psp_Complex_Hbond>
-550.98674041487

> <r_psp_Complex_Lipo>
-2180.33096335103

> <r_psp_Complex_Packing>
-58.2752682483058

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5259.13981045083

> <r_psp_Complex_vdW>
-4026.99564612042

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-51.426661123478

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
38.5004458131261

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.00020086811400688

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.889135331688863

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-27.8043431852552

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-2.43062582109695

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-31.7740922571111

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-27.028709473344

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.21376269455353

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.82064404183029

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-6.97221860994039

> <r_i_glide_lipo>
-4.67450406023547

> <r_i_glide_hbond>
-0.2

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.43446156760147

> <r_i_glide_erotb>
0.865787345724066

> <r_i_glide_esite>
-0.0908584179879513

> <i_psp_ExecuteFunction_Internal_Entry_Index>
991

> <i_qp_#stars>
1

> <i_qp_#amine>
2

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   328.456

> <r_qp_dipole>
     6.934

> <r_qp_SASA>
   636.802

> <r_qp_FOSA>
   402.907

> <r_qp_FISA>
    75.414

> <r_qp_PISA>
   158.481

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1126.970

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0426653

> <r_qp_ACxDN^.5/SA>
   0.0141331

> <r_qp_glob>
   0.8224359

> <r_qp_QPpolrz>
    36.608

> <r_qp_QPlogPC16>
    11.232

> <r_qp_QPlogPoct>
    20.336

> <r_qp_QPlogPw>
    11.810

> <r_qp_QPlogPo/w>
     2.493

> <r_qp_QPlogS>
    -2.319

> <r_qp_CIQPlogS>
    -2.223

> <r_qp_QPlogHERG>
    -6.613

> <r_qp_QPPCaco>
   118.727

> <r_qp_QPlogBB>
     0.256

> <r_qp_QPPMDCK>
    60.507

> <r_qp_QPlogKp>
    -5.900

> <r_qp_IP(eV)>
     7.803

> <r_qp_EA(eV)>
     0.429

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.305

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    78.673

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    74.551

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00198284892507185

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,96364848
                    3D
 Structure written by MMmdl.
 53 55  0  0  1  0            999 V2000
    6.6605    2.2972    0.9840 C   0  0  0  0  0  0
    5.6180    1.3748    1.1267 C   0  0  0  0  0  0
    4.2486    1.7622    1.1521 C   0  0  0  0  0  0
    3.9391    3.1277    1.0250 C   0  0  0  0  0  0
    4.9741    4.0501    0.8819 C   0  0  0  0  0  0
    6.3043    3.6403    0.8627 C   0  0  0  0  0  0
    3.4575    0.5696    1.3187 C   0  0  0  0  0  0
    4.3564   -0.5045    1.3609 C   0  0  0  0  0  0
    5.6344    0.0080    1.2661 N   0  0  0  0  0  0
    4.0719   -1.9176    1.5321 C   0  0  0  0  0  0
    5.1121   -2.7444    1.2988 N   0  0  0  0  0  0
    2.9493   -2.3158    1.8470 O   0  0  0  0  0  0
    5.0886   -4.2043    1.4126 C   0  0  0  0  0  0
    6.2257   -4.8899    0.6171 C   0  0  0  0  0  0
    6.2309   -6.4262    0.7430 C   0  0  0  0  0  0
    6.1907   -6.8906    2.2078 C   0  0  0  0  0  0
    4.9894   -6.2845    2.9513 C   0  0  0  0  0  0
    4.9602   -4.7458    2.8616 C   0  0  0  0  0  0
    7.6968    1.9930    0.9669 H   0  0  0  0  0  0
    2.9136    3.4658    1.0391 H   0  0  0  0  0  0
    4.7409    5.1005    0.7853 H   0  0  0  0  0  0
    7.0808    4.3830    0.7511 H   0  0  0  0  0  0
    6.4503   -0.5855    1.2957 H   0  0  0  0  0  0
    6.0134   -2.3355    1.1028 H   0  0  0  0  0  0
    4.1767   -4.5322    0.9063 H   0  0  0  0  0  0
    6.1662   -4.6159   -0.4374 H   0  0  0  0  0  0
    7.1848   -4.5223    0.9860 H   0  0  0  0  0  0
    5.3702   -6.8344    0.2109 H   0  0  0  0  0  0
    7.1130   -6.8353    0.2485 H   0  0  0  0  0  0
    6.1446   -7.9796    2.2515 H   0  0  0  0  0  0
    7.1159   -6.6035    2.7100 H   0  0  0  0  0  0
    4.0656   -6.6868    2.5326 H   0  0  0  0  0  0
    5.0061   -6.5937    3.9971 H   0  0  0  0  0  0
    5.7896   -4.3588    3.4558 H   0  0  0  0  0  0
    4.0435   -4.3813    3.3269 H   0  0  0  0  0  0
   -2.0119    0.0301   -1.5285 N   0  3  0  0  0  0
   -0.4926   -0.1112   -1.3678 C   0  0  0  0  0  0
   -0.0728   -0.0037    0.1172 C   0  0  1  0  0  0
   -0.5084   -1.2310    0.9563 C   0  0  0  0  0  0
    1.3812    0.1420    0.1203 N   0  0  0  0  0  0
    1.9440    0.5430    1.4039 C   0  0  0  0  0  0
   -0.5024    0.9064    0.5415 H   0  0  0  0  0  0
   -2.2657   -0.0331   -2.5040 H   0  0  0  0  0  0
   -0.2425   -1.0710   -1.8226 H   0  0  0  0  0  0
   -0.1000    0.6997   -1.9836 H   0  0  0  0  0  0
   -1.5810   -1.4091    0.8803 H   0  0  0  0  0  0
   -0.2959   -1.1009    2.0169 H   0  0  0  0  0  0
   -0.0040   -2.1406    0.6267 H   0  0  0  0  0  0
    1.6564    0.8086   -0.5868 H   0  0  0  0  0  0
    1.6386   -0.1502    2.1858 H   0  0  0  0  0  0
    1.5404    1.5148    1.6911 H   0  0  0  0  0  0
   -2.3168    0.9229   -1.1683 H   0  0  0  0  0  0
   -2.4835   -0.7043   -1.0200 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 52  1  0  0  0
 36 53  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 42  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 49  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
M  CHG  1  36   1
M  END
> <s_m_entry_id>
7094

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34133.104799096

> <r_psp_Prime_Solv_GB>
-5249.66641336705

> <r_psp_Prime_Coulomb>
-26435.2920209826

> <r_psp_Prime_vdW>
-4056.44148183257

> <r_psp_Prime_Covalent>
4430.03744642751

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.04995403747

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.439841316197

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.913302364753

> <r_psp_Prime_Bond_SGB>
49976.6035578995

> <r_psp_Prime_Angle_Covalent>
2223.74636232687

> <r_psp_Prime_Angle_SGB>
-21658.7507753312

> <r_psp_Prime_Torsion_Covalent>
1739.37778173589

> <r_psp_Prime_NB14_LJ>
4241.4203340793

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25538.874543271

> <r_psp_Prime_NB14_SGB>
-15619.2799571888

> <r_psp_Prime_NBShort_LJ>
-7883.24618672112

> <r_psp_Prime_NBShort_Lipo>
-2175.04995403747

> <r_psp_Prime_NBShort_Elec>
-53028.6077483063

> <r_psp_Prime_NBShort_SGB>
17999.2080402633

> <r_psp_Prime_NBLong_LJ>
-414.61562919075

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1054.44118405265

> <r_psp_Prime_NBLong_SGB>
-1202.3938593098

> <r_psp_Prime_Self_SGB>
-34745.0534197001

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
18

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW05IXVtDQEhdKFtDSDNdKVtDSDJdW05IMl0pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_epik_Ionization_Penalty>
  0.0665

> <r_epik_Ionization_Penalty_Charging>
  0.0027

> <r_epik_Ionization_Penalty_Neutral>
  0.0638

> <r_epik_State_Penalty>
  0.1190

> <r_epik_Charging_Adjusted_Penalty>
0.12167007743323

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
39.009542

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,96364848-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2221

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.1708643133651

> <r_i_glide_ligand_efficiency>
-0.298786013056879

> <r_i_glide_ligand_efficiency_sa>
-0.861847996977295

> <r_i_glide_ligand_efficiency_ln>
-1.71631687971045

> <r_i_glide_gscore>
-7.2898643133651

> <r_i_glide_evdw>
-39.1905174255371

> <r_i_glide_ecoul>
-2.7105016708374

> <r_i_glide_energy>
-41.9010190963745

> <r_i_glide_einternal>
6.553626537323

> <r_i_glide_emodel>
-58.1333704504961

> <i_i_glide_confnum>
114

> <i_i_glide_posenum>
114

> <r_i_glide_eff_state_penalty>
0.119

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
96364848

> <s_rge_R1_s_m_title>
96364848

> <s_rge_R1_s_m_entry_id>
17812

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.922

> <s_rge_R1_s_m_smiles>
[*]CNC(C)CN

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
760

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
922

> <r_rge_R1_r_sd_MW>
88.1515

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
38.05

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.6673

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NCC(C)NC

> <i_rge_R1_i_sd_canvasUID>
863

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NCC(C)NC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
1bc35c03e6f11c74e90a9dec234d41bf78e380e74dabac0fcf577cd0

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-40.4019398857345

> <r_psp_MMGBSA_dG_Bind_Coulomb>
41.241734422998

> <r_psp_MMGBSA_dG_Bind_Covalent>
8.77342925924313

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.342236233016024

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.1508826945083

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-20.5670594151143

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.3569252252473

> <r_psp_Lig_Strain_Energy>
12.6188913859745

> <r_psp_Lig_Strain_Coulomb>
1.37908575939401

> <r_psp_Lig_Strain_Covalent>
8.77363012735819

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0898937508698903

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.27754982902178

> <r_psp_Lig_Strain_vdW>
2.27851942107032

> <r_psp_Ligand_Energy>
2.54818152357811

> <r_psp_Ligand_Coulomb>
-17.617941462621

> <r_psp_Ligand_Covalent>
30.8574913468576

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.37443900548363

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-22.5475735893453

> <r_psp_Ligand_vdW>
13.2306442341705

> <r_psp_Complex_Energy>
-34133.104799096

> <r_psp_Complex_Coulomb>
-26435.2920209826

> <r_psp_Complex_Covalent>
4430.03744642751

> <r_psp_Complex_Hbond>
-550.439841316197

> <r_psp_Complex_Lipo>
-2175.04995403747

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5249.66641336705

> <r_psp_Complex_vdW>
-4056.44148183257

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-53.0208312716568

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
39.8626486635658

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.00020086811400688

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.342236233015797

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.0609889436332

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-20.8446092441336

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.635444646322

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.6834141619056

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.5251212428584

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.6700381388743

> <r_i_glide_lipo>
-4.05083983032592

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.91186817600559

> <r_i_glide_erotb>
1.03894481486888

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2372

> <i_qp_#stars>
0

> <i_qp_#amine>
2

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   328.456

> <r_qp_dipole>
     5.911

> <r_qp_SASA>
   665.828

> <r_qp_FOSA>
   382.459

> <r_qp_FISA>
   103.940

> <r_qp_PISA>
   179.429

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1155.824

> <r_qp_donorHB>
     5.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0302267

> <r_qp_ACxDN^.5/SA>
   0.0167916

> <r_qp_glob>
   0.7999523

> <r_qp_QPpolrz>
    37.321

> <r_qp_QPlogPC16>
    12.094

> <r_qp_QPlogPoct>
    22.199

> <r_qp_QPlogPw>
    13.953

> <r_qp_QPlogPo/w>
     2.083

> <r_qp_QPlogS>
    -2.309

> <r_qp_CIQPlogS>
    -1.948

> <r_qp_QPlogHERG>
    -7.077

> <r_qp_QPPCaco>
    63.685

> <r_qp_QPlogBB>
    -0.144

> <r_qp_QPPMDCK>
    30.861

> <r_qp_QPlogKp>
    -6.256

> <r_qp_IP(eV)>
     8.452

> <r_qp_EA(eV)>
     0.446

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.143

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    71.430

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    87.208

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.000894900899774961

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,96370904
                    3D
 Structure written by MMmdl.
 50 52  0  0  1  0            999 V2000
    3.2119    0.8362   -4.6947 C   0  0  0  0  0  0
    2.8069    1.1333   -3.3886 C   0  0  0  0  0  0
    2.2567    0.1559   -2.5144 C   0  0  0  0  0  0
    2.1135   -1.1594   -2.9907 C   0  0  0  0  0  0
    2.5128   -1.4605   -4.2917 C   0  0  0  0  0  0
    3.0511   -0.4816   -5.1223 C   0  0  0  0  0  0
    1.9612    0.8008   -1.2596 C   0  0  0  0  0  0
    2.3186    2.1497   -1.4089 C   0  0  0  0  0  0
    2.8279    2.3108   -2.6824 N   0  0  0  0  0  0
    2.2133    3.2382   -0.4512 C   0  0  0  0  0  0
    2.5916    4.4493   -0.9116 N   0  0  0  0  0  0
    1.8127    3.0531    0.6982 O   0  0  0  0  0  0
    2.5582    5.7028   -0.1550 C   0  0  0  0  0  0
    3.4760    6.7949   -0.7565 C   0  0  0  0  0  0
    3.4361    8.1306    0.0118 C   0  0  0  0  0  0
    2.0006    8.6374    0.2237 C   0  0  0  0  0  0
    1.1340    7.5781    0.9236 C   0  0  0  0  0  0
    1.1359    6.2309    0.1745 C   0  0  0  0  0  0
    3.6300    1.5864   -5.3498 H   0  0  0  0  0  0
    1.6991   -1.9324   -2.3607 H   0  0  0  0  0  0
    2.4044   -2.4697   -4.6616 H   0  0  0  0  0  0
    3.3513   -0.7505   -6.1246 H   0  0  0  0  0  0
    3.1586    3.2050   -3.0140 H   0  0  0  0  0  0
    2.8259    4.5352   -1.8890 H   0  0  0  0  0  0
    3.0113    5.4822    0.8151 H   0  0  0  0  0  0
    4.5060    6.4379   -0.8038 H   0  0  0  0  0  0
    3.1622    6.9925   -1.7829 H   0  0  0  0  0  0
    3.9211    8.0038    0.9810 H   0  0  0  0  0  0
    4.0193    8.8824   -0.5216 H   0  0  0  0  0  0
    2.0140    9.5551    0.8129 H   0  0  0  0  0  0
    1.5569    8.8979   -0.7384 H   0  0  0  0  0  0
    1.5016    7.4253    1.9394 H   0  0  0  0  0  0
    0.1113    7.9434    1.0250 H   0  0  0  0  0  0
    0.5859    6.3647   -0.7583 H   0  0  0  0  0  0
    0.5822    5.4984    0.7633 H   0  0  0  0  0  0
   -1.0407   -3.0658    2.1494 C   0  0  0  0  0  0
   -0.5768   -2.1880    1.0821 N   0  0  0  0  0  0
   -0.7452   -0.8542    1.0624 C   0  0  0  0  0  0
   -1.3133   -0.2356    1.9666 O   0  0  0  0  0  0
   -0.1727   -0.1263   -0.1739 C   0  0  2  0  0  0
    1.3586    0.0820   -0.0572 C   0  0  0  0  0  0
   -0.8249    1.1252   -0.3374 O   0  0  0  0  0  0
   -0.3865   -0.7306   -1.0575 H   0  0  0  0  0  0
   -1.2225   -4.0644    1.7520 H   0  0  0  0  0  0
   -1.9689   -2.7102    2.5992 H   0  0  0  0  0  0
   -0.2844   -3.1431    2.9310 H   0  0  0  0  0  0
   -0.0774   -2.6268    0.3227 H   0  0  0  0  0  0
    1.8454   -0.8892    0.0452 H   0  0  0  0  0  0
    1.5908    0.5940    0.8765 H   0  0  0  0  0  0
   -1.7689    0.9696   -0.4156 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 46  1  0  0  0
 37 38  1  0  0  0
 37 47  1  0  0  0
 38 39  2  0  0  0
 38 40  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 41 48  1  0  0  0
 41 49  1  0  0  0
 42 50  1  0  0  0
M  END
> <s_m_entry_id>
7085

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34106.0894508291

> <r_psp_Prime_Solv_GB>
-5188.57541946345

> <r_psp_Prime_Coulomb>
-26458.498728205

> <r_psp_Prime_vdW>
-4062.32751202822

> <r_psp_Prime_Covalent>
4424.27270500306

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2174.42396022165

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.284001926281

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.537089550247

> <r_psp_Prime_Bond_SGB>
49997.7042302498

> <r_psp_Prime_Angle_Covalent>
2225.96457826988

> <r_psp_Prime_Angle_SGB>
-21653.2204759302

> <r_psp_Prime_Torsion_Covalent>
1729.77103718293

> <r_psp_Prime_NB14_LJ>
4240.25001739652

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25665.5491166839

> <r_psp_Prime_NB14_SGB>
-15654.4578577902

> <r_psp_Prime_NBShort_LJ>
-7887.39062428429

> <r_psp_Prime_NBShort_Lipo>
-2174.42396022165

> <r_psp_Prime_NBShort_Elec>
-53138.9200240794

> <r_psp_Prime_NBShort_SGB>
18047.8308049694

> <r_psp_Prime_NBLong_LJ>
-415.186905140442

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1014.87217919049

> <r_psp_Prime_NBLong_SGB>
-1165.16621084779

> <r_psp_Prime_Self_SGB>
-34761.2659101144

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
9

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NASF0oW09IXSlDKD1PKVtOSF1bQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF0zW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTM=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.704932

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,96370904-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1893

> <i_i_glide_rotatable_bonds>
8

> <r_i_docking_score>
-8.32878824378619

> <r_i_glide_ligand_efficiency>
-0.333151529751448

> <r_i_glide_ligand_efficiency_sa>
-0.974140981460771

> <r_i_glide_ligand_efficiency_ln>
-1.97417240742002

> <r_i_glide_gscore>
-8.32878824378619

> <r_i_glide_evdw>
-45.4093132019043

> <r_i_glide_ecoul>
-2.10230088233948

> <r_i_glide_energy>
-47.5116140842438

> <r_i_glide_einternal>
8.3062105178833

> <r_i_glide_emodel>
-66.7527173275343

> <i_i_glide_confnum>
198

> <i_i_glide_posenum>
247

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
96370904

> <s_rge_R1_s_m_title>
96370904

> <s_rge_R1_s_m_entry_id>
17564

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.819

> <s_rge_R1_s_m_smiles>
[*]CC(O)C(=O)NC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
674

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
819

> <r_rge_R1_r_sd_MW>
103.1198

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
49.33

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.814

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CNC(=O)C(C)O

> <i_rge_R1_i_sd_canvasUID>
760

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CNC(=O)C(C)O

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
220ded7ac9a6ba9ad469bb02e4ed88e0679429f644024ae265d6adaf

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-38.0416585098719

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.90526264029177

> <r_psp_MMGBSA_dG_Bind_Covalent>
8.27935103231357

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.186396843099715

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.9836062675158

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
32.4244016808289

> <r_psp_MMGBSA_dG_Bind_vdW>
-51.6701454720146

> <r_psp_Lig_Strain_Energy>
13.8164056446058

> <r_psp_Lig_Strain_Coulomb>
3.55804774726687

> <r_psp_Lig_Strain_Covalent>
8.27955190042555

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.339212904209532

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.41187766949233

> <r_psp_Lig_Strain_vdW>
3.05147076219621

> <r_psp_Ligand_Energy>
27.2032484145923

> <r_psp_Ligand_Coulomb>
5.32234837831284

> <r_psp_Ligand_Covalent>
25.5868281493346

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.91572161665214

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-14.4480407816924

> <r_psp_Ligand_vdW>
12.6578342852894

> <r_psp_Complex_Energy>
-34106.0894508291

> <r_psp_Complex_Coulomb>
-26458.498728205

> <r_psp_Complex_Covalent>
4424.27270500306

> <r_psp_Complex_Hbond>
-550.284001926281

> <r_psp_Complex_Lipo>
-2174.42396022165

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.57541946345

> <r_psp_Complex_vdW>
-4062.32751202822

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-51.8580641544322

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-8.46331038760036

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.186396843099487

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.3228191717203

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
33.8362793503229

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-54.7216162342152

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.52166634039488

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.28249951059232

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.0170130833515

> <r_i_glide_lipo>
-4.49779033274096

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.19417494883489

> <r_i_glide_erotb>
0.965330990614471

> <r_i_glide_esite>
-0.0163431603786728

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1350

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
1

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   343.425

> <r_qp_dipole>
     8.518

> <r_qp_SASA>
   665.673

> <r_qp_FOSA>
   367.006

> <r_qp_FISA>
   128.925

> <r_qp_PISA>
   169.743

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1157.618

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     6.700

> <r_qp_dip^2/V>
   0.0626801

> <r_qp_ACxDN^.5/SA>
   0.0201300

> <r_qp_glob>
   0.8009668

> <r_qp_QPpolrz>
    37.942

> <r_qp_QPlogPC16>
    11.991

> <r_qp_QPlogPoct>
    22.472

> <r_qp_QPlogPw>
    16.873

> <r_qp_QPlogPo/w>
     1.959

> <r_qp_QPlogS>
    -3.685

> <r_qp_CIQPlogS>
    -3.261

> <r_qp_QPlogHERG>
    -4.188

> <r_qp_QPPCaco>
   328.606

> <r_qp_QPlogBB>
    -1.138

> <r_qp_QPPMDCK>
   281.399

> <r_qp_QPlogKp>
    -2.722

> <r_qp_IP(eV)>
     8.444

> <r_qp_EA(eV)>
     0.449

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.256

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    83.458

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
    32.240

> <r_qp_PSA>
   108.228

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.134516643341917

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,96370904
                    3D
 Structure written by MMmdl.
 50 52  0  0  1  0            999 V2000
   -3.3591   -1.3766    0.1693 C   0  0  0  0  0  0
   -2.2102   -0.5818    0.0882 C   0  0  0  0  0  0
   -0.9020   -1.1384    0.0118 C   0  0  0  0  0  0
   -0.7637   -2.5372    0.0138 C   0  0  0  0  0  0
   -1.9062   -3.3305    0.0966 C   0  0  0  0  0  0
   -3.1737   -2.7595    0.1729 C   0  0  0  0  0  0
    0.0185   -0.0331   -0.0528 C   0  0  0  0  0  0
   -0.7304    1.1534   -0.0138 C   0  0  0  0  0  0
   -2.0574    0.7874    0.0572 N   0  0  0  0  0  0
   -0.3326    2.5443   -0.0976 C   0  0  0  0  0  0
    0.9903    2.7594    0.0187 N   0  0  0  0  0  0
   -1.1629    3.4453   -0.2339 O   0  0  0  0  0  0
    1.6689    4.0536   -0.0149 C   0  0  0  0  0  0
    3.0838    3.9958    0.6099 C   0  0  0  0  0  0
    3.8393    5.3380    0.5604 C   0  0  0  0  0  0
    3.8550    5.9438   -0.8521 C   0  0  0  0  0  0
    2.4299    6.0994   -1.4069 C   0  0  0  0  0  0
    1.6479    4.7711   -1.3909 C   0  0  0  0  0  0
   -4.3489   -0.9479    0.2258 H   0  0  0  0  0  0
    0.2129   -2.9954   -0.0434 H   0  0  0  0  0  0
   -1.8069   -4.4063    0.1013 H   0  0  0  0  0  0
   -4.0374   -3.4055    0.2353 H   0  0  0  0  0  0
   -2.7943    1.4778    0.0815 H   0  0  0  0  0  0
    1.5951    1.9508    0.0390 H   0  0  0  0  0  0
    1.1071    4.7083    0.6562 H   0  0  0  0  0  0
    3.0262    3.6522    1.6439 H   0  0  0  0  0  0
    3.6786    3.2598    0.0659 H   0  0  0  0  0  0
    3.3710    6.0415    1.2507 H   0  0  0  0  0  0
    4.8613    5.2005    0.9160 H   0  0  0  0  0  0
    4.3557    6.9125   -0.8349 H   0  0  0  0  0  0
    4.4410    5.3079   -1.5178 H   0  0  0  0  0  0
    1.8918    6.8417   -0.8153 H   0  0  0  0  0  0
    2.4684    6.4942   -2.4230 H   0  0  0  0  0  0
    2.0923    4.1117   -2.1382 H   0  0  0  0  0  0
    0.6214    4.9603   -1.7077 H   0  0  0  0  0  0
    1.9516   -0.1131   -1.5160 C   0  0  0  0  0  0
    1.3928   -0.1933   -0.1634 N   0  0  0  0  0  0
    2.1927   -0.4216    0.9173 C   0  0  0  0  0  0
    3.4153   -0.5461    0.7883 O   0  0  0  0  0  0
    1.5768   -0.5239    2.3428 C   0  0  2  0  0  0
    1.4890    0.8482    3.0368 C   0  0  0  0  0  0
    2.3846   -1.3620    3.1534 O   0  0  0  0  0  0
    0.5896   -0.9842    2.3161 H   0  0  0  0  0  0
    2.6796    0.6967   -1.5816 H   0  0  0  0  0  0
    1.1795    0.0722   -2.2643 H   0  0  0  0  0  0
    2.4536   -1.0454   -1.7782 H   0  0  0  0  0  0
    0.8061    1.5178    2.5158 H   0  0  0  0  0  0
    2.4609    1.3422    3.0893 H   0  0  0  0  0  0
    1.1147    0.7508    4.0567 H   0  0  0  0  0  0
    2.1706   -1.1955    4.0742 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 46  1  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 40  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 41 47  1  0  0  0
 41 48  1  0  0  0
 41 49  1  0  0  0
 42 50  1  0  0  0
M  END
> <s_m_entry_id>
7102

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34075.1476032226

> <r_psp_Prime_Solv_GB>
-5192.65848502901

> <r_psp_Prime_Coulomb>
-26436.2933937265

> <r_psp_Prime_vdW>
-4051.75054095012

> <r_psp_Prime_Covalent>
4425.80518305358

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.89285382076

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.104978762197

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
469.313750454677

> <r_psp_Prime_Bond_SGB>
49982.9217396176

> <r_psp_Prime_Angle_Covalent>
2222.23861074602

> <r_psp_Prime_Angle_SGB>
-21646.0082264085

> <r_psp_Prime_Torsion_Covalent>
1734.25282185288

> <r_psp_Prime_NB14_LJ>
4242.97686424925

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25658.6944565641

> <r_psp_Prime_NB14_SGB>
-15643.7300630795

> <r_psp_Prime_NBShort_LJ>
-7879.91345863335

> <r_psp_Prime_NBShort_Lipo>
-2173.89285382076

> <r_psp_Prime_NBShort_Elec>
-53115.8438911614

> <r_psp_Prime_NBShort_SGB>
18033.25401698

> <r_psp_Prime_NBLong_LJ>
-414.813946566017

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1020.85604087077

> <r_psp_Prime_NBLong_SGB>
-1167.54259629307

> <r_psp_Prime_Self_SGB>
-34751.5533558455

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
26

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oW0NIM10pQyg9TylbQ0BIXShbQ0gzXSlbT0hdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
46.350353

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,96370904-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1890

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.95869108098678

> <r_i_glide_ligand_efficiency>
-0.318347643239471

> <r_i_glide_ligand_efficiency_sa>
-0.930854154751707

> <r_i_glide_ligand_efficiency_ln>
-1.88644828891958

> <r_i_glide_gscore>
-7.95869108098678

> <r_i_glide_evdw>
-40.7096176147461

> <r_i_glide_ecoul>
-0.982476472854614

> <r_i_glide_energy>
-41.6920940876007

> <r_i_glide_einternal>
10.9145650863647

> <r_i_glide_emodel>
-55.1055028088845

> <i_i_glide_confnum>
81

> <i_i_glide_posenum>
120

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
96370904

> <s_rge_R1_s_m_title>
96370904

> <s_rge_R1_s_m_entry_id>
17563

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.819

> <s_rge_R1_s_m_smiles>
[*]N(C)C(=O)C(C)O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
674

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
819

> <r_rge_R1_r_sd_MW>
103.1198

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
49.33

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.814

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CNC(=O)C(C)O

> <i_rge_R1_i_sd_canvasUID>
760

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CNC(=O)C(C)O

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
5807238fa94a71052f362e153479e0efbefee591fdb00cbf0b33bfd8

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-41.4246579698884

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-8.38446213789575

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.42491470572895

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00737367901615471

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.9786945776259

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.7759282367961

> <r_psp_MMGBSA_dG_Bind_vdW>
-43.2549705177848

> <r_psp_Lig_Strain_Energy>
4.42440052170596

> <r_psp_Lig_Strain_Coulomb>
-6.06121053860501

> <r_psp_Lig_Strain_Covalent>
3.42511557384319

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0242664053662662

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
3.11205094101439

> <r_psp_Lig_Strain_vdW>
3.97271095081963

> <r_psp_Ligand_Energy>
61.5280954811332

> <r_psp_Ligand_Coulomb>
31.006882354416

> <r_psp_Ligand_Covalent>
31.97374252644

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.38952690565602

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-14.8826329032189

> <r_psp_Ligand_vdW>
14.8196304091522

> <r_psp_Complex_Energy>
-34075.1476032226

> <r_psp_Complex_Coulomb>
-26436.2933937265

> <r_psp_Complex_Covalent>
4425.80518305358

> <r_psp_Complex_Hbond>
-550.104978762197

> <r_psp_Complex_Lipo>
-2173.89285382076

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5192.65848502901

> <r_psp_Complex_vdW>
-4051.75054095012

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-45.8490584915417

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-2.32325159932952

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00737367901592734

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.9544281722547

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
25.6638772957831

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-47.2276814686093

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.65698631879553

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.4854794781933

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.81888533568832

> <r_i_glide_lipo>
-4.15254848651508

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.58862123342067

> <r_i_glide_erotb>
0.965330990614471

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1900

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   343.425

> <r_qp_dipole>
     3.725

> <r_qp_SASA>
   594.998

> <r_qp_FOSA>
   308.924

> <r_qp_FISA>
   129.802

> <r_qp_PISA>
   156.273

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1098.117

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     7.200

> <r_qp_dip^2/V>
   0.0126388

> <r_qp_ACxDN^.5/SA>
   0.0209593

> <r_qp_glob>
   0.8651313

> <r_qp_QPpolrz>
    36.075

> <r_qp_QPlogPC16>
    11.168

> <r_qp_QPlogPoct>
    20.186

> <r_qp_QPlogPw>
    13.480

> <r_qp_QPlogPo/w>
     2.268

> <r_qp_QPlogS>
    -3.799

> <r_qp_CIQPlogS>
    -3.810

> <r_qp_QPlogHERG>
    -4.460

> <r_qp_QPPCaco>
   582.089

> <r_qp_QPlogBB>
    -0.894

> <r_qp_QPPMDCK>
   275.633

> <r_qp_QPlogKp>
    -2.881

> <r_qp_IP(eV)>
     8.782

> <r_qp_EA(eV)>
     0.870

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.022

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    89.710

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    93.030

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0717542455960529

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,96370904
                    3D
 Structure written by MMmdl.
 50 52  0  0  1  0            999 V2000
    3.1459    3.7183    3.1228 C   0  0  0  0  0  0
    2.7488    2.4420    2.7087 C   0  0  0  0  0  0
    2.2946    2.1702    1.3878 C   0  0  0  0  0  0
    2.2427    3.2328    0.4687 C   0  0  0  0  0  0
    2.6375    4.5060    0.8760 C   0  0  0  0  0  0
    3.0797    4.7396    2.1750 C   0  0  0  0  0  0
    1.9744    0.7668    1.3124 C   0  0  0  0  0  0
    2.2408    0.2271    2.5778 C   0  0  0  0  0  0
    2.6918    1.2495    3.3883 N   0  0  0  0  0  0
    2.0394   -1.1327    3.0444 C   0  0  0  0  0  0
    2.5610   -1.4077    4.2577 N   0  0  0  0  0  0
    1.4390   -1.9652    2.3631 O   0  0  0  0  0  0
    2.4660   -2.6897    4.9593 C   0  0  0  0  0  0
    3.5378   -2.8555    6.0636 C   0  0  0  0  0  0
    3.4362   -4.1897    6.8288 C   0  0  0  0  0  0
    2.0177   -4.4466    7.3619 C   0  0  0  0  0  0
    0.9798   -4.3905    6.2298 C   0  0  0  0  0  0
    1.0397   -3.0651    5.4450 C   0  0  0  0  0  0
    3.4884    3.9140    4.1282 H   0  0  0  0  0  0
    1.8996    3.0708   -0.5425 H   0  0  0  0  0  0
    2.5994    5.3249    0.1726 H   0  0  0  0  0  0
    3.3778    5.7392    2.4563 H   0  0  0  0  0  0
    2.9344    1.0956    4.3560 H   0  0  0  0  0  0
    2.9865   -0.6546    4.7770 H   0  0  0  0  0  0
    2.7247   -3.4562    4.2239 H   0  0  0  0  0  0
    4.5374   -2.7610    5.6364 H   0  0  0  0  0  0
    3.4258   -2.0471    6.7879 H   0  0  0  0  0  0
    3.7284   -5.0075    6.1682 H   0  0  0  0  0  0
    4.1496   -4.1985    7.6538 H   0  0  0  0  0  0
    1.9765   -5.4176    7.8569 H   0  0  0  0  0  0
    1.7713   -3.7043    8.1229 H   0  0  0  0  0  0
    1.1480   -5.2229    5.5447 H   0  0  0  0  0  0
   -0.0215   -4.5331    6.6381 H   0  0  0  0  0  0
    0.6717   -2.2728    6.0987 H   0  0  0  0  0  0
    0.3507   -3.1225    4.6014 H   0  0  0  0  0  0
   -1.0036   -3.0503   -2.1718 C   0  0  0  0  0  0
   -0.5899   -2.1292   -1.1192 N   0  0  0  0  0  0
   -0.5905   -0.7883   -1.2202 C   0  0  0  0  0  0
   -0.9459   -0.1876   -2.2381 O   0  0  0  0  0  0
   -0.1015   -0.0254    0.0298 C   0  0  1  0  0  0
    1.4447    0.0649    0.0685 C   0  0  0  0  0  0
   -0.6667    1.2775    0.0470 O   0  0  0  0  0  0
   -0.4556   -0.5533    0.9172 H   0  0  0  0  0  0
   -1.6035   -3.8528   -1.7424 H   0  0  0  0  0  0
   -0.1266   -3.4966   -2.6409 H   0  0  0  0  0  0
   -1.5988   -2.5674   -2.9481 H   0  0  0  0  0  0
   -0.2675   -2.5485   -0.2588 H   0  0  0  0  0  0
    1.8127    0.5605   -0.8318 H   0  0  0  0  0  0
    1.8664   -0.9398    0.0162 H   0  0  0  0  0  0
   -1.6220    1.1945    0.0932 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 46  1  0  0  0
 37 38  1  0  0  0
 37 47  1  0  0  0
 38 39  2  0  0  0
 38 40  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 41 48  1  0  0  0
 41 49  1  0  0  0
 42 50  1  0  0  0
M  END
> <s_m_entry_id>
7087

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34112.4036113444

> <r_psp_Prime_Solv_GB>
-5192.15949346064

> <r_psp_Prime_Coulomb>
-26457.7649319646

> <r_psp_Prime_vdW>
-4063.35492568174

> <r_psp_Prime_Covalent>
4421.39686640131

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.45909098976

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.80950166139

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.136725044003

> <r_psp_Prime_Bond_SGB>
49990.2890187131

> <r_psp_Prime_Angle_Covalent>
2223.07758008868

> <r_psp_Prime_Angle_SGB>
-21651.9628773004

> <r_psp_Prime_Torsion_Covalent>
1731.18256126863

> <r_psp_Prime_NB14_LJ>
4240.54570076468

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25670.4541908564

> <r_psp_Prime_NB14_SGB>
-15647.4761693246

> <r_psp_Prime_NBShort_LJ>
-7888.61602108657

> <r_psp_Prime_NBShort_Lipo>
-2173.45909098976

> <r_psp_Prime_NBShort_Elec>
-53149.0880826996

> <r_psp_Prime_NBShort_SGB>
18039.8963390333

> <r_psp_Prime_NBLong_LJ>
-415.284605359853

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1020.86895987858

> <r_psp_Prime_NBLong_SGB>
-1167.23090195502

> <r_psp_Prime_Self_SGB>
-34755.6749026269

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
11

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NAQEhdKFtPSF0pQyg9TylbTkhdW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.42098

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,96370904-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1892

> <i_i_glide_rotatable_bonds>
8

> <r_i_docking_score>
-8.3012781944681

> <r_i_glide_ligand_efficiency>
-0.332051127778724

> <r_i_glide_ligand_efficiency_sa>
-0.970923386576815

> <r_i_glide_ligand_efficiency_ln>
-1.96765170132198

> <r_i_glide_gscore>
-8.3012781944681

> <r_i_glide_evdw>
-42.7358436584473

> <r_i_glide_ecoul>
-3.38148999214172

> <r_i_glide_energy>
-46.117333650589

> <r_i_glide_einternal>
4.10173511505127

> <r_i_glide_emodel>
-68.1960406379139

> <i_i_glide_confnum>
188

> <i_i_glide_posenum>
264

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
96370904

> <s_rge_R1_s_m_title>
96370904

> <s_rge_R1_s_m_entry_id>
17564

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.819

> <s_rge_R1_s_m_smiles>
[*]CC(O)C(=O)NC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
674

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
819

> <r_rge_R1_r_sd_MW>
103.1198

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
49.33

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.814

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CNC(=O)C(C)O

> <i_rge_R1_i_sd_canvasUID>
760

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CNC(=O)C(C)O

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
cdf205c1e4422a06a81bae74ef782d2c28c28e0c80b184a7f2af18af

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-42.1665263911782

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-0.400316112260043

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.75154679447496

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.711896578209348

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.5863278280872

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
27.9205068706888

> <r_psp_MMGBSA_dG_Bind_vdW>
-54.1400395377013

> <r_psp_Lig_Strain_Energy>
11.8522655926785

> <r_psp_Lig_Strain_Coulomb>
7.20745496288981

> <r_psp_Lig_Strain_Covalent>
6.75174766258838

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.027479118482308

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-2.24378554278525

> <r_psp_Lig_Strain_vdW>
0.164327628467813

> <r_psp_Ligand_Energy>
25.0139557805678

> <r_psp_Ligand_Coulomb>
1.55119809062595

> <r_psp_Ligand_Covalent>
24.2387937854207

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.34813082419302

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-13.5282199687357

> <r_psp_Ligand_vdW>
14.1003146974499

> <r_psp_Complex_Energy>
-34112.4036113444

> <r_psp_Complex_Coulomb>
-26457.7649319646

> <r_psp_Complex_Covalent>
4421.39686640131

> <r_psp_Complex_Hbond>
-550.80950166139

> <r_psp_Complex_Lipo>
-2173.45909098976

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5192.15949346064

> <r_psp_Complex_vdW>
-4063.35492568174

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-54.0187919838063

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-7.60777107518879

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.711896578209121

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.5588487095997

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
30.1642924134758

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-54.3043671661735

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.68666105564713

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.52999158347069

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.99473038353659

> <r_i_glide_lipo>
-3.92593816255339

> <r_i_glide_hbond>
-0.32

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.37665534078556

> <r_i_glide_erotb>
0.965330990614471

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1391

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
1

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   343.425

> <r_qp_dipole>
    10.075

> <r_qp_SASA>
   656.895

> <r_qp_FOSA>
   368.128

> <r_qp_FISA>
   118.366

> <r_qp_PISA>
   170.401

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1150.658

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     6.700

> <r_qp_dip^2/V>
   0.0882189

> <r_qp_ACxDN^.5/SA>
   0.0203990

> <r_qp_glob>
   0.8084131

> <r_qp_QPpolrz>
    37.670

> <r_qp_QPlogPC16>
    11.848

> <r_qp_QPlogPoct>
    22.704

> <r_qp_QPlogPw>
    16.796

> <r_qp_QPlogPo/w>
     1.999

> <r_qp_QPlogS>
    -3.541

> <r_qp_CIQPlogS>
    -3.261

> <r_qp_QPlogHERG>
    -4.070

> <r_qp_QPPCaco>
   412.674

> <r_qp_QPlogBB>
    -1.006

> <r_qp_QPPMDCK>
   361.034

> <r_qp_QPlogKp>
    -2.525

> <r_qp_IP(eV)>
     8.374

> <r_qp_EA(eV)>
     0.435

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.265

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    85.465

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
    32.390

> <r_qp_PSA>
   107.124

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.295196795073244

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,96370904
                    3D
 Structure written by MMmdl.
 50 52  0  0  1  0            999 V2000
   -3.3749   -1.4506    0.0181 C   0  0  0  0  0  0
   -2.2331   -0.6431   -0.0293 C   0  0  0  0  0  0
   -0.9183   -1.1846   -0.0992 C   0  0  0  0  0  0
   -0.7662   -2.5817   -0.1268 C   0  0  0  0  0  0
   -1.9017   -3.3880   -0.0775 C   0  0  0  0  0  0
   -3.1759   -2.8313   -0.0061 C   0  0  0  0  0  0
   -0.0082   -0.0699   -0.1259 C   0  0  0  0  0  0
   -0.7707    1.1093   -0.0774 C   0  0  0  0  0  0
   -2.0943    0.7277   -0.0288 N   0  0  0  0  0  0
   -0.3894    2.5069   -0.1243 C   0  0  0  0  0  0
    0.9309    2.7353   -0.0083 N   0  0  0  0  0  0
   -1.2311    3.4013   -0.2326 O   0  0  0  0  0  0
    1.5951    4.0373   -0.0067 C   0  0  0  0  0  0
    3.0136    3.9755    0.6100 C   0  0  0  0  0  0
    3.7553    5.3261    0.5978 C   0  0  0  0  0  0
    3.7592    5.9735   -0.7963 C   0  0  0  0  0  0
    2.3303    6.1301   -1.3415 C   0  0  0  0  0  0
    1.5601    4.7948   -1.3608 C   0  0  0  0  0  0
   -4.3697   -1.0330    0.0700 H   0  0  0  0  0  0
    0.2157   -3.0285   -0.1808 H   0  0  0  0  0  0
   -1.7921   -4.4626   -0.0947 H   0  0  0  0  0  0
   -4.0336   -3.4871    0.0300 H   0  0  0  0  0  0
   -2.8389    1.4095    0.0030 H   0  0  0  0  0  0
    1.5457    1.9341   -0.0113 H   0  0  0  0  0  0
    1.0298    4.6662    0.6859 H   0  0  0  0  0  0
    2.9640    3.5995    1.6333 H   0  0  0  0  0  0
    3.6132    3.2621    0.0416 H   0  0  0  0  0  0
    3.2823    6.0039    1.3102 H   0  0  0  0  0  0
    4.7796    5.1881    0.9462 H   0  0  0  0  0  0
    4.2494    6.9469   -0.7524 H   0  0  0  0  0  0
    4.3494    5.3640   -1.4823 H   0  0  0  0  0  0
    1.7871    6.8497   -0.7271 H   0  0  0  0  0  0
    2.3611    6.5540   -2.3459 H   0  0  0  0  0  0
    2.0068    4.1617   -2.1291 H   0  0  0  0  0  0
    0.5304    4.9835   -1.6669 H   0  0  0  0  0  0
    1.9095   -0.4769   -1.5547 C   0  0  0  0  0  0
    1.3688   -0.2234   -0.2167 N   0  0  0  0  0  0
    2.1820   -0.1925    0.8777 C   0  0  0  0  0  0
    3.4020   -0.3565    0.7711 O   0  0  0  0  0  0
    1.5826    0.0605    2.2904 C   0  0  1  0  0  0
    1.2044   -1.2547    2.9961 C   0  0  0  0  0  0
    2.5339    0.7323    3.0998 O   0  0  0  0  0  0
    0.7110    0.7122    2.2419 H   0  0  0  0  0  0
    2.7060    0.2309   -1.7885 H   0  0  0  0  0  0
    1.1441   -0.3800   -2.3264 H   0  0  0  0  0  0
    2.3209   -1.4854   -1.6141 H   0  0  0  0  0  0
    0.4463   -1.8049    2.4385 H   0  0  0  0  0  0
    0.7933   -1.0651    3.9883 H   0  0  0  0  0  0
    2.0664   -1.9128    3.1178 H   0  0  0  0  0  0
    2.2701    0.6451    4.0185 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 46  1  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 40  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 41 47  1  0  0  0
 41 48  1  0  0  0
 41 49  1  0  0  0
 42 50  1  0  0  0
M  END
> <s_m_entry_id>
7112

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34083.9320606676

> <r_psp_Prime_Solv_GB>
-5196.51576917985

> <r_psp_Prime_Coulomb>
-26444.9067102027

> <r_psp_Prime_vdW>
-4053.98814937514

> <r_psp_Prime_Covalent>
4432.83521881063

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2174.40013423388

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.703982499139

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
469.73373007422

> <r_psp_Prime_Bond_SGB>
49977.8552483826

> <r_psp_Prime_Angle_Covalent>
2227.31409935089

> <r_psp_Prime_Angle_SGB>
-21646.8681110419

> <r_psp_Prime_Torsion_Covalent>
1735.78738938552

> <r_psp_Prime_NB14_LJ>
4241.54249069618

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25644.4405700245

> <r_psp_Prime_NB14_SGB>
-15638.9795907311

> <r_psp_Prime_NBShort_LJ>
-7880.44240598854

> <r_psp_Prime_NBShort_Lipo>
-2174.40013423388

> <r_psp_Prime_NBShort_Elec>
-53107.4545403439

> <r_psp_Prime_NBShort_SGB>
18029.5679639297

> <r_psp_Prime_NBLong_LJ>
-415.088234082783

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.10726011668

> <r_psp_Prime_NBLong_SGB>
-1170.78893020197

> <r_psp_Prime_Self_SGB>
-34747.3023495172

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
36

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oW0NIM10pQyg9TylbQ0BASF0oW0NIM10pW09IXSljKFtuSF0yKUMoPU8pW05IXVtDSF0zW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTM=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
45.994286

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,96370904-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1891

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.93833554656222

> <r_i_glide_ligand_efficiency>
-0.317533421862489

> <r_i_glide_ligand_efficiency_sa>
-0.928473357005133

> <r_i_glide_ligand_efficiency_ln>
-1.88162341725481

> <r_i_glide_gscore>
-7.93833554656222

> <r_i_glide_evdw>
-42.7676582336426

> <r_i_glide_ecoul>
-1.78595519065857

> <r_i_glide_energy>
-44.5536134243011

> <r_i_glide_einternal>
3.08625650405884

> <r_i_glide_emodel>
-62.5782059667283

> <i_i_glide_confnum>
65

> <i_i_glide_posenum>
171

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
96370904

> <s_rge_R1_s_m_title>
96370904

> <s_rge_R1_s_m_entry_id>
17563

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.819

> <s_rge_R1_s_m_smiles>
[*]N(C)C(=O)C(C)O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
674

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
819

> <r_rge_R1_r_sd_MW>
103.1198

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
49.33

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.814

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CNC(=O)C(C)O

> <i_rge_R1_i_sd_canvasUID>
760

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CNC(=O)C(C)O

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
490a0aa445edfd3150160a7f5c5159c726a959c02a0fae5b352c674a

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-42.7461784071274

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.58754668866459

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.75655983271463

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.606377415957809

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.4985883288527

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
19.4918057313207

> <r_psp_MMGBSA_dG_Bind_vdW>
-43.3020315375893

> <r_psp_Lig_Strain_Energy>
13.4323898354862

> <r_psp_Lig_Strain_Coulomb>
2.33151102519301

> <r_psp_Lig_Strain_Covalent>
6.75676070082856

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.415794100056167

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.905554213888564

> <r_psp_Lig_Strain_vdW>
3.02276979551988

> <r_psp_Ligand_Energy>
54.0651584732763

> <r_psp_Ligand_Coulomb>
17.5966504289569

> <r_psp_Ligand_Covalent>
35.6721331565106

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.37691356754825

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.45579454858301

> <r_psp_Ligand_vdW>
12.6290830039401

> <r_psp_Complex_Energy>
-34083.9320606676

> <r_psp_Complex_Coulomb>
-26444.9067102027

> <r_psp_Complex_Covalent>
4432.83521881063

> <r_psp_Complex_Hbond>
-550.703982499139

> <r_psp_Complex_Lipo>
-2174.40013423388

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5196.51576917985

> <r_psp_Complex_vdW>
-4053.98814937514

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-56.1785682425616

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.91905771389793

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.606377415957581

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.914382428904

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
18.586251517434

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.3248013331136

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.7098471362851

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.56477070442765

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.1321252820857

> <r_i_glide_lipo>
-3.83498582299585

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.66240452389993

> <r_i_glide_erotb>
0.965330990614471

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1923

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   343.425

> <r_qp_dipole>
     4.446

> <r_qp_SASA>
   598.324

> <r_qp_FOSA>
   329.907

> <r_qp_FISA>
   117.853

> <r_qp_PISA>
   150.564

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1101.910

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     7.200

> <r_qp_dip^2/V>
   0.0179417

> <r_qp_ACxDN^.5/SA>
   0.0208428

> <r_qp_glob>
   0.8623021

> <r_qp_QPpolrz>
    36.172

> <r_qp_QPlogPC16>
    11.071

> <r_qp_QPlogPoct>
    20.216

> <r_qp_QPlogPw>
    13.368

> <r_qp_QPlogPo/w>
     2.363

> <r_qp_QPlogS>
    -3.850

> <r_qp_CIQPlogS>
    -3.810

> <r_qp_QPlogHERG>
    -4.478

> <r_qp_QPPCaco>
   755.617

> <r_qp_QPlogBB>
    -0.795

> <r_qp_QPPMDCK>
   365.434

> <r_qp_QPlogKp>
    -2.681

> <r_qp_IP(eV)>
     8.793

> <r_qp_EA(eV)>
     0.875

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.028

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    92.298

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    94.357

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.101059789203984

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,96370904
                    3D
 Structure written by MMmdl.
 50 52  0  0  1  0            999 V2000
    4.0184   -4.1085    1.3666 C   0  0  0  0  0  0
    3.3418   -3.1698    0.5795 C   0  0  0  0  0  0
    2.6494   -2.0594    1.1426 C   0  0  0  0  0  0
    2.6580   -1.8983    2.5380 C   0  0  0  0  0  0
    3.3348   -2.8295    3.3236 C   0  0  0  0  0  0
    3.9976   -3.9100    2.7476 C   0  0  0  0  0  0
    2.0586   -1.3385    0.0493 C   0  0  0  0  0  0
    2.4708   -1.9536   -1.1365 C   0  0  0  0  0  0
    3.1830   -3.0796   -0.7864 N   0  0  0  0  0  0
    2.1446   -1.6482   -2.5087 C   0  0  0  0  0  0
    1.7890   -0.3675   -2.7212 N   0  0  0  0  0  0
    2.2126   -2.5024   -3.3950 O   0  0  0  0  0  0
    1.3583    0.2058   -3.9965 C   0  0  0  0  0  0
   -0.0369   -0.2727   -4.4799 C   0  0  0  0  0  0
   -0.5018    0.3923   -5.7907 C   0  0  0  0  0  0
   -0.3971    1.9249   -5.7378 C   0  0  0  0  0  0
    1.0261    2.3731   -5.3692 C   0  0  0  0  0  0
    1.5124    1.7454   -4.0483 C   0  0  0  0  0  0
    4.5390   -4.9501    0.9338 H   0  0  0  0  0  0
    2.1466   -1.0674    3.0011 H   0  0  0  0  0  0
    3.3441   -2.7120    4.3975 H   0  0  0  0  0  0
    4.5107   -4.6127    3.3879 H   0  0  0  0  0  0
    3.5465   -3.7147   -1.4823 H   0  0  0  0  0  0
    1.7145    0.2387   -1.9166 H   0  0  0  0  0  0
    2.0631   -0.1559   -4.7499 H   0  0  0  0  0  0
   -0.0445   -1.3557   -4.6095 H   0  0  0  0  0  0
   -0.7734   -0.0425   -3.7083 H   0  0  0  0  0  0
    0.1025    0.0178   -6.6185 H   0  0  0  0  0  0
   -1.5290    0.0985   -6.0102 H   0  0  0  0  0  0
   -0.6824    2.3504   -6.7008 H   0  0  0  0  0  0
   -1.1071    2.3167   -5.0078 H   0  0  0  0  0  0
    1.7108    2.0989   -6.1734 H   0  0  0  0  0  0
    1.0646    3.4608   -5.2970 H   0  0  0  0  0  0
    0.9295    2.1864   -3.2381 H   0  0  0  0  0  0
    2.5528    2.0264   -3.8780 H   0  0  0  0  0  0
   -2.3134   -2.7249    2.1996 C   0  0  0  0  0  0
   -1.6270   -2.0257    1.1192 N   0  0  0  0  0  0
   -0.7430   -1.0269    1.2863 C   0  0  0  0  0  0
   -0.4160   -0.5841    2.3890 O   0  0  0  0  0  0
   -0.1271   -0.4358   -0.0006 C   0  0  1  0  0  0
   -0.7623    0.9228   -0.3438 C   0  0  0  0  0  0
    1.2804   -0.2125    0.1668 O   0  0  0  0  0  0
   -0.3153   -1.1060   -0.8436 H   0  0  0  0  0  0
   -2.3053   -3.7974    2.0053 H   0  0  0  0  0  0
   -3.3519   -2.3979    2.2536 H   0  0  0  0  0  0
   -1.8510   -2.5592    3.1737 H   0  0  0  0  0  0
   -1.8478   -2.3247    0.1805 H   0  0  0  0  0  0
   -1.8388    0.8355   -0.4970 H   0  0  0  0  0  0
   -0.3373    1.3261   -1.2630 H   0  0  0  0  0  0
   -0.5951    1.6585    0.4447 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 46  1  0  0  0
 37 38  1  0  0  0
 37 47  1  0  0  0
 38 39  2  0  0  0
 38 40  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 41 48  1  0  0  0
 41 49  1  0  0  0
 41 50  1  0  0  0
M  END
> <s_m_entry_id>
7146

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34119.1654865203

> <r_psp_Prime_Solv_GB>
-5192.88012626066

> <r_psp_Prime_Coulomb>
-26465.6542466342

> <r_psp_Prime_vdW>
-4057.68142983311

> <r_psp_Prime_Covalent>
4417.47269403364

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2174.06305835812

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.106785480254

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.827955757494

> <r_psp_Prime_Bond_SGB>
49992.7411369372

> <r_psp_Prime_Angle_Covalent>
2223.78255727874

> <r_psp_Prime_Angle_SGB>
-21654.6227926104

> <r_psp_Prime_Torsion_Covalent>
1725.86218099741

> <r_psp_Prime_NB14_LJ>
4240.55808487625

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25610.5922219588

> <r_psp_Prime_NB14_SGB>
-15643.2690142601

> <r_psp_Prime_NBShort_LJ>
-7883.27172409501

> <r_psp_Prime_NBShort_Lipo>
-2174.06305835812

> <r_psp_Prime_NBShort_Elec>
-53095.6364955016

> <r_psp_Prime_NBShort_SGB>
18037.6086766963

> <r_psp_Prime_NBLong_LJ>
-414.967790614343

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.39002690865

> <r_psp_Prime_NBLong_SGB>
-1168.119470587

> <r_psp_Prime_Self_SGB>
-34757.2186624366

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
70

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE9bQ0BIXShbQ0gzXSlDKD1PKVtOSF1bQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF0zW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTM=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.278825

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,96370904-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1895

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.81068951349641

> <r_i_glide_ligand_efficiency>
-0.312427580539856

> <r_i_glide_ligand_efficiency_sa>
-0.913543786425274

> <r_i_glide_ligand_efficiency_ln>
-1.85136748217528

> <r_i_glide_gscore>
-7.81068951349641

> <r_i_glide_evdw>
-44.2499389648438

> <r_i_glide_ecoul>
-1.14775061607361

> <r_i_glide_energy>
-45.3976895809174

> <r_i_glide_einternal>
6.68635606765747

> <r_i_glide_emodel>
-62.7379019707465

> <i_i_glide_confnum>
207

> <i_i_glide_posenum>
92

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
96370904

> <s_rge_R1_s_m_title>
96370904

> <s_rge_R1_s_m_entry_id>
17565

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.819

> <s_rge_R1_s_m_smiles>
[*]OC(C)C(=O)NC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
674

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
819

> <r_rge_R1_r_sd_MW>
103.1198

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
49.33

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.814

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CNC(=O)C(C)O

> <i_rge_R1_i_sd_canvasUID>
760

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CNC(=O)C(C)O

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
719d7dda55c436b94bee9d1735f39ae82b30bfea9059f133b87acf86

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-43.0772956693036

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-1.13816449392107

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.44445047732916

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00918039707346452

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.8972132193426

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
26.4911620046569

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.9683500408587

> <r_psp_Lig_Strain_Energy>
8.33538642891693

> <r_psp_Lig_Strain_Coulomb>
4.84811069813304

> <r_psp_Lig_Strain_Covalent>
1.44465134544204

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.12235296532581

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.651885203479708

> <r_psp_Lig_Strain_vdW>
2.57215662349577

> <r_psp_Ligand_Energy>
19.1628498828519

> <r_psp_Ligand_Coulomb>
-5.60026819726124

> <r_psp_Ligand_Covalent>
25.6217177348999

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.64121280129597

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.8195079027319

> <r_psp_Ligand_vdW>
13.6021210492411

> <r_psp_Complex_Energy>
-34119.1654865203

> <r_psp_Complex_Coulomb>
-26465.6542466342

> <r_psp_Complex_Covalent>
4417.47269403364

> <r_psp_Complex_Hbond>
-550.106785480254

> <r_psp_Complex_Lipo>
-2174.06305835812

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5192.88012626066

> <r_psp_Complex_vdW>
-4057.68142983311

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-51.4126820981692

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.98627519209185

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00918039707323715

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.0195661846633

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
27.1430472081383

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.5405066643589

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.72309182677214

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.58463774015821

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.2106099960051

> <r_i_glide_lipo>
-4.15507933587833

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.23628162757932

> <r_i_glide_erotb>
0.965330990614471

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2045

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
1

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   343.425

> <r_qp_dipole>
     3.696

> <r_qp_SASA>
   616.683

> <r_qp_FOSA>
   359.159

> <r_qp_FISA>
    92.919

> <r_qp_PISA>
   164.605

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1119.547

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.750

> <r_qp_dip^2/V>
   0.0121987

> <r_qp_ACxDN^.5/SA>
   0.0161498

> <r_qp_glob>
   0.8455344

> <r_qp_QPpolrz>
    37.012

> <r_qp_QPlogPC16>
    11.124

> <r_qp_QPlogPoct>
    19.494

> <r_qp_QPlogPw>
    13.144

> <r_qp_QPlogPo/w>
     2.540

> <r_qp_QPlogS>
    -3.936

> <r_qp_CIQPlogS>
    -3.662

> <r_qp_QPlogHERG>
    -3.442

> <r_qp_QPPCaco>
   959.221

> <r_qp_QPlogBB>
    -0.604

> <r_qp_QPPMDCK>
   658.235

> <r_qp_QPlogKp>
    -2.172

> <r_qp_IP(eV)>
     8.371

> <r_qp_EA(eV)>
     0.506

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.058

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    95.186

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
    16.687

> <r_qp_PSA>
    89.891

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.26784422192079

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,96370904
                    3D
 Structure written by MMmdl.
 50 52  0  0  1  0            999 V2000
   -2.0547    4.5291    1.5336 C   0  0  0  0  0  0
   -1.3045    3.7007    0.6914 C   0  0  0  0  0  0
   -1.0959    2.3190    0.9609 C   0  0  0  0  0  0
   -1.6693    1.7725    2.1225 C   0  0  0  0  0  0
   -2.4178    2.5932    2.9642 C   0  0  0  0  0  0
   -2.6047    3.9414    2.6727 C   0  0  0  0  0  0
   -0.2820    1.7816   -0.1000 C   0  0  0  0  0  0
   -0.0368    2.8363   -0.9896 C   0  0  0  0  0  0
   -0.6433    3.9680   -0.4827 N   0  0  0  0  0  0
    0.7505    2.8287   -2.2092 C   0  0  0  0  0  0
    0.6729    3.9527   -2.9513 N   0  0  0  0  0  0
    1.4426    1.8587   -2.5222 O   0  0  0  0  0  0
    1.3569    4.1865   -4.2252 C   0  0  0  0  0  0
    0.8356    3.3346   -5.4139 C   0  0  0  0  0  0
    1.5367    3.6430   -6.7517 C   0  0  0  0  0  0
    1.5485    5.1463   -7.0727 C   0  0  0  0  0  0
    2.1765    5.9548   -5.9261 C   0  0  0  0  0  0
    1.4807    5.6891   -4.5764 C   0  0  0  0  0  0
   -2.2066    5.5769    1.3200 H   0  0  0  0  0  0
   -1.5309    0.7301    2.3688 H   0  0  0  0  0  0
   -2.8584    2.1770    3.8584 H   0  0  0  0  0  0
   -3.1904    4.5481    3.3478 H   0  0  0  0  0  0
   -0.5843    4.8602   -0.9515 H   0  0  0  0  0  0
    0.0141    4.6638   -2.6715 H   0  0  0  0  0  0
    2.3913    3.8650   -4.0768 H   0  0  0  0  0  0
    0.9401    2.2708   -5.1967 H   0  0  0  0  0  0
   -0.2310    3.5261   -5.5422 H   0  0  0  0  0  0
    2.5630    3.2744   -6.7136 H   0  0  0  0  0  0
    1.0493    3.0955   -7.5594 H   0  0  0  0  0  0
    2.0977    5.3247   -7.9980 H   0  0  0  0  0  0
    0.5289    5.4924   -7.2508 H   0  0  0  0  0  0
    3.2345    5.7012   -5.8426 H   0  0  0  0  0  0
    2.1388    7.0197   -6.1592 H   0  0  0  0  0  0
    0.4805    6.1229   -4.6266 H   0  0  0  0  0  0
    2.0156    6.2180   -3.7859 H   0  0  0  0  0  0
    0.1623    0.3301   -0.1942 C   0  0  0  0  0  0
    1.5724    0.1774    0.1579 N   0  0  0  0  0  0
    2.0517    0.0379    1.4073 C   0  0  0  0  0  0
    1.3271    0.0195    2.4058 O   0  0  0  0  0  0
    3.5842   -0.1002    1.5242 C   0  0  2  0  0  0
    4.0400   -1.5583    1.3329 C   0  0  0  0  0  0
    4.0108    0.3333    2.8051 O   0  0  0  0  0  0
    4.0653    0.5314    0.7752 H   0  0  0  0  0  0
   -0.4607   -0.3318    0.4105 H   0  0  0  0  0  0
    0.0442   -0.0378   -1.2136 H   0  0  0  0  0  0
    2.2237    0.1747   -0.6136 H   0  0  0  0  0  0
    3.7597   -1.9383    0.3493 H   0  0  0  0  0  0
    3.6033   -2.2223    2.0811 H   0  0  0  0  0  0
    5.1246   -1.6433    1.4125 H   0  0  0  0  0  0
    3.7557    1.2522    2.9168 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 46  1  0  0  0
 38 39  2  0  0  0
 38 40  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 41 47  1  0  0  0
 41 48  1  0  0  0
 41 49  1  0  0  0
 42 50  1  0  0  0
M  END
> <s_m_entry_id>
7089

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34126.7603260172

> <r_psp_Prime_Solv_GB>
-5191.74610938905

> <r_psp_Prime_Coulomb>
-26476.9562379909

> <r_psp_Prime_vdW>
-4059.69085332781

> <r_psp_Prime_Covalent>
4422.41500036353

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.34535669865

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-551.184234986825

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.556113875883

> <r_psp_Prime_Bond_SGB>
49988.9462325342

> <r_psp_Prime_Angle_Covalent>
2224.41997251367

> <r_psp_Prime_Angle_SGB>
-21654.7703759664

> <r_psp_Prime_Torsion_Covalent>
1730.43891397398

> <r_psp_Prime_NB14_LJ>
4240.33720665102

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25640.4647129272

> <r_psp_Prime_NB14_SGB>
-15640.0890173344

> <r_psp_Prime_NBShort_LJ>
-7884.89951008465

> <r_psp_Prime_NBShort_Lipo>
-2173.34535669865

> <r_psp_Prime_NBShort_Elec>
-53135.8665841093

> <r_psp_Prime_NBShort_SGB>
18033.4226240067

> <r_psp_Prime_NBLong_LJ>
-415.128549894178

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.44563319125

> <r_psp_Prime_NBLong_SGB>
-1166.09085246746

> <r_psp_Prime_Self_SGB>
-34753.1647201618

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
13

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW05IXUMoPU8pW0NASF0oW0NIM10pW09IXSljKFtuSF0yKUMoPU8pW05IXVtDSF0zW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTM=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
33.067759

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,96370904-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1889

> <i_i_glide_rotatable_bonds>
8

> <r_i_docking_score>
-6.75167716623324

> <r_i_glide_ligand_efficiency>
-0.270067086649329

> <r_i_glide_ligand_efficiency_sa>
-0.789680951022815

> <r_i_glide_ligand_efficiency_ln>
-1.6003498198348

> <r_i_glide_gscore>
-6.75167716623324

> <r_i_glide_evdw>
-34.8719329833984

> <r_i_glide_ecoul>
-1.47033929824829

> <r_i_glide_energy>
-36.3422722816467

> <r_i_glide_einternal>
2.31514811515808

> <r_i_glide_emodel>
-48.795565981112

> <i_i_glide_confnum>
102

> <i_i_glide_posenum>
176

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
96370904

> <s_rge_R1_s_m_title>
96370904

> <s_rge_R1_s_m_entry_id>
17562

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.819

> <s_rge_R1_s_m_smiles>
[*]CNC(=O)C(C)O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
674

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
819

> <r_rge_R1_r_sd_MW>
103.1198

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
49.33

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.814

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CNC(=O)C(C)O

> <i_rge_R1_i_sd_canvasUID>
760

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CNC(=O)C(C)O

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
7c5d73a762c359287033a6e367111ba4a0c57fd78d1929f968961cef

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-43.8997490745096

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.63075561501682

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.79746200384943

> <r_psp_MMGBSA_dG_Bind_Hbond>
-1.08662990364394

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.6710222318466

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
26.7157587979846

> <r_psp_MMGBSA_dG_Bind_vdW>
-50.02456212574

> <r_psp_Lig_Strain_Energy>
13.6588192938832

> <r_psp_Lig_Strain_Coulomb>
6.13182451992662

> <r_psp_Lig_Strain_Covalent>
6.7976628719633

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.053729028084035

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.73659690622901

> <r_psp_Lig_Strain_vdW>
2.51965783630625

> <r_psp_Ligand_Energy>
12.3904637910793

> <r_psp_Ligand_Coulomb>
-13.4096684328465

> <r_psp_Ligand_Covalent>
25.2110125382685

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.14970212932311

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.9100878244438

> <r_psp_Ligand_vdW>
13.6489096394243

> <r_psp_Complex_Energy>
-34126.7603260172

> <r_psp_Complex_Coulomb>
-26476.9562379909

> <r_psp_Complex_Covalent>
4422.41500036353

> <r_psp_Complex_Hbond>
-551.184234986825

> <r_psp_Complex_Lipo>
-2173.34535669865

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5191.74610938905

> <r_psp_Complex_vdW>
-4059.69085332781

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-57.5585683683385

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-10.7625801349823

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-1.08662990364371

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.6172932037575

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.4523557042157

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-52.5442199620506

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.75598996298038

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.63398494447058

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.4055560999786

> <r_i_glide_lipo>
-3.80414201361071

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.10960709776558

> <r_i_glide_erotb>
1.12621948905022

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2416

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
1

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   343.425

> <r_qp_dipole>
     9.767

> <r_qp_SASA>
   665.415

> <r_qp_FOSA>
   379.149

> <r_qp_FISA>
   121.423

> <r_qp_PISA>
   164.843

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1157.432

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     6.700

> <r_qp_dip^2/V>
   0.0824135

> <r_qp_ACxDN^.5/SA>
   0.0201378

> <r_qp_glob>
   0.8011907

> <r_qp_QPpolrz>
    37.888

> <r_qp_QPlogPC16>
    11.902

> <r_qp_QPlogPoct>
    22.679

> <r_qp_QPlogPw>
    15.844

> <r_qp_QPlogPo/w>
     2.004

> <r_qp_QPlogS>
    -4.103

> <r_qp_CIQPlogS>
    -3.261

> <r_qp_QPlogHERG>
    -4.161

> <r_qp_QPPCaco>
   488.997

> <r_qp_QPlogBB>
    -1.059

> <r_qp_QPPMDCK>
   335.905

> <r_qp_QPlogKp>
    -2.601

> <r_qp_IP(eV)>
     8.495

> <r_qp_EA(eV)>
     0.552

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
    -0.257

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    86.813

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
    19.490

> <r_qp_PSA>
   106.622

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0679004650516719

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,96387665
                    3D
 Structure written by MMmdl.
 53 55  0  0  1  0            999 V2000
   -3.3013   -3.5613    1.2895 C   0  0  0  0  0  0
   -2.3601   -2.8545    0.5330 C   0  0  0  0  0  0
   -1.8002   -1.6121    0.9554 C   0  0  0  0  0  0
   -2.2207   -1.0954    2.1980 C   0  0  0  0  0  0
   -3.1554   -1.7974    2.9557 C   0  0  0  0  0  0
   -3.6834   -3.0032    2.5077 C   0  0  0  0  0  0
   -0.8736   -1.1864   -0.0786 C   0  0  0  0  0  0
   -0.8976   -2.1770   -1.0730 C   0  0  0  0  0  0
   -1.7989   -3.1449   -0.6858 N   0  0  0  0  0  0
   -0.2364   -2.1998   -2.3630 C   0  0  0  0  0  0
   -0.0884   -3.4258   -2.9053 N   0  0  0  0  0  0
    0.1636   -1.1652   -2.8986 O   0  0  0  0  0  0
    0.5238   -3.7181   -4.2032 C   0  0  0  0  0  0
    0.9787   -5.1916   -4.3402 C   0  0  0  0  0  0
    1.6036   -5.5228   -5.7098 C   0  0  0  0  0  0
    0.7082   -5.0833   -6.8796 C   0  0  0  0  0  0
    0.3638   -3.5883   -6.7850 C   0  0  0  0  0  0
   -0.2811   -3.2208   -5.4343 C   0  0  0  0  0  0
   -3.7182   -4.4994    0.9536 H   0  0  0  0  0  0
   -1.8292   -0.1683    2.5835 H   0  0  0  0  0  0
   -3.4746   -1.3994    3.9080 H   0  0  0  0  0  0
   -4.4063   -3.5209    3.1212 H   0  0  0  0  0  0
   -1.9998   -3.9467   -1.2655 H   0  0  0  0  0  0
   -0.4941   -4.2139   -2.4229 H   0  0  0  0  0  0
    1.4575   -3.1501   -4.2295 H   0  0  0  0  0  0
    1.6894   -5.4422   -3.5510 H   0  0  0  0  0  0
    0.1126   -5.8416   -4.2041 H   0  0  0  0  0  0
    2.5736   -5.0296   -5.7924 H   0  0  0  0  0  0
    1.8024   -6.5933   -5.7767 H   0  0  0  0  0  0
    1.2060   -5.2910   -7.8275 H   0  0  0  0  0  0
   -0.2104   -5.6723   -6.8808 H   0  0  0  0  0  0
    1.2721   -2.9991   -6.9222 H   0  0  0  0  0  0
   -0.3030   -3.3088   -7.6018 H   0  0  0  0  0  0
   -1.2770   -3.6659   -5.4057 H   0  0  0  0  0  0
   -0.4182   -2.1394   -5.3911 H   0  0  0  0  0  0
   -0.6763    1.2125    0.5319 C   0  0  0  0  0  0
   -0.1267   -0.0168   -0.0419 N   0  0  0  0  0  0
    1.3470   -0.0789   -0.1049 C   0  0  1  0  0  0
    1.9718    1.0376   -0.9702 C   0  0  0  0  0  0
    2.0432   -0.1652    1.2779 C   0  0  0  0  0  0
    1.6678   -1.3956    2.1192 C   0  0  0  0  0  0
    1.6060   -0.9998   -0.6282 H   0  0  0  0  0  0
   -1.7212    1.3513    0.2522 H   0  0  0  0  0  0
   -0.1373    2.0916    0.1834 H   0  0  0  0  0  0
   -0.5633    1.2242    1.6148 H   0  0  0  0  0  0
    3.0214    0.8258   -1.1761 H   0  0  0  0  0  0
    1.9322    2.0126   -0.4845 H   0  0  0  0  0  0
    1.4685    1.1225   -1.9340 H   0  0  0  0  0  0
    3.1234   -0.1854    1.1261 H   0  0  0  0  0  0
    1.8444    0.7388    1.8551 H   0  0  0  0  0  0
    2.2907   -1.4584    3.0117 H   0  0  0  0  0  0
    1.8029   -2.3189    1.5548 H   0  0  0  0  0  0
    0.6322   -1.3523    2.4525 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
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 16 31  1  0  0  0
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 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
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 37 38  1  0  0  0
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 39 46  1  0  0  0
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 41 53  1  0  0  0
M  END
> <s_m_entry_id>
7760

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34035.4095376396

> <r_psp_Prime_Solv_GB>
-5196.66646455535

> <r_psp_Prime_Coulomb>
-26469.0018128829

> <r_psp_Prime_vdW>
-3986.87233502338

> <r_psp_Prime_Covalent>
4444.99265400515

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2180.62502073936

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.101928165975

> <r_psp_Prime_Packing>
-56.7267387174189

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
470.568608534496

> <r_psp_Prime_Bond_SGB>
49968.3440682709

> <r_psp_Prime_Angle_Covalent>
2233.28017911089

> <r_psp_Prime_Angle_SGB>
-21650.2105208298

> <r_psp_Prime_Torsion_Covalent>
1741.14386635976

> <r_psp_Prime_NB14_LJ>
4247.64269886213

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25556.8854391252

> <r_psp_Prime_NB14_SGB>
-15628.6961791811

> <r_psp_Prime_NBShort_LJ>
-7819.73921015252

> <r_psp_Prime_NBShort_Lipo>
-2180.62502073936

> <r_psp_Prime_NBShort_Elec>
-53042.2322478633

> <r_psp_Prime_NBShort_SGB>
18022.862084729

> <r_psp_Prime_NBLong_LJ>
-414.775823732978

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.34499585521

> <r_psp_Prime_NBLong_SGB>
-1169.57168239424

> <r_psp_Prime_Self_SGB>
-34739.3942351502

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
684

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oW0NIM10pW0NAQEhdKFtDSDNdKVtDSDJdW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0113

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0113

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
40.444891

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,96387665-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2225

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-5.75209166715909

> <r_i_glide_ligand_efficiency>
-0.239670486131629

> <r_i_glide_ligand_efficiency_sa>
-0.691329310545057

> <r_i_glide_ligand_efficiency_ln>
-1.3767394822388

> <r_i_glide_gscore>
-5.75209166715909

> <r_i_glide_evdw>
-8.31078910827637

> <r_i_glide_ecoul>
1.99741053581238

> <r_i_glide_energy>
-6.31337857246399

> <r_i_glide_einternal>
9.76641654968262

> <r_i_glide_emodel>
-35.7389488661782

> <i_i_glide_confnum>
221

> <i_i_glide_posenum>
143

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
96387665

> <s_rge_R1_s_m_title>
96387665

> <s_rge_R1_s_m_entry_id>
17814

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.923

> <s_rge_R1_s_m_smiles>
[*]N(C)C(C)CC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
761

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
923

> <r_rge_R1_r_sd_MW>
87.1634

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
12.03

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.0342

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CNC(C)CC

> <i_rge_R1_i_sd_canvasUID>
864

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CNC(C)CC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
c2087b9854bd007b942ca2e3e3db1ab5e25f7de5d7df6a37978f4586

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
43.8085257156999

> <r_psp_MMGBSA_dG_Bind_Coulomb>
7.56113042045763

> <r_psp_MMGBSA_dG_Bind_Covalent>
26.4095826725816

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00432308279391691

> <r_psp_MMGBSA_dG_Bind_Lipo>
-27.0367404907802

> <r_psp_MMGBSA_dG_Bind_Packing>
-0.882096290209951

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
14.7541516523097

> <r_psp_MMGBSA_dG_Bind_vdW>
23.0068208342332

> <r_psp_Lig_Strain_Energy>
45.5704431916307

> <r_psp_Lig_Strain_Coulomb>
5.1493769485591

> <r_psp_Lig_Strain_Covalent>
26.4097835406953

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.85043643324809

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.96317269821753

> <r_psp_Lig_Strain_vdW>
15.1240189673457

> <r_psp_Ligand_Energy>
16.0329773784994

> <r_psp_Ligand_Coulomb>
-17.6471293603715

> <r_psp_Ligand_Covalent>
28.1765455111552

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-3.06364791109856

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-4.86883584506602

> <r_psp_Ligand_vdW>
13.4360449838802

> <r_psp_Complex_Energy>
-34035.4095376396

> <r_psp_Complex_Coulomb>
-26469.0018128829

> <r_psp_Complex_Covalent>
4444.99265400515

> <r_psp_Complex_Hbond>
-550.101928165975

> <r_psp_Complex_Lipo>
-2180.62502073936

> <r_psp_Complex_Packing>
-56.7267387174189

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5196.66646455535

> <r_psp_Complex_vdW>
-3986.87233502338

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-1.76191747588018

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
2.41175347185708

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00432308279368954

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-27.8871769240232

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-0.882096290210001

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
16.7173243505285

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
7.8828018668828

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
1.82535523815416

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
2.73803285723125

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
10.485390446023

> <r_i_glide_lipo>
-3.99643790186632

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.51485784693952

> <r_i_glide_erotb>
0.875131956688716

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2465

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   327.469

> <r_qp_dipole>
     5.214

> <r_qp_SASA>
   641.612

> <r_qp_FOSA>
   451.731

> <r_qp_FISA>
    37.661

> <r_qp_PISA>
   152.220

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1145.563

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0237290

> <r_qp_ACxDN^.5/SA>
   0.0077145

> <r_qp_glob>
   0.8252237

> <r_qp_QPpolrz>
    37.935

> <r_qp_QPlogPC16>
    10.646

> <r_qp_QPlogPoct>
    16.945

> <r_qp_QPlogPw>
     7.829

> <r_qp_QPlogPo/w>
     4.197

> <r_qp_QPlogS>
    -4.478

> <r_qp_CIQPlogS>
    -3.825

> <r_qp_QPlogHERG>
    -5.812

> <r_qp_QPPCaco>
  1085.576

> <r_qp_QPlogBB>
     0.292

> <r_qp_QPPMDCK>
   598.101

> <r_qp_QPlogKp>
    -3.260

> <r_qp_IP(eV)>
     7.599

> <r_qp_EA(eV)>
     0.294

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.760

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    49.348

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00599310013443612

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,96387665
                    3D
 Structure written by MMmdl.
 53 55  0  0  1  0            999 V2000
   -2.2534   -4.2318    1.6598 C   0  0  0  0  0  0
   -1.7684   -3.3031    0.7321 C   0  0  0  0  0  0
   -1.1317   -2.0903    1.1226 C   0  0  0  0  0  0
   -0.9942   -1.8211    2.4965 C   0  0  0  0  0  0
   -1.4750   -2.7444    3.4227 C   0  0  0  0  0  0
   -2.0890   -3.9233    3.0100 C   0  0  0  0  0  0
   -0.7647   -1.3963   -0.0870 C   0  0  0  0  0  0
   -1.1801   -2.1847   -1.1650 C   0  0  0  0  0  0
   -1.7835   -3.3116   -0.6437 N   0  0  0  0  0  0
   -1.0937   -1.9013   -2.5847 C   0  0  0  0  0  0
   -1.3550   -2.9475   -3.3948 N   0  0  0  0  0  0
   -0.7827   -0.7827   -2.9972 O   0  0  0  0  0  0
   -1.3443   -2.9212   -4.8587 C   0  0  0  0  0  0
   -1.1967   -4.3289   -5.4857 C   0  0  0  0  0  0
   -1.2091   -4.3254   -7.0270 C   0  0  0  0  0  0
   -2.4172   -3.5654   -7.5968 C   0  0  0  0  0  0
   -2.4792   -2.1305   -7.0494 C   0  0  0  0  0  0
   -2.4838   -2.0903   -5.5083 C   0  0  0  0  0  0
   -2.7358   -5.1485    1.3541 H   0  0  0  0  0  0
   -0.5237   -0.9112    2.8374 H   0  0  0  0  0  0
   -1.3702   -2.5417    4.4786 H   0  0  0  0  0  0
   -2.4497   -4.6161    3.7561 H   0  0  0  0  0  0
   -2.1780   -4.0270   -1.2367 H   0  0  0  0  0  0
   -1.6656   -3.8104   -2.9742 H   0  0  0  0  0  0
   -0.4225   -2.4075   -5.1445 H   0  0  0  0  0  0
   -0.2794   -4.8039   -5.1344 H   0  0  0  0  0  0
   -2.0256   -4.9534   -5.1484 H   0  0  0  0  0  0
   -0.2889   -3.8684   -7.3945 H   0  0  0  0  0  0
   -1.2073   -5.3505   -7.3993 H   0  0  0  0  0  0
   -2.3646   -3.5464   -8.6860 H   0  0  0  0  0  0
   -3.3370   -4.0953   -7.3443 H   0  0  0  0  0  0
   -1.6234   -1.5651   -7.4220 H   0  0  0  0  0  0
   -3.3653   -1.6248   -7.4352 H   0  0  0  0  0  0
   -3.4434   -2.4815   -5.1665 H   0  0  0  0  0  0
   -2.4332   -1.0508   -5.1818 H   0  0  0  0  0  0
   -0.8734    1.0109    0.3022 C   0  0  0  0  0  0
   -0.1193   -0.1765   -0.0898 N   0  0  0  0  0  0
    1.3478   -0.0365   -0.0393 C   0  0  2  0  0  0
    2.0925   -1.1978   -0.7426 C   0  0  0  0  0  0
    1.8768    0.1736    1.4052 C   0  0  0  0  0  0
    3.3486    0.6099    1.4903 C   0  0  0  0  0  0
    1.5823    0.8496   -0.6317 H   0  0  0  0  0  0
   -1.7678    1.1336   -0.3094 H   0  0  0  0  0  0
   -0.2796    1.9064    0.1147 H   0  0  0  0  0  0
   -1.0933    1.0210    1.3700 H   0  0  0  0  0  0
    3.1629   -1.0079   -0.8139 H   0  0  0  0  0  0
    1.7374   -1.3334   -1.7642 H   0  0  0  0  0  0
    1.9581   -2.1436   -0.2162 H   0  0  0  0  0  0
    1.2872    0.9403    1.9087 H   0  0  0  0  0  0
    1.7392   -0.7385    1.9869 H   0  0  0  0  0  0
    3.6263    0.8281    2.5217 H   0  0  0  0  0  0
    3.5283    1.5108    0.9030 H   0  0  0  0  0  0
    4.0248   -0.1666    1.1336 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 42  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
 41 53  1  0  0  0
M  END
> <s_m_entry_id>
7776

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34080.8576278417

> <r_psp_Prime_Solv_GB>
-5198.24047061064

> <r_psp_Prime_Coulomb>
-26475.9675607303

> <r_psp_Prime_vdW>
-4010.16015979157

> <r_psp_Prime_Covalent>
4432.89583818618

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2180.87754503189

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.406905563142

> <r_psp_Prime_Packing>
-57.6929327400221

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.658452477706

> <r_psp_Prime_Bond_SGB>
49951.0737217047

> <r_psp_Prime_Angle_Covalent>
2233.59011096837

> <r_psp_Prime_Angle_SGB>
-21646.0775477956

> <r_psp_Prime_Torsion_Covalent>
1730.64727474011

> <r_psp_Prime_NB14_LJ>
4243.64980450447

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25560.4344060297

> <r_psp_Prime_NB14_SGB>
-15618.3054963436

> <r_psp_Prime_NBShort_LJ>
-7838.77579399703

> <r_psp_Prime_NBShort_Lipo>
-2180.87754503189

> <r_psp_Prime_NBShort_Elec>
-53052.9734534833

> <r_psp_Prime_NBShort_SGB>
18010.8919983271

> <r_psp_Prime_NBLong_LJ>
-415.03417029901

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.57148672328

> <r_psp_Prime_NBLong_SGB>
-1170.11279883979

> <r_psp_Prime_Self_SGB>
-34725.7103476634

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
700

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oW0NIM10pW0NASF0oW0NIM10pW0NIMl1bQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF0zW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTM=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0113

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0113

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
39.540852

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,96387665-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2224

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-6.64571548763087

> <r_i_glide_ligand_efficiency>
-0.276904811984619

> <r_i_glide_ligand_efficiency_sa>
-0.798731691355605

> <r_i_glide_ligand_efficiency_ln>
-1.59062466820285

> <r_i_glide_gscore>
-6.64571548763087

> <r_i_glide_evdw>
-22.4828624725342

> <r_i_glide_ecoul>
0.523122191429138

> <r_i_glide_energy>
-21.959740281105

> <r_i_glide_einternal>
9.40243625640869

> <r_i_glide_emodel>
-27.1377255305338

> <i_i_glide_confnum>
119

> <i_i_glide_posenum>
327

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
96387665

> <s_rge_R1_s_m_title>
96387665

> <s_rge_R1_s_m_entry_id>
17814

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.923

> <s_rge_R1_s_m_smiles>
[*]N(C)C(C)CC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
761

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
923

> <r_rge_R1_r_sd_MW>
87.1634

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
12.03

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.0342

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CNC(C)CC

> <i_rge_R1_i_sd_canvasUID>
864

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CNC(C)CC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
22267a48dcc299d4b4e1d6d0fbc16ca5f7840a0a282dd86a5086e8d2

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-0.423622864916979

> <r_psp_MMGBSA_dG_Bind_Coulomb>
0.806726270773652

> <r_psp_MMGBSA_dG_Bind_Covalent>
13.4743677536871

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.30930047996128

> <r_psp_MMGBSA_dG_Bind_Lipo>
-27.4047771690061

> <r_psp_MMGBSA_dG_Bind_Packing>
-1.84829031281319

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
13.1778907032349

> <r_psp_MMGBSA_dG_Bind_vdW>
1.67976036924119

> <r_psp_Lig_Strain_Energy>
24.1069416871881

> <r_psp_Lig_Strain_Coulomb>
0.664856570225467

> <r_psp_Lig_Strain_Covalent>
13.4745686217995

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0840690168143259

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.306387175078285

> <r_psp_Lig_Strain_vdW>
9.57706030327049

> <r_psp_Ligand_Energy>
14.8170357570321

> <r_psp_Ligand_Coulomb>
-17.8584730580478

> <r_psp_Ligand_Covalent>
29.0149446110886

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.94813552540267

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-4.8665809512804

> <r_psp_Ligand_vdW>
11.4752806806745

> <r_psp_Complex_Energy>
-34080.8576278417

> <r_psp_Complex_Coulomb>
-26475.9675607303

> <r_psp_Complex_Covalent>
4432.89583818618

> <r_psp_Complex_Hbond>
-550.406905563142

> <r_psp_Complex_Lipo>
-2180.87754503189

> <r_psp_Complex_Packing>
-57.6929327400221

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5198.24047061064

> <r_psp_Complex_vdW>
-4010.16015979157

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-24.5305645520493

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
0.141869700506504

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.309300479961053

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-27.4888461858154

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-1.84829031281324

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
12.8715035281584

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-7.89729993403353

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-0.0176509527048741

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-0.0264764290573112

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-0.101392390361256

> <r_i_glide_lipo>
-3.94122746457649

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.45415775893568

> <r_i_glide_erotb>
0.875131956688716

> <r_i_glide_esite>
-0.0797874258950744

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2427

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   327.469

> <r_qp_dipole>
     5.754

> <r_qp_SASA>
   649.420

> <r_qp_FOSA>
   459.342

> <r_qp_FISA>
    40.742

> <r_qp_PISA>
   149.335

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1154.852

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0286732

> <r_qp_ACxDN^.5/SA>
   0.0076218

> <r_qp_glob>
   0.8197041

> <r_qp_QPpolrz>
    38.279

> <r_qp_QPlogPC16>
    10.735

> <r_qp_QPlogPoct>
    17.125

> <r_qp_QPlogPw>
     7.849

> <r_qp_QPlogPo/w>
     4.229

> <r_qp_QPlogS>
    -4.616

> <r_qp_CIQPlogS>
    -3.825

> <r_qp_QPlogHERG>
    -5.888

> <r_qp_QPPCaco>
  1014.937

> <r_qp_QPlogBB>
     0.256

> <r_qp_QPPMDCK>
   556.147

> <r_qp_QPlogKp>
    -3.327

> <r_qp_IP(eV)>
     8.060

> <r_qp_EA(eV)>
     0.382

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.783

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    49.332

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00373268085682235

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,96387665
                    3D
 Structure written by MMmdl.
 54 56  0  0  1  0            999 V2000
    2.4449    1.0976    4.9923 C   0  0  0  0  0  0
    2.4333    1.2121    3.5977 C   0  0  0  0  0  0
    1.7663    0.2789    2.7567 C   0  0  0  0  0  0
    1.0927   -0.7988    3.3581 C   0  0  0  0  0  0
    1.1024   -0.9185    4.7466 C   0  0  0  0  0  0
    1.7651    0.0112    5.5430 C   0  0  0  0  0  0
    1.9572    0.6987    1.3911 C   0  0  0  0  0  0
    2.7381    1.8635    1.4367 C   0  0  0  0  0  0
    2.9932    2.1484    2.7633 N   0  0  0  0  0  0
    3.1792    2.7132    0.3447 C   0  0  0  0  0  0
    4.0884    3.6525    0.6791 N   0  0  0  0  0  0
    2.7488    2.5680   -0.8000 O   0  0  0  0  0  0
    4.6713    4.6459   -0.2258 C   0  0  0  0  0  0
    3.6774    5.7128   -0.7599 C   0  0  0  0  0  0
    4.3348    6.7706   -1.6680 C   0  0  0  0  0  0
    5.5767    7.4051   -1.0215 C   0  0  0  0  0  0
    6.5963    6.3336   -0.6030 C   0  0  0  0  0  0
    5.9775    5.2690    0.3242 C   0  0  0  0  0  0
    2.9543    1.8125    5.6219 H   0  0  0  0  0  0
    0.5735   -1.5306    2.7568 H   0  0  0  0  0  0
    0.5884   -1.7462    5.2131 H   0  0  0  0  0  0
    1.7520   -0.1126    6.6162 H   0  0  0  0  0  0
    3.5294    2.9576    3.0410 H   0  0  0  0  0  0
    4.3415    3.7478    1.6513 H   0  0  0  0  0  0
    4.9931    4.0917   -1.1113 H   0  0  0  0  0  0
    2.8611    5.2382   -1.3057 H   0  0  0  0  0  0
    3.2291    6.2314    0.0891 H   0  0  0  0  0  0
    4.6172    6.3070   -2.6145 H   0  0  0  0  0  0
    3.6093    7.5462   -1.9168 H   0  0  0  0  0  0
    6.0394    8.1072   -1.7162 H   0  0  0  0  0  0
    5.2788    7.9895   -0.1497 H   0  0  0  0  0  0
    6.9958    5.8471   -1.4943 H   0  0  0  0  0  0
    7.4471    6.8049   -0.1094 H   0  0  0  0  0  0
    5.7635    5.7469    1.2818 H   0  0  0  0  0  0
    6.7153    4.4891    0.5188 H   0  0  0  0  0  0
   -0.8013   -2.1947   -0.7391 C   0  0  0  0  0  0
   -0.6752   -0.7106   -1.1189 N   0  3  0  0  0  0
   -0.1292    0.2161   -0.0113 C   0  0  1  0  0  0
    1.3867   -0.0408    0.1886 C   0  0  0  0  0  0
   -0.4625    1.6841   -0.3803 C   0  0  0  0  0  0
   -1.9651    1.9998   -0.4929 C   0  0  0  0  0  0
   -0.6901   -0.0659    0.8819 H   0  0  0  0  0  0
   -1.3039   -2.6770   -1.5775 H   0  0  0  0  0  0
   -1.4011   -2.2505    0.1701 H   0  0  0  0  0  0
    0.2017   -2.5961   -0.5984 H   0  0  0  0  0  0
    1.9214    0.1982   -0.7304 H   0  0  0  0  0  0
    1.5752   -1.1046    0.3312 H   0  0  0  0  0  0
   -0.0441    2.3468    0.3782 H   0  0  0  0  0  0
    0.0316    1.9568   -1.3146 H   0  0  0  0  0  0
   -2.1227    3.0616   -0.6853 H   0  0  0  0  0  0
   -2.4915    1.7512    0.4292 H   0  0  0  0  0  0
   -2.4366    1.4499   -1.3077 H   0  0  0  0  0  0
   -0.0961   -0.6181   -1.9418 H   0  0  0  0  0  0
   -1.5993   -0.3817   -1.3610 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 53  1  0  0  0
 37 54  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 42  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
M  CHG  1  37   1
M  END
> <s_m_entry_id>
7614

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34099.9194648667

> <r_psp_Prime_Solv_GB>
-5281.3700651324

> <r_psp_Prime_Coulomb>
-26387.4725156474

> <r_psp_Prime_vdW>
-4035.28762463052

> <r_psp_Prime_Covalent>
4435.2245480018

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2183.99217160304

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.769101186306

> <r_psp_Prime_Packing>
-55.8446431084813

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.886941206257

> <r_psp_Prime_Bond_SGB>
49954.6820753762

> <r_psp_Prime_Angle_Covalent>
2232.91385611234

> <r_psp_Prime_Angle_SGB>
-21643.3746182045

> <r_psp_Prime_Torsion_Covalent>
1734.42375068321

> <r_psp_Prime_NB14_LJ>
4239.7933197509

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25591.9989286104

> <r_psp_Prime_NB14_SGB>
-15628.4492464998

> <r_psp_Prime_NBShort_LJ>
-7860.1327975949

> <r_psp_Prime_NBShort_Lipo>
-2183.99217160304

> <r_psp_Prime_NBShort_Elec>
-53051.8090845239

> <r_psp_Prime_NBShort_SGB>
17999.3998602972

> <r_psp_Prime_NBLong_LJ>
-414.948146786523

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1072.33764026613

> <r_psp_Prime_NBLong_SGB>
-1234.6675057578

> <r_psp_Prime_Self_SGB>
-34728.9606303437

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
538

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NASF0oW05IXVtDSDNdKVtDSDJdW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0005

> <r_epik_Ionization_Penalty_Charging>
  0.0005

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.000517633761368399

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
38.347948

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,96387665-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2226

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.40309934678431

> <r_i_glide_ligand_efficiency>
-0.30846247278268

> <r_i_glide_ligand_efficiency_sa>
-0.889759736710993

> <r_i_glide_ligand_efficiency_ln>
-1.77190137977897

> <r_i_glide_gscore>
-7.40309934678431

> <r_i_glide_evdw>
-31.4509258270264

> <r_i_glide_ecoul>
-0.937850654125214

> <r_i_glide_energy>
-32.3887764811516

> <r_i_glide_einternal>
6.02261304855347

> <r_i_glide_emodel>
-32.763442579419

> <i_i_glide_confnum>
6

> <i_i_glide_posenum>
290

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
96387665

> <s_rge_R1_s_m_title>
96387665

> <s_rge_R1_s_m_entry_id>
17815

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.923

> <s_rge_R1_s_m_smiles>
[*]CC(CC)NC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
761

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
923

> <r_rge_R1_r_sd_MW>
87.1634

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
12.03

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.0342

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CNC(C)CC

> <i_rge_R1_i_sd_canvasUID>
864

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CNC(C)CC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
1e1a37dc11d4df73cdf403bb2b81efe12dab5a71fc0464f0c436dfe5

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-30.3498342176536

> <r_psp_MMGBSA_dG_Bind_Coulomb>
62.5558090246923

> <r_psp_MMGBSA_dG_Bind_Covalent>
19.1321981946485

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.671496103124923

> <r_psp_MMGBSA_dG_Bind_Lipo>
-30.6842712623575

> <r_psp_MMGBSA_dG_Bind_Packing>
-6.81272354086104e-007

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-58.0487203113789

> <r_psp_MMGBSA_dG_Bind_vdW>
-22.633353078782

> <r_psp_Lig_Strain_Energy>
27.3727435446402

> <r_psp_Lig_Strain_Coulomb>
1.95816884954223

> <r_psp_Lig_Strain_Covalent>
19.1323990627629

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.933678856388827

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.537356640280706

> <r_psp_Lig_Strain_vdW>
7.75321112900456

> <r_psp_Ligand_Energy>
25.6814100847757

> <r_psp_Ligand_Coulomb>
8.88748927091887

> <r_psp_Ligand_Covalent>
25.6858239857467

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.78326800320391

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-16.7695644584349

> <r_psp_Ligand_vdW>
10.6609292897489

> <r_psp_Complex_Energy>
-34099.9194648667

> <r_psp_Complex_Coulomb>
-26387.4725156474

> <r_psp_Complex_Covalent>
4435.2245480018

> <r_psp_Complex_Hbond>
-550.769101186306

> <r_psp_Complex_Lipo>
-2183.99217160304

> <r_psp_Complex_Packing>
-55.8446431084813

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5281.3700651324

> <r_psp_Complex_vdW>
-4035.28762463052

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-57.7225777622443

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
60.5976401751068

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.00020086811400688

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.671496103124696

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-29.7505924059637

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-6.81272403824096e-007

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-57.5113636710958

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-30.3865642077913

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.26457642573556

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.89686463860335

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-7.2641079914296

> <r_i_glide_lipo>
-4.5159722660339

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.99518383925614

> <r_i_glide_erotb>
0.870394199047511

> <r_i_glide_esite>
-0.0491135510716876

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2301

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   327.469

> <r_qp_dipole>
     6.041

> <r_qp_SASA>
   664.557

> <r_qp_FOSA>
   446.226

> <r_qp_FISA>
    56.089

> <r_qp_PISA>
   162.242

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1169.877

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0311983

> <r_qp_ACxDN^.5/SA>
   0.0104253

> <r_qp_glob>
   0.8079656

> <r_qp_QPpolrz>
    38.361

> <r_qp_QPlogPC16>
    11.310

> <r_qp_QPlogPoct>
    18.934

> <r_qp_QPlogPw>
     9.814

> <r_qp_QPlogPo/w>
     3.817

> <r_qp_QPlogS>
    -4.357

> <r_qp_CIQPlogS>
    -3.535

> <r_qp_QPlogHERG>
    -6.139

> <r_qp_QPPCaco>
   725.950

> <r_qp_QPlogBB>
     0.028

> <r_qp_QPPMDCK>
   387.156

> <r_qp_QPlogKp>
    -3.468

> <r_qp_IP(eV)>
     8.398

> <r_qp_EA(eV)>
     0.436

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.587

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    60.303

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00489513873039683

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,96387665
                    3D
 Structure written by MMmdl.
 54 56  0  0  1  0            999 V2000
   -2.0651    4.3971   -1.6794 C   0  0  0  0  0  0
   -1.3852    3.5593   -0.7883 C   0  0  0  0  0  0
   -1.3531    2.1442   -0.9393 C   0  0  0  0  0  0
   -2.0331    1.5731   -2.0291 C   0  0  0  0  0  0
   -2.7126    2.4037   -2.9184 C   0  0  0  0  0  0
   -2.7266    3.7848   -2.7439 C   0  0  0  0  0  0
   -0.5687    1.6041    0.1421 C   0  0  0  0  0  0
   -0.1602    2.6941    0.9230 C   0  0  0  0  0  0
   -0.6485    3.8439    0.3365 N   0  0  0  0  0  0
    0.6922    2.6949    2.0975 C   0  0  0  0  0  0
    0.7264    3.8552    2.7850 N   0  0  0  0  0  0
    1.3436    1.6986    2.4168 O   0  0  0  0  0  0
    1.5059    4.1039    4.0004 C   0  0  0  0  0  0
    1.7457    5.6099    4.2674 C   0  0  0  0  0  0
    2.5460    5.8909    5.5547 C   0  0  0  0  0  0
    1.9477    5.1784    6.7783 C   0  0  0  0  0  0
    1.8212    3.6660    6.5342 C   0  0  0  0  0  0
    1.0136    3.3433    5.2613 C   0  0  0  0  0  0
   -2.0836    5.4703   -1.5573 H   0  0  0  0  0  0
   -2.0341    0.5041   -2.1825 H   0  0  0  0  0  0
   -3.2374    1.9695   -3.7569 H   0  0  0  0  0  0
   -3.2638    4.3980   -3.4527 H   0  0  0  0  0  0
   -0.4610    4.7590    0.7194 H   0  0  0  0  0  0
    0.0858    4.5883    2.5190 H   0  0  0  0  0  0
    2.5070    3.7106    3.8035 H   0  0  0  0  0  0
    2.2592    6.0662    3.4194 H   0  0  0  0  0  0
    0.7802    6.1106    4.3595 H   0  0  0  0  0  0
    3.5783    5.5650    5.4164 H   0  0  0  0  0  0
    2.5908    6.9656    5.7360 H   0  0  0  0  0  0
    2.5685    5.3625    7.6561 H   0  0  0  0  0  0
    0.9660    5.5978    7.0042 H   0  0  0  0  0  0
    2.8180    3.2300    6.4485 H   0  0  0  0  0  0
    1.3567    3.1883    7.3979 H   0  0  0  0  0  0
   -0.0282    3.6090    5.4481 H   0  0  0  0  0  0
    1.0375    2.2660    5.0917 H   0  0  0  0  0  0
   -0.2909    0.1274    0.3538 C   0  0  0  0  0  0
    1.0983   -0.1723   -0.2319 N   0  3  0  0  0  0
    1.5667   -1.6401   -0.1501 C   0  0  2  0  0  0
    1.8529   -2.0147    1.3184 C   0  0  0  0  0  0
    2.8059   -1.8254   -1.0562 C   0  0  0  0  0  0
    2.5533   -1.5784   -2.5546 C   0  0  0  0  0  0
    0.7285   -2.2204   -0.5403 H   0  0  0  0  0  0
   -0.2451   -0.1561    1.4044 H   0  0  0  0  0  0
   -0.9809   -0.5361   -0.1689 H   0  0  0  0  0  0
    2.2281   -3.0361    1.3910 H   0  0  0  0  0  0
    0.9583   -1.9680    1.9393 H   0  0  0  0  0  0
    2.6034   -1.3595    1.7638 H   0  0  0  0  0  0
    3.6173   -1.1779   -0.7179 H   0  0  0  0  0  0
    3.1749   -2.8459   -0.9429 H   0  0  0  0  0  0
    3.4541   -1.7776   -3.1359 H   0  0  0  0  0  0
    2.2609   -0.5469   -2.7530 H   0  0  0  0  0  0
    1.7660   -2.2297   -2.9355 H   0  0  0  0  0  0
    1.0801    0.0929   -1.2063 H   0  0  0  0  0  0
    1.7804    0.4106    0.2329 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 53  1  0  0  0
 37 54  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 42  1  0  0  0
 39 45  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
M  CHG  1  37   1
M  END
> <s_m_entry_id>
7694

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34112.5110804362

> <r_psp_Prime_Solv_GB>
-5298.19009354983

> <r_psp_Prime_Coulomb>
-26386.8106406149

> <r_psp_Prime_vdW>
-4030.43897493081

> <r_psp_Prime_Covalent>
4429.52762017548

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.95365503533

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.216369382158

> <r_psp_Prime_Packing>
-56.0210755383459

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.33899013968

> <r_psp_Prime_Bond_SGB>
49965.2558080383

> <r_psp_Prime_Angle_Covalent>
2236.93572143666

> <r_psp_Prime_Angle_SGB>
-21651.3516512622

> <r_psp_Prime_Torsion_Covalent>
1724.25290859914

> <r_psp_Prime_NB14_LJ>
4239.72688029166

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25575.8182274263

> <r_psp_Prime_NB14_SGB>
-15621.4038457135

> <r_psp_Prime_NBShort_LJ>
-7854.70464092194

> <r_psp_Prime_NBShort_Lipo>
-2179.95365503533

> <r_psp_Prime_NBShort_Elec>
-53046.4254282924

> <r_psp_Prime_NBShort_SGB>
17996.2902487858

> <r_psp_Prime_NBLong_LJ>
-415.461214300527

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1083.79656025117

> <r_psp_Prime_NBLong_SGB>
-1250.6317010648

> <r_psp_Prime_Self_SGB>
-34736.3489523334

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
618

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW05IXVtDQEhdKFtDSDNdKVtDSDJdW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0019

> <r_epik_Ionization_Penalty_Charging>
  0.0019

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.00190466968550398

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.479114

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,96387665-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2222

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.34411761716358

> <r_i_glide_ligand_efficiency>
-0.306004900715149

> <r_i_glide_ligand_efficiency_sa>
-0.882670872201711

> <r_i_glide_ligand_efficiency_ln>
-1.75778434538551

> <r_i_glide_gscore>
-7.34411761716358

> <r_i_glide_evdw>
-29.0825939178467

> <r_i_glide_ecoul>
-1.4777752161026

> <r_i_glide_energy>
-30.5603691339493

> <r_i_glide_einternal>
1.97833955287933

> <r_i_glide_emodel>
-31.0029622450511

> <i_i_glide_confnum>
147

> <i_i_glide_posenum>
278

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
96387665

> <s_rge_R1_s_m_title>
96387665

> <s_rge_R1_s_m_entry_id>
17813

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.923

> <s_rge_R1_s_m_smiles>
[*]CNC(C)CC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
761

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
923

> <r_rge_R1_r_sd_MW>
87.1634

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
12.03

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.0342

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CNC(C)CC

> <i_rge_R1_i_sd_canvasUID>
864

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CNC(C)CC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
2645e58b4d81a668d80338b334d57969ba89ecd1936659a47e45d38b

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-31.7327999792105

> <r_psp_MMGBSA_dG_Bind_Coulomb>
70.5687128130994

> <r_psp_MMGBSA_dG_Bind_Covalent>
15.9029222407135

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.118764298977453

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.1720375712207

> <r_psp_MMGBSA_dG_Bind_Packing>
-0.176433111137015

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-74.8942035148366

> <r_psp_MMGBSA_dG_Bind_vdW>
-16.8429965367595

> <r_psp_Lig_Strain_Energy>
23.7937346823576

> <r_psp_Lig_Strain_Coulomb>
0.585550761750703

> <r_psp_Lig_Strain_Covalent>
15.9031231088265

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.442426247350106

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.108157132435849

> <r_psp_Lig_Strain_vdW>
6.97079169686617

> <r_psp_Ligand_Energy>
14.4727602768092

> <r_psp_Ligand_Coulomb>
1.53646051504463

> <r_psp_Ligand_Covalent>
23.2181721133575

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-3.25698512662779

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-16.7441096724081

> <r_psp_Ligand_vdW>
9.71922244744296

> <r_psp_Complex_Energy>
-34112.5110804362

> <r_psp_Complex_Coulomb>
-26386.8106406149

> <r_psp_Complex_Covalent>
4429.52762017548

> <r_psp_Complex_Hbond>
-550.216369382158

> <r_psp_Complex_Lipo>
-2179.95365503533

> <r_psp_Complex_Packing>
-56.0210755383459

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5298.19009354983

> <r_psp_Complex_vdW>
-4030.43897493081

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-55.5265346615124

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
69.9831620513105

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.118764298977226

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.6144638185656

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-0.176433111137065

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-74.786046382399

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-23.8137882336305

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.32219999913377

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.98329999870066

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-7.59511515833386

> <r_i_glide_lipo>
-4.64165023279803

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.07114444491484

> <r_i_glide_erotb>
1.04447303885701

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2326

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   327.469

> <r_qp_dipole>
     6.516

> <r_qp_SASA>
   675.734

> <r_qp_FOSA>
   460.048

> <r_qp_FISA>
    43.097

> <r_qp_PISA>
   172.589

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1185.759

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0358074

> <r_qp_ACxDN^.5/SA>
   0.0102529

> <r_qp_glob>
   0.8017767

> <r_qp_QPpolrz>
    39.096

> <r_qp_QPlogPC16>
    11.451

> <r_qp_QPlogPoct>
    19.185

> <r_qp_QPlogPw>
     9.823

> <r_qp_QPlogPo/w>
     4.015

> <r_qp_QPlogS>
    -4.552

> <r_qp_CIQPlogS>
    -3.535

> <r_qp_QPlogHERG>
    -6.289

> <r_qp_QPPCaco>
   964.070

> <r_qp_QPlogBB>
     0.153

> <r_qp_QPPMDCK>
   526.082

> <r_qp_QPlogKp>
    -3.192

> <r_qp_IP(eV)>
     8.347

> <r_qp_EA(eV)>
     0.412

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.626

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    60.271

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00590320121907964

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,96388285
                    3D
 Structure written by MMmdl.
 50 52  0  0  1  0            999 V2000
   -3.2876   -1.6008    0.1213 C   0  0  0  0  0  0
   -2.1238   -0.8241    0.1200 C   0  0  0  0  0  0
   -0.8533   -1.3489   -0.2523 C   0  0  0  0  0  0
   -0.7726   -2.7016   -0.6291 C   0  0  0  0  0  0
   -1.9310   -3.4764   -0.6344 C   0  0  0  0  0  0
   -3.1593   -2.9344   -0.2669 C   0  0  0  0  0  0
    0.1057   -0.2822   -0.1179 C   0  0  0  0  0  0
   -0.6075    0.8683    0.2552 C   0  0  0  0  0  0
   -1.9192    0.4962    0.4490 N   0  0  0  0  0  0
   -0.1577    2.2047    0.5653 C   0  0  0  0  0  0
    0.9379    2.5902   -0.1125 N   0  0  0  0  0  0
   -0.7679    2.9249    1.3580 O   0  0  0  0  0  0
    1.6298    3.8718    0.0219 C   0  0  0  0  0  0
    2.3253    4.0978    1.3914 C   0  0  0  0  0  0
    3.0969    5.4289    1.4812 C   0  0  0  0  0  0
    4.0619    5.6247    0.3010 C   0  0  0  0  0  0
    3.3271    5.5074   -1.0440 C   0  0  0  0  0  0
    2.5612    4.1763   -1.1763 C   0  0  0  0  0  0
   -4.2465   -1.1948    0.4078 H   0  0  0  0  0  0
    0.1736   -3.1398   -0.9108 H   0  0  0  0  0  0
   -1.8748   -4.5153   -0.9252 H   0  0  0  0  0  0
   -4.0364   -3.5650   -0.2804 H   0  0  0  0  0  0
   -2.6147    1.1552    0.7688 H   0  0  0  0  0  0
    1.4014    1.8989   -0.6842 H   0  0  0  0  0  0
    0.8562    4.6415   -0.0382 H   0  0  0  0  0  0
    1.5970    4.0553    2.2023 H   0  0  0  0  0  0
    3.0348    3.2867    1.5635 H   0  0  0  0  0  0
    2.3861    6.2564    1.5069 H   0  0  0  0  0  0
    3.6472    5.4743    2.4218 H   0  0  0  0  0  0
    4.5473    6.5986    0.3755 H   0  0  0  0  0  0
    4.8587    4.8811    0.3510 H   0  0  0  0  0  0
    2.6270    6.3379   -1.1468 H   0  0  0  0  0  0
    4.0380    5.6085   -1.8649 H   0  0  0  0  0  0
    3.2982    3.3757   -1.2609 H   0  0  0  0  0  0
    1.9908    4.1797   -2.1065 H   0  0  0  0  0  0
    3.1963   -0.2168    3.1155 C   0  0  0  0  0  0
    2.1176   -0.6357    2.1078 C   0  0  2  0  0  0
    1.8854   -1.9474    2.1821 F   0  0  0  0  0  0
    2.4775   -0.2024    0.6694 C   0  0  0  0  0  0
    1.4519   -0.4920   -0.3398 N   0  0  0  0  0  0
    1.9386   -0.3965   -1.7111 C   0  0  0  0  0  0
    3.3358    0.8650    3.1172 H   0  0  0  0  0  0
    4.1574   -0.6761    2.8817 H   0  0  0  0  0  0
    2.9230   -0.5160    4.1278 H   0  0  0  0  0  0
    1.1815   -0.1633    2.4087 H   0  0  0  0  0  0
    2.6668    0.8701    0.6754 H   0  0  0  0  0  0
    3.4177   -0.6758    0.3825 H   0  0  0  0  0  0
    1.3999   -1.0704   -2.3784 H   0  0  0  0  0  0
    2.9770   -0.7266   -1.7606 H   0  0  0  0  0  0
    1.9469    0.6340   -2.0679 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 45  1  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 41 48  1  0  0  0
 41 49  1  0  0  0
 41 50  1  0  0  0
M  END
> <s_m_entry_id>
7645

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34103.9975832438

> <r_psp_Prime_Solv_GB>
-5196.24098734085

> <r_psp_Prime_Coulomb>
-26474.0996216466

> <r_psp_Prime_vdW>
-4041.2684713713

> <r_psp_Prime_Covalent>
4435.45976589283

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2181.44850125969

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.147233530644

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.112873498619

> <r_psp_Prime_Bond_SGB>
49954.569917568

> <r_psp_Prime_Angle_Covalent>
2227.43442802158

> <r_psp_Prime_Angle_SGB>
-21645.2899159052

> <r_psp_Prime_Torsion_Covalent>
1740.91246437264

> <r_psp_Prime_NB14_LJ>
4241.09784176583

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25548.4301062692

> <r_psp_Prime_NB14_SGB>
-15622.941079198

> <r_psp_Prime_NBShort_LJ>
-7867.37535406863

> <r_psp_Prime_NBShort_Lipo>
-2181.44850125969

> <r_psp_Prime_NBShort_Elec>
-53039.3802849208

> <r_psp_Prime_NBShort_SGB>
18014.5845252857

> <r_psp_Prime_NBLong_LJ>
-414.9909590685

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.85055700499

> <r_psp_Prime_NBLong_SGB>
-1168.59190530562

> <r_psp_Prime_Self_SGB>
-34728.5725297857

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
569

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oW0NIM10pW0NIMl1bQ0BASF0oRilbQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF0zW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTM=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0005

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0005

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
32.60232

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,96388285-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2233

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-7.11938779057193

> <r_i_glide_ligand_efficiency>
-0.296641157940497

> <r_i_glide_ligand_efficiency_sa>
-0.855661164243902

> <r_i_glide_ligand_efficiency_ln>
-1.70399618570233

> <r_i_glide_gscore>
-7.11938779057193

> <r_i_glide_evdw>
-28.5518836975098

> <r_i_glide_ecoul>
0.189946219325066

> <r_i_glide_energy>
-28.3619374781847

> <r_i_glide_einternal>
3.72058749198914

> <r_i_glide_emodel>
-36.3187580755142

> <i_i_glide_confnum>
97

> <i_i_glide_posenum>
386

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
96388285

> <s_rge_R1_s_m_title>
96388285

> <s_rge_R1_s_m_entry_id>
17818

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.924

> <s_rge_R1_s_m_smiles>
[*]N(C)C[C@@H](F)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
762

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
924

> <r_rge_R1_r_sd_MW>
91.1273

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
12.03

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.5623

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
C[C@H](F)CNC

> <i_rge_R1_i_sd_canvasUID>
865

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
C[C@H](F)CNC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
2db26fa3c3495b016a9b144c515e104698a1ac7b5993b9f17d14c64e

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-19.766440139756

> <r_psp_MMGBSA_dG_Bind_Coulomb>
2.91868357746716

> <r_psp_MMGBSA_dG_Bind_Covalent>
17.76769072753

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0496284474626236

> <r_psp_MMGBSA_dG_Bind_Lipo>
-27.5949644655666

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
15.1476806560549

> <r_psp_MMGBSA_dG_Bind_vdW>
-27.9559021876807

> <r_psp_Lig_Strain_Energy>
24.343266677654

> <r_psp_Lig_Strain_Coulomb>
2.44682801060776

> <r_psp_Lig_Strain_Covalent>
17.767891595644

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.746377343547203

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.738733968231941

> <r_psp_Lig_Strain_vdW>
5.6136583831814

> <r_psp_Ligand_Energy>
11.019897629712

> <r_psp_Ligand_Coulomb>
-18.1024912810928

> <r_psp_Ligand_Covalent>
27.2855493438914

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-3.32890445664251

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-4.83688763431596

> <r_psp_Ligand_vdW>
10.0026316578719

> <r_psp_Complex_Energy>
-34103.9975832438

> <r_psp_Complex_Coulomb>
-26474.0996216466

> <r_psp_Complex_Covalent>
4435.45976589283

> <r_psp_Complex_Hbond>
-550.147233530644

> <r_psp_Complex_Lipo>
-2181.44850125969

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5196.24098734085

> <r_psp_Complex_vdW>
-4041.2684713713

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-44.1097068173622

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
0.471855566818704

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0496284474623963

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.8485871220146

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
15.8864146242886

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-33.5695605708665

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-0.823601672489834

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.23540250873475

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-4.73101614827923

> <r_i_glide_lipo>
-3.86447881930704

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.6283913176946

> <r_i_glide_erotb>
0.856720959718748

> <r_i_glide_esite>
-0.0841363613123003

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2382

> <s_rge_R1_s_st_Chirality_1>
2_S_3_4_1_10

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   331.432

> <r_qp_dipole>
     3.984

> <r_qp_SASA>
   602.262

> <r_qp_FOSA>
   356.570

> <r_qp_FISA>
    55.700

> <r_qp_PISA>
   161.066

> <r_qp_WPSA>
    28.926

> <r_qp_volume>
  1097.204

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0144635

> <r_qp_ACxDN^.5/SA>
   0.0082186

> <r_qp_glob>
   0.8542222

> <r_qp_QPpolrz>
    36.084

> <r_qp_QPlogPC16>
    10.230

> <r_qp_QPlogPoct>
    16.509

> <r_qp_QPlogPw>
     7.927

> <r_qp_QPlogPo/w>
     3.900

> <r_qp_QPlogS>
    -3.908

> <r_qp_CIQPlogS>
    -3.905

> <r_qp_QPlogHERG>
    -5.385

> <r_qp_QPPCaco>
   732.149

> <r_qp_QPlogBB>
     0.223

> <r_qp_QPPMDCK>
   562.777

> <r_qp_QPlogKp>
    -3.561

> <r_qp_IP(eV)>
     8.193

> <r_qp_EA(eV)>
     0.434

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.641

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
    28.926

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    49.115

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0112408025646904

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,96388285
                    3D
 Structure written by MMmdl.
 50 52  0  0  1  0            999 V2000
   -3.3379   -1.3803    0.1115 C   0  0  0  0  0  0
   -2.1741   -0.6039    0.0928 C   0  0  0  0  0  0
   -0.8853   -1.1507   -0.1809 C   0  0  0  0  0  0
   -0.7954   -2.5350   -0.4261 C   0  0  0  0  0  0
   -1.9531   -3.3103   -0.4120 C   0  0  0  0  0  0
   -3.1955   -2.7419   -0.1507 C   0  0  0  0  0  0
    0.0636   -0.0598   -0.1042 C   0  0  0  0  0  0
   -0.6741    1.1039    0.1657 C   0  0  0  0  0  0
   -1.9912    0.7390    0.3232 N   0  0  0  0  0  0
   -0.2435    2.4651    0.3988 C   0  0  0  0  0  0
    0.9264    2.7873   -0.1834 N   0  0  0  0  0  0
   -0.9267    3.2556    1.0532 O   0  0  0  0  0  0
    1.6110    4.0764   -0.0867 C   0  0  0  0  0  0
    2.1919    4.3992    1.3161 C   0  0  0  0  0  0
    2.9604    5.7341    1.3754 C   0  0  0  0  0  0
    4.0208    5.8457    0.2685 C   0  0  0  0  0  0
    3.3979    5.6339   -1.1208 C   0  0  0  0  0  0
    2.6398    4.2957   -1.2221 C   0  0  0  0  0  0
   -4.3073   -0.9532    0.3219 H   0  0  0  0  0  0
    0.1531   -3.0100   -0.6176 H   0  0  0  0  0  0
   -1.8851   -4.3714   -0.6025 H   0  0  0  0  0  0
   -4.0716   -3.3738   -0.1453 H   0  0  0  0  0  0
   -2.7028    1.4149    0.5617 H   0  0  0  0  0  0
    1.4409    2.0489   -0.6414 H   0  0  0  0  0  0
    0.8497    4.8401   -0.2661 H   0  0  0  0  0  0
    1.3986    4.4123    2.0644 H   0  0  0  0  0  0
    2.8809    3.6025    1.6021 H   0  0  0  0  0  0
    2.2541    6.5607    1.2830 H   0  0  0  0  0  0
    3.4316    5.8472    2.3526 H   0  0  0  0  0  0
    4.5052    6.8217    0.3143 H   0  0  0  0  0  0
    4.8058    5.1065    0.4362 H   0  0  0  0  0  0
    2.7116    6.4542   -1.3376 H   0  0  0  0  0  0
    4.1740    5.6784   -1.8859 H   0  0  0  0  0  0
    3.3777    3.4923   -1.1887 H   0  0  0  0  0  0
    2.1480    4.2328   -2.1942 H   0  0  0  0  0  0
    3.3680   -1.0708    2.9749 C   0  0  0  0  0  0
    2.3298   -1.2488    1.8586 C   0  0  1  0  0  0
    1.1249   -1.4838    2.3804 F   0  0  0  0  0  0
    2.3239   -0.0480    0.8880 C   0  0  0  0  0  0
    1.4297   -0.2037   -0.2626 N   0  0  0  0  0  0
    2.0045   -0.9693   -1.3650 C   0  0  0  0  0  0
    4.3719   -0.9474    2.5671 H   0  0  0  0  0  0
    3.3842   -1.9378    3.6360 H   0  0  0  0  0  0
    3.1466   -0.1934    3.5838 H   0  0  0  0  0  0
    2.5796   -2.1537    1.3028 H   0  0  0  0  0  0
    2.0364    0.8470    1.4408 H   0  0  0  0  0  0
    3.3392    0.1386    0.5344 H   0  0  0  0  0  0
    1.9506   -2.0430   -1.1950 H   0  0  0  0  0  0
    3.0705   -0.7552   -1.4480 H   0  0  0  0  0  0
    1.5697   -0.6816   -2.3227 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 45  1  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 41 48  1  0  0  0
 41 49  1  0  0  0
 41 50  1  0  0  0
M  END
> <s_m_entry_id>
7653

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34121.5428268516

> <r_psp_Prime_Solv_GB>
-5196.64433055911

> <r_psp_Prime_Coulomb>
-26472.4853346735

> <r_psp_Prime_vdW>
-4050.36383644467

> <r_psp_Prime_Covalent>
4420.8805691035

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.37707157685

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.300288713397

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.941250906201

> <r_psp_Prime_Bond_SGB>
49964.6273019951

> <r_psp_Prime_Angle_Covalent>
2229.17021433956

> <r_psp_Prime_Angle_SGB>
-21652.2271643382

> <r_psp_Prime_Torsion_Covalent>
1722.76910385773

> <r_psp_Prime_NB14_LJ>
4238.44873152099

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25548.1655149089

> <r_psp_Prime_NB14_SGB>
-15618.8331084648

> <r_psp_Prime_NBShort_LJ>
-7873.76095236878

> <r_psp_Prime_NBShort_Lipo>
-2176.37707157685

> <r_psp_Prime_NBShort_Elec>
-53037.3312740385

> <r_psp_Prime_NBShort_SGB>
18015.9669977469

> <r_psp_Prime_NBLong_LJ>
-415.051615596883

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.68042445617

> <r_psp_Prime_NBLong_SGB>
-1170.25001521356

> <r_psp_Prime_Self_SGB>
-34735.9283422847

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
577

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oW0NIM10pW0NIMl1bQ0BIXShGKVtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0005

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0005

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.20606

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,96388285-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2232

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-6.87147930190716

> <r_i_glide_ligand_efficiency>
-0.286311637579465

> <r_i_glide_ligand_efficiency_sa>
-0.825865671671106

> <r_i_glide_ligand_efficiency_ln>
-1.64466030858557

> <r_i_glide_gscore>
-6.87147930190716

> <r_i_glide_evdw>
-34.3283538818359

> <r_i_glide_ecoul>
-0.358958780765533

> <r_i_glide_energy>
-34.6873126626015

> <r_i_glide_einternal>
8.6727819442749

> <r_i_glide_emodel>
-37.3009890771694

> <i_i_glide_confnum>
241

> <i_i_glide_posenum>
72

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
96388285

> <s_rge_R1_s_m_title>
96388285

> <s_rge_R1_s_m_entry_id>
17818

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.924

> <s_rge_R1_s_m_smiles>
[*]N(C)C[C@@H](F)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
762

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
924

> <r_rge_R1_r_sd_MW>
91.1273

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
12.03

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.5623

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
C[C@H](F)CNC

> <i_rge_R1_i_sd_canvasUID>
865

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
C[C@H](F)CNC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
49090c6c59984f1a3fa479957fc6df7ce080e775d2de79704cf47caf

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-41.2465532505594

> <r_psp_MMGBSA_dG_Bind_Coulomb>
3.84993836881404

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.51343408110188

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.202683630216256

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.3979579083102

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
15.2266328955584

> <r_psp_MMGBSA_dG_Bind_vdW>
-39.2359170574164

> <r_psp_Lig_Strain_Energy>
13.7924582775628

> <r_psp_Lig_Strain_Coulomb>
7.84656807390208

> <r_psp_Lig_Strain_Covalent>
1.51363494921596

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
1.53708115788297

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-3.46529969078823

> <r_psp_Lig_Strain_vdW>
6.36047378735003

> <r_psp_Ligand_Energy>
14.9547671327885

> <r_psp_Ligand_Coulomb>
-17.419459099299

> <r_psp_Ligand_Covalent>
28.9606092009877

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-3.45448133106111

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-5.31918309207768

> <r_psp_Ligand_vdW>
12.1872814542386

> <r_psp_Complex_Energy>
-34121.5428268516

> <r_psp_Complex_Coulomb>
-26472.4853346735

> <r_psp_Complex_Covalent>
4420.8805691035

> <r_psp_Complex_Hbond>
-550.300288713397

> <r_psp_Complex_Lipo>
-2176.37707157685

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5196.64433055911

> <r_psp_Complex_vdW>
-4050.36383644467

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-55.0390115280679

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.99662970512873

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.202683630216029

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.9350390661884

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
18.6919325863482

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-45.5963908447711

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.71860638543997

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.57790957815996

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.87219287385878

> <r_i_glide_lipo>
-4.97374537430825

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-0.984193376111037

> <r_i_glide_erotb>
0.856720959718748

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2407

> <s_rge_R1_s_st_Chirality_1>
2_S_3_4_1_10

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   331.432

> <r_qp_dipole>
     5.101

> <r_qp_SASA>
   619.403

> <r_qp_FOSA>
   379.402

> <r_qp_FISA>
    60.702

> <r_qp_PISA>
   156.909

> <r_qp_WPSA>
    22.390

> <r_qp_volume>
  1111.943

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0234025

> <r_qp_ACxDN^.5/SA>
   0.0079912

> <r_qp_glob>
   0.8380055

> <r_qp_QPpolrz>
    36.634

> <r_qp_QPlogPC16>
    10.388

> <r_qp_QPlogPoct>
    16.756

> <r_qp_QPlogPw>
     7.972

> <r_qp_QPlogPo/w>
     3.922

> <r_qp_QPlogS>
    -4.182

> <r_qp_CIQPlogS>
    -3.905

> <r_qp_QPlogHERG>
    -5.628

> <r_qp_QPPCaco>
   656.398

> <r_qp_QPlogBB>
     0.139

> <r_qp_QPPMDCK>
   460.533

> <r_qp_QPlogKp>
    -3.668

> <r_qp_IP(eV)>
     8.003

> <r_qp_EA(eV)>
     0.352

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.674

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
    22.390

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    49.359

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00468144293375317

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,96388422
                    3D
 Structure written by MMmdl.
 51 54  0  0  1  0            999 V2000
   -3.3537   -1.2969   -0.2711 C   0  0  0  0  0  0
   -2.1993   -0.5188   -0.1314 C   0  0  0  0  0  0
   -0.8915   -1.0832   -0.0906 C   0  0  0  0  0  0
   -0.7698   -2.4828   -0.1790 C   0  0  0  0  0  0
   -1.9172   -3.2606   -0.3205 C   0  0  0  0  0  0
   -3.1795   -2.6769   -0.3676 C   0  0  0  0  0  0
    0.0395    0.0105    0.0672 C   0  0  0  0  0  0
   -0.7148    1.1929    0.0800 C   0  0  0  0  0  0
   -2.0432    0.8406    0.0041 N   0  0  0  0  0  0
   -0.3184    2.5683    0.2766 C   0  0  0  0  0  0
    0.9431    2.8462   -0.0988 N   0  0  0  0  0  0
   -1.1063    3.4095    0.7142 O   0  0  0  0  0  0
    1.5972    4.1526   -0.0068 C   0  0  0  0  0  0
    1.8708    4.6479    1.4396 C   0  0  0  0  0  0
    2.6156    5.9956    1.5035 C   0  0  0  0  0  0
    3.8823    6.0042    0.6334 C   0  0  0  0  0  0
    3.5582    5.6307   -0.8218 C   0  0  0  0  0  0
    2.8363    4.2732   -0.9274 C   0  0  0  0  0  0
   -4.3400   -0.8576   -0.3006 H   0  0  0  0  0  0
    0.1966   -2.9611   -0.1331 H   0  0  0  0  0  0
   -1.8259   -4.3346   -0.3909 H   0  0  0  0  0  0
   -4.0476   -3.3107   -0.4763 H   0  0  0  0  0  0
   -2.7772    1.5339    0.0341 H   0  0  0  0  0  0
    1.5354    2.0729   -0.3655 H   0  0  0  0  0  0
    0.8902    4.8744   -0.4243 H   0  0  0  0  0  0
    0.9372    4.7336    1.9970 H   0  0  0  0  0  0
    2.4792    3.9061    1.9586 H   0  0  0  0  0  0
    1.9463    6.7921    1.1746 H   0  0  0  0  0  0
    2.8744    6.2267    2.5376 H   0  0  0  0  0  0
    4.3511    6.9883    0.6695 H   0  0  0  0  0  0
    4.6122    5.3021    1.0396 H   0  0  0  0  0  0
    2.9318    6.4077   -1.2627 H   0  0  0  0  0  0
    4.4746    5.6101   -1.4130 H   0  0  0  0  0  0
    3.5538    3.4960   -0.6594 H   0  0  0  0  0  0
    2.5528    4.0964   -1.9661 H   0  0  0  0  0  0
    1.2806   -0.0721    2.7882 C   0  0  0  0  0  0
    2.0994   -1.2786    2.3983 C   0  0  0  0  0  0
    2.0887   -0.0592    1.4979 C   0  0  0  0  0  0
    3.3629    0.8135    1.5034 C   0  0  0  0  0  0
    1.4025   -0.1741    0.2015 N   0  0  0  0  0  0
    2.1622   -0.8297   -0.8606 C   0  0  0  0  0  0
    1.6154    0.5360    3.6291 H   0  0  0  0  0  0
    0.1942   -0.1585    2.7574 H   0  0  0  0  0  0
    2.9984   -1.5060    2.9719 H   0  0  0  0  0  0
    1.5745   -2.1790    2.0773 H   0  0  0  0  0  0
    3.7159    1.0142    2.5156 H   0  0  0  0  0  0
    3.1892    1.7766    1.0284 H   0  0  0  0  0  0
    4.1845    0.3304    0.9757 H   0  0  0  0  0  0
    1.9958   -0.3437   -1.8225 H   0  0  0  0  0  0
    1.9660   -1.8999   -0.9024 H   0  0  0  0  0  0
    3.2332   -0.7475   -0.6812 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 38  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 41 49  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
M  END
> <s_m_entry_id>
7600

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34120.8058664927

> <r_psp_Prime_Solv_GB>
-5189.00887703485

> <r_psp_Prime_Coulomb>
-26485.2499852524

> <r_psp_Prime_vdW>
-4055.91979818517

> <r_psp_Prime_Covalent>
4432.74487456439

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.02184557159

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.097701025502

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.242381197599

> <r_psp_Prime_Bond_SGB>
49964.7868383155

> <r_psp_Prime_Angle_Covalent>
2223.10414094593

> <r_psp_Prime_Angle_SGB>
-21653.8956577735

> <r_psp_Prime_Torsion_Covalent>
1742.39835242086

> <r_psp_Prime_NB14_LJ>
4241.21544005632

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25541.412667832

> <r_psp_Prime_NB14_SGB>
-15615.6235056202

> <r_psp_Prime_NBShort_LJ>
-7882.3687674889

> <r_psp_Prime_NBShort_Lipo>
-2177.02184557159

> <r_psp_Prime_NBShort_Elec>
-53044.8216347408

> <r_psp_Prime_NBShort_SGB>
18016.8030404645

> <r_psp_Prime_NBLong_LJ>
-414.766470752595

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.1589816564

> <r_psp_Prime_NBLong_SGB>
-1164.13450677652

> <r_psp_Prime_Self_SGB>
-34736.9450856446

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
524

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oW0NIM10pQzMoW0NIM10pW0NIMl1bQ0gyXTMpYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0248

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0248

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
41.511953

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,96388422-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1506

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-7.64457194046166

> <r_i_glide_ligand_efficiency>
-0.318523830852569

> <r_i_glide_ligand_efficiency_sa>
-0.918781715386262

> <r_i_glide_ligand_efficiency_ln>
-1.82969685190127

> <r_i_glide_gscore>
-7.64457194046166

> <r_i_glide_evdw>
-36.5156631469727

> <r_i_glide_ecoul>
-1.09924256801605

> <r_i_glide_energy>
-37.6149057149887

> <r_i_glide_einternal>
5.54791164398193

> <r_i_glide_emodel>
-50.7307700793431

> <i_i_glide_confnum>
92

> <i_i_glide_posenum>
171

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
96388422

> <s_rge_R1_s_m_title>
96388422

> <s_rge_R1_s_m_entry_id>
17228

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.640

> <s_rge_R1_s_m_smiles>
[*]N(C)C1(C)CC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
512

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
640

> <r_rge_R1_r_sd_MW>
85.1475

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
12.03

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.4789

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
C1CC1(C)NC

> <i_rge_R1_i_sd_canvasUID>
581

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
C1CC1(C)NC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
b3940f9fd8c0bf4a219adfde05b5a684ccc5608f193899b15742b16e

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-40.1354239782522

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.76478315048735

> <r_psp_MMGBSA_dG_Bind_Covalent>
8.74690259118233

> <r_psp_MMGBSA_dG_Bind_Hbond>
-9.59423213089394e-005

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.4183082818058

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
24.0535595370466

> <r_psp_MMGBSA_dG_Bind_vdW>
-44.7526987317824

> <r_psp_Lig_Strain_Energy>
11.2189027366552

> <r_psp_Lig_Strain_Coulomb>
0.313056993657067

> <r_psp_Lig_Strain_Covalent>
8.74710345929725

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0763926446921195

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.63700600279941

> <r_psp_Lig_Strain_vdW>
2.71935564180812

> <r_psp_Ligand_Energy>
14.5805982193465

> <r_psp_Ligand_Coulomb>
-22.5693881589429

> <r_psp_Ligand_Covalent>
33.591446151794

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.07890495230022

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-6.51065620930548

> <r_psp_Ligand_vdW>
12.1481013881012

> <r_psp_Complex_Energy>
-34120.8058664927

> <r_psp_Complex_Coulomb>
-26485.2499852524

> <r_psp_Complex_Covalent>
4432.74487456439

> <r_psp_Complex_Hbond>
-550.097701025502

> <r_psp_Complex_Lipo>
-2177.02184557159

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.00887703485

> <r_psp_Complex_vdW>
-4055.91979818517

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-51.3543267148561

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.07784014418576

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.00020086811400688

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-9.59423210815658e-005

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.4947009264929

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
24.6905655398477

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-47.4720543735953

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.67230933242718

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.50846399864076

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.60624865259569

> <r_i_glide_lipo>
-4.52809889262446

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.0105284614292

> <r_i_glide_erotb>
0.884724956143038

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2175

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   325.453

> <r_qp_dipole>
     3.597

> <r_qp_SASA>
   596.447

> <r_qp_FOSA>
   381.965

> <r_qp_FISA>
    58.699

> <r_qp_PISA>
   155.783

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1099.955

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0117650

> <r_qp_ACxDN^.5/SA>
   0.0082987

> <r_qp_glob>
   0.8639918

> <r_qp_QPpolrz>
    36.786

> <r_qp_QPlogPC16>
    10.450

> <r_qp_QPlogPoct>
    16.648

> <r_qp_QPlogPw>
     8.108

> <r_qp_QPlogPo/w>
     3.784

> <r_qp_QPlogS>
    -3.843

> <r_qp_CIQPlogS>
    -3.590

> <r_qp_QPlogHERG>
    -5.202

> <r_qp_QPPCaco>
   685.734

> <r_qp_QPlogBB>
     0.197

> <r_qp_QPPMDCK>
   364.027

> <r_qp_QPlogKp>
    -3.731

> <r_qp_IP(eV)>
     8.068

> <r_qp_EA(eV)>
     0.403

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.695

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    48.242

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00867888947344457

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,96450990
                    3D
 Structure written by MMmdl.
 54 57  0  0  1  0            999 V2000
   -3.2142   -1.7061    0.0693 C   0  0  0  0  0  0
   -2.1839   -0.7595    0.0475 C   0  0  0  0  0  0
   -0.8067   -1.1221   -0.0129 C   0  0  0  0  0  0
   -0.4838   -2.4917   -0.0593 C   0  0  0  0  0  0
   -1.5073   -3.4369   -0.0374 C   0  0  0  0  0  0
   -2.8420   -3.0490    0.0260 C   0  0  0  0  0  0
   -0.0440    0.1066   -0.0146 C   0  0  0  0  0  0
   -0.9616    1.1625    0.0285 C   0  0  0  0  0  0
   -2.2274    0.6150    0.0629 N   0  0  0  0  0  0
   -0.7099    2.5882   -0.0498 C   0  0  0  0  0  0
   -1.7363    3.3739    0.3350 N   0  0  0  0  0  0
    0.3793    3.0264   -0.4245 O   0  0  0  0  0  0
   -1.7355    4.8385    0.3364 C   0  0  0  0  0  0
   -1.7193    5.4940   -1.0708 C   0  0  0  0  0  0
   -1.7703    7.0341   -1.0370 C   0  0  0  0  0  0
   -2.9176    7.5619   -0.1605 C   0  0  0  0  0  0
   -2.8412    6.9859    1.2626 C   0  0  0  0  0  0
   -2.8138    5.4446    1.2673 C   0  0  0  0  0  0
   -4.2547   -1.4192    0.1128 H   0  0  0  0  0  0
    0.5433   -2.8189   -0.1116 H   0  0  0  0  0  0
   -1.2611   -4.4882   -0.0713 H   0  0  0  0  0  0
   -3.6097   -3.8090    0.0387 H   0  0  0  0  0  0
   -3.0564    1.1909    0.0803 H   0  0  0  0  0  0
   -2.6134    2.9342    0.5704 H   0  0  0  0  0  0
   -0.7908    5.1388    0.7976 H   0  0  0  0  0  0
   -0.8349    5.1820   -1.6279 H   0  0  0  0  0  0
   -2.5857    5.1413   -1.6325 H   0  0  0  0  0  0
   -0.8214    7.4169   -0.6576 H   0  0  0  0  0  0
   -1.8691    7.4230   -2.0513 H   0  0  0  0  0  0
   -2.8854    8.6515   -0.1230 H   0  0  0  0  0  0
   -3.8756    7.2995   -0.6123 H   0  0  0  0  0  0
   -1.9458    7.3647    1.7582 H   0  0  0  0  0  0
   -3.6863    7.3430    1.8526 H   0  0  0  0  0  0
   -3.7953    5.0932    0.9445 H   0  0  0  0  0  0
   -2.6712    5.0905    2.2896 H   0  0  0  0  0  0
    1.9749   -0.3608   -1.2763 C   0  0  0  0  0  0
    1.3359    0.1647   -0.0698 N   0  0  0  0  0  0
    2.1549    0.0838    1.1568 C   0  0  0  0  0  0
    2.3353   -1.3798    1.6392 C   0  0  0  0  0  0
    3.4863    0.8704    1.1036 C   0  0  0  0  0  0
    3.2093    1.4024    2.5144 C   0  0  0  0  0  0
    1.7364    1.0301    2.3092 C   0  0  0  0  0  0
    1.6120    0.1439   -2.1723 H   0  0  0  0  0  0
    1.9107   -1.4462   -1.3457 H   0  0  0  0  0  0
    3.0428   -0.1447   -1.2558 H   0  0  0  0  0  0
    2.9959   -1.4430    2.5045 H   0  0  0  0  0  0
    2.7682   -2.0124    0.8641 H   0  0  0  0  0  0
    1.3840   -1.8186    1.9393 H   0  0  0  0  0  0
    4.3886    0.2663    0.9992 H   0  0  0  0  0  0
    3.5023    1.6578    0.3467 H   0  0  0  0  0  0
    3.6983    0.8247    3.3006 H   0  0  0  0  0  0
    3.4072    2.4649    2.6600 H   0  0  0  0  0  0
    1.1287    1.8796    1.9980 H   0  0  0  0  0  0
    1.2509    0.5519    3.1610 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 38 42  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
 41 42  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
 42 53  1  0  0  0
 42 54  1  0  0  0
M  END
> <s_m_entry_id>
7807

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34112.453806106

> <r_psp_Prime_Solv_GB>
-5191.09442586069

> <r_psp_Prime_Coulomb>
-26483.7741939754

> <r_psp_Prime_vdW>
-4057.28282915917

> <r_psp_Prime_Covalent>
4445.90202819239

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.85058791748

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.101263398091

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.498758628568

> <r_psp_Prime_Bond_SGB>
49960.5605644427

> <r_psp_Prime_Angle_Covalent>
2225.41004483521

> <r_psp_Prime_Angle_SGB>
-21652.0305788356

> <r_psp_Prime_Torsion_Covalent>
1752.99322472861

> <r_psp_Prime_NB14_LJ>
4241.93856842984

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25548.6646789153

> <r_psp_Prime_NB14_SGB>
-15616.4142825587

> <r_psp_Prime_NBShort_LJ>
-7884.28827192722

> <r_psp_Prime_NBShort_Lipo>
-2179.85058791748

> <r_psp_Prime_NBShort_Elec>
-53050.1843210025

> <r_psp_Prime_NBShort_SGB>
18015.7079042431

> <r_psp_Prime_NBLong_LJ>
-414.9331256618

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.74544811188

> <r_psp_Prime_NBLong_SGB>
-1165.34104240042

> <r_psp_Prime_Self_SGB>
-34733.5769907517

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
731

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oW0NIM10pQzMoW0NIM10pW0NIMl1bQ0gyXVtDSDJdMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0122

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0122

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
52.363825

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,96450990-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
432

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.75686282203657

> <r_i_glide_ligand_efficiency>
-0.350274512881463

> <r_i_glide_ligand_efficiency_sa>
-1.02420888781033

> <r_i_glide_ligand_efficiency_ln>
-2.07563891082529

> <r_i_glide_gscore>
-8.75686282203657

> <r_i_glide_evdw>
-35.4864463806152

> <r_i_glide_ecoul>
-0.905179560184479

> <r_i_glide_energy>
-36.3916259407997

> <r_i_glide_einternal>
4.95521068572998

> <r_i_glide_emodel>
-46.9345215049409

> <i_i_glide_confnum>
291

> <i_i_glide_posenum>
140

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
96450990

> <s_rge_R1_s_m_title>
96450990

> <s_rge_R1_s_m_entry_id>
16279

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.185

> <s_rge_R1_s_m_smiles>
[*]N(C)C1(C)CCC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
117

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
185

> <r_rge_R1_r_sd_MW>
99.1741

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
12.03

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.9351

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CNC1(C)CCC1

> <i_rge_R1_i_sd_canvasUID>
131

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CNC1(C)CCC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
832f1477f47579f5537ab14182447db740ebb33238ef88de5af00ec9

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-45.29130096874

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.40513872150404

> <r_psp_MMGBSA_dG_Bind_Covalent>
11.7535866810949

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00365831490978508

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.9748674250732

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
22.0460343965415

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.7072575847938

> <r_psp_Lig_Strain_Energy>
11.8893889893104

> <r_psp_Lig_Strain_Coulomb>
-0.549031380504843

> <r_psp_Lig_Strain_Covalent>
11.75378754921

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.121254662355092

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.754219615363269

> <r_psp_Lig_Strain_vdW>
1.31759777361345

> <r_psp_Ligand_Energy>
28.0885355965527

> <r_psp_Ligand_Coulomb>
-20.4532413108691

> <r_psp_Ligand_Covalent>
43.7419156898813

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.35108815492655

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-6.58867989464254

> <r_psp_Ligand_vdW>
13.7396292671096

> <r_psp_Complex_Energy>
-34112.453806106

> <r_psp_Complex_Coulomb>
-26483.7741939754

> <r_psp_Complex_Covalent>
4445.90202819239

> <r_psp_Complex_Hbond>
-550.101263398091

> <r_psp_Complex_Lipo>
-2179.85058791748

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5191.09442586069

> <r_psp_Complex_vdW>
-4057.28282915917

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-57.1806899580042

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.8561073410383

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.00020086811400688

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0036583149095577

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-27.0961220874233

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
22.8002540119069

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.0248553584115

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.8116520387496

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.7174780581244

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.7353956003564

> <r_i_glide_lipo>
-5.56271213568111

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.10515008948247

> <r_i_glide_erotb>
0.821098656185444

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
617

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   339.480

> <r_qp_dipole>
     5.770

> <r_qp_SASA>
   641.101

> <r_qp_FOSA>
   455.183

> <r_qp_FISA>
    36.040

> <r_qp_PISA>
   149.878

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1159.287

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0287185

> <r_qp_ACxDN^.5/SA>
   0.0077207

> <r_qp_glob>
   0.8324653

> <r_qp_QPpolrz>
    39.104

> <r_qp_QPlogPC16>
    10.750

> <r_qp_QPlogPoct>
    17.477

> <r_qp_QPlogPw>
     8.021

> <r_qp_QPlogPo/w>
     4.296

> <r_qp_QPlogS>
    -4.631

> <r_qp_CIQPlogS>
    -3.808

> <r_qp_QPlogHERG>
    -5.684

> <r_qp_QPPCaco>
  1124.690

> <r_qp_QPlogBB>
     0.374

> <r_qp_QPPMDCK>
   621.427

> <r_qp_QPlogKp>
    -3.334

> <r_qp_IP(eV)>
     8.089

> <r_qp_EA(eV)>
     0.381

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.843

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    48.925

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00367445972666903

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,96462825
                    3D
 Structure written by MMmdl.
 54 57  0  0  1  0            999 V2000
    2.4566    4.2861   -2.7931 C   0  0  0  0  0  0
    2.6786    3.1323   -2.0335 C   0  0  0  0  0  0
    1.6187    2.3355   -1.5046 C   0  0  0  0  0  0
    0.2967    2.7374   -1.7872 C   0  0  0  0  0  0
    0.0723    3.8833   -2.5471 C   0  0  0  0  0  0
    1.1310    4.6410   -3.0346 C   0  0  0  0  0  0
    2.2386    1.2501   -0.7671 C   0  0  0  0  0  0
    3.6236    1.3932   -0.9089 C   0  0  0  0  0  0
    3.8536    2.5348   -1.6467 N   0  0  0  0  0  0
    4.6848    0.5674   -0.3584 C   0  0  0  0  0  0
    5.9241    0.8409   -0.8163 N   0  0  0  0  0  0
    4.4450   -0.3308    0.4505 O   0  0  0  0  0  0
    7.1545    0.1529   -0.4192 C   0  0  0  0  0  0
    8.3059    0.3364   -1.4370 C   0  0  0  0  0  0
    9.6138   -0.3678   -1.0252 C   0  0  0  0  0  0
   10.0454   -0.0030    0.4044 C   0  0  0  0  0  0
    8.9259   -0.2968    1.4157 C   0  0  0  0  0  0
    7.6034    0.4034    1.0455 C   0  0  0  0  0  0
    3.2702    4.8802   -3.1826 H   0  0  0  0  0  0
   -0.5539    2.1753   -1.4391 H   0  0  0  0  0  0
   -0.9414    4.1881   -2.7622 H   0  0  0  0  0  0
    0.9194    5.5247   -3.6189 H   0  0  0  0  0  0
    4.7879    2.8530   -1.8579 H   0  0  0  0  0  0
    6.0444    1.6410   -1.4191 H   0  0  0  0  0  0
    6.9293   -0.9158   -0.4672 H   0  0  0  0  0  0
    7.9991   -0.0208   -2.4213 H   0  0  0  0  0  0
    8.5194    1.4016   -1.5401 H   0  0  0  0  0  0
    9.4800   -1.4484   -1.0975 H   0  0  0  0  0  0
   10.4084   -0.1145   -1.7282 H   0  0  0  0  0  0
   10.9450   -0.5575    0.6747 H   0  0  0  0  0  0
   10.3127    1.0539    0.4492 H   0  0  0  0  0  0
    8.7603   -1.3740    1.4676 H   0  0  0  0  0  0
    9.2389    0.0089    2.4148 H   0  0  0  0  0  0
    7.7379    1.4762    1.1929 H   0  0  0  0  0  0
    6.8280    0.0851    1.7436 H   0  0  0  0  0  0
    0.3305    0.0686    2.7248 C   0  0  0  0  0  0
   -0.1094   -0.7051    1.4699 C   0  0  0  0  0  0
    0.1481    0.0409    0.1411 C   0  0  1  0  0  0
    1.5768    0.2619   -0.0668 N   0  0  0  0  0  0
   -0.5724   -0.6871   -1.0278 C   0  0  0  0  0  0
   -0.0350   -0.7347   -2.4430 C   0  0  0  0  0  0
   -0.0238   -1.9822   -1.5807 C   0  0  0  0  0  0
   -0.3061    1.0213    0.2720 H   0  0  0  0  0  0
    0.0892   -0.4897    3.6299 H   0  0  0  0  0  0
   -0.1709    1.0347    2.7892 H   0  0  0  0  0  0
    1.4059    0.2491    2.7277 H   0  0  0  0  0  0
    0.3899   -1.6754    1.4522 H   0  0  0  0  0  0
   -1.1741   -0.9254    1.5607 H   0  0  0  0  0  0
    2.1220   -0.4952    0.3212 H   0  0  0  0  0  0
   -1.6559   -0.6276   -0.9178 H   0  0  0  0  0  0
   -0.7486   -0.6645   -3.2639 H   0  0  0  0  0  0
    0.9148   -0.2614   -2.6884 H   0  0  0  0  0  0
    0.9267   -2.3546   -1.1973 H   0  0  0  0  0  0
   -0.7253   -2.7870   -1.8004 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 46  1  0  0  0
 37 38  1  0  0  0
 37 47  1  0  0  0
 37 48  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 43  1  0  0  0
 39 49  1  0  0  0
 40 42  1  0  0  0
 40 41  1  0  0  0
 40 50  1  0  0  0
 41 42  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
 42 53  1  0  0  0
 42 54  1  0  0  0
M  END
> <s_m_entry_id>
7992

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34104.0577536872

> <r_psp_Prime_Solv_GB>
-5187.3973813601

> <r_psp_Prime_Coulomb>
-26463.5366497649

> <r_psp_Prime_vdW>
-4054.50634530805

> <r_psp_Prime_Covalent>
4427.09637796264

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.27424161362

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.186979615585

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.447816222516

> <r_psp_Prime_Bond_SGB>
49967.6793266304

> <r_psp_Prime_Angle_Covalent>
2228.24368416122

> <r_psp_Prime_Angle_SGB>
-21647.0993693809

> <r_psp_Prime_Torsion_Covalent>
1731.4048775789

> <r_psp_Prime_NB14_LJ>
4239.08884957

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25579.475867981

> <r_psp_Prime_NB14_SGB>
-15627.2078555105

> <r_psp_Prime_NBShort_LJ>
-7879.01910304955

> <r_psp_Prime_NBShort_Lipo>
-2179.27424161362

> <r_psp_Prime_NBShort_Elec>
-53060.7509855582

> <r_psp_Prime_NBShort_SGB>
18020.9775737665

> <r_psp_Prime_NBLong_LJ>
-414.576091828508

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.73846781232

> <r_psp_Prime_NBLong_SGB>
-1162.18569645685

> <r_psp_Prime_Self_SGB>
-34739.5613604088

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
916

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtOSF1bQ0BIXShbQ0gyXVtDSDNdKVtDSF0zW0NIMl1bQ0gyXTMpYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
38.769392

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,96462825-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
437

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.80941995704444

> <r_i_glide_ligand_efficiency>
-0.312376798281778

> <r_i_glide_ligand_efficiency_sa>
-0.913395298202025

> <r_i_glide_ligand_efficiency_ln>
-1.85106655925063

> <r_i_glide_gscore>
-7.80941995704444

> <r_i_glide_evdw>
-38.642692565918

> <r_i_glide_ecoul>
-1.1050500869751

> <r_i_glide_energy>
-39.7477426528931

> <r_i_glide_einternal>
8.85237216949463

> <r_i_glide_emodel>
-54.83649335753

> <i_i_glide_confnum>
123

> <i_i_glide_posenum>
58

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
96462825

> <s_rge_R1_s_m_title>
96462825

> <s_rge_R1_s_m_entry_id>
16282

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.186

> <s_rge_R1_s_m_smiles>
[*]NC(CC)C1CC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
118

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
186

> <r_rge_R1_r_sd_MW>
99.1741

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.02

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.0738

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CCC(N)C1CC1

> <i_rge_R1_i_sd_canvasUID>
132

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CCC(N)C1CC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
6de08975604d9e70fa5a9645b3fe0a5c5784437434bb3fcaae360056

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-40.1551917184115

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.71611016099268

> <r_psp_MMGBSA_dG_Bind_Covalent>
7.68482680849229

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0893745324038946

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.2665593188567

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
26.2082922010286

> <r_psp_MMGBSA_dG_Bind_vdW>
-41.9762667155933

> <r_psp_Lig_Strain_Energy>
10.2796710758236

> <r_psp_Lig_Strain_Coulomb>
0.100460270531954

> <r_psp_Lig_Strain_Covalent>
7.68502767660446

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.178481813962174

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.140022575829562

> <r_psp_Lig_Strain_vdW>
2.45572389055456

> <r_psp_Ligand_Energy>
31.3484787650483

> <r_psp_Ligand_Coulomb>
1.09527433910249

> <r_psp_Ligand_Covalent>
29.0050253327389

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.48304995728729

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-7.05389319853595

> <r_psp_Ligand_vdW>
10.7851222490302

> <r_psp_Complex_Energy>
-34104.0577536872

> <r_psp_Complex_Coulomb>
-26463.5366497649

> <r_psp_Complex_Covalent>
4427.09637796264

> <r_psp_Complex_Hbond>
-550.186979615585

> <r_psp_Complex_Lipo>
-2179.27424161362

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.3973813601

> <r_psp_Complex_vdW>
-4054.50634530805

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.4348627941872

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.8165704315652

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0893745324036672

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.4450411328139

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
26.3483147768602

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-44.4319906061523

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.60620766873646

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.40931150310469

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.51798379125462

> <r_i_glide_lipo>
-4.71115605284176

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.97243647594355

> <r_i_glide_erotb>
0.985318387422532

> <r_i_glide_esite>
-0.0132536743395083

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2047

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   339.480

> <r_qp_dipole>
     3.872

> <r_qp_SASA>
   674.962

> <r_qp_FOSA>
   471.496

> <r_qp_FISA>
    47.986

> <r_qp_PISA>
   155.480

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1200.924

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0124819

> <r_qp_ACxDN^.5/SA>
   0.0052381

> <r_qp_glob>
   0.8095232

> <r_qp_QPpolrz>
    39.539

> <r_qp_QPlogPC16>
    11.274

> <r_qp_QPlogPoct>
    16.790

> <r_qp_QPlogPw>
     6.796

> <r_qp_QPlogPo/w>
     4.868

> <r_qp_QPlogS>
    -5.223

> <r_qp_CIQPlogS>
    -4.234

> <r_qp_QPlogHERG>
    -6.082

> <r_qp_QPPCaco>
   866.466

> <r_qp_QPlogBB>
     0.112

> <r_qp_QPPMDCK>
   468.755

> <r_qp_QPlogKp>
    -3.343

> <r_qp_IP(eV)>
     7.367

> <r_qp_EA(eV)>
     0.170

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     1.038

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    57.610

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000923143192070701

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,96462825
                    3D
 Structure written by MMmdl.
 55 58  0  0  1  0            999 V2000
   -1.0753    4.8919   -1.6882 C   0  0  0  0  0  0
   -1.0629    3.7486   -0.8813 C   0  0  0  0  0  0
   -0.3957    2.5499   -1.2599 C   0  0  0  0  0  0
    0.2768    2.5213   -2.4941 C   0  0  0  0  0  0
    0.2649    3.6567   -3.3024 C   0  0  0  0  0  0
   -0.3981    4.8144   -2.9051 C   0  0  0  0  0  0
   -0.5862    1.5882   -0.2043 C   0  0  0  0  0  0
   -1.3659    2.2178    0.7741 C   0  0  0  0  0  0
   -1.6201    3.5065    0.3512 N   0  0  0  0  0  0
   -1.7856    1.7071    2.0646 C   0  0  0  0  0  0
   -2.7995    2.3827    2.6432 N   0  0  0  0  0  0
   -1.2538    0.7163    2.5686 O   0  0  0  0  0  0
   -3.4063    2.0731    3.9399 C   0  0  0  0  0  0
   -2.4930    2.3197    5.1706 C   0  0  0  0  0  0
   -3.1802    2.0229    6.5183 C   0  0  0  0  0  0
   -4.5372    2.7327    6.6505 C   0  0  0  0  0  0
   -5.4645    2.3841    5.4752 C   0  0  0  0  0  0
   -4.8165    2.6884    4.1099 C   0  0  0  0  0  0
   -1.5841    5.7974   -1.3917 H   0  0  0  0  0  0
    0.7967    1.6322   -2.8190 H   0  0  0  0  0  0
    0.7779    3.6388   -4.2529 H   0  0  0  0  0  0
   -0.3871    5.6758   -3.5570 H   0  0  0  0  0  0
   -2.1507    4.1570    0.9121 H   0  0  0  0  0  0
   -3.1335    3.2218    2.1931 H   0  0  0  0  0  0
   -3.5868    0.9949    3.9351 H   0  0  0  0  0  0
   -1.5832    1.7225    5.0985 H   0  0  0  0  0  0
   -2.1832    3.3659    5.1746 H   0  0  0  0  0  0
   -3.3256    0.9460    6.6188 H   0  0  0  0  0  0
   -2.5261    2.3170    7.3401 H   0  0  0  0  0  0
   -5.0115    2.4557    7.5928 H   0  0  0  0  0  0
   -4.3843    3.8124    6.6909 H   0  0  0  0  0  0
   -5.7252    1.3257    5.5224 H   0  0  0  0  0  0
   -6.4036    2.9307    5.5692 H   0  0  0  0  0  0
   -4.7419    3.7726    4.0106 H   0  0  0  0  0  0
   -5.4772    2.3434    3.3131 H   0  0  0  0  0  0
   -0.0227    0.1773   -0.2077 C   0  0  0  0  0  0
    1.4004    0.1271    0.3801 C   0  0  0  0  0  0
    1.9888   -1.3008    0.4620 C   0  0  1  0  0  0
    3.4543   -1.2075    0.9116 N   0  3  0  0  0  0
    1.2430   -2.2386    1.4366 C   0  0  0  0  0  0
    0.1201   -3.1084    0.9253 C   0  0  0  0  0  0
    1.4307   -3.7362    1.3582 C   0  0  0  0  0  0
    2.0771   -1.7421   -0.5326 H   0  0  0  0  0  0
   -0.6777   -0.4878    0.3540 H   0  0  0  0  0  0
   -0.0155   -0.2286   -1.2201 H   0  0  0  0  0  0
    2.0430    0.7625   -0.2341 H   0  0  0  0  0  0
    1.3921    0.5789    1.3747 H   0  0  0  0  0  0
    3.5072   -0.7978    1.8334 H   0  0  0  0  0  0
    1.1093   -1.7964    2.4259 H   0  0  0  0  0  0
   -0.7631   -3.2299    1.5529 H   0  0  0  0  0  0
   -0.1280   -3.0753   -0.1363 H   0  0  0  0  0  0
    2.0981   -4.1457    0.5992 H   0  0  0  0  0  0
    1.4652   -4.3022    2.2894 H   0  0  0  0  0  0
    3.9800   -0.6326    0.2687 H   0  0  0  0  0  0
    3.8678   -2.1284    0.9404 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 46  1  0  0  0
 37 47  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 43  1  0  0  0
 39 48  1  0  0  0
 39 54  1  0  0  0
 39 55  1  0  0  0
 40 42  1  0  0  0
 40 41  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
M  CHG  1  39   1
M  END
> <s_m_entry_id>
7580

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34109.8319319787

> <r_psp_Prime_Solv_GB>
-5272.30195394045

> <r_psp_Prime_Coulomb>
-26394.3789283496

> <r_psp_Prime_vdW>
-4041.75137619916

> <r_psp_Prime_Covalent>
4424.66197131786

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.97144206364

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.837668756101

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.531844644231

> <r_psp_Prime_Bond_SGB>
49957.302436766

> <r_psp_Prime_Angle_Covalent>
2226.20042625277

> <r_psp_Prime_Angle_SGB>
-21646.7600900205

> <r_psp_Prime_Torsion_Covalent>
1730.92970042087

> <r_psp_Prime_NB14_LJ>
4242.24936804079

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25581.9251620852

> <r_psp_Prime_NB14_SGB>
-15617.0032100063

> <r_psp_Prime_NBShort_LJ>
-7869.06969591158

> <r_psp_Prime_NBShort_Lipo>
-2178.97144206364

> <r_psp_Prime_NBShort_Elec>
-53055.450589854

> <r_psp_Prime_NBShort_SGB>
17994.436849428

> <r_psp_Prime_NBLong_LJ>
-414.931048328379

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1079.14649941924

> <r_psp_Prime_NBLong_SGB>
-1228.58237350481

> <r_psp_Prime_Self_SGB>
-34731.6955666028

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
504

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIMl0xW0NIMl1bQ0hdMVtDQEhdKFtOSDJdKVtDSDJdW0NIMl1jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0003

> <r_epik_Ionization_Penalty_Charging>
  0.0003

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.000293745839278245

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
36.393966

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,96462825-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
434

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-8.34620039600989

> <r_i_glide_ligand_efficiency>
-0.333848015840396

> <r_i_glide_ligand_efficiency_sa>
-0.976177519137088

> <r_i_glide_ligand_efficiency_ln>
-1.97829960929713

> <r_i_glide_gscore>
-8.34620039600989

> <r_i_glide_evdw>
-30.2020511627197

> <r_i_glide_ecoul>
-7.18210411071777

> <r_i_glide_energy>
-37.3841552734375

> <r_i_glide_einternal>
3.76788210868835

> <r_i_glide_emodel>
-49.6671222889196

> <i_i_glide_confnum>
135

> <i_i_glide_posenum>
257

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
96462825

> <s_rge_R1_s_m_title>
96462825

> <s_rge_R1_s_m_entry_id>
16281

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.186

> <s_rge_R1_s_m_smiles>
[*]CCC(N)C1CC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
118

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
186

> <r_rge_R1_r_sd_MW>
99.1741

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.02

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.0738

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CCC(N)C1CC1

> <i_rge_R1_i_sd_canvasUID>
132

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CCC(N)C1CC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
1c50b5f748e989d84758024f7ebb19e461fb7959ea3e2601d932443a

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-41.8751031010324

> <r_psp_MMGBSA_dG_Bind_Coulomb>
53.8086906707649

> <r_psp_MMGBSA_dG_Bind_Covalent>
8.92973226948925

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.740063672920087

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.7452413440747

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-48.0507509164408

> <r_psp_MMGBSA_dG_Bind_vdW>
-29.0774701077635

> <r_psp_Lig_Strain_Energy>
14.1653997331285

> <r_psp_Lig_Strain_Coulomb>
-0.326810158644037

> <r_psp_Lig_Strain_Covalent>
8.92993313760159

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0241715741919399

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.620270147074095

> <r_psp_Lig_Strain_vdW>
6.15837532705307

> <r_psp_Ligand_Energy>
27.294211856151

> <r_psp_Ligand_Coulomb>
10.7281949226032

> <r_psp_Ligand_Covalent>
25.3257132269654

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.70156838208766

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-17.6994226614212

> <r_psp_Ligand_vdW>
10.6412947500912

> <r_psp_Complex_Energy>
-34109.8319319787

> <r_psp_Complex_Coulomb>
-26394.3789283496

> <r_psp_Complex_Covalent>
4424.66197131786

> <r_psp_Complex_Hbond>
-550.837668756101

> <r_psp_Complex_Lipo>
-2178.97144206364

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5272.30195394045

> <r_psp_Complex_vdW>
-4041.75137619916

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-56.040502834112

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
54.1355008293685

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.74006367291986

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.7694129182619

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-47.4304807693652

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-35.2358454348209

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.6750041240413

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.51250618606195

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.92565433052077

> <r_i_glide_lipo>
-4.58256678685874

> <r_i_glide_hbond>
-0.174431081483801

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.88193787953428

> <r_i_glide_erotb>
0.980153526610582

> <r_i_glide_esite>
-0.1

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1313

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   339.480

> <r_qp_dipole>
     5.507

> <r_qp_SASA>
   682.903

> <r_qp_FOSA>
   418.770

> <r_qp_FISA>
    91.465

> <r_qp_PISA>
   172.668

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1201.010

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0252542

> <r_qp_ACxDN^.5/SA>
   0.0102504

> <r_qp_glob>
   0.8001478

> <r_qp_QPpolrz>
    39.065

> <r_qp_QPlogPC16>
    12.169

> <r_qp_QPlogPoct>
    20.418

> <r_qp_QPlogPw>
    10.921

> <r_qp_QPlogPo/w>
     3.723

> <r_qp_QPlogS>
    -4.385

> <r_qp_CIQPlogS>
    -3.608

> <r_qp_QPlogHERG>
    -6.315

> <r_qp_QPPCaco>
   335.302

> <r_qp_QPlogBB>
    -0.412

> <r_qp_QPPMDCK>
   167.989

> <r_qp_QPlogKp>
    -3.987

> <r_qp_IP(eV)>
     8.390

> <r_qp_EA(eV)>
     0.407

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.576

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    93.946

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    74.842

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00144076874689432

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,96487233
                    3D
 Structure written by MMmdl.
 54 57  0  0  1  0            999 V2000
    3.7544   -4.2600    1.3390 C   0  0  0  0  0  0
    3.0236   -3.3696    0.5446 C   0  0  0  0  0  0
    2.7674   -2.0255    0.9364 C   0  0  0  0  0  0
    3.2692   -1.5828    2.1726 C   0  0  0  0  0  0
    3.9948   -2.4670    2.9688 C   0  0  0  0  0  0
    4.2306   -3.7758    2.5575 C   0  0  0  0  0  0
    2.0010   -1.4010   -0.1109 C   0  0  0  0  0  0
    1.7849   -2.3813   -1.0888 C   0  0  0  0  0  0
    2.4264   -3.5338   -0.6820 N   0  0  0  0  0  0
    1.0668   -2.2652   -2.3452 C   0  0  0  0  0  0
    0.8576   -3.4287   -2.9967 N   0  0  0  0  0  0
    0.6885   -1.1723   -2.7689 O   0  0  0  0  0  0
    0.1385   -3.5832   -4.2644 C   0  0  0  0  0  0
   -1.4028   -3.4542   -4.1568 C   0  0  0  0  0  0
   -2.1369   -3.6773   -5.4935 C   0  0  0  0  0  0
   -1.5512   -2.8255   -6.6313 C   0  0  0  0  0  0
   -0.0437   -3.0788   -6.7968 C   0  0  0  0  0  0
    0.7360   -2.8372   -5.4893 C   0  0  0  0  0  0
    3.9439   -5.2785    1.0329 H   0  0  0  0  0  0
    3.0975   -0.5707    2.5082 H   0  0  0  0  0  0
    4.3813   -2.1318    3.9201 H   0  0  0  0  0  0
    4.7973   -4.4335    3.2004 H   0  0  0  0  0  0
    2.4236   -4.3724   -1.2443 H   0  0  0  0  0  0
    0.9198   -4.2684   -2.4400 H   0  0  0  0  0  0
    0.3077   -4.6343   -4.5057 H   0  0  0  0  0  0
   -1.7889   -4.1525   -3.4129 H   0  0  0  0  0  0
   -1.6498   -2.4510   -3.8058 H   0  0  0  0  0  0
   -2.0769   -4.7322   -5.7657 H   0  0  0  0  0  0
   -3.1984   -3.4568   -5.3737 H   0  0  0  0  0  0
   -2.0698   -3.0460   -7.5651 H   0  0  0  0  0  0
   -1.7263   -1.7680   -6.4267 H   0  0  0  0  0  0
    0.1160   -4.1060   -7.1287 H   0  0  0  0  0  0
    0.3539   -2.4413   -7.5875 H   0  0  0  0  0  0
    0.7257   -1.7630   -5.3026 H   0  0  0  0  0  0
    1.7794   -3.1223   -5.6324 H   0  0  0  0  0  0
   -1.3650    1.8567    1.3930 C   0  0  0  0  0  0
    0.0122    2.4721    1.3176 C   0  0  0  0  0  0
   -0.4142    1.4470    0.2870 C   0  0  0  0  0  0
   -0.7450    1.9670   -1.1378 C   0  0  0  0  0  0
   -1.6748    1.0019   -1.8875 N   0  3  0  0  0  0
    0.1476    0.1012    0.3819 N   0  0  0  0  0  0
    1.5259    0.0386   -0.0855 C   0  0  0  0  0  0
   -2.2071    2.5154    1.1774 H   0  0  0  0  0  0
   -1.5744    1.1637    2.2089 H   0  0  0  0  0  0
    0.0636    3.5274    1.0474 H   0  0  0  0  0  0
    0.7385    2.1985    2.0839 H   0  0  0  0  0  0
   -1.2823    2.9162   -1.1400 H   0  0  0  0  0  0
    0.1335    2.0511   -1.7774 H   0  0  0  0  0  0
   -1.8753    1.3532   -2.8126 H   0  0  0  0  0  0
    0.1079   -0.2041    1.3443 H   0  0  0  0  0  0
    2.1567    0.6528    0.5584 H   0  0  0  0  0  0
    1.6026    0.4749   -1.0807 H   0  0  0  0  0  0
   -2.5410    0.8905   -1.3806 H   0  0  0  0  0  0
   -1.2285    0.0988   -1.9705 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 38  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 45  1  0  0  0
 37 46  1  0  0  0
 38 39  1  0  0  0
 38 41  1  0  0  0
 39 40  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 49  1  0  0  0
 40 53  1  0  0  0
 40 54  1  0  0  0
 41 42  1  0  0  0
 41 50  1  0  0  0
 42 51  1  0  0  0
 42 52  1  0  0  0
M  CHG  1  40   1
M  END
> <s_m_entry_id>
7126

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34141.347948532

> <r_psp_Prime_Solv_GB>
-5239.85585316622

> <r_psp_Prime_Coulomb>
-26455.795489062

> <r_psp_Prime_vdW>
-4051.83985566141

> <r_psp_Prime_Covalent>
4430.81128267733

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.03748304532

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.378016286882

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.948329357918

> <r_psp_Prime_Bond_SGB>
49979.810753664

> <r_psp_Prime_Angle_Covalent>
2226.35048551377

> <r_psp_Prime_Angle_SGB>
-21662.7078253307

> <r_psp_Prime_Torsion_Covalent>
1737.51246780564

> <r_psp_Prime_NB14_LJ>
4241.18572245438

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25517.0929906731

> <r_psp_Prime_NB14_SGB>
-15609.9212355893

> <r_psp_Prime_NBShort_LJ>
-7877.78789205032

> <r_psp_Prime_NBShort_Lipo>
-2178.03748304532

> <r_psp_Prime_NBShort_Elec>
-53025.9889827868

> <r_psp_Prime_NBShort_SGB>
18002.601471671

> <r_psp_Prime_NBLong_LJ>
-415.237686065473

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1053.10050305171

> <r_psp_Prime_NBLong_SGB>
-1200.98911916846

> <r_psp_Prime_Self_SGB>
-34748.6498984128

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
50

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW05IXUMzKFtDSDJdW0NIMl0zKVtDSDJdW05IMl0pYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_epik_Ionization_Penalty>
  0.1122

> <r_epik_Ionization_Penalty_Charging>
  0.0021

> <r_epik_Ionization_Penalty_Neutral>
  0.1101

> <r_epik_State_Penalty>
  0.1835

> <r_epik_Charging_Adjusted_Penalty>
0.1855947006093

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
43.602789

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,96487233-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
441

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-8.21986403656143

> <r_i_glide_ligand_efficiency>
-0.328794561462457

> <r_i_glide_ligand_efficiency_sa>
-0.961401128912602

> <r_i_glide_ligand_efficiency_ln>
-1.94835410611267

> <r_i_glide_gscore>
-8.40336403656143

> <r_i_glide_evdw>
-39.3457221984863

> <r_i_glide_ecoul>
-1.27465760707855

> <r_i_glide_energy>
-40.6203798055649

> <r_i_glide_einternal>
10.9601058959961

> <r_i_glide_emodel>
-54.8983326622494

> <i_i_glide_confnum>
105

> <i_i_glide_posenum>
100

> <r_i_glide_eff_state_penalty>
0.1835

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
96487233

> <s_rge_R1_s_m_title>
96487233

> <s_rge_R1_s_m_entry_id>
16286

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.189

> <s_rge_R1_s_m_smiles>
[*]CNC1(CN)CC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
120

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
189

> <r_rge_R1_r_sd_MW>
100.1622

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
38.05

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.6989

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
C1CC1(CN)NC

> <i_rge_R1_i_sd_canvasUID>
135

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
C1CC1(CN)NC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
e6a039eb74e69adfda1a5fc319bf53f05a364a57d7b0c7101449f44c

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-42.8707845938043

> <r_psp_MMGBSA_dG_Bind_Coulomb>
33.706229357369

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.94570157939324

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.280411203701078

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.1738638411971

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-12.1871254205307

> <r_psp_MMGBSA_dG_Bind_vdW>
-41.8813150650553

> <r_psp_Lig_Strain_Energy>
7.74045149756833

> <r_psp_Lig_Strain_Coulomb>
0.175062474163937

> <r_psp_Lig_Strain_Covalent>
3.94590244750684

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0482045453891078

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.507377010562038

> <r_psp_Lig_Strain_vdW>
4.17506813184873

> <r_psp_Ligand_Energy>
-3.22612320444776

> <r_psp_Ligand_Coulomb>
-30.5859044763669

> <r_psp_Ligand_Covalent>
36.459055276523

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.33898686664449

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-21.1169473830956

> <r_psp_Ligand_vdW>
13.3566602451363

> <r_psp_Complex_Energy>
-34141.347948532

> <r_psp_Complex_Coulomb>
-26455.795489062

> <r_psp_Complex_Covalent>
4430.81128267733

> <r_psp_Complex_Hbond>
-550.378016286882

> <r_psp_Complex_Lipo>
-2178.03748304532

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5239.85585316622

> <r_psp_Complex_vdW>
-4051.83985566141

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.6112360913248

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
33.5311668831637

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.280411203700851

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.125659295803

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-11.679748409967

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.0563831969089

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.71483138375217

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.57224707562826

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.1616606824742

> <r_i_glide_lipo>
-5.20832224308212

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.01168710609536

> <r_i_glide_erotb>
0.97513006360214

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1551

> <i_qp_#stars>
0

> <i_qp_#amine>
2

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   340.467

> <r_qp_dipole>
     7.007

> <r_qp_SASA>
   651.280

> <r_qp_FOSA>
   393.438

> <r_qp_FISA>
    84.445

> <r_qp_PISA>
   173.397

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1163.726

> <r_qp_donorHB>
     5.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0421879

> <r_qp_ACxDN^.5/SA>
   0.0154500

> <r_qp_glob>
   0.8215442

> <r_qp_QPpolrz>
    37.580

> <r_qp_QPlogPC16>
    11.978

> <r_qp_QPlogPoct>
    22.166

> <r_qp_QPlogPw>
    13.252

> <r_qp_QPlogPo/w>
     2.446

> <r_qp_QPlogS>
    -2.161

> <r_qp_CIQPlogS>
    -2.131

> <r_qp_QPlogHERG>
    -6.699

> <r_qp_QPPCaco>
    97.477

> <r_qp_QPlogBB>
     0.105

> <r_qp_QPPMDCK>
    48.892

> <r_qp_QPlogKp>
    -5.918

> <r_qp_IP(eV)>
     8.485

> <r_qp_EA(eV)>
     0.497

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.241

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    76.866

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    88.012

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00284050859023371

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,96487693
                    3D
 Structure written by MMmdl.
 54 57  0  0  1  0            999 V2000
    2.4365    4.2852   -2.6963 C   0  0  0  0  0  0
    2.6458    3.1412   -1.9181 C   0  0  0  0  0  0
    1.5780    2.3762   -1.3590 C   0  0  0  0  0  0
    0.2609    2.8125   -1.6130 C   0  0  0  0  0  0
    0.0491    3.9521   -2.3859 C   0  0  0  0  0  0
    1.1155    4.6704   -2.9148 C   0  0  0  0  0  0
    2.1864    1.2794   -0.6283 C   0  0  0  0  0  0
    3.5739    1.4149   -0.7592 C   0  0  0  0  0  0
    3.8143    2.5299   -1.5337 N   0  0  0  0  0  0
    4.6270    0.5774   -0.2073 C   0  0  0  0  0  0
    5.8855    0.9482   -0.5217 N   0  0  0  0  0  0
    4.3668   -0.4081    0.4855 O   0  0  0  0  0  0
    7.1107    0.2743   -0.0855 C   0  0  0  0  0  0
    8.3310    0.6033   -0.9793 C   0  0  0  0  0  0
    9.6353   -0.0803   -0.5238 C   0  0  0  0  0  0
    9.9300    0.1620    0.9652 C   0  0  0  0  0  0
    8.7479   -0.2757    1.8447 C   0  0  0  0  0  0
    7.4260    0.3999    1.4296 C   0  0  0  0  0  0
    3.2563    4.8519   -3.1127 H   0  0  0  0  0  0
   -0.5961    2.2860   -1.2274 H   0  0  0  0  0  0
   -0.9609    4.2838   -2.5779 H   0  0  0  0  0  0
    0.9141    5.5495   -3.5096 H   0  0  0  0  0  0
    4.7513    2.8265   -1.7637 H   0  0  0  0  0  0
    6.0165    1.8144   -1.0222 H   0  0  0  0  0  0
    6.9426   -0.7931   -0.2520 H   0  0  0  0  0  0
    8.1243    0.3292   -2.0149 H   0  0  0  0  0  0
    8.4980    1.6816   -0.9645 H   0  0  0  0  0  0
    9.5634   -1.1536   -0.7074 H   0  0  0  0  0  0
   10.4698    0.2747   -1.1297 H   0  0  0  0  0  0
   10.8314   -0.3776    1.2587 H   0  0  0  0  0  0
   10.1391    1.2198    1.1310 H   0  0  0  0  0  0
    8.6335   -1.3590    1.7816 H   0  0  0  0  0  0
    8.9627   -0.0556    2.8912 H   0  0  0  0  0  0
    7.4944    1.4579    1.6879 H   0  0  0  0  0  0
    6.6134   -0.0176    2.0253 H   0  0  0  0  0  0
   -0.4141   -0.6389   -1.1799 C   0  0  0  0  0  0
    0.0938   -0.0166    0.1350 C   0  0  2  0  0  0
    1.5158    0.2956    0.0692 N   0  0  0  0  0  0
   -0.2201   -0.9388    1.3342 C   0  0  0  0  0  0
    0.1056   -0.3099    2.7031 C   0  0  0  0  0  0
   -0.7895    0.7398    3.3015 C   0  0  0  0  0  0
   -0.7196   -0.6562    3.9122 C   0  0  0  0  0  0
   -0.4377    0.9146    0.3233 H   0  0  0  0  0  0
   -1.4892   -0.8171   -1.1425 H   0  0  0  0  0  0
    0.0739   -1.5931   -1.3830 H   0  0  0  0  0  0
   -0.2257    0.0105   -2.0349 H   0  0  0  0  0  0
    2.0651   -0.4322    0.5044 H   0  0  0  0  0  0
   -1.2752   -1.2164    1.3038 H   0  0  0  0  0  0
    0.3334   -1.8739    1.2328 H   0  0  0  0  0  0
    1.1809   -0.2310    2.8702 H   0  0  0  0  0  0
   -0.3238    1.5755    3.8241 H   0  0  0  0  0  0
   -1.6842    1.0378    2.7537 H   0  0  0  0  0  0
   -1.5672   -1.3318    3.7937 H   0  0  0  0  0  0
   -0.2076   -0.7945    4.8649 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 46  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 43  1  0  0  0
 38 47  1  0  0  0
 39 40  1  0  0  0
 39 48  1  0  0  0
 39 49  1  0  0  0
 40 42  1  0  0  0
 40 41  1  0  0  0
 40 50  1  0  0  0
 41 42  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
 42 53  1  0  0  0
 42 54  1  0  0  0
M  END
> <s_m_entry_id>
8007

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34107.6717119531

> <r_psp_Prime_Solv_GB>
-5182.64867521858

> <r_psp_Prime_Coulomb>
-26468.6158951067

> <r_psp_Prime_vdW>
-4056.52432075595

> <r_psp_Prime_Covalent>
4425.52303091933

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.03937628498

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.113941518643

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.161102331236

> <r_psp_Prime_Bond_SGB>
49963.8674691978

> <r_psp_Prime_Angle_Covalent>
2224.35191779724

> <r_psp_Prime_Angle_SGB>
-21648.9758297864

> <r_psp_Prime_Torsion_Covalent>
1734.01001079085

> <r_psp_Prime_NB14_LJ>
4240.98661874228

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25550.9619357178

> <r_psp_Prime_NB14_SGB>
-15613.4948678311

> <r_psp_Prime_NBShort_LJ>
-7882.55979001733

> <r_psp_Prime_NBShort_Lipo>
-2179.03937628498

> <r_psp_Prime_NBShort_Elec>
-53038.4276255135

> <r_psp_Prime_NBShort_SGB>
18010.1733145781

> <r_psp_Prime_NBLong_LJ>
-414.951149480905

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.84979468901

> <r_psp_Prime_NBLong_SGB>
-1157.08179542557

> <r_psp_Prime_Self_SGB>
-34737.1369659514

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
931

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIMl0xW0NIMl1bQ0hdMVtDSDJdW0NASF0oW0NIM10pW05IXWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
41.370652

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,96487693-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
445

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.88211961494792

> <r_i_glide_ligand_efficiency>
-0.315284784597917

> <r_i_glide_ligand_efficiency_sa>
-0.921898301763772

> <r_i_glide_ligand_efficiency_ln>
-1.86829855680669

> <r_i_glide_gscore>
-7.88211961494792

> <r_i_glide_evdw>
-41.8044929504395

> <r_i_glide_ecoul>
-1.12800407409668

> <r_i_glide_energy>
-42.9324970245361

> <r_i_glide_einternal>
7.52461051940918

> <r_i_glide_emodel>
-58.1071691480422

> <i_i_glide_confnum>
192

> <i_i_glide_posenum>
71

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
96487693

> <s_rge_R1_s_m_title>
96487693

> <s_rge_R1_s_m_entry_id>
16288

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.190

> <s_rge_R1_s_m_smiles>
[*]NC(C)CC1CC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
121

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
190

> <r_rge_R1_r_sd_MW>
99.1741

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.02

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.9388

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(N)CC1CC1

> <i_rge_R1_i_sd_canvasUID>
136

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(N)CC1CC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
03a8ee24802f8c5f360e4c7d78a4e130026a50366fd54b992bbead9a

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-40.7744061820486

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.22106596238154

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.23754593346985

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0163364354622217

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.2543850717661

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
30.5106453186663

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.030809964489

> <r_psp_Lig_Strain_Energy>
7.18446211934787

> <r_psp_Lig_Strain_Coulomb>
0.887718427623321

> <r_psp_Lig_Strain_Covalent>
4.23774680158502

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.132350416800371

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.202363025674856

> <r_psp_Lig_Strain_vdW>
2.12900949901399

> <r_psp_Ligand_Energy>
28.3537349627857

> <r_psp_Ligand_Coulomb>
-6.47901520130457

> <r_psp_Ligand_Covalent>
30.87895916445

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.26035887573083

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-6.60754017465746

> <r_psp_Ligand_vdW>
12.8216900500285

> <r_psp_Complex_Energy>
-34107.6717119531

> <r_psp_Complex_Coulomb>
-26468.6158951067

> <r_psp_Complex_Covalent>
4425.52303091933

> <r_psp_Complex_Hbond>
-550.113941518643

> <r_psp_Complex_Lipo>
-2179.03937628498

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5182.64867521858

> <r_psp_Complex_vdW>
-4056.52432075595

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-47.9588683013426

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.10878439004591

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.00020086811400688

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0163364354619944

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.3867354885615

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
30.7130083443426

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.1598194635076

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.63097624728194

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.44646437092291

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.66475617549667

> <r_i_glide_lipo>
-4.78980944083079

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.81820330290318

> <r_i_glide_erotb>
0.985318387422532

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1971

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   339.480

> <r_qp_dipole>
     3.658

> <r_qp_SASA>
   692.681

> <r_qp_FOSA>
   478.026

> <r_qp_FISA>
    51.212

> <r_qp_PISA>
   163.444

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1212.698

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0110310

> <r_qp_ACxDN^.5/SA>
   0.0051041

> <r_qp_glob>
   0.7939625

> <r_qp_QPpolrz>
    40.086

> <r_qp_QPlogPC16>
    11.490

> <r_qp_QPlogPoct>
    16.928

> <r_qp_QPlogPw>
     6.915

> <r_qp_QPlogPo/w>
     4.926

> <r_qp_QPlogS>
    -5.545

> <r_qp_CIQPlogS>
    -4.234

> <r_qp_QPlogHERG>
    -6.372

> <r_qp_QPPCaco>
   807.525

> <r_qp_QPlogBB>
     0.059

> <r_qp_QPPMDCK>
   434.386

> <r_qp_QPlogKp>
    -3.374

> <r_qp_IP(eV)>
     7.345

> <r_qp_EA(eV)>
     0.166

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     1.067

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    58.505

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000408766728865452

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,96751764
                    3D
 Structure written by MMmdl.
 51 54  0  0  1  0            999 V2000
   -3.3439   -1.4654    0.0056 C   0  0  0  0  0  0
   -2.2019   -0.6567   -0.0055 C   0  0  0  0  0  0
   -0.8830   -1.1882    0.0655 C   0  0  0  0  0  0
   -0.7328   -2.5843    0.1498 C   0  0  0  0  0  0
   -1.8669   -3.3938    0.1608 C   0  0  0  0  0  0
   -3.1430   -2.8429    0.0901 C   0  0  0  0  0  0
    0.0389   -0.0782    0.0287 C   0  0  0  0  0  0
   -0.7418    1.0882   -0.0517 C   0  0  0  0  0  0
   -2.0653    0.7085   -0.0810 N   0  0  0  0  0  0
   -0.3689    2.4892   -0.1327 C   0  0  0  0  0  0
    0.9479    2.7383   -0.0071 N   0  0  0  0  0  0
   -1.2162    3.3720   -0.2869 O   0  0  0  0  0  0
    1.5927    4.0508   -0.0591 C   0  0  0  0  0  0
    3.0116    4.0446    0.5601 C   0  0  0  0  0  0
    3.7218    5.4111    0.4964 C   0  0  0  0  0  0
    3.7147    6.0046   -0.9215 C   0  0  0  0  0  0
    2.2842    6.1055   -1.4750 C   0  0  0  0  0  0
    1.5463    4.7525   -1.4430 C   0  0  0  0  0  0
   -4.3398   -1.0507   -0.0481 H   0  0  0  0  0  0
    0.2474   -3.0316    0.2061 H   0  0  0  0  0  0
   -1.7546   -4.4663    0.2257 H   0  0  0  0  0  0
   -4.0001   -3.5004    0.1016 H   0  0  0  0  0  0
   -2.8092    1.3885   -0.1473 H   0  0  0  0  0  0
    1.5713    1.9447    0.0331 H   0  0  0  0  0  0
    1.0140    4.6965    0.6065 H   0  0  0  0  0  0
    2.9692    3.7087    1.5974 H   0  0  0  0  0  0
    3.6279    3.3235    0.0202 H   0  0  0  0  0  0
    3.2307    6.1047    1.1808 H   0  0  0  0  0  0
    4.7482    5.3120    0.8516 H   0  0  0  0  0  0
    4.1805    6.9908   -0.9136 H   0  0  0  0  0  0
    4.3222    5.3849   -1.5830 H   0  0  0  0  0  0
    1.7222    6.8352   -0.8899 H   0  0  0  0  0  0
    2.3076    6.4903   -2.4953 H   0  0  0  0  0  0
    2.0101    4.0993   -2.1838 H   0  0  0  0  0  0
    0.5140    4.9055   -1.7605 H   0  0  0  0  0  0
    4.3982   -3.3013   -0.8725 C   0  0  0  0  0  0
    3.4989   -2.7942    0.2643 C   0  0  1  0  0  0
    4.0101   -3.1242    1.4508 F   0  0  0  0  0  0
    3.2412   -1.2750    0.1749 C   0  0  0  0  0  0
    2.2726   -0.8355   -0.9115 C   0  0  0  0  0  0
    1.4162   -0.1667    0.0692 N   0  0  0  0  0  0
    2.2164   -0.7318    1.1568 C   0  0  0  0  0  0
    3.9590   -3.0947   -1.8490 H   0  0  0  0  0  0
    4.5510   -4.3784   -0.7998 H   0  0  0  0  0  0
    5.3786   -2.8248   -0.8420 H   0  0  0  0  0  0
    2.5500   -3.3295    0.2155 H   0  0  0  0  0  0
    4.1931   -0.7409    0.1814 H   0  0  0  0  0  0
    2.6945   -0.1455   -1.6430 H   0  0  0  0  0  0
    1.7613   -1.6461   -1.4336 H   0  0  0  0  0  0
    1.6762   -1.4878    1.7295 H   0  0  0  0  0  0
    2.5994    0.0298    1.8370 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 46  1  0  0  0
 39 42  1  0  0  0
 39 40  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 42 50  1  0  0  0
 42 51  1  0  0  0
M  END
> <s_m_entry_id>
8035

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34126.9287421089

> <r_psp_Prime_Solv_GB>
-5192.92303750586

> <r_psp_Prime_Coulomb>
-26472.9741717597

> <r_psp_Prime_vdW>
-4056.13306564361

> <r_psp_Prime_Covalent>
4420.44849999872

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.99441727869

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.100015932136

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.784161829923

> <r_psp_Prime_Bond_SGB>
49967.7310473008

> <r_psp_Prime_Angle_Covalent>
2227.88686454601

> <r_psp_Prime_Angle_SGB>
-21653.1037732066

> <r_psp_Prime_Torsion_Covalent>
1724.77747362278

> <r_psp_Prime_NB14_LJ>
4239.24184739993

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25553.4993763384

> <r_psp_Prime_NB14_SGB>
-15621.5265282654

> <r_psp_Prime_NBShort_LJ>
-7880.27881193852

> <r_psp_Prime_NBShort_Lipo>
-2178.99441727869

> <r_psp_Prime_NBShort_Elec>
-53043.3668373733

> <r_psp_Prime_NBShort_SGB>
18023.2474707561

> <r_psp_Prime_NBLong_LJ>
-415.096101105027

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.89328927514

> <r_psp_Prime_NBLong_SGB>
-1170.16571237451

> <r_psp_Prime_Self_SGB>
-34739.1055417163

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
959

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oW0NIMl0zKVtDSDJdW0NIXTNbQ0BIXShGKVtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0055

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0055

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
29.436616

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,96751764-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
455

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.68668237965238

> <r_i_glide_ligand_efficiency>
-0.347467295186095

> <r_i_glide_ligand_efficiency_sa>
-1.01600053348286

> <r_i_glide_ligand_efficiency_ln>
-2.05900404284209

> <r_i_glide_gscore>
-8.68668237965238

> <r_i_glide_evdw>
-32.4875450134277

> <r_i_glide_ecoul>
-0.485537976026535

> <r_i_glide_energy>
-32.9730829894543

> <r_i_glide_einternal>
9.93699932098389

> <r_i_glide_emodel>
-43.2761779915299

> <i_i_glide_confnum>
92

> <i_i_glide_posenum>
47

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
96751764

> <s_rge_R1_s_m_title>
96751764

> <s_rge_R1_s_m_entry_id>
16293

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.194

> <s_rge_R1_s_m_smiles>
[*]N(C1)CC1[C@@H](F)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
123

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
194

> <r_rge_R1_r_sd_MW>
103.138

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
12.03

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.4373

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
C[C@H](F)C1CNC1

> <i_rge_R1_i_sd_canvasUID>
140

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
C[C@H](F)C1CNC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
4096dd73b6f7b323e7ff47d836050e26f0b62549c289e2a1d08c5574

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-44.0073831915433

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.7298520392178

> <r_psp_MMGBSA_dG_Bind_Covalent>
8.1367242111728

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00241084895480981

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.7861265710835

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
23.1453163210981

> <r_psp_MMGBSA_dG_Bind_vdW>
-43.7710342644586

> <r_psp_Lig_Strain_Energy>
10.3974638993004

> <r_psp_Lig_Strain_Coulomb>
0.553938324970499

> <r_psp_Lig_Strain_Covalent>
8.13692507928632

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.32537600814907

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.480151392867171

> <r_psp_Lig_Strain_vdW>
2.51212789605979

> <r_psp_Ligand_Energy>
12.3296818164454

> <r_psp_Ligand_Coulomb>
-9.32850577752913

> <r_psp_Ligand_Covalent>
21.9052499661339

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.68365837012885

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.51657346436964

> <r_psp_Ligand_vdW>
10.9531694623392

> <r_psp_Complex_Energy>
-34126.9287421089

> <r_psp_Complex_Coulomb>
-26472.9741717597

> <r_psp_Complex_Covalent>
4420.44849999872

> <r_psp_Complex_Hbond>
-550.100015932136

> <r_psp_Complex_Lipo>
-2178.99441727869

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5192.92303750586

> <r_psp_Complex_vdW>
-4056.13306564361

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-54.4048470907946

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.28379036422848

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00241084895458243

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.4607505629292

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
23.6254677139668

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.2831621605228

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.76029532766173

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.6404429914926

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.4310686112498

> <r_i_glide_lipo>
-5.16987836083026

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.46308940640763

> <r_i_glide_erotb>
0.643493334660884

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
728

> <s_rge_R1_s_st_Chirality_1>
2_S_3_4_1_11

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   343.443

> <r_qp_dipole>
     3.056

> <r_qp_SASA>
   630.006

> <r_qp_FOSA>
   376.785

> <r_qp_FISA>
    62.880

> <r_qp_PISA>
   152.851

> <r_qp_WPSA>
    37.490

> <r_qp_volume>
  1140.577

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0081855

> <r_qp_ACxDN^.5/SA>
   0.0056119

> <r_qp_glob>
   0.8379866

> <r_qp_QPpolrz>
    39.025

> <r_qp_QPlogPC16>
    10.546

> <r_qp_QPlogPoct>
    17.000

> <r_qp_QPlogPw>
     7.446

> <r_qp_QPlogPo/w>
     5.055

> <r_qp_QPlogS>
    -6.280

> <r_qp_CIQPlogS>
    -5.363

> <r_qp_QPlogHERG>
    -4.882

> <r_qp_QPPCaco>
  2509.643

> <r_qp_QPlogBB>
    -0.122

> <r_qp_QPPMDCK>
  2146.124

> <r_qp_QPlogKp>
    -1.852

> <r_qp_IP(eV)>
     8.498

> <r_qp_EA(eV)>
     0.565

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     1.007

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
    37.490

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    51.897

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00253727449148426

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,97176613
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.2651    1.7637    0.2862 C   0  0  0  0  0  0
   -2.2026    0.8545    0.2315 C   0  0  0  0  0  0
   -0.8459    1.2661    0.1073 C   0  0  0  0  0  0
   -0.5707    2.6431    0.0430 C   0  0  0  0  0  0
   -1.6252    3.5528    0.0964 C   0  0  0  0  0  0
   -2.9424    3.1188    0.2146 C   0  0  0  0  0  0
   -0.0270    0.0806    0.0752 C   0  0  0  0  0  0
   -0.8993   -1.0087    0.1907 C   0  0  0  0  0  0
   -2.1850   -0.5180    0.2885 N   0  0  0  0  0  0
   -0.5803   -2.4174    0.2957 C   0  0  0  0  0  0
   -1.5928   -3.2566   -0.0037 N   0  0  0  0  0  0
    0.5446   -2.7990    0.6205 O   0  0  0  0  0  0
   -1.5278   -4.7196    0.0313 C   0  0  0  0  0  0
   -1.3743   -5.3387    1.4467 C   0  0  0  0  0  0
   -1.3481   -6.8798    1.4470 C   0  0  0  0  0  0
   -2.5300   -7.4846    0.6725 C   0  0  0  0  0  0
   -2.5945   -6.9374   -0.7626 C   0  0  0  0  0  0
   -2.6448   -5.3970   -0.7988 C   0  0  0  0  0  0
   -4.2915    1.4408    0.3815 H   0  0  0  0  0  0
    0.4447    2.9990   -0.0511 H   0  0  0  0  0  0
   -1.4170    4.6115    0.0449 H   0  0  0  0  0  0
   -3.7350    3.8517    0.2536 H   0  0  0  0  0  0
   -2.9821   -1.1278    0.3985 H   0  0  0  0  0  0
   -2.5009   -2.8611   -0.1966 H   0  0  0  0  0  0
   -0.6082   -4.9888   -0.4949 H   0  0  0  0  0  0
   -0.4684   -4.9708    1.9299 H   0  0  0  0  0  0
   -2.2133   -5.0157    2.0649 H   0  0  0  0  0  0
   -0.4124   -7.2231    1.0032 H   0  0  0  0  0  0
   -1.3485   -7.2495    2.4730 H   0  0  0  0  0  0
   -2.4429   -8.5715    0.6520 H   0  0  0  0  0  0
   -3.4629   -7.2620    1.1927 H   0  0  0  0  0  0
   -1.7227   -7.2829   -1.3203 H   0  0  0  0  0  0
   -3.4640   -7.3483   -1.2769 H   0  0  0  0  0  0
   -3.6143   -5.0851   -0.4064 H   0  0  0  0  0  0
   -2.6005   -5.0602   -1.8356 H   0  0  0  0  0  0
    1.4919    0.0846   -0.0373 C   0  0  0  0  0  0
    1.9479   -0.1442   -1.4113 N   0  0  0  0  0  0
    2.2434   -1.3559   -1.9123 C   0  0  0  0  0  0
    2.4919   -1.1971   -3.2052 C   0  0  0  0  0  0
    2.3367    0.1042   -3.4825 N   0  0  0  0  0  0
    1.9809    0.7975   -2.3840 C   0  0  0  0  0  0
    1.7387    2.0015   -2.3040 O   0  0  0  0  0  0
    1.8951    1.0357    0.3126 H   0  0  0  0  0  0
    1.9415   -0.6671    0.6117 H   0  0  0  0  0  0
    2.2510   -2.2264   -1.2731 H   0  0  0  0  0  0
    2.7695   -1.8868   -3.9888 H   0  0  0  0  0  0
    2.4657    0.5035   -4.4009 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 37  1  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 38 45  1  0  0  0
 38 39  2  0  0  0
 39 46  1  0  0  0
 39 40  1  0  0  0
 40 47  1  0  0  0
 40 41  1  0  0  0
 41 42  2  0  0  0
M  END
> <s_m_entry_id>
7402

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34104.7008287768

> <r_psp_Prime_Solv_GB>
-5189.79576675971

> <r_psp_Prime_Coulomb>
-26459.1071484623

> <r_psp_Prime_vdW>
-4056.55050794803

> <r_psp_Prime_Covalent>
4419.77063268255

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2171.96083268143

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.804671620314

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.381418843619

> <r_psp_Prime_Bond_SGB>
49977.4875748364

> <r_psp_Prime_Angle_Covalent>
2226.88201578695

> <r_psp_Prime_Angle_SGB>
-21647.2385949906

> <r_psp_Prime_Torsion_Covalent>
1725.50719805198

> <r_psp_Prime_NB14_LJ>
4239.24798963587

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25609.7322173119

> <r_psp_Prime_NB14_SGB>
-15638.1037441301

> <r_psp_Prime_NBShort_LJ>
-7880.86925459297

> <r_psp_Prime_NBShort_Lipo>
-2171.96083268143

> <r_psp_Prime_NBShort_Elec>
-53084.1008668237

> <r_psp_Prime_NBShort_SGB>
18031.583050068

> <r_psp_Prime_NBLong_LJ>
-414.929242990924

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1015.26150104946

> <r_psp_Prime_NBLong_SGB>
-1165.24662631662

> <r_psp_Prime_Self_SGB>
-34748.2774262267

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
326

> <i_lp_mmshare_version>
53156

> <s_epik_input>
Tz1jMVtuSF1bY0hdW2NIXW4xW0NIMl1jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
7.78314887733687e-006

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
33.036187

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,97176613-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
471

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-9.17749760268465

> <r_i_glide_ligand_efficiency>
-0.367099904107386

> <r_i_glide_ligand_efficiency_sa>
-1.07340663015452

> <r_i_glide_ligand_efficiency_ln>
-2.17534195924607

> <r_i_glide_gscore>
-9.17749760268465

> <r_i_glide_evdw>
-40.4488105773926

> <r_i_glide_ecoul>
-3.18716812133789

> <r_i_glide_energy>
-43.6359786987305

> <r_i_glide_einternal>
2.06965517997742

> <r_i_glide_emodel>
-66.2668636450087

> <i_i_glide_confnum>
9

> <i_i_glide_posenum>
123

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
97176613

> <s_rge_R1_s_m_title>
97176613

> <s_rge_R1_s_m_entry_id>
16308

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.201

> <s_rge_R1_s_m_smiles>
[*]Cn1ccnc1O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
130

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
201

> <r_rge_R1_r_sd_MW>
98.1032

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
38.05

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.0151

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cn1ccnc1O

> <i_rge_R1_i_sd_canvasUID>
147

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cn1ccnc1O

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
f866e6e54a2c34028c282891900adff1503a8bc87336e1201dcc3e15

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-40.204864647123

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-14.4039834197356

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.23576821233019

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.707066537132732

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.2443031437369

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
32.1849924472444

> <r_psp_MMGBSA_dG_Bind_vdW>
-42.2702722059998

> <r_psp_Lig_Strain_Energy>
8.4206869870489

> <r_psp_Lig_Strain_Coulomb>
-2.68750252669697

> <r_psp_Lig_Strain_Covalent>
5.23596908044149

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0617370265360848

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.340399577224076

> <r_psp_Lig_Strain_vdW>
6.27435703706452

> <r_psp_Ligand_Energy>
30.7550766041007

> <r_psp_Ligand_Coulomb>
14.2126489004015

> <r_psp_Ligand_Covalent>
24.1283386488149

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.19189720021724

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-15.4289788443618

> <r_psp_Ligand_vdW>
9.0349650994634

> <r_psp_Complex_Energy>
-34104.7008287768

> <r_psp_Complex_Coulomb>
-26459.1071484623

> <r_psp_Complex_Covalent>
4419.77063268255

> <r_psp_Complex_Hbond>
-550.804671620314

> <r_psp_Complex_Lipo>
-2171.96083268143

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.79576675971

> <r_psp_Complex_vdW>
-4056.55050794803

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.6255516341189

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-11.7164808930793

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.707066537132505

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.1825661171956

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
32.5253920244704

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.5446292430688

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.60819458588492

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.41229187882738

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.52975776393681

> <r_i_glide_lipo>
-3.80500033038021

> <r_i_glide_hbond>
-0.153513756666816

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-3.54417682489003

> <r_i_glide_erotb>
0.825709056322713

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
183

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   338.408

> <r_qp_dipole>
     7.494

> <r_qp_SASA>
   621.866

> <r_qp_FOSA>
   270.670

> <r_qp_FISA>
   116.083

> <r_qp_PISA>
   235.113

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1090.204

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0515118

> <r_qp_ACxDN^.5/SA>
   0.0125336

> <r_qp_glob>
   0.8237721

> <r_qp_QPpolrz>
    37.153

> <r_qp_QPlogPC16>
    11.479

> <r_qp_QPlogPoct>
    19.582

> <r_qp_QPlogPw>
    11.549

> <r_qp_QPlogPo/w>
     3.344

> <r_qp_QPlogS>
    -5.042

> <r_qp_CIQPlogS>
    -4.929

> <r_qp_QPlogHERG>
    -5.505

> <r_qp_QPPCaco>
   785.388

> <r_qp_QPlogBB>
    -0.818

> <r_qp_QPPMDCK>
   381.021

> <r_qp_QPlogKp>
    -2.447

> <r_qp_IP(eV)>
     8.137

> <r_qp_EA(eV)>
     0.480

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.398

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    91.535

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0109795579987101

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,97176613
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.1233    1.4693    0.2917 C   0  0  0  0  0  0
   -2.0386    0.6121    0.0748 C   0  0  0  0  0  0
   -0.7486    1.0841   -0.3104 C   0  0  0  0  0  0
   -0.5708    2.4733   -0.4600 C   0  0  0  0  0  0
   -1.6481    3.3291   -0.2407 C   0  0  0  0  0  0
   -2.8958    2.8346    0.1252 C   0  0  0  0  0  0
    0.0957   -0.0844   -0.4580 C   0  0  0  0  0  0
   -0.6674   -1.1953   -0.0882 C   0  0  0  0  0  0
   -1.9465   -0.7576    0.1693 N   0  0  0  0  0  0
   -0.3264   -2.5997   -0.0735 C   0  0  0  0  0  0
    0.9954   -2.8526   -0.0421 N   0  0  0  0  0  0
   -1.1948   -3.4750   -0.0557 O   0  0  0  0  0  0
    1.6223   -4.1745   -0.0193 C   0  0  0  0  0  0
    1.4731   -4.9928   -1.3299 C   0  0  0  0  0  0
    2.1989   -6.3525   -1.2974 C   0  0  0  0  0  0
    3.6658   -6.2207   -0.8573 C   0  0  0  0  0  0
    3.7767   -5.5098    0.5007 C   0  0  0  0  0  0
    3.0811   -4.1346    0.4970 C   0  0  0  0  0  0
   -4.0962    1.0996    0.5806 H   0  0  0  0  0  0
    0.3840    2.8897   -0.7408 H   0  0  0  0  0  0
   -1.5128    4.3944   -0.3572 H   0  0  0  0  0  0
   -3.7085    3.5276    0.2869 H   0  0  0  0  0  0
   -2.6866   -1.3995    0.4153 H   0  0  0  0  0  0
    1.6236   -2.0698   -0.1556 H   0  0  0  0  0  0
    1.0881   -4.7515    0.7402 H   0  0  0  0  0  0
    0.4197   -5.1585   -1.5594 H   0  0  0  0  0  0
    1.8878   -4.4120   -2.1553 H   0  0  0  0  0  0
    1.6763   -7.0238   -0.6141 H   0  0  0  0  0  0
    2.1481   -6.8225   -2.2803 H   0  0  0  0  0  0
    4.1276   -7.2071   -0.7997 H   0  0  0  0  0  0
    4.2261   -5.6640   -1.6100 H   0  0  0  0  0  0
    3.3320   -6.1374    1.2747 H   0  0  0  0  0  0
    4.8263   -5.3923    0.7726 H   0  0  0  0  0  0
    3.6628   -3.4700   -0.1441 H   0  0  0  0  0  0
    3.1135   -3.7123    1.5025 H   0  0  0  0  0  0
    3.5927    1.5466    0.3771 C   0  0  0  0  0  0
    2.9893    1.6778   -0.9362 N   0  0  0  0  0  0
    3.3123    2.5724   -1.9241 C   0  0  0  0  0  0
    2.4774    2.2662   -2.9907 C   0  0  0  0  0  0
    1.6851    1.2424   -2.7224 N   0  0  0  0  0  0
    2.0001    0.9031   -1.4923 C   0  0  0  0  0  0
    1.4182   -0.1452   -0.8325 O   0  0  0  0  0  0
    4.5780    2.0140    0.3826 H   0  0  0  0  0  0
    3.6841    0.4919    0.6393 H   0  0  0  0  0  0
    2.9590    2.0485    1.1084 H   0  0  0  0  0  0
    4.0799    3.3194   -1.7835 H   0  0  0  0  0  0
    2.4511    2.7711   -3.9453 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 46  1  0  0  0
 39 40  1  0  0  0
 39 47  1  0  0  0
 40 41  2  0  0  0
 41 42  1  0  0  0
M  END
> <s_m_entry_id>
7655

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34112.4055819945

> <r_psp_Prime_Solv_GB>
-5187.49440815244

> <r_psp_Prime_Coulomb>
-26468.7349562343

> <r_psp_Prime_vdW>
-4057.94530696035

> <r_psp_Prime_Covalent>
4422.85614849261

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2174.65152386917

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.183001283343

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.153084792541

> <r_psp_Prime_Bond_SGB>
49978.0506994282

> <r_psp_Prime_Angle_Covalent>
2224.81111120686

> <r_psp_Prime_Angle_SGB>
-21652.5245186

> <r_psp_Prime_Torsion_Covalent>
1730.89195249321

> <r_psp_Prime_NB14_LJ>
4238.19036708992

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25571.9365026676

> <r_psp_Prime_NB14_SGB>
-15631.9755526323

> <r_psp_Prime_NBShort_LJ>
-7881.56611319239

> <r_psp_Prime_NBShort_Lipo>
-2174.65152386917

> <r_psp_Prime_NBShort_Elec>
-53057.0118882785

> <r_psp_Prime_NBShort_SGB>
18030.8144688565

> <r_psp_Prime_NBLong_LJ>
-414.569560857893

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.34042937669

> <r_psp_Prime_NBLong_SGB>
-1164.2943249746

> <r_psp_Prime_Self_SGB>
-34747.5651802303

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
579

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11uMVtjSF1bY0hdbmMxT2MoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.3311

> <r_epik_Ionization_Penalty_Charging>
  0.3311

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0732

> <r_epik_Charging_Adjusted_Penalty>
0.40426354326445

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
38.692695

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,97176613-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
474

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.48755240534469

> <r_i_glide_ligand_efficiency>
-0.339502096213787

> <r_i_glide_ligand_efficiency_sa>
-0.992710150424429

> <r_i_glide_ligand_efficiency_ln>
-2.01180427148738

> <r_i_glide_gscore>
-8.56075240534469

> <r_i_glide_evdw>
-43.7707748413086

> <r_i_glide_ecoul>
-1.53082227706909

> <r_i_glide_energy>
-45.3015971183777

> <r_i_glide_einternal>
3.62132811546326

> <r_i_glide_emodel>
-65.8894783750685

> <i_i_glide_confnum>
26

> <i_i_glide_posenum>
72

> <r_i_glide_eff_state_penalty>
0.0732

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
97176613

> <s_rge_R1_s_m_title>
97176613

> <s_rge_R1_s_m_entry_id>
16311

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.201

> <s_rge_R1_s_m_smiles>
[*]Oc1nccn1C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
130

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
201

> <r_rge_R1_r_sd_MW>
98.1032

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
38.05

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.0151

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cn1ccnc1O

> <i_rge_R1_i_sd_canvasUID>
147

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cn1ccnc1O

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
ac43b5b051f269a41a4fd176e01cf67eb41c041d30c868aed986fcd9

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-41.0143725742237

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-7.68738519969338

> <r_psp_MMGBSA_dG_Bind_Covalent>
0.426421436550299

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0853962001622222

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.404428479143

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
33.4503453656771

> <r_psp_MMGBSA_dG_Bind_vdW>
-44.713929497364

> <r_psp_Lig_Strain_Energy>
4.0356264600612

> <r_psp_Lig_Strain_Coulomb>
-0.602418584415823

> <r_psp_Lig_Strain_Covalent>
0.42662230466285

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0450645887690637

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.700248139758983

> <r_psp_Lig_Strain_vdW>
3.46611001128614

> <r_psp_Ligand_Energy>
23.8598313135051

> <r_psp_Ligand_Coulomb>
-2.13175709156884

> <r_psp_Ligand_Covalent>
32.0232012346488

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.72246305255091

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-14.3929731555248

> <r_psp_Ligand_vdW>
10.0838233785009

> <r_psp_Complex_Energy>
-34112.4055819945

> <r_psp_Complex_Coulomb>
-26468.7349562343

> <r_psp_Complex_Covalent>
4422.85614849261

> <r_psp_Complex_Hbond>
-550.183001283343

> <r_psp_Complex_Lipo>
-2174.65152386917

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.49440815244

> <r_psp_Complex_vdW>
-4057.94530696035

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-45.0499990342287

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-7.08496661531535

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0853962001619948

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.4494930679075

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
32.7500972259204

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.1800395086548

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.64057490296895

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.46086235445342

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.72163540165465

> <r_i_glide_lipo>
-4.30482893634368

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.66347044169792

> <r_i_glide_erotb>
0.825709056322713

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1095

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   338.408

> <r_qp_dipole>
     7.182

> <r_qp_SASA>
   630.004

> <r_qp_FOSA>
   293.773

> <r_qp_FISA>
    85.571

> <r_qp_PISA>
   250.660

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1114.587

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0462838

> <r_qp_ACxDN^.5/SA>
   0.0101015

> <r_qp_glob>
   0.8252097

> <r_qp_QPpolrz>
    38.277

> <r_qp_QPlogPC16>
    11.382

> <r_qp_QPlogPoct>
    18.336

> <r_qp_QPlogPw>
    10.002

> <r_qp_QPlogPo/w>
     3.925

> <r_qp_QPlogS>
    -5.355

> <r_qp_CIQPlogS>
    -5.032

> <r_qp_QPlogHERG>
    -5.556

> <r_qp_QPPCaco>
  1529.075

> <r_qp_QPlogBB>
    -0.515

> <r_qp_QPPMDCK>
   782.881

> <r_qp_QPlogKp>
    -1.830

> <r_qp_IP(eV)>
     8.212

> <r_qp_EA(eV)>
     0.414

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.549

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    71.073

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0221303210476773

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,97176613
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.3007   -1.7006    0.0602 C   0  0  0  0  0  0
   -2.2374   -0.7934   -0.0026 C   0  0  0  0  0  0
   -0.8740   -1.2062   -0.0181 C   0  0  0  0  0  0
   -0.5967   -2.5850    0.0409 C   0  0  0  0  0  0
   -1.6532   -3.4916    0.1047 C   0  0  0  0  0  0
   -2.9748   -3.0554    0.1128 C   0  0  0  0  0  0
   -0.0659   -0.0110   -0.0912 C   0  0  0  0  0  0
   -0.9454    1.0813   -0.1042 C   0  0  0  0  0  0
   -2.2302    0.5801   -0.0652 N   0  0  0  0  0  0
   -0.6674    2.4941   -0.2595 C   0  0  0  0  0  0
   -1.5907    3.3126    0.2844 N   0  0  0  0  0  0
    0.3437    2.8938   -0.8381 O   0  0  0  0  0  0
   -1.5644    4.7763    0.2480 C   0  0  0  0  0  0
   -1.8171    5.3991   -1.1514 C   0  0  0  0  0  0
   -1.8432    6.9404   -1.1491 C   0  0  0  0  0  0
   -2.7870    7.5081   -0.0769 C   0  0  0  0  0  0
   -2.4358    6.9644    1.3172 C   0  0  0  0  0  0
   -2.4288    5.4236    1.3570 C   0  0  0  0  0  0
   -4.3308   -1.3759    0.0685 H   0  0  0  0  0  0
    0.4201   -2.9478    0.0396 H   0  0  0  0  0  0
   -1.4438   -4.5504    0.1489 H   0  0  0  0  0  0
   -3.7687   -3.7864    0.1621 H   0  0  0  0  0  0
   -3.0376    1.1856   -0.0933 H   0  0  0  0  0  0
   -2.4124    2.8978    0.6983 H   0  0  0  0  0  0
   -0.5428    5.0681    0.5056 H   0  0  0  0  0  0
   -1.0633    5.0588   -1.8626 H   0  0  0  0  0  0
   -2.7817    5.0489   -1.5225 H   0  0  0  0  0  0
   -0.8337    7.3168   -0.9768 H   0  0  0  0  0  0
   -2.1379    7.3070   -2.1331 H   0  0  0  0  0  0
   -2.7346    8.5976   -0.0751 H   0  0  0  0  0  0
   -3.8189    7.2518   -0.3223 H   0  0  0  0  0  0
   -1.4542    7.3374    1.6137 H   0  0  0  0  0  0
   -3.1408    7.3504    2.0545 H   0  0  0  0  0  0
   -3.4597    5.0834    1.2446 H   0  0  0  0  0  0
   -2.0914    5.0915    2.3401 H   0  0  0  0  0  0
    4.7187    1.0932    0.4678 C   0  0  0  0  0  0
    3.4884    0.4147    0.0759 N   0  0  0  0  0  0
    2.2639    0.8517    0.4074 C   0  0  0  0  0  0
    1.3960    0.0037   -0.1314 C   0  0  0  0  0  0
    2.0981   -0.9395   -0.7771 N   0  0  0  0  0  0
    3.4221   -0.7145   -0.6667 C   0  0  0  0  0  0
    4.3396   -1.3864   -1.1374 O   0  0  0  0  0  0
    4.7415    2.1004    0.0515 H   0  0  0  0  0  0
    5.6063    0.5632    0.1197 H   0  0  0  0  0  0
    4.7763    1.1706    1.5538 H   0  0  0  0  0  0
    2.1435    1.7437    1.0055 H   0  0  0  0  0  0
    1.6801   -1.7032   -1.2878 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 37  1  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 38 46  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 40 47  1  0  0  0
 40 41  1  0  0  0
 41 42  2  0  0  0
M  END
> <s_m_entry_id>
7426

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34120.9714298492

> <r_psp_Prime_Solv_GB>
-5191.84842555294

> <r_psp_Prime_Coulomb>
-26473.2628375847

> <r_psp_Prime_vdW>
-4060.78720115437

> <r_psp_Prime_Covalent>
4424.66336838657

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.38580119253

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.097998763597

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.612459759542

> <r_psp_Prime_Bond_SGB>
49971.562959222

> <r_psp_Prime_Angle_Covalent>
2225.62212710309

> <r_psp_Prime_Angle_SGB>
-21650.0640749686

> <r_psp_Prime_Torsion_Covalent>
1731.42878152393

> <r_psp_Prime_NB14_LJ>
4238.61750749947

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25563.4159950639

> <r_psp_Prime_NB14_SGB>
-15624.2117677068

> <r_psp_Prime_NBShort_LJ>
-7884.38499942462

> <r_psp_Prime_NBShort_Lipo>
-2173.38580119253

> <r_psp_Prime_NBShort_Elec>
-53057.7209087682

> <r_psp_Prime_NBShort_SGB>
18021.9462223328

> <r_psp_Prime_NBLong_LJ>
-415.019709229222

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1021.04207611955

> <r_psp_Prime_NBLong_SGB>
-1167.1382826384

> <r_psp_Prime_Self_SGB>
-34743.943481794

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
350

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKFtuSF1jMz1PKVtjSF1uM1tDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
1.31996624525201e-005

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
37.569349

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,97176613-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
473

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.72344992545361

> <r_i_glide_ligand_efficiency>
-0.348937997018144

> <r_i_glide_ligand_efficiency_sa>
-1.02030089172278

> <r_i_glide_ligand_efficiency_ln>
-2.06771905303142

> <r_i_glide_gscore>
-8.72344992545361

> <r_i_glide_evdw>
-42.8231658935547

> <r_i_glide_ecoul>
-1.10670948028564

> <r_i_glide_energy>
-43.9298753738403

> <r_i_glide_einternal>
5.86575412750244

> <r_i_glide_emodel>
-61.2562655442932

> <i_i_glide_confnum>
31

> <i_i_glide_posenum>
161

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
97176613

> <s_rge_R1_s_m_title>
97176613

> <s_rge_R1_s_m_entry_id>
16310

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.201

> <s_rge_R1_s_m_smiles>
[*]c1cn(C)c(n1)O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
130

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
201

> <r_rge_R1_r_sd_MW>
98.1032

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
38.05

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.0151

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cn1ccnc1O

> <i_rge_R1_i_sd_canvasUID>
147

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cn1ccnc1O

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
08dc6d4a9787c8d0e346497d58d69b9facf35d48a08a3e824406922a

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-42.405365465951

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.07541028043852

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.53990899814289

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.000393680416209463

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.464615183746

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.0904081518092

> <r_psp_MMGBSA_dG_Bind_vdW>
-48.4952634712076

> <r_psp_Lig_Strain_Energy>
7.70673579638694

> <r_psp_Lig_Strain_Coulomb>
0.28150963506187

> <r_psp_Lig_Strain_Covalent>
4.54010986625588

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0240890017146858

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.0837856832092712

> <r_psp_Lig_Strain_vdW>
2.82541961357459

> <r_psp_Ligand_Energy>
16.6849763505817

> <r_psp_Ligand_Coulomb>
-9.27161336130102

> <r_psp_Ligand_Covalent>
29.716933567015

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.39655367130122

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-13.3870533421555

> <r_psp_Ligand_vdW>
11.0232631583244

> <r_psp_Complex_Energy>
-34120.9714298492

> <r_psp_Complex_Coulomb>
-26473.2628375847

> <r_psp_Complex_Covalent>
4424.66336838657

> <r_psp_Complex_Hbond>
-550.097998763597

> <r_psp_Complex_Lipo>
-2173.38580119253

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5191.84842555294

> <r_psp_Complex_vdW>
-4060.78720115437

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.1121012622898

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.35691991553904

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.000393680415982089

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.4405261820261

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.0066224686016

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-51.3206830847867

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.69621461863804

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.54432192795706

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.0513424016873

> <r_i_glide_lipo>
-4.35398745058041

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.72286500321079

> <r_i_glide_erotb>
0.660567245058171

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
663

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   338.408

> <r_qp_dipole>
    11.263

> <r_qp_SASA>
   644.239

> <r_qp_FOSA>
   324.071

> <r_qp_FISA>
   120.160

> <r_qp_PISA>
   200.008

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1111.514

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.1141320

> <r_qp_ACxDN^.5/SA>
   0.0120983

> <r_qp_glob>
   0.8054917

> <r_qp_QPpolrz>
    38.955

> <r_qp_QPlogPC16>
    11.462

> <r_qp_QPlogPoct>
    21.036

> <r_qp_QPlogPw>
    11.833

> <r_qp_QPlogPo/w>
     3.395

> <r_qp_QPlogS>
    -5.748

> <r_qp_CIQPlogS>
    -4.929

> <r_qp_QPlogHERG>
    -5.633

> <r_qp_QPPCaco>
   718.487

> <r_qp_QPlogBB>
    -0.792

> <r_qp_QPPMDCK>
   346.064

> <r_qp_QPlogKp>
    -2.837

> <r_qp_IP(eV)>
     7.853

> <r_qp_EA(eV)>
     0.705

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.526

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    91.719

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000878394203724383

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,97176676
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.2461    1.6369   -0.0088 C   0  0  0  0  0  0
   -2.1893    0.7199   -0.0270 C   0  0  0  0  0  0
   -0.8259    1.1190    0.0403 C   0  0  0  0  0  0
   -0.5363    2.4919    0.1320 C   0  0  0  0  0  0
   -1.5850    3.4094    0.1526 C   0  0  0  0  0  0
   -2.9098    2.9876    0.0827 C   0  0  0  0  0  0
   -0.0143   -0.0710   -0.0073 C   0  0  0  0  0  0
   -0.8997   -1.1574   -0.0779 C   0  0  0  0  0  0
   -2.1842   -0.6513   -0.1052 N   0  0  0  0  0  0
   -0.6043   -2.5784   -0.1475 C   0  0  0  0  0  0
   -1.6745   -3.3941   -0.0456 N   0  0  0  0  0  0
    0.5482   -2.9942   -0.2690 O   0  0  0  0  0  0
   -1.6466   -4.8578   -0.0899 C   0  0  0  0  0  0
   -2.9110   -5.5031    0.5280 C   0  0  0  0  0  0
   -2.9143   -7.0433    0.4690 C   0  0  0  0  0  0
   -2.6284   -7.5723   -0.9457 C   0  0  0  0  0  0
   -1.3088   -7.0070   -1.4950 C   0  0  0  0  0  0
   -1.2764   -5.4660   -1.4695 C   0  0  0  0  0  0
   -4.2783    1.3227   -0.0603 H   0  0  0  0  0  0
    0.4849    2.8383    0.1870 H   0  0  0  0  0  0
   -1.3670    4.4651    0.2235 H   0  0  0  0  0  0
   -3.6977    3.7264    0.1002 H   0  0  0  0  0  0
   -2.9923   -1.2530   -0.1674 H   0  0  0  0  0  0
   -2.5924   -2.9759   -0.0219 H   0  0  0  0  0  0
   -0.8392   -5.1644    0.5804 H   0  0  0  0  0  0
   -3.0300   -5.1826    1.5642 H   0  0  0  0  0  0
   -3.7886   -5.1486   -0.0154 H   0  0  0  0  0  0
   -2.1639   -7.4326    1.1590 H   0  0  0  0  0  0
   -3.8739   -7.4252    0.8200 H   0  0  0  0  0  0
   -2.5895   -8.6623   -0.9337 H   0  0  0  0  0  0
   -3.4494   -7.3025   -1.6119 H   0  0  0  0  0  0
   -0.4766   -7.3947   -0.9052 H   0  0  0  0  0  0
   -1.1479   -7.3636   -2.5130 H   0  0  0  0  0  0
   -1.9855   -5.1031   -2.2152 H   0  0  0  0  0  0
   -0.2885   -5.1276   -1.7845 H   0  0  0  0  0  0
    2.6919   -0.9565    4.6725 O   0  5  0  0  0  0
    2.5191   -0.4159    3.5403 C   0  0  0  0  0  0
    1.9762   -0.9364    2.3725 C   0  0  0  0  0  0
    2.0038    0.0570    1.3991 N   0  3  0  0  0  0
    2.5567    1.1870    1.9716 C   0  0  0  0  0  0
    2.8725    0.8929    3.2795 N   0  0  0  0  0  0
    1.5067   -0.0608    0.0373 C   0  0  0  0  0  0
    1.5728   -1.9128    2.1475 H   0  0  0  0  0  0
    2.7087    2.1374    1.4812 H   0  0  0  0  0  0
    1.9554   -0.9521   -0.3989 H   0  0  0  0  0  0
    1.9048    0.7706   -0.5466 H   0  0  0  0  0  0
    3.2886    1.5259    3.9462 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 38  2  0  0  0
 37 41  1  0  0  0
 38 39  1  0  0  0
 38 43  1  0  0  0
 39 40  2  0  0  0
 39 42  1  0  0  0
 40 44  1  0  0  0
 40 41  1  0  0  0
 41 47  1  0  0  0
 42 45  1  0  0  0
 42 46  1  0  0  0
M  CHG  2  36  -1  39   1
M  END
> <s_m_entry_id>
8073

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34134.2718478944

> <r_psp_Prime_Solv_GB>
-5167.53972661701

> <r_psp_Prime_Coulomb>
-26517.4811387266

> <r_psp_Prime_vdW>
-4054.32467093081

> <r_psp_Prime_Covalent>
4423.89506925827

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2172.27868908487

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.290157674115

> <r_psp_Prime_Packing>
-55.8446425589185

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.978676734792

> <r_psp_Prime_Bond_SGB>
49987.2257796905

> <r_psp_Prime_Angle_Covalent>
2229.57605452913

> <r_psp_Prime_Angle_SGB>
-21668.6397582923

> <r_psp_Prime_Torsion_Covalent>
1727.34033799436

> <r_psp_Prime_NB14_LJ>
4237.63974911653

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25544.4318030603

> <r_psp_Prime_NB14_SGB>
-15612.9057480553

> <r_psp_Prime_NBShort_LJ>
-7877.08113848735

> <r_psp_Prime_NBShort_Lipo>
-2172.27868908487

> <r_psp_Prime_NBShort_Elec>
-53062.480549765

> <r_psp_Prime_NBShort_SGB>
18020.7119877805

> <r_psp_Prime_NBLong_LJ>
-414.883281559985

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1000.56760797809

> <r_psp_Prime_NBLong_SGB>
-1142.61627544882

> <r_psp_Prime_Self_SGB>
-34751.3157122916

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
997

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW24rXShbY0hdW25IXTMpW2NIXWMzW09IXSljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
6.65151658389828e-007

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
2

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
30.023473

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,97176676-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
478

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-9.33733725710463

> <r_i_glide_ligand_efficiency>
-0.373493490284185

> <r_i_glide_ligand_efficiency_sa>
-1.09210158952621

> <r_i_glide_ligand_efficiency_ln>
-2.21322874735151

> <r_i_glide_gscore>
-9.33733725710463

> <r_i_glide_evdw>
-36.0648307800293

> <r_i_glide_ecoul>
-2.44742584228516

> <r_i_glide_energy>
-38.5122566223145

> <r_i_glide_einternal>
0.996561467647552

> <r_i_glide_emodel>
-63.7394409952108

> <i_i_glide_confnum>
69

> <i_i_glide_posenum>
185

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
97176676

> <s_rge_R1_s_m_title>
97176676

> <s_rge_R1_s_m_entry_id>
16315

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.202

> <s_rge_R1_s_m_smiles>
[*]Cn(cn1)cc1O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
131

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
202

> <r_rge_R1_r_sd_MW>
98.1032

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
38.05

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.0152

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
n1cn(C)cc1O

> <i_rge_R1_i_sd_canvasUID>
148

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
n1cn(C)cc1O

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
eff3d94596f9a20ff5863760e5f7cef2982e43097ed7cb87ecf85a27

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-15.6261852371899

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-14.1260607790027

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.81520390781225

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.192552590933815

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.5374286402812

> <r_psp_MMGBSA_dG_Bind_Packing>
-1.31709548156778e-007

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
53.7064034921705

> <r_psp_MMGBSA_dG_Bind_vdW>
-41.2917504951597

> <r_psp_Lig_Strain_Energy>
8.47234833446731

> <r_psp_Lig_Strain_Coulomb>
1.14832753790073

> <r_psp_Lig_Strain_Covalent>
6.81540477592513

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0894338444963203

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.0597816475192

> <r_psp_Lig_Strain_vdW>
1.65783151265695

> <r_psp_Ligand_Energy>
-23.3946219234548

> <r_psp_Ligand_Coulomb>
-44.4392640046478

> <r_psp_Ligand_Covalent>
26.6733395290519

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.21662810711201

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-14.6943497465881

> <r_psp_Ligand_vdW>
10.2822804058411

> <r_psp_Complex_Energy>
-34134.2718478944

> <r_psp_Complex_Coulomb>
-26517.4811387266

> <r_psp_Complex_Covalent>
4423.89506925827

> <r_psp_Complex_Hbond>
-550.290157674115

> <r_psp_Complex_Lipo>
-2172.27868908487

> <r_psp_Complex_Packing>
-55.8446425589185

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5167.53972661701

> <r_psp_Complex_vdW>
-4054.32467093081

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-24.0985335716105

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-15.2743883169423

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.192552590933587

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.4479947957802

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-1.31709597894769e-007

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
54.7661851396915

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-42.9495820078214

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-0.625047409487597

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-0.937571114231396

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-3.70387418019778

> <r_i_glide_lipo>
-4.91811141391167

> <r_i_glide_hbond>
-0.19860300892077

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.87597647525066

> <r_i_glide_erotb>
0.825709056322713

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
103

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,97176676
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.3097    1.7387    0.3041 C   0  0  0  0  0  0
   -2.2524    0.8281    0.1969 C   0  0  0  0  0  0
   -0.8891    1.2370    0.1608 C   0  0  0  0  0  0
   -0.6017    2.6107    0.2494 C   0  0  0  0  0  0
   -1.6516    3.5206    0.3588 C   0  0  0  0  0  0
   -2.9752    3.0904    0.3836 C   0  0  0  0  0  0
   -0.0861    0.0473    0.0369 C   0  0  0  0  0  0
   -0.9645   -1.0441    0.0341 C   0  0  0  0  0  0
   -2.2489   -0.5441    0.1063 N   0  0  0  0  0  0
   -0.6726   -2.4550   -0.1270 C   0  0  0  0  0  0
   -1.6443   -3.2887    0.2976 N   0  0  0  0  0  0
    0.3969   -2.8406   -0.6010 O   0  0  0  0  0  0
   -1.6032   -4.7516    0.2430 C   0  0  0  0  0  0
   -2.6037   -5.4201    1.2168 C   0  0  0  0  0  0
   -2.5904   -6.9606    1.1597 C   0  0  0  0  0  0
   -2.7380   -7.4918   -0.2752 C   0  0  0  0  0  0
   -1.6628   -6.9000   -1.2009 C   0  0  0  0  0  0
   -1.6592   -5.3584   -1.1846 C   0  0  0  0  0  0
   -4.3413    1.4189    0.3284 H   0  0  0  0  0  0
    0.4186    2.9636    0.2383 H   0  0  0  0  0  0
   -1.4354    4.5768    0.4273 H   0  0  0  0  0  0
   -3.7639    3.8237    0.4697 H   0  0  0  0  0  0
   -3.0571   -1.1492    0.0893 H   0  0  0  0  0  0
   -2.5125   -2.8866    0.6182 H   0  0  0  0  0  0
   -0.6226   -5.0387    0.6318 H   0  0  0  0  0  0
   -2.4059   -5.0970    2.2402 H   0  0  0  0  0  0
   -3.6129   -5.0867    0.9689 H   0  0  0  0  0  0
   -1.6562   -7.3295    1.5864 H   0  0  0  0  0  0
   -3.3877   -7.3614    1.7869 H   0  0  0  0  0  0
   -2.6719   -8.5805   -0.2767 H   0  0  0  0  0  0
   -3.7294   -7.2451   -0.6587 H   0  0  0  0  0  0
   -0.6817   -7.2651   -0.8932 H   0  0  0  0  0  0
   -1.8116   -7.2590   -2.2200 H   0  0  0  0  0  0
   -2.5703   -5.0149   -1.6771 H   0  0  0  0  0  0
   -0.8223   -5.0007   -1.7855 H   0  0  0  0  0  0
    4.4853   -1.0615    1.0132 O   0  5  0  0  0  0
    3.5173   -0.5071    0.4137 C   0  0  0  0  0  0
    3.5116    0.3532   -0.6720 C   0  0  0  0  0  0
    2.1917    0.6860   -0.9545 N   0  3  0  0  0  0
    1.3719    0.0208   -0.0510 C   0  0  0  0  0  0
    2.2030   -0.7012    0.7811 N   0  0  0  0  0  0
    1.7661    1.5233   -2.0648 C   0  0  0  0  0  0
    4.3193    0.7512   -1.2683 H   0  0  0  0  0  0
    0.7706    1.2296   -2.3992 H   0  0  0  0  0  0
    2.4702    1.4289   -2.8923 H   0  0  0  0  0  0
    1.7418    2.5625   -1.7378 H   0  0  0  0  0  0
    1.8988   -1.2945    1.5385 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 38  2  0  0  0
 37 41  1  0  0  0
 38 39  1  0  0  0
 38 43  1  0  0  0
 39 40  2  0  0  0
 39 42  1  0  0  0
 40 41  1  0  0  0
 41 47  1  0  0  0
 42 44  1  0  0  0
 42 45  1  0  0  0
 42 46  1  0  0  0
M  CHG  2  36  -1  39   1
M  END
> <s_m_entry_id>
8072

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34155.6363762638

> <r_psp_Prime_Solv_GB>
-5170.07484328662

> <r_psp_Prime_Coulomb>
-26532.5748372715

> <r_psp_Prime_vdW>
-4057.04751704841

> <r_psp_Prime_Covalent>
4420.46909160172

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2170.01295488953

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.142781381894

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.379935925552

> <r_psp_Prime_Bond_SGB>
49982.0646629799

> <r_psp_Prime_Angle_Covalent>
2225.27621952176

> <r_psp_Prime_Angle_SGB>
-21669.0835012438

> <r_psp_Prime_Torsion_Covalent>
1726.81293615441

> <r_psp_Prime_NB14_LJ>
4238.08994148913

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25511.6248319581

> <r_psp_Prime_NB14_SGB>
-15609.2305027184

> <r_psp_Prime_NBShort_LJ>
-7880.13364218217

> <r_psp_Prime_NBShort_Lipo>
-2170.01295488953

> <r_psp_Prime_NBShort_Elec>
-53051.1615296741

> <r_psp_Prime_NBShort_SGB>
18021.2546996932

> <r_psp_Prime_NBLong_LJ>
-415.003816355361

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1006.96186044442

> <r_psp_Prime_NBLong_SGB>
-1148.05450417904

> <r_psp_Prime_Self_SGB>
-34747.0256978184

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
996

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKFtuSF0zKVtuK10oW0NIM10pW2NIXWMzW09IXSljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
2.09927090135196e-006

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
2

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
27.245038

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,97176676-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
477

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-7.94785664659059

> <r_i_glide_ligand_efficiency>
-0.317914265863624

> <r_i_glide_ligand_efficiency_sa>
-0.929586951618748

> <r_i_glide_ligand_efficiency_ln>
-1.88388020328588

> <r_i_glide_gscore>
-7.94785664659059

> <r_i_glide_evdw>
-36.0259780883789

> <r_i_glide_ecoul>
-1.88272833824158

> <r_i_glide_energy>
-37.9087064266205

> <r_i_glide_einternal>
1.73818790912628

> <r_i_glide_emodel>
-55.0080752797147

> <i_i_glide_confnum>
78

> <i_i_glide_posenum>
244

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
97176676

> <s_rge_R1_s_m_title>
97176676

> <s_rge_R1_s_m_entry_id>
16314

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.202

> <s_rge_R1_s_m_smiles>
[*]c1nc(O)cn1C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
131

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
202

> <r_rge_R1_r_sd_MW>
98.1032

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
38.05

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.0152

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
n1cn(C)cc1O

> <i_rge_R1_i_sd_canvasUID>
148

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
n1cn(C)cc1O

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
29c3bf20db1c4f2f0ec1ddb7169a5203c94ef03bb89b871b077cb63a

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-17.2899077868278

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-10.6978221922691

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.66566707995298

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0451762987134998

> <r_psp_MMGBSA_dG_Bind_Lipo>
-18.1746446442198

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
53.451900332876

> <r_psp_MMGBSA_dG_Bind_vdW>
-44.4898320643474

> <r_psp_Lig_Strain_Energy>
6.36489282601471

> <r_psp_Lig_Strain_Coulomb>
-0.103378014273304

> <r_psp_Lig_Strain_Covalent>
2.66586794806557

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0187097226501738

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.196235153113804

> <r_psp_Lig_Strain_vdW>
3.97992832268609

> <r_psp_Ligand_Energy>
-43.0954277432195

> <r_psp_Ligand_Coulomb>
-62.9612011362741

> <r_psp_Ligand_Covalent>
27.3968987003545

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.31367790782939

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-16.9749632569028

> <r_psp_Ligand_vdW>
10.7575158574324

> <r_psp_Complex_Energy>
-34155.6363762638

> <r_psp_Complex_Coulomb>
-26532.5748372715

> <r_psp_Complex_Covalent>
4420.46909160172

> <r_psp_Complex_Hbond>
-550.142781381894

> <r_psp_Complex_Lipo>
-2170.01295488953

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5170.07484328662

> <r_psp_Complex_vdW>
-4057.04751704841

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-23.6548006127923

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-10.5944441780339

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0451762987132724

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-18.1933543668652

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
53.6481354859916

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.4697603870381

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-0.691596311473113

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.03739446720967

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-4.0982262822035

> <r_i_glide_lipo>
-3.30302097002418

> <r_i_glide_hbond>
-0.0806527595305903

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-3.14104200693881

> <r_i_glide_erotb>
0.660567245058171

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1909

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,97176676
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.3400    1.7637    0.3357 C   0  0  0  0  0  0
   -2.2795    0.8564    0.2345 C   0  0  0  0  0  0
   -0.9175    1.2703    0.2182 C   0  0  0  0  0  0
   -0.6332    2.6435    0.3156 C   0  0  0  0  0  0
   -1.6868    3.5499    0.4179 C   0  0  0  0  0  0
   -3.0095    3.1159    0.4267 C   0  0  0  0  0  0
   -0.1104    0.0849    0.0980 C   0  0  0  0  0  0
   -0.9819   -1.0088    0.0699 C   0  0  0  0  0  0
   -2.2697   -0.5157    0.1323 N   0  0  0  0  0  0
   -0.6744   -2.4139   -0.1056 C   0  0  0  0  0  0
   -1.6442   -3.2612    0.2939 N   0  0  0  0  0  0
    0.4052   -2.7825   -0.5713 O   0  0  0  0  0  0
   -1.5894   -4.7224    0.2196 C   0  0  0  0  0  0
   -2.5947   -5.4128    1.1726 C   0  0  0  0  0  0
   -2.5664   -6.9518    1.0935 C   0  0  0  0  0  0
   -2.6959   -7.4633   -0.3503 C   0  0  0  0  0  0
   -1.6164   -6.8503   -1.2567 C   0  0  0  0  0  0
   -1.6238   -5.3092   -1.2171 C   0  0  0  0  0  0
   -4.3708    1.4414    0.3459 H   0  0  0  0  0  0
    0.3874    2.9964    0.3131 H   0  0  0  0  0  0
   -1.4741    4.6064    0.4928 H   0  0  0  0  0  0
   -3.8010    3.8466    0.5079 H   0  0  0  0  0  0
   -3.0748   -1.1239    0.1022 H   0  0  0  0  0  0
   -2.5183   -2.8700    0.6116 H   0  0  0  0  0  0
   -0.6109   -5.0065    0.6160 H   0  0  0  0  0  0
   -2.4116   -5.1021    2.2024 H   0  0  0  0  0  0
   -3.6038   -5.0846    0.9181 H   0  0  0  0  0  0
   -1.6328   -7.3175    1.5240 H   0  0  0  0  0  0
   -3.3658   -7.3683    1.7076 H   0  0  0  0  0  0
   -2.6213   -8.5514   -0.3670 H   0  0  0  0  0  0
   -3.6853   -7.2185   -0.7397 H   0  0  0  0  0  0
   -0.6354   -7.2135   -0.9464 H   0  0  0  0  0  0
   -1.7544   -7.1949   -2.2824 H   0  0  0  0  0  0
   -2.5317   -4.9653   -1.7150 H   0  0  0  0  0  0
   -0.7827   -4.9364   -1.8030 H   0  0  0  0  0  0
    2.1293   -1.0401    2.0609 O   0  5  0  0  0  0
    2.2931   -0.4611    0.9430 C   0  0  0  0  0  0
    1.3557    0.0608    0.0415 C   0  0  0  0  0  0
    2.0807    0.6035   -1.0241 N   0  3  0  0  0  0
    3.4258    0.4047   -0.7820 C   0  0  0  0  0  0
    3.5518   -0.2395    0.4245 N   0  0  0  0  0  0
    1.5339    1.2165   -2.2251 C   0  0  0  0  0  0
    4.2386    0.6986   -1.4301 H   0  0  0  0  0  0
    2.2832    1.2222   -3.0175 H   0  0  0  0  0  0
    1.2529    2.2459   -2.0039 H   0  0  0  0  0  0
    0.6574    0.6612   -2.5609 H   0  0  0  0  0  0
    4.4176   -0.5166    0.8628 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 38  2  0  0  0
 37 41  1  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 39 42  1  0  0  0
 40 43  1  0  0  0
 40 41  1  0  0  0
 41 47  1  0  0  0
 42 44  1  0  0  0
 42 45  1  0  0  0
 42 46  1  0  0  0
M  CHG  2  36  -1  39   1
M  END
> <s_m_entry_id>
8070

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34135.2128405942

> <r_psp_Prime_Solv_GB>
-5160.65465042013

> <r_psp_Prime_Coulomb>
-26518.4990278181

> <r_psp_Prime_vdW>
-4061.7447732408

> <r_psp_Prime_Covalent>
4423.46694241408

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2171.193136001

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.335661540695

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.8310043246

> <r_psp_Prime_Bond_SGB>
49990.3635241055

> <r_psp_Prime_Angle_Covalent>
2226.61373672582

> <r_psp_Prime_Angle_SGB>
-21661.9971525997

> <r_psp_Prime_Torsion_Covalent>
1729.02220136366

> <r_psp_Prime_NB14_LJ>
4238.34414604032

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25558.4304784903

> <r_psp_Prime_NB14_SGB>
-15627.5309183223

> <r_psp_Prime_NBShort_LJ>
-7884.76650639093

> <r_psp_Prime_NBShort_Lipo>
-2171.193136001

> <r_psp_Prime_NBShort_Elec>
-53079.9529128357

> <r_psp_Prime_NBShort_SGB>
18039.9397645578

> <r_psp_Prime_NBLong_LJ>
-415.32241289019

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1003.02340652729

> <r_psp_Prime_NBLong_SGB>
-1144.40850434913

> <r_psp_Prime_Self_SGB>
-34757.0213638123

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
994

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKGMzW09IXSlbbitdKFtDSDNdKVtjSF1bbkhdMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
1.47085473932387e-006

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
2

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
33.277847

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,97176676-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
476

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.31026471834461

> <r_i_glide_ligand_efficiency>
-0.332410588733784

> <r_i_glide_ligand_efficiency_sa>
-0.971974456784478

> <r_i_glide_ligand_efficiency_ln>
-1.9697817767851

> <r_i_glide_gscore>
-8.31026471834461

> <r_i_glide_evdw>
-40.184139251709

> <r_i_glide_ecoul>
-1.49157154560089

> <r_i_glide_energy>
-41.6757107973099

> <r_i_glide_einternal>
1.68456017971039

> <r_i_glide_emodel>
-58.0470250421785

> <i_i_glide_confnum>
10

> <i_i_glide_posenum>
272

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
97176676

> <s_rge_R1_s_m_title>
97176676

> <s_rge_R1_s_m_entry_id>
16313

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.202

> <s_rge_R1_s_m_smiles>
[*]c1c(O)ncn1C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
131

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
202

> <r_rge_R1_r_sd_MW>
98.1032

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
38.05

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.0152

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
n1cn(C)cc1O

> <i_rge_R1_i_sd_canvasUID>
148

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
n1cn(C)cc1O

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
fc6a26a1cb9b52bf98278c09b56a6225beefdf8e1310a02a10220da4

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-30.6790229224134

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-28.6304125956449

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.50693464978031

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.238056457514176

> <r_psp_MMGBSA_dG_Bind_Lipo>
-19.4641943226475

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
62.4334146960618

> <r_psp_MMGBSA_dG_Bind_vdW>
-48.2867088923563

> <r_psp_Lig_Strain_Energy>
5.33894537161305

> <r_psp_Lig_Strain_Coulomb>
0.904566709888812

> <r_psp_Lig_Strain_Covalent>
3.50713551789292

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0490059887532506

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.898876125551368

> <r_psp_Lig_Strain_vdW>
1.77711328062941

> <r_psp_Ligand_Energy>
-9.28277693802642

> <r_psp_Ligand_Coulomb>
-30.9528012794815

> <r_psp_Ligand_Covalent>
29.55348194289

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.20430934087458

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-16.5362847536046

> <r_psp_Ligand_vdW>
9.8571364930443

> <r_psp_Complex_Energy>
-34135.2128405942

> <r_psp_Complex_Coulomb>
-26518.4990278181

> <r_psp_Complex_Covalent>
4423.46694241408

> <r_psp_Complex_Hbond>
-550.335661540695

> <r_psp_Complex_Lipo>
-2171.193136001

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5160.65465042013

> <r_psp_Complex_vdW>
-4061.7447732408

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-36.0179682939706

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-29.5349793055721

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.238056457513949

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-19.5132003113958

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
63.3322908216151

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.0638221729901

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.22716091689654

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.84074137534481

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-7.27184780873987

> <r_i_glide_lipo>
-3.90510796581534

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.83278130316185

> <r_i_glide_erotb>
0.660567245058171

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1377

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,97176676
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.3791    1.4086    0.0491 C   0  0  0  0  0  0
   -2.2430    0.5927    0.0124 C   0  0  0  0  0  0
   -0.9245    1.1245   -0.0710 C   0  0  0  0  0  0
   -0.7620    2.5200   -0.1031 C   0  0  0  0  0  0
   -1.8919    3.3347   -0.0634 C   0  0  0  0  0  0
   -3.1702    2.7875    0.0089 C   0  0  0  0  0  0
   -0.0235    0.0026   -0.1071 C   0  0  0  0  0  0
   -0.7882   -1.1608   -0.0000 C   0  0  0  0  0  0
   -2.1114   -0.7787    0.0459 N   0  0  0  0  0  0
   -0.3898   -2.5506   -0.0019 C   0  0  0  0  0  0
    0.9399   -2.7543    0.0519 N   0  0  0  0  0  0
   -1.2225   -3.4593   -0.0404 O   0  0  0  0  0  0
    1.6176   -4.0509    0.0288 C   0  0  0  0  0  0
    1.5157   -4.8169   -1.3175 C   0  0  0  0  0  0
    2.2906   -6.1492   -1.3332 C   0  0  0  0  0  0
    3.7452   -5.9852   -0.8646 C   0  0  0  0  0  0
    3.8133   -5.3268    0.5228 C   0  0  0  0  0  0
    3.0677   -3.9786    0.5659 C   0  0  0  0  0  0
   -4.3767    0.9986    0.1088 H   0  0  0  0  0  0
    0.2230    2.9596   -0.1624 H   0  0  0  0  0  0
   -1.7748    4.4083   -0.0897 H   0  0  0  0  0  0
   -4.0232    3.4498    0.0373 H   0  0  0  0  0  0
   -2.8567   -1.4579    0.1038 H   0  0  0  0  0  0
    1.5403   -1.9429    0.0071 H   0  0  0  0  0  0
    1.0953   -4.6793    0.7549 H   0  0  0  0  0  0
    0.4724   -5.0110   -1.5693 H   0  0  0  0  0  0
    1.9188   -4.1854   -2.1108 H   0  0  0  0  0  0
    1.7825   -6.8689   -0.6893 H   0  0  0  0  0  0
    2.2713   -6.5760   -2.3367 H   0  0  0  0  0  0
    4.2392   -6.9572   -0.8393 H   0  0  0  0  0  0
    4.2972   -5.3801   -1.5856 H   0  0  0  0  0  0
    3.3830   -6.0012    1.2648 H   0  0  0  0  0  0
    4.8547   -5.1830    0.8133 H   0  0  0  0  0  0
    3.6320   -3.2670   -0.0396 H   0  0  0  0  0  0
    3.0728   -3.5967    1.5880 H   0  0  0  0  0  0
    1.3446    0.0629   -0.1822 O   0  0  0  0  0  0
    1.9416    0.6529   -1.2673 C   0  0  0  0  0  0
    1.3632    1.1832   -2.4198 C   0  0  0  0  0  0
    2.4097    1.6231   -3.1857 N   0  0  0  0  0  0
    3.5271    1.3422   -2.4388 C   0  0  0  0  0  0
    3.2597    0.7504   -1.2985 N   0  0  0  0  0  0
    2.3475    2.2904   -4.4720 C   0  0  0  0  0  0
    0.3397    1.2806   -2.7515 H   0  0  0  0  0  0
    4.5068    1.6032   -2.8116 H   0  0  0  0  0  0
    3.1309    3.0465   -4.5361 H   0  0  0  0  0  0
    1.3711    2.7591   -4.6007 H   0  0  0  0  0  0
    2.4915    1.5521   -5.2611 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 41  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 38 43  1  0  0  0
 39 40  1  0  0  0
 39 42  1  0  0  0
 40 41  2  0  0  0
 40 44  1  0  0  0
 42 45  1  0  0  0
 42 46  1  0  0  0
 42 47  1  0  0  0
M  END
> <s_m_entry_id>
7577

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34133.2201648704

> <r_psp_Prime_Solv_GB>
-5189.58109418623

> <r_psp_Prime_Coulomb>
-26484.1719193195

> <r_psp_Prime_vdW>
-4065.53196899266

> <r_psp_Prime_Covalent>
4426.77287175461

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2174.35760863159

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.097911507424

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.637594264503

> <r_psp_Prime_Bond_SGB>
49970.649423257

> <r_psp_Prime_Angle_Covalent>
2226.70381664421

> <r_psp_Prime_Angle_SGB>
-21660.8361989396

> <r_psp_Prime_Torsion_Covalent>
1732.43146084589

> <r_psp_Prime_NB14_LJ>
4237.16100740753

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25524.0218182865

> <r_psp_Prime_NB14_SGB>
-15610.6016953109

> <r_psp_Prime_NBShort_LJ>
-7887.83439935325

> <r_psp_Prime_NBShort_Lipo>
-2174.35760863159

> <r_psp_Prime_NBShort_Elec>
-53025.5104205354

> <r_psp_Prime_NBShort_SGB>
18015.5319184092

> <r_psp_Prime_NBLong_LJ>
-414.858577046937

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.31668292933

> <r_psp_Prime_NBLong_SGB>
-1164.92194299707

> <r_psp_Prime_Self_SGB>
-34739.4025986049

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
501

> <i_lp_mmshare_version>
53156

> <s_epik_input>
bjFbY0hdbihbQ0gzXSlbY0hdYzFPYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0174

> <r_epik_Ionization_Penalty_Charging>
  0.0174

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.0173986966691839

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
32.80012

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,97176676-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
475

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.67452767463462

> <r_i_glide_ligand_efficiency>
-0.346981106985385

> <r_i_glide_ligand_efficiency_sa>
-1.0145789105614

> <r_i_glide_ligand_efficiency_ln>
-2.05612301350576

> <r_i_glide_gscore>
-8.67452767463462

> <r_i_glide_evdw>
-43.2290802001953

> <r_i_glide_ecoul>
-0.3323814868927

> <r_i_glide_energy>
-43.561461687088

> <r_i_glide_einternal>
2.33793163299561

> <r_i_glide_emodel>
-64.518635561978

> <i_i_glide_confnum>
19

> <i_i_glide_posenum>
171

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
97176676

> <s_rge_R1_s_m_title>
97176676

> <s_rge_R1_s_m_entry_id>
16312

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.202

> <s_rge_R1_s_m_smiles>
[*]Oc1cn(C)cn1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
131

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
202

> <r_rge_R1_r_sd_MW>
98.1032

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
38.05

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.0152

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
n1cn(C)cc1O

> <i_rge_R1_i_sd_canvasUID>
148

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
n1cn(C)cc1O

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
7e6d2c64e99ee3f7fe6921bb8ff51fbcdceac1ce616afe4d556bb743

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-36.2359343265562

> <r_psp_MMGBSA_dG_Bind_Coulomb>
3.51611011063869

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.64535827313011

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.000306424243149195

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.4534584800476

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
32.9970196558588

> <r_psp_MMGBSA_dG_Bind_vdW>
-53.9406574617892

> <r_psp_Lig_Strain_Energy>
3.36775851437304

> <r_psp_Lig_Strain_Coulomb>
-1.87772701389056

> <r_psp_Lig_Strain_Covalent>
3.64555914124354

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0180878435673772

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
1.12244023468966

> <r_psp_Lig_Strain_vdW>
0.459398308762969

> <r_psp_Ligand_Energy>
-1.73318981003209

> <r_psp_Ligand_Coulomb>
-28.7722154871647

> <r_psp_Ligand_Covalent>
32.7209876600724

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.37951781406719

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-16.0263334794944

> <r_psp_Ligand_vdW>
11.7238893106218

> <r_psp_Complex_Energy>
-34133.2201648704

> <r_psp_Complex_Coulomb>
-26484.1719193195

> <r_psp_Complex_Covalent>
4426.77287175461

> <r_psp_Complex_Hbond>
-550.097911507424

> <r_psp_Complex_Lipo>
-2174.35760863159

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.58109418623

> <r_psp_Complex_vdW>
-4065.53196899266

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-39.6036928408794

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
5.39383712448762

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.000306424242921821

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.4715463236098

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
31.8745794211709

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-54.4000557705567

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.44943737306225

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.17415605959337

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.58900233871856

> <r_i_glide_lipo>
-4.47122924545432

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.81769625245934

> <r_i_glide_erotb>
0.825709056322713

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
749

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   338.408

> <r_qp_dipole>
     6.882

> <r_qp_SASA>
   631.851

> <r_qp_FOSA>
   315.907

> <r_qp_FISA>
    85.121

> <r_qp_PISA>
   230.822

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1116.203

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0424274

> <r_qp_ACxDN^.5/SA>
   0.0111910

> <r_qp_glob>
   0.8235932

> <r_qp_QPpolrz>
    38.152

> <r_qp_QPlogPC16>
    11.254

> <r_qp_QPlogPoct>
    18.469

> <r_qp_QPlogPw>
    10.361

> <r_qp_QPlogPo/w>
     3.720

> <r_qp_QPlogS>
    -5.237

> <r_qp_CIQPlogS>
    -4.851

> <r_qp_QPlogHERG>
    -5.487

> <r_qp_QPPCaco>
  1544.173

> <r_qp_QPlogBB>
    -0.514

> <r_qp_QPPMDCK>
   791.239

> <r_qp_QPlogKp>
    -1.891

> <r_qp_IP(eV)>
     8.334

> <r_qp_EA(eV)>
     0.499

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.467

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    73.121

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0251936767428853

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,106287920
                    3D
 Structure written by MMmdl.
 46 49  0  0  1  0            999 V2000
   -3.3339    1.7419    0.1750 C   0  0  0  0  0  0
   -2.1906    0.9402    0.0850 C   0  0  0  0  0  0
   -2.2503   -0.4819    0.0423 C   0  0  0  0  0  0
   -3.5146   -1.0961    0.1008 C   0  0  0  0  0  0
   -4.6560   -0.3017    0.1918 C   0  0  0  0  0  0
   -4.5638    1.0865    0.2275 C   0  0  0  0  0  0
   -0.8956   -0.9719   -0.0508 C   0  0  0  0  0  0
   -0.0579    0.1538   -0.0481 C   0  0  0  0  0  0
   -0.8597    1.2748    0.0162 N   0  0  0  0  0  0
    1.3802    0.2300   -0.2088 C   0  0  0  0  0  0
    1.9449    1.3533    0.2791 N   0  0  0  0  0  0
    2.0188   -0.6802   -0.7387 O   0  0  0  0  0  0
    3.3705    1.6851    0.2372 C   0  0  0  0  0  0
    3.9362    1.9735   -1.1794 C   0  0  0  0  0  0
    5.4248    2.3745   -1.1820 C   0  0  0  0  0  0
    5.7270    3.5093   -0.1900 C   0  0  0  0  0  0
    5.2612    3.1468    1.2291 C   0  0  0  0  0  0
    3.7686    2.7650    1.2730 C   0  0  0  0  0  0
   -3.2766    2.8201    0.2046 H   0  0  0  0  0  0
   -3.6087   -2.1717    0.0789 H   0  0  0  0  0  0
   -5.6280   -0.7708    0.2369 H   0  0  0  0  0  0
   -5.4693    1.6711    0.2991 H   0  0  0  0  0  0
   -0.4727    2.2071    0.0023 H   0  0  0  0  0  0
    1.3378    2.0723    0.6436 H   0  0  0  0  0  0
    3.8983    0.7887    0.5735 H   0  0  0  0  0  0
    3.8027    1.1071   -1.8287 H   0  0  0  0  0  0
    3.3679    2.7917   -1.6248 H   0  0  0  0  0  0
    6.0319    1.5038   -0.9291 H   0  0  0  0  0  0
    5.7264    2.6710   -2.1875 H   0  0  0  0  0  0
    6.7962    3.7247   -0.1861 H   0  0  0  0  0  0
    5.2316    4.4250   -0.5164 H   0  0  0  0  0  0
    5.8585    2.3140    1.6038 H   0  0  0  0  0  0
    5.4495    3.9817    1.9052 H   0  0  0  0  0  0
    3.1888    3.6692    1.0795 H   0  0  0  0  0  0
    3.5114    2.4342    2.2806 H   0  0  0  0  0  0
   -0.5131   -2.4166   -0.1227 C   0  0  0  0  0  0
   -1.1715   -3.2700   -1.0140 C   0  0  0  0  0  0
   -0.8398   -4.6215   -1.0631 C   0  0  0  0  0  0
    0.1455   -5.1211   -0.2146 C   0  0  0  0  0  0
    0.7989   -4.2820    0.6849 C   0  0  0  0  0  0
    0.4656   -2.9311    0.7343 C   0  0  0  0  0  0
   -1.9357   -2.8876   -1.6749 H   0  0  0  0  0  0
   -1.3449   -5.2789   -1.7552 H   0  0  0  0  0  0
    0.4027   -6.1693   -0.2521 H   0  0  0  0  0  0
    1.5584   -4.6772    1.3433 H   0  0  0  0  0  0
    0.9690   -2.2860    1.4397 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 41  1  0  0  0
 36 37  2  0  0  0
 37 38  1  0  0  0
 37 42  1  0  0  0
 38 39  2  0  0  0
 38 43  1  0  0  0
 39 40  1  0  0  0
 39 44  1  0  0  0
 40 41  2  0  0  0
 40 45  1  0  0  0
 41 46  1  0  0  0
M  END
> <s_m_entry_id>
8008

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34106.3126496513

> <r_psp_Prime_Solv_GB>
-5195.68773076985

> <r_psp_Prime_Coulomb>
-26468.6029503434

> <r_psp_Prime_vdW>
-4031.8391742791

> <r_psp_Prime_Covalent>
4420.53637827373

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2181.38407016581

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.09835788288

> <r_psp_Prime_Packing>
-58.8288529236127

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.282076160281

> <r_psp_Prime_Bond_SGB>
49970.9143963918

> <r_psp_Prime_Angle_Covalent>
2225.18949115048

> <r_psp_Prime_Angle_SGB>
-21654.1168406657

> <r_psp_Prime_Torsion_Covalent>
1728.06481096296

> <r_psp_Prime_NB14_LJ>
4246.36804985765

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25571.6122500817

> <r_psp_Prime_NB14_SGB>
-15626.6515392456

> <r_psp_Prime_NBShort_LJ>
-7862.96775714767

> <r_psp_Prime_NBShort_Lipo>
-2181.38407016581

> <r_psp_Prime_NBShort_Elec>
-53055.9015321469

> <r_psp_Prime_NBShort_SGB>
18023.4901363559

> <r_psp_Prime_NBLong_LJ>
-415.239466989084

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1015.68633172173

> <r_psp_Prime_NBLong_SGB>
-1169.11222410508

> <r_psp_Prime_Self_SGB>
-34740.2116595012

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
932

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1bY0hdYzEtYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
40.138224

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,106287920-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1520

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.33071670420405

> <r_i_glide_ligand_efficiency>
-0.347113196008502

> <r_i_glide_ligand_efficiency_sa>
-1.00124771452191

> <r_i_glide_ligand_efficiency_ln>
-1.99392277899643

> <r_i_glide_gscore>
-8.33071670420405

> <r_i_glide_evdw>
-31.0504035949707

> <r_i_glide_ecoul>
-0.226635903120041

> <r_i_glide_energy>
-31.2770394980907

> <r_i_glide_einternal>
4.91342067718506

> <r_i_glide_emodel>
-35.1886440734397

> <i_i_glide_confnum>
50

> <i_i_glide_posenum>
180

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
106287920

> <s_rge_R1_s_m_title>
106287920

> <s_rge_R1_s_m_entry_id>
17242

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.645

> <s_rge_R1_s_m_smiles>
[*]c1ccccc1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
517

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
645

> <r_rge_R1_r_sd_MW>
78.1118

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
0

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.83

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
c1ccccc1

> <i_rge_R1_i_sd_canvasUID>
586

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
c1ccccc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
88d9e9cdeeedde77976ebdf6794de7a06bcdc95d8062710d41654b8d

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-35.8785179597253

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.00037186182453

> <r_psp_MMGBSA_dG_Bind_Covalent>
7.71636487455089

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.000752799698602757

> <r_psp_MMGBSA_dG_Bind_Lipo>
-29.3591889246527

> <r_psp_MMGBSA_dG_Bind_Packing>
-2.98421049640383

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
20.4924976538614

> <r_psp_MMGBSA_dG_Bind_vdW>
-27.7428564054644

> <r_psp_Lig_Strain_Energy>
10.731504275961

> <r_psp_Lig_Strain_Coulomb>
-0.469091522207712

> <r_psp_Lig_Strain_Covalent>
7.71656574266284

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.13462193946594

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.257393257267978

> <r_psp_Lig_Strain_vdW>
3.36125873770385

> <r_psp_Ligand_Energy>
24.8169090422163

> <r_psp_Ligand_Coulomb>
-5.68676453860514

> <r_psp_Ligand_Covalent>
22.4134875777675

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.5002489036746

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.62844806112389

> <r_psp_Ligand_vdW>
19.2188829678524

> <r_psp_Complex_Energy>
-34106.3126496513

> <r_psp_Complex_Coulomb>
-26468.6029503434

> <r_psp_Complex_Covalent>
4420.53637827373

> <r_psp_Complex_Hbond>
-550.09835788288

> <r_psp_Complex_Lipo>
-2181.38407016581

> <r_psp_Complex_Packing>
-58.8288529236127

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5195.68773076985

> <r_psp_Complex_vdW>
-4031.8391742791

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-46.6100222356326

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.5312803396555

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.000752799698375384

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-29.2245669851818

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-2.98421049640388

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
20.2351043965955

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-31.1041151431727

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.49493824832189

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.24240737248283

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.58737570567332

> <r_i_glide_lipo>
-5.00838657067269

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.47139824823268

> <r_i_glide_erotb>
0.735583679917874

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1347

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   318.418

> <r_qp_dipole>
     6.316

> <r_qp_SASA>
   633.736

> <r_qp_FOSA>
   239.662

> <r_qp_FISA>
    46.725

> <r_qp_PISA>
   347.349

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1092.800

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0365000

> <r_qp_ACxDN^.5/SA>
   0.0055789

> <r_qp_glob>
   0.8096244

> <r_qp_QPpolrz>
    39.613

> <r_qp_QPlogPC16>
    11.572

> <r_qp_QPlogPoct>
    17.555

> <r_qp_QPlogPw>
     8.875

> <r_qp_QPlogPo/w>
     4.938

> <r_qp_QPlogS>
    -6.346

> <r_qp_CIQPlogS>
    -5.406

> <r_qp_QPlogHERG>
    -6.269

> <r_qp_QPPCaco>
  3571.139

> <r_qp_QPlogBB>
    -0.032

> <r_qp_QPPMDCK>
  1958.252

> <r_qp_QPlogKp>
    -0.965

> <r_qp_IP(eV)>
     8.298

> <r_qp_EA(eV)>
     0.498

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.909

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    47.168

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0155458490633132

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,106520066
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.2535   -1.7635    0.3388 C   0  0  0  0  0  0
   -2.2040   -0.8427    0.2442 C   0  0  0  0  0  0
   -0.8415   -1.2485    0.1611 C   0  0  0  0  0  0
   -0.5421   -2.6214    0.1736 C   0  0  0  0  0  0
   -1.5868   -3.5391    0.2671 C   0  0  0  0  0  0
   -2.9111   -3.1161    0.3486 C   0  0  0  0  0  0
   -0.0684   -0.0423    0.0808 C   0  0  0  0  0  0
   -0.9318    1.0557    0.1083 C   0  0  0  0  0  0
   -2.2096    0.5369    0.2017 N   0  0  0  0  0  0
   -0.6390    2.4701   -0.0211 C   0  0  0  0  0  0
   -1.6489    3.2966    0.3194 N   0  0  0  0  0  0
    0.4646    2.8642   -0.4010 O   0  0  0  0  0  0
   -1.6105    4.7598    0.2687 C   0  0  0  0  0  0
   -1.5512    5.3659   -1.1593 C   0  0  0  0  0  0
   -1.5583    6.9074   -1.1772 C   0  0  0  0  0  0
   -2.7068    7.4959   -0.3421 C   0  0  0  0  0  0
   -2.6744    6.9655    1.1002 C   0  0  0  0  0  0
   -2.6899    5.4251    1.1566 C   0  0  0  0  0  0
   -4.2858   -1.4511    0.4005 H   0  0  0  0  0  0
    0.4801   -2.9650    0.1129 H   0  0  0  0  0  0
   -1.3655   -4.5964    0.2774 H   0  0  0  0  0  0
   -3.6950   -3.8561    0.4203 H   0  0  0  0  0  0
   -3.0237    1.1335    0.2228 H   0  0  0  0  0  0
   -2.5413    2.8895    0.5558 H   0  0  0  0  0  0
   -0.6667    5.0512    0.7374 H   0  0  0  0  0  0
   -0.6671    5.0101   -1.6900 H   0  0  0  0  0  0
   -2.4180    5.0197   -1.7244 H   0  0  0  0  0  0
   -0.6064    7.2764   -0.7918 H   0  0  0  0  0  0
   -1.6265    7.2651   -2.2054 H   0  0  0  0  0  0
   -2.6435    8.5849   -0.3390 H   0  0  0  0  0  0
   -3.6628    7.2462   -0.8046 H   0  0  0  0  0  0
   -1.7777    7.3351    1.6004 H   0  0  0  0  0  0
   -3.5202    7.3653    1.6610 H   0  0  0  0  0  0
   -3.6747    5.0896    0.8267 H   0  0  0  0  0  0
   -2.5766    5.1025    2.1929 H   0  0  0  0  0  0
    1.5129   -1.0368   -2.4267 C   0  0  0  0  0  0
    2.0382   -0.4385   -1.1403 C   0  0  0  0  0  0
    3.3671   -0.2349   -0.8338 N   0  0  0  0  0  0
    3.4712    0.3212    0.4249 C   0  0  0  0  0  0
    4.5849    0.6142    0.9514 O   0  5  0  0  0  0
    2.1839    0.4600    0.9198 C   0  0  0  0  0  0
    1.3014   -0.0134   -0.0442 N   0  3  0  0  0  0
    2.2106   -0.9012   -3.2533 H   0  0  0  0  0  0
    0.5696   -0.5821   -2.7302 H   0  0  0  0  0  0
    1.3373   -2.1078   -2.3253 H   0  0  0  0  0  0
    1.8174    0.8485    1.8586 H   0  0  0  0  0  0
    4.1486   -0.4509   -1.4345 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 37  1  0  0  0
 37 42  2  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 38 47  1  0  0  0
 39 41  2  0  0  0
 39 40  1  0  0  0
 41 42  1  0  0  0
 41 46  1  0  0  0
M  CHG  2  40  -1  42   1
M  END
> <s_m_entry_id>
8071

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34174.5015355562

> <r_psp_Prime_Solv_GB>
-5152.2238571515

> <r_psp_Prime_Coulomb>
-26561.357524884

> <r_psp_Prime_vdW>
-4065.4019280149

> <r_psp_Prime_Covalent>
4421.47721905659

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2170.62867590091

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.114234673889

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.940444613774

> <r_psp_Prime_Bond_SGB>
49999.3170739947

> <r_psp_Prime_Angle_Covalent>
2223.37165749384

> <r_psp_Prime_Angle_SGB>
-21680.5080526374

> <r_psp_Prime_Torsion_Covalent>
1731.16511694898

> <r_psp_Prime_NB14_LJ>
4236.91584709294

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25518.0908606459

> <r_psp_Prime_NB14_SGB>
-15609.198783319

> <r_psp_Prime_NBShort_LJ>
-7887.05725366787

> <r_psp_Prime_NBShort_Lipo>
-2170.62867590091

> <r_psp_Prime_NBShort_Elec>
-53075.1171429964

> <r_psp_Prime_NBShort_SGB>
18035.5454573897

> <r_psp_Prime_NBLong_LJ>
-415.260521439968

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
995.668757466468

> <r_psp_Prime_NBLong_SGB>
-1137.69350434218

> <r_psp_Prime_Self_SGB>
-34759.6860482374

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
995

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11jMVtuSF1jKFtPSF0pW2NIXVtuK10xLWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
2.57791331960075e-006

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
2

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
24.145381

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,106520066-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
482

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.88499389574746

> <r_i_glide_ligand_efficiency>
-0.355399755829899

> <r_i_glide_ligand_efficiency_sa>
-1.03919518908813

> <r_i_glide_ligand_efficiency_ln>
-2.1060098150732

> <r_i_glide_gscore>
-8.88499389574746

> <r_i_glide_evdw>
-38.5927619934082

> <r_i_glide_ecoul>
-1.10555958747864

> <r_i_glide_energy>
-39.6983215808868

> <r_i_glide_einternal>
1.2127777338028

> <r_i_glide_emodel>
-58.6594695252997

> <i_i_glide_confnum>
5

> <i_i_glide_posenum>
134

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
106520066

> <s_rge_R1_s_m_title>
106520066

> <s_rge_R1_s_m_entry_id>
16319

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.204

> <s_rge_R1_s_m_smiles>
[*]n1cc(O)nc1C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
132

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
204

> <r_rge_R1_r_sd_MW>
98.1032

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
48.91

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.2182

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1nc(O)c[nH]1

> <i_rge_R1_i_sd_canvasUID>
150

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1nc(O)c[nH]1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
62e89656e3082cfc1d35016575ce9bd437779c9c1e5872559351eef3

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-28.135509954147

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-39.3021645589979

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.58416377675803

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0166295907081349

> <r_psp_MMGBSA_dG_Bind_Lipo>
-19.1215071322258

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
75.5836828469555

> <r_psp_MMGBSA_dG_Bind_vdW>
-50.8630552958321

> <r_psp_Lig_Strain_Energy>
5.42212061589532

> <r_psp_Lig_Strain_Coulomb>
-1.57796482961805

> <r_psp_Lig_Strain_Covalent>
5.58436464487167

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0260404230274464

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.256946329427137

> <r_psp_Lig_Strain_vdW>
1.184814894242

> <r_psp_Ligand_Energy>
-51.1149848682538

> <r_psp_Ligand_Coulomb>
-63.1395463820332

> <r_psp_Ligand_Covalent>
25.4865294584234

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-0.982536431206295

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-21.2557596358628

> <r_psp_Ligand_vdW>
8.77632812242517

> <r_psp_Complex_Energy>
-34174.5015355562

> <r_psp_Complex_Coulomb>
-26561.357524884

> <r_psp_Complex_Covalent>
4421.47721905659

> <r_psp_Complex_Hbond>
-550.114234673889

> <r_psp_Complex_Lipo>
-2170.62867590091

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5152.2238571515

> <r_psp_Complex_vdW>
-4065.4019280149

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-33.5576305699942

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-37.7241997294186

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0166295907079075

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-19.0954667091937

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
75.3267365175298

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-52.0478701900784

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.12542039816588

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.68813059724882

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-6.66895901232787

> <r_i_glide_lipo>
-4.80274087102164

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.64734823199178

> <r_i_glide_erotb>
0.660567245058171

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
449

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,106520066
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.2963    1.6516   -0.1310 C   0  0  0  0  0  0
   -2.2358    0.7403   -0.0794 C   0  0  0  0  0  0
   -0.8768    1.1493    0.0222 C   0  0  0  0  0  0
   -0.5964    2.5260    0.0742 C   0  0  0  0  0  0
   -1.6492    3.4379    0.0227 C   0  0  0  0  0  0
   -2.9688    3.0063   -0.0780 C   0  0  0  0  0  0
   -0.0602   -0.0380    0.0516 C   0  0  0  0  0  0
   -0.9367   -1.1281   -0.0361 C   0  0  0  0  0  0
   -2.2235   -0.6332   -0.1021 N   0  0  0  0  0  0
   -0.6319   -2.5457    0.0178 C   0  0  0  0  0  0
   -1.6406   -3.3641   -0.3468 N   0  0  0  0  0  0
    0.4775   -2.9530    0.3654 O   0  0  0  0  0  0
   -1.5947   -4.8281   -0.3573 C   0  0  0  0  0  0
   -1.4947   -5.4917    1.0430 C   0  0  0  0  0  0
   -1.5001   -7.0324    0.9992 C   0  0  0  0  0  0
   -2.6715   -7.5889    0.1742 C   0  0  0  0  0  0
   -2.6785   -7.0024   -1.2467 C   0  0  0  0  0  0
   -2.6963   -5.4610   -1.2417 C   0  0  0  0  0  0
   -4.3247    1.3302   -0.2067 H   0  0  0  0  0  0
    0.4211    2.8794    0.1539 H   0  0  0  0  0  0
   -1.4382    4.4965    0.0623 H   0  0  0  0  0  0
   -3.7600    3.7409   -0.1145 H   0  0  0  0  0  0
   -3.0270   -1.2422   -0.1522 H   0  0  0  0  0  0
   -2.5384   -2.9531   -0.5541 H   0  0  0  0  0  0
   -0.6636   -5.0957   -0.8637 H   0  0  0  0  0  0
   -0.5968   -5.1564    1.5636 H   0  0  0  0  0  0
   -2.3458   -5.1700    1.6454 H   0  0  0  0  0  0
   -0.5594   -7.3836    0.5722 H   0  0  0  0  0  0
   -1.5382   -7.4312    2.0137 H   0  0  0  0  0  0
   -2.6095   -8.6769    0.1276 H   0  0  0  0  0  0
   -3.6142   -7.3579    0.6726 H   0  0  0  0  0  0
   -1.7964   -7.3516   -1.7858 H   0  0  0  0  0  0
   -3.5393   -7.3801   -1.7998 H   0  0  0  0  0  0
   -3.6718   -5.1413   -0.8716 H   0  0  0  0  0  0
   -2.6123   -5.0974   -2.2670 H   0  0  0  0  0  0
    1.4552   -0.0346    0.1670 C   0  0  0  0  0  0
    1.8809    0.0338    1.6158 C   0  0  0  0  0  0
    2.1057    1.1737    2.3591 N   0  0  0  0  0  0
    2.4142    0.8248    3.6611 C   0  0  0  0  0  0
    2.6696    1.6854    4.5544 O   0  5  0  0  0  0
    2.3674   -0.5611    3.7424 C   0  0  0  0  0  0
    2.0278   -1.0292    2.4827 N   0  3  0  0  0  0
    1.8892   -0.9134   -0.3095 H   0  0  0  0  0  0
    1.8730    0.8051   -0.3894 H   0  0  0  0  0  0
    2.0491    2.1199    2.0137 H   0  0  0  0  0  0
    2.5297   -1.2441    4.5628 H   0  0  0  0  0  0
    1.8996   -2.0003    2.2345 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 37  1  0  0  0
 37 42  2  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 38 45  1  0  0  0
 39 41  2  0  0  0
 39 40  1  0  0  0
 41 42  1  0  0  0
 41 46  1  0  0  0
 42 47  1  0  0  0
M  CHG  2  40  -1  42   1
M  END
> <s_m_entry_id>
7404

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34143.475976057

> <r_psp_Prime_Solv_GB>
-5164.23035698324

> <r_psp_Prime_Coulomb>
-26515.7714872112

> <r_psp_Prime_vdW>
-4065.1872035792

> <r_psp_Prime_Covalent>
4419.96300584219

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2171.87330371428

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.124096423653

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.422346669779

> <r_psp_Prime_Bond_SGB>
49990.4331328513

> <r_psp_Prime_Angle_Covalent>
2225.66562754098

> <r_psp_Prime_Angle_SGB>
-21666.8776945209

> <r_psp_Prime_Torsion_Covalent>
1726.87503163143

> <r_psp_Prime_NB14_LJ>
4236.27352685083

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25541.7736407116

> <r_psp_Prime_NB14_SGB>
-15620.5333476617

> <r_psp_Prime_NBShort_LJ>
-7886.28387516547

> <r_psp_Prime_NBShort_Lipo>
-2171.87330371428

> <r_psp_Prime_NBShort_Elec>
-53060.264504448

> <r_psp_Prime_NBShort_SGB>
18033.4107429178

> <r_psp_Prime_NBLong_LJ>
-415.176855264564

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1002.71937652515

> <r_psp_Prime_NBLong_SGB>
-1145.6928423994

> <r_psp_Prime_Self_SGB>
-34754.9703481703

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
328

> <i_lp_mmshare_version>
53156

> <s_epik_input>
bjFbY0hdYyhbT0hdKVtuSF1jMVtDSDJdYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0082

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0082

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
1.09117026316303e-006

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
2

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
28.892631

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,106520066-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
479

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-7.94363730018497

> <r_i_glide_ligand_efficiency>
-0.317745492007399

> <r_i_glide_ligand_efficiency_sa>
-0.92909345386993

> <r_i_glide_ligand_efficiency_ln>
-1.88288009174414

> <r_i_glide_gscore>
-7.94363730018497

> <r_i_glide_evdw>
-41.8740005493164

> <r_i_glide_ecoul>
-0.231741487979889

> <r_i_glide_energy>
-42.1057420372963

> <r_i_glide_einternal>
2.45700097084045

> <r_i_glide_emodel>
-61.2314982568538

> <i_i_glide_confnum>
41

> <i_i_glide_posenum>
87

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
106520066

> <s_rge_R1_s_m_title>
106520066

> <s_rge_R1_s_m_entry_id>
16316

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.204

> <s_rge_R1_s_m_smiles>
[*]Cc1nc(O)c[nH]1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
132

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
204

> <r_rge_R1_r_sd_MW>
98.1032

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
48.91

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.2182

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1nc(O)c[nH]1

> <i_rge_R1_i_sd_canvasUID>
150

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1nc(O)c[nH]1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
ea20eda0a61e4748f2dbc8430bf45f61a99d943a5cb8cbca75c9e382

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-29.0450884967286

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-20.1614398538441

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.36951797120582

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0264913404723757

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.2514592539073

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
59.9526500282227

> <r_psp_MMGBSA_dG_Bind_vdW>
-50.9278660478376

> <r_psp_Lig_Strain_Energy>
3.07770936747175

> <r_psp_Lig_Strain_Coulomb>
-2.38264680428879

> <r_psp_Lig_Strain_Covalent>
2.3697188393179

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0253228990090977

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.154817929853323

> <r_psp_Lig_Strain_vdW>
2.9611423015984

> <r_psp_Ligand_Energy>
-19.1798468264352

> <r_psp_Ligand_Coulomb>
-36.6942334143708

> <r_psp_Ligand_Covalent>
27.186962049579

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.09721212289568

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-17.631226648877

> <r_psp_Ligand_vdW>
9.05586331012931

> <r_psp_Complex_Energy>
-34143.475976057

> <r_psp_Complex_Coulomb>
-26515.7714872112

> <r_psp_Complex_Covalent>
4419.96300584219

> <r_psp_Complex_Hbond>
-550.124096423653

> <r_psp_Complex_Lipo>
-2171.87330371428

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5164.23035698324

> <r_psp_Complex_vdW>
-4065.1872035792

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-32.1227978641546

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-17.7787930495942

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0264913404721483

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.2261363548932

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
59.7978320983711

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-53.8890083494407

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.16180353986914

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.74270530980371

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-6.88455638478906

> <r_i_glide_lipo>
-4.09676081153681

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.54412429430807

> <r_i_glide_erotb>
0.825709056322713

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1915

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   338.408

> <r_qp_dipole>
     6.134

> <r_qp_SASA>
   645.954

> <r_qp_FOSA>
   275.744

> <r_qp_FISA>
   128.693

> <r_qp_PISA>
   241.516

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1112.943

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0338080

> <r_qp_ACxDN^.5/SA>
   0.0123848

> <r_qp_glob>
   0.8040415

> <r_qp_QPpolrz>
    37.482

> <r_qp_QPlogPC16>
    12.056

> <r_qp_QPlogPoct>
    20.607

> <r_qp_QPlogPw>
    12.487

> <r_qp_QPlogPo/w>
     3.350

> <r_qp_QPlogS>
    -5.181

> <r_qp_CIQPlogS>
    -4.970

> <r_qp_QPlogHERG>
    -5.855

> <r_qp_QPPCaco>
   596.349

> <r_qp_QPlogBB>
    -1.065

> <r_qp_QPPMDCK>
   282.939

> <r_qp_QPlogKp>
    -2.560

> <r_qp_IP(eV)>
     8.263

> <r_qp_EA(eV)>
     0.443

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.364

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    96.236

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    98.833

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00613401961948754

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,106520066
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.2838    1.6848    0.2287 C   0  0  0  0  0  0
   -2.2307    0.7692    0.1256 C   0  0  0  0  0  0
   -0.8678    1.1721    0.0419 C   0  0  0  0  0  0
   -0.5774    2.5480    0.0734 C   0  0  0  0  0  0
   -1.6229    3.4636    0.1784 C   0  0  0  0  0  0
   -2.9458    3.0377    0.2534 C   0  0  0  0  0  0
   -0.0691   -0.0246   -0.0573 C   0  0  0  0  0  0
   -0.9529   -1.1129   -0.0115 C   0  0  0  0  0  0
   -2.2331   -0.6045    0.0774 N   0  0  0  0  0  0
   -0.6765   -2.5309   -0.1425 C   0  0  0  0  0  0
   -1.6556   -3.3448    0.3030 N   0  0  0  0  0  0
    0.3854   -2.9407   -0.6134 O   0  0  0  0  0  0
   -1.6364   -4.8087    0.2685 C   0  0  0  0  0  0
   -2.6414   -5.4493    1.2567 C   0  0  0  0  0  0
   -2.6549   -6.9900    1.2157 C   0  0  0  0  0  0
   -2.8263   -7.5318   -0.2124 C   0  0  0  0  0  0
   -1.7456   -6.9733   -1.1517 C   0  0  0  0  0  0
   -1.7093   -5.4321   -1.1516 C   0  0  0  0  0  0
   -4.3146    1.3679    0.2880 H   0  0  0  0  0  0
    0.4422    2.8987    0.0173 H   0  0  0  0  0  0
   -1.4033    4.5209    0.2016 H   0  0  0  0  0  0
   -3.7311    3.7751    0.3337 H   0  0  0  0  0  0
   -3.0442   -1.2053    0.0948 H   0  0  0  0  0  0
   -2.5169   -2.9251    0.6200 H   0  0  0  0  0  0
   -0.6589   -5.1065    0.6563 H   0  0  0  0  0  0
   -2.4314   -5.1189    2.2752 H   0  0  0  0  0  0
   -3.6468   -5.1018    1.0123 H   0  0  0  0  0  0
   -1.7229   -7.3704    1.6371 H   0  0  0  0  0  0
   -3.4526   -7.3707    1.8548 H   0  0  0  0  0  0
   -2.7855   -8.6217   -0.2049 H   0  0  0  0  0  0
   -3.8147   -7.2653   -0.5904 H   0  0  0  0  0  0
   -0.7702   -7.3571   -0.8481 H   0  0  0  0  0  0
   -1.9113   -7.3395   -2.1657 H   0  0  0  0  0  0
   -2.6156   -5.0762   -1.6444 H   0  0  0  0  0  0
   -0.8679   -5.0984   -1.7602 H   0  0  0  0  0  0
    4.6791   -1.4001    0.9898 C   0  0  0  0  0  0
    3.5163   -0.6876    0.3444 C   0  0  0  0  0  0
    3.5723    0.2158   -0.6914 N   0  0  0  0  0  0
    2.2926    0.6213   -1.0216 C   0  0  0  0  0  0
    2.0849    1.4508   -1.9595 O   0  5  0  0  0  0
    1.3931   -0.0475   -0.1805 C   0  0  0  0  0  0
    2.1809   -0.8428    0.6435 N   0  3  0  0  0  0
    5.6054   -0.8323    0.8985 H   0  0  0  0  0  0
    4.8523   -2.3744    0.5322 H   0  0  0  0  0  0
    4.5112   -1.5681    2.0537 H   0  0  0  0  0  0
    4.4133    0.5332   -1.1496 H   0  0  0  0  0  0
    1.8212   -1.4605    1.3570 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 37  1  0  0  0
 37 42  2  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 38 46  1  0  0  0
 39 41  2  0  0  0
 39 40  1  0  0  0
 41 42  1  0  0  0
 42 47  1  0  0  0
M  CHG  2  40  -1  42   1
M  END
> <s_m_entry_id>
7383

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34139.5743329271

> <r_psp_Prime_Solv_GB>
-5153.31616258848

> <r_psp_Prime_Coulomb>
-26528.8003207689

> <r_psp_Prime_vdW>
-4062.77194255094

> <r_psp_Prime_Covalent>
4423.79684121056

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2172.12715158806

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.103062653739

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
469.140449337293

> <r_psp_Prime_Bond_SGB>
49975.891656412

> <r_psp_Prime_Angle_Covalent>
2225.17613685331

> <r_psp_Prime_Angle_SGB>
-21659.0849138766

> <r_psp_Prime_Torsion_Covalent>
1729.48025501996

> <r_psp_Prime_NB14_LJ>
4236.40258526621

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25541.6885306516

> <r_psp_Prime_NB14_SGB>
-15617.7722947598

> <r_psp_Prime_NBShort_LJ>
-7884.1862260836

> <r_psp_Prime_NBShort_Lipo>
-2172.12715158806

> <r_psp_Prime_NBShort_Elec>
-53067.1501141803

> <r_psp_Prime_NBShort_SGB>
18031.506924525

> <r_psp_Prime_NBLong_LJ>
-414.988301733549

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
996.66126275982

> <r_psp_Prime_NBLong_SGB>
-1138.6249091289

> <r_psp_Prime_Self_SGB>
-34745.2326257601

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
307

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKG4zKWMoW09IXSlbbkhdYzNbQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0164

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0164

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
2.21804069641886e-006

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
2

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
32.411736

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,106520066-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
481

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.51736600939864

> <r_i_glide_ligand_efficiency>
-0.340694640375945

> <r_i_glide_ligand_efficiency_sa>
-0.996197170704439

> <r_i_glide_ligand_efficiency_ln>
-2.01887098908978

> <r_i_glide_gscore>
-8.51736600939864

> <r_i_glide_evdw>
-38.0168838500977

> <r_i_glide_ecoul>
-1.18188810348511

> <r_i_glide_energy>
-39.1987719535828

> <r_i_glide_einternal>
2.38007068634033

> <r_i_glide_emodel>
-56.5796707003029

> <i_i_glide_confnum>
69

> <i_i_glide_posenum>
84

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
106520066

> <s_rge_R1_s_m_title>
106520066

> <s_rge_R1_s_m_entry_id>
16318

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.204

> <s_rge_R1_s_m_smiles>
[*]c1c(O)nc(C)[nH]1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
132

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
204

> <r_rge_R1_r_sd_MW>
98.1032

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
48.91

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.2182

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1nc(O)c[nH]1

> <i_rge_R1_i_sd_canvasUID>
150

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1nc(O)c[nH]1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
da92bd54bfe9190075be122bfaf475ec2a711ec542ee6ec66f15fea0

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-31.4728515206371

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-37.248650160549

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.94837228416782

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0054575705581783

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.4326704061132

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
71.0583032796203

> <r_psp_MMGBSA_dG_Bind_vdW>
-49.792748947104

> <r_psp_Lig_Strain_Energy>
7.61171938715682

> <r_psp_Lig_Strain_Coulomb>
-0.413514094874117

> <r_psp_Lig_Strain_Covalent>
4.94857315228043

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0875920982495635

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.725478008648849

> <r_psp_Lig_Strain_vdW>
3.71454624014976

> <r_psp_Ligand_Energy>
-12.8504406727188

> <r_psp_Ligand_Coulomb>
-32.6358566653877

> <r_psp_Ligand_Covalent>
28.4419431049871

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.16984884446262

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-17.8226855055128

> <r_psp_Ligand_vdW>
10.3360072376573

> <r_psp_Complex_Energy>
-34139.5743329271

> <r_psp_Complex_Coulomb>
-26528.8003207689

> <r_psp_Complex_Covalent>
4423.79684121056

> <r_psp_Complex_Hbond>
-550.103062653739

> <r_psp_Complex_Lipo>
-2172.12715158806

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5153.31616258848

> <r_psp_Complex_vdW>
-4062.77194255094

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-39.0845709077403

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-36.8351360657143

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00545757055795093

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.5202625043576

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
71.7837812882708

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-53.5072951872585

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.25891406082548

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.88837109123822

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-7.46000897564229

> <r_i_glide_lipo>
-4.67910952019992

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.42069632622923

> <r_i_glide_erotb>
0.660567245058171

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1045

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   338.408

> <r_qp_dipole>
     3.830

> <r_qp_SASA>
   651.926

> <r_qp_FOSA>
   336.046

> <r_qp_FISA>
   128.999

> <r_qp_PISA>
   186.881

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1118.685

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0131151

> <r_qp_ACxDN^.5/SA>
   0.0122713

> <r_qp_glob>
   0.7994143

> <r_qp_QPpolrz>
    38.474

> <r_qp_QPlogPC16>
    11.732

> <r_qp_QPlogPoct>
    20.634

> <r_qp_QPlogPw>
    12.574

> <r_qp_QPlogPo/w>
     3.316

> <r_qp_QPlogS>
    -5.609

> <r_qp_CIQPlogS>
    -4.970

> <r_qp_QPlogHERG>
    -5.669

> <r_qp_QPPCaco>
   592.383

> <r_qp_QPlogBB>
    -0.963

> <r_qp_QPPMDCK>
   280.906

> <r_qp_QPlogKp>
    -2.951

> <r_qp_IP(eV)>
     7.900

> <r_qp_EA(eV)>
     0.373

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.461

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    95.987

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    95.115

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000933699457707162

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,106520066
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.4821    1.3741    0.0711 C   0  0  0  0  0  0
   -2.3263    0.5865    0.0243 C   0  0  0  0  0  0
   -1.0198    1.1511   -0.0305 C   0  0  0  0  0  0
   -0.8908    2.5505   -0.0223 C   0  0  0  0  0  0
   -2.0402    3.3369    0.0281 C   0  0  0  0  0  0
   -3.3058    2.7580    0.0717 C   0  0  0  0  0  0
   -0.0917    0.0519   -0.0855 C   0  0  0  0  0  0
   -0.8304   -1.1312   -0.0158 C   0  0  0  0  0  0
   -2.1627   -0.7815    0.0233 N   0  0  0  0  0  0
   -0.4000   -2.5111   -0.0412 C   0  0  0  0  0  0
    0.9337   -2.6859    0.0183 N   0  0  0  0  0  0
   -1.2113   -3.4377   -0.1027 O   0  0  0  0  0  0
    1.6380   -3.9678   -0.0243 C   0  0  0  0  0  0
    1.5739   -4.7014   -1.3908 C   0  0  0  0  0  0
    2.3738   -6.0183   -1.4251 C   0  0  0  0  0  0
    3.8170   -5.8377   -0.9282 C   0  0  0  0  0  0
    3.8476   -5.2154    0.4771 C   0  0  0  0  0  0
    3.0762   -3.8826    0.5416 C   0  0  0  0  0  0
   -4.4699    0.9389    0.1098 H   0  0  0  0  0  0
    0.0837    3.0149   -0.0580 H   0  0  0  0  0  0
   -1.9482    4.4132    0.0332 H   0  0  0  0  0  0
   -4.1748    3.3985    0.1101 H   0  0  0  0  0  0
   -2.8921   -1.4795    0.0561 H   0  0  0  0  0  0
    1.5168   -1.8610   -0.0058 H   0  0  0  0  0  0
    1.1162   -4.6248    0.6763 H   0  0  0  0  0  0
    0.5387   -4.9082   -1.6657 H   0  0  0  0  0  0
    1.9789   -4.0433   -2.1613 H   0  0  0  0  0  0
    1.8693   -6.7618   -0.8062 H   0  0  0  0  0  0
    2.3786   -6.4222   -2.4384 H   0  0  0  0  0  0
    4.3303   -6.7999   -0.9206 H   0  0  0  0  0  0
    4.3679   -5.2023   -1.6233 H   0  0  0  0  0  0
    3.4162   -5.9174    1.1923 H   0  0  0  0  0  0
    4.8804   -5.0604    0.7916 H   0  0  0  0  0  0
    3.6380   -3.1449   -0.0342 H   0  0  0  0  0  0
    3.0547   -3.5282    1.5734 H   0  0  0  0  0  0
    4.8847    1.9286   -2.7421 C   0  0  0  0  0  0
    3.4894    1.5518   -2.3006 C   0  0  0  0  0  0
    3.1974    0.9138   -1.1893 N   0  0  0  0  0  0
    1.8789    0.7901   -1.1879 C   0  0  0  0  0  0
    1.2759    0.1440   -0.1384 O   0  0  0  0  0  0
    1.3098    1.3515   -2.3305 C   0  0  0  0  0  0
    2.3708    1.8438   -3.0368 N   0  0  0  0  0  0
    2.3388    2.3234   -3.9252 H   0  0  0  0  0  0
    5.6446    1.6067   -2.0291 H   0  0  0  0  0  0
    4.9920    3.0076   -2.8552 H   0  0  0  0  0  0
    5.1374    1.4766   -3.7015 H   0  0  0  0  0  0
    0.2953    1.4406   -2.6904 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 46  1  0  0  0
 37 42  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 39 40  1  0  0  0
 39 41  2  0  0  0
 41 42  1  0  0  0
 41 47  1  0  0  0
 42 43  1  0  0  0
M  END
> <s_m_entry_id>
7475

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34122.4524553371

> <r_psp_Prime_Solv_GB>
-5191.09250348801

> <r_psp_Prime_Coulomb>
-26476.391117637

> <r_psp_Prime_vdW>
-4062.67328318052

> <r_psp_Prime_Covalent>
4428.78009967136

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2174.47049125516

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.352625460159

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.067382743258

> <r_psp_Prime_Bond_SGB>
49973.3233874525

> <r_psp_Prime_Angle_Covalent>
2229.98064196963

> <r_psp_Prime_Angle_SGB>
-21655.654023356

> <r_psp_Prime_Torsion_Covalent>
1730.73207495847

> <r_psp_Prime_NB14_LJ>
4236.53522727203

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25553.1723905828

> <r_psp_Prime_NB14_SGB>
-15622.195385841

> <r_psp_Prime_NBShort_LJ>
-7884.38182927645

> <r_psp_Prime_NBShort_Lipo>
-2174.47049125516

> <r_psp_Prime_NBShort_Elec>
-53045.6875296102

> <r_psp_Prime_NBShort_SGB>
18023.4902231726

> <r_psp_Prime_NBLong_LJ>
-414.826681176096

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.12402139039

> <r_psp_Prime_NBLong_SGB>
-1166.60170173055

> <r_psp_Prime_Self_SGB>
-34743.4550031856

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
399

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE9jKFtjSF1bbkhdMyluYzNbQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0365

> <r_epik_Ionization_Penalty_Charging>
  0.0365

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.0365138683987316

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.44428

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,106520066-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
480

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.96501325136617

> <r_i_glide_ligand_efficiency>
-0.358600530054647

> <r_i_glide_ligand_efficiency_sa>
-1.04855430968727

> <r_i_glide_ligand_efficiency_ln>
-2.12497680034141

> <r_i_glide_gscore>
-8.96501325136617

> <r_i_glide_evdw>
-41.5468597412109

> <r_i_glide_ecoul>
-2.44956660270691

> <r_i_glide_energy>
-43.9964263439178

> <r_i_glide_einternal>
8.88696384429932

> <r_i_glide_emodel>
-61.5709957372606

> <i_i_glide_confnum>
43

> <i_i_glide_posenum>
68

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
106520066

> <s_rge_R1_s_m_title>
106520066

> <s_rge_R1_s_m_entry_id>
16317

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.204

> <s_rge_R1_s_m_smiles>
[*]Oc(c[nH]1)nc1C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
132

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
204

> <r_rge_R1_r_sd_MW>
98.1032

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
48.91

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.2182

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1nc(O)c[nH]1

> <i_rge_R1_i_sd_canvasUID>
150

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1nc(O)c[nH]1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
b12e5cc91949c2aff6674e94e7f5701186b46071ed4ebbda6795d15d

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-37.8434456580071

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.19078034281483

> <r_psp_MMGBSA_dG_Bind_Covalent>
9.10125301487733

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.255020376977882

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.6287688764874

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
32.4707616891028

> <r_psp_MMGBSA_dG_Bind_vdW>
-50.3408907656008

> <r_psp_Lig_Strain_Energy>
11.6393234619545

> <r_psp_Lig_Strain_Coulomb>
0.415131060455177

> <r_psp_Lig_Strain_Covalent>
9.10145388298994

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.262253039314058

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.0180671875144185

> <r_psp_Lig_Strain_vdW>
2.40305874533791

> <r_psp_Ligand_Energy>
10.6420310547423

> <r_psp_Ligand_Coulomb>
-11.284523351182

> <r_psp_Ligand_Covalent>
29.27232083507

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.31709004119396

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-17.0114848145221

> <r_psp_Ligand_vdW>
10.9828084265704

> <r_psp_Complex_Energy>
-34122.4524553371

> <r_psp_Complex_Coulomb>
-26476.391117637

> <r_psp_Complex_Covalent>
4428.78009967136

> <r_psp_Complex_Hbond>
-550.352625460159

> <r_psp_Complex_Lipo>
-2174.47049125516

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5191.09250348801

> <r_psp_Complex_vdW>
-4062.67328318052

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.4827691199098

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.60591140331235

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.255020376977654

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.3665158371682

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
32.4888288766188

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-52.7439495109429

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.51373782632028

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.27060673948043

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.9700306974997

> <r_i_glide_lipo>
-4.08451420638545

> <r_i_glide_hbond>
-0.32

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.91165185605372

> <r_i_glide_erotb>
0.825709056322713

> <r_i_glide_esite>
-0.0297782677831412

> <i_psp_ExecuteFunction_Internal_Entry_Index>
346

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   338.408

> <r_qp_dipole>
     7.288

> <r_qp_SASA>
   628.787

> <r_qp_FOSA>
   319.321

> <r_qp_FISA>
   105.629

> <r_qp_PISA>
   203.837

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1108.659

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0479089

> <r_qp_ACxDN^.5/SA>
   0.0123957

> <r_qp_glob>
   0.8238722

> <r_qp_QPpolrz>
    37.593

> <r_qp_QPlogPC16>
    11.363

> <r_qp_QPlogPoct>
    19.589

> <r_qp_QPlogPw>
    11.281

> <r_qp_QPlogPo/w>
     3.494

> <r_qp_QPlogS>
    -5.160

> <r_qp_CIQPlogS>
    -4.929

> <r_qp_QPlogHERG>
    -5.354

> <r_qp_QPPCaco>
   986.786

> <r_qp_QPlogBB>
    -0.715

> <r_qp_QPPMDCK>
   487.647

> <r_qp_QPlogKp>
    -2.364

> <r_qp_IP(eV)>
     8.332

> <r_qp_EA(eV)>
     0.501

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.446

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    84.290

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0101323829911352

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,106963900
                    3D
 Structure written by MMmdl.
 46 49  0  0  1  0            999 V2000
   -3.2713   -1.6911   -0.0646 C   0  0  0  0  0  0
   -2.2248   -0.7640   -0.0036 C   0  0  0  0  0  0
   -0.8536   -1.1511   -0.0022 C   0  0  0  0  0  0
   -0.5510   -2.5237   -0.0740 C   0  0  0  0  0  0
   -1.5905   -3.4496   -0.1380 C   0  0  0  0  0  0
   -2.9201   -3.0389   -0.1323 C   0  0  0  0  0  0
   -0.0677    0.0576    0.0691 C   0  0  0  0  0  0
   -0.9682    1.1339    0.1015 C   0  0  0  0  0  0
   -2.2435    0.6089    0.0697 N   0  0  0  0  0  0
   -0.7142    2.5498    0.2692 C   0  0  0  0  0  0
   -1.6566    3.3572   -0.2582 N   0  0  0  0  0  0
    0.2988    2.9607    0.8368 O   0  0  0  0  0  0
   -1.6427    4.8212   -0.2286 C   0  0  0  0  0  0
   -2.5458    5.4564   -1.3133 C   0  0  0  0  0  0
   -2.5561    6.9975   -1.2863 C   0  0  0  0  0  0
   -2.8603    7.5519    0.1145 C   0  0  0  0  0  0
   -1.8795    6.9943    1.1585 C   0  0  0  0  0  0
   -1.8526    5.4529    1.1736 C   0  0  0  0  0  0
   -4.3076   -1.3863   -0.0615 H   0  0  0  0  0  0
    0.4725   -2.8669   -0.0862 H   0  0  0  0  0  0
   -1.3610   -4.5039   -0.1946 H   0  0  0  0  0  0
   -3.7001   -3.7845   -0.1834 H   0  0  0  0  0  0
   -3.0619    1.1987    0.1104 H   0  0  0  0  0  0
   -2.4831    2.9333   -0.6531 H   0  0  0  0  0  0
   -0.6316    5.1171   -0.5207 H   0  0  0  0  0  0
   -2.2411    5.1166   -2.3043 H   0  0  0  0  0  0
   -3.5709    5.1138   -1.1626 H   0  0  0  0  0  0
   -1.5867    7.3709   -1.6201 H   0  0  0  0  0  0
   -3.2877    7.3754   -2.0014 H   0  0  0  0  0  0
   -2.8105    8.6414    0.1017 H   0  0  0  0  0  0
   -3.8826    7.2958    0.3970 H   0  0  0  0  0  0
   -0.8767    7.3692    0.9472 H   0  0  0  0  0  0
   -2.1393    7.3698    2.1489 H   0  0  0  0  0  0
   -2.8043    5.1041    1.5775 H   0  0  0  0  0  0
   -1.0766    5.1193    1.8636 H   0  0  0  0  0  0
    4.2269    1.7660   -1.1037 C   0  0  0  0  0  0
    3.3393    0.8151   -0.4478 N   0  0  0  0  0  0
    1.9876    1.0338   -0.6102 O   0  0  0  0  0  0
    1.3949    0.0820    0.1022 C   0  0  0  0  0  0
    2.2582   -0.7802    0.6454 C   0  0  0  0  0  0
    3.5675   -0.2925    0.2900 C   0  0  0  0  0  0
    4.6601   -0.7726    0.5869 O   0  0  0  0  0  0
    5.2753    1.5204   -0.9290 H   0  0  0  0  0  0
    4.0500    2.7734   -0.7255 H   0  0  0  0  0  0
    4.0558    1.7679   -2.1807 H   0  0  0  0  0  0
    2.0396   -1.6599    1.2317 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 40 41  1  0  0  0
 40 46  1  0  0  0
 41 42  2  0  0  0
M  END
> <s_m_entry_id>
7356

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34127.8381768449

> <r_psp_Prime_Solv_GB>
-5192.8285273213

> <r_psp_Prime_Coulomb>
-26478.3524894836

> <r_psp_Prime_vdW>
-4062.65345180324

> <r_psp_Prime_Covalent>
4424.56232934294

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2172.21231890466

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.10118468755

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.737156501968

> <r_psp_Prime_Bond_SGB>
49976.752691214

> <r_psp_Prime_Angle_Covalent>
2227.04461155577

> <r_psp_Prime_Angle_SGB>
-21660.9657056226

> <r_psp_Prime_Torsion_Covalent>
1729.7805612852

> <r_psp_Prime_NB14_LJ>
4237.73372414526

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25552.7059118616

> <r_psp_Prime_NB14_SGB>
-15620.8555911191

> <r_psp_Prime_NBShort_LJ>
-7885.17302131291

> <r_psp_Prime_NBShort_Lipo>
-2172.21231890466

> <r_psp_Prime_NBShort_Elec>
-53050.6789160023

> <r_psp_Prime_NBShort_SGB>
18019.4270853364

> <r_psp_Prime_NBLong_LJ>
-415.214154635588

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.62051465703

> <r_psp_Prime_NBLong_SGB>
-1164.42675553923

> <r_psp_Prime_Self_SGB>
-34742.7602515907

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
280

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKFtjSF1jMz1PKW9uM1tDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
1.17093979077975e-006

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
36.413562

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,106963900-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
484

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-7.85459638200185

> <r_i_glide_ligand_efficiency>
-0.314183855280074

> <r_i_glide_ligand_efficiency_sa>
-0.918679164913335

> <r_i_glide_ligand_efficiency_ln>
-1.86177472579374

> <r_i_glide_gscore>
-7.85459638200185

> <r_i_glide_evdw>
-40.7602119445801

> <r_i_glide_ecoul>
0.612768590450287

> <r_i_glide_energy>
-40.1474433541298

> <r_i_glide_einternal>
2.19444227218628

> <r_i_glide_emodel>
-55.1472065038025

> <i_i_glide_confnum>
37

> <i_i_glide_posenum>
372

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
106963900

> <s_rge_R1_s_m_title>
106963900

> <s_rge_R1_s_m_entry_id>
16321

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.205

> <s_rge_R1_s_m_smiles>
[*]c1cc(=O)n(o1)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
133

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
205

> <r_rge_R1_r_sd_MW>
99.088

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
35.14

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.0045

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cn1occc1=O

> <i_rge_R1_i_sd_canvasUID>
151

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cn1occc1=O

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
2017aeb8b9569a28d1e57645d0344ee9ea50ba3d545339afe16940bf

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-28.6155158546753

> <r_psp_MMGBSA_dG_Bind_Coulomb>
7.11934397964069

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.8461424339439

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0035796043694063

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.4185421230286

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.6084967733195

> <r_psp_MMGBSA_dG_Bind_vdW>
-49.7673773140987

> <r_psp_Lig_Strain_Energy>
7.35588020241599

> <r_psp_Lig_Strain_Coulomb>
-2.39636848331864

> <r_psp_Lig_Strain_Covalent>
5.84634330205567

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.027628017320239

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
1.1258588900603

> <r_psp_Lig_Strain_vdW>
2.80767451093891

> <r_psp_Ligand_Energy>
-3.97162025647106

> <r_psp_Ligand_Coulomb>
-26.5560195202236

> <r_psp_Ligand_Covalent>
28.3096610875834

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.26914444414957

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-14.8852437320267

> <r_psp_Ligand_vdW>
10.4291263523454

> <r_psp_Complex_Energy>
-34127.8381768449

> <r_psp_Complex_Coulomb>
-26478.3524894836

> <r_psp_Complex_Covalent>
4424.56232934294

> <r_psp_Complex_Hbond>
-550.10118468755

> <r_psp_Complex_Lipo>
-2172.21231890466

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5192.8285273213

> <r_psp_Complex_vdW>
-4062.65345180324

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-35.9713960570443

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
9.5157124629186

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00357960436917892

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.3909141057034

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
27.4826378832613

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-52.575051825042

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.14462063418701

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.71693095128052

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-6.78273479536916

> <r_i_glide_lipo>
-3.93309802739139

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.63257743509635

> <r_i_glide_erotb>
0.657174389147357

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1997

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   339.393

> <r_qp_dipole>
    11.959

> <r_qp_SASA>
   644.917

> <r_qp_FOSA>
   327.025

> <r_qp_FISA>
   114.028

> <r_qp_PISA>
   203.864

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1111.503

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.1286625

> <r_qp_ACxDN^.5/SA>
   0.0120607

> <r_qp_glob>
   0.8046407

> <r_qp_QPpolrz>
    38.991

> <r_qp_QPlogPC16>
    11.219

> <r_qp_QPlogPoct>
    20.307

> <r_qp_QPlogPw>
    11.339

> <r_qp_QPlogPo/w>
     3.253

> <r_qp_QPlogS>
    -5.635

> <r_qp_CIQPlogS>
    -4.690

> <r_qp_QPlogHERG>
    -5.665

> <r_qp_QPPCaco>
   821.437

> <r_qp_QPlogBB>
    -0.731

> <r_qp_QPPMDCK>
   399.958

> <r_qp_QPlogKp>
    -2.711

> <r_qp_IP(eV)>
     8.712

> <r_qp_EA(eV)>
     0.923

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.442

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    91.623

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00152925565998715

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,107021763
                    3D
 Structure written by MMmdl.
 42 45  0  0  1  0            999 V2000
   -3.3346    1.7495   -0.2360 C   0  0  0  0  0  0
   -2.1951    0.9467   -0.1123 C   0  0  0  0  0  0
   -2.2622   -0.4719   -0.0101 C   0  0  0  0  0  0
   -3.5290   -1.0822   -0.0440 C   0  0  0  0  0  0
   -4.6666   -0.2867   -0.1677 C   0  0  0  0  0  0
   -4.5678    1.0985   -0.2607 C   0  0  0  0  0  0
   -0.9102   -0.9607    0.1056 C   0  0  0  0  0  0
   -0.0644    0.1560    0.0512 C   0  0  0  0  0  0
   -0.8619    1.2773   -0.0585 N   0  0  0  0  0  0
    1.3770    0.2266    0.1925 C   0  0  0  0  0  0
    1.9387    1.3560   -0.2852 N   0  0  0  0  0  0
    2.0226   -0.6913    0.7004 O   0  0  0  0  0  0
    3.3650    1.6855   -0.2509 C   0  0  0  0  0  0
    3.7568    2.7787   -1.2746 C   0  0  0  0  0  0
    5.2499    3.1601   -1.2349 C   0  0  0  0  0  0
    5.7258    3.5020    0.1861 C   0  0  0  0  0  0
    5.4306    2.3524    1.1626 C   0  0  0  0  0  0
    3.9417    1.9538    1.1653 C   0  0  0  0  0  0
   -3.2719    2.8251   -0.3104 H   0  0  0  0  0  0
   -3.6264   -2.1556    0.0259 H   0  0  0  0  0  0
   -5.6406   -0.7531   -0.1914 H   0  0  0  0  0  0
   -5.4706    1.6839   -0.3545 H   0  0  0  0  0  0
   -0.4708    2.2074   -0.0866 H   0  0  0  0  0  0
    1.3278    2.0819   -0.6283 H   0  0  0  0  0  0
    3.8891    0.7931   -0.6032 H   0  0  0  0  0  0
    3.4936    2.4610   -2.2847 H   0  0  0  0  0  0
    3.1784    3.6803   -1.0660 H   0  0  0  0  0  0
    5.8440    2.3324   -1.6254 H   0  0  0  0  0  0
    5.4341    4.0041   -1.9008 H   0  0  0  0  0  0
    6.7949    3.7181    0.1783 H   0  0  0  0  0  0
    5.2322    4.4122    0.5304 H   0  0  0  0  0  0
    6.0348    1.4851    0.8918 H   0  0  0  0  0  0
    5.7397    2.6329    2.1703 H   0  0  0  0  0  0
    3.3781    2.7670    1.6254 H   0  0  0  0  0  0
    3.8108    1.0791    1.8037 H   0  0  0  0  0  0
   -1.8454   -3.3710    2.0424 O   0  5  0  0  0  0
   -0.9929   -3.3536    1.0994 C   0  0  0  0  0  0
   -0.5327   -2.3718    0.2384 C   0  0  0  0  0  0
    0.4131   -3.0789   -0.5116 C   0  0  0  0  0  0
    0.5326   -4.3445   -0.1717 N   0  0  0  0  0  0
   -0.3717   -4.5373    0.8753 O   0  0  0  0  0  0
    1.0113   -2.6629   -1.3090 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 38  2  0  0  0
 37 41  1  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 39 42  1  0  0  0
 40 41  1  0  0  0
M  CHG  1  36  -1
M  END
> <s_m_entry_id>
7242

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34064.9405578836

> <r_psp_Prime_Solv_GB>
-5008.01255079406

> <r_psp_Prime_Coulomb>
-26599.0860896055

> <r_psp_Prime_vdW>
-4060.48748482491

> <r_psp_Prime_Covalent>
4420.3774689034

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2171.38133567809

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.098031896855

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.141113662373

> <r_psp_Prime_Bond_SGB>
49986.9358147421

> <r_psp_Prime_Angle_Covalent>
2226.13218892742

> <r_psp_Prime_Angle_SGB>
-21661.4019945182

> <r_psp_Prime_Torsion_Covalent>
1726.1041663136

> <r_psp_Prime_NB14_LJ>
4236.07154375424

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25575.4423297115

> <r_psp_Prime_NB14_SGB>
-15634.9921877719

> <r_psp_Prime_NBShort_LJ>
-7881.51796360259

> <r_psp_Prime_NBShort_Lipo>
-2171.38133567809

> <r_psp_Prime_NBShort_Elec>
-53084.5831478899

> <r_psp_Prime_NBShort_SGB>
18090.5306206832

> <r_psp_Prime_NBLong_LJ>
-415.041064976564

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
910.05472857292

> <r_psp_Prime_NBLong_SGB>
-1033.19514510249

> <r_psp_Prime_Self_SGB>
-34755.8896588268

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
166

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKGMzW09IXSlbY0hdbm8zKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0011

> <r_epik_Ionization_Penalty_Charging>
  0.0011

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.00106830193379038

> <i_epik_Tot_Q>
-1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
38.739493

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,107021763-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1522

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-7.49816085989306

> <r_i_glide_ligand_efficiency>
-0.312423369162211

> <r_i_glide_ligand_efficiency_sa>
-0.901184938901711

> <r_i_glide_ligand_efficiency_ln>
-1.79465396195449

> <r_i_glide_gscore>
-7.49816085989306

> <r_i_glide_evdw>
-45.0227432250977

> <r_i_glide_ecoul>
0.792227983474731

> <r_i_glide_energy>
-44.2305152416229

> <r_i_glide_einternal>
2.17228198051453

> <r_i_glide_emodel>
-64.4821772081496

> <i_i_glide_confnum>
10

> <i_i_glide_posenum>
165

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
107021763

> <s_rge_R1_s_m_title>
107021763

> <s_rge_R1_s_m_entry_id>
17244

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.646

> <s_rge_R1_s_m_smiles>
[*]c1c(O)onc1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
518

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
646

> <r_rge_R1_r_sd_MW>
85.0614

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
3

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
46.26

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.3762

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Oc1ccno1

> <i_rge_R1_i_sd_canvasUID>
587

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Oc1ccno1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
dc1f0dabe95c303cef86f98039bb8ebfca90119a08f9b478986b74c6

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
46.5787278392963

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-147.608010484906

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.13738240492785

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.000426813674380355

> <r_psp_MMGBSA_dG_Bind_Lipo>
-19.7691490312773

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
259.726711134951

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.9077793706269

> <r_psp_Lig_Strain_Energy>
2.84160850174408

> <r_psp_Lig_Strain_Coulomb>
0.190473202301888

> <r_psp_Lig_Strain_Covalent>
2.13758327303935

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0416534053560245

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.664245513644346

> <r_psp_Lig_Strain_vdW>
1.13614413469113

> <r_psp_Ligand_Energy>
-16.2682449890472

> <r_psp_Ligand_Coulomb>
7.43773482244378

> <r_psp_Ligand_Covalent>
27.8335606770594

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.08755430933375

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-61.1874815664223

> <r_psp_Ligand_vdW>
10.7354953872057

> <r_psp_Complex_Energy>
-34064.9405578836

> <r_psp_Complex_Coulomb>
-26599.0860896055

> <r_psp_Complex_Covalent>
4420.3774689034

> <r_psp_Complex_Hbond>
-550.098031896855

> <r_psp_Complex_Lipo>
-2171.38133567809

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5008.01255079406

> <r_psp_Complex_vdW>
-4060.48748482491

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
43.7371193376021

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-147.798483687249

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.000426813674152982

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-19.8108024366284

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
260.390956648597

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.0439235053223

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
1.94078032663735

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
2.91117048995602

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
11.148426930492

> <r_i_glide_lipo>
-3.74428412848694

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.33357204453056

> <r_i_glide_erotb>
0.711998276858113

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2266

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   325.366

> <r_qp_dipole>
     7.839

> <r_qp_SASA>
   604.207

> <r_qp_FOSA>
   237.592

> <r_qp_FISA>
   154.610

> <r_qp_PISA>
   212.005

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1039.209

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0591316

> <r_qp_ACxDN^.5/SA>
   0.0114666

> <r_qp_glob>
   0.8211984

> <r_qp_QPpolrz>
    35.533

> <r_qp_QPlogPC16>
    11.088

> <r_qp_QPlogPoct>
    19.014

> <r_qp_QPlogPw>
    11.339

> <r_qp_QPlogPo/w>
     2.914

> <r_qp_QPlogS>
    -5.026

> <r_qp_CIQPlogS>
    -4.842

> <r_qp_QPlogHERG>
    -5.436

> <r_qp_QPPCaco>
   338.639

> <r_qp_QPlogBB>
    -1.146

> <r_qp_QPPMDCK>
   153.480

> <r_qp_QPlogKp>
    -3.334

> <r_qp_IP(eV)>
     8.290

> <r_qp_EA(eV)>
     0.544

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.380

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    89.285

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    96.985

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0014215410189862

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,107021763
                    3D
 Structure written by MMmdl.
 42 45  0  0  1  0            999 V2000
   -3.3402    1.7462    0.1289 C   0  0  0  0  0  0
   -2.1965    0.9442    0.0448 C   0  0  0  0  0  0
   -2.2566   -0.4780    0.0047 C   0  0  0  0  0  0
   -3.5211   -1.0923    0.0606 C   0  0  0  0  0  0
   -4.6626   -0.2974    0.1475 C   0  0  0  0  0  0
   -4.5704    1.0909    0.1794 C   0  0  0  0  0  0
   -0.9026   -0.9672   -0.0850 C   0  0  0  0  0  0
   -0.0633    0.1574   -0.0836 C   0  0  0  0  0  0
   -0.8650    1.2786   -0.0209 N   0  0  0  0  0  0
    1.3735    0.2354   -0.2483 C   0  0  0  0  0  0
    1.9425    1.3385    0.2791 N   0  0  0  0  0  0
    2.0065   -0.6511   -0.8231 O   0  0  0  0  0  0
    3.3674    1.6725    0.2327 C   0  0  0  0  0  0
    3.9121    2.0286   -1.1767 C   0  0  0  0  0  0
    5.4024    2.4227   -1.1827 C   0  0  0  0  0  0
    5.7248    3.5069   -0.1423 C   0  0  0  0  0  0
    5.2773    3.0789    1.2646 C   0  0  0  0  0  0
    3.7837    2.7009    1.3121 C   0  0  0  0  0  0
   -3.2830    2.8245    0.1552 H   0  0  0  0  0  0
   -3.6141   -2.1679    0.0392 H   0  0  0  0  0  0
   -5.6346   -0.7664    0.1907 H   0  0  0  0  0  0
   -5.4760    1.6760    0.2457 H   0  0  0  0  0  0
   -0.4775    2.2107   -0.0358 H   0  0  0  0  0  0
    1.3392    2.0352    0.6900 H   0  0  0  0  0  0
    3.8987    0.7602    0.5165 H   0  0  0  0  0  0
    3.7633    1.1961   -1.8654 H   0  0  0  0  0  0
    3.3408    2.8702   -1.5715 H   0  0  0  0  0  0
    6.0087    1.5381   -0.9814 H   0  0  0  0  0  0
    5.6904    2.7662   -2.1770 H   0  0  0  0  0  0
    6.7950    3.7172   -0.1446 H   0  0  0  0  0  0
    5.2294    4.4389   -0.4181 H   0  0  0  0  0  0
    5.8752    2.2264    1.5906 H   0  0  0  0  0  0
    5.4795    3.8793    1.9772 H   0  0  0  0  0  0
    3.2042    3.6144    1.1702 H   0  0  0  0  0  0
    3.5403    2.3231    2.3063 H   0  0  0  0  0  0
   -0.5653   -5.7130   -1.0094 O   0  5  0  0  0  0
   -0.4660   -4.5083   -0.6244 C   0  0  0  0  0  0
   -1.1655   -3.3653   -0.9198 C   0  0  0  0  0  0
   -0.5377   -2.3834   -0.1486 C   0  0  0  0  0  0
    0.4546   -2.8833    0.5660 N   0  0  0  0  0  0
    0.5174   -4.2493    0.2686 O   0  0  0  0  0  0
   -2.0016   -3.2521   -1.5934 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 38  2  0  0  0
 37 41  1  0  0  0
 38 39  1  0  0  0
 38 42  1  0  0  0
 39 40  2  0  0  0
 40 41  1  0  0  0
M  CHG  1  36  -1
M  END
> <s_m_entry_id>
7252

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34113.1521516052

> <r_psp_Prime_Solv_GB>
-5010.22930675743

> <r_psp_Prime_Coulomb>
-26646.6445942844

> <r_psp_Prime_vdW>
-4060.04126628749

> <r_psp_Prime_Covalent>
4420.44181929251

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2170.22860825549

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.197661325388

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.347998695869

> <r_psp_Prime_Bond_SGB>
49993.873303613

> <r_psp_Prime_Angle_Covalent>
2225.4156236352

> <r_psp_Prime_Angle_SGB>
-21676.321361238

> <r_psp_Prime_Torsion_Covalent>
1727.67819696144

> <r_psp_Prime_NB14_LJ>
4236.57815850167

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25537.5407161163

> <r_psp_Prime_NB14_SGB>
-15621.2885412095

> <r_psp_Prime_NBShort_LJ>
-7882.04370985687

> <r_psp_Prime_NBShort_Lipo>
-2170.22860825549

> <r_psp_Prime_NBShort_Elec>
-53087.2581570728

> <r_psp_Prime_NBShort_SGB>
18084.5842522675

> <r_psp_Prime_NBLong_LJ>
-414.575714932298

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
903.072846672118

> <r_psp_Prime_NBLong_SGB>
-1034.10112013815

> <r_psp_Prime_Self_SGB>
-34756.9758400522

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
176

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKG5vMylbY0hdYzNbT0hdKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0013

> <r_epik_Ionization_Penalty_Charging>
  0.0013

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.00125574706163213

> <i_epik_Tot_Q>
-1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.684946

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,107021763-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1523

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-7.9445067468075

> <r_i_glide_ligand_efficiency>
-0.331021114450312

> <r_i_glide_ligand_efficiency_sa>
-0.954830119145784

> <r_i_glide_ligand_efficiency_ln>
-1.90148501417127

> <r_i_glide_gscore>
-7.9445067468075

> <r_i_glide_evdw>
-42.8464813232422

> <r_i_glide_ecoul>
-1.26608717441559

> <r_i_glide_energy>
-44.1125684976578

> <r_i_glide_einternal>
1.79452466964722

> <r_i_glide_emodel>
-65.8554732843309

> <i_i_glide_confnum>
47

> <i_i_glide_posenum>
293

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
107021763

> <s_rge_R1_s_m_title>
107021763

> <s_rge_R1_s_m_entry_id>
17245

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.646

> <s_rge_R1_s_m_smiles>
[*]c1cc(O)on1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
518

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
646

> <r_rge_R1_r_sd_MW>
85.0614

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
3

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
46.26

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.3762

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Oc1ccno1

> <i_rge_R1_i_sd_canvasUID>
587

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Oc1ccno1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
c7b20a376e93244a28dde90f38f9193633b153aa924929df9830b29c

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
36.6106127680905

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-160.840337081467

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.52616398967166

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.100056242207529

> <r_psp_MMGBSA_dG_Bind_Lipo>
-18.8658111321088

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
261.170311368709

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.2796581344201

> <r_psp_Lig_Strain_Energy>
2.88392282127116

> <r_psp_Lig_Strain_Coulomb>
-1.95310986124091

> <r_psp_Lig_Strain_Covalent>
2.52636485778421

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.00903874752603562

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
1.30916279206129

> <r_psp_Lig_Strain_vdW>
1.01054378019263

> <r_psp_Ligand_Energy>
-54.5117236395002

> <r_psp_Ligand_Coulomb>
-26.8884432599012

> <r_psp_Ligand_Covalent>
27.5091294814311

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-0.83816478590156

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-64.8478377635479

> <r_psp_Ligand_vdW>
10.5535926884193

> <r_psp_Complex_Energy>
-34113.1521516052

> <r_psp_Complex_Coulomb>
-26646.6445942844

> <r_psp_Complex_Covalent>
4420.44181929251

> <r_psp_Complex_Hbond>
-550.197661325388

> <r_psp_Complex_Lipo>
-2170.22860825549

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5010.22930675743

> <r_psp_Complex_vdW>
-4060.04126628749

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
33.7266899468668

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-158.887227220264

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.100056242207302

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-18.8567723845777

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
259.86114857665

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.2902019146172

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
1.52544219867044

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
2.28816329800566

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
8.76259958695688

> <r_i_glide_lipo>
-4.4267421285355

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.89752575280566

> <r_i_glide_erotb>
0.711998276858113

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1913

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   325.366

> <r_qp_dipole>
     5.601

> <r_qp_SASA>
   610.075

> <r_qp_FOSA>
   237.516

> <r_qp_FISA>
   154.364

> <r_qp_PISA>
   218.194

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1043.852

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0300558

> <r_qp_ACxDN^.5/SA>
   0.0113563

> <r_qp_glob>
   0.8157200

> <r_qp_QPpolrz>
    35.778

> <r_qp_QPlogPC16>
    11.169

> <r_qp_QPlogPoct>
    18.691

> <r_qp_QPlogPw>
    11.394

> <r_qp_QPlogPo/w>
     2.948

> <r_qp_QPlogS>
    -5.126

> <r_qp_CIQPlogS>
    -4.842

> <r_qp_QPlogHERG>
    -5.554

> <r_qp_QPPCaco>
   340.457

> <r_qp_QPlogBB>
    -1.164

> <r_qp_QPPMDCK>
   154.371

> <r_qp_QPlogKp>
    -3.308

> <r_qp_IP(eV)>
     8.484

> <r_qp_EA(eV)>
     0.565

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.389

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    89.528

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    95.849

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00119923490926563

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,107021763
                    3D
 Structure written by MMmdl.
 43 46  0  0  1  0            999 V2000
   -3.3570    1.4307    0.0396 C   0  0  0  0  0  0
   -2.2228    0.6126   -0.0098 C   0  0  0  0  0  0
   -0.9016    1.1413   -0.0790 C   0  0  0  0  0  0
   -0.7364    2.5371   -0.0832 C   0  0  0  0  0  0
   -1.8645    3.3539   -0.0332 C   0  0  0  0  0  0
   -3.1445    2.8095    0.0252 C   0  0  0  0  0  0
   -0.0034    0.0161   -0.1313 C   0  0  0  0  0  0
   -0.7744   -1.1452   -0.0408 C   0  0  0  0  0  0
   -2.0964   -0.7593   -0.0010 N   0  0  0  0  0  0
   -0.3836   -2.5371   -0.0655 C   0  0  0  0  0  0
    0.9419   -2.7504    0.0346 N   0  0  0  0  0  0
   -1.2189   -3.4391   -0.1610 O   0  0  0  0  0  0
    1.6144   -4.0496   -0.0018 C   0  0  0  0  0  0
    1.5404   -4.7870   -1.3662 C   0  0  0  0  0  0
    2.3121   -6.1208   -1.3922 C   0  0  0  0  0  0
    3.7576   -5.9668   -0.8938 C   0  0  0  0  0  0
    3.7965   -5.3443    0.5111 C   0  0  0  0  0  0
    3.0510   -3.9967    0.5730 C   0  0  0  0  0  0
   -4.3557    1.0224    0.0914 H   0  0  0  0  0  0
    0.2491    2.9768   -0.1283 H   0  0  0  0  0  0
   -1.7445    4.4274   -0.0397 H   0  0  0  0  0  0
   -3.9958    3.4733    0.0642 H   0  0  0  0  0  0
   -2.8444   -1.4367    0.0403 H   0  0  0  0  0  0
    1.5474   -1.9418    0.0448 H   0  0  0  0  0  0
    1.0714   -4.6914    0.6967 H   0  0  0  0  0  0
    0.5026   -4.9736   -1.6448 H   0  0  0  0  0  0
    1.9633   -4.1408   -2.1373 H   0  0  0  0  0  0
    1.7914   -6.8500   -0.7693 H   0  0  0  0  0  0
    2.3095   -6.5302   -2.4031 H   0  0  0  0  0  0
    4.2532   -6.9382   -0.8843 H   0  0  0  0  0  0
    4.3212   -5.3423   -1.5888 H   0  0  0  0  0  0
    3.3491   -6.0368    1.2259 H   0  0  0  0  0  0
    4.8314   -5.2096    0.8283 H   0  0  0  0  0  0
    3.6315   -3.2710    0.0005 H   0  0  0  0  0  0
    3.0316   -3.6427    1.6050 H   0  0  0  0  0  0
    1.3656    0.0658   -0.1946 O   0  0  0  0  0  0
    1.9646    0.7460   -1.2217 C   0  0  0  0  0  0
    1.5208    1.3994   -2.3518 C   0  0  0  0  0  0
    2.7014    1.8416   -2.9411 C   0  0  0  0  0  0
    3.7760    1.5012   -2.2614 N   0  0  0  0  0  0
    3.3171    0.7886   -1.1495 O   0  0  0  0  0  0
    0.5068    1.5335   -2.6974 H   0  0  0  0  0  0
    2.7747    2.4048   -3.8599 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 41  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 38 42  1  0  0  0
 39 40  2  0  0  0
 39 43  1  0  0  0
 40 41  1  0  0  0
M  END
> <s_m_entry_id>
7340

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34117.4318523544

> <r_psp_Prime_Solv_GB>
-5191.10337445338

> <r_psp_Prime_Coulomb>
-26473.1743071602

> <r_psp_Prime_vdW>
-4056.78877851067

> <r_psp_Prime_Covalent>
4420.87583941021

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2170.85057455591

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.138123096876

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.883265640758

> <r_psp_Prime_Bond_SGB>
49988.7388139727

> <r_psp_Prime_Angle_Covalent>
2224.31795727743

> <r_psp_Prime_Angle_SGB>
-21661.6018937252

> <r_psp_Prime_Torsion_Covalent>
1729.67461649202

> <r_psp_Prime_NB14_LJ>
4238.23526553195

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25564.6279030522

> <r_psp_Prime_NB14_SGB>
-15630.8122512162

> <r_psp_Prime_NBShort_LJ>
-7880.32956138223

> <r_psp_Prime_NBShort_Lipo>
-2170.85057455591

> <r_psp_Prime_NBShort_Elec>
-53055.3230800374

> <r_psp_Prime_NBShort_SGB>
18031.1746569803

> <r_psp_Prime_NBLong_LJ>
-414.69448266039

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.52086982505

> <r_psp_Prime_NBLong_SGB>
-1166.86254696503

> <r_psp_Prime_Self_SGB>
-34751.7401534999

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
264

> <i_lp_mmshare_version>
53156

> <s_epik_input>
bzFuW2NIXVtjSF1jMU9jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.702692

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,107021763-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1521

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.11272941045332

> <r_i_glide_ligand_efficiency>
-0.338030392102221

> <r_i_glide_ligand_efficiency_sa>
-0.975048374487629

> <r_i_glide_ligand_efficiency_ln>
-1.94174841681676

> <r_i_glide_gscore>
-8.11272941045332

> <r_i_glide_evdw>
-44.9736175537109

> <r_i_glide_ecoul>
-1.42855966091156

> <r_i_glide_energy>
-46.4021772146225

> <r_i_glide_einternal>
3.33292603492737

> <r_i_glide_emodel>
-66.8032273701681

> <i_i_glide_confnum>
71

> <i_i_glide_posenum>
168

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
107021763

> <s_rge_R1_s_m_title>
107021763

> <s_rge_R1_s_m_entry_id>
17243

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.646

> <s_rge_R1_s_m_smiles>
[*]Oc1ccno1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
518

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
646

> <r_rge_R1_r_sd_MW>
85.0614

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
3

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
46.26

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.3762

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Oc1ccno1

> <i_rge_R1_i_sd_canvasUID>
587

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Oc1ccno1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
957fe48a2fcc18618f4ce4c9289f8e84dc0e6b72a9255711d22cb27a

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-39.859758589897

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.70002771738291

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.8208816728993

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0405180136949639

> <r_psp_MMGBSA_dG_Bind_Lipo>
-19.2724919379634

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
29.1153578621943

> <r_psp_MMGBSA_dG_Bind_vdW>
-44.7829604558628

> <r_psp_Lig_Strain_Energy>
4.26968429488528

> <r_psp_Lig_Strain_Coulomb>
0.403058798196898

> <r_psp_Lig_Strain_Covalent>
1.8210825410121

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.00900989824804399

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.171482369876699

> <r_psp_Lig_Strain_vdW>
2.22603522380105

> <r_psp_Ligand_Energy>
17.6789469693388

> <r_psp_Ligand_Coulomb>
-7.55846549979536

> <r_psp_Ligand_Covalent>
28.6484319158989

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.05345028046332

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-13.6669519529821

> <r_psp_Ligand_vdW>
11.3093827866806

> <r_psp_Complex_Energy>
-34117.4318523544

> <r_psp_Complex_Coulomb>
-26473.1743071602

> <r_psp_Complex_Covalent>
4420.87583941021

> <r_psp_Complex_Hbond>
-550.138123096876

> <r_psp_Complex_Lipo>
-2170.85057455591

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5191.10337445338

> <r_psp_Complex_vdW>
-4056.78877851067

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-44.1294428847323

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-7.10308651562082

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0405180136947365

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-19.2634820397107

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
29.2868402320728

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-47.0089956796687

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.66082327457904

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.49123491186856

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.54026927570186

> <r_i_glide_lipo>
-4.45713558686553

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.07776730218928

> <r_i_glide_erotb>
0.885138305423775

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1715

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   325.366

> <r_qp_dipole>
     3.621

> <r_qp_SASA>
   594.922

> <r_qp_FOSA>
   225.498

> <r_qp_FISA>
   122.095

> <r_qp_PISA>
   247.329

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1041.132

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0125905

> <r_qp_ACxDN^.5/SA>
   0.0106971

> <r_qp_glob>
   0.8350432

> <r_qp_QPpolrz>
    35.306

> <r_qp_QPlogPC16>
    10.923

> <r_qp_QPlogPoct>
    17.025

> <r_qp_QPlogPw>
    10.143

> <r_qp_QPlogPo/w>
     3.215

> <r_qp_QPlogS>
    -4.750

> <r_qp_CIQPlogS>
    -4.773

> <r_qp_QPlogHERG>
    -5.381

> <r_qp_QPPCaco>
   688.761

> <r_qp_QPlogBB>
    -0.845

> <r_qp_QPPMDCK>
   330.614

> <r_qp_QPlogKp>
    -2.514

> <r_qp_IP(eV)>
     8.763

> <r_qp_EA(eV)>
     0.909

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.361

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    96.568

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    84.323

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0177133819307198

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,107021846
                    3D
 Structure written by MMmdl.
 45 48  0  0  1  0            999 V2000
   -3.3390    1.7357    0.2209 C   0  0  0  0  0  0
   -2.2736    0.8308    0.1556 C   0  0  0  0  0  0
   -0.9119    1.2472    0.1598 C   0  0  0  0  0  0
   -0.6358    2.6235    0.2449 C   0  0  0  0  0  0
   -1.6939    3.5280    0.3127 C   0  0  0  0  0  0
   -3.0152    3.0902    0.2991 C   0  0  0  0  0  0
   -0.0977    0.0613    0.0724 C   0  0  0  0  0  0
   -0.9711   -1.0345    0.0428 C   0  0  0  0  0  0
   -2.2600   -0.5418    0.0745 N   0  0  0  0  0  0
   -0.6697   -2.4425   -0.1187 C   0  0  0  0  0  0
   -1.6333   -3.2814    0.3138 N   0  0  0  0  0  0
    0.3961   -2.8217   -0.6061 O   0  0  0  0  0  0
   -1.5874   -4.7436    0.2502 C   0  0  0  0  0  0
   -2.5733   -5.4220    1.2321 C   0  0  0  0  0  0
   -2.5598   -6.9619    1.1612 C   0  0  0  0  0  0
   -2.7273   -7.4799   -0.2760 C   0  0  0  0  0  0
   -1.6645   -6.8810   -1.2110 C   0  0  0  0  0  0
   -1.6590   -5.3398   -1.1813 C   0  0  0  0  0  0
   -4.3689    1.4099    0.2129 H   0  0  0  0  0  0
    0.3830    2.9813    0.2586 H   0  0  0  0  0  0
   -1.4856    4.5860    0.3768 H   0  0  0  0  0  0
   -3.8105    3.8192    0.3520 H   0  0  0  0  0  0
   -3.0638   -1.1511    0.0329 H   0  0  0  0  0  0
   -2.4973   -2.8818    0.6486 H   0  0  0  0  0  0
   -0.6012   -5.0308    0.6248 H   0  0  0  0  0  0
   -2.3626   -5.1081    2.2555 H   0  0  0  0  0  0
   -3.5862   -5.0879    1.0011 H   0  0  0  0  0  0
   -1.6199   -7.3340    1.5722 H   0  0  0  0  0  0
   -3.3487   -7.3685    1.7953 H   0  0  0  0  0  0
   -2.6626   -8.5685   -0.2889 H   0  0  0  0  0  0
   -3.7232   -7.2281   -0.6436 H   0  0  0  0  0  0
   -0.6796   -7.2503   -0.9205 H   0  0  0  0  0  0
   -1.8292   -7.2306   -2.2309 H   0  0  0  0  0  0
   -2.5754   -4.9920   -1.6607 H   0  0  0  0  0  0
   -0.8286   -4.9775   -1.7888 H   0  0  0  0  0  0
    1.7808    1.6035   -2.0586 C   0  0  0  0  0  0
    2.1819    0.7549   -0.8676 C   0  0  0  0  0  0
    3.4433    0.3470   -0.4730 C   0  0  0  0  0  0
    4.6138    0.5893   -0.9053 O   0  5  0  0  0  0
    3.3960   -0.4707    0.6030 O   0  0  0  0  0  0
    2.0501   -0.6458    0.9215 N   0  0  0  0  0  0
    1.3644    0.0534    0.0372 C   0  0  0  0  0  0
    2.4790    1.4865   -2.8876 H   0  0  0  0  0  0
    1.7483    2.6643   -1.8103 H   0  0  0  0  0  0
    0.8031    1.3208   -2.4497 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 37  1  0  0  0
 37 42  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 40 41  1  0  0  0
 41 42  2  0  0  0
M  CHG  1  39  -1
M  END
> <s_m_entry_id>
7353

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34102.8096831907

> <r_psp_Prime_Solv_GB>
-5024.33897480175

> <r_psp_Prime_Coulomb>
-26615.6519477661

> <r_psp_Prime_vdW>
-4064.94591143305

> <r_psp_Prime_Covalent>
4420.67906693254

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2172.20104601407

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.098336120649

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.122205471074

> <r_psp_Prime_Bond_SGB>
49985.6850973716

> <r_psp_Prime_Angle_Covalent>
2225.14289104788

> <r_psp_Prime_Angle_SGB>
-21665.8697775144

> <r_psp_Prime_Torsion_Covalent>
1728.41397041359

> <r_psp_Prime_NB14_LJ>
4237.49260864723

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25574.3780973328

> <r_psp_Prime_NB14_SGB>
-15632.3429877537

> <r_psp_Prime_NBShort_LJ>
-7887.21256691735

> <r_psp_Prime_NBShort_Lipo>
-2172.20104601407

> <r_psp_Prime_NBShort_Elec>
-53118.8421484068

> <r_psp_Prime_NBShort_SGB>
18099.8963704282

> <r_psp_Prime_NBLong_LJ>
-415.225953162932

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
928.812103307807

> <r_psp_Prime_NBLong_SGB>
-1058.43251316399

> <r_psp_Prime_Self_SGB>
-34753.2751641695

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
277

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11jMWMoW09IXSlvbmMxLWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0026

> <r_epik_Ionization_Penalty_Charging>
  0.0026

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.00257287791749546

> <i_epik_Tot_Q>
-1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.918346

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,107021846-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
488

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.13381969160917

> <r_i_glide_ligand_efficiency>
-0.325352787664367

> <r_i_glide_ligand_efficiency_sa>
-0.951337321286867

> <r_i_glide_ligand_efficiency_ln>
-1.92795901781804

> <r_i_glide_gscore>
-8.13381969160917

> <r_i_glide_evdw>
-40.2279281616211

> <r_i_glide_ecoul>
-0.870180368423462

> <r_i_glide_energy>
-41.0981085300446

> <r_i_glide_einternal>
2.76623368263245

> <r_i_glide_emodel>
-60.7596327900779

> <i_i_glide_confnum>
23

> <i_i_glide_posenum>
119

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
107021846

> <s_rge_R1_s_m_title>
107021846

> <s_rge_R1_s_m_entry_id>
16325

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.206

> <s_rge_R1_s_m_smiles>
Cc1c([*])noc1O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
134

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
206

> <r_rge_R1_r_sd_MW>
99.088

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
3

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
46.26

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.8624

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1c(O)onc1

> <i_rge_R1_i_sd_canvasUID>
152

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1c(O)onc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
26491861b553ef6bb5fd3ddd2a1fa3169124a464ae42612e3205dda3

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
26.9211271557142

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-151.490220342137

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.9042839050926

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.000731037468426621

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.3912573058847

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
244.619565192682

> <r_psp_MMGBSA_dG_Bind_vdW>
-51.7205132564786

> <r_psp_Lig_Strain_Energy>
4.86138517968354

> <r_psp_Lig_Strain_Coulomb>
-2.12072973533821

> <r_psp_Lig_Strain_Covalent>
5.90448477320449

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0145509887558262

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.101744110125367

> <r_psp_Lig_Strain_vdW>
0.961335042936017

> <r_psp_Ligand_Energy>
-34.4797696125888

> <r_psp_Ligand_Coulomb>
-5.2459134809946

> <r_psp_Ligand_Covalent>
24.3682572060429

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.2851563707087

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-62.4067596318428

> <r_psp_Ligand_vdW>
10.0898026649145

> <r_psp_Complex_Energy>
-34102.8096831907

> <r_psp_Complex_Coulomb>
-26615.6519477661

> <r_psp_Complex_Covalent>
4420.67906693254

> <r_psp_Complex_Hbond>
-550.098336120649

> <r_psp_Complex_Lipo>
-2172.20104601407

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5024.33897480175

> <r_psp_Complex_vdW>
-4064.94591143305

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
22.0597419760816

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-149.369490606838

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.000731037468199247

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.4058082946353

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
244.517821082558

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-52.681848299419

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
1.07684508622857

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
1.61526762934285

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
6.3811138969835

> <r_i_glide_lipo>
-4.6187063042358

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.033837350628

> <r_i_glide_erotb>
0.660647426599202

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1699

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   339.393

> <r_qp_dipole>
     5.711

> <r_qp_SASA>
   631.639

> <r_qp_FOSA>
   305.751

> <r_qp_FISA>
   148.894

> <r_qp_PISA>
   176.993

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1094.191

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0298057

> <r_qp_ACxDN^.5/SA>
   0.0109686

> <r_qp_glob>
   0.8130015

> <r_qp_QPpolrz>
    37.399

> <r_qp_QPlogPC16>
    11.333

> <r_qp_QPlogPoct>
    19.163

> <r_qp_QPlogPw>
    11.128

> <r_qp_QPlogPo/w>
     3.249

> <r_qp_QPlogS>
    -5.496

> <r_qp_CIQPlogS>
    -5.118

> <r_qp_QPlogHERG>
    -5.402

> <r_qp_QPPCaco>
   383.649

> <r_qp_QPlogBB>
    -1.119

> <r_qp_QPPMDCK>
   175.643

> <r_qp_QPlogKp>
    -3.352

> <r_qp_IP(eV)>
     8.490

> <r_qp_EA(eV)>
     0.531

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.518

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    92.218

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    96.517

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000481968371563393

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,107021846
                    3D
 Structure written by MMmdl.
 45 48  0  0  1  0            999 V2000
   -3.3112    1.6424   -0.2511 C   0  0  0  0  0  0
   -2.2701    0.7166   -0.1195 C   0  0  0  0  0  0
   -0.9015    1.1021   -0.0791 C   0  0  0  0  0  0
   -0.5897    2.4691   -0.1807 C   0  0  0  0  0  0
   -1.6226    3.3951   -0.3146 C   0  0  0  0  0  0
   -2.9530    2.9870   -0.3481 C   0  0  0  0  0  0
   -0.1097   -0.0928    0.0712 C   0  0  0  0  0  0
   -1.0095   -1.1679    0.0787 C   0  0  0  0  0  0
   -2.2870   -0.6521   -0.0059 N   0  0  0  0  0  0
   -0.7420   -2.5844    0.2277 C   0  0  0  0  0  0
   -1.7185   -3.3960   -0.2273 N   0  0  0  0  0  0
    0.3121   -2.9989    0.7100 O   0  0  0  0  0  0
   -1.6936   -4.8601   -0.2070 C   0  0  0  0  0  0
   -1.7761   -5.5010    1.2043 C   0  0  0  0  0  0
   -1.7899   -7.0423    1.1822 C   0  0  0  0  0  0
   -2.8511   -7.6045    0.2226 C   0  0  0  0  0  0
   -2.6757   -7.0381   -1.1956 C   0  0  0  0  0  0
   -2.6834   -5.4968   -1.2123 C   0  0  0  0  0  0
   -4.3473    1.3390   -0.2800 H   0  0  0  0  0  0
    0.4380    2.8020   -0.1577 H   0  0  0  0  0  0
   -1.3868    4.4464   -0.3935 H   0  0  0  0  0  0
   -3.7281    3.7320   -0.4531 H   0  0  0  0  0  0
   -3.1033   -1.2458    0.0093 H   0  0  0  0  0  0
   -2.5775   -2.9746   -0.5479 H   0  0  0  0  0  0
   -0.7098   -5.1465   -0.5883 H   0  0  0  0  0  0
   -0.9460   -5.1643    1.8266 H   0  0  0  0  0  0
   -2.6920   -5.1629    1.6914 H   0  0  0  0  0  0
   -0.8052   -7.4062    0.8842 H   0  0  0  0  0  0
   -1.9613   -7.4253    2.1889 H   0  0  0  0  0  0
   -2.7907   -8.6932    0.1985 H   0  0  0  0  0  0
   -3.8479   -7.3617    0.5942 H   0  0  0  0  0  0
   -1.7352   -7.3987   -1.6153 H   0  0  0  0  0  0
   -3.4628   -7.4198   -1.8470 H   0  0  0  0  0  0
   -3.6945   -5.1652   -0.9700 H   0  0  0  0  0  0
   -2.4707   -5.1471   -2.2238 H   0  0  0  0  0  0
    1.4096   -0.0957    0.1559 C   0  0  0  0  0  0
    2.0387    0.1569   -1.2030 C   0  0  0  0  0  0
    3.0947    0.9776   -1.5555 C   0  0  0  0  0  0
    3.8452    1.7640   -0.8976 O   0  5  0  0  0  0
    3.3571    0.9208   -2.8838 O   0  0  0  0  0  0
    2.4493    0.0234   -3.4480 N   0  0  0  0  0  0
    1.7087   -0.3988   -2.4459 C   0  0  0  0  0  0
    1.7314    0.6619    0.8714 H   0  0  0  0  0  0
    1.7993   -1.0270    0.5608 H   0  0  0  0  0  0
    0.9182   -1.1160   -2.6115 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 37  1  0  0  0
 37 42  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 40 41  1  0  0  0
 41 42  2  0  0  0
 42 45  1  0  0  0
M  CHG  1  39  -1
M  END
> <s_m_entry_id>
7351

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34099.8474916015

> <r_psp_Prime_Solv_GB>
-5026.04562588058

> <r_psp_Prime_Coulomb>
-26612.2605009746

> <r_psp_Prime_vdW>
-4062.16658838304

> <r_psp_Prime_Covalent>
4422.10681693072

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2174.94707342754

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.281985878894

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.550356000635

> <r_psp_Prime_Bond_SGB>
49982.982178931

> <r_psp_Prime_Angle_Covalent>
2227.89858616681

> <r_psp_Prime_Angle_SGB>
-21661.9353251433

> <r_psp_Prime_Torsion_Covalent>
1726.65787476327

> <r_psp_Prime_NB14_LJ>
4237.42899418806

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25568.8796348985

> <r_psp_Prime_NB14_SGB>
-15630.9364235984

> <r_psp_Prime_NBShort_LJ>
-7884.47496460642

> <r_psp_Prime_NBShort_Lipo>
-2174.94707342754

> <r_psp_Prime_NBShort_Elec>
-53094.705721631

> <r_psp_Prime_NBShort_SGB>
18088.9094940004

> <r_psp_Prime_NBLong_LJ>
-415.120617964678

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
913.565585757851

> <r_psp_Prime_NBLong_SGB>
-1051.67686285941

> <r_psp_Prime_Self_SGB>
-34753.3886872108

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
275

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFub2MoW09IXSljMVtDSDJdYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0031

> <r_epik_Ionization_Penalty_Charging>
  0.0031

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.00312380260629824

> <i_epik_Tot_Q>
-1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
40.134619

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,107021846-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
486

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-7.80440472671202

> <r_i_glide_ligand_efficiency>
-0.312176189068481

> <r_i_glide_ligand_efficiency_sa>
-0.912808713304526

> <r_i_glide_ligand_efficiency_ln>
-1.84987779936752

> <r_i_glide_gscore>
-7.80440472671202

> <r_i_glide_evdw>
-42.4139518737793

> <r_i_glide_ecoul>
-1.00258266925812

> <r_i_glide_energy>
-43.4165345430374

> <r_i_glide_einternal>
4.68179368972778

> <r_i_glide_emodel>
-62.8744375035651

> <i_i_glide_confnum>
31

> <i_i_glide_posenum>
398

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
107021846

> <s_rge_R1_s_m_title>
107021846

> <s_rge_R1_s_m_entry_id>
16323

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.206

> <s_rge_R1_s_m_smiles>
[*]Cc1c(O)onc1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
134

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
206

> <r_rge_R1_r_sd_MW>
99.088

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
3

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
46.26

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.8624

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1c(O)onc1

> <i_rge_R1_i_sd_canvasUID>
152

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1c(O)onc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
2e34c784b1b2fcdf61e54bcc85584fcb2992a1460cb2fb2aed83b78e

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
17.7432990094167

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-150.363251697549

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.71761747181517

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.184380795713082

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.7953677254031

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
238.084248551622

> <r_psp_MMGBSA_dG_Bind_vdW>
-49.7155667952588

> <r_psp_Lig_Strain_Energy>
6.08325090281255

> <r_psp_Lig_Strain_Coulomb>
1.5160432671385

> <r_psp_Lig_Strain_Covalent>
2.71781833992851

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0152419379000439

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.603938048553374

> <r_psp_Lig_Strain_vdW>
2.43808540639879

> <r_psp_Ligand_Energy>
-22.3397498771512

> <r_psp_Ligand_Coulomb>
-2.98143533409554

> <r_psp_Ligand_Covalent>
28.9826736374942

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.62707336465373

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-57.5780940696075

> <r_psp_Ligand_vdW>
10.8641792537114

> <r_psp_Complex_Energy>
-34099.8474916015

> <r_psp_Complex_Coulomb>
-26612.2605009746

> <r_psp_Complex_Covalent>
4422.10681693072

> <r_psp_Complex_Hbond>
-550.281985878894

> <r_psp_Complex_Lipo>
-2174.94707342754

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5026.04562588058

> <r_psp_Complex_vdW>
-4062.16658838304

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
11.6600481066562

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-151.879294964729

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.184380795712855

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.8106096632982

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
238.688186600178

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-52.1536522016622

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
0.709731960376666

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
1.064597940565

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
4.20569358899559

> <r_i_glide_lipo>
-4.66921802782387

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.6441520408798

> <r_i_glide_erotb>
0.825809283249003

> <r_i_glide_esite>
-0.0457589471796722

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2051

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   339.393

> <r_qp_dipole>
     5.817

> <r_qp_SASA>
   627.316

> <r_qp_FOSA>
   267.674

> <r_qp_FISA>
   156.932

> <r_qp_PISA>
   202.709

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1096.795

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0308560

> <r_qp_ACxDN^.5/SA>
   0.0110442

> <r_qp_glob>
   0.8199033

> <r_qp_QPpolrz>
    36.465

> <r_qp_QPlogPC16>
    11.600

> <r_qp_QPlogPoct>
    18.892

> <r_qp_QPlogPw>
    10.906

> <r_qp_QPlogPo/w>
     3.244

> <r_qp_QPlogS>
    -5.096

> <r_qp_CIQPlogS>
    -5.118

> <r_qp_QPlogHERG>
    -5.413

> <r_qp_QPPCaco>
   321.894

> <r_qp_QPlogBB>
    -1.294

> <r_qp_QPPMDCK>
   145.293

> <r_qp_QPlogKp>
    -3.218

> <r_qp_IP(eV)>
     8.477

> <r_qp_EA(eV)>
     0.484

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.444

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    90.823

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    98.652

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0016499472226765

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,107073313
                    3D
 Structure written by MMmdl.
 50 53  0  0  1  0            999 V2000
   -3.3298    1.5290    0.5638 C   0  0  0  0  0  0
   -2.3011    0.5915    0.4192 C   0  0  0  0  0  0
   -0.9346    0.9663    0.2876 C   0  0  0  0  0  0
   -0.6129    2.3346    0.3064 C   0  0  0  0  0  0
   -1.6340    3.2724    0.4501 C   0  0  0  0  0  0
   -2.9621    2.8745    0.5751 C   0  0  0  0  0  0
   -0.1566   -0.2403    0.1615 C   0  0  0  0  0  0
   -1.0637   -1.3062    0.2135 C   0  0  0  0  0  0
   -2.3291   -0.7816    0.3797 N   0  0  0  0  0  0
   -0.7917   -2.7290    0.2153 C   0  0  0  0  0  0
   -1.8446   -3.5103   -0.1013 N   0  0  0  0  0  0
    0.3214   -3.1711    0.5031 O   0  0  0  0  0  0
   -1.8329   -4.9730   -0.1748 C   0  0  0  0  0  0
   -3.2490   -5.5927   -0.0891 C   0  0  0  0  0  0
   -3.2597   -7.1311   -0.1857 C   0  0  0  0  0  0
   -2.4799   -7.6430   -1.4075 C   0  0  0  0  0  0
   -1.0403   -7.1044   -1.4146 C   0  0  0  0  0  0
   -0.9902   -5.5656   -1.3365 C   0  0  0  0  0  0
   -4.3639    1.2341    0.6645 H   0  0  0  0  0  0
    0.4125    2.6608    0.2125 H   0  0  0  0  0  0
   -1.3914    4.3249    0.4659 H   0  0  0  0  0  0
   -3.7277    3.6285    0.6853 H   0  0  0  0  0  0
   -3.1433   -1.3720    0.4677 H   0  0  0  0  0  0
   -2.6882   -3.0616   -0.4254 H   0  0  0  0  0  0
   -1.3395   -5.3156    0.7385 H   0  0  0  0  0  0
   -3.7391   -5.2877    0.8368 H   0  0  0  0  0  0
   -3.8541   -5.2039   -0.9099 H   0  0  0  0  0  0
   -2.8252   -7.5522    0.7224 H   0  0  0  0  0  0
   -4.2882   -7.4925   -0.2242 H   0  0  0  0  0  0
   -2.4688   -8.7336   -1.4113 H   0  0  0  0  0  0
   -2.9900   -7.3393   -2.3231 H   0  0  0  0  0  0
   -0.4933   -7.5254   -0.5693 H   0  0  0  0  0  0
   -0.5207   -7.4463   -2.3106 H   0  0  0  0  0  0
   -1.3655   -5.1689   -2.2811 H   0  0  0  0  0  0
    0.0506   -5.2500   -1.2545 H   0  0  0  0  0  0
    1.3580   -0.2750    0.0078 C   0  0  0  0  0  0
    2.0895   -0.0635    1.3212 C   0  0  0  0  0  0
    3.4405    0.2757    1.4856 C   0  0  0  0  0  0
    3.7251    0.3707    2.8378 C   0  0  0  0  0  0
    2.5836    0.0832    3.5406 N   0  0  0  0  0  0
    2.4310    0.0875    4.9839 C   0  0  0  0  0  0
    1.5951   -0.1684    2.6212 C   0  0  0  0  0  0
    1.6853   -1.2124   -0.4406 H   0  0  0  0  0  0
    1.6654    0.4858   -0.7106 H   0  0  0  0  0  0
    4.1457    0.4403    0.6843 H   0  0  0  0  0  0
    4.6411    0.6129    3.3563 H   0  0  0  0  0  0
    2.4385   -0.9415    5.3444 H   0  0  0  0  0  0
    1.4879    0.5636    5.2546 H   0  0  0  0  0  0
    3.2584    0.6273    5.4464 H   0  0  0  0  0  0
    0.6007   -0.4124    2.9657 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 42  2  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 45  1  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 41 47  1  0  0  0
 41 48  1  0  0  0
 41 49  1  0  0  0
 42 50  1  0  0  0
M  END
> <s_m_entry_id>
8042

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34134.4888818059

> <r_psp_Prime_Solv_GB>
-5188.03184219361

> <r_psp_Prime_Coulomb>
-26489.944829867

> <r_psp_Prime_vdW>
-4057.51968585768

> <r_psp_Prime_Covalent>
4423.67730828844

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.3007082319

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.116589956557

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.96747648385

> <r_psp_Prime_Bond_SGB>
49972.9620692357

> <r_psp_Prime_Angle_Covalent>
2226.71357629228

> <r_psp_Prime_Angle_SGB>
-21658.9776486987

> <r_psp_Prime_Torsion_Covalent>
1728.99625551231

> <r_psp_Prime_NB14_LJ>
4238.12351389991

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25543.8680509249

> <r_psp_Prime_NB14_SGB>
-15617.5292112502

> <r_psp_Prime_NBShort_LJ>
-7880.76262984801

> <r_psp_Prime_NBShort_Lipo>
-2176.3007082319

> <r_psp_Prime_NBShort_Elec>
-53050.332746527

> <r_psp_Prime_NBShort_SGB>
18022.0792335631

> <r_psp_Prime_NBLong_LJ>
-414.88056990958

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.51986573508

> <r_psp_Prime_NBLong_SGB>
-1164.27252633616

> <r_psp_Prime_Self_SGB>
-34742.2937587073

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
966

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11uKFtjSF0xKVtjSF1bY0hdYzFbQ0gyXWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.469365

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,107073313-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
489

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.72501686508064

> <r_i_glide_ligand_efficiency>
-0.349000674603226

> <r_i_glide_ligand_efficiency_sa>
-1.02048416209315

> <r_i_glide_ligand_efficiency_ln>
-2.06809046468041

> <r_i_glide_gscore>
-8.72501686508064

> <r_i_glide_evdw>
-38.4568023681641

> <r_i_glide_ecoul>
-0.590995371341705

> <r_i_glide_energy>
-39.0477977395058

> <r_i_glide_einternal>
7.0276665687561

> <r_i_glide_emodel>
-55.6289240302426

> <i_i_glide_confnum>
26

> <i_i_glide_posenum>
12

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
107073313

> <s_rge_R1_s_m_title>
107073313

> <s_rge_R1_s_m_entry_id>
16326

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.208

> <s_rge_R1_s_m_smiles>
[*]Cc1ccn(C)c1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
135

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
208

> <r_rge_R1_r_sd_MW>
95.1424

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
4.93

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.2512

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1ccn(C)c1

> <i_rge_R1_i_sd_canvasUID>
153

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1ccn(C)c1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
5ebfd632bdbdaeb59bd5d65209c4109669be51598e3d5c7dba0682a2

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-40.6992599712321

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.38018594755704

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.05039274915453

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0189848733764393

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.1102856177317

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.4981834519731

> <r_psp_MMGBSA_dG_Bind_vdW>
-44.7383797335997

> <r_psp_Lig_Strain_Energy>
7.42646093031097

> <r_psp_Lig_Strain_Coulomb>
-0.0205613112096792

> <r_psp_Lig_Strain_Covalent>
4.05059361726653

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0766697078443777

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.130202804994553

> <r_psp_Lig_Strain_vdW>
3.60330113709306

> <r_psp_Ligand_Energy>
1.46141889916052

> <r_psp_Ligand_Coulomb>
-26.6488299764428

> <r_psp_Ligand_Covalent>
29.2203897178716

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.66579027668462

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.9782452829932

> <r_psp_Ligand_vdW>
10.5338947174095

> <r_psp_Complex_Energy>
-34134.4888818059

> <r_psp_Complex_Coulomb>
-26489.944829867

> <r_psp_Complex_Covalent>
4423.67730828844

> <r_psp_Complex_Hbond>
-550.116589956557

> <r_psp_Complex_Lipo>
-2176.3007082319

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.03184219361

> <r_psp_Complex_vdW>
-4057.51968585768

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.1257209014875

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.35962463638862

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0189848733762119

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.0336159098824

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.6283862569699

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.341680870697

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.62797039884928

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.44195559827393

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.64694427158295

> <r_i_glide_lipo>
-5.16030251297853

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.39188647218773

> <r_i_glide_erotb>
0.838661544195077

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
660

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   335.448

> <r_qp_dipole>
     5.881

> <r_qp_SASA>
   669.911

> <r_qp_FOSA>
   358.650

> <r_qp_FISA>
    47.510

> <r_qp_PISA>
   263.751

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1169.100

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0295856

> <r_qp_ACxDN^.5/SA>
   0.0063331

> <r_qp_glob>
   0.8011534

> <r_qp_QPpolrz>
    40.584

> <r_qp_QPlogPC16>
    11.737

> <r_qp_QPlogPoct>
    17.856

> <r_qp_QPlogPw>
     8.451

> <r_qp_QPlogPo/w>
     5.122

> <r_qp_QPlogS>
    -6.520

> <r_qp_CIQPlogS>
    -5.513

> <r_qp_QPlogHERG>
    -6.007

> <r_qp_QPPCaco>
  3510.430

> <r_qp_QPlogBB>
    -0.171

> <r_qp_QPPMDCK>
  1922.294

> <r_qp_QPlogKp>
    -1.082

> <r_qp_IP(eV)>
     8.268

> <r_qp_EA(eV)>
     0.280

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.945

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    51.324

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00839054230746769

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,107073313
                    3D
 Structure written by MMmdl.
 50 53  0  0  1  0            999 V2000
   -3.2628    1.6886    0.3212 C   0  0  0  0  0  0
   -2.2141    0.7670    0.2264 C   0  0  0  0  0  0
   -0.8475    1.1633    0.1870 C   0  0  0  0  0  0
   -0.5468    2.5354    0.2468 C   0  0  0  0  0  0
   -1.5886    3.4564    0.3409 C   0  0  0  0  0  0
   -2.9159    3.0385    0.3776 C   0  0  0  0  0  0
   -0.0545   -0.0344    0.0906 C   0  0  0  0  0  0
   -0.9425   -1.1174    0.0716 C   0  0  0  0  0  0
   -2.2225   -0.6061    0.1455 N   0  0  0  0  0  0
   -0.6607   -2.5278   -0.1083 C   0  0  0  0  0  0
   -1.6521   -3.3602    0.2701 N   0  0  0  0  0  0
    0.4176   -2.9149   -0.5614 O   0  0  0  0  0  0
   -1.6295   -4.8206    0.1643 C   0  0  0  0  0  0
   -2.6481   -5.5116    1.1032 C   0  0  0  0  0  0
   -2.6626   -7.0484    0.9810 C   0  0  0  0  0  0
   -2.8082   -7.5157   -0.4761 C   0  0  0  0  0  0
   -1.7140   -6.9076   -1.3676 C   0  0  0  0  0  0
   -1.6819   -5.3690   -1.2869 C   0  0  0  0  0  0
   -4.2972    1.3791    0.3489 H   0  0  0  0  0  0
    0.4776    2.8764    0.2197 H   0  0  0  0  0  0
   -1.3635    4.5119    0.3859 H   0  0  0  0  0  0
   -3.6978    3.7801    0.4512 H   0  0  0  0  0  0
   -3.0362   -1.2031    0.1253 H   0  0  0  0  0  0
   -2.5224   -2.9559    0.5819 H   0  0  0  0  0  0
   -0.6571   -5.1382    0.5504 H   0  0  0  0  0  0
   -2.4517   -5.2359    2.1406 H   0  0  0  0  0  0
   -3.6498   -5.1503    0.8635 H   0  0  0  0  0  0
   -1.7393   -7.4524    1.3990 H   0  0  0  0  0  0
   -3.4727   -7.4598    1.5843 H   0  0  0  0  0  0
   -2.7632   -8.6043   -0.5236 H   0  0  0  0  0  0
   -3.7907   -7.2329   -0.8570 H   0  0  0  0  0  0
   -0.7425   -7.3043   -1.0684 H   0  0  0  0  0  0
   -1.8625   -7.2202   -2.4020 H   0  0  0  0  0  0
   -2.5820   -4.9893   -1.7731 H   0  0  0  0  0  0
   -0.8329   -5.0021   -1.8651 H   0  0  0  0  0  0
    1.7960    1.2441   -2.2165 C   0  0  0  0  0  0
    2.2294    0.5223   -0.9603 C   0  0  0  0  0  0
    3.5410    0.1877   -0.6033 C   0  0  0  0  0  0
    3.5131   -0.5102    0.5866 C   0  0  0  0  0  0
    2.2055   -0.6745    0.9649 N   0  0  0  0  0  0
    1.7717   -1.3298    2.1915 C   0  0  0  0  0  0
    1.4098   -0.0585    0.0140 C   0  0  0  0  0  0
    2.4993    1.0887   -3.0351 H   0  0  0  0  0  0
    1.7052    2.3185   -2.0566 H   0  0  0  0  0  0
    0.8327    0.8827   -2.5773 H   0  0  0  0  0  0
    4.4300    0.4485   -1.1586 H   0  0  0  0  0  0
    4.3119   -0.9154    1.1904 H   0  0  0  0  0  0
    0.8666   -0.8564    2.5731 H   0  0  0  0  0  0
    2.5574   -1.2687    2.9453 H   0  0  0  0  0  0
    1.5689   -2.3798    1.9812 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 42  2  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 46  1  0  0  0
 39 40  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 41 48  1  0  0  0
 41 49  1  0  0  0
 41 50  1  0  0  0
M  END
> <s_m_entry_id>
8050

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34130.5080895411

> <r_psp_Prime_Solv_GB>
-5189.96044397699

> <r_psp_Prime_Coulomb>
-26480.9239644929

> <r_psp_Prime_vdW>
-4058.62498095195

> <r_psp_Prime_Covalent>
4420.55254159216

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.19952132889

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.099186394945

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.521789964743

> <r_psp_Prime_Bond_SGB>
49978.0228189091

> <r_psp_Prime_Angle_Covalent>
2227.53416321062

> <r_psp_Prime_Angle_SGB>
-21655.4048830768

> <r_psp_Prime_Torsion_Covalent>
1724.4965884168

> <r_psp_Prime_NB14_LJ>
4237.90855760111

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25575.4311436211

> <r_psp_Prime_NB14_SGB>
-15631.8754356853

> <r_psp_Prime_NBShort_LJ>
-7881.4839795351

> <r_psp_Prime_NBShort_Lipo>
-2175.19952132889

> <r_psp_Prime_NBShort_Elec>
-53073.8559561257

> <r_psp_Prime_NBShort_SGB>
18031.6789318851

> <r_psp_Prime_NBLong_LJ>
-415.049559017964

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.50084801169

> <r_psp_Prime_NBLong_SGB>
-1165.61548637263

> <r_psp_Prime_Self_SGB>
-34746.7663896365

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
974

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11jMVtjSF1bY0hdbihbQ0gzXSljMS1jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
30.444975

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,107073313-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
493

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.82537624273343

> <r_i_glide_ligand_efficiency>
-0.353015049709337

> <r_i_glide_ligand_efficiency_sa>
-1.03222226609867

> <r_i_glide_ligand_efficiency_ln>
-2.09187864471198

> <r_i_glide_gscore>
-8.82537624273343

> <r_i_glide_evdw>
-40.6095237731934

> <r_i_glide_ecoul>
-1.2918689250946

> <r_i_glide_energy>
-41.901392698288

> <r_i_glide_einternal>
2.0005509853363

> <r_i_glide_emodel>
-59.1609898479747

> <i_i_glide_confnum>
31

> <i_i_glide_posenum>
394

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
107073313

> <s_rge_R1_s_m_title>
107073313

> <s_rge_R1_s_m_entry_id>
16330

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.208

> <s_rge_R1_s_m_smiles>
[*]c1c(C)ccn1C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
135

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
208

> <r_rge_R1_r_sd_MW>
95.1424

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
4.93

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.2512

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1ccn(C)c1

> <i_rge_R1_i_sd_canvasUID>
153

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1ccn(C)c1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
0d612f9d407ee79de8ffadf9828aff32c0ec2a3fb04689cc71f292e7

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-40.9497179730024

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-7.19327079211507

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.79788014817859

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00158131176385723

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.8696416420589

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
27.0283916384888

> <r_psp_MMGBSA_dG_Bind_vdW>
-44.711496013641

> <r_psp_Lig_Strain_Energy>
9.04191659166501

> <r_psp_Lig_Strain_Coulomb>
-0.671107595856952

> <r_psp_Lig_Strain_Covalent>
6.79808101629126

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.100401514848748

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.337364321320734

> <r_psp_Lig_Strain_vdW>
2.47717733506117

> <r_psp_Ligand_Energy>
5.69266916569643

> <r_psp_Ligand_Coulomb>
-14.8148797578231

> <r_psp_Ligand_Covalent>
23.3481356225751

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.80524734934939

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.4370552528893

> <r_psp_Ligand_vdW>
9.40171590318314

> <r_psp_Complex_Energy>
-34130.5080895411

> <r_psp_Complex_Coulomb>
-26480.9239644929

> <r_psp_Complex_Covalent>
4420.55254159216

> <r_psp_Complex_Hbond>
-550.099186394945

> <r_psp_Complex_Lipo>
-2175.19952132889

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.96044397699

> <r_psp_Complex_vdW>
-4058.62498095195

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.9916345646125

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.52216319629588

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00158131176362986

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.9700431569026

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
26.6910273171698

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-47.1886733487067

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.6379887189201

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.45698307838014

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.70631032362316

> <r_i_glide_lipo>
-4.76848576507913

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.50356318558651

> <r_i_glide_erotb>
0.670929235356062

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
524

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   335.448

> <r_qp_dipole>
     7.631

> <r_qp_SASA>
   648.966

> <r_qp_FOSA>
   368.966

> <r_qp_FISA>
    41.031

> <r_qp_PISA>
   238.968

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1147.337

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0507542

> <r_qp_ACxDN^.5/SA>
   0.0054480

> <r_qp_glob>
   0.8167151

> <r_qp_QPpolrz>
    40.760

> <r_qp_QPlogPC16>
    11.297

> <r_qp_QPlogPoct>
    17.990

> <r_qp_QPlogPw>
     8.136

> <r_qp_QPlogPo/w>
     5.201

> <r_qp_QPlogS>
    -6.622

> <r_qp_CIQPlogS>
    -5.694

> <r_qp_QPlogHERG>
    -5.637

> <r_qp_QPPCaco>
  4043.900

> <r_qp_QPlogBB>
     0.033

> <r_qp_QPPMDCK>
  2239.904

> <r_qp_QPlogKp>
    -1.242

> <r_qp_IP(eV)>
     8.046

> <r_qp_EA(eV)>
     0.468

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     1.062

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    48.946

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00459064458387879

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,107073313
                    3D
 Structure written by MMmdl.
 50 53  0  0  1  0            999 V2000
   -3.1834    1.6286    0.0918 C   0  0  0  0  0  0
   -2.1375    0.7003    0.0452 C   0  0  0  0  0  0
   -0.7683    1.0845    0.0632 C   0  0  0  0  0  0
   -0.4619    2.4550    0.1307 C   0  0  0  0  0  0
   -1.4995    3.3841    0.1806 C   0  0  0  0  0  0
   -2.8301    2.9760    0.1613 C   0  0  0  0  0  0
    0.0283   -0.1156    0.0021 C   0  0  0  0  0  0
   -0.8716   -1.1918   -0.0379 C   0  0  0  0  0  0
   -2.1503   -0.6710   -0.0225 N   0  0  0  0  0  0
   -0.5961   -2.6172   -0.1062 C   0  0  0  0  0  0
   -1.6802   -3.4172   -0.0285 N   0  0  0  0  0  0
    0.5516   -3.0503   -0.2115 O   0  0  0  0  0  0
   -1.6752   -4.8802   -0.0931 C   0  0  0  0  0  0
   -2.9480   -5.5150    0.5181 C   0  0  0  0  0  0
   -2.9764   -7.0536    0.4320 C   0  0  0  0  0  0
   -2.7088   -7.5605   -0.9941 C   0  0  0  0  0  0
   -1.3822   -7.0088   -1.5405 C   0  0  0  0  0  0
   -1.3198   -5.4697   -1.4845 C   0  0  0  0  0  0
   -4.2199    1.3253    0.0770 H   0  0  0  0  0  0
    0.5641    2.7912    0.1459 H   0  0  0  0  0  0
   -1.2681    4.4378    0.2352 H   0  0  0  0  0  0
   -3.6093    3.7232    0.2015 H   0  0  0  0  0  0
   -2.9668   -1.2636   -0.0524 H   0  0  0  0  0  0
   -2.5915   -2.9846   -0.0124 H   0  0  0  0  0  0
   -0.8714   -5.2120    0.5694 H   0  0  0  0  0  0
   -3.0575   -5.2116    1.5604 H   0  0  0  0  0  0
   -3.8218   -5.1363   -0.0149 H   0  0  0  0  0  0
   -2.2269   -7.4668    1.1089 H   0  0  0  0  0  0
   -3.9393   -7.4264    0.7836 H   0  0  0  0  0  0
   -2.6902   -8.6510   -1.0038 H   0  0  0  0  0  0
   -3.5288   -7.2628   -1.6497 H   0  0  0  0  0  0
   -0.5539   -7.4236   -0.9639 H   0  0  0  0  0  0
   -1.2347   -7.3474   -2.5668 H   0  0  0  0  0  0
   -2.0236   -5.0791   -2.2214 H   0  0  0  0  0  0
   -0.3261   -5.1442   -1.7949 H   0  0  0  0  0  0
    3.5088    1.8093    4.2823 C   0  0  0  0  0  0
    2.9971    0.8320    3.2515 C   0  0  0  0  0  0
    2.7605   -0.5397    3.4194 C   0  0  0  0  0  0
    2.2328   -1.0529    2.2464 C   0  0  0  0  0  0
    2.0934   -0.0262    1.3472 N   0  0  0  0  0  0
    1.5503   -0.1252    0.0004 C   0  0  0  0  0  0
    2.5381    1.1167    1.9697 C   0  0  0  0  0  0
    3.2479    1.4999    5.2949 H   0  0  0  0  0  0
    3.0738    2.8003    4.1491 H   0  0  0  0  0  0
    4.5928    1.9151    4.2387 H   0  0  0  0  0  0
    2.9639   -1.1063    4.3159 H   0  0  0  0  0  0
    1.9296   -2.0550    1.9813 H   0  0  0  0  0  0
    1.9698   -1.0184   -0.4604 H   0  0  0  0  0  0
    1.9450    0.7048   -0.5875 H   0  0  0  0  0  0
    2.4987    2.0586    1.4428 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 42  2  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 46  1  0  0  0
 39 40  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 41 48  1  0  0  0
 41 49  1  0  0  0
 42 50  1  0  0  0
M  END
> <s_m_entry_id>
8038

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34142.7966586418

> <r_psp_Prime_Solv_GB>
-5189.16899626684

> <r_psp_Prime_Coulomb>
-26482.2643627133

> <r_psp_Prime_vdW>
-4066.88987538137

> <r_psp_Prime_Covalent>
4415.95974212358

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2174.0815914775

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.099040938817

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.120652590914

> <r_psp_Prime_Bond_SGB>
49966.2066706307

> <r_psp_Prime_Angle_Covalent>
2226.87636294865

> <r_psp_Prime_Angle_SGB>
-21651.882327419

> <r_psp_Prime_Torsion_Covalent>
1720.96272658402

> <r_psp_Prime_NB14_LJ>
4236.25093858617

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25561.1926648747

> <r_psp_Prime_NB14_SGB>
-15620.5911197581

> <r_psp_Prime_NBShort_LJ>
-7888.03957048597

> <r_psp_Prime_NBShort_Lipo>
-2174.0815914775

> <r_psp_Prime_NBShort_Elec>
-53061.2826756356

> <r_psp_Prime_NBShort_SGB>
18017.0831053563

> <r_psp_Prime_NBLong_LJ>
-415.101243481563

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.82564804763

> <r_psp_Prime_NBLong_SGB>
-1162.11491585147

> <r_psp_Prime_Self_SGB>
-34737.8704092252

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
962

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11jMVtjSF1bY0hdbihbY0hdMSlbQ0gyXWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
28.376989

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,107073313-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
492

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-9.23366597340342

> <r_i_glide_ligand_efficiency>
-0.369346638936137

> <r_i_glide_ligand_efficiency_sa>
-1.0799761226398

> <r_i_glide_ligand_efficiency_ln>
-2.18865554633666

> <r_i_glide_gscore>
-9.23366597340342

> <r_i_glide_evdw>
-42.6176605224609

> <r_i_glide_ecoul>
1.20735120773315

> <r_i_glide_energy>
-41.4103093147278

> <r_i_glide_einternal>
2.45951581001282

> <r_i_glide_emodel>
-63.5680383032821

> <i_i_glide_confnum>
15

> <i_i_glide_posenum>
376

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
107073313

> <s_rge_R1_s_m_title>
107073313

> <s_rge_R1_s_m_entry_id>
16329

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.208

> <s_rge_R1_s_m_smiles>
[*]Cn(c1)ccc1C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
135

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
208

> <r_rge_R1_r_sd_MW>
95.1424

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
4.93

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.2512

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1ccn(C)c1

> <i_rge_R1_i_sd_canvasUID>
153

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1ccn(C)c1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
c7fca3a726886a0046304bea07538cb9a6ae8cdcbb2e6f0cb273fdf6

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-42.367434411899

> <r_psp_MMGBSA_dG_Bind_Coulomb>
3.35390003752036

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.23805580499538

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00143585563580473

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.4182996524605

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
22.9667867163935

> <r_psp_MMGBSA_dG_Bind_vdW>
-50.5064414626127

> <r_psp_Lig_Strain_Energy>
9.38548695591521

> <r_psp_Lig_Strain_Coulomb>
1.1597439678402

> <r_psp_Lig_Strain_Covalent>
2.23825667310792

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
1.72438898695418

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.0682021230721119

> <r_psp_Lig_Strain_vdW>
4.19489520494079

> <r_psp_Ligand_Energy>
-5.1781834961091

> <r_psp_Ligand_Coulomb>
-26.7024488078162

> <r_psp_Ligand_Covalent>
23.3151604971789

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-3.13865948756242

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-5.58400262064283

> <r_psp_Ligand_vdW>
6.93176692273352

> <r_psp_Complex_Energy>
-34142.7966586418

> <r_psp_Complex_Coulomb>
-26482.2643627133

> <r_psp_Complex_Covalent>
4415.95974212358

> <r_psp_Complex_Hbond>
-550.099040938817

> <r_psp_Complex_Lipo>
-2174.0815914775

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.16899626684

> <r_psp_Complex_vdW>
-4066.88987538137

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-51.7529213677626

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
2.19415606963958

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00143585563557735

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.1426886394097

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
22.8985845933239

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-54.7013366675578

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.69469737647596

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.54204606471394

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.042351605175

> <r_i_glide_lipo>
-5.76477696252319

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.35777021011224

> <r_i_glide_erotb>
0.838661544195077

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
143

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   335.448

> <r_qp_dipole>
     8.273

> <r_qp_SASA>
   660.856

> <r_qp_FOSA>
   362.667

> <r_qp_FISA>
    42.692

> <r_qp_PISA>
   255.497

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1157.830

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0591149

> <r_qp_ACxDN^.5/SA>
   0.0064199

> <r_qp_glob>
   0.8069035

> <r_qp_QPpolrz>
    40.054

> <r_qp_QPlogPC16>
    11.530

> <r_qp_QPlogPoct>
    18.059

> <r_qp_QPlogPw>
     8.340

> <r_qp_QPlogPo/w>
     5.076

> <r_qp_QPlogS>
    -6.357

> <r_qp_CIQPlogS>
    -5.513

> <r_qp_QPlogHERG>
    -5.875

> <r_qp_QPPCaco>
  3899.876

> <r_qp_QPlogBB>
    -0.115

> <r_qp_QPPMDCK>
  2153.803

> <r_qp_QPlogKp>
    -1.022

> <r_qp_IP(eV)>
     8.373

> <r_qp_EA(eV)>
     0.704

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.916

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    50.899

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0140099171616788

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,107073313
                    3D
 Structure written by MMmdl.
 50 53  0  0  1  0            999 V2000
   -3.2780    1.7363    0.3238 C   0  0  0  0  0  0
   -2.2266    0.8201    0.2091 C   0  0  0  0  0  0
   -0.8613    1.2212    0.1651 C   0  0  0  0  0  0
   -0.5658    2.5933    0.2540 C   0  0  0  0  0  0
   -1.6098    3.5090    0.3698 C   0  0  0  0  0  0
   -2.9355    3.0862    0.4016 C   0  0  0  0  0  0
   -0.0654    0.0272    0.0328 C   0  0  0  0  0  0
   -0.9508   -1.0595    0.0328 C   0  0  0  0  0  0
   -2.2316   -0.5518    0.1161 N   0  0  0  0  0  0
   -0.6707   -2.4720   -0.1371 C   0  0  0  0  0  0
   -1.6424   -3.3006    0.2972 N   0  0  0  0  0  0
    0.3896   -2.8648   -0.6261 O   0  0  0  0  0  0
   -1.6100   -4.7636    0.2365 C   0  0  0  0  0  0
   -2.5994   -5.4328    1.2212 C   0  0  0  0  0  0
   -2.5883   -6.9731    1.1585 C   0  0  0  0  0  0
   -2.7579   -7.4983   -0.2763 C   0  0  0  0  0  0
   -1.6960   -6.9052   -1.2161 C   0  0  0  0  0  0
   -1.6890   -5.3639   -1.1930 C   0  0  0  0  0  0
   -4.3110    1.4219    0.3526 H   0  0  0  0  0  0
    0.4566    2.9398    0.2346 H   0  0  0  0  0  0
   -1.3865    4.5637    0.4359 H   0  0  0  0  0  0
   -3.7196    3.8240    0.4907 H   0  0  0  0  0  0
   -3.0437   -1.1514    0.1027 H   0  0  0  0  0  0
   -2.5048   -2.8936    0.6271 H   0  0  0  0  0  0
   -0.6255   -5.0563    0.6111 H   0  0  0  0  0  0
   -2.3891   -5.1133    2.2432 H   0  0  0  0  0  0
   -3.6111   -5.0971    0.9866 H   0  0  0  0  0  0
   -1.6481   -7.3439    1.5702 H   0  0  0  0  0  0
   -3.3764   -7.3758    1.7959 H   0  0  0  0  0  0
   -2.6935   -8.5872   -0.2834 H   0  0  0  0  0  0
   -3.7542   -7.2476   -0.6439 H   0  0  0  0  0  0
   -0.7107   -7.2735   -0.9253 H   0  0  0  0  0  0
   -1.8619   -7.2595   -2.2342 H   0  0  0  0  0  0
   -2.6068   -5.0161   -1.6699 H   0  0  0  0  0  0
   -0.8607   -5.0051   -1.8054 H   0  0  0  0  0  0
    1.7646    1.6001   -2.1158 C   0  0  0  0  0  0
    2.2043    0.7096   -0.9747 C   0  0  0  0  0  0
    1.3925   -0.0010   -0.0646 C   0  0  0  0  0  0
    2.2337   -0.7379    0.7596 C   0  0  0  0  0  0
    3.5316   -0.5579    0.3631 N   0  0  0  0  0  0
    4.7092   -1.1492    0.9709 C   0  0  0  0  0  0
    3.5087    0.3192   -0.6907 C   0  0  0  0  0  0
    0.7721    1.3359   -2.4823 H   0  0  0  0  0  0
    2.4332    1.5091   -2.9722 H   0  0  0  0  0  0
    1.7479    2.6516   -1.8298 H   0  0  0  0  0  0
    2.0076   -1.3963    1.5857 H   0  0  0  0  0  0
    5.5727   -0.4999    0.8211 H   0  0  0  0  0  0
    4.9042   -2.1128    0.5000 H   0  0  0  0  0  0
    4.5416   -1.2990    2.0382 H   0  0  0  0  0  0
    4.4356    0.6015   -1.1679 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 42  2  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 41 47  1  0  0  0
 41 48  1  0  0  0
 41 49  1  0  0  0
 42 50  1  0  0  0
M  END
> <s_m_entry_id>
8027

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34153.1621202275

> <r_psp_Prime_Solv_GB>
-5187.11010304471

> <r_psp_Prime_Coulomb>
-26500.114513596

> <r_psp_Prime_vdW>
-4063.67913551722

> <r_psp_Prime_Covalent>
4419.37565004587

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.28342972029

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.098054407552

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.607860919826

> <r_psp_Prime_Bond_SGB>
49978.8042271538

> <r_psp_Prime_Angle_Covalent>
2226.04819834469

> <r_psp_Prime_Angle_SGB>
-21664.0338566437

> <r_psp_Prime_Torsion_Covalent>
1725.71959078135

> <r_psp_Prime_NB14_LJ>
4237.4522711291

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25530.5814121557

> <r_psp_Prime_NB14_SGB>
-15615.7467794785

> <r_psp_Prime_NBShort_LJ>
-7885.77537685737

> <r_psp_Prime_NBShort_Lipo>
-2175.28342972029

> <r_psp_Prime_NBShort_Elec>
-53048.4481191489

> <r_psp_Prime_NBShort_SGB>
18020.9378718516

> <r_psp_Prime_NBLong_LJ>
-415.356029788941

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.75219339723

> <r_psp_Prime_NBLong_SGB>
-1161.56775096775

> <r_psp_Prime_Self_SGB>
-34745.5038149601

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
951

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKGMzW0NIM10pW2NIXW4oW0NIM10pW2NIXTMpYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
28.909974

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,107073313-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
490

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.8842699665953

> <r_i_glide_ligand_efficiency>
-0.355370798663812

> <r_i_glide_ligand_efficiency_sa>
-1.03911051782094

> <r_i_glide_ligand_efficiency_ln>
-2.10583822216973

> <r_i_glide_gscore>
-8.8842699665953

> <r_i_glide_evdw>
-42.3956565856934

> <r_i_glide_ecoul>
-1.37965989112854

> <r_i_glide_energy>
-43.7753164768219

> <r_i_glide_einternal>
2.16937255859375

> <r_i_glide_emodel>
-61.4540451283645

> <i_i_glide_confnum>
10

> <i_i_glide_posenum>
358

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
107073313

> <s_rge_R1_s_m_title>
107073313

> <s_rge_R1_s_m_entry_id>
16327

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.208

> <s_rge_R1_s_m_smiles>
[*]c1c(C)cn(C)c1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
135

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
208

> <r_rge_R1_r_sd_MW>
95.1424

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
4.93

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.2512

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1ccn(C)c1

> <i_rge_R1_i_sd_canvasUID>
153

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1ccn(C)c1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
6bddee381ff9726099ed4a03fcf3b353c5b3ae1e496636e6f9dbb48f

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-43.5896199260824

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.5138242315079

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.77989971135594

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.000449324371061266

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.8846449114767

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.3501857283045

> <r_psp_MMGBSA_dG_Bind_vdW>
-50.3207868982945

> <r_psp_Lig_Strain_Energy>
6.74012438032621

> <r_psp_Lig_Strain_Coulomb>
2.79086785361561

> <r_psp_Lig_Strain_Covalent>
4.78010057946735

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0258326701702325

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.92754602831111

> <r_psp_Lig_Strain_vdW>
1.07086930538412

> <r_psp_Ligand_Energy>
-14.3214595676107

> <r_psp_Ligand_Coulomb>
-37.6848754215218

> <r_psp_Ligand_Covalent>
24.1892245131

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.87415247133683

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-8.90850841042041

> <r_psp_Ligand_vdW>
9.95685222256834

> <r_psp_Complex_Energy>
-34153.1621202275

> <r_psp_Complex_Coulomb>
-26500.114513596

> <r_psp_Complex_Covalent>
4419.37565004587

> <r_psp_Complex_Hbond>
-550.098054407552

> <r_psp_Complex_Lipo>
-2175.28342972029

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.11010304471

> <r_psp_Complex_vdW>
-4063.67913551722

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.3297443063566

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.30469208516297

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.000449324370833892

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.9104775816418

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
30.277731756617

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-51.3916562036834

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.7435847970433

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.61537719556494

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.3320461979807

> <r_i_glide_lipo>
-4.61956561860726

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.60890177039016

> <r_i_glide_erotb>
0.670929235356062

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
451

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   335.448

> <r_qp_dipole>
     4.476

> <r_qp_SASA>
   664.009

> <r_qp_FOSA>
   398.238

> <r_qp_FISA>
    45.713

> <r_qp_PISA>
   220.057

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1159.230

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.000

> <r_qp_dip^2/V>
   0.0172795

> <r_qp_ACxDN^.5/SA>
   0.0063894

> <r_qp_glob>
   0.8037196

> <r_qp_QPpolrz>
    41.056

> <r_qp_QPlogPC16>
    11.318

> <r_qp_QPlogPoct>
    17.848

> <r_qp_QPlogPw>
     8.568

> <r_qp_QPlogPo/w>
     5.022

> <r_qp_QPlogS>
    -6.739

> <r_qp_CIQPlogS>
    -5.513

> <r_qp_QPlogHERG>
    -5.757

> <r_qp_QPPCaco>
  3650.917

> <r_qp_QPlogBB>
    -0.029

> <r_qp_QPPMDCK>
  2005.580

> <r_qp_QPlogKp>
    -1.395

> <r_qp_IP(eV)>
     7.905

> <r_qp_EA(eV)>
     0.208

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     1.003

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    50.366

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00246375139515637

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,107141179
                    3D
 Structure written by MMmdl.
 42 45  0  0  1  0            999 V2000
   -3.3387    1.7381   -0.2354 C   0  0  0  0  0  0
   -2.1966    0.9381   -0.1179 C   0  0  0  0  0  0
   -2.2597   -0.4811   -0.0238 C   0  0  0  0  0  0
   -3.5241   -1.0958   -0.0618 C   0  0  0  0  0  0
   -4.6643   -0.3031   -0.1801 C   0  0  0  0  0  0
   -4.5697    1.0831   -0.2633 C   0  0  0  0  0  0
   -0.9070   -0.9663    0.0914 C   0  0  0  0  0  0
   -0.0635    0.1521    0.0395 C   0  0  0  0  0  0
   -0.8640    1.2718   -0.0643 N   0  0  0  0  0  0
    1.3782    0.2240    0.1790 C   0  0  0  0  0  0
    1.9387    1.3584   -0.2881 N   0  0  0  0  0  0
    2.0246   -0.6992    0.6763 O   0  0  0  0  0  0
    3.3653    1.6877   -0.2523 C   0  0  0  0  0  0
    3.7561    2.7896   -1.2668 C   0  0  0  0  0  0
    5.2499    3.1671   -1.2276 C   0  0  0  0  0  0
    5.7265    3.5010    0.1952 C   0  0  0  0  0  0
    5.4318    2.3460    1.1655 C   0  0  0  0  0  0
    3.9433    1.9442    1.1659 C   0  0  0  0  0  0
   -3.2799    2.8146   -0.3031 H   0  0  0  0  0  0
   -3.6183   -2.1699   -0.0020 H   0  0  0  0  0  0
   -5.6373   -0.7715   -0.2080 H   0  0  0  0  0  0
   -5.4746    1.6666   -0.3538 H   0  0  0  0  0  0
   -0.4751    2.2031   -0.0898 H   0  0  0  0  0  0
    1.3288    2.0878   -0.6263 H   0  0  0  0  0  0
    3.8892    0.7987   -0.6135 H   0  0  0  0  0  0
    3.4891    2.4823   -2.2792 H   0  0  0  0  0  0
    3.1803    3.6904   -1.0475 H   0  0  0  0  0  0
    5.8419    2.3403   -1.6233 H   0  0  0  0  0  0
    5.4350    4.0145   -1.8889 H   0  0  0  0  0  0
    6.7956    3.7170    0.1888 H   0  0  0  0  0  0
    5.2329    4.4095    0.5440 H   0  0  0  0  0  0
    6.0378    1.4812    0.8906 H   0  0  0  0  0  0
    5.7409    2.6222    2.1745 H   0  0  0  0  0  0
    3.3786    2.7515    1.6349 H   0  0  0  0  0  0
    3.8159    1.0628    1.7958 H   0  0  0  0  0  0
   -2.1667   -3.2534    2.3782 Cl  0  0  0  0  0  0
   -1.0086   -3.3203    1.1090 C   0  0  0  0  0  0
   -0.5297   -2.3709    0.2243 C   0  0  0  0  0  0
    0.4081   -3.0865   -0.5217 C   0  0  0  0  0  0
    0.5173   -4.3442   -0.1631 N   0  0  0  0  0  0
   -0.3885   -4.5064    0.8844 O   0  0  0  0  0  0
    1.0074   -2.6841   -1.3251 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 41  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 39 42  1  0  0  0
 40 41  1  0  0  0
M  END
> <s_m_entry_id>
7601

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34108.5847811852

> <r_psp_Prime_Solv_GB>
-5195.25280029391

> <r_psp_Prime_Coulomb>
-26448.539611764

> <r_psp_Prime_vdW>
-4064.10316709288

> <r_psp_Prime_Covalent>
4417.75626473564

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2172.09370245673

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.099230325793

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.098577343415

> <r_psp_Prime_Bond_SGB>
49970.879154879

> <r_psp_Prime_Angle_Covalent>
2222.91470351029

> <r_psp_Prime_Angle_SGB>
-21649.6849845682

> <r_psp_Prime_Torsion_Covalent>
1726.74298388194

> <r_psp_Prime_NB14_LJ>
4235.7879752622

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25586.2750189423

> <r_psp_Prime_NB14_SGB>
-15631.3359439676

> <r_psp_Prime_NBShort_LJ>
-7884.97035922576

> <r_psp_Prime_NBShort_Lipo>
-2172.09370245673

> <r_psp_Prime_NBShort_Elec>
-53054.8970485021

> <r_psp_Prime_NBShort_SGB>
18023.1319311387

> <r_psp_Prime_NBLong_LJ>
-414.920783129319

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1020.08241779575

> <r_psp_Prime_NBLong_SGB>
-1167.45420934035

> <r_psp_Prime_Self_SGB>
-34740.7887484355

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
525

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKGMzQ2wpW2NIXW5vMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
33.955909

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,107141179-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1524

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.08038769690509

> <r_i_glide_ligand_efficiency>
-0.336682820704379

> <r_i_glide_ligand_efficiency_sa>
-0.971161305952752

> <r_i_glide_ligand_efficiency_ln>
-1.93400756070014

> <r_i_glide_gscore>
-8.08038769690509

> <r_i_glide_evdw>
-47.0043106079102

> <r_i_glide_ecoul>
-0.062496230006218

> <r_i_glide_energy>
-47.0668068379164

> <r_i_glide_einternal>
2.56144046783447

> <r_i_glide_emodel>
-68.3711736462182

> <i_i_glide_confnum>
30

> <i_i_glide_posenum>
163

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
107141179

> <s_rge_R1_s_m_title>
107141179

> <s_rge_R1_s_m_entry_id>
17246

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.647

> <s_rge_R1_s_m_smiles>
[*]c1c(Cl)onc1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
519

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
647

> <r_rge_R1_r_sd_MW>
103.5071

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.03

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.9781

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Clc1ccno1

> <i_rge_R1_i_sd_canvasUID>
588

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Clc1ccno1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
0af74e388a6ada2449261db736ba2109abf4c33108bccda46ac05cf2

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-43.8373710417145

> <r_psp_MMGBSA_dG_Bind_Coulomb>
2.86727575580517

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.20148972600509

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00162524261224917

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.3408392704901

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
21.185325462201

> <r_psp_MMGBSA_dG_Bind_vdW>
-50.7489974725313

> <r_psp_Lig_Strain_Energy>
3.39646810956279

> <r_psp_Lig_Strain_Coulomb>
-2.18968486794771

> <r_psp_Lig_Strain_Covalent>
3.20169059411911

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.00622799852013722

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.81716261740219

> <r_psp_Lig_Strain_vdW>
1.56107176746901

> <r_psp_Ligand_Energy>
30.5036305902778

> <r_psp_Ligand_Coulomb>
7.5089264231877

> <r_psp_Ligand_Covalent>
24.1482491882277

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.22823084876299

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.88634539351793

> <r_psp_Ligand_vdW>
9.96103122114334

> <r_psp_Complex_Energy>
-34108.5847811852

> <r_psp_Complex_Coulomb>
-26448.539611764

> <r_psp_Complex_Covalent>
4417.75626473564

> <r_psp_Complex_Hbond>
-550.099230325793

> <r_psp_Complex_Lipo>
-2172.09370245673

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5195.25280029391

> <r_psp_Complex_vdW>
-4064.10316709288

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-47.2338391512312

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
5.05696062371135

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00162524261202179

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.347067269005

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
20.3681628448003

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-52.3100692400049

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.8265571267381

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.73983569010716

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.492294456164

> <r_i_glide_lipo>
-4.08752050838924

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.27554619889534

> <r_i_glide_erotb>
0.642268975275935

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1757

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   343.812

> <r_qp_dipole>
    10.308

> <r_qp_SASA>
   613.681

> <r_qp_FOSA>
   237.613

> <r_qp_FISA>
   108.851

> <r_qp_PISA>
   206.208

> <r_qp_WPSA>
    61.010

> <r_qp_volume>
  1058.791

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.1003579

> <r_qp_ACxDN^.5/SA>
   0.0092179

> <r_qp_glob>
   0.8186450

> <r_qp_QPpolrz>
    36.904

> <r_qp_QPlogPC16>
    11.117

> <r_qp_QPlogPoct>
    18.700

> <r_qp_QPlogPw>
     9.789

> <r_qp_QPlogPo/w>
     3.785

> <r_qp_QPlogS>
    -5.811

> <r_qp_CIQPlogS>
    -5.321

> <r_qp_QPlogHERG>
    -5.450

> <r_qp_QPPCaco>
   919.749

> <r_qp_QPlogBB>
    -0.490

> <r_qp_QPPMDCK>
   975.646

> <r_qp_QPlogKp>
    -2.607

> <r_qp_IP(eV)>
     8.536

> <r_qp_EA(eV)>
     0.746

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.567

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    75.355

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00131373969062774

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,107142142
                    3D
 Structure written by MMmdl.
 53 56  0  0  1  0            999 V2000
   -1.7029    4.6519    1.6420 C   0  0  0  0  0  0
   -1.3059    3.6391    0.7617 C   0  0  0  0  0  0
   -0.9101    2.3468    1.2071 C   0  0  0  0  0  0
   -0.9216    2.0849    2.5882 C   0  0  0  0  0  0
   -1.3169    3.0900    3.4691 C   0  0  0  0  0  0
   -1.6986    4.3448    3.0024 C   0  0  0  0  0  0
   -0.5660    1.5667    0.0452 C   0  0  0  0  0  0
   -0.7716    2.3938   -1.0667 C   0  0  0  0  0  0
   -1.1980    3.6238   -0.6078 N   0  0  0  0  0  0
   -0.5270    2.1059   -2.4678 C   0  0  0  0  0  0
   -1.0424    3.0005   -3.3361 N   0  0  0  0  0  0
    0.0958    1.1031   -2.8203 O   0  0  0  0  0  0
   -0.9222    2.9446   -4.7946 C   0  0  0  0  0  0
   -1.9833    3.8058   -5.5216 C   0  0  0  0  0  0
   -1.8583    3.7775   -7.0577 C   0  0  0  0  0  0
   -0.4319    4.0994   -7.5310 C   0  0  0  0  0  0
    0.5942    3.1560   -6.8834 C   0  0  0  0  0  0
    0.5125    3.1692   -5.3442 C   0  0  0  0  0  0
   -1.9997    5.6303    1.2938 H   0  0  0  0  0  0
   -0.6252    1.1183    2.9682 H   0  0  0  0  0  0
   -1.3261    2.8931    4.5312 H   0  0  0  0  0  0
   -1.9978    5.1007    3.7138 H   0  0  0  0  0  0
   -1.3917    4.3898   -1.2360 H   0  0  0  0  0  0
   -1.4802    3.8298   -2.9636 H   0  0  0  0  0  0
   -1.1753    1.9194   -5.0775 H   0  0  0  0  0  0
   -2.9874    3.4878   -5.2366 H   0  0  0  0  0  0
   -1.8765    4.8427   -5.1985 H   0  0  0  0  0  0
   -2.1463    2.7912   -7.4250 H   0  0  0  0  0  0
   -2.5636    4.4822   -7.5000 H   0  0  0  0  0  0
   -0.3743    4.0220   -8.6173 H   0  0  0  0  0  0
   -0.1872    5.1339   -7.2848 H   0  0  0  0  0  0
    0.4266    2.1397   -7.2438 H   0  0  0  0  0  0
    1.6014    3.4271   -7.2027 H   0  0  0  0  0  0
    0.8737    4.1385   -4.9970 H   0  0  0  0  0  0
    1.1970    2.4180   -4.9480 H   0  0  0  0  0  0
   -0.0745    0.1250    0.0827 C   0  0  0  0  0  0
    1.4694   -0.0001    0.1074 C   0  0  1  0  0  0
    1.9603    0.6281    1.2826 O   0  0  0  0  0  0
    1.9728   -1.4695   -0.0514 C   0  0  0  0  0  0
    1.6084   -2.1489   -1.3872 C   0  0  0  0  0  0
    3.3204   -1.8408    0.5431 C   0  0  0  0  0  0
    2.0428   -2.3500    1.1804 C   0  0  0  0  0  0
    1.8789    0.5755   -0.7241 H   0  0  0  0  0  0
   -0.4978   -0.4080    0.9353 H   0  0  0  0  0  0
   -0.4707   -0.4048   -0.7821 H   0  0  0  0  0  0
    2.9182    0.5693    1.2790 H   0  0  0  0  0  0
    2.0730   -3.1308   -1.4864 H   0  0  0  0  0  0
    1.9372   -1.5465   -2.2346 H   0  0  0  0  0  0
    0.5335   -2.3003   -1.4806 H   0  0  0  0  0  0
    3.9556   -2.5448    0.0045 H   0  0  0  0  0  0
    3.9099   -1.0862    1.0636 H   0  0  0  0  0  0
    1.7259   -1.9414    2.1405 H   0  0  0  0  0  0
    1.7897   -3.4062    1.0844 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 43  1  0  0  0
 38 46  1  0  0  0
 39 42  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 40 47  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
M  END
> <s_m_entry_id>
7810

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34124.3943339257

> <r_psp_Prime_Solv_GB>
-5185.45600937073

> <r_psp_Prime_Coulomb>
-26468.3959539202

> <r_psp_Prime_vdW>
-4057.05809469213

> <r_psp_Prime_Covalent>
4412.72198020521

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.76963195189

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.184090208372

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.264515340664

> <r_psp_Prime_Bond_SGB>
49979.1124077822

> <r_psp_Prime_Angle_Covalent>
2223.62211709829

> <r_psp_Prime_Angle_SGB>
-21653.4613883148

> <r_psp_Prime_Torsion_Covalent>
1721.83534776625

> <r_psp_Prime_NB14_LJ>
4240.36273985435

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25607.5533756115

> <r_psp_Prime_NB14_SGB>
-15633.0001342242

> <r_psp_Prime_NBShort_LJ>
-7882.61056738328

> <r_psp_Prime_NBShort_Lipo>
-2179.76963195189

> <r_psp_Prime_NBShort_Elec>
-53094.2980029269

> <r_psp_Prime_NBShort_SGB>
18031.2785273107

> <r_psp_Prime_NBLong_LJ>
-414.810267163202

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.34867339519

> <r_psp_Prime_NBLong_SGB>
-1161.66517430924

> <r_psp_Prime_Self_SGB>
-34747.7202476153

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
734

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NAQEhdKFtPSF0pQzMoW0NIM10pW0NIMl1bQ0gyXTMpYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
26.946798

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,107142142-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
495

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-8.47892026431093

> <r_i_glide_ligand_efficiency>
-0.339156810572437

> <r_i_glide_ligand_efficiency_sa>
-0.991700529085454

> <r_i_glide_ligand_efficiency_ln>
-2.00975819537799

> <r_i_glide_gscore>
-8.47892026431093

> <r_i_glide_evdw>
-41.3488121032715

> <r_i_glide_ecoul>
-0.916952610015869

> <r_i_glide_energy>
-42.2657647132874

> <r_i_glide_einternal>
7.32116937637329

> <r_i_glide_emodel>
-60.091968825617

> <i_i_glide_confnum>
193

> <i_i_glide_posenum>
62

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
107142142

> <s_rge_R1_s_m_title>
107142142

> <s_rge_R1_s_m_entry_id>
16331

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.209

> <s_rge_R1_s_m_smiles>
[*]CC(O)C1(C)CC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
136

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
209

> <r_rge_R1_r_sd_MW>
100.1589

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.1134

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(O)C1(C)CC1

> <i_rge_R1_i_sd_canvasUID>
154

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(O)C1(C)CC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
1db953f6553f3700a203f85b04afdf828a261c432ffcfb9e7134ec6f

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-36.3185650391242

> <r_psp_MMGBSA_dG_Bind_Coulomb>
2.03066781841699

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.56534207694585

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0864851251911887

> <r_psp_MMGBSA_dG_Bind_Lipo>
-27.411242275653

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
30.306993527297

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.7238410608547

> <r_psp_Lig_Strain_Energy>
14.2537103180005

> <r_psp_Lig_Strain_Coulomb>
5.30345719320749

> <r_psp_Lig_Strain_Covalent>
4.56554294506127

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.347029183007177

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.0221939401850193

> <r_psp_Lig_Strain_vdW>
4.70954542255388

> <r_psp_Ligand_Energy>
7.17527184722312

> <r_psp_Ligand_Coulomb>
-11.5108077956602

> <r_psp_Ligand_Covalent>
17.7501123068538

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.83375733875594

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.21122253543282

> <r_psp_Ligand_vdW>
11.9809472102183

> <r_psp_Complex_Energy>
-34124.3943339257

> <r_psp_Complex_Coulomb>
-26468.3959539202

> <r_psp_Complex_Covalent>
4412.72198020521

> <r_psp_Complex_Hbond>
-550.184090208372

> <r_psp_Complex_Lipo>
-2179.76963195189

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5185.45600937073

> <r_psp_Complex_vdW>
-4057.05809469213

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.5722753570735

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.27278937483061

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.00020086811400688

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0864851251909613

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-27.0642130926408

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
30.2847995871134

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.433386483413

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.45274260156497

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.17911390234745

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.60858829383982

> <r_i_glide_lipo>
-5.17815036759544

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.0760582458813

> <r_i_glide_erotb>
0.980271845831755

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1109

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   340.464

> <r_qp_dipole>
     5.153

> <r_qp_SASA>
   669.112

> <r_qp_FOSA>
   438.486

> <r_qp_FISA>
    61.692

> <r_qp_PISA>
   168.934

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1180.294

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0224936

> <r_qp_ACxDN^.5/SA>
   0.0108720

> <r_qp_glob>
   0.8072222

> <r_qp_QPpolrz>
    38.842

> <r_qp_QPlogPC16>
    11.497

> <r_qp_QPlogPoct>
    19.129

> <r_qp_QPlogPw>
    10.106

> <r_qp_QPlogPo/w>
     4.303

> <r_qp_QPlogS>
    -5.603

> <r_qp_CIQPlogS>
    -4.577

> <r_qp_QPlogHERG>
    -5.457

> <r_qp_QPPCaco>
  2575.583

> <r_qp_QPlogBB>
    -0.429

> <r_qp_QPPMDCK>
  1375.492

> <r_qp_QPlogKp>
    -1.485

> <r_qp_IP(eV)>
     8.260

> <r_qp_EA(eV)>
     0.300

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.583

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    66.650

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0277865251626385

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,107142142
                    3D
 Structure written by MMmdl.
 53 56  0  0  1  0            999 V2000
    3.4854   -4.4092   -1.7651 C   0  0  0  0  0  0
    3.0185   -3.4048   -0.9100 C   0  0  0  0  0  0
    2.4210   -2.2075   -1.3959 C   0  0  0  0  0  0
    2.3050   -2.0261   -2.7839 C   0  0  0  0  0  0
    2.7697   -3.0250   -3.6377 C   0  0  0  0  0  0
    3.3450   -4.1896   -3.1360 C   0  0  0  0  0  0
    2.0571   -1.4265   -0.2479 C   0  0  0  0  0  0
    2.4502   -2.1274    0.8928 C   0  0  0  0  0  0
    3.0202   -3.3109    0.4649 N   0  0  0  0  0  0
    2.3550   -1.7208    2.2793 C   0  0  0  0  0  0
    2.6438   -2.6814    3.1809 N   0  0  0  0  0  0
    2.0132   -0.5785    2.5890 O   0  0  0  0  0  0
    2.6259   -2.5206    4.6366 C   0  0  0  0  0  0
    2.5104   -3.8666    5.3925 C   0  0  0  0  0  0
    2.5050   -3.7154    6.9265 C   0  0  0  0  0  0
    3.6862   -2.8718    7.4317 C   0  0  0  0  0  0
    3.7216   -1.4956    6.7478 C   0  0  0  0  0  0
    3.7402   -1.6041    5.2100 C   0  0  0  0  0  0
    3.9373   -5.3158   -1.3904 H   0  0  0  0  0  0
    1.8591   -1.1288   -3.1872 H   0  0  0  0  0  0
    2.6818   -2.8938   -4.7063 H   0  0  0  0  0  0
    3.6940   -4.9420   -3.8281 H   0  0  0  0  0  0
    3.3894   -3.9899    1.1144 H   0  0  0  0  0  0
    2.9854   -3.5680    2.8416 H   0  0  0  0  0  0
    1.6896   -2.0070    4.8705 H   0  0  0  0  0  0
    1.6101   -4.3984    5.0807 H   0  0  0  0  0  0
    3.3592   -4.4971    5.1222 H   0  0  0  0  0  0
    1.5687   -3.2505    7.2398 H   0  0  0  0  0  0
    2.5251   -4.6997    7.3959 H   0  0  0  0  0  0
    3.6184   -2.7476    8.5132 H   0  0  0  0  0  0
    4.6222   -3.3998    7.2428 H   0  0  0  0  0  0
    2.8498   -0.9166    7.0571 H   0  0  0  0  0  0
    4.5924   -0.9346    7.0897 H   0  0  0  0  0  0
    4.7113   -2.0032    4.9126 H   0  0  0  0  0  0
    3.6683   -0.6024    4.7845 H   0  0  0  0  0  0
   -0.6918   -0.6935   -1.2933 C   0  0  0  0  0  0
    0.0620   -0.1745   -0.0493 C   0  0  1  0  0  0
    1.4751   -0.1856   -0.2919 O   0  0  0  0  0  0
   -0.4076    1.2491    0.3705 C   0  0  0  0  0  0
   -1.8493    1.3386    0.9090 C   0  0  0  0  0  0
    0.6074    2.1878    0.9955 C   0  0  0  0  0  0
    0.1171    2.4297   -0.4190 C   0  0  0  0  0  0
   -0.1645   -0.8377    0.7890 H   0  0  0  0  0  0
   -1.7712   -0.6770   -1.1477 H   0  0  0  0  0  0
   -0.4239   -1.7251   -1.5207 H   0  0  0  0  0  0
   -0.4643   -0.0902   -2.1726 H   0  0  0  0  0  0
   -2.1008    2.3494    1.2333 H   0  0  0  0  0  0
   -1.9872    0.6792    1.7664 H   0  0  0  0  0  0
   -2.5782    1.0591    0.1489 H   0  0  0  0  0  0
    0.2800    2.8579    1.7909 H   0  0  0  0  0  0
    1.6320    1.8502    1.1515 H   0  0  0  0  0  0
    0.7943    2.2451   -1.2535 H   0  0  0  0  0  0
   -0.5515    3.2689   -0.6128 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 46  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 43  1  0  0  0
 39 42  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 40 47  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
M  END
> <s_m_entry_id>
8036

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34116.5768726625

> <r_psp_Prime_Solv_GB>
-5191.49436786664

> <r_psp_Prime_Coulomb>
-26463.421789435

> <r_psp_Prime_vdW>
-4050.94641553559

> <r_psp_Prime_Covalent>
4413.79577275272

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.01849698223

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.239041608187

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.118752376557

> <r_psp_Prime_Bond_SGB>
49971.0285426268

> <r_psp_Prime_Angle_Covalent>
2224.79562696631

> <r_psp_Prime_Angle_SGB>
-21651.7190019515

> <r_psp_Prime_Torsion_Covalent>
1721.88139340985

> <r_psp_Prime_NB14_LJ>
4241.59088891723

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25582.3194710041

> <r_psp_Prime_NB14_SGB>
-15628.4170560045

> <r_psp_Prime_NBShort_LJ>
-7877.41471940238

> <r_psp_Prime_NBShort_Lipo>
-2178.01849698223

> <r_psp_Prime_NBShort_Elec>
-53062.5618290282

> <r_psp_Prime_NBShort_SGB>
18026.2775744816

> <r_psp_Prime_NBLong_LJ>
-415.122585050448

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.82056858908

> <r_psp_Prime_NBLong_SGB>
-1167.72890435616

> <r_psp_Prime_Self_SGB>
-34740.9355226629

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
960

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE9bQ0BIXShbQ0gzXSlDMyhbQ0gzXSlbQ0gyXVtDSDJdMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
30.75331

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,107142142-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
497

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.29722800495828

> <r_i_glide_ligand_efficiency>
-0.331889120198331

> <r_i_glide_ligand_efficiency_sa>
-0.970449673538531

> <r_i_glide_ligand_efficiency_ln>
-1.96669168503377

> <r_i_glide_gscore>
-8.29722800495828

> <r_i_glide_evdw>
-43.3559837341309

> <r_i_glide_ecoul>
-1.17106831073761

> <r_i_glide_energy>
-44.5270520448685

> <r_i_glide_einternal>
3.95850205421448

> <r_i_glide_emodel>
-63.2916201754787

> <i_i_glide_confnum>
64

> <i_i_glide_posenum>
359

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
107142142

> <s_rge_R1_s_m_title>
107142142

> <s_rge_R1_s_m_entry_id>
16332

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.209

> <s_rge_R1_s_m_smiles>
[*]OC(C)C1(C)CC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
136

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
209

> <r_rge_R1_r_sd_MW>
100.1589

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.1134

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(O)C1(C)CC1

> <i_rge_R1_i_sd_canvasUID>
154

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(O)C1(C)CC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
081aee699f9dbe0fd2557be0615899d214b08fea9f94ab882a4148ae

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-39.0789960729526

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.76655410065359

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.36718327715516

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.14143652500627

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.541144946234

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
25.7765751509341

> <r_psp_MMGBSA_dG_Bind_vdW>
-38.7736189290613

> <r_psp_Lig_Strain_Energy>
10.3516881318224

> <r_psp_Lig_Strain_Coulomb>
1.2418597825616

> <r_psp_Lig_Strain_Covalent>
3.36738414526828

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.246965323559425

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.0991225620944647

> <r_psp_Lig_Strain_vdW>
5.89028696545757

> <r_psp_Ligand_Energy>
17.7531641442252

> <r_psp_Ligand_Coulomb>
-0.739421391378116

> <r_psp_Ligand_Covalent>
20.0220636541514

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.95271969851906

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.7191626549866

> <r_psp_Ligand_vdW>
11.1424042349576

> <r_psp_Complex_Energy>
-34116.5768726625

> <r_psp_Complex_Coulomb>
-26463.421789435

> <r_psp_Complex_Covalent>
4413.79577275272

> <r_psp_Complex_Hbond>
-550.239041608187

> <r_psp_Complex_Lipo>
-2178.01849698223

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5191.49436786664

> <r_psp_Complex_vdW>
-4050.94641553559

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.4306842047226

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.00841388325716

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.141436525006043

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.2941796226696

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
25.6774525888413

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-44.6639058945234

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.5631598429181

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.34473976437716

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.26289317229985

> <r_i_glide_lipo>
-4.94207000915438

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.99197040831847

> <r_i_glide_erotb>
0.980271845831755

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1398

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   340.464

> <r_qp_dipole>
     7.186

> <r_qp_SASA>
   664.829

> <r_qp_FOSA>
   459.931

> <r_qp_FISA>
    36.908

> <r_qp_PISA>
   167.990

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1181.236

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0437158

> <r_qp_ACxDN^.5/SA>
   0.0069134

> <r_qp_glob>
   0.8128553

> <r_qp_QPpolrz>
    39.513

> <r_qp_QPlogPC16>
    11.093

> <r_qp_QPlogPoct>
    17.620

> <r_qp_QPlogPw>
     7.740

> <r_qp_QPlogPo/w>
     5.067

> <r_qp_QPlogS>
    -6.188

> <r_qp_CIQPlogS>
    -5.031

> <r_qp_QPlogHERG>
    -5.361

> <r_qp_QPPCaco>
  4424.914

> <r_qp_QPlogBB>
    -0.110

> <r_qp_QPPMDCK>
  2468.861

> <r_qp_QPlogKp>
    -1.128

> <r_qp_IP(eV)>
     8.406

> <r_qp_EA(eV)>
     0.489

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.896

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    54.094

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0164563002744685

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,107142142
                    3D
 Structure written by MMmdl.
 53 56  0  0  1  0            999 V2000
   -1.4494    4.7254   -1.5249 C   0  0  0  0  0  0
   -1.1137    3.6609   -0.6811 C   0  0  0  0  0  0
   -0.7220    2.3846   -1.1741 C   0  0  0  0  0  0
   -0.6715    2.1942   -2.5662 C   0  0  0  0  0  0
   -1.0051    3.2513   -3.4108 C   0  0  0  0  0  0
   -1.3854    4.4882   -2.8978 C   0  0  0  0  0  0
   -0.4500    1.5385   -0.0395 C   0  0  0  0  0  0
   -0.6939    2.3122    1.1027 C   0  0  0  0  0  0
   -1.0707    3.5737    0.6890 N   0  0  0  0  0  0
   -0.5196    1.9518    2.4968 C   0  0  0  0  0  0
   -1.0937    2.7969    3.3784 N   0  0  0  0  0  0
    0.1241    0.9549    2.8265 O   0  0  0  0  0  0
   -1.0670    2.6657    4.8374 C   0  0  0  0  0  0
   -2.0071    1.5762    5.4138 C   0  0  0  0  0  0
   -2.0081    1.5159    6.9541 C   0  0  0  0  0  0
   -0.5878    1.4424    7.5385 C   0  0  0  0  0  0
    0.2813    2.6103    7.0436 C   0  0  0  0  0  0
    0.3350    2.6865    5.5051 C   0  0  0  0  0  0
   -1.7449    5.6904   -1.1399 H   0  0  0  0  0  0
   -0.3776    1.2418   -2.9826 H   0  0  0  0  0  0
   -0.9675    3.1091   -4.4810 H   0  0  0  0  0  0
   -1.6369    5.2855   -3.5819 H   0  0  0  0  0  0
   -1.2757    4.3110    1.3477 H   0  0  0  0  0  0
   -1.8441    3.3680    3.0189 H   0  0  0  0  0  0
   -1.5116    3.6081    5.1621 H   0  0  0  0  0  0
   -3.0267    1.7307    5.0580 H   0  0  0  0  0  0
   -1.6884    0.6013    5.0417 H   0  0  0  0  0  0
   -2.5144    2.3984    7.3484 H   0  0  0  0  0  0
   -2.5920    0.6581    7.2898 H   0  0  0  0  0  0
   -0.6338    1.4497    8.6281 H   0  0  0  0  0  0
   -0.1241    0.4953    7.2584 H   0  0  0  0  0  0
   -0.1142    3.5475    7.4381 H   0  0  0  0  0  0
    1.2912    2.5165    7.4446 H   0  0  0  0  0  0
    0.9156    1.8313    5.1580 H   0  0  0  0  0  0
    0.8823    3.5812    5.2055 H   0  0  0  0  0  0
    0.0099    0.0898   -0.1301 C   0  0  0  0  0  0
    1.5483   -0.0632   -0.1332 C   0  0  2  0  0  0
    2.0984    0.5221   -1.2991 O   0  0  0  0  0  0
    2.0217   -1.5360   -0.0241 C   0  0  0  0  0  0
    1.5746   -2.4888   -1.1529 C   0  0  0  0  0  0
    3.3951   -1.7669    0.5687 C   0  0  0  0  0  0
    2.1531   -2.1144    1.3673 C   0  0  0  0  0  0
    1.9484    0.5014    0.7113 H   0  0  0  0  0  0
   -0.3953   -0.4825    0.7048 H   0  0  0  0  0  0
   -0.4151   -0.3889   -1.0131 H   0  0  0  0  0  0
    1.8041    1.4348   -1.3460 H   0  0  0  0  0  0
    1.9873   -3.4904   -1.0267 H   0  0  0  0  0  0
    1.9003   -2.1263   -2.1280 H   0  0  0  0  0  0
    0.4899   -2.5918   -1.1776 H   0  0  0  0  0  0
    4.0115   -2.5730    0.1699 H   0  0  0  0  0  0
    3.9918   -0.9038    0.8655 H   0  0  0  0  0  0
    1.8790   -1.4934    2.2211 H   0  0  0  0  0  0
    1.9005   -3.1632    1.5253 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 43  1  0  0  0
 38 46  1  0  0  0
 39 42  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 40 47  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
M  END
> <s_m_entry_id>
7799

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34130.917930562

> <r_psp_Prime_Solv_GB>
-5189.00962241865

> <r_psp_Prime_Coulomb>
-26473.4278035506

> <r_psp_Prime_vdW>
-4056.77772101444

> <r_psp_Prime_Covalent>
4415.64574594715

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2180.299354529

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.796641008849

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.337018528762

> <r_psp_Prime_Bond_SGB>
49971.4287434704

> <r_psp_Prime_Angle_Covalent>
2225.08000201354

> <r_psp_Prime_Angle_SGB>
-21650.1389081762

> <r_psp_Prime_Torsion_Covalent>
1723.22872540485

> <r_psp_Prime_NB14_LJ>
4239.65276082356

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25610.4606155613

> <r_psp_Prime_NB14_SGB>
-15632.4910612367

> <r_psp_Prime_NBShort_LJ>
-7881.34351065337

> <r_psp_Prime_NBShort_Lipo>
-2180.299354529

> <r_psp_Prime_NBShort_Elec>
-53098.5925219755

> <r_psp_Prime_NBShort_SGB>
18030.4702681589

> <r_psp_Prime_NBLong_LJ>
-415.086971184623

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1014.70410286356

> <r_psp_Prime_NBLong_SGB>
-1165.89590689634

> <r_psp_Prime_Self_SGB>
-34742.3827577388

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
723

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NASF0oW09IXSlDMyhbQ0gzXSlbQ0gyXVtDSDJdMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
25.869181

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,107142142-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
494

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-9.6130052401526

> <r_i_glide_ligand_efficiency>
-0.384520209606104

> <r_i_glide_ligand_efficiency_sa>
-1.1243439123832

> <r_i_glide_ligand_efficiency_ln>
-2.2785703204367

> <r_i_glide_gscore>
-9.6130052401526

> <r_i_glide_evdw>
-39.757007598877

> <r_i_glide_ecoul>
-2.83286833763123

> <r_i_glide_energy>
-42.5898759365082

> <r_i_glide_einternal>
10.5572862625122

> <r_i_glide_emodel>
-62.0657790533926

> <i_i_glide_confnum>
89

> <i_i_glide_posenum>
140

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
107142142

> <s_rge_R1_s_m_title>
107142142

> <s_rge_R1_s_m_entry_id>
16331

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.209

> <s_rge_R1_s_m_smiles>
[*]CC(O)C1(C)CC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
136

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
209

> <r_rge_R1_r_sd_MW>
100.1589

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.1134

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(O)C1(C)CC1

> <i_rge_R1_i_sd_canvasUID>
154

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(O)C1(C)CC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
acb089e82a222ef830bf588c2d3e264b1326217e9ca69aa5cebb37b5

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-43.7431009412394

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.66091299248001

> <r_psp_MMGBSA_dG_Bind_Covalent>
8.73241482680351

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.699035925668454

> <r_psp_MMGBSA_dG_Bind_Lipo>
-27.8372439756599

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
26.4871772516071

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.7655001257449

> <r_psp_Lig_Strain_Energy>
15.0306131427799

> <r_psp_Lig_Strain_Coulomb>
8.17608667152689

> <r_psp_Lig_Strain_Covalent>
8.73261569491626

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.238121119458195

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-2.36653575806793

> <r_psp_Lig_Strain_vdW>
0.726567653862965

> <r_psp_Ligand_Energy>
8.07621111305403

> <r_psp_Ligand_Coulomb>
-10.8510766151607

> <r_psp_Ligand_Covalent>
16.50680529894

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.93747821585714

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-8.94501930766634

> <r_psp_Ligand_vdW>
13.3029799527983

> <r_psp_Complex_Energy>
-34130.917930562

> <r_psp_Complex_Coulomb>
-26473.4278035506

> <r_psp_Complex_Covalent>
4415.64574594715

> <r_psp_Complex_Hbond>
-550.796641008849

> <r_psp_Complex_Lipo>
-2180.299354529

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.00962241865

> <r_psp_Complex_vdW>
-4056.77772101444

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-58.7737140839672

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-11.8369996640467

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.699035925668227

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-27.5991228561966

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.8537130096765

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-47.4920677796126

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.74972403764958

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.62458605647436

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.3684257980278

> <r_i_glide_lipo>
-5.74352538701856

> <r_i_glide_hbond>
-0.17731872219495

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.25965234618231

> <r_i_glide_erotb>
0.980271845831755

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
33

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   340.464

> <r_qp_dipole>
     7.617

> <r_qp_SASA>
   661.874

> <r_qp_FOSA>
   429.681

> <r_qp_FISA>
    62.962

> <r_qp_PISA>
   169.231

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1176.713

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0493044

> <r_qp_ACxDN^.5/SA>
   0.0109909

> <r_qp_glob>
   0.8143985

> <r_qp_QPpolrz>
    38.702

> <r_qp_QPlogPC16>
    11.469

> <r_qp_QPlogPoct>
    19.482

> <r_qp_QPlogPw>
    10.099

> <r_qp_QPlogPo/w>
     4.277

> <r_qp_QPlogS>
    -5.478

> <r_qp_CIQPlogS>
    -4.577

> <r_qp_QPlogHERG>
    -5.342

> <r_qp_QPPCaco>
  2505.155

> <r_qp_QPlogBB>
    -0.431

> <r_qp_QPPMDCK>
  1334.882

> <r_qp_QPlogKp>
    -1.508

> <r_qp_IP(eV)>
     8.510

> <r_qp_EA(eV)>
     0.549

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.578

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    66.612

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0352176486549804

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,107153614
                    3D
 Structure written by MMmdl.
 53 56  0  0  1  0            999 V2000
   -3.3187    1.7150   -0.2482 C   0  0  0  0  0  0
   -2.2591    0.8039   -0.1784 C   0  0  0  0  0  0
   -0.8969    1.2127   -0.1278 C   0  0  0  0  0  0
   -0.6134    2.5899   -0.1527 C   0  0  0  0  0  0
   -1.6652    3.5014   -0.2242 C   0  0  0  0  0  0
   -2.9877    3.0696   -0.2702 C   0  0  0  0  0  0
   -0.0829    0.0250   -0.0556 C   0  0  0  0  0  0
   -0.9639   -1.0644   -0.0828 C   0  0  0  0  0  0
   -2.2507   -0.5690   -0.1392 N   0  0  0  0  0  0
   -0.6612   -2.4794    0.0180 C   0  0  0  0  0  0
   -1.6716   -3.3072   -0.3195 N   0  0  0  0  0  0
    0.4486   -2.8768    0.3754 O   0  0  0  0  0  0
   -1.6282   -4.7706   -0.2804 C   0  0  0  0  0  0
   -1.5654   -5.3851    1.1438 C   0  0  0  0  0  0
   -1.5747   -6.9265    1.1548 C   0  0  0  0  0  0
   -2.7243   -7.5096    0.3176 C   0  0  0  0  0  0
   -2.6919   -6.9727   -1.1226 C   0  0  0  0  0  0
   -2.7080   -5.4321   -1.1711 C   0  0  0  0  0  0
   -4.3495    1.3938   -0.2842 H   0  0  0  0  0  0
    0.4060    2.9446   -0.1185 H   0  0  0  0  0  0
   -1.4510    4.5600   -0.2440 H   0  0  0  0  0  0
   -3.7782    3.8039   -0.3243 H   0  0  0  0  0  0
   -3.0566   -1.1771   -0.1453 H   0  0  0  0  0  0
   -2.5667   -2.9009   -0.5470 H   0  0  0  0  0  0
   -0.6850   -5.0578   -0.7531 H   0  0  0  0  0  0
   -0.6794   -5.0328    1.6739 H   0  0  0  0  0  0
   -2.4302   -5.0408    1.7133 H   0  0  0  0  0  0
   -0.6234   -7.2955    0.7680 H   0  0  0  0  0  0
   -1.6429   -7.2884    2.1815 H   0  0  0  0  0  0
   -2.6632   -8.5985    0.3099 H   0  0  0  0  0  0
   -3.6799   -7.2602    0.7812 H   0  0  0  0  0  0
   -1.7955   -7.3399   -1.6249 H   0  0  0  0  0  0
   -3.5376   -7.3697   -1.6855 H   0  0  0  0  0  0
   -3.6927   -5.0990   -0.8384 H   0  0  0  0  0  0
   -2.5961   -5.1038   -2.2058 H   0  0  0  0  0  0
    2.9854    0.1069    4.2688 C   0  0  0  0  0  0
    3.1033    0.9774    2.9939 C   0  0  1  0  0  0
    3.9359    2.0790    3.2959 O   0  0  0  0  0  0
    3.4470    0.1631    1.7271 C   0  0  0  0  0  0
    1.9357    0.0165    1.4898 C   0  0  2  0  0  0
    1.4354    0.0215    0.0336 C   0  0  0  0  0  0
    1.7411    1.2864    2.3353 C   0  0  0  0  0  0
    2.3542   -0.7702    4.1245 H   0  0  0  0  0  0
    2.5580    0.6766    5.0948 H   0  0  0  0  0  0
    3.9639   -0.2525    4.5900 H   0  0  0  0  0  0
    4.0098    2.6272    2.5114 H   0  0  0  0  0  0
    3.9678    0.7833    0.9940 H   0  0  0  0  0  0
    4.0311   -0.7438    1.8885 H   0  0  0  0  0  0
    1.5297   -0.8728    1.9774 H   0  0  0  0  0  0
    1.8509   -0.8434   -0.4839 H   0  0  0  0  0  0
    1.8476    0.8828   -0.4936 H   0  0  0  0  0  0
    0.8843    1.3277    3.0088 H   0  0  0  0  0  0
    1.7857    2.2221    1.7743 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 38 46  1  0  0  0
 39 40  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 49  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
M  END
> <s_m_entry_id>
7853

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34122.5925006883

> <r_psp_Prime_Solv_GB>
-5197.56599444377

> <r_psp_Prime_Coulomb>
-26511.1108108499

> <r_psp_Prime_vdW>
-4027.11833267837

> <r_psp_Prime_Covalent>
4442.77989198762

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2182.55459260813

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.681361805495

> <r_psp_Prime_Packing>
-55.9334087299011

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.310301841072

> <r_psp_Prime_Bond_SGB>
49970.970896061

> <r_psp_Prime_Angle_Covalent>
2235.36878280131

> <r_psp_Prime_Angle_SGB>
-21661.0166196864

> <r_psp_Prime_Torsion_Covalent>
1739.10080734524

> <r_psp_Prime_NB14_LJ>
4241.06561992411

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25512.0201695609

> <r_psp_Prime_NB14_SGB>
-15607.5041209631

> <r_psp_Prime_NBShort_LJ>
-7852.79279818349

> <r_psp_Prime_NBShort_Lipo>
-2182.55459260813

> <r_psp_Prime_NBShort_Elec>
-53037.5141707241

> <r_psp_Prime_NBShort_SGB>
18010.5708818884

> <r_psp_Prime_NBLong_LJ>
-415.391154418996

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1014.38319031339

> <r_psp_Prime_NBLong_SGB>
-1170.8398604932

> <r_psp_Prime_Self_SGB>
-34739.7471712505

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
777

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NASF0oW0NIMl0zKVtDSDJdW0NAQF0zKFtDSDNdKVtPSF0pYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
40.853193

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,107153614-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
505

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-7.45728546208527

> <r_i_glide_ligand_efficiency>
-0.298291418483411

> <r_i_glide_ligand_efficiency_sa>
-0.872209397866326

> <r_i_glide_ligand_efficiency_ln>
-1.76760013132604

> <r_i_glide_gscore>
-7.45728546208527

> <r_i_glide_evdw>
-31.1378803253174

> <r_i_glide_ecoul>
-0.920101344585419

> <r_i_glide_energy>
-32.0579816699028

> <r_i_glide_einternal>
3.55252552032471

> <r_i_glide_emodel>
-38.1217820163163

> <i_i_glide_confnum>
124

> <i_i_glide_posenum>
325

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
107153614

> <s_rge_R1_s_m_title>
107153614

> <s_rge_R1_s_m_entry_id>
16336

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.210

> <s_rge_R1_s_m_smiles>
[*]C[C@H](C1)CC1(C)O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
137

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
210

> <r_rge_R1_r_sd_MW>
100.1589

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.0447

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC1(O)C[C@H](C)C1

> <i_rge_R1_i_sd_canvasUID>
155

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC1(O)C[C@H](C)C1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
227606bffb008732ed01223e98833fc4483cfee32e3933a97901ca93

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-19.8495877760433

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.68215814120413

> <r_psp_MMGBSA_dG_Bind_Covalent>
16.0158028521064

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.583756722313638

> <r_psp_MMGBSA_dG_Bind_Lipo>
-28.5836702062684

> <r_psp_MMGBSA_dG_Bind_Packing>
-0.0887663026921857

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
15.4707909436174

> <r_psp_MMGBSA_dG_Bind_vdW>
-15.3978301992038

> <r_psp_Lig_Strain_Energy>
20.3983173517057

> <r_psp_Lig_Strain_Coulomb>
-0.383897713137877

> <r_psp_Lig_Strain_Covalent>
16.0160037202213

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.959324004763547

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.210007411147984

> <r_psp_Lig_Strain_vdW>
5.93554276053379

> <r_psp_Ligand_Energy>
-7.49187217842316

> <r_psp_Ligand_Coulomb>
-45.5128387656658

> <r_psp_Ligand_Covalent>
36.3575633141072

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-3.44629006438562

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-6.48500502479968

> <r_psp_Ligand_vdW>
11.5946983623206

> <r_psp_Complex_Energy>
-34122.5925006883

> <r_psp_Complex_Coulomb>
-26511.1108108499

> <r_psp_Complex_Covalent>
4442.77989198762

> <r_psp_Complex_Hbond>
-550.681361805495

> <r_psp_Complex_Lipo>
-2182.55459260813

> <r_psp_Complex_Packing>
-55.9334087299011

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5197.56599444377

> <r_psp_Complex_vdW>
-4027.11833267837

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-40.2479051276969

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.298260428106

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.00020086811400688

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.58375672231341

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-27.6243462015

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-0.0887663026922354

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
15.6807983547669

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-21.3333729597421

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-0.793983511041733

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.1909752665626

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-4.70494714706694

> <r_i_glide_lipo>
-4.39182476891162

> <r_i_glide_hbond>
-0.106137905673122

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.08130677440664

> <r_i_glide_erotb>
0.816893204859796

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2286

> <s_rge_R1_s_st_AtomNumChirality_1>
5_ANS_4_6_7_14

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   340.464

> <r_qp_dipole>
     7.628

> <r_qp_SASA>
   666.267

> <r_qp_FOSA>
   412.012

> <r_qp_FISA>
    90.693

> <r_qp_PISA>
   163.562

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1177.310

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0494234

> <r_qp_ACxDN^.5/SA>
   0.0084488

> <r_qp_glob>
   0.8093024

> <r_qp_QPpolrz>
    39.313

> <r_qp_QPlogPC16>
    11.633

> <r_qp_QPlogPoct>
    19.327

> <r_qp_QPlogPw>
     9.544

> <r_qp_QPlogPo/w>
     4.432

> <r_qp_QPlogS>
    -5.967

> <r_qp_CIQPlogS>
    -4.834

> <r_qp_QPlogHERG>
    -5.398

> <r_qp_QPPCaco>
  1367.295

> <r_qp_QPlogBB>
    -0.661

> <r_qp_QPPMDCK>
   693.747

> <r_qp_QPlogKp>
    -2.135

> <r_qp_IP(eV)>
     8.440

> <r_qp_EA(eV)>
     0.467

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.766

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    69.901

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00269364875748513

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,107153614
                    3D
 Structure written by MMmdl.
 53 56  0  0  1  0            999 V2000
   -3.3603    1.6170   -0.0594 C   0  0  0  0  0  0
   -2.2821    0.7251   -0.0483 C   0  0  0  0  0  0
   -0.9266    1.1564   -0.0237 C   0  0  0  0  0  0
   -0.6706    2.5396   -0.0235 C   0  0  0  0  0  0
   -1.7404    3.4329   -0.0357 C   0  0  0  0  0  0
   -3.0556    2.9777   -0.0508 C   0  0  0  0  0  0
   -0.0891   -0.0189   -0.0088 C   0  0  0  0  0  0
   -0.9541   -1.1246   -0.0462 C   0  0  0  0  0  0
   -2.2490   -0.6469   -0.0650 N   0  0  0  0  0  0
   -0.6329   -2.5417   -0.0938 C   0  0  0  0  0  0
   -1.6907   -3.3750   -0.0018 N   0  0  0  0  0  0
    0.5271   -2.9394   -0.2052 O   0  0  0  0  0  0
   -1.6399   -4.8376   -0.0557 C   0  0  0  0  0  0
   -2.8964   -5.5078    0.5517 C   0  0  0  0  0  0
   -2.8734   -7.0474    0.4811 C   0  0  0  0  0  0
   -2.5744   -7.5610   -0.9366 C   0  0  0  0  0  0
   -1.2635   -6.9693   -1.4784 C   0  0  0  0  0  0
   -1.2553   -5.4283   -1.4391 C   0  0  0  0  0  0
   -4.3851    1.2764   -0.0772 H   0  0  0  0  0  0
    0.3413    2.9149   -0.0207 H   0  0  0  0  0  0
   -1.5467    4.4957   -0.0352 H   0  0  0  0  0  0
   -3.8609    3.6978   -0.0605 H   0  0  0  0  0  0
   -3.0448   -1.2672   -0.0934 H   0  0  0  0  0  0
   -2.6147   -2.9707    0.0213 H   0  0  0  0  0  0
   -0.8304   -5.1369    0.6151 H   0  0  0  0  0  0
   -3.0244   -5.1972    1.5897 H   0  0  0  0  0  0
   -3.7774   -5.1634    0.0077 H   0  0  0  0  0  0
   -2.1187   -7.4294    1.1703 H   0  0  0  0  0  0
   -3.8275   -7.4478    0.8263 H   0  0  0  0  0  0
   -2.5168   -8.6502   -0.9328 H   0  0  0  0  0  0
   -3.3982   -7.3009   -1.6032 H   0  0  0  0  0  0
   -0.4260   -7.3488   -0.8908 H   0  0  0  0  0  0
   -1.0959   -7.3135   -2.4998 H   0  0  0  0  0  0
   -1.9674   -5.0703   -2.1844 H   0  0  0  0  0  0
   -0.2715   -5.0722   -1.7473 H   0  0  0  0  0  0
    1.4362    0.0116    0.0388 C   0  0  0  0  0  0
    2.0219    0.0363    1.4748 C   0  0  2  0  0  0
    1.6201   -1.1250    2.1902 O   0  0  0  0  0  0
    1.8404    1.3648    2.2514 C   0  0  0  0  0  0
    3.2449    1.1146    2.8216 C   0  0  2  0  0  0
    4.1232    2.3314    3.1437 C   0  0  0  0  0  0
    3.5427    0.3232    1.5383 C   0  0  0  0  0  0
    1.8611   -0.8365   -0.4972 H   0  0  0  0  0  0
    1.7964    0.8782   -0.5173 H   0  0  0  0  0  0
    2.0140   -1.0933    3.0647 H   0  0  0  0  0  0
    1.8133    2.2385    1.5971 H   0  0  0  0  0  0
    1.0288    1.4029    2.9792 H   0  0  0  0  0  0
    3.2310    0.4813    3.7125 H   0  0  0  0  0  0
    4.1827    3.0113    2.2930 H   0  0  0  0  0  0
    5.1407    2.0273    3.3903 H   0  0  0  0  0  0
    3.7192    2.8956    3.9846 H   0  0  0  0  0  0
    4.2011   -0.5391    1.6506 H   0  0  0  0  0  0
    3.8860    0.9643    0.7222 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 38 45  1  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 48  1  0  0  0
 41 49  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
M  END
> <s_m_entry_id>
7894

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34121.325617763

> <r_psp_Prime_Solv_GB>
-5189.53008534447

> <r_psp_Prime_Coulomb>
-26499.1682754201

> <r_psp_Prime_vdW>
-4044.69045104032

> <r_psp_Prime_Covalent>
4438.73706580258

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2180.2675821342

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.15375563897

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.337305481428

> <r_psp_Prime_Bond_SGB>
49977.2760532948

> <r_psp_Prime_Angle_Covalent>
2235.81252456464

> <r_psp_Prime_Angle_SGB>
-21660.1519902938

> <r_psp_Prime_Torsion_Covalent>
1734.58723575651

> <r_psp_Prime_NB14_LJ>
4241.05987241234

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25535.6882165008

> <r_psp_Prime_NB14_SGB>
-15616.7141613682

> <r_psp_Prime_NBShort_LJ>
-7870.29060144808

> <r_psp_Prime_NBShort_Lipo>
-2180.2675821342

> <r_psp_Prime_NBShort_Elec>
-53051.7272615608

> <r_psp_Prime_NBShort_SGB>
18018.2179109476

> <r_psp_Prime_NBLong_LJ>
-415.459722004583

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.8707696399

> <r_psp_Prime_NBLong_SGB>
-1163.77692194754

> <r_psp_Prime_Self_SGB>
-34744.3809759774

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
818

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NAXTMoW09IXSlbQ0gyXVtDQEhdKFtDSDNdKVtDSDJdMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
42.997952

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,107153614-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
501

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-6.61178419525552

> <r_i_glide_ligand_efficiency>
-0.264471367810221

> <r_i_glide_ligand_efficiency_sa>
-0.773318969896766

> <r_i_glide_ligand_efficiency_ln>
-1.56719099345904

> <r_i_glide_gscore>
-6.61178419525552

> <r_i_glide_evdw>
-34.7769012451172

> <r_i_glide_ecoul>
-0.818541288375854

> <r_i_glide_energy>
-35.595442533493

> <r_i_glide_einternal>
3.60975933074951

> <r_i_glide_emodel>
-43.1222259104831

> <i_i_glide_confnum>
64

> <i_i_glide_posenum>
333

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
107153614

> <s_rge_R1_s_m_title>
107153614

> <s_rge_R1_s_m_entry_id>
16334

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.210

> <s_rge_R1_s_m_smiles>
[*]CC1(O)C[C@H](C)C1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
137

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
210

> <r_rge_R1_r_sd_MW>
100.1589

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.0447

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC1(O)C[C@H](C)C1

> <i_rge_R1_i_sd_canvasUID>
155

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC1(O)C[C@H](C)C1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
90df7b5bde9c502d52b9d2b11f034f6785fbec0b7fa0ec4b8a93bab5

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-25.0106924659267

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-1.35704674986482

> <r_psp_MMGBSA_dG_Bind_Covalent>
15.3572554028597

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.056150555788804

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.9836435647412

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
23.130270590671

> <r_psp_MMGBSA_dG_Bind_vdW>
-35.1013775889778

> <r_psp_Lig_Strain_Energy>
19.7013994628418

> <r_psp_Lig_Strain_Coulomb>
1.80217711110175

> <r_psp_Lig_Strain_Covalent>
15.3574562709741

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.18508750339073

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.590059867265154

> <r_psp_Lig_Strain_vdW>
2.13679371689152

> <r_psp_Ligand_Energy>
-1.06388456330137

> <r_psp_Ligand_Coulomb>
-38.895414727235

> <r_psp_Ligand_Covalent>
32.9732845783121

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.75930623197561

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-6.10857557255238

> <r_psp_Ligand_vdW>
13.7261273901495

> <r_psp_Complex_Energy>
-34121.325617763

> <r_psp_Complex_Coulomb>
-26499.1682754201

> <r_psp_Complex_Covalent>
4438.73706580258

> <r_psp_Complex_Hbond>
-550.15375563897

> <r_psp_Complex_Lipo>
-2180.2675821342

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.53008534447

> <r_psp_Complex_vdW>
-4044.69045104032

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-44.712091928719

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.15922386100647

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.00020086811400688

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0561505557885766

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.7985560613456

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
22.5402107234077

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-37.2381713058739

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.00042769863707

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.5006415479556

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-5.92828362439609

> <r_i_glide_lipo>
-3.60750965971588

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.9595414848872

> <r_i_glide_erotb>
0.816893204859796

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2428

> <s_rge_R1_s_st_AtomNumChirality_1>
5_ANS_4_6_7_14

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   340.464

> <r_qp_dipole>
     4.672

> <r_qp_SASA>
   664.204

> <r_qp_FOSA>
   434.018

> <r_qp_FISA>
    67.746

> <r_qp_PISA>
   162.439

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1172.266

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0186194

> <r_qp_ACxDN^.5/SA>
   0.0084751

> <r_qp_glob>
   0.8094954

> <r_qp_QPpolrz>
    39.101

> <r_qp_QPlogPC16>
    11.415

> <r_qp_QPlogPoct>
    18.714

> <r_qp_QPlogPw>
     9.376

> <r_qp_QPlogPo/w>
     4.558

> <r_qp_QPlogS>
    -5.931

> <r_qp_CIQPlogS>
    -4.834

> <r_qp_QPlogHERG>
    -5.389

> <r_qp_QPPCaco>
  2256.639

> <r_qp_QPlogBB>
    -0.427

> <r_qp_QPPMDCK>
  1192.342

> <r_qp_QPlogKp>
    -1.716

> <r_qp_IP(eV)>
     8.290

> <r_qp_EA(eV)>
     0.312

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.752

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    66.221

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00768688897958824

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,107153614
                    3D
 Structure written by MMmdl.
 53 56  0  0  1  0            999 V2000
   -3.3081   -1.7249   -0.1657 C   0  0  0  0  0  0
   -2.2664   -0.7907   -0.1469 C   0  0  0  0  0  0
   -0.8947   -1.1737   -0.1071 C   0  0  0  0  0  0
   -0.5849   -2.5439   -0.0530 C   0  0  0  0  0  0
   -1.6200   -3.4769   -0.0696 C   0  0  0  0  0  0
   -2.9506   -3.0727   -0.1293 C   0  0  0  0  0  0
   -0.1203    0.0402   -0.1262 C   0  0  0  0  0  0
   -1.0143    1.1116   -0.0998 C   0  0  0  0  0  0
   -2.2897    0.5858   -0.1356 N   0  0  0  0  0  0
   -0.7296    2.5222    0.0405 C   0  0  0  0  0  0
   -1.7316    3.3458   -0.3286 N   0  0  0  0  0  0
    0.3622    2.9160    0.4531 O   0  0  0  0  0  0
   -1.6990    4.8089   -0.2737 C   0  0  0  0  0  0
   -2.7526    5.4726   -1.1928 C   0  0  0  0  0  0
   -2.7433    7.0129   -1.1348 C   0  0  0  0  0  0
   -2.8194    7.5413    0.3066 C   0  0  0  0  0  0
   -1.6960    6.9536    1.1759 C   0  0  0  0  0  0
   -1.6861    5.4123    1.1565 C   0  0  0  0  0  0
   -4.3453   -1.4254   -0.1966 H   0  0  0  0  0  0
    0.4401   -2.8783   -0.0036 H   0  0  0  0  0  0
   -1.3862   -4.5309   -0.0348 H   0  0  0  0  0  0
   -3.7270   -3.8237   -0.1389 H   0  0  0  0  0  0
   -3.1096    1.1748   -0.1203 H   0  0  0  0  0  0
   -2.6135    2.9352   -0.5967 H   0  0  0  0  0  0
   -0.7420    5.1038   -0.7124 H   0  0  0  0  0  0
   -2.6084    5.1510   -2.2253 H   0  0  0  0  0  0
   -3.7457    5.1341   -0.8926 H   0  0  0  0  0  0
   -1.8346    7.3868   -1.6092 H   0  0  0  0  0  0
   -3.5741    7.4100   -1.7194 H   0  0  0  0  0  0
   -2.7586    8.6303    0.3066 H   0  0  0  0  0  0
   -3.7886    7.2888    0.7395 H   0  0  0  0  0  0
   -0.7333    7.3241    0.8203 H   0  0  0  0  0  0
   -1.7957    7.3102    2.2019 H   0  0  0  0  0  0
   -2.5694    5.0632    1.6937 H   0  0  0  0  0  0
   -0.8185    5.0573    1.7143 H   0  0  0  0  0  0
    1.7123    1.3833   -2.1586 C   0  0  0  0  0  0
    1.9428    0.0944   -1.3426 C   0  0  1  0  0  0
    1.2499    0.1225   -0.0789 O   0  0  0  0  0  0
    1.8775   -1.2306   -2.1425 C   0  0  0  0  0  0
    3.0124   -1.7222   -1.2328 C   0  0  1  0  0  0
    4.0331   -2.7040   -1.8218 C   0  0  0  0  0  0
    3.4261   -0.2502   -1.0769 C   0  0  0  0  0  0
    2.3099    1.3902   -3.0704 H   0  0  0  0  0  0
    1.9897    2.2667   -1.5840 H   0  0  0  0  0  0
    0.6694    1.4864   -2.4576 H   0  0  0  0  0  0
    0.9451   -1.7894   -2.1164 H   0  0  0  0  0  0
    2.1616   -1.0901   -3.1883 H   0  0  0  0  0  0
    2.6487   -2.1541   -0.2972 H   0  0  0  0  0  0
    4.4439   -2.3297   -2.7600 H   0  0  0  0  0  0
    3.5727   -3.6705   -2.0288 H   0  0  0  0  0  0
    4.8682   -2.8595   -1.1384 H   0  0  0  0  0  0
    4.0861    0.1250   -1.8628 H   0  0  0  0  0  0
    3.8215    0.0443   -0.1041 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 48  1  0  0  0
 41 49  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
M  END
> <s_m_entry_id>
7986

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34127.9007966984

> <r_psp_Prime_Solv_GB>
-5190.85808981759

> <r_psp_Prime_Coulomb>
-26494.0803917892

> <r_psp_Prime_vdW>
-4045.11244818366

> <r_psp_Prime_Covalent>
4426.68641343261

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.03208469975

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.25166165322

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.969100877498

> <r_psp_Prime_Bond_SGB>
49973.6564171799

> <r_psp_Prime_Angle_Covalent>
2229.01213876173

> <r_psp_Prime_Angle_SGB>
-21661.8065367262

> <r_psp_Prime_Torsion_Covalent>
1730.70517379338

> <r_psp_Prime_NB14_LJ>
4241.82892321174

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25514.6773208641

> <r_psp_Prime_NB14_SGB>
-15612.1251857505

> <r_psp_Prime_NBShort_LJ>
-7871.94346211002

> <r_psp_Prime_NBShort_Lipo>
-2178.03208469975

> <r_psp_Prime_NBShort_Elec>
-53025.8563506764

> <r_psp_Prime_NBShort_SGB>
18016.5149845075

> <r_psp_Prime_NBLong_LJ>
-414.997909285372

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.09863802306

> <r_psp_Prime_NBLong_SGB>
-1166.25318521836

> <r_psp_Prime_Self_SGB>
-34740.8445838099

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
910

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE9bQ0BdMyhbQ0gzXSlbQ0gyXVtDQEBIXShbQ0gzXSlbQ0gyXTMpYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
41.694755

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,107153614-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
503

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.17724977547185

> <r_i_glide_ligand_efficiency>
-0.327089991018874

> <r_i_glide_ligand_efficiency_sa>
-0.956416934704879

> <r_i_glide_ligand_efficiency_ln>
-1.93825324918808

> <r_i_glide_gscore>
-8.17724977547185

> <r_i_glide_evdw>
-37.9635925292969

> <r_i_glide_ecoul>
-1.20919001102448

> <r_i_glide_energy>
-39.1727825403214

> <r_i_glide_einternal>
3.60351824760437

> <r_i_glide_emodel>
-54.0520770306356

> <i_i_glide_confnum>
321

> <i_i_glide_posenum>
41

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
107153614

> <s_rge_R1_s_m_title>
107153614

> <s_rge_R1_s_m_entry_id>
16335

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.210

> <s_rge_R1_s_m_smiles>
[*]OC1(C)C[C@H](C)C1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
137

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
210

> <r_rge_R1_r_sd_MW>
100.1589

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.0447

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC1(O)C[C@H](C)C1

> <i_rge_R1_i_sd_canvasUID>
155

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC1(O)C[C@H](C)C1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
55c87cb7a1f4c4e9816fb74be6d38c4225672e40727c454ab21335db

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-38.1134666033831

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.73559652590484

> <r_psp_MMGBSA_dG_Bind_Covalent>
0.462747858617149

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.154056570039302

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.3876026024327

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
26.4286486905321

> <r_psp_MMGBSA_dG_Bind_vdW>
-33.7276074540632

> <r_psp_Lig_Strain_Energy>
8.31446442994567

> <r_psp_Lig_Strain_Coulomb>
0.182427962974746

> <r_psp_Lig_Strain_Covalent>
0.462948726729962

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0889165008062913

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.367836005513496

> <r_psp_Lig_Strain_vdW>
7.21233523392117

> <r_psp_Ligand_Energy>
5.46371063881764

> <r_psp_Ligand_Coulomb>
-29.4289813202962

> <r_psp_Ligand_Covalent>
35.8171397525827

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.11984975983494

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.7349581455321

> <r_psp_Ligand_vdW>
11.9303601118982

> <r_psp_Complex_Energy>
-34127.9007966984

> <r_psp_Complex_Coulomb>
-26494.0803917892

> <r_psp_Complex_Covalent>
4426.68641343261

> <r_psp_Complex_Hbond>
-550.25166165322

> <r_psp_Complex_Lipo>
-2178.03208469975

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.85808981759

> <r_psp_Complex_vdW>
-4045.11244818366

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-46.4279310332786

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.91802448891758

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.154056570039074

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.4765191032338

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
26.0608126850202

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-40.9399426879891

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.52453866413533

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.28680799620299

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.03403375342857

> <r_i_glide_lipo>
-4.95247603382522

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.96210881838791

> <r_i_glide_erotb>
0.816893204859796

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1618

> <s_rge_R1_s_st_AtomNumChirality_1>
5_ANS_4_6_7_14

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   340.464

> <r_qp_dipole>
     6.918

> <r_qp_SASA>
   642.657

> <r_qp_FOSA>
   442.125

> <r_qp_FISA>
    44.603

> <r_qp_PISA>
   155.929

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1157.836

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0413359

> <r_qp_ACxDN^.5/SA>
   0.0071519

> <r_qp_glob>
   0.8297561

> <r_qp_QPpolrz>
    39.103

> <r_qp_QPlogPC16>
    10.838

> <r_qp_QPlogPoct>
    17.556

> <r_qp_QPlogPw>
     7.878

> <r_qp_QPlogPo/w>
     4.857

> <r_qp_QPlogS>
    -5.954

> <r_qp_CIQPlogS>
    -4.966

> <r_qp_QPlogHERG>
    -5.030

> <r_qp_QPPCaco>
  3740.532

> <r_qp_QPlogBB>
    -0.109

> <r_qp_QPPMDCK>
  2058.843

> <r_qp_QPlogKp>
    -1.408

> <r_qp_IP(eV)>
     8.386

> <r_qp_EA(eV)>
     0.452

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.881

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    53.820

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0147749805712363

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,107153614
                    3D
 Structure written by MMmdl.
 53 56  0  0  1  0            999 V2000
   -3.3526   -1.3761   -0.2746 C   0  0  0  0  0  0
   -2.2199   -0.5621   -0.1624 C   0  0  0  0  0  0
   -0.9079   -1.0965   -0.0138 C   0  0  0  0  0  0
   -0.7472   -2.4923   -0.0031 C   0  0  0  0  0  0
   -1.8730   -3.3051   -0.1219 C   0  0  0  0  0  0
   -3.1458   -2.7557   -0.2511 C   0  0  0  0  0  0
   -0.0115    0.0211    0.1007 C   0  0  0  0  0  0
   -0.7637    1.1865   -0.0794 C   0  0  0  0  0  0
   -2.0851    0.8089   -0.1759 N   0  0  0  0  0  0
   -0.3619    2.5749   -0.0910 C   0  0  0  0  0  0
    0.9677    2.7717   -0.1609 N   0  0  0  0  0  0
   -1.1899    3.4869   -0.0388 O   0  0  0  0  0  0
    1.6471    4.0664   -0.2071 C   0  0  0  0  0  0
    3.1252    3.9860    0.2443 C   0  0  0  0  0  0
    3.8677    5.3348    0.1746 C   0  0  0  0  0  0
    3.7215    6.0073   -1.1998 C   0  0  0  0  0  0
    2.2426    6.1797   -1.5810 C   0  0  0  0  0  0
    1.4653    4.8494   -1.5346 C   0  0  0  0  0  0
   -4.3452   -0.9648   -0.3840 H   0  0  0  0  0  0
    0.2333   -2.9332    0.1011 H   0  0  0  0  0  0
   -1.7566   -4.3790   -0.1118 H   0  0  0  0  0  0
   -3.9961   -3.4161   -0.3399 H   0  0  0  0  0  0
   -2.8245    1.4899   -0.2751 H   0  0  0  0  0  0
    1.5577    1.9587   -0.2679 H   0  0  0  0  0  0
    1.1711    4.6876    0.5562 H   0  0  0  0  0  0
    3.1883    3.5917    1.2597 H   0  0  0  0  0  0
    3.6529    3.2820   -0.4014 H   0  0  0  0  0  0
    3.4792    6.0009    0.9466 H   0  0  0  0  0  0
    4.9235    5.1890    0.4054 H   0  0  0  0  0  0
    4.2191    6.9778   -1.1937 H   0  0  0  0  0  0
    4.2285    5.4079   -1.9576 H   0  0  0  0  0  0
    1.7756    6.8933   -0.9004 H   0  0  0  0  0  0
    2.1659    6.6179   -2.5769 H   0  0  0  0  0  0
    1.8167    4.2273   -2.3594 H   0  0  0  0  0  0
    0.4087    5.0495   -1.7179 H   0  0  0  0  0  0
    3.4379    0.0417    1.3609 C   0  0  0  0  0  0
    1.9133   -0.0836    1.5748 C   0  0  1  0  0  0
    1.3515   -0.0597    0.2475 O   0  0  0  0  0  0
    1.4725   -1.2542    2.4873 C   0  0  0  0  0  0
    1.5414   -0.2520    3.6521 C   0  0  2  0  0  0
    0.5202   -0.4036    4.7874 C   0  0  0  0  0  0
    1.3211    0.8817    2.6364 C   0  0  0  0  0  0
    3.9933    0.0287    2.2987 H   0  0  0  0  0  0
    3.6835    0.9733    0.8509 H   0  0  0  0  0  0
    3.8138   -0.7783    0.7483 H   0  0  0  0  0  0
    0.4658   -1.6052    2.2676 H   0  0  0  0  0  0
    2.1558   -2.1027    2.5333 H   0  0  0  0  0  0
    2.5331   -0.2134    4.1089 H   0  0  0  0  0  0
   -0.4978   -0.4458    4.3980 H   0  0  0  0  0  0
    0.5713    0.4389    5.4774 H   0  0  0  0  0  0
    0.6925   -1.3208    5.3509 H   0  0  0  0  0  0
    1.8830    1.8011    2.8051 H   0  0  0  0  0  0
    0.2718    1.1202    2.4623 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 48  1  0  0  0
 41 49  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
M  END
> <s_m_entry_id>
7920

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34131.578308575

> <r_psp_Prime_Solv_GB>
-5189.06326948528

> <r_psp_Prime_Coulomb>
-26495.1205247286

> <r_psp_Prime_vdW>
-4053.10018061916

> <r_psp_Prime_Covalent>
4430.41173358077

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.30422335426

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.149309980841

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.128245535579

> <r_psp_Prime_Bond_SGB>
49975.2246548126

> <r_psp_Prime_Angle_Covalent>
2228.26354099356

> <r_psp_Prime_Angle_SGB>
-21662.9189411367

> <r_psp_Prime_Torsion_Covalent>
1735.01994705162

> <r_psp_Prime_NB14_LJ>
4240.12491835258

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25514.5235560379

> <r_psp_Prime_NB14_SGB>
-15611.5625057401

> <r_psp_Prime_NBShort_LJ>
-7877.97791992412

> <r_psp_Prime_NBShort_Lipo>
-2178.30422335426

> <r_psp_Prime_NBShort_Elec>
-53027.0468721056

> <r_psp_Prime_NBShort_SGB>
18016.8855001931

> <r_psp_Prime_NBLong_LJ>
-415.247179047626

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.40279133915

> <r_psp_Prime_NBLong_SGB>
-1164.7096555645

> <r_psp_Prime_Self_SGB>
-34741.9823220497

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
844

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE9bQ0BdMyhbQ0gzXSlbQ0gyXVtDQEhdKFtDSDNdKVtDSDJdMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
38.647372

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,107153614-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
502

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.26495561491537

> <r_i_glide_ligand_efficiency>
-0.330598224596615

> <r_i_glide_ligand_efficiency_sa>
-0.96667507190498

> <r_i_glide_ligand_efficiency_ln>
-1.95904216146811

> <r_i_glide_gscore>
-8.26495561491537

> <r_i_glide_evdw>
-37.5332870483398

> <r_i_glide_ecoul>
-0.994002044200897

> <r_i_glide_energy>
-38.5272890925407

> <r_i_glide_einternal>
4.48220682144165

> <r_i_glide_emodel>
-52.0149520998456

> <i_i_glide_confnum>
134

> <i_i_glide_posenum>
277

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
107153614

> <s_rge_R1_s_m_title>
107153614

> <s_rge_R1_s_m_entry_id>
16335

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.210

> <s_rge_R1_s_m_smiles>
[*]OC1(C)C[C@H](C)C1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
137

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
210

> <r_rge_R1_r_sd_MW>
100.1589

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.0447

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC1(O)C[C@H](C)C1

> <i_rge_R1_i_sd_canvasUID>
155

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC1(O)C[C@H](C)C1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
a960cfb5fb0d833ecc855446c17f2f5c35d0857ca2b9f8903bf07722

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-41.1735064670866

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.00305819887944

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.5662979692961

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0517048976604428

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.3347651595236

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
27.8201083721497

> <r_psp_MMGBSA_dG_Bind_vdW>
-41.170384552373

> <r_psp_Lig_Strain_Energy>
8.5270175400794

> <r_psp_Lig_Strain_Coulomb>
-0.109467898310207

> <r_psp_Lig_Strain_Covalent>
3.5664988374098

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.163305503262077

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.815183378381377

> <r_psp_Lig_Strain_vdW>
4.09149771933636

> <r_psp_Ligand_Energy>
4.84623862592213

> <r_psp_Ligand_Coulomb>
-30.2016525867361

> <r_psp_Ligand_Covalent>
36.4389097900615

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.44482585725999

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.3315974948428

> <r_psp_Ligand_vdW>
11.3854047746996

> <r_psp_Complex_Energy>
-34131.578308575

> <r_psp_Complex_Coulomb>
-26495.1205247286

> <r_psp_Complex_Covalent>
4430.41173358077

> <r_psp_Complex_Hbond>
-550.149309980841

> <r_psp_Complex_Lipo>
-2178.30422335426

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.06326948528

> <r_psp_Complex_vdW>
-4053.10018061916

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.7005240071157

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.8935903006095

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0517048976602155

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.4980706627807

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
27.0049249937701

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-45.2618822717141

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.64694025868346

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.47041038802519

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.7593549031211

> <r_i_glide_lipo>
-5.11295696626535

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.94312719446269

> <r_i_glide_erotb>
0.816893204859796

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1464

> <s_rge_R1_s_st_AtomNumChirality_1>
5_ANS_4_6_7_14

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   340.464

> <r_qp_dipole>
     3.025

> <r_qp_SASA>
   620.104

> <r_qp_FOSA>
   395.105

> <r_qp_FISA>
    57.854

> <r_qp_PISA>
   167.145

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1134.744

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0080639

> <r_qp_ACxDN^.5/SA>
   0.0074120

> <r_qp_glob>
   0.8484615

> <r_qp_QPpolrz>
    38.286

> <r_qp_QPlogPC16>
    10.813

> <r_qp_QPlogPoct>
    16.960

> <r_qp_QPlogPw>
     7.990

> <r_qp_QPlogPo/w>
     4.640

> <r_qp_QPlogS>
    -5.553

> <r_qp_CIQPlogS>
    -4.966

> <r_qp_QPlogHERG>
    -4.781

> <r_qp_QPPCaco>
  2800.745

> <r_qp_QPlogBB>
    -0.213

> <r_qp_QPPMDCK>
  1505.913

> <r_qp_QPlogKp>
    -1.613

> <r_qp_IP(eV)>
     8.381

> <r_qp_EA(eV)>
     0.510

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.825

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    53.634

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0232377256621708

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,107153614
                    3D
 Structure written by MMmdl.
 53 56  0  0  1  0            999 V2000
   -3.4981    1.6480   -0.1621 C   0  0  0  0  0  0
   -2.3627    0.8338   -0.0839 C   0  0  0  0  0  0
   -1.0429    1.3583    0.0021 C   0  0  0  0  0  0
   -0.8861    2.7561    0.0244 C   0  0  0  0  0  0
   -2.0131    3.5725   -0.0503 C   0  0  0  0  0  0
   -3.2899    3.0266   -0.1435 C   0  0  0  0  0  0
   -0.1250    0.2442    0.0466 C   0  0  0  0  0  0
   -0.9143   -0.9177    0.0446 C   0  0  0  0  0  0
   -2.2347   -0.5323   -0.0677 N   0  0  0  0  0  0
   -0.5028   -2.3107    0.0773 C   0  0  0  0  0  0
   -1.4933   -3.1956    0.3151 N   0  0  0  0  0  0
    0.6704   -2.6449   -0.0866 O   0  0  0  0  0  0
   -1.3468   -4.6518    0.3671 C   0  0  0  0  0  0
   -2.4805   -5.3458    1.1605 C   0  0  0  0  0  0
   -2.3589   -6.8819    1.1996 C   0  0  0  0  0  0
   -2.1838   -7.4869   -0.2026 C   0  0  0  0  0  0
   -0.9826   -6.8634   -0.9313 C   0  0  0  0  0  0
   -1.0740   -5.3263   -1.0039 C   0  0  0  0  0  0
   -4.4945    1.2368   -0.2304 H   0  0  0  0  0  0
    0.0953    3.2005    0.0968 H   0  0  0  0  0  0
   -1.8945    4.6460   -0.0365 H   0  0  0  0  0  0
   -4.1414    3.6887   -0.2007 H   0  0  0  0  0  0
   -2.9837   -1.2072   -0.1170 H   0  0  0  0  0  0
   -2.4369   -2.8472    0.3937 H   0  0  0  0  0  0
   -0.4506   -4.8478    0.9618 H   0  0  0  0  0  0
   -2.5152   -4.9617    2.1812 H   0  0  0  0  0  0
   -3.4373   -5.0997    0.6969 H   0  0  0  0  0  0
   -1.5076   -7.1609    1.8225 H   0  0  0  0  0  0
   -3.2387   -7.3102    1.6812 H   0  0  0  0  0  0
   -2.0531   -8.5671   -0.1275 H   0  0  0  0  0  0
   -3.0912   -7.3287   -0.7875 H   0  0  0  0  0  0
   -0.0624   -7.1450   -0.4167 H   0  0  0  0  0  0
   -0.9040   -7.2770   -1.9374 H   0  0  0  0  0  0
   -1.8852   -5.0714   -1.6878 H   0  0  0  0  0  0
   -0.1558   -4.9365   -1.4454 H   0  0  0  0  0  0
    1.3956    0.3777    0.1157 C   0  0  0  0  0  0
    2.0890    0.6694   -1.2546 C   0  0  2  0  0  0
    1.7024    1.9542   -1.7028 O   0  0  0  0  0  0
    1.9843   -0.4783   -2.2873 C   0  0  0  0  0  0
    3.2937   -1.0340   -1.7097 C   0  0  1  0  0  0
    4.2783   -1.6998   -2.6793 C   0  0  0  0  0  0
    3.6103    0.3884   -1.2242 C   0  0  0  0  0  0
    1.6556    1.1737    0.8151 H   0  0  0  0  0  0
    1.8275   -0.5098    0.5755 H   0  0  0  0  0  0
    2.1339    2.1245   -2.5430 H   0  0  0  0  0  0
    1.0909   -1.0994   -2.2341 H   0  0  0  0  0  0
    2.0633   -0.0924   -3.3063 H   0  0  0  0  0  0
    3.1252   -1.7288   -0.8845 H   0  0  0  0  0  0
    4.4956   -1.0513   -3.5287 H   0  0  0  0  0  0
    3.8692   -2.6299   -3.0745 H   0  0  0  0  0  0
    5.2251   -1.9223   -2.1866 H   0  0  0  0  0  0
    4.1377    1.0124   -1.9496 H   0  0  0  0  0  0
    4.0959    0.5043   -0.2543 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 38 45  1  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 48  1  0  0  0
 41 49  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
M  END
> <s_m_entry_id>
7909

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34133.2193621828

> <r_psp_Prime_Solv_GB>
-5188.49828234685

> <r_psp_Prime_Coulomb>
-26498.1090062303

> <r_psp_Prime_vdW>
-4054.04411374018

> <r_psp_Prime_Covalent>
4435.39673997938

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2180.90936079386

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.80280506342

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.528607180587

> <r_psp_Prime_Bond_SGB>
49976.588884705

> <r_psp_Prime_Angle_Covalent>
2235.40094720746

> <r_psp_Prime_Angle_SGB>
-21660.6096867601

> <r_psp_Prime_Torsion_Covalent>
1731.46718559134

> <r_psp_Prime_NB14_LJ>
4241.5348906975

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25536.8133763637

> <r_psp_Prime_NB14_SGB>
-15614.6911256116

> <r_psp_Prime_NBShort_LJ>
-7880.43647495206

> <r_psp_Prime_NBShort_Lipo>
-2180.90936079386

> <r_psp_Prime_NBShort_Elec>
-53050.6228686576

> <r_psp_Prime_NBShort_SGB>
18021.1201140738

> <r_psp_Prime_NBLong_LJ>
-415.142529485619

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1015.70048606359

> <r_psp_Prime_NBLong_SGB>
-1165.99330745456

> <r_psp_Prime_Self_SGB>
-34744.9131612994

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
833

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NAXTMoW09IXSlbQ0gyXVtDQEBIXShbQ0gzXSlbQ0gyXTMpYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
41.052112

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,107153614-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
500

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-9.57032388352127

> <r_i_glide_ligand_efficiency>
-0.382812955340851

> <r_i_glide_ligand_efficiency_sa>
-1.11935187063332

> <r_i_glide_ligand_efficiency_ln>
-2.26845355985804

> <r_i_glide_gscore>
-9.57032388352127

> <r_i_glide_evdw>
-39.6798477172852

> <r_i_glide_ecoul>
-2.46569013595581

> <r_i_glide_energy>
-42.145537853241

> <r_i_glide_einternal>
7.31611490249634

> <r_i_glide_emodel>
-62.1760209812321

> <i_i_glide_confnum>
43

> <i_i_glide_posenum>
28

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
107153614

> <s_rge_R1_s_m_title>
107153614

> <s_rge_R1_s_m_entry_id>
16334

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.210

> <s_rge_R1_s_m_smiles>
[*]CC1(O)C[C@H](C)C1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
137

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
210

> <r_rge_R1_r_sd_MW>
100.1589

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.0447

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC1(O)C[C@H](C)C1

> <i_rge_R1_i_sd_canvasUID>
155

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC1(O)C[C@H](C)C1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
0b8d4452633c03e0e32ae4ac1d925a471cbb828bdf88cf46bad2d802

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-45.0659641544698

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-14.1639399865962

> <r_psp_MMGBSA_dG_Bind_Covalent>
13.1154246977994

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.705199980239399

> <r_psp_MMGBSA_dG_Bind_Lipo>
-28.1855679642817

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.391048180164

> <r_psp_MMGBSA_dG_Bind_vdW>
-43.5177291012169

> <r_psp_Lig_Strain_Energy>
13.9525702361577

> <r_psp_Lig_Strain_Coulomb>
-2.79610646847523

> <r_psp_Lig_Strain_Covalent>
13.1156255659132

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.236337799569881

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.910328736399606

> <r_psp_Lig_Strain_vdW>
4.77971767468925

> <r_psp_Ligand_Energy>
7.09764270542925

> <r_psp_Ligand_Coulomb>
-25.0292523007478

> <r_psp_Ligand_Covalent>
31.8747894601701

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.19916049209748

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.3375501644194

> <r_psp_Ligand_vdW>
12.7888162025238

> <r_psp_Complex_Energy>
-34133.2193621828

> <r_psp_Complex_Coulomb>
-26498.1090062303

> <r_psp_Complex_Covalent>
4435.39673997938

> <r_psp_Complex_Hbond>
-550.80280506342

> <r_psp_Complex_Lipo>
-2180.90936079386

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.49828234685

> <r_psp_Complex_vdW>
-4054.04411374018

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-59.018534390576

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-11.3678335181612

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.705199980239172

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-27.9492301647069

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
29.3013769165655

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.2974467759109

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.80263856617879

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.70395784926819

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.681984022575

> <r_i_glide_lipo>
-5.85626982731726

> <r_i_glide_hbond>
-0.133511599642

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.04358975516418

> <r_i_glide_erotb>
0.816893204859796

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
40

> <s_rge_R1_s_st_AtomNumChirality_1>
5_ANS_4_6_7_14

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   340.464

> <r_qp_dipole>
     5.069

> <r_qp_SASA>
   652.039

> <r_qp_FOSA>
   427.399

> <r_qp_FISA>
    57.526

> <r_qp_PISA>
   167.115

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1167.823

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0220041

> <r_qp_ACxDN^.5/SA>
   0.0086332

> <r_qp_glob>
   0.8225124

> <r_qp_QPpolrz>
    38.968

> <r_qp_QPlogPC16>
    11.328

> <r_qp_QPlogPoct>
    18.721

> <r_qp_QPlogPw>
     9.309

> <r_qp_QPlogPo/w>
     4.612

> <r_qp_QPlogS>
    -5.716

> <r_qp_CIQPlogS>
    -4.834

> <r_qp_QPlogHERG>
    -5.201

> <r_qp_QPPCaco>
  2820.867

> <r_qp_QPlogBB>
    -0.305

> <r_qp_QPPMDCK>
  1517.610

> <r_qp_QPlogKp>
    -1.511

> <r_qp_IP(eV)>
     8.261

> <r_qp_EA(eV)>
     0.306

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.746

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    64.830

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0201974274783725

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,107153614
                    3D
 Structure written by MMmdl.
 53 56  0  0  1  0            999 V2000
   -3.4238    1.6922   -0.0332 C   0  0  0  0  0  0
   -2.3439    0.8027   -0.0104 C   0  0  0  0  0  0
   -0.9910    1.2388    0.0524 C   0  0  0  0  0  0
   -0.7378    2.6214    0.0914 C   0  0  0  0  0  0
   -1.8097    3.5117    0.0686 C   0  0  0  0  0  0
   -3.1227    3.0535    0.0080 C   0  0  0  0  0  0
   -0.1505    0.0675    0.0622 C   0  0  0  0  0  0
   -1.0077   -1.0406    0.0057 C   0  0  0  0  0  0
   -2.3046   -0.5698   -0.0420 N   0  0  0  0  0  0
   -0.6684   -2.4522   -0.0395 C   0  0  0  0  0  0
   -1.7177   -3.2995    0.0055 N   0  0  0  0  0  0
    0.5003   -2.8313   -0.1267 O   0  0  0  0  0  0
   -1.6386   -4.7620   -0.0108 C   0  0  0  0  0  0
   -1.0447   -5.3985    1.2744 C   0  0  0  0  0  0
   -1.0233   -6.9397    1.2490 C   0  0  0  0  0  0
   -2.3910   -7.5375    0.8823 C   0  0  0  0  0  0
   -2.9042   -6.9741   -0.4525 C   0  0  0  0  0  0
   -2.9614   -5.4335   -0.4527 C   0  0  0  0  0  0
   -4.4471    1.3496   -0.0798 H   0  0  0  0  0  0
    0.2736    2.9963    0.1400 H   0  0  0  0  0  0
   -1.6190    4.5747    0.0994 H   0  0  0  0  0  0
   -3.9296    3.7716   -0.0077 H   0  0  0  0  0  0
   -3.0964   -1.1938   -0.0961 H   0  0  0  0  0  0
   -2.6366   -2.9132    0.1616 H   0  0  0  0  0  0
   -0.9344   -5.0185   -0.8068 H   0  0  0  0  0  0
   -0.0319   -5.0332    1.4496 H   0  0  0  0  0  0
   -1.6445   -5.0854    2.1305 H   0  0  0  0  0  0
   -0.2774   -7.2776    0.5278 H   0  0  0  0  0  0
   -0.7002   -7.3209    2.2186 H   0  0  0  0  0  0
   -2.3176   -8.6240    0.8234 H   0  0  0  0  0  0
   -3.1106   -7.3218    1.6738 H   0  0  0  0  0  0
   -2.2530   -7.3115   -1.2606 H   0  0  0  0  0  0
   -3.8921   -7.3812   -0.6713 H   0  0  0  0  0  0
   -3.7569   -5.1298    0.2299 H   0  0  0  0  0  0
   -3.2469   -5.0848   -1.4464 H   0  0  0  0  0  0
    4.1215    2.0772   -3.1613 C   0  0  0  0  0  0
    3.2268    0.8821   -2.7896 C   0  0  1  0  0  0
    3.1991   -0.0385   -3.8702 O   0  0  0  0  0  0
    3.5199    0.2515   -1.4073 C   0  0  0  0  0  0
    2.0012    0.0450   -1.2889 C   0  0  1  0  0  0
    1.3694    0.0998    0.1140 C   0  0  0  0  0  0
    1.8378    1.2579   -2.2211 C   0  0  0  0  0  0
    4.1730    2.8091   -2.3543 H   0  0  0  0  0  0
    3.7442    2.5922   -4.0455 H   0  0  0  0  0  0
    5.1414    1.7548   -3.3745 H   0  0  0  0  0  0
    2.6485   -0.7834   -3.6187 H   0  0  0  0  0  0
    4.1245   -0.6563   -1.3963 H   0  0  0  0  0  0
    3.9004    0.9767   -0.6835 H   0  0  0  0  0  0
    1.6742   -0.8882   -1.7559 H   0  0  0  0  0  0
    1.7115    0.9948    0.6353 H   0  0  0  0  0  0
    1.7566   -0.7281    0.7081 H   0  0  0  0  0  0
    1.8461    2.2065   -1.6785 H   0  0  0  0  0  0
    0.9936    1.2162   -2.9104 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 38 46  1  0  0  0
 39 40  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 49  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
M  END
> <s_m_entry_id>
7871

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34144.9808355551

> <r_psp_Prime_Solv_GB>
-5188.20258708264

> <r_psp_Prime_Coulomb>
-26503.1217492854

> <r_psp_Prime_vdW>
-4057.07380400838

> <r_psp_Prime_Covalent>
4429.60134034368

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.80374195592

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.127759578848

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.207027048801

> <r_psp_Prime_Bond_SGB>
49977.1349285002

> <r_psp_Prime_Angle_Covalent>
2228.7686430627

> <r_psp_Prime_Angle_SGB>
-21662.193741629

> <r_psp_Prime_Torsion_Covalent>
1733.62567023218

> <r_psp_Prime_NB14_LJ>
4239.35843364871

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25510.2281983528

> <r_psp_Prime_NB14_SGB>
-15606.943086777

> <r_psp_Prime_NBShort_LJ>
-7881.30148733659

> <r_psp_Prime_NBShort_Lipo>
-2179.80374195592

> <r_psp_Prime_NBShort_Elec>
-53031.862299253

> <r_psp_Prime_NBShort_SGB>
18015.6077820676

> <r_psp_Prime_NBLong_LJ>
-415.130750320513

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.51235161475

> <r_psp_Prime_NBLong_SGB>
-1166.17459782987

> <r_psp_Prime_Self_SGB>
-34745.6338714146

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
795

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NAQEhdKFtDSDJdMylbQ0gyXVtDQEBdMyhbQ0gzXSlbT0hdKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
42.537145

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,107153614-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
504

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-9.19327566426178

> <r_i_glide_ligand_efficiency>
-0.367731026570471

> <r_i_glide_ligand_efficiency_sa>
-1.07525204342958

> <r_i_glide_ligand_efficiency_ln>
-2.17908183267019

> <r_i_glide_gscore>
-9.19327566426178

> <r_i_glide_evdw>
-39.6114234924316

> <r_i_glide_ecoul>
-1.07969641685486

> <r_i_glide_energy>
-40.6911199092865

> <r_i_glide_einternal>
4.63771533966064

> <r_i_glide_emodel>
-59.4455061276549

> <i_i_glide_confnum>
142

> <i_i_glide_posenum>
334

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
107153614

> <s_rge_R1_s_m_title>
107153614

> <s_rge_R1_s_m_entry_id>
16336

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.210

> <s_rge_R1_s_m_smiles>
[*]C[C@H](C1)CC1(C)O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
137

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
210

> <r_rge_R1_r_sd_MW>
100.1589

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.0447

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC1(O)C[C@H](C)C1

> <i_rge_R1_i_sd_canvasUID>
155

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC1(O)C[C@H](C)C1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
c64d433079626d4a3114c9dd18fcc6adc62f1958a7f22b769a389cc9

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-45.1144034275931

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.07745855285611

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.78415218554892

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0301544956670341

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.0744475077754

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
27.9182707245564

> <r_psp_MMGBSA_dG_Bind_vdW>
-43.6347657813208

> <r_psp_Lig_Strain_Energy>
6.95246047077029

> <r_psp_Lig_Strain_Coulomb>
-0.145534318230403

> <r_psp_Lig_Strain_Covalent>
2.78435305366343

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
1.04198296135997

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.420666087648556

> <r_psp_Lig_Strain_vdW>
3.69232486162585

> <r_psp_Ligand_Energy>
-4.61539139367858

> <r_psp_Ligand_Coulomb>
-38.1284767895666

> <r_psp_Ligand_Covalent>
36.410662336724

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-3.20466211065992

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.56907744460261

> <r_psp_Ligand_vdW>
9.87616261442652

> <r_psp_Complex_Energy>
-34144.9808355551

> <r_psp_Complex_Coulomb>
-26503.1217492854

> <r_psp_Complex_Covalent>
4429.60134034368

> <r_psp_Complex_Hbond>
-550.127759578848

> <r_psp_Complex_Lipo>
-2179.80374195592

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.20258708264

> <r_psp_Complex_vdW>
-4057.07380400838

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-52.0668638983116

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.93192423466462

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0301544956668067

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-27.1164304691306

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.3389368122062

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-47.3270906429511

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.80457613710372

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.70686420565558

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.693465581913

> <r_i_glide_lipo>
-5.69113399695203

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.17650923501973

> <r_i_glide_erotb>
0.816893204859796

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
169

> <s_rge_R1_s_st_AtomNumChirality_1>
5_ANS_4_6_7_14

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   340.464

> <r_qp_dipole>
     7.347

> <r_qp_SASA>
   672.554

> <r_qp_FOSA>
   420.184

> <r_qp_FISA>
    86.917

> <r_qp_PISA>
   165.452

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1180.968

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0457078

> <r_qp_ACxDN^.5/SA>
   0.0083698

> <r_qp_glob>
   0.8033970

> <r_qp_QPpolrz>
    39.478

> <r_qp_QPlogPC16>
    11.661

> <r_qp_QPlogPoct>
    19.295

> <r_qp_QPlogPw>
     9.547

> <r_qp_QPlogPo/w>
     4.481

> <r_qp_QPlogS>
    -6.078

> <r_qp_CIQPlogS>
    -4.834

> <r_qp_QPlogHERG>
    -5.502

> <r_qp_QPPCaco>
  1484.780

> <r_qp_QPlogBB>
    -0.636

> <r_qp_QPPMDCK>
   758.397

> <r_qp_QPlogKp>
    -2.058

> <r_qp_IP(eV)>
     8.451

> <r_qp_EA(eV)>
     0.490

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.773

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    69.059

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00248502272131177

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,107846941
                    3D
 Structure written by MMmdl.
 53 56  0  0  1  0            999 V2000
   -3.4699    1.6899    0.0986 C   0  0  0  0  0  0
   -2.3774    0.8158    0.0757 C   0  0  0  0  0  0
   -1.0297    1.2711    0.0718 C   0  0  0  0  0  0
   -0.7945    2.6573    0.0901 C   0  0  0  0  0  0
   -1.8792    3.5323    0.1123 C   0  0  0  0  0  0
   -3.1869    3.0555    0.1170 C   0  0  0  0  0  0
   -0.1726    0.1123    0.0473 C   0  0  0  0  0  0
   -1.0152   -1.0084    0.0351 C   0  0  0  0  0  0
   -2.3195   -0.5561    0.0511 N   0  0  0  0  0  0
   -0.6577   -2.4163   -0.0011 C   0  0  0  0  0  0
   -1.6978   -3.2762    0.0081 N   0  0  0  0  0  0
    0.5174   -2.7820   -0.0500 O   0  0  0  0  0  0
   -1.6018   -4.7377   -0.0047 C   0  0  0  0  0  0
   -1.0539   -5.3672    1.3040 C   0  0  0  0  0  0
   -1.0136   -6.9080    1.2795 C   0  0  0  0  0  0
   -2.3594   -7.5211    0.8603 C   0  0  0  0  0  0
   -2.8268   -6.9639   -0.4937 C   0  0  0  0  0  0
   -2.8987   -5.4238   -0.4983 C   0  0  0  0  0  0
   -4.4893    1.3328    0.1017 H   0  0  0  0  0  0
    0.2128    3.0465    0.0864 H   0  0  0  0  0  0
   -1.7025    4.5978    0.1267 H   0  0  0  0  0  0
   -4.0036    3.7624    0.1344 H   0  0  0  0  0  0
   -3.1038   -1.1915    0.0412 H   0  0  0  0  0  0
   -2.6262   -2.9002    0.1278 H   0  0  0  0  0  0
   -0.8629   -4.9866   -0.7710 H   0  0  0  0  0  0
   -0.0538   -4.9897    1.5207 H   0  0  0  0  0  0
   -1.6921   -5.0613    2.1346 H   0  0  0  0  0  0
   -0.2368   -7.2364    0.5872 H   0  0  0  0  0  0
   -0.7234   -7.2862    2.2605 H   0  0  0  0  0  0
   -2.2715   -8.6068    0.8051 H   0  0  0  0  0  0
   -3.1114   -7.3136    1.6233 H   0  0  0  0  0  0
   -2.1423   -7.2955   -1.2759 H   0  0  0  0  0  0
   -3.8018   -7.3808   -0.7492 H   0  0  0  0  0  0
   -3.7234   -5.1279    0.1523 H   0  0  0  0  0  0
   -3.1485   -5.0787   -1.5027 H   0  0  0  0  0  0
    1.3490    0.1659    0.0278 C   0  0  0  0  0  0
    1.9436    0.0274   -1.3933 C   0  0  2  0  0  0
    3.4764   -0.1576   -1.3574 C   0  0  0  0  0  0
    4.0736   -0.2185   -2.7729 C   0  0  0  0  0  0
    3.5912    0.9767   -3.6165 C   0  0  0  0  0  0
    2.1657    1.0258   -3.6196 O   0  0  0  0  0  0
    1.5854    1.2110   -2.3281 C   0  0  0  0  0  0
    1.7046    1.0912    0.4829 H   0  0  0  0  0  0
    1.7516   -0.6234    0.6633 H   0  0  0  0  0  0
    1.5215   -0.8667   -1.8560 H   0  0  0  0  0  0
    3.9254    0.6803   -0.8212 H   0  0  0  0  0  0
    3.7437   -1.0419   -0.7772 H   0  0  0  0  0  0
    5.1629   -0.2313   -2.7231 H   0  0  0  0  0  0
    3.7756   -1.1495   -3.2571 H   0  0  0  0  0  0
    3.9999    1.9149   -3.2362 H   0  0  0  0  0  0
    3.9414    0.8774   -4.6442 H   0  0  0  0  0  0
    0.5050    1.2850   -2.4526 H   0  0  0  0  0  0
    1.9050    2.1625   -1.8991 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 37 45  1  0  0  0
 38 39  1  0  0  0
 38 46  1  0  0  0
 38 47  1  0  0  0
 39 40  1  0  0  0
 39 48  1  0  0  0
 39 49  1  0  0  0
 40 41  1  0  0  0
 40 50  1  0  0  0
 40 51  1  0  0  0
 41 42  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
M  END
> <s_m_entry_id>
7866

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34112.844912312

> <r_psp_Prime_Solv_GB>
-5197.24412619285

> <r_psp_Prime_Coulomb>
-26460.5070158497

> <r_psp_Prime_vdW>
-4049.97594234205

> <r_psp_Prime_Covalent>
4420.51388740076

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.28063973307

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.098541607565

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.70481426538

> <r_psp_Prime_Bond_SGB>
49970.1774869717

> <r_psp_Prime_Angle_Covalent>
2227.69216163872

> <r_psp_Prime_Angle_SGB>
-21652.8924072474

> <r_psp_Prime_Torsion_Covalent>
1725.11691149666

> <r_psp_Prime_NB14_LJ>
4241.56212547153

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25573.4044580263

> <r_psp_Prime_NB14_SGB>
-15623.430817608

> <r_psp_Prime_NBShort_LJ>
-7875.68830552746

> <r_psp_Prime_NBShort_Lipo>
-2179.28063973307

> <r_psp_Prime_NBShort_Elec>
-53054.7567857493

> <r_psp_Prime_NBShort_SGB>
18017.7771568829

> <r_psp_Prime_NBLong_LJ>
-415.849762286116

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1020.84531187342

> <r_psp_Prime_NBLong_SGB>
-1168.26693404481

> <r_psp_Prime_Self_SGB>
-34740.6086111471

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
790

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIMl0xT1tDSDJdW0NIMl1bQ0gyXVtDQEhdMVtDSDJdYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.945483

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,107846941-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
541

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-7.56342017742402

> <r_i_glide_ligand_efficiency>
-0.302536807096961

> <r_i_glide_ligand_efficiency_sa>
-0.884622989464633

> <r_i_glide_ligand_efficiency_ln>
-1.79275723946208

> <r_i_glide_gscore>
-7.56342017742402

> <r_i_glide_evdw>
-35.643482208252

> <r_i_glide_ecoul>
0.315282106399536

> <r_i_glide_energy>
-35.3282001018524

> <r_i_glide_einternal>
2.0841805934906

> <r_i_glide_emodel>
-40.8464192785946

> <i_i_glide_confnum>
178

> <i_i_glide_posenum>
242

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
107846941

> <s_rge_R1_s_m_title>
107846941

> <s_rge_R1_s_m_entry_id>
16367

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.224

> <s_rge_R1_s_m_smiles>
[*]C[C@H]1CCCOC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
151

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
224

> <r_rge_R1_r_sd_MW>
100.1589

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
9.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.287

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
C[C@H]1CCCOC1

> <i_rge_R1_i_sd_canvasUID>
169

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
C[C@H]1CCCOC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
a519cdb54a389c52fced193123fa566d4d748369a98c6758b12cec5a

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-37.1023255476684

> <r_psp_MMGBSA_dG_Bind_Coulomb>
3.70876569184111

> <r_psp_MMGBSA_dG_Bind_Covalent>
7.31578716710919

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.000936524383632786

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.5195949883678

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
18.3545571618733

> <r_psp_MMGBSA_dG_Bind_vdW>
-39.9609040556529

> <r_psp_Lig_Strain_Energy>
8.42777983143993

> <r_psp_Lig_Strain_Coulomb>
-1.78557471328232

> <r_psp_Lig_Strain_Covalent>
7.31598803522253

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.104903659639355

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.862318778013758

> <r_psp_Lig_Strain_vdW>
1.93014407184663

> <r_psp_Ligand_Energy>
19.5084539694603

> <r_psp_Ligand_Coulomb>
-5.29996759851299

> <r_psp_Ligand_Covalent>
22.7915744122397

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.23641240722078

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.04690299213775

> <r_psp_Ligand_vdW>
13.3001625550921

> <r_psp_Complex_Energy>
-34112.844912312

> <r_psp_Complex_Coulomb>
-26460.5070158497

> <r_psp_Complex_Covalent>
4420.51388740076

> <r_psp_Complex_Hbond>
-550.098541607565

> <r_psp_Complex_Lipo>
-2179.28063973307

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5197.24412619285

> <r_psp_Complex_vdW>
-4049.97594234205

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-45.5301053790608

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
5.49434040508277

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.000936524383405413

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.6244986480024

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
17.4922383838611

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-41.8910481275043

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.48409302190674

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.22613953286011

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.79436302177193

> <r_i_glide_lipo>
-4.44354016721847

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.20189142061268

> <r_i_glide_erotb>
0.816893204859796

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2236

> <s_rge_R1_s_st_Chirality_1>
2_S_7_3_1_11

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   340.464

> <r_qp_dipole>
     5.641

> <r_qp_SASA>
   644.343

> <r_qp_FOSA>
   435.032

> <r_qp_FISA>
    43.249

> <r_qp_PISA>
   166.061

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1150.939

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0276456

> <r_qp_ACxDN^.5/SA>
   0.0092182

> <r_qp_glob>
   0.8242959

> <r_qp_QPpolrz>
    38.924

> <r_qp_QPlogPC16>
    10.833

> <r_qp_QPlogPoct>
    17.805

> <r_qp_QPlogPw>
     8.877

> <r_qp_QPlogPo/w>
     4.463

> <r_qp_QPlogS>
    -5.695

> <r_qp_CIQPlogS>
    -4.917

> <r_qp_QPlogHERG>
    -5.167

> <r_qp_QPPCaco>
  3852.745

> <r_qp_QPlogBB>
    -0.102

> <r_qp_QPPMDCK>
  2125.682

> <r_qp_QPlogKp>
    -1.348

> <r_qp_IP(eV)>
     8.429

> <r_qp_EA(eV)>
     0.462

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.696

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    57.815

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
11

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.030838306511854

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,107846941
                    3D
 Structure written by MMmdl.
 53 56  0  0  1  0            999 V2000
   -3.4652    1.6904    0.1021 C   0  0  0  0  0  0
   -2.3753    0.8129    0.0838 C   0  0  0  0  0  0
   -1.0262    1.2646    0.0790 C   0  0  0  0  0  0
   -0.7873    2.6503    0.0915 C   0  0  0  0  0  0
   -1.8694    3.5285    0.1088 C   0  0  0  0  0  0
   -3.1784    3.0552    0.1148 C   0  0  0  0  0  0
   -0.1724    0.1030    0.0613 C   0  0  0  0  0  0
   -1.0181   -1.0153    0.0497 C   0  0  0  0  0  0
   -2.3213   -0.5594    0.0651 N   0  0  0  0  0  0
   -0.6636   -2.4241    0.0168 C   0  0  0  0  0  0
   -1.7056   -3.2814    0.0192 N   0  0  0  0  0  0
    0.5109   -2.7927   -0.0254 O   0  0  0  0  0  0
   -1.6136   -4.7430    0.0034 C   0  0  0  0  0  0
   -1.0689   -5.3777    1.3112 C   0  0  0  0  0  0
   -1.0356   -6.9187    1.2833 C   0  0  0  0  0  0
   -2.3833   -7.5251    0.8605 C   0  0  0  0  0  0
   -2.8454   -6.9632   -0.4935 C   0  0  0  0  0  0
   -2.9119   -5.4232   -0.4949 C   0  0  0  0  0  0
   -4.4857    1.3364    0.1058 H   0  0  0  0  0  0
    0.2211    3.0366    0.0859 H   0  0  0  0  0  0
   -1.6899    4.5937    0.1179 H   0  0  0  0  0  0
   -3.9933    3.7641    0.1290 H   0  0  0  0  0  0
   -3.1075   -1.1926    0.0593 H   0  0  0  0  0  0
   -2.6336   -2.9034    0.1362 H   0  0  0  0  0  0
   -0.8744   -4.9925   -0.7625 H   0  0  0  0  0  0
   -0.0665   -5.0061    1.5276 H   0  0  0  0  0  0
   -1.7049   -5.0700    2.1428 H   0  0  0  0  0  0
   -0.2593   -7.2487    0.5915 H   0  0  0  0  0  0
   -0.7480   -7.3006    2.2637 H   0  0  0  0  0  0
   -2.3003   -8.6112    0.8028 H   0  0  0  0  0  0
   -3.1362   -7.3159    1.6220 H   0  0  0  0  0  0
   -2.1597   -7.2952   -1.2745 H   0  0  0  0  0  0
   -3.8211   -7.3760   -0.7526 H   0  0  0  0  0  0
   -3.7376   -5.1250    0.1534 H   0  0  0  0  0  0
   -3.1574   -5.0755   -1.4997 H   0  0  0  0  0  0
    1.3493    0.1519    0.0475 C   0  0  0  0  0  0
    1.9523    0.0150   -1.3704 C   0  0  1  0  0  0
    1.5893    1.1873   -2.3120 C   0  0  0  0  0  0
    2.2975    1.0647   -3.6714 C   0  0  0  0  0  0
    3.8075    0.8276   -3.4811 C   0  0  0  0  0  0
    4.0187   -0.3093   -2.6466 O   0  0  0  0  0  0
    3.4885   -0.1700   -1.3281 C   0  0  0  0  0  0
    1.7086    1.0731    0.5085 H   0  0  0  0  0  0
    1.7500   -0.6371    0.6844 H   0  0  0  0  0  0
    1.5592   -0.8992   -1.8194 H   0  0  0  0  0  0
    0.5092    1.2713   -2.4369 H   0  0  0  0  0  0
    1.8949    2.1245   -1.8435 H   0  0  0  0  0  0
    1.8680    0.2347   -4.2341 H   0  0  0  0  0  0
    2.1286    1.9623   -4.2671 H   0  0  0  0  0  0
    4.2846    0.6484   -4.4449 H   0  0  0  0  0  0
    4.2912    1.7065   -3.0508 H   0  0  0  0  0  0
    3.9705    0.6609   -0.8095 H   0  0  0  0  0  0
    3.7430   -1.0667   -0.7618 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 37 45  1  0  0  0
 38 39  1  0  0  0
 38 46  1  0  0  0
 38 47  1  0  0  0
 39 40  1  0  0  0
 39 48  1  0  0  0
 39 49  1  0  0  0
 40 41  1  0  0  0
 40 50  1  0  0  0
 40 51  1  0  0  0
 41 42  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
M  END
> <s_m_entry_id>
7865

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34119.7510906876

> <r_psp_Prime_Solv_GB>
-5187.71314012328

> <r_psp_Prime_Coulomb>
-26469.2294568089

> <r_psp_Prime_vdW>
-4057.23165965871

> <r_psp_Prime_Covalent>
4420.27428639753

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.49041839564

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.108168111068

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.16872546317

> <r_psp_Prime_Bond_SGB>
49968.8649589923

> <r_psp_Prime_Angle_Covalent>
2224.84473992507

> <r_psp_Prime_Angle_SGB>
-21651.6501723136

> <r_psp_Prime_Torsion_Covalent>
1728.26082100929

> <r_psp_Prime_NB14_LJ>
4242.68736753777

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25571.6250312261

> <r_psp_Prime_NB14_SGB>
-15623.3247971843

> <r_psp_Prime_NBShort_LJ>
-7885.00577490276

> <r_psp_Prime_NBShort_Lipo>
-2179.49041839564

> <r_psp_Prime_NBShort_Elec>
-53057.2623062809

> <r_psp_Prime_NBShort_SGB>
18021.286522717

> <r_psp_Prime_NBLong_LJ>
-414.913252293721

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.40781824588

> <r_psp_Prime_NBLong_SGB>
-1163.28165366635

> <r_psp_Prime_Self_SGB>
-34739.6079986684

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
789

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIMl0xT1tDSDJdW0NIMl1bQ0gyXVtDQEBIXTFbQ0gyXWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.398877

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,107846941-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
540

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.22296705350019

> <r_i_glide_ligand_efficiency>
-0.328918682140008

> <r_i_glide_ligand_efficiency_sa>
-0.961764059975049

> <r_i_glide_ligand_efficiency_ln>
-1.94908961411707

> <r_i_glide_gscore>
-8.22296705350019

> <r_i_glide_evdw>
-35.8506469726562

> <r_i_glide_ecoul>
-0.703783392906189

> <r_i_glide_energy>
-36.5544303655624

> <r_i_glide_einternal>
2.00360727310181

> <r_i_glide_emodel>
-50.7441810344091

> <i_i_glide_confnum>
144

> <i_i_glide_posenum>
386

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
107846941

> <s_rge_R1_s_m_title>
107846941

> <s_rge_R1_s_m_entry_id>
16367

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.224

> <s_rge_R1_s_m_smiles>
[*]C[C@H]1CCCOC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
151

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
224

> <r_rge_R1_r_sd_MW>
100.1589

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
9.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.287

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
C[C@H]1CCCOC1

> <i_rge_R1_i_sd_canvasUID>
169

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
C[C@H]1CCCOC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
5fe5b21695475261e43a7dd839760d931b68fbd254da0a521c8c30aa

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-43.3938087235074

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.7913925079738

> <r_psp_MMGBSA_dG_Bind_Covalent>
7.17104856426886

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.010563027887315

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.7119268292281

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
27.357370181523

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.408345104127

> <r_psp_Lig_Strain_Energy>
10.6775213407893

> <r_psp_Lig_Strain_Coulomb>
1.12644116539034

> <r_psp_Lig_Strain_Covalent>
7.17124943238131

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.219234825983391

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.30980846059468

> <r_psp_Lig_Strain_vdW>
3.4704043776289

> <r_psp_Ligand_Energy>
18.8937587696734

> <r_psp_Ligand_Coulomb>
-6.52225035794188

> <r_psp_Ligand_Covalent>
22.6967120118513

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.25385922892913

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-8.51872994220959

> <r_psp_Ligand_vdW>
13.4918862869027

> <r_psp_Complex_Energy>
-34119.7510906876

> <r_psp_Complex_Coulomb>
-26469.2294568089

> <r_psp_Complex_Covalent>
4420.27428639753

> <r_psp_Complex_Hbond>
-550.108168111068

> <r_psp_Complex_Lipo>
-2179.49041839564

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.71314012328

> <r_psp_Complex_vdW>
-4057.23165965871

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-54.0713300642456

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.91783367340395

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0105630278870876

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.9311616552068

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.6671786421193

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.8787494817607

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.7357523489403

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.60362852341044

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.2856330749823

> <r_i_glide_lipo>
-5.19989159657495

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.94186880421629

> <r_i_glide_erotb>
0.816893204859796

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1537

> <s_rge_R1_s_st_Chirality_1>
2_S_7_3_1_11

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   340.464

> <r_qp_dipole>
     6.935

> <r_qp_SASA>
   644.306

> <r_qp_FOSA>
   435.224

> <r_qp_FISA>
    43.269

> <r_qp_PISA>
   165.813

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1150.898

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0417940

> <r_qp_ACxDN^.5/SA>
   0.0092187

> <r_qp_glob>
   0.8243226

> <r_qp_QPpolrz>
    38.920

> <r_qp_QPlogPC16>
    10.831

> <r_qp_QPlogPoct>
    17.997

> <r_qp_QPlogPw>
     8.876

> <r_qp_QPlogPo/w>
     4.462

> <r_qp_QPlogS>
    -5.695

> <r_qp_CIQPlogS>
    -4.917

> <r_qp_QPlogHERG>
    -5.165

> <r_qp_QPPCaco>
  3851.020

> <r_qp_QPlogBB>
    -0.102

> <r_qp_QPPMDCK>
  2124.653

> <r_qp_QPlogKp>
    -1.349

> <r_qp_IP(eV)>
     8.441

> <r_qp_EA(eV)>
     0.472

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.696

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    57.854

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
11

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0307946876204374

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,107847225
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
   -3.2194    1.5614   -0.3042 C   0  0  0  0  0  0
   -2.1882    0.6163   -0.2680 C   0  0  0  0  0  0
   -0.8139    0.9736   -0.3564 C   0  0  0  0  0  0
   -0.4890    2.3366   -0.4800 C   0  0  0  0  0  0
   -1.5118    3.2823   -0.5182 C   0  0  0  0  0  0
   -2.8470    2.8993   -0.4327 C   0  0  0  0  0  0
   -0.0341   -0.2401   -0.2885 C   0  0  0  0  0  0
   -0.9534   -1.2932   -0.1678 C   0  0  0  0  0  0
   -2.2219   -0.7504   -0.1431 N   0  0  0  0  0  0
   -0.7074   -2.7124    0.0022 C   0  0  0  0  0  0
   -1.7503   -3.5108   -0.3072 N   0  0  0  0  0  0
    0.3804   -3.1396    0.3900 O   0  0  0  0  0  0
   -1.7730   -4.9720   -0.2084 C   0  0  0  0  0  0
   -1.7029   -5.5361    1.2364 C   0  0  0  0  0  0
   -1.7794   -7.0743    1.3041 C   0  0  0  0  0  0
   -2.9752   -7.6353    0.5180 C   0  0  0  0  0  0
   -2.9569   -7.1531   -0.9414 C   0  0  0  0  0  0
   -2.9030   -5.6163   -1.0480 C   0  0  0  0  0  0
   -4.2594    1.2780   -0.2355 H   0  0  0  0  0  0
    0.5404    2.6555   -0.5462 H   0  0  0  0  0  0
   -1.2646    4.3294   -0.6152 H   0  0  0  0  0  0
   -3.6142    3.6591   -0.4653 H   0  0  0  0  0  0
   -3.0451   -1.3258   -0.0402 H   0  0  0  0  0  0
   -2.6238   -3.0757   -0.5642 H   0  0  0  0  0  0
   -0.8543   -5.3184   -0.6892 H   0  0  0  0  0  0
   -0.7897   -5.2063    1.7332 H   0  0  0  0  0  0
   -2.5377   -5.1329    1.8119 H   0  0  0  0  0  0
   -0.8561   -7.4983    0.9063 H   0  0  0  0  0  0
   -1.8357   -7.3965    2.3445 H   0  0  0  0  0  0
   -2.9618   -8.7255    0.5493 H   0  0  0  0  0  0
   -3.9065   -7.3267    0.9958 H   0  0  0  0  0  0
   -2.0927   -7.5807   -1.4523 H   0  0  0  0  0  0
   -3.8351   -7.5297   -1.4673 H   0  0  0  0  0  0
   -3.8629   -5.2260   -0.7056 H   0  0  0  0  0  0
   -2.8022   -5.3323   -2.0967 H   0  0  0  0  0  0
    3.6481    2.2696   -0.8586 C   0  0  0  0  0  0
    2.9339    1.3801   -1.8493 C   0  0  0  0  0  0
    2.0275    0.3613   -1.6043 C   0  0  0  0  0  0
    1.4889   -0.2881   -0.3460 C   0  0  0  0  0  0
    1.5761   -0.1392   -2.7841 O   0  0  0  0  0  0
    2.1474    0.5842   -3.8273 N   0  0  0  0  0  0
    2.9106    1.4752   -3.2416 C   0  0  0  0  0  0
    3.0704    2.3983    0.0569 H   0  0  0  0  0  0
    3.8044    3.2723   -1.2570 H   0  0  0  0  0  0
    4.6216    1.8675   -0.5784 H   0  0  0  0  0  0
    1.8982    0.2088    0.5338 H   0  0  0  0  0  0
    1.8739   -1.3041   -0.2948 H   0  0  0  0  0  0
    3.4650    2.1952   -3.8253 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 42  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 41 42  2  0  0  0
 42 48  1  0  0  0
M  END
> <s_m_entry_id>
7704

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34110.6352500435

> <r_psp_Prime_Solv_GB>
-5193.57368576149

> <r_psp_Prime_Coulomb>
-26451.1972704453

> <r_psp_Prime_vdW>
-4061.17461818022

> <r_psp_Prime_Covalent>
4417.67253686818

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.01167254761

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.098005989511

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.684291343714

> <r_psp_Prime_Bond_SGB>
49966.5170248251

> <r_psp_Prime_Angle_Covalent>
2225.95490842278

> <r_psp_Prime_Angle_SGB>
-21649.2445428003

> <r_psp_Prime_Torsion_Covalent>
1724.03333710169

> <r_psp_Prime_NB14_LJ>
4235.98924646588

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25595.6745117255

> <r_psp_Prime_NB14_SGB>
-15628.136381784

> <r_psp_Prime_NBShort_LJ>
-7881.81124143143

> <r_psp_Prime_NBShort_Lipo>
-2176.01167254761

> <r_psp_Prime_NBShort_Elec>
-53066.6345788923

> <r_psp_Prime_NBShort_SGB>
18021.6315416204

> <r_psp_Prime_NBLong_LJ>
-415.352623214666

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.76279672142

> <r_psp_Prime_NBLong_SGB>
-1166.72980209179

> <r_psp_Prime_Self_SGB>
-34737.6115255309

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
628

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdYyhjM1tDSDNdKW9uW2NIXTMpYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
32.123538

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,107847225-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
543

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-7.72094494906648

> <r_i_glide_ligand_efficiency>
-0.308837797962659

> <r_i_glide_ligand_efficiency_sa>
-0.903047198504484

> <r_i_glide_ligand_efficiency_ln>
-1.83009533097782

> <r_i_glide_gscore>
-7.72094494906648

> <r_i_glide_evdw>
-43.5953063964844

> <r_i_glide_ecoul>
-0.272498667240143

> <r_i_glide_energy>
-43.8678050637245

> <r_i_glide_einternal>
2.49762892723083

> <r_i_glide_emodel>
-62.3521280794013

> <i_i_glide_confnum>
58

> <i_i_glide_posenum>
324

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
107847225

> <s_rge_R1_s_m_title>
107847225

> <s_rge_R1_s_m_entry_id>
16369

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.225

> <s_rge_R1_s_m_smiles>
[*]Cc1c(C)cno1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
152

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
225

> <r_rge_R1_r_sd_MW>
97.1152

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.03

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.8706

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1c(C)onc1

> <i_rge_R1_i_sd_canvasUID>
170

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1c(C)onc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
a3434103cefff736b62a6817e8fd031af816e67307c3003b14f4df20

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-41.2726630470061

> <r_psp_MMGBSA_dG_Bind_Coulomb>
4.27475595215947

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.58926267684183

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.000400906329900863

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.1356898186691

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
21.7395125877492

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.7401035386652

> <r_psp_Lig_Strain_Energy>
3.99684315059326

> <r_psp_Lig_Strain_Coulomb>
-0.782711837520225

> <r_psp_Lig_Strain_Covalent>
3.58946354495394

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.144492632088205

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.674035695947595

> <r_psp_Lig_Strain_vdW>
1.71963450701893

> <r_psp_Ligand_Energy>
25.8884537372834

> <r_psp_Ligand_Coulomb>
3.44378754553772

> <r_psp_Ligand_Covalent>
23.6767483699301

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.3513503914657

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-8.76141798665309

> <r_psp_Ligand_vdW>
8.88068619993432

> <r_psp_Complex_Energy>
-34110.6352500435

> <r_psp_Complex_Coulomb>
-26451.1972704453

> <r_psp_Complex_Covalent>
4417.67253686818

> <r_psp_Complex_Hbond>
-550.098005989511

> <r_psp_Complex_Lipo>
-2176.01167254761

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5193.57368576149

> <r_psp_Complex_vdW>
-4061.17461818022

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-45.2695061975464

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
5.05746778964021

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.000400906329673489

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.2801824507524

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
22.4135482836982

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.4597380456889

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.65090652188024

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.47635978282036

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.78285798404494

> <r_i_glide_lipo>
-3.97684034252145

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.3534621039413

> <r_i_glide_erotb>
0.829997617306513

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2118

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   337.421

> <r_qp_dipole>
     6.025

> <r_qp_SASA>
   653.204

> <r_qp_FOSA>
   344.075

> <r_qp_FISA>
   105.503

> <r_qp_PISA>
   203.626

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1134.806

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0319859

> <r_qp_ACxDN^.5/SA>
   0.0086602

> <r_qp_glob>
   0.8054977

> <r_qp_QPpolrz>
    38.637

> <r_qp_QPlogPC16>
    11.385

> <r_qp_QPlogPoct>
    17.947

> <r_qp_QPlogPw>
     9.381

> <r_qp_QPlogPo/w>
     4.043

> <r_qp_QPlogS>
    -5.912

> <r_qp_CIQPlogS>
    -5.193

> <r_qp_QPlogHERG>
    -5.650

> <r_qp_QPPCaco>
   989.499

> <r_qp_QPlogBB>
    -0.762

> <r_qp_QPPMDCK>
   489.097

> <r_qp_QPlogKp>
    -2.363

> <r_qp_IP(eV)>
     8.543

> <r_qp_EA(eV)>
     0.545

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.678

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    75.746

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00179195741479192

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,110047197
                    3D
 Structure written by MMmdl.
 51 54  0  0  1  0            999 V2000
   -3.4293    1.7267    0.4708 C   0  0  0  0  0  0
   -2.3468    0.8520    0.3260 C   0  0  0  0  0  0
   -1.0019    1.3027    0.1678 C   0  0  0  0  0  0
   -0.7761    2.6943    0.1499 C   0  0  0  0  0  0
   -1.8519    3.5679    0.2930 C   0  0  0  0  0  0
   -3.1484    3.0914    0.4517 C   0  0  0  0  0  0
   -0.1730    0.1181    0.0542 C   0  0  0  0  0  0
   -1.0222   -0.9912    0.1405 C   0  0  0  0  0  0
   -2.3094   -0.5213    0.2956 N   0  0  0  0  0  0
   -0.6895   -2.4025    0.0448 C   0  0  0  0  0  0
   -1.6957   -3.2525    0.3367 N   0  0  0  0  0  0
    0.4432   -2.7753   -0.2662 O   0  0  0  0  0  0
   -1.6199   -4.7149    0.3056 C   0  0  0  0  0  0
   -2.7387   -5.3945    1.1321 C   0  0  0  0  0  0
   -2.6920   -6.9349    1.0925 C   0  0  0  0  0  0
   -2.6234   -7.4785   -0.3437 C   0  0  0  0  0  0
   -1.4353   -6.8757   -1.1101 C   0  0  0  0  0  0
   -1.4590   -5.3344   -1.1090 C   0  0  0  0  0  0
   -4.4417    1.3699    0.5908 H   0  0  0  0  0  0
    0.2121    3.1048    0.0221 H   0  0  0  0  0  0
   -1.6766    4.6337    0.2791 H   0  0  0  0  0  0
   -3.9586    3.7979    0.5596 H   0  0  0  0  0  0
   -3.0988   -1.1460    0.3712 H   0  0  0  0  0  0
   -2.6113   -2.8658    0.5092 H   0  0  0  0  0  0
   -0.7015   -4.9799    0.8362 H   0  0  0  0  0  0
   -2.6969   -5.0601    2.1697 H   0  0  0  0  0  0
   -3.7068   -5.0814    0.7373 H   0  0  0  0  0  0
   -1.8236   -7.2848    1.6532 H   0  0  0  0  0  0
   -3.5656   -7.3444    1.6013 H   0  0  0  0  0  0
   -2.5415   -8.5661   -0.3265 H   0  0  0  0  0  0
   -3.5529   -7.2496   -0.8675 H   0  0  0  0  0  0
   -0.5029   -7.2214   -0.6607 H   0  0  0  0  0  0
   -1.4302   -7.2451   -2.1363 H   0  0  0  0  0  0
   -2.2949   -5.0107   -1.7310 H   0  0  0  0  0  0
   -0.5500   -4.9672   -1.5870 H   0  0  0  0  0  0
    3.2107   -0.3066   -2.7475 C   0  0  0  0  0  0
    3.4518    1.0140   -1.9874 C   0  0  2  0  0  0
    3.5860    0.8503   -0.4611 C   0  0  0  0  0  0
    2.1057    1.2286   -0.2940 C   0  0  1  0  0  0
    2.1720    1.8253   -1.7100 C   0  0  0  0  0  0
    1.1955    0.1065   -0.1115 N   0  0  0  0  0  0
    4.2587    1.5689   -2.4682 H   0  0  0  0  0  0
    1.9376    1.9467    0.5081 H   0  0  0  0  0  0
    2.4176   -0.9074   -2.3025 H   0  0  0  0  0  0
    4.1119   -0.9200   -2.7555 H   0  0  0  0  0  0
    2.9237   -0.1121   -3.7812 H   0  0  0  0  0  0
    3.9131   -0.1270   -0.1022 H   0  0  0  0  0  0
    4.2698    1.5813   -0.0257 H   0  0  0  0  0  0
    2.3535    2.9016   -1.7157 H   0  0  0  0  0  0
    1.3291    1.6523   -2.3814 H   0  0  0  0  0  0
    1.6252   -0.7632   -0.3941 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 46  1  0  0  0
 37 40  1  0  0  0
 37 38  1  0  0  0
 37 42  1  0  0  0
 38 39  1  0  0  0
 38 47  1  0  0  0
 38 48  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 43  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
 41 51  1  0  0  0
M  END
> <s_m_entry_id>
7862

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34095.5846368004

> <r_psp_Prime_Solv_GB>
-5189.34210793231

> <r_psp_Prime_Coulomb>
-26463.705113747

> <r_psp_Prime_vdW>
-4054.36653756273

> <r_psp_Prime_Covalent>
4436.72769174421

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.44207960858

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.203955706502

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.471946206731

> <r_psp_Prime_Bond_SGB>
49971.2764613194

> <r_psp_Prime_Angle_Covalent>
2226.12502818712

> <r_psp_Prime_Angle_SGB>
-21653.402779333

> <r_psp_Prime_Torsion_Covalent>
1743.13071735036

> <r_psp_Prime_NB14_LJ>
4239.10771686078

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25540.5967096282

> <r_psp_Prime_NB14_SGB>
-15619.6523559636

> <r_psp_Prime_NBShort_LJ>
-7877.98969410352

> <r_psp_Prime_NBShort_Lipo>
-2178.44207960858

> <r_psp_Prime_NBShort_Elec>
-53023.1390651942

> <r_psp_Prime_NBShort_SGB>
18017.2432758044

> <r_psp_Prime_NBLong_LJ>
-415.484560319996

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.83724181907

> <r_psp_Prime_NBLong_SGB>
-1163.03660200559

> <r_psp_Prime_Self_SGB>
-34741.7701077538

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
786

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtOSF1bQ0BIXShbQ0gyXTMpW0NIMl1bQ0BIXTNbQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
48.57255

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,110047197-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1574

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-7.95048696733047

> <r_i_glide_ligand_efficiency>
-0.331270290305436

> <r_i_glide_ligand_efficiency_sa>
-0.95554886668499

> <r_i_glide_ligand_efficiency_ln>
-1.90291635535686

> <r_i_glide_gscore>
-7.95048696733047

> <r_i_glide_evdw>
-39.5112457275391

> <r_i_glide_ecoul>
1.01773381233215

> <r_i_glide_energy>
-38.4935119152069

> <r_i_glide_einternal>
4.05496501922607

> <r_i_glide_emodel>
-46.4164412041075

> <i_i_glide_confnum>
43

> <i_i_glide_posenum>
74

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
110047197

> <s_rge_R1_s_m_title>
110047197

> <s_rge_R1_s_m_entry_id>
17294

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.670

> <s_rge_R1_s_m_smiles>
[*]NC(C1)CC1C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
542

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
670

> <r_rge_R1_r_sd_MW>
85.1475

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.02

> <i_rge_R1_i_sd_ChiralCenterCount>
2

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.5501

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC1CC(C1)N

> <i_rge_R1_i_sd_canvasUID>
611

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC1CC(C1)N

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
87484acc228016c4914b42eaffb6721e3bde528bfd3e31963af37564

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-28.9353210720292

> <r_psp_MMGBSA_dG_Bind_Coulomb>
5.71306059689232

> <r_psp_MMGBSA_dG_Bind_Covalent>
10.1154633681454

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.106350623321418

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.2360640950424

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
24.4527260523319

> <r_psp_MMGBSA_dG_Bind_vdW>
-42.8741563709373

> <r_psp_Lig_Strain_Energy>
10.6539087641822

> <r_psp_Lig_Strain_Coulomb>
-0.407989194755812

> <r_psp_Lig_Strain_Covalent>
10.115664236258

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.438559313995984

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.0650659800685389

> <r_psp_Lig_Strain_vdW>
1.44985901674445

> <r_psp_Ligand_Energy>
28.60172500539

> <r_psp_Ligand_Coulomb>
-10.5023604008581

> <r_psp_Ligand_Covalent>
36.2057025546565

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.68138317605424

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-7.24305362204719

> <r_psp_Ligand_vdW>
11.822819649693

> <r_psp_Complex_Energy>
-34095.5846368004

> <r_psp_Complex_Coulomb>
-26463.705113747

> <r_psp_Complex_Covalent>
4436.72769174421

> <r_psp_Complex_Hbond>
-550.203955706502

> <r_psp_Complex_Lipo>
-2178.44207960858

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.34210793231

> <r_psp_Complex_vdW>
-4054.36653756273

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-39.5892298361578

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
6.12104979161086

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.106350623321191

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.7975047810414

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
24.5177920324022

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-44.3240153876864

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.20563837800122

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.80845756700182

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-6.92555008790288

> <r_i_glide_lipo>
-4.83603579055246

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.17627391839392

> <r_i_glide_erotb>
0.884724956143039

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1907

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   325.453

> <r_qp_dipole>
     3.808

> <r_qp_SASA>
   649.763

> <r_qp_FOSA>
   432.411

> <r_qp_FISA>
    51.818

> <r_qp_PISA>
   165.534

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1138.924

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0127340

> <r_qp_ACxDN^.5/SA>
   0.0054413

> <r_qp_glob>
   0.8117206

> <r_qp_QPpolrz>
    38.438

> <r_qp_QPlogPC16>
    10.775

> <r_qp_QPlogPoct>
    16.501

> <r_qp_QPlogPw>
     7.271

> <r_qp_QPlogPo/w>
     4.458

> <r_qp_QPlogS>
    -5.091

> <r_qp_CIQPlogS>
    -3.882

> <r_qp_QPlogHERG>
    -6.094

> <r_qp_QPPCaco>
   796.912

> <r_qp_QPlogBB>
     0.197

> <r_qp_QPPMDCK>
   428.219

> <r_qp_QPlogKp>
    -3.570

> <r_qp_IP(eV)>
     7.386

> <r_qp_EA(eV)>
     0.185

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.952

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    58.167

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.000710118070536288

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,110054751
                    3D
 Structure written by MMmdl.
 49 52  0  0  1  0            999 V2000
   -3.2818    1.6758    0.1704 C   0  0  0  0  0  0
   -2.2379    0.7456    0.1160 C   0  0  0  0  0  0
   -0.8688    1.1313    0.0702 C   0  0  0  0  0  0
   -0.5608    2.5029    0.0780 C   0  0  0  0  0  0
   -1.5971    3.4333    0.1312 C   0  0  0  0  0  0
   -2.9273    3.0249    0.1771 C   0  0  0  0  0  0
   -0.0738   -0.0694    0.0206 C   0  0  0  0  0  0
   -0.9723   -1.1440    0.0411 C   0  0  0  0  0  0
   -2.2516   -0.6282    0.0865 N   0  0  0  0  0  0
   -0.6935   -2.5619   -0.0683 C   0  0  0  0  0  0
   -1.6939   -3.3731    0.3329 N   0  0  0  0  0  0
    0.3876   -2.9741   -0.4908 O   0  0  0  0  0  0
   -1.6756   -4.8372    0.2958 C   0  0  0  0  0  0
   -2.7125   -5.4814    1.2478 C   0  0  0  0  0  0
   -2.7228   -7.0223    1.2012 C   0  0  0  0  0  0
   -2.8460   -7.5603   -0.2334 C   0  0  0  0  0  0
   -1.7371   -6.9957   -1.1357 C   0  0  0  0  0  0
   -1.7030   -5.4547   -1.1282 C   0  0  0  0  0  0
   -4.3181    1.3732    0.2039 H   0  0  0  0  0  0
    0.4655    2.8374    0.0413 H   0  0  0  0  0  0
   -1.3648    4.4882    0.1366 H   0  0  0  0  0  0
   -3.7053    3.7732    0.2177 H   0  0  0  0  0  0
   -3.0669   -1.2235    0.0875 H   0  0  0  0  0  0
   -2.5650   -2.9519    0.6189 H   0  0  0  0  0  0
   -0.7114   -5.1379    0.7141 H   0  0  0  0  0  0
   -2.5363   -5.1548    2.2740 H   0  0  0  0  0  0
   -3.7093   -5.1333    0.9714 H   0  0  0  0  0  0
   -1.8048   -7.4030    1.6519 H   0  0  0  0  0  0
   -3.5406   -7.4060    1.8122 H   0  0  0  0  0  0
   -2.8013   -8.6500   -0.2276 H   0  0  0  0  0  0
   -3.8224   -7.2966   -0.6426 H   0  0  0  0  0  0
   -0.7709   -7.3783   -0.8032 H   0  0  0  0  0  0
   -1.8695   -7.3573   -2.1562 H   0  0  0  0  0  0
   -2.5929   -5.0974   -1.6489 H   0  0  0  0  0  0
   -0.8425   -5.1174   -1.7073 H   0  0  0  0  0  0
    1.4448   -0.0897   -0.0421 C   0  0  0  0  0  0
    1.9672    0.1275   -1.4724 C   0  0  0  0  0  0
    3.5032    0.1279   -1.5435 C   0  0  0  0  0  0
    4.2129    0.9896   -2.5524 C   0  0  0  0  0  0
    4.2977    1.3119   -1.0643 C   0  0  0  0  0  0
    1.8516    0.6810    0.6140 H   0  0  0  0  0  0
    1.8441   -1.0257    0.3486 H   0  0  0  0  0  0
    1.5827   -0.6610   -2.1211 H   0  0  0  0  0  0
    1.5751    1.0676   -1.8642 H   0  0  0  0  0  0
    3.9169   -0.8707   -1.3961 H   0  0  0  0  0  0
    5.0874    0.5800   -3.0583 H   0  0  0  0  0  0
    3.6207    1.6340   -3.2031 H   0  0  0  0  0  0
    3.7606    2.1772   -0.6747 H   0  0  0  0  0  0
    5.2298    1.1256   -0.5308 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 41  1  0  0  0
 36 42  1  0  0  0
 37 38  1  0  0  0
 37 43  1  0  0  0
 37 44  1  0  0  0
 38 40  1  0  0  0
 38 39  1  0  0  0
 38 45  1  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
M  END
> <s_m_entry_id>
8005

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34104.9282883312

> <r_psp_Prime_Solv_GB>
-5192.47196090227

> <r_psp_Prime_Coulomb>
-26459.5471388041

> <r_psp_Prime_vdW>
-4055.08521666667

> <r_psp_Prime_Covalent>
4426.75636822998

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.09617544864

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.231630751924

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.204149025623

> <r_psp_Prime_Bond_SGB>
49969.3389446416

> <r_psp_Prime_Angle_Covalent>
2225.0822344635

> <r_psp_Prime_Angle_SGB>
-21647.7617274288

> <r_psp_Prime_Torsion_Covalent>
1733.46998474085

> <r_psp_Prime_NB14_LJ>
4236.91197844626

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25577.6700150548

> <r_psp_Prime_NB14_SGB>
-15629.7427605049

> <r_psp_Prime_NBShort_LJ>
-7877.11600321372

> <r_psp_Prime_NBShort_Lipo>
-2178.09617544864

> <r_psp_Prime_NBShort_Elec>
-53054.1293105874

> <r_psp_Prime_NBShort_SGB>
18022.4351256537

> <r_psp_Prime_NBLong_LJ>
-414.881191899217

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.91215672853

> <r_psp_Prime_NBLong_SGB>
-1166.71890145381

> <r_psp_Prime_Self_SGB>
-34740.0226418101

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
929

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NIMl1bQ0hdM1tDSDJdW0NIMl0zKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
37.888413

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,110054751-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1783

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-7.86296255116839

> <r_i_glide_ligand_efficiency>
-0.341867937007321

> <r_i_glide_ligand_efficiency_sa>
-0.972226936508959

> <r_i_glide_ligand_efficiency_ln>
-1.90133564227505

> <r_i_glide_gscore>
-7.86296255116839

> <r_i_glide_evdw>
-37.9734840393066

> <r_i_glide_ecoul>
0.541713058948517

> <r_i_glide_energy>
-37.4317709803581

> <r_i_glide_einternal>
6.99726486206055

> <r_i_glide_emodel>
-51.401503003827

> <i_i_glide_confnum>
91

> <i_i_glide_posenum>
385

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
110054751

> <s_rge_R1_s_m_title>
110054751

> <s_rge_R1_s_m_entry_id>
17487

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.782

> <s_rge_R1_s_m_smiles>
[*]CCC1CC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
640

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
782

> <r_rge_R1_r_sd_MW>
70.1329

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
5

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
0

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
2.0766

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CCC1CC1

> <i_rge_R1_i_sd_canvasUID>
723

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CCC1CC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
67b040c70ccaf3349a6e04615f2c3777b736b6b351d0d7645d320e37

> <i_psp_number_heavy_atoms>
23

> <r_psp_MMGBSA_dG_Bind>
-31.6625577471495

> <r_psp_MMGBSA_dG_Bind_Coulomb>
5.25377838336499

> <r_psp_MMGBSA_dG_Bind_Covalent>
9.15691349743975

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.134025668742993

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.6082739365506

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
18.567533332498

> <r_psp_MMGBSA_dG_Bind_vdW>
-40.8984833550808

> <r_psp_Lig_Strain_Energy>
16.6812575594711

> <r_psp_Lig_Strain_Coulomb>
2.17139261948893

> <r_psp_Lig_Strain_Covalent>
9.15711436555407

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
1.64775144317212

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.220365352638822

> <r_psp_Lig_Strain_vdW>
3.92536448389486

> <r_psp_Ligand_Energy>
21.9853101497802

> <r_psp_Ligand_Coulomb>
-5.8851032444582

> <r_psp_Ligand_Covalent>
27.1929289111311

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-3.96326917461246

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-4.48771387217657

> <r_psp_Ligand_vdW>
9.12846752989632

> <r_psp_Complex_Energy>
-34104.9282883312

> <r_psp_Complex_Coulomb>
-26459.5471388041

> <r_psp_Complex_Covalent>
4426.75636822998

> <r_psp_Complex_Hbond>
-550.231630751924

> <r_psp_Complex_Lipo>
-2178.09617544864

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5192.47196090227

> <r_psp_Complex_vdW>
-4055.08521666667

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.3438153065727

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
3.08238576383519

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.134025668742765

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.2560253797178

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
18.7878986851383

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-44.8238478389803

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.37663294552824

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.06494941829236

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-7.65629356346124

> <r_i_glide_lipo>
-5.04710527618593

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.15217642229629

> <r_i_glide_erotb>
1.15373639043688

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1991

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   310.438

> <r_qp_dipole>
     6.047

> <r_qp_SASA>
   645.251

> <r_qp_FOSA>
   431.144

> <r_qp_FISA>
    46.591

> <r_qp_PISA>
   167.516

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1122.929

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0325622

> <r_qp_ACxDN^.5/SA>
   0.0054793

> <r_qp_glob>
   0.8097253

> <r_qp_QPpolrz>
    37.175

> <r_qp_QPlogPC16>
    10.598

> <r_qp_QPlogPoct>
    16.263

> <r_qp_QPlogPw>
     7.017

> <r_qp_QPlogPo/w>
     4.921

> <r_qp_QPlogS>
    -6.066

> <r_qp_CIQPlogS>
    -4.689

> <r_qp_QPlogHERG>
    -5.410

> <r_qp_QPPCaco>
  3581.603

> <r_qp_QPlogBB>
    -0.212

> <r_qp_QPPMDCK>
  1964.455

> <r_qp_QPlogKp>
    -1.308

> <r_qp_IP(eV)>
     8.381

> <r_qp_EA(eV)>
     0.399

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.865

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    48.686

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.0131140867629359

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,110786860
                    3D
 Structure written by MMmdl.
 51 54  0  0  1  0            999 V2000
    3.5644    2.8292    3.3674 C   0  0  0  0  0  0
    2.9868    1.7389    2.7075 C   0  0  0  0  0  0
    2.4359    1.8450    1.3988 C   0  0  0  0  0  0
    2.4812    3.0878    0.7461 C   0  0  0  0  0  0
    3.0588    4.1746    1.4002 C   0  0  0  0  0  0
    3.5868    4.0445    2.6822 C   0  0  0  0  0  0
    1.9152    0.5508    1.0586 C   0  0  0  0  0  0
    2.2267   -0.3223    2.1055 C   0  0  0  0  0  0
    2.8164    0.4285    3.0990 N   0  0  0  0  0  0
    1.9251   -1.7232    2.2822 C   0  0  0  0  0  0
    1.6249   -2.3760    1.1440 N   0  0  0  0  0  0
    1.9504   -2.2537    3.3949 O   0  0  0  0  0  0
    1.2897   -3.7951    1.0244 C   0  0  0  0  0  0
    0.5218   -4.1215   -0.2792 C   0  0  0  0  0  0
    0.1802   -5.6159   -0.4407 C   0  0  0  0  0  0
    1.4104   -6.5181   -0.2520 C   0  0  0  0  0  0
    2.0922   -6.2549    1.1003 C   0  0  0  0  0  0
    2.4666   -4.7714    1.2892 C   0  0  0  0  0  0
    3.9788    2.7433    4.3612 H   0  0  0  0  0  0
    2.0688    3.2051   -0.2450 H   0  0  0  0  0  0
    3.0949    5.1344    0.9062 H   0  0  0  0  0  0
    4.0259    4.9087    3.1588 H   0  0  0  0  0  0
    3.0941    0.0182    3.9792 H   0  0  0  0  0  0
    1.7075   -1.8674    0.2751 H   0  0  0  0  0  0
    0.5667   -4.0025    1.8177 H   0  0  0  0  0  0
   -0.3961   -3.5340   -0.3328 H   0  0  0  0  0  0
    1.1356   -3.8265   -1.1321 H   0  0  0  0  0  0
   -0.5853   -5.8920    0.2861 H   0  0  0  0  0  0
   -0.2593   -5.7905   -1.4234 H   0  0  0  0  0  0
    1.1166   -7.5661   -0.3227 H   0  0  0  0  0  0
    2.1210   -6.3447   -1.0617 H   0  0  0  0  0  0
    1.4248   -6.5631    1.9066 H   0  0  0  0  0  0
    2.9839   -6.8763    1.1927 H   0  0  0  0  0  0
    3.2780   -4.5394    0.5974 H   0  0  0  0  0  0
    2.8614   -4.6303    2.2961 H   0  0  0  0  0  0
   -0.7509    2.4781   -1.1149 C   0  0  0  0  0  0
   -2.0623    1.8657   -0.6763 C   0  0  0  0  0  0
   -0.7964    1.5904    0.1074 C   0  0  0  0  0  0
   -0.1417    0.1901   -0.0153 C   0  0  0  0  0  0
    1.2818    0.2423   -0.1173 O   0  0  0  0  0  0
   -0.6538    2.2521    1.3605 O   0  0  0  0  0  0
   -1.3526    1.6511    2.4411 C   0  0  0  0  0  0
   -0.5999    3.5488   -0.9764 H   0  0  0  0  0  0
   -0.2757    2.1043   -2.0223 H   0  0  0  0  0  0
   -2.8197    2.5163   -0.2387 H   0  0  0  0  0  0
   -2.4966    1.0702   -1.2823 H   0  0  0  0  0  0
   -0.4604   -0.4660    0.7955 H   0  0  0  0  0  0
   -0.4913   -0.2994   -0.9251 H   0  0  0  0  0  0
   -1.2649    2.2867    3.3221 H   0  0  0  0  0  0
   -0.9359    0.6774    2.6997 H   0  0  0  0  0  0
   -2.4141    1.5336    2.2188 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 38  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 45  1  0  0  0
 37 46  1  0  0  0
 38 39  1  0  0  0
 38 41  1  0  0  0
 39 40  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 41 42  1  0  0  0
 42 49  1  0  0  0
 42 50  1  0  0  0
 42 51  1  0  0  0
M  END
> <s_m_entry_id>
7794

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34107.8702025543

> <r_psp_Prime_Solv_GB>
-5188.53276873425

> <r_psp_Prime_Coulomb>
-26461.5564552821

> <r_psp_Prime_vdW>
-4055.26461236807

> <r_psp_Prime_Covalent>
4421.0497934764

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.1970370963

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.116588562505

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.972364942061

> <r_psp_Prime_Bond_SGB>
49967.813750139

> <r_psp_Prime_Angle_Covalent>
2223.30132094098

> <r_psp_Prime_Angle_SGB>
-21649.853311608

> <r_psp_Prime_Torsion_Covalent>
1730.77610759336

> <r_psp_Prime_NB14_LJ>
4241.00557345253

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25574.6015664088

> <r_psp_Prime_NB14_SGB>
-15622.1747469276

> <r_psp_Prime_NBShort_LJ>
-7881.04899936123

> <r_psp_Prime_NBShort_Lipo>
-2177.1970370963

> <r_psp_Prime_NBShort_Elec>
-53054.0885202486

> <r_psp_Prime_NBShort_SGB>
18019.6074708496

> <r_psp_Prime_NBLong_LJ>
-415.221186459363

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.93049855773

> <r_psp_Prime_NBLong_SGB>
-1164.45546170016

> <r_psp_Prime_Self_SGB>
-34739.4704694871

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
718

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE9bQ0gyXUMzKFtDSDJdW0NIMl0zKU9bQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
37.407471

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,110786860-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
642

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.50071096247676

> <r_i_glide_ligand_efficiency>
-0.30002843849907

> <r_i_glide_ligand_efficiency_sa>
-0.877288475198295

> <r_i_glide_ligand_efficiency_ln>
-1.77789327627605

> <r_i_glide_gscore>
-7.50071096247676

> <r_i_glide_evdw>
-40.7663803100586

> <r_i_glide_ecoul>
-0.990853548049927

> <r_i_glide_energy>
-41.7572338581085

> <r_i_glide_einternal>
3.85112977027893

> <r_i_glide_emodel>
-57.7905554926444

> <i_i_glide_confnum>
3

> <i_i_glide_posenum>
91

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
110786860

> <s_rge_R1_s_m_title>
110786860

> <s_rge_R1_s_m_entry_id>
16463

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.259

> <s_rge_R1_s_m_smiles>
[*]OCC1(CC1)OC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
184

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
259

> <r_rge_R1_r_sd_MW>
102.1317

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
29.46

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.143

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
C1CC1(CO)OC

> <i_rge_R1_i_sd_canvasUID>
204

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
C1CC1(CO)OC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
4a36390dbfd323af156b7c295b8bbbbb334ad12e8bd118ecc848fbef

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-42.4257750229081

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-2.6937311379661

> <r_psp_MMGBSA_dG_Bind_Covalent>
0.985775775026013

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0189834793242198

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.6092061905761

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
27.2324277897669

> <r_psp_MMGBSA_dG_Bind_vdW>
-43.3220577797438

> <r_psp_Lig_Strain_Energy>
6.58852263040031

> <r_psp_Lig_Strain_Coulomb>
3.23168063763352

> <r_psp_Lig_Strain_Covalent>
0.985976643139857

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0379662421912301

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.3173186691949

> <r_psp_Lig_Strain_vdW>
3.72615026101304

> <r_psp_Ligand_Energy>
29.8066132023572

> <r_psp_Ligand_Coulomb>
0.0530897988958756

> <r_psp_Ligand_Covalent>
29.6574918799623

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.0631985682449

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.21341616142367

> <r_psp_Ligand_vdW>
11.3726462531676

> <r_psp_Complex_Energy>
-34107.8702025543

> <r_psp_Complex_Coulomb>
-26461.5564552821

> <r_psp_Complex_Covalent>
4421.0497934764

> <r_psp_Complex_Hbond>
-550.116588562505

> <r_psp_Complex_Lipo>
-2177.1970370963

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.53276873425

> <r_psp_Complex_vdW>
-4055.26461236807

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.0142976532516

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.92541177563908

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0189834793239925

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.5712399483796

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.5497464589635

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-47.0482080407614

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.69703100091632

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.54554650137448

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.0561800783111

> <r_i_glide_lipo>
-4.50724877138302

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.77679356155432

> <r_i_glide_erotb>
0.970278418171002

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2264

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   342.437

> <r_qp_dipole>
     2.886

> <r_qp_SASA>
   605.660

> <r_qp_FOSA>
   398.621

> <r_qp_FISA>
    55.678

> <r_qp_PISA>
   151.361

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1120.718

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0074316

> <r_qp_ACxDN^.5/SA>
   0.0093400

> <r_qp_glob>
   0.8615235

> <r_qp_QPpolrz>
    36.290

> <r_qp_QPlogPC16>
    10.582

> <r_qp_QPlogPoct>
    16.595

> <r_qp_QPlogPw>
     8.131

> <r_qp_QPlogPo/w>
     4.265

> <r_qp_QPlogS>
    -4.754

> <r_qp_CIQPlogS>
    -4.799

> <r_qp_QPlogHERG>
    -4.495

> <r_qp_QPPCaco>
  2937.034

> <r_qp_QPlogBB>
    -0.298

> <r_qp_QPPMDCK>
  1585.274

> <r_qp_QPlogKp>
    -1.436

> <r_qp_IP(eV)>
     8.277

> <r_qp_EA(eV)>
     0.412

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.582

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    62.712

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.221064371457495

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,114324472
                    3D
 Structure written by MMmdl.
 50 53  0  0  1  0            999 V2000
   -3.1219    1.6486   -0.1767 C   0  0  0  0  0  0
   -2.1245    0.6708   -0.0916 C   0  0  0  0  0  0
   -0.7406    0.9919   -0.0136 C   0  0  0  0  0  0
   -0.3680    2.3473   -0.0226 C   0  0  0  0  0  0
   -1.3574    3.3250   -0.1088 C   0  0  0  0  0  0
   -2.7038    2.9794   -0.1839 C   0  0  0  0  0  0
   -0.0047   -0.2446    0.0657 C   0  0  0  0  0  0
   -0.9513   -1.2759    0.0194 C   0  0  0  0  0  0
   -2.2035   -0.7006   -0.0571 N   0  0  0  0  0  0
   -0.7421   -2.7058    0.1320 C   0  0  0  0  0  0
   -1.7671   -3.4669   -0.3033 N   0  0  0  0  0  0
    0.3081   -3.1709    0.5768 O   0  0  0  0  0  0
   -1.8103   -4.9307   -0.3011 C   0  0  0  0  0  0
   -1.8736   -5.5869    1.1044 C   0  0  0  0  0  0
   -1.9664   -7.1252    1.0642 C   0  0  0  0  0  0
   -3.0900   -7.6195    0.1390 C   0  0  0  0  0  0
   -2.9401   -7.0428   -1.2780 C   0  0  0  0  0  0
   -2.8673   -5.5032   -1.2762 C   0  0  0  0  0  0
   -4.1701    1.3946   -0.2332 H   0  0  0  0  0  0
    0.6720    2.6331    0.0375 H   0  0  0  0  0  0
   -1.0758    4.3678   -0.1162 H   0  0  0  0  0  0
   -3.4439    3.7637   -0.2479 H   0  0  0  0  0  0
   -3.0454   -1.2572   -0.0763 H   0  0  0  0  0  0
   -2.6179   -3.0042   -0.5867 H   0  0  0  0  0  0
   -0.8560   -5.2588   -0.7219 H   0  0  0  0  0  0
   -1.0056   -5.3009    1.6999 H   0  0  0  0  0  0
   -2.7533   -5.2107    1.6289 H   0  0  0  0  0  0
   -1.0135   -7.5339    0.7242 H   0  0  0  0  0  0
   -2.1186   -7.5132    2.0720 H   0  0  0  0  0  0
   -3.0861   -8.7095    0.0991 H   0  0  0  0  0  0
   -4.0583   -7.3325    0.5519 H   0  0  0  0  0  0
   -2.0374   -7.4464   -1.7393 H   0  0  0  0  0  0
   -3.7715   -7.3728   -1.9022 H   0  0  0  0  0  0
   -3.8502   -5.1238   -0.9919 H   0  0  0  0  0  0
   -2.6745   -5.1513   -2.2907 H   0  0  0  0  0  0
    1.5098   -0.3362    0.1786 C   0  0  0  0  0  0
    2.0053   -0.1017    1.5991 C   0  0  0  0  0  0
    1.3200    0.1250    2.7923 C   0  0  0  0  0  0
    2.2463    0.2764    3.8221 C   0  0  0  0  0  0
    3.4974    0.1379    3.2547 C   0  0  0  0  0  0
    3.3546   -0.0932    1.9059 N   0  0  0  0  0  0
    4.4510   -0.2952    0.9704 C   0  0  0  0  0  0
    1.8745   -1.2962   -0.1861 H   0  0  0  0  0  0
    1.9655    0.3896   -0.4958 H   0  0  0  0  0  0
    0.2469    0.1754    2.9026 H   0  0  0  0  0  0
    2.0273    0.4639    4.8631 H   0  0  0  0  0  0
    4.4814    0.1832    3.6981 H   0  0  0  0  0  0
    5.4065   -0.2458    1.4939 H   0  0  0  0  0  0
    4.4278    0.4855    0.2097 H   0  0  0  0  0  0
    4.3563   -1.2769    0.5053 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 41  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 38 45  1  0  0  0
 39 40  2  0  0  0
 39 46  1  0  0  0
 40 41  1  0  0  0
 40 47  1  0  0  0
 41 42  1  0  0  0
 42 48  1  0  0  0
 42 49  1  0  0  0
 42 50  1  0  0  0
M  END
> <s_m_entry_id>
8059

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34134.6482621306

> <r_psp_Prime_Solv_GB>
-5190.14644335515

> <r_psp_Prime_Coulomb>
-26475.3319385121

> <r_psp_Prime_vdW>
-4062.80382065385

> <r_psp_Prime_Covalent>
4417.60078612633

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.61670666508

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.097605083181

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.359610927187

> <r_psp_Prime_Bond_SGB>
49970.0781072054

> <r_psp_Prime_Angle_Covalent>
2226.70202879814

> <r_psp_Prime_Angle_SGB>
-21649.7132620099

> <r_psp_Prime_Torsion_Covalent>
1722.539146401

> <r_psp_Prime_NB14_LJ>
4236.71427893607

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25568.7384754058

> <r_psp_Prime_NB14_SGB>
-15626.998088407

> <r_psp_Prime_NBShort_LJ>
-7884.32628790619

> <r_psp_Prime_NBShort_Lipo>
-2177.61670666508

> <r_psp_Prime_NBShort_Elec>
-53062.1622567823

> <r_psp_Prime_NBShort_SGB>
18022.7362103305

> <r_psp_Prime_NBLong_LJ>
-415.191811683723

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.09184286441

> <r_psp_Prime_NBLong_SGB>
-1164.19675279551

> <r_psp_Prime_Self_SGB>
-34742.0526576787

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
983

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11uMVtjSF1bY0hdW2NIXWMxW0NIMl1jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
33.107668

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,114324472-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
645

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-9.3457786965352

> <r_i_glide_ligand_efficiency>
-0.373831147861408

> <r_i_glide_ligand_efficiency_sa>
-1.09308890627039

> <r_i_glide_ligand_efficiency_ln>
-2.21522962146608

> <r_i_glide_gscore>
-9.3457786965352

> <r_i_glide_evdw>
-42.9077682495117

> <r_i_glide_ecoul>
1.28735268115997

> <r_i_glide_energy>
-41.6204155683517

> <r_i_glide_einternal>
1.61335933208466

> <r_i_glide_emodel>
-63.4813671883932

> <i_i_glide_confnum>
14

> <i_i_glide_posenum>
332

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
114324472

> <s_rge_R1_s_m_title>
114324472

> <s_rge_R1_s_m_entry_id>
16466

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.261

> <s_rge_R1_s_m_smiles>
[*]Cc1cccn1C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
186

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
261

> <r_rge_R1_r_sd_MW>
95.1424

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
4.93

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.0476

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1cccn1C

> <i_rge_R1_i_sd_canvasUID>
206

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1cccn1C

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
0649969d197194557963d1951349d4c7bcab8e79031103b85aba58bd

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-43.0958619447047

> <r_psp_MMGBSA_dG_Bind_Coulomb>
3.31413382789469

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.11801143834236

> <r_psp_MMGBSA_dG_Bind_Hbond>
-2.27373675443232e-013

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.9001582010324

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
22.3710238476124

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.9988728574262

> <r_psp_Lig_Strain_Energy>
9.75980401257192

> <r_psp_Lig_Strain_Coulomb>
0.975153202492294

> <r_psp_Lig_Strain_Covalent>
2.11821230645528

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
1.56263555669436

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.817860150575086

> <r_psp_Lig_Strain_vdW>
4.28594279635492

> <r_psp_Ligand_Energy>
3.69864054788655

> <r_psp_Ligand_Coulomb>
-19.7302583970181

> <r_psp_Ligand_Covalent>
25.0762488665762

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-4.19191612656727

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-5.96568684017399

> <r_psp_Ligand_vdW>
8.51025304506969

> <r_psp_Complex_Energy>
-34134.6482621306

> <r_psp_Complex_Coulomb>
-26475.3319385121

> <r_psp_Complex_Covalent>
4417.60078612633

> <r_psp_Complex_Hbond>
-550.097605083181

> <r_psp_Complex_Lipo>
-2177.61670666508

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.14644335515

> <r_psp_Complex_vdW>
-4062.80382065385

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-52.8556659572205

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
2.33898062536173

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.4627937577216

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
21.5531636970391

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-52.2848156537857

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.72383447778819

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.58575171668228

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.2150107596615

> <r_i_glide_lipo>
-5.83586626247905

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.39628846794963

> <r_i_glide_erotb>
0.838661544195077

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
99

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   335.448

> <r_qp_dipole>
     5.607

> <r_qp_SASA>
   666.602

> <r_qp_FOSA>
   337.643

> <r_qp_FISA>
    48.784

> <r_qp_PISA>
   280.174

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1162.849

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0270339

> <r_qp_ACxDN^.5/SA>
   0.0053038

> <r_qp_glob>
   0.8022578

> <r_qp_QPpolrz>
    40.490

> <r_qp_QPlogPC16>
    11.800

> <r_qp_QPlogPoct>
    17.555

> <r_qp_QPlogPw>
     8.070

> <r_qp_QPlogPo/w>
     5.290

> <r_qp_QPlogS>
    -6.616

> <r_qp_CIQPlogS>
    -5.694

> <r_qp_QPlogHERG>
    -6.068

> <r_qp_QPPCaco>
  3414.110

> <r_qp_QPlogBB>
    -0.183

> <r_qp_QPPMDCK>
  1865.348

> <r_qp_QPlogKp>
    -1.048

> <r_qp_IP(eV)>
     8.328

> <r_qp_EA(eV)>
     0.356

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     1.015

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    51.343

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00727716418196233

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,114324581
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
   -3.3863    1.8604    0.3388 C   0  0  0  0  0  0
   -2.2984    0.9822    0.2827 C   0  0  0  0  0  0
   -0.9487    1.4322    0.3255 C   0  0  0  0  0  0
   -0.7056    2.8122    0.4371 C   0  0  0  0  0  0
   -1.7866    3.6899    0.4957 C   0  0  0  0  0  0
   -3.0964    3.2208    0.4461 C   0  0  0  0  0  0
   -0.1061    0.2694    0.2355 C   0  0  0  0  0  0
   -0.9460   -0.8478    0.1661 C   0  0  0  0  0  0
   -2.2478   -0.3886    0.1777 N   0  0  0  0  0  0
   -0.5937   -2.2434   -0.0055 C   0  0  0  0  0  0
   -1.5741   -3.1209    0.2909 N   0  0  0  0  0  0
    0.5286   -2.5797   -0.3868 O   0  0  0  0  0  0
   -1.4794   -4.5782    0.1787 C   0  0  0  0  0  0
   -2.5457   -5.3215    1.0193 C   0  0  0  0  0  0
   -2.4700   -6.8562    0.8977 C   0  0  0  0  0  0
   -2.4617   -7.3242   -0.5664 C   0  0  0  0  0  0
   -1.3250   -6.6572   -1.3574 C   0  0  0  0  0  0
   -1.3767   -5.1190   -1.2731 C   0  0  0  0  0  0
   -4.4073    1.5105    0.3025 H   0  0  0  0  0  0
    0.3047    3.1924    0.4768 H   0  0  0  0  0  0
   -1.6056    4.7514    0.5812 H   0  0  0  0  0  0
   -3.9100    3.9297    0.4930 H   0  0  0  0  0  0
   -3.0348   -1.0169    0.1089 H   0  0  0  0  0  0
   -2.4802   -2.7577    0.5451 H   0  0  0  0  0  0
   -0.5321   -4.8537    0.6497 H   0  0  0  0  0  0
   -2.4614   -5.0394    2.0700 H   0  0  0  0  0  0
   -3.5373   -5.0097    0.6870 H   0  0  0  0  0  0
   -1.5670   -7.2131    1.3956 H   0  0  0  0  0  0
   -3.3071   -7.3118    1.4281 H   0  0  0  0  0  0
   -2.3572   -8.4090   -0.6099 H   0  0  0  0  0  0
   -3.4202   -7.0903   -1.0324 H   0  0  0  0  0  0
   -0.3653   -7.0060   -0.9730 H   0  0  0  0  0  0
   -1.3645   -6.9721   -2.4008 H   0  0  0  0  0  0
   -2.2475   -4.7804   -1.8367 H   0  0  0  0  0  0
   -0.4991   -4.7081   -1.7738 H   0  0  0  0  0  0
    1.3302    0.3110   -3.0597 C   0  0  0  0  0  0
    1.7105    1.4053   -2.0508 C   0  0  0  0  0  0
    2.1281    0.8119   -0.7863 N   0  0  0  0  0  0
    1.3515    0.2896    0.2263 C   0  0  0  0  0  0
    2.1034   -0.2106    1.1788 N   0  0  0  0  0  0
    3.4315   -0.0227    0.8044 N   0  0  0  0  0  0
    3.4116    0.5737   -0.3600 C   0  0  0  0  0  0
    1.0289    0.7496   -4.0111 H   0  0  0  0  0  0
    0.4974   -0.2934   -2.6978 H   0  0  0  0  0  0
    2.1686   -0.3584   -3.2555 H   0  0  0  0  0  0
    2.5265    2.0182   -2.4356 H   0  0  0  0  0  0
    0.8686    2.0723   -1.8665 H   0  0  0  0  0  0
    4.2587    0.8610   -0.9654 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 46  1  0  0  0
 37 47  1  0  0  0
 38 42  1  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 40 41  1  0  0  0
 41 42  2  0  0  0
 42 48  1  0  0  0
M  END
> <s_m_entry_id>
7622

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34118.6752721994

> <r_psp_Prime_Solv_GB>
-5188.64883541689

> <r_psp_Prime_Coulomb>
-26470.6038518065

> <r_psp_Prime_vdW>
-4060.22789680188

> <r_psp_Prime_Covalent>
4422.31925234245

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.09676007971

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.164646449347

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.463159638767

> <r_psp_Prime_Bond_SGB>
49966.7503719795

> <r_psp_Prime_Angle_Covalent>
2226.31366564907

> <r_psp_Prime_Angle_SGB>
-21651.3780731059

> <r_psp_Prime_Torsion_Covalent>
1728.54242705461

> <r_psp_Prime_NB14_LJ>
4236.86548424449

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25582.2161178225

> <r_psp_Prime_NB14_SGB>
-15626.5347898933

> <r_psp_Prime_NBShort_LJ>
-7881.52016936976

> <r_psp_Prime_NBShort_Lipo>
-2175.09676007971

> <r_psp_Prime_NBShort_Elec>
-53067.3379208012

> <r_psp_Prime_NBShort_SGB>
18028.3704043898

> <r_psp_Prime_NBLong_LJ>
-415.573211676607

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1014.51795117218

> <r_psp_Prime_NBLong_SGB>
-1166.18182222379

> <r_psp_Prime_Self_SGB>
-34739.6749265632

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
546

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKG4zW0NIMl1bQ0gzXSlubltjSF0zKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
36.52673

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,114324581-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
653

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-9.07496689392932

> <r_i_glide_ligand_efficiency>
-0.362998675757173

> <r_i_glide_ligand_efficiency_sa>
-1.0614145657229

> <r_i_glide_ligand_efficiency_ln>
-2.15103910867365

> <r_i_glide_gscore>
-9.07496689392932

> <r_i_glide_evdw>
-41.806697845459

> <r_i_glide_ecoul>
-1.04086339473724

> <r_i_glide_energy>
-42.8475612401962

> <r_i_glide_einternal>
4.2829122543335

> <r_i_glide_emodel>
-63.9798733565337

> <i_i_glide_confnum>
38

> <i_i_glide_posenum>
274

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
114324581

> <s_rge_R1_s_m_title>
114324581

> <s_rge_R1_s_m_entry_id>
16473

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.263

> <s_rge_R1_s_m_smiles>
[*]c1nncn1CC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
188

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
263

> <r_rge_R1_r_sd_MW>
97.1185

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
30.71

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.2514

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CCn1cnnc1

> <i_rge_R1_i_sd_canvasUID>
208

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CCn1cnnc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
7ba1445c772e5a5ac659fc031afe44c04085e4370356927e0012bec2

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-38.263909340094

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.0681723553862

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.30087546146933

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0670413661658813

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.5619552866656

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
32.6543664253923

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.5219822186518

> <r_psp_Lig_Strain_Energy>
6.1556325997889

> <r_psp_Lig_Strain_Coulomb>
3.42113853727416

> <r_psp_Lig_Strain_Covalent>
3.30107632958062

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.446896702654525

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.62289353939047

> <r_psp_Lig_Strain_vdW>
0.609414569670085

> <r_psp_Ligand_Energy>
14.8396778744727

> <r_psp_Ligand_Coulomb>
-5.61986550809992

> <r_psp_Ligand_Covalent>
28.6118510595721

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.01017245556581

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-14.751421479693

> <r_psp_Ligand_vdW>
8.60928625825931

> <r_psp_Complex_Energy>
-34118.6752721994

> <r_psp_Complex_Coulomb>
-26470.6038518065

> <r_psp_Complex_Covalent>
4422.31925234245

> <r_psp_Complex_Hbond>
-550.164646449347

> <r_psp_Complex_Lipo>
-2175.09676007971

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.64883541689

> <r_psp_Complex_vdW>
-4060.22789680188

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-44.4195419398311

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-9.489310892699

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0670413661656539

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.0088519893152

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
34.2772599647842

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.1313967883266

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.53055637360376

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.29583456040564

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.06969319043405

> <r_i_glide_lipo>
-4.2842003144666

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-3.20828876851328

> <r_i_glide_erotb>
0.6639865905341

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
246

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   337.424

> <r_qp_dipole>
    10.587

> <r_qp_SASA>
   641.981

> <r_qp_FOSA>
   338.595

> <r_qp_FISA>
    99.855

> <r_qp_PISA>
   203.531

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1126.956

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0994490

> <r_qp_ACxDN^.5/SA>
   0.0099130

> <r_qp_glob>
   0.8157952

> <r_qp_QPpolrz>
    38.964

> <r_qp_QPlogPC16>
    11.266

> <r_qp_QPlogPoct>
    19.300

> <r_qp_QPlogPw>
    10.028

> <r_qp_QPlogPo/w>
     3.843

> <r_qp_QPlogS>
    -5.726

> <r_qp_CIQPlogS>
    -5.012

> <r_qp_QPlogHERG>
    -5.483

> <r_qp_QPPCaco>
  1119.365

> <r_qp_QPlogBB>
    -0.618

> <r_qp_QPPMDCK>
   558.834

> <r_qp_QPlogKp>
    -2.355

> <r_qp_IP(eV)>
     8.691

> <r_qp_EA(eV)>
     0.703

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.619

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    81.245

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00280227007950901

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,114324614
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.3328    1.6962    0.2148 C   0  0  0  0  0  0
   -2.2688    0.7917    0.1248 C   0  0  0  0  0  0
   -0.9084    1.2085    0.0794 C   0  0  0  0  0  0
   -0.6321    2.5864    0.1363 C   0  0  0  0  0  0
   -1.6884    3.4908    0.2278 C   0  0  0  0  0  0
   -3.0086    3.0516    0.2650 C   0  0  0  0  0  0
   -0.0955    0.0211   -0.0148 C   0  0  0  0  0  0
   -0.9693   -1.0762   -0.0022 C   0  0  0  0  0  0
   -2.2564   -0.5813    0.0600 N   0  0  0  0  0  0
   -0.6745   -2.4902   -0.1369 C   0  0  0  0  0  0
   -1.6531   -3.3169    0.2850 N   0  0  0  0  0  0
    0.4028   -2.8855   -0.5851 O   0  0  0  0  0  0
   -1.6132   -4.7805    0.2563 C   0  0  0  0  0  0
   -2.6371   -5.4299    1.2189 C   0  0  0  0  0  0
   -2.6287   -6.9710    1.1883 C   0  0  0  0  0  0
   -2.7473   -7.5249   -0.2405 C   0  0  0  0  0  0
   -1.6497   -6.9532   -1.1524 C   0  0  0  0  0  0
   -1.6388   -5.4117   -1.1617 C   0  0  0  0  0  0
   -4.3618    1.3691    0.2453 H   0  0  0  0  0  0
    0.3853    2.9474    0.1097 H   0  0  0  0  0  0
   -1.4794    4.5497    0.2700 H   0  0  0  0  0  0
   -3.8024    3.7808    0.3351 H   0  0  0  0  0  0
   -3.0615   -1.1903    0.0527 H   0  0  0  0  0  0
   -2.5294   -2.9084    0.5738 H   0  0  0  0  0  0
   -0.6425   -5.0628    0.6727 H   0  0  0  0  0  0
   -2.4620   -5.0898    2.2406 H   0  0  0  0  0  0
   -3.6393   -5.0983    0.9424 H   0  0  0  0  0  0
   -1.7066   -7.3365    1.6430 H   0  0  0  0  0  0
   -3.4421   -7.3574    1.8038 H   0  0  0  0  0  0
   -2.6864   -8.6139   -0.2233 H   0  0  0  0  0  0
   -3.7288   -7.2802   -0.6495 H   0  0  0  0  0  0
   -0.6771   -7.3179   -0.8181 H   0  0  0  0  0  0
   -1.7794   -7.3281   -2.1684 H   0  0  0  0  0  0
   -2.5365   -5.0729   -1.6813 H   0  0  0  0  0  0
   -0.7863   -5.0680   -1.7491 H   0  0  0  0  0  0
    4.8518    0.7651   -1.1168 C   0  0  0  0  0  0
    3.5851    0.3156   -0.5443 N   0  0  0  0  0  0
    3.4682   -0.5929    0.4870 C   0  0  0  0  0  0
    2.1330   -0.7693    0.7531 N   0  3  0  0  0  0
    1.3704    0.0139   -0.0983 C   0  0  0  0  0  0
    2.2885    0.6940   -0.9143 C   0  0  0  0  0  0
    2.0517    1.5205   -1.8567 O   0  5  0  0  0  0
    5.6859    0.2605   -0.6273 H   0  0  0  0  0  0
    4.9563    1.8402   -0.9665 H   0  0  0  0  0  0
    4.8748    0.5309   -2.1816 H   0  0  0  0  0  0
    4.2834   -1.0838    0.9982 H   0  0  0  0  0  0
    1.7589   -1.3851    1.4611 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 37  1  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 38 46  1  0  0  0
 38 39  2  0  0  0
 39 47  1  0  0  0
 39 40  1  0  0  0
 40 41  2  0  0  0
 41 42  1  0  0  0
M  CHG  2  39   1  42  -1
M  END
> <s_m_entry_id>
7612

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34112.580639309

> <r_psp_Prime_Solv_GB>
-5153.78310965779

> <r_psp_Prime_Coulomb>
-26497.9455305278

> <r_psp_Prime_vdW>
-4065.63640445531

> <r_psp_Prime_Covalent>
4423.32785758282

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2172.13420560181

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.15671266163

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.444326862217

> <r_psp_Prime_Bond_SGB>
49972.2053858017

> <r_psp_Prime_Angle_Covalent>
2224.79769214375

> <r_psp_Prime_Angle_SGB>
-21649.5886345542

> <r_psp_Prime_Torsion_Covalent>
1731.08583857686

> <r_psp_Prime_NB14_LJ>
4238.89437384229

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25590.8598860987

> <r_psp_Prime_NB14_SGB>
-15632.6080986579

> <r_psp_Prime_NBShort_LJ>
-7889.53111601691

> <r_psp_Prime_NBShort_Lipo>
-2172.13420560181

> <r_psp_Prime_NBShort_Elec>
-53084.6612642698

> <r_psp_Prime_NBShort_SGB>
18039.2153435791

> <r_psp_Prime_NBLong_LJ>
-414.999662280685

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
995.855847643356

> <r_psp_Prime_NBLong_SGB>
-1138.11740452939

> <r_psp_Prime_Self_SGB>
-34744.8897012971

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
536

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKGMzW09IXSluW2NIXW4zW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
0.969120991280507

> <r_epik_Ionization_Penalty>
  0.0345

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0345

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
7.47043369058916e-007

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
2

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
39.500783

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,114324614-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
656

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-9.09417302217629

> <r_i_glide_ligand_efficiency>
-0.363766920887052

> <r_i_glide_ligand_efficiency_sa>
-1.06366092810755

> <r_i_glide_ligand_efficiency_ln>
-2.15559153662941

> <r_i_glide_gscore>
-9.09417302217629

> <r_i_glide_evdw>
-40.1695823669434

> <r_i_glide_ecoul>
-1.52428483963013

> <r_i_glide_energy>
-41.6938672065735

> <r_i_glide_einternal>
4.094398021698

> <r_i_glide_emodel>
-61.8972714167756

> <i_i_glide_confnum>
71

> <i_i_glide_posenum>
46

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
114324614

> <s_rge_R1_s_m_title>
114324614

> <s_rge_R1_s_m_entry_id>
16476

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.264

> <s_rge_R1_s_m_smiles>
[*]c1c(O)n(C)cn1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
189

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
264

> <r_rge_R1_r_sd_MW>
98.1032

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
38.05

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.0152

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cn1cncc1O

> <i_rge_R1_i_sd_canvasUID>
209

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cn1cncc1O

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
65169e73c17e06bf2be4a80de4dedff1db66cad88f992b49455b7103

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-33.774373241642

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-37.1880798459897

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.18741391784988

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0591075784491295

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.4769123756464

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
73.1014292203572

> <r_psp_MMGBSA_dG_Bind_vdW>
-53.3391165796775

> <r_psp_Lig_Strain_Energy>
4.87180520684464

> <r_psp_Lig_Strain_Coulomb>
-0.367204933955286

> <r_psp_Lig_Strain_Covalent>
4.18761478596263

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0297650121016211

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.278902396746446

> <r_psp_Lig_Strain_vdW>
1.30053273948209

> <r_psp_Ligand_Energy>
16.4447746664126

> <r_psp_Ligand_Coulomb>
-1.84163673876558

> <r_psp_Ligand_Covalent>
28.7339178435644

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.13266088868235

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-20.3327585155611

> <r_psp_Ligand_vdW>
11.0179129658572

> <r_psp_Complex_Energy>
-34112.580639309

> <r_psp_Complex_Coulomb>
-26497.9455305278

> <r_psp_Complex_Covalent>
4423.32785758282

> <r_psp_Complex_Hbond>
-550.15671266163

> <r_psp_Complex_Lipo>
-2172.13420560181

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5153.78310965779

> <r_psp_Complex_vdW>
-4065.63640445531

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-38.6461784484345

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-36.8208749120749

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0591075784489021

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.5066773877434

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
73.3803316171052

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-54.6396493191642

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.35097492966568

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.02646239449852

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.00553859456083

> <r_i_glide_lipo>
-4.7954921283184

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.72212629462438

> <r_i_glide_erotb>
0.660567245058171

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
233

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   338.408

> <r_qp_dipole>
     4.334

> <r_qp_SASA>
   651.583

> <r_qp_FOSA>
   328.366

> <r_qp_FISA>
    99.847

> <r_qp_PISA>
   223.371

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1122.408

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0167327

> <r_qp_ACxDN^.5/SA>
   0.0106329

> <r_qp_glob>
   0.8016088

> <r_qp_QPpolrz>
    38.972

> <r_qp_QPlogPC16>
    11.592

> <r_qp_QPlogPoct>
    19.328

> <r_qp_QPlogPw>
    11.158

> <r_qp_QPlogPo/w>
     3.812

> <r_qp_QPlogS>
    -5.840

> <r_qp_CIQPlogS>
    -5.098

> <r_qp_QPlogHERG>
    -5.807

> <r_qp_QPPCaco>
  1119.577

> <r_qp_QPlogBB>
    -0.653

> <r_qp_QPPMDCK>
   558.948

> <r_qp_QPlogKp>
    -2.285

> <r_qp_IP(eV)>
     7.938

> <r_qp_EA(eV)>
     0.367

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.586

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    83.149

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00253923618340518

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,114324614
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.3108    1.6975   -0.1788 C   0  0  0  0  0  0
   -2.2560    0.7814   -0.1038 C   0  0  0  0  0  0
   -0.8930    1.1845   -0.0319 C   0  0  0  0  0  0
   -0.6032    2.5603   -0.0390 C   0  0  0  0  0  0
   -1.6506    3.4767   -0.1147 C   0  0  0  0  0  0
   -2.9741    3.0509   -0.1829 C   0  0  0  0  0  0
   -0.0844   -0.0064    0.0427 C   0  0  0  0  0  0
   -0.9686   -1.0914   -0.0077 C   0  0  0  0  0  0
   -2.2532   -0.5921   -0.0758 N   0  0  0  0  0  0
   -0.6716   -2.5065    0.0889 C   0  0  0  0  0  0
   -1.6636   -3.3284   -0.3116 N   0  0  0  0  0  0
    0.4187   -2.9080    0.4963 O   0  0  0  0  0  0
   -1.6205   -4.7923   -0.2947 C   0  0  0  0  0  0
   -1.6243   -5.4305    1.1204 C   0  0  0  0  0  0
   -1.6293   -6.9717    1.1038 C   0  0  0  0  0  0
   -2.7393   -7.5415    0.2062 C   0  0  0  0  0  0
   -2.6422   -6.9810   -1.2219 C   0  0  0  0  0  0
   -2.6553   -5.4396   -1.2469 C   0  0  0  0  0  0
   -4.3421    1.3805   -0.2311 H   0  0  0  0  0  0
    0.4174    2.9095    0.0156 H   0  0  0  0  0  0
   -1.4330    4.5350   -0.1196 H   0  0  0  0  0  0
   -3.7611    3.7890   -0.2394 H   0  0  0  0  0  0
   -3.0605   -1.1980   -0.0965 H   0  0  0  0  0  0
   -2.5457   -2.9183   -0.5791 H   0  0  0  0  0  0
   -0.6550   -5.0706   -0.7251 H   0  0  0  0  0  0
   -0.7656   -5.0855    1.6978 H   0  0  0  0  0  0
   -2.5165   -5.0976    1.6531 H   0  0  0  0  0  0
   -0.6608   -7.3311    0.7522 H   0  0  0  0  0  0
   -1.7417   -7.3526    2.1197 H   0  0  0  0  0  0
   -2.6769   -8.6302    0.1835 H   0  0  0  0  0  0
   -3.7150   -7.2999    0.6306 H   0  0  0  0  0  0
   -1.7243   -7.3413   -1.6891 H   0  0  0  0  0  0
   -3.4620   -7.3681   -1.8284 H   0  0  0  0  0  0
   -3.6548   -5.1108   -0.9574 H   0  0  0  0  0  0
   -2.4927   -5.0958   -2.2696 H   0  0  0  0  0  0
    1.4350   -0.0156    0.1445 C   0  0  0  0  0  0
    1.9164   -0.0836    1.5313 N   0  0  0  0  0  0
    1.4785    0.7378    2.5577 C   0  0  0  0  0  0
    2.1515    0.4043    3.7085 N   0  3  0  0  0  0
    3.0341   -0.6190    3.4254 C   0  0  0  0  0  0
    2.9021   -0.9218    2.0740 C   0  0  0  0  0  0
    3.5515   -1.7920    1.4109 O   0  5  0  0  0  0
    1.8450   -0.8529   -0.4203 H   0  0  0  0  0  0
    1.8709    0.8757   -0.3080 H   0  0  0  0  0  0
    0.7272    1.5093    2.4733 H   0  0  0  0  0  0
    3.6713   -1.0274    4.1957 H   0  0  0  0  0  0
    2.0255    0.8405    4.6112 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 37  1  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 38 45  1  0  0  0
 38 39  2  0  0  0
 39 47  1  0  0  0
 39 40  1  0  0  0
 40 46  1  0  0  0
 40 41  2  0  0  0
 41 42  1  0  0  0
M  CHG  2  39   1  42  -1
M  END
> <s_m_entry_id>
7555

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34134.867679272

> <r_psp_Prime_Solv_GB>
-5165.7755211163

> <r_psp_Prime_Coulomb>
-26510.8639349251

> <r_psp_Prime_vdW>
-4060.56601836898

> <r_psp_Prime_Covalent>
4420.61010711104

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2171.5474812246

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.47229676047

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.327573151628

> <r_psp_Prime_Bond_SGB>
49982.0208365509

> <r_psp_Prime_Angle_Covalent>
2228.34903695051

> <r_psp_Prime_Angle_SGB>
-21658.4725460102

> <r_psp_Prime_Torsion_Covalent>
1724.9334970089

> <r_psp_Prime_NB14_LJ>
4238.87241200905

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25565.0112790104

> <r_psp_Prime_NB14_SGB>
-15624.4541025129

> <r_psp_Prime_NBShort_LJ>
-7884.47463176079

> <r_psp_Prime_NBShort_Lipo>
-2171.5474812246

> <r_psp_Prime_NBShort_Elec>
-53076.1360854883

> <r_psp_Prime_NBShort_SGB>
18032.969233415

> <r_psp_Prime_NBLong_LJ>
-414.963798617233

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1000.26087155272

> <r_psp_Prime_NBLong_SGB>
-1147.87327499003

> <r_psp_Prime_Self_SGB>
-34749.965667569

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
479

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W09IXWMxW2NIXW5bY0hdbjFbQ0gyXWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0153

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0153

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
1.84818862081128e-007

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
2

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
36.712354

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,114324614-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
654

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.37542835124894

> <r_i_glide_ligand_efficiency>
-0.335017134049958

> <r_i_glide_ligand_efficiency_sa>
-0.979596041516248

> <r_i_glide_ligand_efficiency_ln>
-1.98522751057993

> <r_i_glide_gscore>
-8.37542835124894

> <r_i_glide_evdw>
-41.7587623596191

> <r_i_glide_ecoul>
-1.16357946395874

> <r_i_glide_energy>
-42.9223418235779

> <r_i_glide_einternal>
5.87900304794312

> <r_i_glide_emodel>
-61.0356440080758

> <i_i_glide_confnum>
64

> <i_i_glide_posenum>
33

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
114324614

> <s_rge_R1_s_m_title>
114324614

> <s_rge_R1_s_m_entry_id>
16474

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.264

> <s_rge_R1_s_m_smiles>
[*]Cn1cncc1O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
189

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
264

> <r_rge_R1_r_sd_MW>
98.1032

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
38.05

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.0152

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cn1cncc1O

> <i_rge_R1_i_sd_canvasUID>
209

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cn1cncc1O

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
a94dbd5fd5535bf49f9af6a0daa0f56173eb0742624ed7f147d44212

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-36.4133519097886

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-28.320722625871

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.32190879837071

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.374691677289547

> <r_psp_MMGBSA_dG_Bind_Lipo>
-19.9268141823509

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
57.0983029277295

> <r_psp_MMGBSA_dG_Bind_vdW>
-48.2113351502853

> <r_psp_Lig_Strain_Energy>
7.8881272253918

> <r_psp_Lig_Strain_Coulomb>
1.88131687331709

> <r_psp_Lig_Strain_Covalent>
3.32210966648345

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0402321869786113

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.17452692227079

> <r_psp_Lig_Strain_vdW>
3.89945979484065

> <r_psp_Ligand_Energy>
-3.20328662842994

> <r_psp_Ligand_Coulomb>
-23.6273983562787

> <r_psp_Ligand_Covalent>
26.8816724912584

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.09603470476676

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-16.3220436814421

> <r_psp_Ligand_vdW>
10.9605176227992

> <r_psp_Complex_Energy>
-34134.867679272

> <r_psp_Complex_Coulomb>
-26510.8639349251

> <r_psp_Complex_Covalent>
4420.61010711104

> <r_psp_Complex_Hbond>
-550.47229676047

> <r_psp_Complex_Lipo>
-2171.5474812246

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5165.7755211163

> <r_psp_Complex_vdW>
-4060.56601836898

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-44.3014791351306

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-30.2020394992287

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.37469167728932

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-19.8865819953671

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
58.2728298500024

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-52.1107949451307

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.45653407639154

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.18480111458732

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.63105562272058

> <r_i_glide_lipo>
-4.31887058523487

> <r_i_glide_hbond>
-0.0135305844111872

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.54544792627093

> <r_i_glide_erotb>
0.825709056322714

> <r_i_glide_esite>
-0.0608132740799065

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1275

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   338.408

> <r_qp_dipole>
     8.708

> <r_qp_SASA>
   631.593

> <r_qp_FOSA>
   268.951

> <r_qp_FISA>
   112.483

> <r_qp_PISA>
   250.159

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1105.507

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0685943

> <r_qp_ACxDN^.5/SA>
   0.0109694

> <r_qp_glob>
   0.8186574

> <r_qp_QPpolrz>
    37.267

> <r_qp_QPlogPC16>
    11.705

> <r_qp_QPlogPoct>
    19.544

> <r_qp_QPlogPw>
    10.937

> <r_qp_QPlogPo/w>
     3.661

> <r_qp_QPlogS>
    -5.169

> <r_qp_CIQPlogS>
    -5.098

> <r_qp_QPlogHERG>
    -5.659

> <r_qp_QPPCaco>
   849.616

> <r_qp_QPlogBB>
    -0.857

> <r_qp_QPPMDCK>
   414.809

> <r_qp_QPlogKp>
    -2.231

> <r_qp_IP(eV)>
     8.139

> <r_qp_EA(eV)>
     0.738

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.466

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    86.395

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0134579285545939

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,114324614
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.2864    1.7512   -0.3270 C   0  0  0  0  0  0
   -2.2331    0.8370   -0.2124 C   0  0  0  0  0  0
   -0.8690    1.2413   -0.1653 C   0  0  0  0  0  0
   -0.5761    2.6142   -0.2477 C   0  0  0  0  0  0
   -1.6220    3.5277   -0.3646 C   0  0  0  0  0  0
   -2.9467    3.1020   -0.4024 C   0  0  0  0  0  0
   -0.0705    0.0488   -0.0379 C   0  0  0  0  0  0
   -0.9520   -1.0401   -0.0441 C   0  0  0  0  0  0
   -2.2343   -0.5353   -0.1230 N   0  0  0  0  0  0
   -0.6640   -2.4537    0.1076 C   0  0  0  0  0  0
   -1.6523   -3.2827   -0.2869 N   0  0  0  0  0  0
    0.4190   -2.8466    0.5434 O   0  0  0  0  0  0
   -1.6105   -4.7463   -0.2446 C   0  0  0  0  0  0
   -1.6096   -5.3656    1.1790 C   0  0  0  0  0  0
   -1.6142   -6.9073    1.1830 C   0  0  0  0  0  0
   -2.7222   -7.4920    0.2921 C   0  0  0  0  0  0
   -2.6275   -6.9480   -1.1423 C   0  0  0  0  0  0
   -2.6477   -5.4073   -1.1844 C   0  0  0  0  0  0
   -4.3189    1.4350   -0.3595 H   0  0  0  0  0  0
    0.4457    2.9630   -0.2233 H   0  0  0  0  0  0
   -1.4015    4.5833   -0.4279 H   0  0  0  0  0  0
   -3.7322    3.8381   -0.4943 H   0  0  0  0  0  0
   -3.0446   -1.1373   -0.1125 H   0  0  0  0  0  0
   -2.5342   -2.8778   -0.5634 H   0  0  0  0  0  0
   -0.6466   -5.0303   -0.6753 H   0  0  0  0  0  0
   -0.7483   -5.0140    1.7485 H   0  0  0  0  0  0
   -2.4995   -5.0257    1.7112 H   0  0  0  0  0  0
   -0.6452   -7.2709    0.8374 H   0  0  0  0  0  0
   -1.7270   -7.2743    2.2037 H   0  0  0  0  0  0
   -2.6550   -8.5807    0.2814 H   0  0  0  0  0  0
   -3.6994   -7.2504    0.7135 H   0  0  0  0  0  0
   -1.7079   -7.3093   -1.6055 H   0  0  0  0  0  0
   -3.4452   -7.3458   -1.7446 H   0  0  0  0  0  0
   -3.6469   -5.0788   -0.8933 H   0  0  0  0  0  0
   -2.4925   -5.0740   -2.2117 H   0  0  0  0  0  0
    1.7284    1.5116    2.0883 C   0  0  0  0  0  0
    2.2013    0.6808    0.9773 N   0  0  0  0  0  0
    1.3881    0.0216    0.0608 C   0  0  0  0  0  0
    2.2174   -0.6915   -0.7781 N   0  3  0  0  0  0
    3.5343   -0.4953   -0.4163 C   0  0  0  0  0  0
    3.5312    0.3551    0.6790 C   0  0  0  0  0  0
    4.5364    0.7902    1.3275 O   0  5  0  0  0  0
    0.6786    1.3078    2.2998 H   0  0  0  0  0  0
    1.8351    2.5622    1.8180 H   0  0  0  0  0  0
    2.3127    1.3067    2.9859 H   0  0  0  0  0  0
    4.3353   -0.9750   -0.9587 H   0  0  0  0  0  0
    1.9047   -1.2739   -1.5419 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 37  1  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 39 47  1  0  0  0
 39 40  1  0  0  0
 40 46  1  0  0  0
 40 41  2  0  0  0
 41 42  1  0  0  0
M  CHG  2  39   1  42  -1
M  END
> <s_m_entry_id>
7546

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34134.874667359

> <r_psp_Prime_Solv_GB>
-5167.35672657267

> <r_psp_Prime_Coulomb>
-26507.2017755064

> <r_psp_Prime_vdW>
-4065.31431585401

> <r_psp_Prime_Covalent>
4421.69169240877

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2170.28751810787

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.153489739241

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.362432019809

> <r_psp_Prime_Bond_SGB>
49981.5389437076

> <r_psp_Prime_Angle_Covalent>
2224.16398531195

> <r_psp_Prime_Angle_SGB>
-21658.5331340071

> <r_psp_Prime_Torsion_Covalent>
1730.16527507701

> <r_psp_Prime_NB14_LJ>
4238.48537519983

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25582.5405380114

> <r_psp_Prime_NB14_SGB>
-15631.4334013007

> <r_psp_Prime_NBShort_LJ>
-7888.6508681332

> <r_psp_Prime_NBShort_Lipo>
-2170.28751810787

> <r_psp_Prime_NBShort_Elec>
-53092.2967469427

> <r_psp_Prime_NBShort_SGB>
18039.0019419337

> <r_psp_Prime_NBLong_LJ>
-415.148822920637

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1002.55443342495

> <r_psp_Prime_NBLong_SGB>
-1148.81529834136

> <r_psp_Prime_Self_SGB>
-34749.1157785648

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
470

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKG4zW0NIM10pbltjSF1jM1tPSF0pYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
0.969120991280507

> <r_epik_Ionization_Penalty>
  0.0345

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0345

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
1.06134502322391e-006

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
2

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.142963

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,114324614-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
655

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.73996312343221

> <r_i_glide_ligand_efficiency>
-0.349598524937288

> <r_i_glide_ligand_efficiency_sa>
-1.02223228707287

> <r_i_glide_ligand_efficiency_ln>
-2.07163317581295

> <r_i_glide_gscore>
-8.73996312343221

> <r_i_glide_evdw>
-36.8813972473145

> <r_i_glide_ecoul>
-1.46974563598633

> <r_i_glide_energy>
-38.3511428833008

> <r_i_glide_einternal>
3.2675199508667

> <r_i_glide_emodel>
-58.3877490311797

> <i_i_glide_confnum>
69

> <i_i_glide_posenum>
374

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
114324614

> <s_rge_R1_s_m_title>
114324614

> <s_rge_R1_s_m_entry_id>
16475

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.264

> <s_rge_R1_s_m_smiles>
[*]c1ncc(O)n1C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
189

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
264

> <r_rge_R1_r_sd_MW>
98.1032

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
38.05

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.0152

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cn1cncc1O

> <i_rge_R1_i_sd_canvasUID>
209

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cn1cncc1O

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
807685404a0a8a6a23c6d14639efb31f5cc2c5161861a46378f49da3

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-37.8885161544313

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-28.9512660748223

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.25376589905136

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0558846560601296

> <r_psp_MMGBSA_dG_Bind_Lipo>
-18.4850423652347

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
58.2546495368433

> <r_psp_MMGBSA_dG_Bind_vdW>
-52.9047384941141

> <r_psp_Lig_Strain_Energy>
5.39594899498292

> <r_psp_Lig_Strain_Coulomb>
-0.170840897149901

> <r_psp_Lig_Strain_Covalent>
4.25396676716565

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.237107736137704

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.111025414949239

> <r_psp_Lig_Strain_vdW>
1.18674080377874

> <r_psp_Ligand_Energy>
-1.73511047075007

> <r_psp_Ligand_Coulomb>
-19.3346954885678

> <r_psp_Ligand_Covalent>
27.031400688307

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.2778434051591

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-19.0595957469245

> <r_psp_Ligand_vdW>
10.9056234815943

> <r_psp_Complex_Energy>
-34134.874667359

> <r_psp_Complex_Coulomb>
-26507.2017755064

> <r_psp_Complex_Covalent>
4421.69169240877

> <r_psp_Complex_Hbond>
-550.153489739241

> <r_psp_Complex_Lipo>
-2170.28751810787

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5167.35672657267

> <r_psp_Complex_vdW>
-4065.31431585401

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-43.2844651493651

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-28.7804251777125

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0558846560599022

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-18.7221501013673

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
58.365674951795

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-54.0914792978974

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.51554064617725

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.27331096926588

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.98071375580601

> <r_i_glide_lipo>
-4.60096528193269

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.73503337879402

> <r_i_glide_erotb>
0.660567245058171

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
642

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   338.408

> <r_qp_dipole>
     5.542

> <r_qp_SASA>
   643.100

> <r_qp_FOSA>
   304.533

> <r_qp_FISA>
   116.088

> <r_qp_PISA>
   222.479

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1113.080

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0275949

> <r_qp_ACxDN^.5/SA>
   0.0107731

> <r_qp_glob>
   0.8076770

> <r_qp_QPpolrz>
    38.590

> <r_qp_QPlogPC16>
    11.607

> <r_qp_QPlogPoct>
    19.444

> <r_qp_QPlogPw>
    11.242

> <r_qp_QPlogPo/w>
     3.644

> <r_qp_QPlogS>
    -5.693

> <r_qp_CIQPlogS>
    -5.098

> <r_qp_QPlogHERG>
    -5.705

> <r_qp_QPPCaco>
   785.309

> <r_qp_QPlogBB>
    -0.804

> <r_qp_QPPMDCK>
   380.979

> <r_qp_QPlogKp>
    -2.587

> <r_qp_IP(eV)>
     7.972

> <r_qp_EA(eV)>
     0.498

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.565

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    84.901

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00177409991604332

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,168893632
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.1882    1.7298    0.0431 C   0  0  0  0  0  0
   -2.0781    0.8779    0.0372 C   0  0  0  0  0  0
   -2.2042   -0.5400    0.0178 C   0  0  0  0  0  0
   -3.4931   -1.1010    0.0035 C   0  0  0  0  0  0
   -4.6004   -0.2545    0.0098 C   0  0  0  0  0  0
   -4.4474    1.1292    0.0292 C   0  0  0  0  0  0
   -0.8695   -1.0765    0.0170 C   0  0  0  0  0  0
    0.0302    0.0005    0.0326 C   0  0  0  0  0  0
   -0.7279    1.1518    0.0502 N   0  0  0  0  0  0
    1.4786    0.0527    0.0753 C   0  0  0  0  0  0
    2.0962   -1.1397   -0.0232 N   0  0  0  0  0  0
    2.0746    1.1234    0.2120 O   0  0  0  0  0  0
    3.5423   -1.3676   -0.0153 C   0  0  0  0  0  0
    4.2704   -0.9771   -1.3267 C   0  0  0  0  0  0
    5.7808   -1.2847   -1.3101 C   0  0  0  0  0  0
    6.4771   -0.7275   -0.0577 C   0  0  0  0  0  0
    5.8076   -1.2405    1.2278 C   0  0  0  0  0  0
    4.2993   -0.9251    1.2666 C   0  0  0  0  0  0
   -3.0848    2.8049    0.0579 H   0  0  0  0  0  0
   -3.6288   -2.1724   -0.0134 H   0  0  0  0  0  0
   -5.5940   -0.6782   -0.0012 H   0  0  0  0  0  0
   -5.3283    1.7542    0.0332 H   0  0  0  0  0  0
   -0.2977    2.0653    0.0706 H   0  0  0  0  0  0
    1.5507   -1.8845   -0.4325 H   0  0  0  0  0  0
    3.6071   -2.4566    0.0186 H   0  0  0  0  0  0
    3.8088   -1.4791   -2.1782 H   0  0  0  0  0  0
    4.1515    0.0950   -1.4902 H   0  0  0  0  0  0
    5.9292   -2.3647   -1.3550 H   0  0  0  0  0  0
    6.2503   -0.8784   -2.2068 H   0  0  0  0  0  0
    7.5316   -1.0067   -0.0641 H   0  0  0  0  0  0
    6.4495    0.3633   -0.0766 H   0  0  0  0  0  0
    5.9529   -2.3192    1.3048 H   0  0  0  0  0  0
    6.2987   -0.8067    2.0998 H   0  0  0  0  0  0
    4.1976    0.1529    1.3955 H   0  0  0  0  0  0
    3.8543   -1.3917    2.1467 H   0  0  0  0  0  0
   -0.1981   -2.7384   -2.2743 O   0  0  0  0  0  0
   -0.3390   -3.1480   -1.1210 C   0  0  0  0  0  0
   -0.2864   -4.6101   -0.6762 C   0  0  1  0  0  0
    0.7721   -5.1725   -1.2637 F   0  0  0  0  0  0
   -0.1275   -4.5844    0.8289 C   0  0  0  0  0  0
   -0.6882   -3.2309    1.2218 C   0  0  0  0  0  0
   -0.6075   -2.4332   -0.0008 N   0  0  0  0  0  0
   -1.1862   -5.1361   -0.9976 H   0  0  0  0  0  0
   -0.6326   -5.4087    1.3329 H   0  0  0  0  0  0
    0.9294   -4.6333    1.0991 H   0  0  0  0  0  0
   -1.7186   -3.2818    1.5757 H   0  0  0  0  0  0
   -0.0952   -2.7787    2.0181 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  2  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 43  1  0  0  0
 40 41  1  0  0  0
 40 44  1  0  0  0
 40 45  1  0  0  0
 41 42  1  0  0  0
 41 46  1  0  0  0
 41 47  1  0  0  0
M  END
> <s_m_entry_id>
7428

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34098.3466541783

> <r_psp_Prime_Solv_GB>
-5190.39128050961

> <r_psp_Prime_Coulomb>
-26449.5214945348

> <r_psp_Prime_vdW>
-4062.28862028616

> <r_psp_Prime_Covalent>
4423.02444234611

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2172.77165785317

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.145509353061

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.83280481196

> <r_psp_Prime_Bond_SGB>
49976.8033659228

> <r_psp_Prime_Angle_Covalent>
2223.37774723782

> <r_psp_Prime_Angle_SGB>
-21648.3589727425

> <r_psp_Prime_Torsion_Covalent>
1731.81389029633

> <r_psp_Prime_NB14_LJ>
4237.61352868166

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25611.6708564063

> <r_psp_Prime_NB14_SGB>
-15637.2111062633

> <r_psp_Prime_NBShort_LJ>
-7885.07503838704

> <r_psp_Prime_NBShort_Lipo>
-2172.77165785317

> <r_psp_Prime_NBShort_Elec>
-53081.2534157139

> <r_psp_Prime_NBShort_SGB>
18028.2682533717

> <r_psp_Prime_NBLong_LJ>
-414.827110580782

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1020.06106477277

> <r_psp_Prime_NBLong_SGB>
-1164.20925784019

> <r_psp_Prime_Self_SGB>
-34745.6835629581

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
352

> <i_lp_mmshare_version>
53156

> <s_epik_input>
Tz1DMVtDQEBIXShGKVtDSDJdW0NIMl1OMWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
36.085705

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,168893632-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
670

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-9.2815192247579

> <r_i_glide_ligand_efficiency>
-0.371260768990316

> <r_i_glide_ligand_efficiency_sa>
-1.08557307286546

> <r_i_glide_ligand_efficiency_ln>
-2.19999820095389

> <r_i_glide_gscore>
-9.2815192247579

> <r_i_glide_evdw>
-45.8039131164551

> <r_i_glide_ecoul>
-1.78949224948883

> <r_i_glide_energy>
-47.5934053659439

> <r_i_glide_einternal>
4.52993106842041

> <r_i_glide_emodel>
-68.8785860285612

> <i_i_glide_confnum>
56

> <i_i_glide_posenum>
269

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
168893632

> <s_rge_R1_s_m_title>
168893632

> <s_rge_R1_s_m_entry_id>
16487

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.272

> <s_rge_R1_s_m_smiles>
[*]N1CCC(F)C1=O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
195

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
272

> <r_rge_R1_r_sd_MW>
103.0949

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
29.1

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.3418

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
O=C1C(F)CCN1

> <i_rge_R1_i_sd_canvasUID>
217

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
O=C1C(F)CCN1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
adbd0b42e1e72afc4d07bb8d68990ba7299d7582191d685e86d8fd28

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-45.1958908620581

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-8.81138252501842

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.37591181168591

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.047904269879723

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.9989863758219

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
29.1256660509043

> <r_psp_MMGBSA_dG_Bind_vdW>
-48.8391955538391

> <r_psp_Lig_Strain_Energy>
4.94965198572706

> <r_psp_Lig_Strain_Coulomb>
-2.44834872954697

> <r_psp_Lig_Strain_Covalent>
4.37611267979956

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0352339880829504

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
1.57619681907347

> <r_psp_Lig_Strain_vdW>
1.41045722831805

> <r_psp_Ligand_Energy>
42.1002774175864

> <r_psp_Ligand_Coulomb>
18.205701933189

> <r_psp_Ligand_Covalent>
28.2420047130189

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.24803913986352

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.9651661979262

> <r_psp_Ligand_vdW>
9.86577610916823

> <r_psp_Complex_Energy>
-34098.3466541783

> <r_psp_Complex_Coulomb>
-26449.5214945348

> <r_psp_Complex_Covalent>
4423.02444234611

> <r_psp_Complex_Hbond>
-550.145509353061

> <r_psp_Complex_Lipo>
-2172.77165785317

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.39128050961

> <r_psp_Complex_vdW>
-4062.28862028616

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.1455428477348

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.363033795511

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0479042698794956

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.0342203638997

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
27.5494692318325

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.2496527821618

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.80783563448233

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.71175345172349

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.7127805458626

> <r_i_glide_lipo>
-4.10577050735972

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-3.26076574977143

> <r_i_glide_erotb>
0.643636525619327

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
126

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   343.400

> <r_qp_dipole>
     5.629

> <r_qp_SASA>
   602.321

> <r_qp_FOSA>
   315.021

> <r_qp_FISA>
    85.825

> <r_qp_PISA>
   166.078

> <r_qp_WPSA>
    35.398

> <r_qp_volume>
  1084.320

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0292211

> <r_qp_ACxDN^.5/SA>
   0.0129137

> <r_qp_glob>
   0.8474388

> <r_qp_QPpolrz>
    37.542

> <r_qp_QPlogPC16>
    10.301

> <r_qp_QPlogPoct>
    18.563

> <r_qp_QPlogPw>
    10.800

> <r_qp_QPlogPo/w>
     3.399

> <r_qp_QPlogS>
    -5.068

> <r_qp_CIQPlogS>
    -4.574

> <r_qp_QPlogHERG>
    -4.793

> <r_qp_QPPCaco>
  1520.624

> <r_qp_QPlogBB>
    -0.267

> <r_qp_QPPMDCK>
  1216.197

> <r_qp_QPlogKp>
    -2.324

> <r_qp_IP(eV)>
     8.678

> <r_qp_EA(eV)>
     0.755

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.400

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
    35.398

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    75.897

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0139272888185116

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,168893720
                    3D
 Structure written by MMmdl.
 51 54  0  0  1  0            999 V2000
   -3.3872    1.6978   -0.0657 C   0  0  0  0  0  0
   -2.3225    0.7906   -0.0264 C   0  0  0  0  0  0
   -0.9609    1.2039   -0.0228 C   0  0  0  0  0  0
   -0.6830    2.5817   -0.0616 C   0  0  0  0  0  0
   -1.7396    3.4896   -0.1049 C   0  0  0  0  0  0
   -3.0614    3.0534   -0.1062 C   0  0  0  0  0  0
   -0.1400    0.0196    0.0278 C   0  0  0  0  0  0
   -1.0184   -1.0731    0.0265 C   0  0  0  0  0  0
   -2.3079   -0.5819    0.0185 N   0  0  0  0  0  0
   -0.7140   -2.4889    0.1054 C   0  0  0  0  0  0
   -1.7137   -3.3068   -0.2829 N   0  0  0  0  0  0
    0.3869   -2.8948    0.4802 O   0  0  0  0  0  0
   -1.6698   -4.7701   -0.2945 C   0  0  0  0  0  0
   -1.6434   -5.4363    1.1077 C   0  0  0  0  0  0
   -1.6560   -6.9773    1.0615 C   0  0  0  0  0  0
   -2.7837   -7.5270    0.1731 C   0  0  0  0  0  0
   -2.7127   -6.9375   -1.2448 C   0  0  0  0  0  0
   -2.7265   -5.3965   -1.2362 C   0  0  0  0  0  0
   -4.4172    1.3729   -0.0661 H   0  0  0  0  0  0
    0.3360    2.9391   -0.0602 H   0  0  0  0  0  0
   -1.5300    4.5487   -0.1372 H   0  0  0  0  0  0
   -3.8557    3.7848   -0.1394 H   0  0  0  0  0  0
   -3.1108   -1.1935    0.0403 H   0  0  0  0  0  0
   -2.6018   -2.8930   -0.5240 H   0  0  0  0  0  0
   -0.7145   -5.0402   -0.7526 H   0  0  0  0  0  0
   -0.7700   -5.1059    1.6718 H   0  0  0  0  0  0
   -2.5217   -5.1107    1.6676 H   0  0  0  0  0  0
   -0.6951   -7.3339    0.6869 H   0  0  0  0  0  0
   -1.7527   -7.3766    2.0720 H   0  0  0  0  0  0
   -2.7239   -8.6151    0.1261 H   0  0  0  0  0  0
   -3.7511   -7.2928    0.6206 H   0  0  0  0  0  0
   -1.8036   -7.2874   -1.7366 H   0  0  0  0  0  0
   -3.5435   -7.3115   -1.8446 H   0  0  0  0  0  0
   -3.7190   -5.0745   -0.9161 H   0  0  0  0  0  0
   -2.5885   -5.0297   -2.2545 H   0  0  0  0  0  0
    1.3836    0.0257    0.0525 C   0  0  0  0  0  0
    2.0339   -0.1293   -1.3466 C   0  0  1  0  0  0
    1.7225    1.0582   -2.2857 C   0  0  0  0  0  0
    3.4992   -0.6217   -1.3252 C   0  0  1  0  0  0
    3.0148   -1.8515   -2.1036 C   0  0  0  0  0  0
    1.5986   -1.3934   -2.0079 O   0  0  0  0  0  0
    4.4983    0.1762   -1.9323 O   0  0  0  0  0  0
    1.7557    0.9378    0.5206 H   0  0  0  0  0  0
    1.7410   -0.7706    0.7044 H   0  0  0  0  0  0
    2.0734    1.9991   -1.8616 H   0  0  0  0  0  0
    0.6520    1.1525   -2.4677 H   0  0  0  0  0  0
    2.2005    0.9345   -3.2579 H   0  0  0  0  0  0
    3.8665   -0.8714   -0.3287 H   0  0  0  0  0  0
    3.2990   -1.8966   -3.1561 H   0  0  0  0  0  0
    3.1182   -2.8071   -1.5879 H   0  0  0  0  0  0
    4.6990    0.9106   -1.3476 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 38 45  1  0  0  0
 38 46  1  0  0  0
 38 47  1  0  0  0
 39 40  1  0  0  0
 39 42  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
 42 51  1  0  0  0
M  END
> <s_m_entry_id>
7301

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34114.9238821761

> <r_psp_Prime_Solv_GB>
-5194.37764677382

> <r_psp_Prime_Coulomb>
-26460.4920270845

> <r_psp_Prime_vdW>
-4056.3312068798

> <r_psp_Prime_Covalent>
4420.00403273366

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.32085352539

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.153646658768

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.468032451653

> <r_psp_Prime_Bond_SGB>
49981.347330465

> <r_psp_Prime_Angle_Covalent>
2226.08839014827

> <r_psp_Prime_Angle_SGB>
-21650.1924755286

> <r_psp_Prime_Torsion_Covalent>
1726.44761013374

> <r_psp_Prime_NB14_LJ>
4239.65588444385

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25617.4016710093

> <r_psp_Prime_NB14_SGB>
-15639.3742964811

> <r_psp_Prime_NBShort_LJ>
-7881.03647408045

> <r_psp_Prime_NBShort_Lipo>
-2177.32085352539

> <r_psp_Prime_NBShort_Elec>
-53095.3121299003

> <r_psp_Prime_NBShort_SGB>
18032.6340344444

> <r_psp_Prime_NBLong_LJ>
-414.950617243208

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.41843180649

> <r_psp_Prime_NBLong_SGB>
-1168.7054902931

> <r_psp_Prime_Self_SGB>
-34750.0867493805

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
225

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NAQF0zKFtDSDNdKVtDQEBIXShbQ0gyXU8zKVtPSF0pYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
33.490788

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,168893720-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
674

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-7.84672273360144

> <r_i_glide_ligand_efficiency>
-0.313868909344058

> <r_i_glide_ligand_efficiency_sa>
-0.917758257410834

> <r_i_glide_ligand_efficiency_ln>
-1.85990843516865

> <r_i_glide_gscore>
-7.84672273360144

> <r_i_glide_evdw>
-35.5926933288574

> <r_i_glide_ecoul>
-1.32006299495697

> <r_i_glide_energy>
-36.9127563238144

> <r_i_glide_einternal>
3.84163451194763

> <r_i_glide_emodel>
-43.8500346093602

> <i_i_glide_confnum>
99

> <i_i_glide_posenum>
99

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
168893720

> <s_rge_R1_s_m_title>
168893720

> <s_rge_R1_s_m_entry_id>
16488

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.274

> <s_rge_R1_s_m_smiles>
[*]CC1(C)[C@H](CO1)O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
196

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
274

> <r_rge_R1_r_sd_MW>
102.1317

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
29.46

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.0591

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC1(C)[C@H](CO1)O

> <i_rge_R1_i_sd_canvasUID>
219

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC1(C)[C@H](CO1)O

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
c3959eb568bf7b34e0b5f26d8759b3e5cecf4a6ffd6d69dbde39e743

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-44.9420204390044

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.80829347908002

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.81680283712012

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0560415755866188

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.7351022187436

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
23.8384368215302

> <r_psp_MMGBSA_dG_Bind_vdW>
-42.9978228241571

> <r_psp_Lig_Strain_Energy>
8.45500027913215

> <r_psp_Lig_Strain_Coulomb>
-1.82090970269664

> <r_psp_Lig_Strain_Covalent>
4.81700370523122

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.121099595613471

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
1.16322747734756

> <r_psp_Lig_Strain_vdW>
4.17457920363653

> <r_psp_Ligand_Energy>
25.2691789966554

> <r_psp_Ligand_Coulomb>
4.23208033761001

> <r_psp_Ligand_Covalent>
24.7807040751325

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.06111896917148

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.6643032327578

> <r_psp_Ligand_vdW>
9.98181678584221

> <r_psp_Complex_Energy>
-34114.9238821761

> <r_psp_Complex_Coulomb>
-26460.4920270845

> <r_psp_Complex_Covalent>
4420.00403273366

> <r_psp_Complex_Hbond>
-550.153646658768

> <r_psp_Complex_Lipo>
-2177.32085352539

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5194.37764677382

> <r_psp_Complex_vdW>
-4056.3312068798

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-53.3970207180828

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.98738377642439

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0560415755863914

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.8562018143521

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
22.6752093441846

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-47.1724020277984

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.79768081756018

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.69652122634026

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.6526056477162

> <r_i_glide_lipo>
-4.8151215170279

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.86252244936296

> <r_i_glide_erotb>
0.808565348475835

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2004

> <s_rge_R1_s_st_Chirality_1>
4_S_7_2_5_14

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   342.437

> <r_qp_dipole>
     4.611

> <r_qp_SASA>
   626.509

> <r_qp_FOSA>
   382.982

> <r_qp_FISA>
    82.005

> <r_qp_PISA>
   161.522

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1126.879

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     6.200

> <r_qp_dip^2/V>
   0.0188647

> <r_qp_ACxDN^.5/SA>
   0.0171406

> <r_qp_glob>
   0.8359034

> <r_qp_QPpolrz>
    37.276

> <r_qp_QPlogPC16>
    11.082

> <r_qp_QPlogPoct>
    19.829

> <r_qp_QPlogPw>
    12.281

> <r_qp_QPlogPo/w>
     3.110

> <r_qp_QPlogS>
    -4.538

> <r_qp_CIQPlogS>
    -3.937

> <r_qp_QPlogHERG>
    -4.958

> <r_qp_QPPCaco>
  1652.907

> <r_qp_QPlogBB>
    -0.520

> <r_qp_QPPMDCK>
   851.629

> <r_qp_QPlogKp>
    -1.982

> <r_qp_IP(eV)>
     8.366

> <r_qp_EA(eV)>
     0.368

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.208

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    78.428

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.10351066329928

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,190380363
                    3D
 Structure written by MMmdl.
 55 57  0  0  1  0            999 V2000
    2.4233   -4.8862   -1.4402 C   0  0  0  0  0  0
    2.4344   -3.7343   -0.6459 C   0  0  0  0  0  0
    1.8143   -2.5185   -1.0471 C   0  0  0  0  0  0
    1.1675   -2.4808   -2.2951 C   0  0  0  0  0  0
    1.1530   -3.6255   -3.0903 C   0  0  0  0  0  0
    1.7685   -4.8007   -2.6687 C   0  0  0  0  0  0
    2.0138   -1.5523    0.0044 C   0  0  0  0  0  0
    2.7630   -2.1966    1.0002 C   0  0  0  0  0  0
    2.9784   -3.4974    0.5925 N   0  0  0  0  0  0
    3.1866   -1.6968    2.2947 C   0  0  0  0  0  0
    4.1503   -2.4233    2.8973 N   0  0  0  0  0  0
    2.6976   -0.6801    2.7883 O   0  0  0  0  0  0
    4.7288   -2.1584    4.2160 C   0  0  0  0  0  0
    3.7634   -2.3855    5.4104 C   0  0  0  0  0  0
    4.4175   -2.1577    6.7873 C   0  0  0  0  0  0
    5.7309   -2.9401    6.9451 C   0  0  0  0  0  0
    6.7162   -2.6065    5.8136 C   0  0  0  0  0  0
    6.1037   -2.8408    4.4185 C   0  0  0  0  0  0
    2.8970   -5.8041   -1.1246 H   0  0  0  0  0  0
    0.6839   -1.5781   -2.6381 H   0  0  0  0  0  0
    0.6555   -3.6016   -4.0488 H   0  0  0  0  0  0
    1.7373   -5.6695   -3.3100 H   0  0  0  0  0  0
    3.4764   -4.1603    1.1684 H   0  0  0  0  0  0
    4.4547   -3.2741    2.4486 H   0  0  0  0  0  0
    4.9577   -1.0898    4.2378 H   0  0  0  0  0  0
    2.8883   -1.7404    5.3233 H   0  0  0  0  0  0
    3.4004   -3.4141    5.3782 H   0  0  0  0  0  0
    4.6133   -1.0926    6.9216 H   0  0  0  0  0  0
    3.7213   -2.4381    7.5786 H   0  0  0  0  0  0
    6.1840   -2.7153    7.9114 H   0  0  0  0  0  0
    5.5223   -4.0111    6.9469 H   0  0  0  0  0  0
    7.0280   -1.5647    5.9011 H   0  0  0  0  0  0
    7.6225   -3.2033    5.9246 H   0  0  0  0  0  0
    5.9849   -3.9176    4.2865 H   0  0  0  0  0  0
    6.8077   -2.5043    3.6558 H   0  0  0  0  0  0
   -0.4007   -1.8892    1.6829 O   0  0  0  0  0  0
   -0.5461   -0.4933    1.5176 C   0  0  0  0  0  0
   -0.0546    0.0335    0.1343 C   0  0  2  0  0  0
    1.4913   -0.1214   -0.0411 C   0  0  0  0  0  0
   -0.5295    1.5078   -0.1270 C   0  0  0  0  0  0
   -0.0361    2.0914   -1.4723 C   0  0  0  0  0  0
   -2.0661    1.6789   -0.0592 C   0  0  0  0  0  0
   -0.5340   -0.5798   -0.6311 H   0  0  0  0  0  0
   -0.6692   -2.1204    2.5749 H   0  0  0  0  0  0
   -1.5916   -0.2615    1.7045 H   0  0  0  0  0  0
    0.0006    0.0076    2.3171 H   0  0  0  0  0  0
    1.9914    0.5110    0.6911 H   0  0  0  0  0  0
    1.8051    0.2858   -1.0000 H   0  0  0  0  0  0
   -0.1064    2.1359    0.6589 H   0  0  0  0  0  0
   -0.2936    1.4401   -2.3083 H   0  0  0  0  0  0
    1.0419    2.2475   -1.4829 H   0  0  0  0  0  0
   -0.4767    3.0691   -1.6706 H   0  0  0  0  0  0
   -2.5752    0.9774   -0.7213 H   0  0  0  0  0  0
   -2.3694    2.6843   -0.3538 H   0  0  0  0  0  0
   -2.4576    1.5388    0.9471 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 45  1  0  0  0
 37 46  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 43  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 49  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
 42 53  1  0  0  0
 42 54  1  0  0  0
 42 55  1  0  0  0
M  END
> <s_m_entry_id>
7802

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34084.6524834129

> <r_psp_Prime_Solv_GB>
-5195.32503057817

> <r_psp_Prime_Coulomb>
-26462.6971925592

> <r_psp_Prime_vdW>
-4030.09274173534

> <r_psp_Prime_Covalent>
4435.01290876399

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2183.64819060164

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.281509673345

> <r_psp_Prime_Packing>
-57.2128354688066

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.482136860557

> <r_psp_Prime_Bond_SGB>
49964.5099568494

> <r_psp_Prime_Angle_Covalent>
2232.60075620002

> <r_psp_Prime_Angle_SGB>
-21648.1986248049

> <r_psp_Prime_Torsion_Covalent>
1734.9300157034

> <r_psp_Prime_NB14_LJ>
4241.14669805463

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25572.4290868527

> <r_psp_Prime_NB14_SGB>
-15622.4529560358

> <r_psp_Prime_NBShort_LJ>
-7855.68363201832

> <r_psp_Prime_NBShort_Lipo>
-2183.64819060164

> <r_psp_Prime_NBShort_Elec>
-53051.9863433764

> <r_psp_Prime_NBShort_SGB>
18015.1222344042

> <r_psp_Prime_NBLong_LJ>
-415.555807771648

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.86006396453

> <r_psp_Prime_NBLong_SGB>
-1168.03339851876

> <r_psp_Prime_Self_SGB>
-34736.2722424723

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
726

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NAQEhdKFtDSDJdW09IXSlbQ0hdKFtDSDNdKVtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
36.274356

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,190380363-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1969

> <i_i_glide_rotatable_bonds>
8

> <r_i_docking_score>
-6.26475712723814

> <r_i_glide_ligand_efficiency>
-0.250590285089526

> <r_i_glide_ligand_efficiency_sa>
-0.732730437839402

> <r_i_glide_ligand_efficiency_ln>
-1.48493517877688

> <r_i_glide_gscore>
-6.26475712723814

> <r_i_glide_evdw>
-24.5267524719238

> <r_i_glide_ecoul>
0.372372329235077

> <r_i_glide_energy>
-24.1543801426888

> <r_i_glide_einternal>
11.4826545715332

> <r_i_glide_emodel>
-19.5981611380923

> <i_i_glide_confnum>
178

> <i_i_glide_posenum>
132

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
190380363

> <s_rge_R1_s_m_title>
190380363

> <s_rge_R1_s_m_entry_id>
17617

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.838

> <s_rge_R1_s_m_smiles>
[*]CC(C(C)C)CO

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
692

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
838

> <r_rge_R1_r_sd_MW>
102.1748

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.5418

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCC(C)C(C)C

> <i_rge_R1_i_sd_canvasUID>
779

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCC(C)C(C)C

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
6352ca38d8110d3b565ca65d90a1c7ea95c6b9d1df7f1f834eb2b0d8

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-11.3483259425993

> <r_psp_MMGBSA_dG_Bind_Coulomb>
0.177662391721242

> <r_psp_MMGBSA_dG_Bind_Covalent>
15.8036767972189

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.183904590163706

> <r_psp_MMGBSA_dG_Bind_Lipo>
-30.0111278900881

> <r_psp_MMGBSA_dG_Bind_Packing>
-1.36819304159771

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
20.5487143704131

> <r_psp_MMGBSA_dG_Bind_vdW>
-16.3151539800119

> <r_psp_Lig_Strain_Energy>
24.4275328955918

> <r_psp_Lig_Strain_Coulomb>
-0.161276800592361

> <r_psp_Lig_Strain_Covalent>
15.8038776653329

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.154210525911308

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.184386102205508

> <r_psp_Lig_Strain_vdW>
8.75475645455694

> <r_psp_Ligand_Energy>
21.9468832635367

> <r_psp_Ligand_Coulomb>
-3.95904100792701

> <r_psp_Ligand_Covalent>
28.8027061453571

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-3.11243037406863

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.32196458598887

> <r_psp_Ligand_vdW>
9.53761308616414

> <r_psp_Complex_Energy>
-34084.6524834129

> <r_psp_Complex_Coulomb>
-26462.6971925592

> <r_psp_Complex_Covalent>
4435.01290876399

> <r_psp_Complex_Hbond>
-550.281509673345

> <r_psp_Complex_Lipo>
-2183.64819060164

> <r_psp_Complex_Packing>
-57.2128354688066

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5195.32503057817

> <r_psp_Complex_vdW>
-4030.09274173534

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-35.7758588381403

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
0.338939192275575

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.183904590163479

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-29.8569173641717

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-1.36819304159776

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
20.3643282682096

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-25.0699104345736

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-0.453933037703973

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-0.68089955655596

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-2.68989333028162

> <r_i_glide_lipo>
-4.1565079910212

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.90782937340875

> <r_i_glide_erotb>
0.970062011402747

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2450

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   342.480

> <r_qp_dipole>
     4.747

> <r_qp_SASA>
   660.502

> <r_qp_FOSA>
   430.902

> <r_qp_FISA>
    71.354

> <r_qp_PISA>
   158.246

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1188.611

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0189553

> <r_qp_ACxDN^.5/SA>
   0.0110138

> <r_qp_glob>
   0.8215811

> <r_qp_QPpolrz>
    38.431

> <r_qp_QPlogPC16>
    11.560

> <r_qp_QPlogPoct>
    18.994

> <r_qp_QPlogPw>
     9.857

> <r_qp_QPlogPo/w>
     4.285

> <r_qp_QPlogS>
    -5.291

> <r_qp_CIQPlogS>
    -4.811

> <r_qp_QPlogHERG>
    -5.174

> <r_qp_QPPCaco>
  2085.679

> <r_qp_QPlogBB>
    -0.563

> <r_qp_QPPMDCK>
  1095.012

> <r_qp_QPlogKp>
    -1.605

> <r_qp_IP(eV)>
     8.177

> <r_qp_EA(eV)>
     0.230

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.571

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    67.294

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0434975002785781

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,190380363
                    3D
 Structure written by MMmdl.
 55 57  0  0  1  0            999 V2000
   -5.2811    1.4771   -1.3715 C   0  0  0  0  0  0
   -4.1306    1.4801   -0.5750 C   0  0  0  0  0  0
   -2.8194    1.4528   -1.1313 C   0  0  0  0  0  0
   -2.6780    1.4266   -2.5283 C   0  0  0  0  0  0
   -3.8231    1.4256   -3.3231 C   0  0  0  0  0  0
   -5.0940    1.4497   -2.7540 C   0  0  0  0  0  0
   -1.9010    1.4557   -0.0282 C   0  0  0  0  0  0
   -2.6450    1.5078    1.1520 C   0  0  0  0  0  0
   -3.9760    1.5034    0.7950 N   0  0  0  0  0  0
   -2.2140    1.4754    2.5314 C   0  0  0  0  0  0
   -0.8865    1.6167    2.7055 N   0  0  0  0  0  0
   -3.0164    1.3250    3.4550 O   0  0  0  0  0  0
   -0.1684    1.5463    3.9777 C   0  0  0  0  0  0
   -0.1220    0.1319    4.6159 C   0  0  0  0  0  0
    0.6978    0.0653    5.9195 C   0  0  0  0  0  0
    2.0967    0.6826    5.7628 C   0  0  0  0  0  0
    2.0126    2.1255    5.2401 C   0  0  0  0  0  0
    1.2239    2.2203    3.9197 C   0  0  0  0  0  0
   -6.2730    1.4954   -0.9446 H   0  0  0  0  0  0
   -1.6987    1.4064   -2.9836 H   0  0  0  0  0  0
   -3.7232    1.4052   -4.3985 H   0  0  0  0  0  0
   -5.9589    1.4472   -3.4012 H   0  0  0  0  0  0
   -4.7108    1.5157    1.4879 H   0  0  0  0  0  0
   -0.3113    1.6869    1.8778 H   0  0  0  0  0  0
   -0.7333    2.1614    4.6829 H   0  0  0  0  0  0
   -1.1316   -0.2314    4.8127 H   0  0  0  0  0  0
    0.3282   -0.5599    3.9020 H   0  0  0  0  0  0
    0.1590    0.5886    6.7109 H   0  0  0  0  0  0
    0.7849   -0.9709    6.2486 H   0  0  0  0  0  0
    2.6206    0.6638    6.7192 H   0  0  0  0  0  0
    2.6909    0.0774    5.0761 H   0  0  0  0  0  0
    1.5351    2.7556    5.9923 H   0  0  0  0  0  0
    3.0166    2.5287    5.1013 H   0  0  0  0  0  0
    1.8184    1.7359    3.1434 H   0  0  0  0  0  0
    1.1246    3.2685    3.6334 H   0  0  0  0  0  0
   -0.5358    1.4346   -0.1248 O   0  0  0  0  0  0
   -0.0102    0.1249   -0.3216 C   0  0  0  0  0  0
    1.5156    0.1340   -0.0528 C   0  0  2  0  0  0
    2.2159    1.1262   -1.0121 C   0  0  0  0  0  0
    2.1512   -1.2939   -0.0889 C   0  0  0  0  0  0
    1.5146   -2.2647    0.9319 C   0  0  0  0  0  0
    3.6820   -1.2803    0.1204 C   0  0  0  0  0  0
    1.6545    0.5197    0.9587 H   0  0  0  0  0  0
   -0.5095   -0.5654    0.3603 H   0  0  0  0  0  0
   -0.2202   -0.2155   -1.3374 H   0  0  0  0  0  0
    2.1978    0.7640   -2.0407 H   0  0  0  0  0  0
    3.2557    1.2959   -0.7346 H   0  0  0  0  0  0
    1.7381    2.1063   -1.0010 H   0  0  0  0  0  0
    1.9730   -1.7117   -1.0814 H   0  0  0  0  0  0
    1.5560   -1.8620    1.9448 H   0  0  0  0  0  0
    2.0292   -3.2263    0.9404 H   0  0  0  0  0  0
    0.4731   -2.4831    0.6994 H   0  0  0  0  0  0
    3.9515   -0.8021    1.0630 H   0  0  0  0  0  0
    4.1992   -0.7559   -0.6827 H   0  0  0  0  0  0
    4.0901   -2.2917    0.1361 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 43  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 49  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
 42 53  1  0  0  0
 42 54  1  0  0  0
 42 55  1  0  0  0
M  END
> <s_m_entry_id>
8012

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34099.202978205

> <r_psp_Prime_Solv_GB>
-5186.44216635168

> <r_psp_Prime_Coulomb>
-26467.0061772023

> <r_psp_Prime_vdW>
-4044.71691636061

> <r_psp_Prime_Covalent>
4423.98665688122

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.65812816856

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.113713015461

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.395650959307

> <r_psp_Prime_Bond_SGB>
49966.3278006645

> <r_psp_Prime_Angle_Covalent>
2229.12793456537

> <r_psp_Prime_Angle_SGB>
-21650.7034838494

> <r_psp_Prime_Torsion_Covalent>
1727.46307135654

> <r_psp_Prime_NB14_LJ>
4242.3090053828

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25558.7816522883

> <r_psp_Prime_NB14_SGB>
-15620.6861142805

> <r_psp_Prime_NBShort_LJ>
-7872.35406139947

> <r_psp_Prime_NBShort_Lipo>
-2178.65812816856

> <r_psp_Prime_NBShort_Elec>
-53043.2299085176

> <r_psp_Prime_NBShort_SGB>
18018.8401985408

> <r_psp_Prime_NBLong_LJ>
-414.671860343941

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.44207902702

> <r_psp_Prime_NBLong_SGB>
-1162.06658089768

> <r_psp_Prime_Self_SGB>
-34738.1539865294

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
936

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE9bQ0gyXVtDQEhdKFtDSDNdKVtDSF0oW0NIM10pW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.907605

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,190380363-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1967

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.59134625608452

> <r_i_glide_ligand_efficiency>
-0.303653850243381

> <r_i_glide_ligand_efficiency_sa>
-0.88788924343561

> <r_i_glide_ligand_efficiency_ln>
-1.79937655698166

> <r_i_glide_gscore>
-7.59134625608452

> <r_i_glide_evdw>
-36.9387016296387

> <r_i_glide_ecoul>
-1.15734922885895

> <r_i_glide_energy>
-38.0960508584976

> <r_i_glide_einternal>
7.97609663009644

> <r_i_glide_emodel>
-46.7950458818488

> <i_i_glide_confnum>
52

> <i_i_glide_posenum>
256

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
190380363

> <s_rge_R1_s_m_title>
190380363

> <s_rge_R1_s_m_entry_id>
17616

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.838

> <s_rge_R1_s_m_smiles>
[*]OCC(C)C(C)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
692

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
838

> <r_rge_R1_r_sd_MW>
102.1748

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.5418

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCC(C)C(C)C

> <i_rge_R1_i_sd_canvasUID>
779

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCC(C)C(C)C

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
3bed080dec562e6099d3e0098f8cb7f17770cf6497e7c1bb028c486f

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-29.3075603226462

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.64205078217856

> <r_psp_MMGBSA_dG_Bind_Covalent>
7.22137799696611

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0161079322797377

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.049591376252

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
30.6336152046297

> <r_psp_MMGBSA_dG_Bind_vdW>
-34.454803433433

> <r_psp_Lig_Strain_Energy>
12.3900557012111

> <r_psp_Lig_Strain_Coulomb>
-1.48644151766244

> <r_psp_Lig_Strain_Covalent>
7.22157886507947

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.361193423742135

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
1.62601989178766

> <r_psp_Lig_Strain_vdW>
5.39009188574858

> <r_psp_Ligand_Energy>
25.3556228514656

> <r_psp_Ligand_Coulomb>
-1.44831247713432

> <r_psp_Ligand_Covalent>
26.3587530628398

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.08390445482653

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.5240011937242

> <r_psp_Ligand_vdW>
13.0530879143108

> <r_psp_Complex_Energy>
-34099.202978205

> <r_psp_Complex_Coulomb>
-26467.0061772023

> <r_psp_Complex_Covalent>
4423.98665688122

> <r_psp_Complex_Hbond>
-550.113713015461

> <r_psp_Complex_Lipo>
-2178.65812816856

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5186.44216635168

> <r_psp_Complex_vdW>
-4044.71691636061

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-41.6976160238046

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.15560926455873

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0161079322795104

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.6883979525051

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
29.0075953128444

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-39.844895319186

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.17230241290585

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.75845361935877

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-6.94677007317743

> <r_i_glide_lipo>
-4.72871249735813

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.81215830431836

> <r_i_glide_erotb>
0.970062011402747

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2212

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   342.480

> <r_qp_dipole>
     3.197

> <r_qp_SASA>
   646.173

> <r_qp_FOSA>
   407.103

> <r_qp_FISA>
    61.712

> <r_qp_PISA>
   177.358

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1187.392

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0086101

> <r_qp_ACxDN^.5/SA>
   0.0071129

> <r_qp_glob>
   0.8392259

> <r_qp_QPpolrz>
    39.207

> <r_qp_QPlogPC16>
    11.389

> <r_qp_QPlogPoct>
    17.242

> <r_qp_QPlogPw>
     7.707

> <r_qp_QPlogPo/w>
     4.955

> <r_qp_QPlogS>
    -5.691

> <r_qp_CIQPlogS>
    -5.266

> <r_qp_QPlogHERG>
    -4.979

> <r_qp_QPPCaco>
  2574.446

> <r_qp_QPlogBB>
    -0.382

> <r_qp_QPPMDCK>
  1374.835

> <r_qp_QPlogKp>
    -1.456

> <r_qp_IP(eV)>
     8.426

> <r_qp_EA(eV)>
     0.526

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.880

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    55.730

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0243852674734941

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,190380363
                    3D
 Structure written by MMmdl.
 55 57  0  0  1  0            999 V2000
    3.6164   -4.4166   -1.5848 C   0  0  0  0  0  0
    2.9258   -3.5569   -0.7234 C   0  0  0  0  0  0
    2.7308   -2.1769   -1.0106 C   0  0  0  0  0  0
    3.2549   -1.6651   -2.2108 C   0  0  0  0  0  0
    3.9426   -2.5175   -3.0726 C   0  0  0  0  0  0
    4.1181   -3.8631   -2.7628 C   0  0  0  0  0  0
    1.9895   -1.5999    0.0828 C   0  0  0  0  0  0
    1.7411   -2.6394    0.9900 C   0  0  0  0  0  0
    2.3233   -3.7867    0.4898 N   0  0  0  0  0  0
    1.0510   -2.5842    2.2663 C   0  0  0  0  0  0
    0.7832   -3.7811    2.8294 N   0  0  0  0  0  0
    0.7210   -1.5113    2.7739 O   0  0  0  0  0  0
    0.1004   -3.9892    4.1088 C   0  0  0  0  0  0
   -0.4903   -5.4122    4.2581 C   0  0  0  0  0  0
   -1.2053   -5.6469    5.6039 C   0  0  0  0  0  0
   -0.3306   -5.2550    6.8061 C   0  0  0  0  0  0
    0.1610   -3.8031    6.6887 C   0  0  0  0  0  0
    0.8994   -3.5399    5.3616 C   0  0  0  0  0  0
    3.7599   -5.4626   -1.3569 H   0  0  0  0  0  0
    3.1286   -0.6240   -2.4688 H   0  0  0  0  0  0
    4.3467   -2.1274   -3.9953 H   0  0  0  0  0  0
    4.6574   -4.4949   -3.4534 H   0  0  0  0  0  0
    2.2842   -4.6647    0.9865 H   0  0  0  0  0  0
    1.1497   -4.6111    2.3878 H   0  0  0  0  0  0
   -0.7785   -3.3393    4.0859 H   0  0  0  0  0  0
   -1.1844   -5.6195    3.4420 H   0  0  0  0  0  0
    0.3185   -6.1406    4.1776 H   0  0  0  0  0  0
   -2.1298   -5.0675    5.6268 H   0  0  0  0  0  0
   -1.5028   -6.6930    5.6877 H   0  0  0  0  0  0
   -0.8934   -5.3831    7.7316 H   0  0  0  0  0  0
    0.5255   -5.9282    6.8734 H   0  0  0  0  0  0
   -0.6917   -3.1265    6.7653 H   0  0  0  0  0  0
    0.8131   -3.5625    7.5293 H   0  0  0  0  0  0
    1.8466   -4.0811    5.3879 H   0  0  0  0  0  0
    1.1465   -2.4792    5.2987 H   0  0  0  0  0  0
    0.3528    0.3680   -2.6003 O   0  0  0  0  0  0
   -0.2880   -0.3960   -1.5967 C   0  0  0  0  0  0
    0.0698    0.1110   -0.1691 C   0  0  1  0  0  0
    1.5709   -0.1373    0.1694 C   0  0  0  0  0  0
   -0.3743    1.5910    0.0941 C   0  0  0  0  0  0
   -1.8584    1.8463   -0.2529 C   0  0  0  0  0  0
   -0.1134    2.0566    1.5449 C   0  0  0  0  0  0
   -0.5114   -0.5061    0.5181 H   0  0  0  0  0  0
    0.1177    0.0048   -3.4572 H   0  0  0  0  0  0
   -1.3614   -0.3623   -1.7796 H   0  0  0  0  0  0
    0.0193   -1.4319   -1.7387 H   0  0  0  0  0  0
    1.8031    0.2224    1.1694 H   0  0  0  0  0  0
    2.1922    0.4766   -0.4839 H   0  0  0  0  0  0
    0.2166    2.2390   -0.5552 H   0  0  0  0  0  0
   -2.5169    1.1678    0.2910 H   0  0  0  0  0  0
   -2.0550    1.7244   -1.3177 H   0  0  0  0  0  0
   -2.1564    2.8654   -0.0035 H   0  0  0  0  0  0
   -0.5651    1.3776    2.2693 H   0  0  0  0  0  0
   -0.5250    3.0505    1.7249 H   0  0  0  0  0  0
    0.9503    2.1279    1.7688 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 45  1  0  0  0
 37 46  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 43  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 49  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
 42 53  1  0  0  0
 42 54  1  0  0  0
 42 55  1  0  0  0
M  END
> <s_m_entry_id>
7798

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34105.7180584838

> <r_psp_Prime_Solv_GB>
-5185.39924838908

> <r_psp_Prime_Coulomb>
-26474.3676715302

> <r_psp_Prime_vdW>
-4042.84851954083

> <r_psp_Prime_Covalent>
4423.00626508666

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.98553832084

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.870811801991

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.612574762113

> <r_psp_Prime_Bond_SGB>
49976.7863603883

> <r_psp_Prime_Angle_Covalent>
2225.79091877533

> <r_psp_Prime_Angle_SGB>
-21652.7760321852

> <r_psp_Prime_Torsion_Covalent>
1729.60277154921

> <r_psp_Prime_NB14_LJ>
4243.01767688931

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25567.9926249287

> <r_psp_Prime_NB14_SGB>
-15625.1323328789

> <r_psp_Prime_NBShort_LJ>
-7870.90052926304

> <r_psp_Prime_NBShort_Lipo>
-2178.98553832084

> <r_psp_Prime_NBShort_Elec>
-53060.1936882367

> <r_psp_Prime_NBShort_SGB>
18022.6155148667

> <r_psp_Prime_NBLong_LJ>
-414.965667167103

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.83339177783

> <r_psp_Prime_NBLong_SGB>
-1160.61837959463

> <r_psp_Prime_Self_SGB>
-34746.2743789854

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
722

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NASF0oW0NIMl1bT0hdKVtDSF0oW0NIM10pW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.803948

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,190380363-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1970

> <i_i_glide_rotatable_bonds>
8

> <r_i_docking_score>
-7.09992222424486

> <r_i_glide_ligand_efficiency>
-0.283996888969794

> <r_i_glide_ligand_efficiency_sa>
-0.830411940053951

> <r_i_glide_ligand_efficiency_ln>
-1.68289433464581

> <r_i_glide_gscore>
-7.09992222424486

> <r_i_glide_evdw>
-25.2850894927979

> <r_i_glide_ecoul>
-2.6948230266571

> <r_i_glide_energy>
-27.979912519455

> <r_i_glide_einternal>
1.84053015708923

> <r_i_glide_emodel>
-33.5927378000746

> <i_i_glide_confnum>
101

> <i_i_glide_posenum>
127

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
190380363

> <s_rge_R1_s_m_title>
190380363

> <s_rge_R1_s_m_entry_id>
17617

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.838

> <s_rge_R1_s_m_smiles>
[*]CC(C(C)C)CO

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
692

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
838

> <r_rge_R1_r_sd_MW>
102.1748

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.5418

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCC(C)C(C)C

> <i_rge_R1_i_sd_canvasUID>
779

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCC(C)C(C)C

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
86326e8609ad34440be2d930636d16de844e6d65b1c925c33aba9511

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-32.3676044312815

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-10.8707527011029

> <r_psp_MMGBSA_dG_Bind_Covalent>
8.20249705478273

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.773206718810457

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.5117754747457

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
30.5852181199798

> <r_psp_MMGBSA_dG_Bind_vdW>
-32.9995847112896

> <r_psp_Lig_Strain_Energy>
14.0250051104297

> <r_psp_Lig_Strain_Coulomb>
1.34777723293788

> <r_psp_Lig_Strain_Covalent>
8.20269792289468

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0168719271179736

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.326017694990441

> <r_psp_Lig_Strain_vdW>
4.81741957670565

> <r_psp_Ligand_Energy>
21.9005866812386

> <r_psp_Ligand_Coulomb>
-4.58110488609243

> <r_psp_Ligand_Covalent>
24.3972422104666

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.94913050861237

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.43268614647337

> <r_psp_Ligand_vdW>
13.4662660119501

> <r_psp_Complex_Energy>
-34105.7180584838

> <r_psp_Complex_Coulomb>
-26474.3676715302

> <r_psp_Complex_Covalent>
4423.00626508666

> <r_psp_Complex_Hbond>
-550.870811801991

> <r_psp_Complex_Lipo>
-2178.98553832084

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5185.39924838908

> <r_psp_Complex_vdW>
-4042.84851954083

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-46.3926095416609

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-12.2185299340817

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.773206718810229

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.4949035476225

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
30.9112358149723

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-37.8170042879997

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.29470417725126

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.94205626587689

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-7.67209222904604

> <r_i_glide_lipo>
-4.5406271933591

> <r_i_glide_hbond>
-0.0160465342043331

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.84483257944572

> <r_i_glide_erotb>
0.970062011402747

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2387

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   342.480

> <r_qp_dipole>
     7.145

> <r_qp_SASA>
   659.466

> <r_qp_FOSA>
   434.066

> <r_qp_FISA>
    69.220

> <r_qp_PISA>
   156.181

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1185.168

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0430749

> <r_qp_ACxDN^.5/SA>
   0.0110311

> <r_qp_glob>
   0.8212822

> <r_qp_QPpolrz>
    38.273

> <r_qp_QPlogPC16>
    11.498

> <r_qp_QPlogPoct>
    19.254

> <r_qp_QPlogPw>
     9.826

> <r_qp_QPlogPo/w>
     4.275

> <r_qp_QPlogS>
    -5.273

> <r_qp_CIQPlogS>
    -4.811

> <r_qp_QPlogHERG>
    -5.169

> <r_qp_QPPCaco>
  2185.193

> <r_qp_QPlogBB>
    -0.543

> <r_qp_QPPMDCK>
  1151.591

> <r_qp_QPlogKp>
    -1.573

> <r_qp_IP(eV)>
     8.346

> <r_qp_EA(eV)>
     0.389

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.562

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    68.302

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0488017529264175

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,190380363
                    3D
 Structure written by MMmdl.
 55 57  0  0  1  0            999 V2000
    6.8448    2.2161    1.2545 C   0  0  0  0  0  0
    5.7585    1.3347    1.2861 C   0  0  0  0  0  0
    4.4079    1.7788    1.2215 C   0  0  0  0  0  0
    4.1641    3.1597    1.1176 C   0  0  0  0  0  0
    5.2429    4.0412    1.0840 C   0  0  0  0  0  0
    6.5531    3.5761    1.1519 C   0  0  0  0  0  0
    3.5587    0.6158    1.2868 C   0  0  0  0  0  0
    4.4088   -0.4954    1.3584 C   0  0  0  0  0  0
    5.7095   -0.0351    1.3804 N   0  0  0  0  0  0
    4.0594   -1.8981    1.4725 C   0  0  0  0  0  0
    5.0659   -2.7585    1.2120 N   0  0  0  0  0  0
    2.9248   -2.2528    1.7948 O   0  0  0  0  0  0
    4.9750   -4.2204    1.2534 C   0  0  0  0  0  0
    4.6118   -4.8449    2.6286 C   0  0  0  0  0  0
    4.5860   -6.3858    2.6153 C   0  0  0  0  0  0
    3.7218   -6.9424    1.4720 C   0  0  0  0  0  0
    4.1844   -6.4031    0.1085 C   0  0  0  0  0  0
    4.2131   -4.8623    0.0649 C   0  0  0  0  0  0
    7.8663    1.8689    1.3061 H   0  0  0  0  0  0
    3.1546    3.5401    1.0642 H   0  0  0  0  0  0
    5.0599    5.1029    1.0049 H   0  0  0  0  0  0
    7.3649    4.2881    1.1241 H   0  0  0  0  0  0
    6.4955   -0.6642    1.4557 H   0  0  0  0  0  0
    5.8248   -2.3964    0.6536 H   0  0  0  0  0  0
    6.0131   -4.5245    1.1082 H   0  0  0  0  0  0
    5.3080   -4.5008    3.3948 H   0  0  0  0  0  0
    3.6198   -4.5071    2.9302 H   0  0  0  0  0  0
    5.6048   -6.7639    2.5161 H   0  0  0  0  0  0
    4.2178   -6.7576    3.5724 H   0  0  0  0  0  0
    3.7611   -8.0323    1.4727 H   0  0  0  0  0  0
    2.6772   -6.6741    1.6377 H   0  0  0  0  0  0
    5.1812   -6.7883   -0.1119 H   0  0  0  0  0  0
    3.5336   -6.7830   -0.6801 H   0  0  0  0  0  0
    3.1801   -4.5107    0.0753 H   0  0  0  0  0  0
    4.6472   -4.5374   -0.8817 H   0  0  0  0  0  0
   -2.1351   -0.7868    1.0404 O   0  0  0  0  0  0
   -0.7211   -0.7542    1.0115 C   0  0  0  0  0  0
   -0.1563    0.1991   -0.0806 C   0  0  2  0  0  0
   -0.7656   -0.1402   -1.4666 C   0  0  0  0  0  0
    1.4125    0.2309   -0.1080 C   0  0  2  0  0  0
    2.0356    0.6512    1.2565 C   0  0  0  0  0  0
    1.9692    1.1148   -1.2540 C   0  0  0  0  0  0
   -0.4918    1.2063    0.1739 H   0  0  0  0  0  0
   -2.4116   -1.4080    1.7181 H   0  0  0  0  0  0
   -0.3772   -0.4933    2.0104 H   0  0  0  0  0  0
   -0.3718   -1.7713    0.8294 H   0  0  0  0  0  0
   -0.4057   -1.1020   -1.8341 H   0  0  0  0  0  0
   -0.5294    0.6155   -2.2147 H   0  0  0  0  0  0
   -1.8541   -0.1878   -1.4355 H   0  0  0  0  0  0
    1.7460   -0.7879   -0.3133 H   0  0  0  0  0  0
    1.6739    0.0138    2.0595 H   0  0  0  0  0  0
    1.6750    1.6465    1.5195 H   0  0  0  0  0  0
    1.6300    2.1472   -1.1613 H   0  0  0  0  0  0
    1.6727    0.7496   -2.2363 H   0  0  0  0  0  0
    3.0587    1.1274   -1.2691 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 45  1  0  0  0
 37 46  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 43  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 39 49  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 50  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
 42 53  1  0  0  0
 42 54  1  0  0  0
 42 55  1  0  0  0
M  END
> <s_m_entry_id>
7749

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34112.7284098782

> <r_psp_Prime_Solv_GB>
-5188.46490883736

> <r_psp_Prime_Coulomb>
-26474.1073896209

> <r_psp_Prime_vdW>
-4044.71839427791

> <r_psp_Prime_Covalent>
4421.40516978023

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.99530333136

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.595049603279

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.18312450918

> <r_psp_Prime_Bond_SGB>
49969.9007577493

> <r_psp_Prime_Angle_Covalent>
2228.22601116736

> <r_psp_Prime_Angle_SGB>
-21649.3299012724

> <r_psp_Prime_Torsion_Covalent>
1724.99603410369

> <r_psp_Prime_NB14_LJ>
4242.0075851696

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25581.8232696878

> <r_psp_Prime_NB14_SGB>
-15625.2742567411

> <r_psp_Prime_NBShort_LJ>
-7871.35288514326

> <r_psp_Prime_NBShort_Lipo>
-2179.99530333136

> <r_psp_Prime_NBShort_Elec>
-53074.238340404

> <r_psp_Prime_NBShort_SGB>
18024.2989037693

> <r_psp_Prime_NBLong_LJ>
-415.373094304255

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.30768109524

> <r_psp_Prime_NBLong_SGB>
-1166.17257156527

> <r_psp_Prime_Self_SGB>
-34741.8878407772

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
673

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NASF0oW0NIM10pW0NAQEhdKFtDSDNdKVtDSDJdW09IXSljKFtuSF0yKUMoPU8pW05IXVtDSF0zW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTM=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.220209

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,190380363-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1972

> <i_i_glide_rotatable_bonds>
8

> <r_i_docking_score>
-9.35194878412822

> <r_i_glide_ligand_efficiency>
-0.374077951365129

> <r_i_glide_ligand_efficiency_sa>
-1.09381056409235

> <r_i_glide_ligand_efficiency_ln>
-2.21669211712824

> <r_i_glide_gscore>
-9.35194878412822

> <r_i_glide_evdw>
-33.9764595031738

> <r_i_glide_ecoul>
-5.87678480148315

> <r_i_glide_energy>
-39.853244304657

> <r_i_glide_einternal>
5.16297340393066

> <r_i_glide_emodel>
-59.4725005933333

> <i_i_glide_confnum>
218

> <i_i_glide_posenum>
116

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
190380363

> <s_rge_R1_s_m_title>
190380363

> <s_rge_R1_s_m_entry_id>
17618

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.838

> <s_rge_R1_s_m_smiles>
[*]CC(C)C(C)CO

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
692

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
838

> <r_rge_R1_r_sd_MW>
102.1748

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.5418

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCC(C)C(C)C

> <i_rge_R1_i_sd_canvasUID>
779

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCC(C)C(C)C

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
65ee5b2801c29462ff8ffa4fe8bdbf61301872f92a282c32e4a29b3a

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-40.0439069867643

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-12.5027786109094

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.8610128801356

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.497444520098043

> <r_psp_MMGBSA_dG_Bind_Lipo>
-27.2249979627613

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
27.8299203278793

> <r_psp_MMGBSA_dG_Bind_vdW>
-34.5096191009234

> <r_psp_Lig_Strain_Energy>
10.4702629407254

> <r_psp_Lig_Strain_Coulomb>
-0.459277616591301

> <r_psp_Lig_Strain_Covalent>
6.8612137482484

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.125489781410139

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.248192004673825

> <r_psp_Lig_Strain_vdW>
4.19102903233202

> <r_psp_Ligand_Energy>
22.5665378424093

> <r_psp_Ligand_Coulomb>
-2.68879706699923

> <r_psp_Ligand_Covalent>
24.1376310786854

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.2456730311239

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.74304880265242

> <r_psp_Ligand_vdW>
13.1064256644994

> <r_psp_Complex_Energy>
-34112.7284098782

> <r_psp_Complex_Coulomb>
-26474.1073896209

> <r_psp_Complex_Covalent>
4421.40516978023

> <r_psp_Complex_Hbond>
-550.595049603279

> <r_psp_Complex_Lipo>
-2179.99530333136

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.46490883736

> <r_psp_Complex_vdW>
-4044.71839427791

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.5141699274391

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-12.0435009943576

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.497444520097815

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-27.3504877441665

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.0781123325551

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-38.7006481332596

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.60175627947057

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.40263441920586

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.49160597491995

> <r_i_glide_lipo>
-5.50791582720633

> <r_i_glide_hbond>
-0.285113630049111

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.11031764479483

> <r_i_glide_erotb>
1.13173901330321

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
97

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   342.480

> <r_qp_dipole>
     6.714

> <r_qp_SASA>
   664.755

> <r_qp_FOSA>
   412.674

> <r_qp_FISA>
    89.699

> <r_qp_PISA>
   162.381

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1189.884

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0378845

> <r_qp_ACxDN^.5/SA>
   0.0109433

> <r_qp_glob>
   0.8169082

> <r_qp_QPpolrz>
    38.521

> <r_qp_QPlogPC16>
    11.732

> <r_qp_QPlogPoct>
    19.365

> <r_qp_QPlogPw>
    10.020

> <r_qp_QPlogPo/w>
     4.168

> <r_qp_QPlogS>
    -5.365

> <r_qp_CIQPlogS>
    -4.811

> <r_qp_QPlogHERG>
    -5.269

> <r_qp_QPPCaco>
  1397.268

> <r_qp_QPlogBB>
    -0.754

> <r_qp_QPPMDCK>
   710.199

> <r_qp_QPlogKp>
    -1.929

> <r_qp_IP(eV)>
     8.395

> <r_qp_EA(eV)>
     0.445

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.572

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    68.062

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0174335386146026

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,190380363
                    3D
 Structure written by MMmdl.
 55 57  0  0  1  0            999 V2000
    6.8314    2.2199    1.2644 C   0  0  0  0  0  0
    5.7484    1.3341    1.2903 C   0  0  0  0  0  0
    4.3962    1.7732    1.2250 C   0  0  0  0  0  0
    4.1471    3.1536    1.1273 C   0  0  0  0  0  0
    5.2226    4.0396    1.0985 C   0  0  0  0  0  0
    6.5344    3.5791    1.1662 C   0  0  0  0  0  0
    3.5515    0.6067    1.2821 C   0  0  0  0  0  0
    4.4058   -0.5016    1.3528 C   0  0  0  0  0  0
    5.7048   -0.0363    1.3788 N   0  0  0  0  0  0
    4.0609   -1.9063    1.4615 C   0  0  0  0  0  0
    5.0730   -2.7636    1.2121 N   0  0  0  0  0  0
    2.9242   -2.2658    1.7708 O   0  0  0  0  0  0
    4.9840   -4.2258    1.2523 C   0  0  0  0  0  0
    4.6067   -4.8504    2.6236 C   0  0  0  0  0  0
    4.5796   -6.3913    2.6108 C   0  0  0  0  0  0
    3.7286   -6.9484    1.4578 C   0  0  0  0  0  0
    4.2069   -6.4096    0.0995 C   0  0  0  0  0  0
    4.2358   -4.8689    0.0557 C   0  0  0  0  0  0
    7.8542    1.8766    1.3164 H   0  0  0  0  0  0
    3.1363    3.5302    1.0740 H   0  0  0  0  0  0
    5.0356    5.1008    1.0229 H   0  0  0  0  0  0
    7.3437    4.2946    1.1419 H   0  0  0  0  0  0
    6.4935   -0.6623    1.4528 H   0  0  0  0  0  0
    5.8385   -2.3991    0.6644 H   0  0  0  0  0  0
    6.0238   -4.5297    1.1184 H   0  0  0  0  0  0
    5.2961   -4.5070    3.3962 H   0  0  0  0  0  0
    3.6121   -4.5121    2.9162 H   0  0  0  0  0  0
    5.5991   -6.7702    2.5238 H   0  0  0  0  0  0
    4.2001   -6.7619    3.5641 H   0  0  0  0  0  0
    3.7688   -8.0382    1.4594 H   0  0  0  0  0  0
    2.6820   -6.6804    1.6110 H   0  0  0  0  0  0
    5.2062   -6.7947   -0.1095 H   0  0  0  0  0  0
    3.5652   -6.7896   -0.6965 H   0  0  0  0  0  0
    3.2026   -4.5177    0.0543 H   0  0  0  0  0  0
    4.6804   -4.5442   -0.8861 H   0  0  0  0  0  0
   -2.1671   -0.3256   -1.4623 O   0  0  0  0  0  0
   -0.7528   -0.2973   -1.4628 C   0  0  0  0  0  0
   -0.1526    0.1538   -0.1009 C   0  0  1  0  0  0
   -0.6928   -0.7340    1.0509 C   0  0  0  0  0  0
    1.4145    0.2226   -0.1248 C   0  0  2  0  0  0
    2.0283    0.6357    1.2462 C   0  0  0  0  0  0
    1.9486    1.1390   -1.2561 C   0  0  0  0  0  0
   -0.5137    1.1675    0.0828 H   0  0  0  0  0  0
   -2.4660   -0.6444   -2.3171 H   0  0  0  0  0  0
   -0.4031   -1.3021   -1.7034 H   0  0  0  0  0  0
   -0.4309    0.3365   -2.2869 H   0  0  0  0  0  0
   -0.2699   -1.7387    1.0107 H   0  0  0  0  0  0
   -1.7777   -0.8342    1.0181 H   0  0  0  0  0  0
   -0.4721   -0.3140    2.0312 H   0  0  0  0  0  0
    1.7719   -0.7852   -0.3431 H   0  0  0  0  0  0
    1.6647   -0.0121    2.0408 H   0  0  0  0  0  0
    1.6605    1.6264    1.5160 H   0  0  0  0  0  0
    1.5657    2.1553   -1.1577 H   0  0  0  0  0  0
    1.6825    0.7729   -2.2462 H   0  0  0  0  0  0
    3.0365    1.1983   -1.2563 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 45  1  0  0  0
 37 46  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 43  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 39 49  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 50  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
 42 53  1  0  0  0
 42 54  1  0  0  0
 42 55  1  0  0  0
M  END
> <s_m_entry_id>
7748

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34113.9409481231

> <r_psp_Prime_Solv_GB>
-5188.43824080332

> <r_psp_Prime_Coulomb>
-26469.0406268936

> <r_psp_Prime_vdW>
-4047.70847497644

> <r_psp_Prime_Covalent>
4418.22740180273

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2180.12399272192

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.604480543043

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.127447580733

> <r_psp_Prime_Bond_SGB>
49975.3269541997

> <r_psp_Prime_Angle_Covalent>
2227.05257990733

> <r_psp_Prime_Angle_SGB>
-21651.2576014249

> <r_psp_Prime_Torsion_Covalent>
1724.04737431467

> <r_psp_Prime_NB14_LJ>
4240.59311329921

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25580.558020316

> <r_psp_Prime_NB14_SGB>
-15627.5342152452

> <r_psp_Prime_NBShort_LJ>
-7873.25327063066

> <r_psp_Prime_NBShort_Lipo>
-2180.12399272192

> <r_psp_Prime_NBShort_Elec>
-53067.9452043246

> <r_psp_Prime_NBShort_SGB>
18025.5523301028

> <r_psp_Prime_NBLong_LJ>
-415.048317644984

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.34655711506

> <r_psp_Prime_NBLong_SGB>
-1164.96545818193

> <r_psp_Prime_Self_SGB>
-34745.5602502538

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
672

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NASF0oW0NIM10pW0NASF0oW0NIM10pW0NIMl1bT0hdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.145554

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,190380363-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1971

> <i_i_glide_rotatable_bonds>
8

> <r_i_docking_score>
-8.5899015429188

> <r_i_glide_ligand_efficiency>
-0.343596061716752

> <r_i_glide_ligand_efficiency_sa>
-1.00468097816188

> <r_i_glide_ligand_efficiency_ln>
-2.03606408424859

> <r_i_glide_gscore>
-8.5899015429188

> <r_i_glide_evdw>
-40.0980377197266

> <r_i_glide_ecoul>
-0.610447764396667

> <r_i_glide_energy>
-40.7084854841232

> <r_i_glide_einternal>
5.50626707077026

> <r_i_glide_emodel>
-58.6541386782045

> <i_i_glide_confnum>
186

> <i_i_glide_posenum>
19

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
190380363

> <s_rge_R1_s_m_title>
190380363

> <s_rge_R1_s_m_entry_id>
17618

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.838

> <s_rge_R1_s_m_smiles>
[*]CC(C)C(C)CO

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
692

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
838

> <r_rge_R1_r_sd_MW>
102.1748

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.5418

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCC(C)C(C)C

> <i_rge_R1_i_sd_canvasUID>
779

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCC(C)C(C)C

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
cd53b9a31cd7155cbf47c7af2c2bbf055783c44e87343c5c648dc9db

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-40.4114770060478

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-7.17627545375944

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.64968916208363

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.506875459862385

> <r_psp_MMGBSA_dG_Bind_Lipo>
-27.408339617783

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
27.3674307292613

> <r_psp_MMGBSA_dG_Bind_vdW>
-36.3371063658924

> <r_psp_Lig_Strain_Energy>
8.77257338423937

> <r_psp_Lig_Strain_Coulomb>
-0.174314194910806

> <r_psp_Lig_Strain_Covalent>
3.64989003019505

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0310605290282528

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.281065522212373

> <r_psp_Lig_Strain_vdW>
5.6091236001957

> <r_psp_Ligand_Energy>
21.7215696167014

> <r_psp_Ligand_Coulomb>
-2.94853749682945

> <r_psp_Ligand_Covalent>
24.1711868192327

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.19102076665428

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.25389116999455

> <r_psp_Ligand_vdW>
11.943832230947

> <r_psp_Complex_Energy>
-34113.9409481231

> <r_psp_Complex_Coulomb>
-26469.0406268936

> <r_psp_Complex_Covalent>
4418.22740180273

> <r_psp_Complex_Hbond>
-550.604480543043

> <r_psp_Complex_Lipo>
-2180.12399272192

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.43824080332

> <r_psp_Complex_vdW>
-4047.70847497644

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.1840503902349

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-7.0019612588876

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.506875459862158

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-27.3772790887497

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
27.6484962514751

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-41.9462299660927

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.61645908024191

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.42468862036287

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.57873108467473

> <r_i_glide_lipo>
-5.52279748439367

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.1023740211825

> <r_i_glide_erotb>
1.13173901330321

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
910

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   342.480

> <r_qp_dipole>
     7.053

> <r_qp_SASA>
   664.024

> <r_qp_FOSA>
   413.696

> <r_qp_FISA>
    89.714

> <r_qp_PISA>
   160.614

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1189.120

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0418383

> <r_qp_ACxDN^.5/SA>
   0.0109553

> <r_qp_glob>
   0.8174569

> <r_qp_QPpolrz>
    38.474

> <r_qp_QPlogPC16>
    11.712

> <r_qp_QPlogPoct>
    19.402

> <r_qp_QPlogPw>
    10.007

> <r_qp_QPlogPo/w>
     4.161

> <r_qp_QPlogS>
    -5.352

> <r_qp_CIQPlogS>
    -4.811

> <r_qp_QPlogHERG>
    -5.252

> <r_qp_QPPCaco>
  1396.835

> <r_qp_QPlogBB>
    -0.753

> <r_qp_QPPMDCK>
   709.961

> <r_qp_QPlogKp>
    -1.935

> <r_qp_IP(eV)>
     8.377

> <r_qp_EA(eV)>
     0.424

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.570

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    68.082

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0176823630811331

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,190380363
                    3D
 Structure written by MMmdl.
 55 57  0  0  1  0            999 V2000
    6.9662    2.2342   -0.5113 C   0  0  0  0  0  0
    5.8656    1.4617   -0.8982 C   0  0  0  0  0  0
    4.5225    1.8545   -0.6405 C   0  0  0  0  0  0
    4.3013    3.0698    0.0315 C   0  0  0  0  0  0
    5.3942    3.8435    0.4186 C   0  0  0  0  0  0
    6.6966    3.4316    0.1510 C   0  0  0  0  0  0
    3.6549    0.8325   -1.1714 C   0  0  0  0  0  0
    4.4870   -0.1448   -1.7356 C   0  0  0  0  0  0
    5.7951    0.2570   -1.5539 N   0  0  0  0  0  0
    4.1154   -1.3844   -2.3961 C   0  0  0  0  0  0
    5.1454   -2.1153   -2.8707 N   0  0  0  0  0  0
    2.9373   -1.7235   -2.5167 O   0  0  0  0  0  0
    5.0385   -3.4048   -3.5565 C   0  0  0  0  0  0
    6.2904   -3.7434   -4.4018 C   0  0  0  0  0  0
    6.2101   -5.1101   -5.1098 C   0  0  0  0  0  0
    5.8436   -6.2464   -4.1420 C   0  0  0  0  0  0
    4.5357   -5.9407   -3.3946 C   0  0  0  0  0  0
    4.5829   -4.5868   -2.6591 C   0  0  0  0  0  0
    7.9815    1.9257   -0.7123 H   0  0  0  0  0  0
    3.2981    3.4055    0.2492 H   0  0  0  0  0  0
    5.2283    4.7779    0.9344 H   0  0  0  0  0  0
    7.5201    4.0563    0.4651 H   0  0  0  0  0  0
    6.5733   -0.2967   -1.8807 H   0  0  0  0  0  0
    6.0836   -1.8075   -2.6633 H   0  0  0  0  0  0
    4.2435   -3.2889   -4.2979 H   0  0  0  0  0  0
    6.4660   -2.9637   -5.1446 H   0  0  0  0  0  0
    7.1634   -3.7591   -3.7472 H   0  0  0  0  0  0
    5.4663   -5.0605   -5.9066 H   0  0  0  0  0  0
    7.1605   -5.3304   -5.5973 H   0  0  0  0  0  0
    5.7480   -7.1846   -4.6898 H   0  0  0  0  0  0
    6.6521   -6.3925   -3.4238 H   0  0  0  0  0  0
    3.7072   -5.9354   -4.1048 H   0  0  0  0  0  0
    4.3191   -6.7398   -2.6843 H   0  0  0  0  0  0
    5.2793   -4.6828   -1.8245 H   0  0  0  0  0  0
    3.6015   -4.3837   -2.2282 H   0  0  0  0  0  0
   -1.7570   -1.2183   -1.5621 O   0  0  0  0  0  0
   -0.3636   -1.0948   -1.3528 C   0  0  0  0  0  0
   -0.0139   -0.2123   -0.1206 C   0  0  1  0  0  0
   -0.6887   -0.7819    1.1540 C   0  0  0  0  0  0
    1.5333   -0.0092    0.0363 C   0  0  1  0  0  0
    2.1332    0.8644   -1.1044 C   0  0  0  0  0  0
    1.9468    0.5633    1.4156 C   0  0  0  0  0  0
   -0.4502    0.7739   -0.2903 H   0  0  0  0  0  0
   -1.9013   -1.7885   -2.3209 H   0  0  0  0  0  0
    0.0372   -2.0989   -1.2081 H   0  0  0  0  0  0
    0.0921   -0.7369   -2.2732 H   0  0  0  0  0  0
   -0.2507   -1.7384    1.4421 H   0  0  0  0  0  0
   -1.7582   -0.9396    1.0140 H   0  0  0  0  0  0
   -0.5984   -0.1014    2.0002 H   0  0  0  0  0  0
    1.9873   -0.9996   -0.0281 H   0  0  0  0  0  0
    1.7780    1.8896   -0.9913 H   0  0  0  0  0  0
    1.7427    0.5683   -2.0745 H   0  0  0  0  0  0
    1.4841    1.5335    1.5995 H   0  0  0  0  0  0
    3.0258    0.6933    1.4940 H   0  0  0  0  0  0
    1.6711   -0.1025    2.2332 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 45  1  0  0  0
 37 46  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 43  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 39 49  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 50  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
 42 53  1  0  0  0
 42 54  1  0  0  0
 42 55  1  0  0  0
M  END
> <s_m_entry_id>
7764

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34117.3367828842

> <r_psp_Prime_Solv_GB>
-5183.17145263097

> <r_psp_Prime_Coulomb>
-26472.7166879654

> <r_psp_Prime_vdW>
-4056.58288315397

> <r_psp_Prime_Covalent>
4421.37295646757

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.28907452922

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.697107084627

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.329777257039

> <r_psp_Prime_Bond_SGB>
49972.4413965478

> <r_psp_Prime_Angle_Covalent>
2226.27236168829

> <r_psp_Prime_Angle_SGB>
-21651.2351781589

> <r_psp_Prime_Torsion_Covalent>
1727.77081752224

> <r_psp_Prime_NB14_LJ>
4240.15284570685

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25583.3447784045

> <r_psp_Prime_NB14_SGB>
-15624.9586454086

> <r_psp_Prime_NBShort_LJ>
-7881.95016883245

> <r_psp_Prime_NBShort_Lipo>
-2179.28907452922

> <r_psp_Prime_NBShort_Elec>
-53072.7171445102

> <r_psp_Prime_NBShort_SGB>
18023.1212975275

> <r_psp_Prime_NBLong_LJ>
-414.785560028371

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.65567814031

> <r_psp_Prime_NBLong_SGB>
-1159.96797606855

> <r_psp_Prime_Self_SGB>
-34742.5723470703

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
688

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NAQEhdKFtDSDNdKVtDQEhdKFtDSDNdKVtDSDJdW09IXSljKFtuSF0yKUMoPU8pW05IXVtDSF0zW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTM=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.540282

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,190380363-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1973

> <i_i_glide_rotatable_bonds>
8

> <r_i_docking_score>
-9.0616418360827

> <r_i_glide_ligand_efficiency>
-0.362465673443308

> <r_i_glide_ligand_efficiency_sa>
-1.05985605750432

> <r_i_glide_ligand_efficiency_ln>
-2.14788067064424

> <r_i_glide_gscore>
-9.0616418360827

> <r_i_glide_evdw>
-38.9087829589844

> <r_i_glide_ecoul>
-4.95125341415405

> <r_i_glide_energy>
-43.8600363731384

> <r_i_glide_einternal>
7.28363275527954

> <r_i_glide_emodel>
-64.046154433733

> <i_i_glide_confnum>
38

> <i_i_glide_posenum>
396

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
190380363

> <s_rge_R1_s_m_title>
190380363

> <s_rge_R1_s_m_entry_id>
17618

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.838

> <s_rge_R1_s_m_smiles>
[*]CC(C)C(C)CO

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
692

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
838

> <r_rge_R1_r_sd_MW>
102.1748

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.5418

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCC(C)C(C)C

> <i_rge_R1_i_sd_canvasUID>
779

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCC(C)C(C)C

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
a0f112973bf262f448a6ed68bbf71742e8c783ba3f2f7d090ee674b5

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-43.8952608105028

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-11.2445413754649

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.13236061425687

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.599502001445899

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.7608982178308

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
33.5447564346196

> <r_psp_MMGBSA_dG_Bind_vdW>
-44.9674362645374

> <r_psp_Lig_Strain_Energy>
9.97593220031575

> <r_psp_Lig_Strain_Coulomb>
1.48648898692367

> <r_psp_Lig_Strain_Covalent>
6.13256148236854

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0701866208927657

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.713110816557162

> <r_psp_Lig_Strain_vdW>
3.14017916847342

> <r_psp_Ligand_Energy>
21.8095186601391

> <r_psp_Ligand_Coulomb>
-2.55633264692013

> <r_psp_Ligand_Covalent>
24.8340700319016

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.00354397390488

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.1644287029955

> <r_psp_Ligand_vdW>
11.699753952058

> <r_psp_Complex_Energy>
-34117.3367828842

> <r_psp_Complex_Coulomb>
-26472.7166879654

> <r_psp_Complex_Covalent>
4421.37295646757

> <r_psp_Complex_Hbond>
-550.697107084627

> <r_psp_Complex_Lipo>
-2179.28907452922

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5183.17145263097

> <r_psp_Complex_vdW>
-4056.58288315397

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-53.8711930107675

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-12.731030362429

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.599502001445671

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.6907115969329

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
34.2578672511781

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.1076154330153

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.75581043242011

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.63371564863017

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.4044922469066

> <r_i_glide_lipo>
-5.17932521012366

> <r_i_glide_hbond>
-0.32

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.00592847918992

> <r_i_glide_erotb>
1.13173901330321

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
257

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   342.480

> <r_qp_dipole>
     7.763

> <r_qp_SASA>
   672.013

> <r_qp_FOSA>
   418.206

> <r_qp_FISA>
    86.983

> <r_qp_PISA>
   166.824

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1192.092

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0505597

> <r_qp_ACxDN^.5/SA>
   0.0108251

> <r_qp_glob>
   0.8090848

> <r_qp_QPpolrz>
    38.652

> <r_qp_QPlogPC16>
    11.772

> <r_qp_QPlogPoct>
    19.547

> <r_qp_QPlogPw>
    10.050

> <r_qp_QPlogPo/w>
     4.201

> <r_qp_QPlogS>
    -5.490

> <r_qp_CIQPlogS>
    -4.811

> <r_qp_QPlogHERG>
    -5.417

> <r_qp_QPPCaco>
  1482.668

> <r_qp_QPlogBB>
    -0.744

> <r_qp_QPPMDCK>
   757.231

> <r_qp_QPlogKp>
    -1.863

> <r_qp_IP(eV)>
     8.417

> <r_qp_EA(eV)>
     0.463

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.573

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    69.453

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0151840661771103

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,190380363
                    3D
 Structure written by MMmdl.
 55 57  0  0  1  0            999 V2000
   -5.2261    1.8117    1.4299 C   0  0  0  0  0  0
   -4.0980    1.7047    0.6087 C   0  0  0  0  0  0
   -2.7822    1.5698    1.1369 C   0  0  0  0  0  0
   -2.6124    1.5449    2.5307 C   0  0  0  0  0  0
   -3.7349    1.6520    3.3501 C   0  0  0  0  0  0
   -5.0112    1.7823    2.8085 C   0  0  0  0  0  0
   -1.8907    1.4878    0.0149 C   0  0  0  0  0  0
   -2.6550    1.5786   -1.1503 C   0  0  0  0  0  0
   -3.9725    1.7006   -0.7644 N   0  0  0  0  0  0
   -2.2600    1.5092   -2.5396 C   0  0  0  0  0  0
   -0.9304    1.4433   -2.7409 N   0  0  0  0  0  0
   -3.0936    1.5022   -3.4479 O   0  0  0  0  0  0
   -0.2558    1.2846   -4.0288 C   0  0  0  0  0  0
    1.2279    1.7236   -3.9877 C   0  0  0  0  0  0
    1.9657    1.5357   -5.3277 C   0  0  0  0  0  0
    1.8034    0.1126   -5.8858 C   0  0  0  0  0  0
    0.3202   -0.2681   -6.0192 C   0  0  0  0  0  0
   -0.4474   -0.1050   -4.6928 C   0  0  0  0  0  0
   -6.2218    1.9140    1.0242 H   0  0  0  0  0  0
   -1.6285    1.4445    2.9649 H   0  0  0  0  0  0
   -3.6130    1.6344    4.4233 H   0  0  0  0  0  0
   -5.8577    1.8639    3.4748 H   0  0  0  0  0  0
   -4.7184    1.7728   -1.4417 H   0  0  0  0  0  0
   -0.3349    1.4157   -1.9254 H   0  0  0  0  0  0
   -0.7288    1.9961   -4.7105 H   0  0  0  0  0  0
    1.3044    2.7667   -3.6770 H   0  0  0  0  0  0
    1.7500    1.1311   -3.2346 H   0  0  0  0  0  0
    1.5836    2.2552   -6.0538 H   0  0  0  0  0  0
    3.0243    1.7657   -5.2028 H   0  0  0  0  0  0
    2.2956    0.0357   -6.8560 H   0  0  0  0  0  0
    2.3074   -0.5988   -5.2296 H   0  0  0  0  0  0
   -0.1457    0.3559   -6.7836 H   0  0  0  0  0  0
    0.2320   -1.2959   -6.3734 H   0  0  0  0  0  0
   -0.0950   -0.8744   -4.0038 H   0  0  0  0  0  0
   -1.5060   -0.3013   -4.8687 H   0  0  0  0  0  0
   -0.5293    1.3681    0.0862 O   0  0  0  0  0  0
   -0.1016    0.0249    0.2828 C   0  0  0  0  0  0
    1.4368   -0.0426    0.1386 C   0  0  1  0  0  0
    2.1394    0.7791    1.2406 C   0  0  0  0  0  0
    1.9981   -1.4917    0.0321 C   0  0  0  0  0  0
    1.6361   -2.1674   -1.3069 C   0  0  0  0  0  0
    1.6246   -2.3962    1.2253 C   0  0  0  0  0  0
    1.6841    0.4512   -0.8030 H   0  0  0  0  0  0
   -0.4131   -0.3285    1.2679 H   0  0  0  0  0  0
   -0.5772   -0.6220   -0.4570 H   0  0  0  0  0  0
    1.9075    0.4025    2.2370 H   0  0  0  0  0  0
    1.8335    1.8253    1.2093 H   0  0  0  0  0  0
    3.2231    0.7593    1.1216 H   0  0  0  0  0  0
    3.0866   -1.4100    0.0336 H   0  0  0  0  0  0
    0.5673   -2.3644   -1.3907 H   0  0  0  0  0  0
    2.1507   -3.1230   -1.4146 H   0  0  0  0  0  0
    1.9264   -1.5481   -2.1567 H   0  0  0  0  0  0
    0.5499   -2.5731    1.2774 H   0  0  0  0  0  0
    1.9371   -1.9609    2.1745 H   0  0  0  0  0  0
    2.1098   -3.3696    1.1453 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 43  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 49  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
 42 53  1  0  0  0
 42 54  1  0  0  0
 42 55  1  0  0  0
M  END
> <s_m_entry_id>
7985

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34113.8325992584

> <r_psp_Prime_Solv_GB>
-5189.50459446091

> <r_psp_Prime_Coulomb>
-26464.3694933875

> <r_psp_Prime_vdW>
-4054.72365247988

> <r_psp_Prime_Covalent>
4420.38579387642

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.20591981466

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.162199004302

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.984164615508

> <r_psp_Prime_Bond_SGB>
49964.9589925607

> <r_psp_Prime_Angle_Covalent>
2223.71331400065

> <r_psp_Prime_Angle_SGB>
-21650.5468706602

> <r_psp_Prime_Torsion_Covalent>
1729.68831526026

> <r_psp_Prime_NB14_LJ>
4241.4669382889

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25556.9636705127

> <r_psp_Prime_NB14_SGB>
-15619.4497282841

> <r_psp_Prime_NBShort_LJ>
-7881.37521909912

> <r_psp_Prime_NBShort_Lipo>
-2179.20591981466

> <r_psp_Prime_NBShort_Elec>
-53039.5363006099

> <r_psp_Prime_NBShort_SGB>
18017.272694892

> <r_psp_Prime_NBLong_LJ>
-414.815371669657

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.20313670964

> <r_psp_Prime_NBLong_SGB>
-1164.80051169827

> <r_psp_Prime_Self_SGB>
-34736.939171271

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
909

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE9bQ0gyXVtDQEBIXShbQ0gzXSlbQ0hdKFtDSDNdKVtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.407403

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,190380363-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1968

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.93478295171446

> <r_i_glide_ligand_efficiency>
-0.317391318068578

> <r_i_glide_ligand_efficiency_sa>
-0.928057842991517

> <r_i_glide_ligand_efficiency_ln>
-1.88078134581322

> <r_i_glide_gscore>
-7.93478295171446

> <r_i_glide_evdw>
-37.9165458679199

> <r_i_glide_ecoul>
-1.37287795543671

> <r_i_glide_energy>
-39.2894238233566

> <r_i_glide_einternal>
3.0088837146759

> <r_i_glide_emodel>
-54.4494288250659

> <i_i_glide_confnum>
127

> <i_i_glide_posenum>
196

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
190380363

> <s_rge_R1_s_m_title>
190380363

> <s_rge_R1_s_m_entry_id>
17616

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.838

> <s_rge_R1_s_m_smiles>
[*]OCC(C)C(C)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
692

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
838

> <r_rge_R1_r_sd_MW>
102.1748

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.5418

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCC(C)C(C)C

> <i_rge_R1_i_sd_canvasUID>
779

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCC(C)C(C)C

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
22ef3a7d2ee89846662285cf850b1f258ef3b821d29c804ccf2603b6

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-44.2619188488534

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.20430365431457

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.62381151173486

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0645939211212863

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.7920167530046

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
26.369973518983

> <r_psp_MMGBSA_dG_Bind_vdW>
-43.1947895510339

> <r_psp_Lig_Strain_Energy>
8.39692024220233

> <r_psp_Lig_Strain_Coulomb>
1.9154015471873

> <r_psp_Lig_Strain_Covalent>
3.62401237984859

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.00914018296523733

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.942065891523086

> <r_psp_Lig_Strain_vdW>
3.80871238965476

> <r_psp_Ligand_Energy>
25.6803603242192

> <r_psp_Ligand_Coulomb>
-1.2493757902195

> <r_psp_Ligand_Covalent>
26.3554565432783

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.88927072417999

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.32278761730156

> <r_psp_Ligand_vdW>
11.7863379126419

> <r_psp_Complex_Energy>
-34113.8325992584

> <r_psp_Complex_Coulomb>
-26464.3694933875

> <r_psp_Complex_Covalent>
4420.38579387642

> <r_psp_Complex_Hbond>
-550.162199004302

> <r_psp_Complex_Lipo>
-2179.20591981466

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.50459446091

> <r_psp_Complex_vdW>
-4054.72365247988

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-52.6588390910038

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.11970520154136

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0645939211210589

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.7828765700342

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
27.3120394105081

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-47.0035019406932

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.77047675395414

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.6557151309312

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.4914011898504

> <r_i_glide_lipo>
-4.84016285817987

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.96292311822583

> <r_i_glide_erotb>
0.970062011402747

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1927

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   342.480

> <r_qp_dipole>
     3.419

> <r_qp_SASA>
   637.897

> <r_qp_FOSA>
   400.757

> <r_qp_FISA>
    64.133

> <r_qp_PISA>
   173.006

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1174.832

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0099518

> <r_qp_ACxDN^.5/SA>
   0.0072052

> <r_qp_glob>
   0.8441090

> <r_qp_QPpolrz>
    38.662

> <r_qp_QPlogPC16>
    11.264

> <r_qp_QPlogPoct>
    17.089

> <r_qp_QPlogPw>
     7.674

> <r_qp_QPlogPo/w>
     4.856

> <r_qp_QPlogS>
    -5.544

> <r_qp_CIQPlogS>
    -5.266

> <r_qp_QPlogHERG>
    -4.880

> <r_qp_QPPCaco>
  2441.892

> <r_qp_QPlogBB>
    -0.398

> <r_qp_QPPMDCK>
  1298.483

> <r_qp_QPlogKp>
    -1.516

> <r_qp_IP(eV)>
     8.421

> <r_qp_EA(eV)>
     0.522

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.847

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    55.751

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0298396456856506

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,190380363
                    3D
 Structure written by MMmdl.
 55 57  0  0  1  0            999 V2000
    6.9171    2.2077   -0.5036 C   0  0  0  0  0  0
    5.8342    1.4115   -0.8927 C   0  0  0  0  0  0
    4.4818    1.7948   -0.6742 C   0  0  0  0  0  0
    4.2320    3.0258   -0.0421 C   0  0  0  0  0  0
    5.3069    3.8230    0.3466 C   0  0  0  0  0  0
    6.6195    3.4195    0.1195 C   0  0  0  0  0  0
    3.6368    0.7463   -1.1904 C   0  0  0  0  0  0
    4.4916   -0.2309   -1.7199 C   0  0  0  0  0  0
    5.7911    0.1886   -1.5162 N   0  0  0  0  0  0
    4.1503   -1.4951   -2.3487 C   0  0  0  0  0  0
    5.1906   -2.1743   -2.8758 N   0  0  0  0  0  0
    2.9863   -1.8943   -2.4040 O   0  0  0  0  0  0
    5.1161   -3.4685   -3.5573 C   0  0  0  0  0  0
    6.3536   -3.7560   -4.4419 C   0  0  0  0  0  0
    6.3034   -5.1225   -5.1538 C   0  0  0  0  0  0
    6.0106   -6.2755   -4.1802 C   0  0  0  0  0  0
    4.7176   -6.0216   -3.3886 C   0  0  0  0  0  0
    4.7384   -4.6694   -2.6489 C   0  0  0  0  0  0
    7.9402    1.9062   -0.6738 H   0  0  0  0  0  0
    3.2206    3.3549    0.1454 H   0  0  0  0  0  0
    5.1188    4.7690    0.8330 H   0  0  0  0  0  0
    7.4284    4.0626    0.4344 H   0  0  0  0  0  0
    6.5822   -0.3659   -1.8088 H   0  0  0  0  0  0
    6.1211   -1.8185   -2.7162 H   0  0  0  0  0  0
    4.2932   -3.3836   -4.2720 H   0  0  0  0  0  0
    6.4772   -2.9675   -5.1858 H   0  0  0  0  0  0
    7.2461   -3.7405   -3.8141 H   0  0  0  0  0  0
    5.5343   -5.0984   -5.9275 H   0  0  0  0  0  0
    7.2463   -5.3050   -5.6710 H   0  0  0  0  0  0
    5.9312   -7.2144   -4.7297 H   0  0  0  0  0  0
    6.8469   -6.3955   -3.4896 H   0  0  0  0  0  0
    3.8665   -6.0451   -4.0712 H   0  0  0  0  0  0
    4.5547   -6.8306   -2.6753 H   0  0  0  0  0  0
    5.4666   -4.7401   -1.8394 H   0  0  0  0  0  0
    3.7657   -4.5064   -2.1836 H   0  0  0  0  0  0
   -2.1434   -0.7765    1.1504 O   0  0  0  0  0  0
   -0.7300   -0.7513    1.2116 C   0  0  0  0  0  0
   -0.0777   -0.0855   -0.0337 C   0  0  2  0  0  0
   -0.5792   -0.7613   -1.3372 C   0  0  0  0  0  0
    1.4895   -0.0339    0.0393 C   0  0  1  0  0  0
    2.1130    0.7632   -1.1459 C   0  0  0  0  0  0
    2.0124    0.5048    1.3954 C   0  0  0  0  0  0
   -0.4299    0.9476   -0.0505 H   0  0  0  0  0  0
   -2.4764   -1.2009    1.9445 H   0  0  0  0  0  0
   -0.4473   -0.2528    2.1375 H   0  0  0  0  0  0
   -0.3838   -1.7815    1.3041 H   0  0  0  0  0  0
   -0.1739   -1.7683   -1.4431 H   0  0  0  0  0  0
   -0.3099   -0.1971   -2.2284 H   0  0  0  0  0  0
   -1.6658   -0.8423   -1.3650 H   0  0  0  0  0  0
    1.8452   -1.0626   -0.0393 H   0  0  0  0  0  0
    1.7512    1.7916   -1.1103 H   0  0  0  0  0  0
    1.7452    0.3854   -2.0968 H   0  0  0  0  0  0
    1.6370    1.5087    1.5968 H   0  0  0  0  0  0
    3.1005    0.5472    1.4265 H   0  0  0  0  0  0
    1.7295   -0.1366    2.2290 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 45  1  0  0  0
 37 46  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 43  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 39 49  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 50  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
 42 53  1  0  0  0
 42 54  1  0  0  0
 42 55  1  0  0  0
M  END
> <s_m_entry_id>
7763

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34118.6126513753

> <r_psp_Prime_Solv_GB>
-5187.84742603695

> <r_psp_Prime_Coulomb>
-26471.2162885364

> <r_psp_Prime_vdW>
-4054.14444805712

> <r_psp_Prime_Covalent>
4421.46381935416

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.95778799019

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.657986121266

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.575123722571

> <r_psp_Prime_Bond_SGB>
49970.8198019302

> <r_psp_Prime_Angle_Covalent>
2226.34744108136

> <r_psp_Prime_Angle_SGB>
-21650.1158763682

> <r_psp_Prime_Torsion_Covalent>
1727.54125455023

> <r_psp_Prime_NB14_LJ>
4240.6693631251

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25579.6739178072

> <r_psp_Prime_NB14_SGB>
-15625.2701280876

> <r_psp_Prime_NBShort_LJ>
-7879.84397024271

> <r_psp_Prime_NBShort_Lipo>
-2179.95778799019

> <r_psp_Prime_NBShort_Elec>
-53065.5493011341

> <r_psp_Prime_NBShort_SGB>
18024.2809303785

> <r_psp_Prime_NBLong_LJ>
-414.969840939506

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1014.65909479061

> <r_psp_Prime_NBLong_SGB>
-1165.46322998866

> <r_psp_Prime_Self_SGB>
-34742.0989239011

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
687

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NAQEhdKFtDSDNdKVtDQEBIXShbQ0gzXSlbQ0gyXVtPSF0pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
37.314182

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,190380363-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1974

> <i_i_glide_rotatable_bonds>
8

> <r_i_docking_score>
-9.24802831768175

> <r_i_glide_ligand_efficiency>
-0.36992113270727

> <r_i_glide_ligand_efficiency_sa>
-1.08165595261528

> <r_i_glide_ligand_efficiency_ln>
-2.19205985233535

> <r_i_glide_gscore>
-9.24802831768175

> <r_i_glide_evdw>
-39.2228851318359

> <r_i_glide_ecoul>
-2.81273007392883

> <r_i_glide_energy>
-42.0356152057648

> <r_i_glide_einternal>
8.5479040145874

> <r_i_glide_emodel>
-61.8896749509746

> <i_i_glide_confnum>
62

> <i_i_glide_posenum>
240

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
190380363

> <s_rge_R1_s_m_title>
190380363

> <s_rge_R1_s_m_entry_id>
17618

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.838

> <s_rge_R1_s_m_smiles>
[*]CC(C)C(C)CO

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
692

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
838

> <r_rge_R1_r_sd_MW>
102.1748

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.5418

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCC(C)C(C)C

> <i_rge_R1_i_sd_canvasUID>
779

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCC(C)C(C)C

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
ff16be272a9be5616601e1307c56b28b92c22fe10e38af6dfad84041

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-45.3919436865835

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-11.6497814803952

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.55353865812413

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.560381038084756

> <r_psp_MMGBSA_dG_Bind_Lipo>
-27.2284872505211

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
29.9325588614056

> <r_psp_MMGBSA_dG_Bind_vdW>
-42.4393914370226

> <r_psp_Lig_Strain_Energy>
10.1218964408789

> <r_psp_Lig_Strain_Coulomb>
-0.246233092477084

> <r_psp_Lig_Strain_Covalent>
6.55373952623574

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0399178427729874

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.189396188409233

> <r_psp_Lig_Strain_vdW>
3.96386835275652

> <r_psp_Ligand_Energy>
22.0303330451013

> <r_psp_Ligand_Coulomb>
-0.650693112967041

> <r_psp_Ligand_Covalent>
24.5037548746261

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.20466840218703

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.228204535767

> <r_psp_Ligand_vdW>
11.6101442213964

> <r_psp_Complex_Energy>
-34118.6126513753

> <r_psp_Complex_Coulomb>
-26471.2162885364

> <r_psp_Complex_Covalent>
4421.46381935416

> <r_psp_Complex_Hbond>
-550.657986121266

> <r_psp_Complex_Lipo>
-2179.95778799019

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.84742603695

> <r_psp_Complex_vdW>
-4054.14444805712

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-55.5138401274162

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-11.4035483879561

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.560381038084529

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-27.2684050932889

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
30.1219550498172

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.403259789784

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.81567774746334

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.72351662119501

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.7592509405042

> <r_i_glide_lipo>
-5.53786248633929

> <r_i_glide_hbond>
-0.32

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.13885107696454

> <r_i_glide_erotb>
1.13173901330321

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
137

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   342.480

> <r_qp_dipole>
     7.069

> <r_qp_SASA>
   673.820

> <r_qp_FOSA>
   419.994

> <r_qp_FISA>
    89.144

> <r_qp_PISA>
   164.683

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1194.996

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0418187

> <r_qp_ACxDN^.5/SA>
   0.0107961

> <r_qp_glob>
   0.8082243

> <r_qp_QPpolrz>
    38.748

> <r_qp_QPlogPC16>
    11.801

> <r_qp_QPlogPoct>
    19.465

> <r_qp_QPlogPw>
    10.054

> <r_qp_QPlogPo/w>
     4.201

> <r_qp_QPlogS>
    -5.522

> <r_qp_CIQPlogS>
    -4.811

> <r_qp_QPlogHERG>
    -5.420

> <r_qp_QPPCaco>
  1414.324

> <r_qp_QPlogBB>
    -0.768

> <r_qp_QPPMDCK>
   719.574

> <r_qp_QPlogKp>
    -1.910

> <r_qp_IP(eV)>
     8.396

> <r_qp_EA(eV)>
     0.434

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.580

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    69.597

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0126665926154246

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,193228525
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
   -3.1376    2.0112   -0.0575 C   0  0  0  0  0  0
   -2.1095    1.0630   -0.0158 C   0  0  0  0  0  0
   -2.3567   -0.3388   -0.0382 C   0  0  0  0  0  0
   -3.6911   -0.7790   -0.1042 C   0  0  0  0  0  0
   -4.7181    0.1620   -0.1481 C   0  0  0  0  0  0
   -4.4436    1.5262   -0.1252 C   0  0  0  0  0  0
   -1.0799   -1.0093    0.0175 C   0  0  0  0  0  0
   -0.0997   -0.0021    0.0559 C   0  0  0  0  0  0
   -0.7453    1.2144    0.0516 N   0  0  0  0  0  0
    1.3477   -0.0771    0.1367 C   0  0  0  0  0  0
    1.8615   -1.3146    0.0086 N   0  0  0  0  0  0
    2.0370    0.9342    0.2881 O   0  0  0  0  0  0
    3.2777   -1.6776    0.0515 C   0  0  0  0  0  0
    3.9693   -1.4741    1.4262 C   0  0  0  0  0  0
    5.4445   -1.9201    1.4468 C   0  0  0  0  0  0
    5.6308   -3.3478    0.9085 C   0  0  0  0  0  0
    5.0358   -3.4931   -0.5014 C   0  0  0  0  0  0
    3.5533   -3.0749   -0.5551 C   0  0  0  0  0  0
   -2.9388    3.0727   -0.0400 H   0  0  0  0  0  0
   -3.9236   -1.8335   -0.1213 H   0  0  0  0  0  0
   -5.7439   -0.1726   -0.2006 H   0  0  0  0  0  0
   -5.2645    2.2276   -0.1607 H   0  0  0  0  0  0
   -0.2338    2.0844    0.0869 H   0  0  0  0  0  0
    1.2117   -2.0875   -0.0211 H   0  0  0  0  0  0
    3.7849   -0.9870   -0.6270 H   0  0  0  0  0  0
    3.9122   -0.4288    1.7328 H   0  0  0  0  0  0
    3.4323   -2.0533    2.1791 H   0  0  0  0  0  0
    6.0374   -1.2283    0.8463 H   0  0  0  0  0  0
    5.8376   -1.8519    2.4619 H   0  0  0  0  0  0
    6.6911   -3.6032    0.8926 H   0  0  0  0  0  0
    5.1544   -4.0603    1.5839 H   0  0  0  0  0  0
    5.6086   -2.8810   -1.1998 H   0  0  0  0  0  0
    5.1426   -4.5228   -0.8445 H   0  0  0  0  0  0
    2.9774   -3.8185   -0.0013 H   0  0  0  0  0  0
    3.2054   -3.1127   -1.5886 H   0  0  0  0  0  0
   -2.2849   -2.9778    1.7747 F   0  0  0  0  0  0
   -1.0921   -3.1920    1.2131 C   0  0  1  0  0  0
   -1.0423   -4.6627    0.7639 C   0  0  0  0  0  0
   -0.7517   -4.6015   -0.7317 C   0  0  0  0  0  0
   -1.1933   -3.1973   -1.1282 C   0  0  0  0  0  0
   -0.8846   -2.3671    0.0252 N   0  0  0  0  0  0
   -0.3281   -2.9700    1.9594 H   0  0  0  0  0  0
   -0.2714   -5.2214    1.2960 H   0  0  0  0  0  0
   -1.9924   -5.1695    0.9443 H   0  0  0  0  0  0
    0.3090   -4.7418   -0.9481 H   0  0  0  0  0  0
   -1.2935   -5.3673   -1.2879 H   0  0  0  0  0  0
   -0.6258   -2.8317   -1.9851 H   0  0  0  0  0  0
   -2.2498   -3.1386   -1.3942 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 37 42  1  0  0  0
 38 39  1  0  0  0
 38 43  1  0  0  0
 38 44  1  0  0  0
 39 40  1  0  0  0
 39 45  1  0  0  0
 39 46  1  0  0  0
 40 41  1  0  0  0
 40 47  1  0  0  0
 40 48  1  0  0  0
M  END
> <s_m_entry_id>
7536

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34109.0628881726

> <r_psp_Prime_Solv_GB>
-5189.56819662805

> <r_psp_Prime_Coulomb>
-26468.4215539862

> <r_psp_Prime_vdW>
-4053.5503779741

> <r_psp_Prime_Covalent>
4423.79405401497

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2174.96197878434

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.102300827338

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.817655393759

> <r_psp_Prime_Bond_SGB>
49972.3940335885

> <r_psp_Prime_Angle_Covalent>
2226.72810347762

> <r_psp_Prime_Angle_SGB>
-21652.3698901939

> <r_psp_Prime_Torsion_Covalent>
1728.24829514359

> <r_psp_Prime_NB14_LJ>
4238.174428039

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25562.7845008428

> <r_psp_Prime_NB14_SGB>
-15626.0490473662

> <r_psp_Prime_NBShort_LJ>
-7877.06314964754

> <r_psp_Prime_NBShort_Lipo>
-2174.96197878434

> <r_psp_Prime_NBShort_Elec>
-53049.9878726858

> <r_psp_Prime_NBShort_SGB>
18023.0189903551

> <r_psp_Prime_NBLong_LJ>
-414.661656365554

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.78181785688

> <r_psp_Prime_NBLong_SGB>
-1164.64484842687

> <r_psp_Prime_Self_SGB>
-34741.9174345847

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
460

> <i_lp_mmshare_version>
53156

> <s_epik_input>
RltDQEhdMVtDSDJdW0NIMl1bQ0gyXU4xYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.498805

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,193228525-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1579

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.69521536138669

> <r_i_glide_ligand_efficiency>
-0.362300640057779

> <r_i_glide_ligand_efficiency_sa>
-1.04505588378378

> <r_i_glide_ligand_efficiency_ln>
-2.08116403341375

> <r_i_glide_gscore>
-8.69521536138669

> <r_i_glide_evdw>
-39.7061958312988

> <r_i_glide_ecoul>
-0.925302803516388

> <r_i_glide_energy>
-40.6314986348152

> <r_i_glide_einternal>
1.90938782691956

> <r_i_glide_emodel>
-59.8439076376144

> <i_i_glide_confnum>
22

> <i_i_glide_posenum>
195

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
193228525

> <s_rge_R1_s_m_title>
193228525

> <s_rge_R1_s_m_entry_id>
17297

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.672

> <s_rge_R1_s_m_smiles>
[*]N1CCCC1F

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
544

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
672

> <r_rge_R1_r_sd_MW>
89.1114

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
12.03

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.3428

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
FC1CCCN1

> <i_rge_R1_i_sd_canvasUID>
613

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
FC1CCCN1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
503697741b30a830a49fdbbfd27eb1366706f4e5d0b2b69fc0ba9481

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-28.9308738406908

> <r_psp_MMGBSA_dG_Bind_Coulomb>
4.5821978034146

> <r_psp_MMGBSA_dG_Bind_Covalent>
7.62397450140907

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00469574415672014

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.6687995944703

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
21.4946973300866

> <r_psp_MMGBSA_dG_Bind_vdW>
-40.9582481368789

> <r_psp_Lig_Strain_Energy>
20.7161486050477

> <r_psp_Lig_Strain_Coulomb>
9.10004472029897

> <r_psp_Lig_Strain_Covalent>
7.62417536952122

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
1.3613128479327

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-3.28897322914578

> <r_psp_Lig_Strain_vdW>
5.91958889644055

> <r_psp_Ligand_Energy>
15.1190264018889

> <r_psp_Ligand_Coulomb>
-14.0879378466016

> <r_psp_Ligand_Covalent>
25.7635536921515

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.76854685239085

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-4.51111359554329

> <r_psp_Ligand_vdW>
10.7230710042731

> <r_psp_Complex_Energy>
-34109.0628881726

> <r_psp_Complex_Coulomb>
-26468.4215539862

> <r_psp_Complex_Covalent>
4423.79405401497

> <r_psp_Complex_Hbond>
-550.102300827338

> <r_psp_Complex_Lipo>
-2174.96197878434

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.56819662805

> <r_psp_Complex_vdW>
-4053.5503779741

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.6470224456862

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.51784691692592

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00469574415649276

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.0301124423981

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
24.7836705592345

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.8778370333239

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.20545307669545

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.80817961504317

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-6.92448566137345

> <r_i_glide_lipo>
-4.6526074492075

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.61131092560488

> <r_i_glide_erotb>
0.692808225518091

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
710

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   329.416

> <r_qp_dipole>
     3.968

> <r_qp_SASA>
   583.425

> <r_qp_FOSA>
   338.221

> <r_qp_FISA>
    61.664

> <r_qp_PISA>
   160.457

> <r_qp_WPSA>
    23.083

> <r_qp_volume>
  1064.892

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0147835

> <r_qp_ACxDN^.5/SA>
   0.0084839

> <r_qp_glob>
   0.8644046

> <r_qp_QPpolrz>
    36.711

> <r_qp_QPlogPC16>
    10.032

> <r_qp_QPlogPoct>
    16.856

> <r_qp_QPlogPw>
     8.578

> <r_qp_QPlogPo/w>
     3.637

> <r_qp_QPlogS>
    -4.041

> <r_qp_CIQPlogS>
    -3.905

> <r_qp_QPlogHERG>
    -5.217

> <r_qp_QPPCaco>
   642.750

> <r_qp_QPlogBB>
     0.348

> <r_qp_QPPMDCK>
   454.146

> <r_qp_QPlogKp>
    -3.961

> <r_qp_IP(eV)>
     8.427

> <r_qp_EA(eV)>
     0.503

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.687

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
    23.083

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    50.842

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00327767314921657

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,193230464
                    3D
 Structure written by MMmdl.
 51 54  0  0  1  0            999 V2000
   -3.2209    1.6092   -0.0120 C   0  0  0  0  0  0
   -2.1780    0.6766   -0.0381 C   0  0  0  0  0  0
   -0.8098    1.0525    0.0722 C   0  0  0  0  0  0
   -0.5020    2.4170    0.2150 C   0  0  0  0  0  0
   -1.5375    3.3494    0.2433 C   0  0  0  0  0  0
   -2.8664    2.9506    0.1315 C   0  0  0  0  0  0
   -0.0169   -0.1483    0.0026 C   0  0  0  0  0  0
   -0.9163   -1.2148   -0.1229 C   0  0  0  0  0  0
   -2.1926   -0.6914   -0.1653 N   0  0  0  0  0  0
   -0.6289   -2.6297   -0.2621 C   0  0  0  0  0  0
   -1.6847   -3.4497   -0.0805 N   0  0  0  0  0  0
    0.5076   -3.0342   -0.5107 O   0  0  0  0  0  0
   -1.6609   -4.9105   -0.1822 C   0  0  0  0  0  0
   -2.8409   -5.5872    0.5569 C   0  0  0  0  0  0
   -2.8491   -7.1241    0.4368 C   0  0  0  0  0  0
   -2.7337   -7.5951   -1.0219 C   0  0  0  0  0  0
   -1.4904   -7.0000   -1.7023 C   0  0  0  0  0  0
   -1.4572   -5.4612   -1.6189 C   0  0  0  0  0  0
   -4.2563    1.3137   -0.0973 H   0  0  0  0  0  0
    0.5230    2.7457    0.3029 H   0  0  0  0  0  0
   -1.3055    4.3988    0.3533 H   0  0  0  0  0  0
   -3.6434    3.7008    0.1565 H   0  0  0  0  0  0
   -3.0065   -1.2787   -0.2738 H   0  0  0  0  0  0
   -2.5936   -3.0352    0.0611 H   0  0  0  0  0  0
   -0.7785   -5.2389    0.3735 H   0  0  0  0  0  0
   -2.8331   -5.3094    1.6122 H   0  0  0  0  0  0
   -3.7781   -5.2164    0.1385 H   0  0  0  0  0  0
   -2.0209   -7.5359    1.0158 H   0  0  0  0  0  0
   -3.7593   -7.5252    0.8844 H   0  0  0  0  0  0
   -2.6921   -8.6843   -1.0592 H   0  0  0  0  0  0
   -3.6287   -7.3042   -1.5739 H   0  0  0  0  0  0
   -0.5927   -7.4053   -1.2325 H   0  0  0  0  0  0
   -1.4527   -7.3145   -2.7459 H   0  0  0  0  0  0
   -2.2507   -5.0731   -2.2595 H   0  0  0  0  0  0
   -0.5141   -5.1045   -2.0348 H   0  0  0  0  0  0
    1.5023   -0.1842    0.0798 C   0  0  0  0  0  0
    1.9747   -0.6534    1.3823 N   0  0  0  0  0  0
    1.6519    0.2243    2.5025 C   0  0  0  0  0  0
    2.6338   -0.1780    3.5945 C   0  0  0  0  0  0
    3.9129   -0.4097    2.8008 C   0  0  0  0  0  0
    3.4166   -0.8968    1.4286 C   0  0  1  0  0  0
    3.6651   -2.2048    1.3487 F   0  0  0  0  0  0
    3.9594   -0.4010    0.6213 H   0  0  0  0  0  0
    1.8810   -0.8632   -0.6850 H   0  0  0  0  0  0
    1.9383    0.7908   -0.1438 H   0  0  0  0  0  0
    1.7577    1.2755    2.2278 H   0  0  0  0  0  0
    0.6122    0.0718    2.7946 H   0  0  0  0  0  0
    2.7484    0.6022    4.3475 H   0  0  0  0  0  0
    2.2913   -1.0763    4.1111 H   0  0  0  0  0  0
    4.4522    0.5315    2.6832 H   0  0  0  0  0  0
    4.5865   -1.1116    3.2947 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 38 46  1  0  0  0
 38 47  1  0  0  0
 39 40  1  0  0  0
 39 48  1  0  0  0
 39 49  1  0  0  0
 40 41  1  0  0  0
 40 50  1  0  0  0
 40 51  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
M  END
> <s_m_entry_id>
7654

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34117.2915667168

> <r_psp_Prime_Solv_GB>
-5189.66772619509

> <r_psp_Prime_Coulomb>
-26484.1955549448

> <r_psp_Prime_vdW>
-4049.88660032562

> <r_psp_Prime_Covalent>
4431.05648203401

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.24795980223

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.097673495482

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.580020161783

> <r_psp_Prime_Bond_SGB>
49970.5827589011

> <r_psp_Prime_Angle_Covalent>
2227.98272323298

> <r_psp_Prime_Angle_SGB>
-21656.0237322116

> <r_psp_Prime_Torsion_Covalent>
1735.49373863924

> <r_psp_Prime_NB14_LJ>
4241.98269744711

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25550.350159688

> <r_psp_Prime_NB14_SGB>
-15618.8773166035

> <r_psp_Prime_NBShort_LJ>
-7877.19239422692

> <r_psp_Prime_NBShort_Lipo>
-2178.24795980223

> <r_psp_Prime_NBShort_Elec>
-53054.3439448119

> <r_psp_Prime_NBShort_SGB>
18017.2285524995

> <r_psp_Prime_NBLong_LJ>
-414.676903545813

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.79823017912

> <r_psp_Prime_NBLong_SGB>
-1162.88364932595

> <r_psp_Prime_Self_SGB>
-34739.6943394547

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
578

> <i_lp_mmshare_version>
53156

> <s_epik_input>
RltDQEBIXTFbQ0gyXVtDSDJdW0NIMl1OMVtDSDJdYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_epik_Ionization_Penalty>
  0.0319

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0319

> <r_epik_State_Penalty>
  0.0264

> <r_epik_Charging_Adjusted_Penalty>
0.0263988436926581

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
40.360112

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,193230464-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
680

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.11522395934281

> <r_i_glide_ligand_efficiency>
-0.324608958373713

> <r_i_glide_ligand_efficiency_sa>
-0.949162351249125

> <r_i_glide_ligand_efficiency_ln>
-1.92355127200179

> <r_i_glide_gscore>
-8.14162395934281

> <r_i_glide_evdw>
-38.4624710083008

> <r_i_glide_ecoul>
-0.626314222812653

> <r_i_glide_energy>
-39.0887852311134

> <r_i_glide_einternal>
3.11668968200684

> <r_i_glide_emodel>
-56.7179757496802

> <i_i_glide_confnum>
244

> <i_i_glide_posenum>
125

> <r_i_glide_eff_state_penalty>
0.0264

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
193230464

> <s_rge_R1_s_m_title>
193230464

> <s_rge_R1_s_m_entry_id>
16494

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.279

> <s_rge_R1_s_m_smiles>
[*]CN1CCCC1F

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
200

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
279

> <r_rge_R1_r_sd_MW>
103.138

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
3.24

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.8787

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CN1CCCC1F

> <i_rge_R1_i_sd_canvasUID>
224

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CN1CCCC1F

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
051ab827fec4eb8ade6710aa78414e536c808bb26b16a8949f75a7ca

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-35.4403218827065

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.28980805173705

> <r_psp_MMGBSA_dG_Bind_Covalent>
8.48702725321709

> <r_psp_MMGBSA_dG_Bind_Hbond>
-6.84123008340976e-005

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.8096079109118

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
23.9956505935843

> <r_psp_MMGBSA_dG_Bind_vdW>
-38.8235153544701

> <r_psp_Lig_Strain_Energy>
13.1243505213233

> <r_psp_Lig_Strain_Coulomb>
-0.966754191167034

> <r_psp_Lig_Strain_Covalent>
8.48722812133141

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.163144057109688

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.841092862373102

> <r_psp_Lig_Strain_vdW>
6.60811351064166

> <r_psp_Ligand_Energy>
13.3997958997154

> <r_psp_Ligand_Coulomb>
-21.9899329500827

> <r_psp_Ligand_Covalent>
32.162928959382

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.91371955384078

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-7.11159642608447

> <r_psp_Ligand_vdW>
12.2521158703413

> <r_psp_Complex_Energy>
-34117.2915667168

> <r_psp_Complex_Coulomb>
-26484.1955549448

> <r_psp_Complex_Covalent>
4431.05648203401

> <r_psp_Complex_Hbond>
-550.097673495482

> <r_psp_Complex_Lipo>
-2178.24795980223

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.66772619509

> <r_psp_Complex_vdW>
-4049.88660032562

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.5646724039834

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-2.32305386061125

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-6.84123006067239e-005

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.6464638537968

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
24.8367434559595

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-45.4316288651166

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.41761287530826

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.12641931296239

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.40041834694522

> <r_i_glide_lipo>
-4.87954009718549

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.0493798466465

> <r_i_glide_erotb>
0.804366668326105

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1714

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   343.443

> <r_qp_dipole>
     6.314

> <r_qp_SASA>
   653.795

> <r_qp_FOSA>
   412.488

> <r_qp_FISA>
    43.185

> <r_qp_PISA>
   164.830

> <r_qp_WPSA>
    33.292

> <r_qp_volume>
  1148.349

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0347127

> <r_qp_ACxDN^.5/SA>
   0.0097339

> <r_qp_glob>
   0.8111587

> <r_qp_QPpolrz>
    38.809

> <r_qp_QPlogPC16>
    10.585

> <r_qp_QPlogPoct>
    18.134

> <r_qp_QPlogPw>
     9.199

> <r_qp_QPlogPo/w>
     3.922

> <r_qp_QPlogS>
    -4.695

> <r_qp_CIQPlogS>
    -3.825

> <r_qp_QPlogHERG>
    -6.100

> <r_qp_QPPCaco>
   962.216

> <r_qp_QPlogBB>
     0.365

> <r_qp_QPPMDCK>
   798.957

> <r_qp_QPlogKp>
    -3.413

> <r_qp_IP(eV)>
     8.468

> <r_qp_EA(eV)>
     0.448

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.631

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
    33.292

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    52.907

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00267851311653283

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,193230464
                    3D
 Structure written by MMmdl.
 51 54  0  0  1  0            999 V2000
   -3.6424    1.8092   -0.2374 C   0  0  0  0  0  0
   -2.5108    0.9860   -0.2401 C   0  0  0  0  0  0
   -1.1894    1.4989   -0.3558 C   0  0  0  0  0  0
   -1.0208    2.8899   -0.4694 C   0  0  0  0  0  0
   -2.1443    3.7146   -0.4673 C   0  0  0  0  0  0
   -3.4255    3.1822   -0.3536 C   0  0  0  0  0  0
   -0.2781    0.3830   -0.3245 C   0  0  0  0  0  0
   -1.0626   -0.7716   -0.1863 C   0  0  0  0  0  0
   -2.3855   -0.3781   -0.1401 N   0  0  0  0  0  0
   -0.6395   -2.1579   -0.0846 C   0  0  0  0  0  0
   -1.6377   -3.0608    0.0143 N   0  0  0  0  0  0
    0.5515   -2.4705   -0.0749 O   0  0  0  0  0  0
   -1.4710   -4.5125    0.1143 C   0  0  0  0  0  0
   -2.7025   -5.2229    0.7261 C   0  0  0  0  0  0
   -2.5484   -6.7537    0.8200 C   0  0  0  0  0  0
   -2.1345   -7.3789   -0.5217 C   0  0  0  0  0  0
   -0.8486   -6.7338   -1.0631 C   0  0  0  0  0  0
   -0.9660   -5.2014   -1.1818 C   0  0  0  0  0  0
   -4.6419    1.4096   -0.1481 H   0  0  0  0  0  0
   -0.0334    3.3198   -0.5552 H   0  0  0  0  0  0
   -2.0190    4.7841   -0.5542 H   0  0  0  0  0  0
   -4.2739    3.8511   -0.3543 H   0  0  0  0  0  0
   -3.1366   -1.0449   -0.0388 H   0  0  0  0  0  0
   -2.5878   -2.7354   -0.0833 H   0  0  0  0  0  0
   -0.6804   -4.6766    0.8513 H   0  0  0  0  0  0
   -2.9156   -4.8214    1.7181 H   0  0  0  0  0  0
   -3.5756   -5.0126    0.1062 H   0  0  0  0  0  0
   -1.8004   -6.9954    1.5770 H   0  0  0  0  0  0
   -3.4818   -7.2001    1.1649 H   0  0  0  0  0  0
   -1.9896   -8.4533   -0.4026 H   0  0  0  0  0  0
   -2.9402   -7.2575   -1.2474 H   0  0  0  0  0  0
   -0.0158   -6.9804   -0.4025 H   0  0  0  0  0  0
   -0.5999   -7.1623   -2.0349 H   0  0  0  0  0  0
   -1.6627   -4.9794   -1.9917 H   0  0  0  0  0  0
    0.0012   -4.7942   -1.4790 H   0  0  0  0  0  0
    1.2357    0.5217   -0.4150 C   0  0  0  0  0  0
    1.8062    1.0752    0.8128 N   0  0  0  0  0  0
    1.6883    0.2106    1.9824 C   0  0  0  0  0  0
    2.7321    0.7439    2.9542 C   0  0  0  0  0  0
    3.8945    1.0701    2.0250 C   0  0  0  0  0  0
    3.2184    1.4374    0.6925 C   0  0  2  0  0  0
    3.3432    2.7544    0.5235 F   0  0  0  0  0  0
    3.7152    0.9413   -0.1435 H   0  0  0  0  0  0
    1.7353   -0.4147   -0.6612 H   0  0  0  0  0  0
    1.4674    1.2034   -1.2349 H   0  0  0  0  0  0
    0.6735    0.2700    2.3775 H   0  0  0  0  0  0
    1.8695   -0.8346    1.7245 H   0  0  0  0  0  0
    2.3572    1.6226    3.4822 H   0  0  0  0  0  0
    2.9999    0.0052    3.7104 H   0  0  0  0  0  0
    4.5313    1.8622    2.4224 H   0  0  0  0  0  0
    4.5204    0.1865    1.8889 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 38 46  1  0  0  0
 38 47  1  0  0  0
 39 40  1  0  0  0
 39 48  1  0  0  0
 39 49  1  0  0  0
 40 41  1  0  0  0
 40 50  1  0  0  0
 40 51  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
M  END
> <s_m_entry_id>
7661

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34119.3883507079

> <r_psp_Prime_Solv_GB>
-5190.14936093246

> <r_psp_Prime_Coulomb>
-26483.6622290025

> <r_psp_Prime_vdW>
-4047.28104449027

> <r_psp_Prime_Covalent>
4426.05737445666

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.9235977121

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.176959039683

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.230851364338

> <r_psp_Prime_Bond_SGB>
49972.2218574534

> <r_psp_Prime_Angle_Covalent>
2231.65003712143

> <r_psp_Prime_Angle_SGB>
-21657.2514240693

> <r_psp_Prime_Torsion_Covalent>
1727.17648597089

> <r_psp_Prime_NB14_LJ>
4241.07384508512

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25549.644391155

> <r_psp_Prime_NB14_SGB>
-15617.6880802287

> <r_psp_Prime_NBShort_LJ>
-7873.77980792641

> <r_psp_Prime_NBShort_Lipo>
-2177.9235977121

> <r_psp_Prime_NBShort_Elec>
-53051.6319607454

> <r_psp_Prime_NBShort_SGB>
18019.1804303336

> <r_psp_Prime_NBLong_LJ>
-414.575081648979

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.325340588

> <r_psp_Prime_NBLong_SGB>
-1165.32083229643

> <r_psp_Prime_Self_SGB>
-34741.291312125

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
585

> <i_lp_mmshare_version>
53156

> <s_epik_input>
RltDQEhdMVtDSDJdW0NIMl1bQ0gyXU4xW0NIMl1jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_epik_Ionization_Penalty>
  0.0319

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0319

> <r_epik_State_Penalty>
  0.0264

> <r_epik_Charging_Adjusted_Penalty>
0.0263988436926581

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
39.291673

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,193230464-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
681

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-7.70962554287548

> <r_i_glide_ligand_efficiency>
-0.308385021715019

> <r_i_glide_ligand_efficiency_sa>
-0.901723272726365

> <r_i_glide_ligand_efficiency_ln>
-1.82741229249532

> <r_i_glide_gscore>
-7.73602554287548

> <r_i_glide_evdw>
-33.8057289123535

> <r_i_glide_ecoul>
-0.536189019680023

> <r_i_glide_energy>
-34.3419179320335

> <r_i_glide_einternal>
1.87206065654755

> <r_i_glide_emodel>
-48.0440443848007

> <i_i_glide_confnum>
123

> <i_i_glide_posenum>
345

> <r_i_glide_eff_state_penalty>
0.0264

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
193230464

> <s_rge_R1_s_m_title>
193230464

> <s_rge_R1_s_m_entry_id>
16494

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.279

> <s_rge_R1_s_m_smiles>
[*]CN1CCCC1F

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
200

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
279

> <r_rge_R1_r_sd_MW>
103.138

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
3.24

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.8787

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CN1CCCC1F

> <i_rge_R1_i_sd_canvasUID>
224

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CN1CCCC1F

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
cb04d22f4030c6ce88d672f77cf5fc5565da515e9140328c76228fd0

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-35.8771722115707

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-2.7051219734858

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.06686987847479

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0793539565015635

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.4940682534366

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
24.617662244661

> <r_psp_MMGBSA_dG_Bind_vdW>
-36.2831601511912

> <r_psp_Lig_Strain_Energy>
9.88673690250192

> <r_psp_Lig_Strain_Coulomb>
0.630869958836069

> <r_psp_Lig_Strain_Covalent>
4.06707074658777

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.152430879131492

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.322054471651441

> <r_psp_Lig_Strain_vdW>
5.66328154786104

> <r_psp_Ligand_Energy>
11.7398622375019

> <r_psp_Ligand_Coulomb>
-22.0412930859705

> <r_psp_Ligand_Covalent>
31.5839787567737

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.90489712118308

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-8.21524281453145

> <r_psp_Ligand_vdW>
12.3173165024132

> <r_psp_Complex_Energy>
-34119.3883507079

> <r_psp_Complex_Coulomb>
-26483.6622290025

> <r_psp_Complex_Covalent>
4426.05737445666

> <r_psp_Complex_Hbond>
-550.176959039683

> <r_psp_Complex_Lipo>
-2177.9235977121

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.14936093246

> <r_psp_Complex_vdW>
-4047.28104449027

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-45.7639091140227

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.33599193236296

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0793539565013361

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.3416373743003

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
24.9397167163143

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-41.9464416990568

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.43508688846283

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.15263033269424

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.50396496623399

> <r_i_glide_lipo>
-4.75230828745854

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.01736912517337

> <r_i_glide_erotb>
0.804366668326105

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2125

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   343.443

> <r_qp_dipole>
     6.898

> <r_qp_SASA>
   655.253

> <r_qp_FOSA>
   411.693

> <r_qp_FISA>
    42.318

> <r_qp_PISA>
   167.274

> <r_qp_WPSA>
    33.967

> <r_qp_volume>
  1149.288

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0413982

> <r_qp_ACxDN^.5/SA>
   0.0097122

> <r_qp_glob>
   0.8097961

> <r_qp_QPpolrz>
    38.870

> <r_qp_QPlogPC16>
    10.601

> <r_qp_QPlogPoct>
    18.244

> <r_qp_QPlogPw>
     9.213

> <r_qp_QPlogPo/w>
     3.938

> <r_qp_QPlogS>
    -4.723

> <r_qp_CIQPlogS>
    -3.825

> <r_qp_QPlogHERG>
    -6.134

> <r_qp_QPPCaco>
   980.609

> <r_qp_QPlogBB>
     0.374

> <r_qp_QPPMDCK>
   822.454

> <r_qp_QPlogKp>
    -3.389

> <r_qp_IP(eV)>
     8.412

> <r_qp_EA(eV)>
     0.454

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.632

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
    33.967

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    51.790

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0026551635863101

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,193255295
                    3D
 Structure written by MMmdl.
 51 54  0  0  1  0            999 V2000
   -3.0912    1.9448    0.2165 C   0  0  0  0  0  0
   -2.0678    0.9910    0.1874 C   0  0  0  0  0  0
   -2.3205   -0.4006    0.0225 C   0  0  0  0  0  0
   -3.6545   -0.8245   -0.1157 C   0  0  0  0  0  0
   -4.6765    0.1227   -0.0905 C   0  0  0  0  0  0
   -4.3971    1.4766    0.0723 C   0  0  0  0  0  0
   -1.0486   -1.0818    0.0540 C   0  0  0  0  0  0
   -0.0658   -0.0866    0.1795 C   0  0  0  0  0  0
   -0.7051    1.1264    0.3046 N   0  0  0  0  0  0
    1.3727   -0.1908    0.3114 C   0  0  0  0  0  0
    1.9021   -1.3185   -0.1987 N   0  0  0  0  0  0
    2.0408    0.7113    0.8214 O   0  0  0  0  0  0
    3.3177   -1.6867   -0.1955 C   0  0  0  0  0  0
    3.8975   -2.0317    1.2018 C   0  0  0  0  0  0
    5.3750   -2.4699    1.1660 C   0  0  0  0  0  0
    5.6299   -3.5847    0.1388 C   0  0  0  0  0  0
    5.1457   -3.1734   -1.2607 C   0  0  0  0  0  0
    3.6630   -2.7532   -1.2625 C   0  0  0  0  0  0
   -2.8889    2.9982    0.3437 H   0  0  0  0  0  0
   -3.8909   -1.8708   -0.2397 H   0  0  0  0  0  0
   -5.7023   -0.1984   -0.1972 H   0  0  0  0  0  0
   -5.2139    2.1834    0.0881 H   0  0  0  0  0  0
   -0.1909    1.9842    0.4451 H   0  0  0  0  0  0
    1.2631   -2.0299   -0.5237 H   0  0  0  0  0  0
    3.8629   -0.7975   -0.5223 H   0  0  0  0  0  0
    3.7954   -1.1819    1.8777 H   0  0  0  0  0  0
    3.3149   -2.8480    1.6316 H   0  0  0  0  0  0
    5.9994   -1.6082    0.9255 H   0  0  0  0  0  0
    5.6862   -2.8011    2.1574 H   0  0  0  0  0  0
    6.6929   -3.8262    0.1082 H   0  0  0  0  0  0
    5.1179   -4.4960    0.4514 H   0  0  0  0  0  0
    5.7559   -2.3460   -1.6265 H   0  0  0  0  0  0
    5.2984   -3.9944   -1.9619 H   0  0  0  0  0  0
    3.0652   -3.6462   -1.0737 H   0  0  0  0  0  0
    3.3901   -2.3949   -2.2563 H   0  0  0  0  0  0
   -0.5745   -2.4115   -2.3398 F   0  0  0  0  0  0
   -1.0605   -3.1192   -1.3163 C   0  0  1  0  0  0
   -0.3550   -4.4939   -1.3588 C   0  0  0  0  0  0
   -0.7862   -5.3933   -0.1937 C   0  0  0  0  0  0
   -0.6165   -4.6424    1.1321 C   0  0  0  0  0  0
   -1.2961   -3.2581    1.1047 C   0  0  0  0  0  0
   -0.8565   -2.4314   -0.0292 N   0  0  0  0  0  0
   -2.1315   -3.2471   -1.4810 H   0  0  0  0  0  0
   -0.5650   -4.9928   -2.3057 H   0  0  0  0  0  0
    0.7265   -4.3520   -1.3232 H   0  0  0  0  0  0
   -1.8300   -5.6844   -0.3212 H   0  0  0  0  0  0
   -0.2038   -6.3153   -0.1868 H   0  0  0  0  0  0
   -1.0475   -5.2360    1.9391 H   0  0  0  0  0  0
    0.4374   -4.5309    1.3923 H   0  0  0  0  0  0
   -2.3823   -3.3576    1.0814 H   0  0  0  0  0  0
   -1.0476   -2.7378    2.0313 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 37 43  1  0  0  0
 38 39  1  0  0  0
 38 44  1  0  0  0
 38 45  1  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
M  END
> <s_m_entry_id>
7656

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34110.9120736515

> <r_psp_Prime_Solv_GB>
-5187.82221387338

> <r_psp_Prime_Coulomb>
-26470.7008438578

> <r_psp_Prime_vdW>
-4049.84960177892

> <r_psp_Prime_Covalent>
4420.74694296918

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.9315980346

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.102225088403

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.304090083781

> <r_psp_Prime_Bond_SGB>
49966.0974549279

> <r_psp_Prime_Angle_Covalent>
2225.83626509909

> <r_psp_Prime_Angle_SGB>
-21650.7052989161

> <r_psp_Prime_Torsion_Covalent>
1726.60658778631

> <r_psp_Prime_NB14_LJ>
4242.96420055963

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25560.7693746294

> <r_psp_Prime_NB14_SGB>
-15621.2634022607

> <r_psp_Prime_NBShort_LJ>
-7878.0721039566

> <r_psp_Prime_NBShort_Lipo>
-2176.9315980346

> <r_psp_Prime_NBShort_Elec>
-53048.2929513328

> <r_psp_Prime_NBShort_SGB>
18019.4332941613

> <r_psp_Prime_NBLong_LJ>
-414.741698381953

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.82273284558

> <r_psp_Prime_NBLong_SGB>
-1163.82504404321

> <r_psp_Prime_Self_SGB>
-34737.5592177425

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
580

> <i_lp_mmshare_version>
53156

> <s_epik_input>
RltDQEhdMVtDSDJdW0NIMl1bQ0gyXVtDSDJdTjFjKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
33.171774

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,193255295-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
703

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.92878794051669

> <r_i_glide_ligand_efficiency>
-0.357151517620668

> <r_i_glide_ligand_efficiency_sa>
-1.04431737163197

> <r_i_glide_ligand_efficiency_ln>
-2.11639031608512

> <r_i_glide_gscore>
-8.92878794051669

> <r_i_glide_evdw>
-41.0218544006348

> <r_i_glide_ecoul>
-1.23436057567596

> <r_i_glide_energy>
-42.2562149763107

> <r_i_glide_einternal>
1.69198501110077

> <r_i_glide_emodel>
-62.882878652789

> <i_i_glide_confnum>
149

> <i_i_glide_posenum>
176

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
193255295

> <s_rge_R1_s_m_title>
193255295

> <s_rge_R1_s_m_entry_id>
16500

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.287

> <s_rge_R1_s_m_smiles>
[*]N1CCCCC1F

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
204

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
287

> <r_rge_R1_r_sd_MW>
103.138

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
12.03

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.799

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
FC1CCCCN1

> <i_rge_R1_i_sd_canvasUID>
232

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
FC1CCCCN1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
92cf3c7943ea3800ad492c78c5196bd58478a31aa5dcdcc36faecebd

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-39.8460707340128

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.44724308365403

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.10581187226762

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00462000522202288

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.782276668132

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
25.9572027253962

> <r_psp_MMGBSA_dG_Bind_vdW>
-40.6749455745885

> <r_psp_Lig_Strain_Energy>
11.7151957049721

> <r_psp_Lig_Strain_Coulomb>
1.0826434800426

> <r_psp_Lig_Strain_Covalent>
5.10601274038013

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0694349761025612

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.0149577254180144

> <r_psp_Lig_Strain_vdW>
5.58101673523387

> <r_psp_Ligand_Energy>
24.1850378163091

> <r_psp_Ligand_Coulomb>
-6.33778683116821

> <r_psp_Ligand_Covalent>
25.2346052755034

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.62468902899194

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-7.22763623618987

> <r_psp_Ligand_vdW>
14.1405446371557

> <r_psp_Complex_Energy>
-34110.9120736515

> <r_psp_Complex_Coulomb>
-26470.7008438578

> <r_psp_Complex_Covalent>
4420.74694296918

> <r_psp_Complex_Hbond>
-550.102225088403

> <r_psp_Complex_Lipo>
-2176.9315980346

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.82221387338

> <r_psp_Complex_vdW>
-4049.84960177892

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-51.5612664389337

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.52988656373782

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00462000522179551

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.7128416920241

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
25.9422449999802

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.2559623098273

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.59384282936051

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.39076424404077

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.44471285434374

> <r_i_glide_lipo>
-4.92223570843381

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.41379876036063

> <r_i_glide_erotb>
0.643493334660884

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
389

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   343.443

> <r_qp_dipole>
     4.023

> <r_qp_SASA>
   606.622

> <r_qp_FOSA>
   360.063

> <r_qp_FISA>
    60.293

> <r_qp_PISA>
   160.298

> <r_qp_WPSA>
    25.968

> <r_qp_volume>
  1108.127

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0146068

> <r_qp_ACxDN^.5/SA>
   0.0081595

> <r_qp_glob>
   0.8537027

> <r_qp_QPpolrz>
    38.440

> <r_qp_QPlogPC16>
    10.377

> <r_qp_QPlogPoct>
    17.445

> <r_qp_QPlogPw>
     8.624

> <r_qp_QPlogPo/w>
     3.925

> <r_qp_QPlogS>
    -4.461

> <r_qp_CIQPlogS>
    -4.182

> <r_qp_QPlogHERG>
    -5.390

> <r_qp_QPPCaco>
   662.286

> <r_qp_QPlogBB>
     0.354

> <r_qp_QPPMDCK>
   486.469

> <r_qp_QPlogKp>
    -3.937

> <r_qp_IP(eV)>
     8.448

> <r_qp_EA(eV)>
     0.486

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.798

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
    25.968

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    51.066

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
11

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00137612461384343

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,193255295
                    3D
 Structure written by MMmdl.
 51 54  0  0  1  0            999 V2000
   -3.0908    1.9448   -0.2172 C   0  0  0  0  0  0
   -2.0675    0.9909   -0.1884 C   0  0  0  0  0  0
   -2.3202   -0.4007   -0.0229 C   0  0  0  0  0  0
   -3.6543   -0.8243    0.1162 C   0  0  0  0  0  0
   -4.6761    0.1230    0.0912 C   0  0  0  0  0  0
   -4.3966    1.4768   -0.0722 C   0  0  0  0  0  0
   -1.0485   -1.0822   -0.0546 C   0  0  0  0  0  0
   -0.0656   -0.0871   -0.1808 C   0  0  0  0  0  0
   -0.7047    1.1260   -0.3064 N   0  0  0  0  0  0
    1.3729   -0.1915   -0.3125 C   0  0  0  0  0  0
    1.9021   -1.3195    0.1971 N   0  0  0  0  0  0
    2.0414    0.7108   -0.8216 O   0  0  0  0  0  0
    3.3179   -1.6867    0.1952 C   0  0  0  0  0  0
    3.6621   -2.7551    1.2609 C   0  0  0  0  0  0
    5.1450   -3.1747    1.2608 C   0  0  0  0  0  0
    5.6316   -3.5830   -0.1388 C   0  0  0  0  0  0
    5.3778   -2.4662   -1.1643 C   0  0  0  0  0  0
    3.9000   -2.0289   -1.2018 C   0  0  0  0  0  0
   -2.8884    2.9981   -0.3450 H   0  0  0  0  0  0
   -3.8905   -1.8705    0.2410 H   0  0  0  0  0  0
   -5.7019   -0.1981    0.1990 H   0  0  0  0  0  0
   -5.2135    2.1835   -0.0879 H   0  0  0  0  0  0
   -0.1901    1.9835   -0.4480 H   0  0  0  0  0  0
    1.2632   -2.0322    0.5195 H   0  0  0  0  0  0
    3.8622   -0.7978    0.5249 H   0  0  0  0  0  0
    3.3873   -2.3990    2.2549 H   0  0  0  0  0  0
    3.0652   -3.6481    1.0691 H   0  0  0  0  0  0
    5.7545   -2.3483    1.6297 H   0  0  0  0  0  0
    5.2966   -3.9973    1.9606 H   0  0  0  0  0  0
    6.6946   -3.8243   -0.1072 H   0  0  0  0  0  0
    5.1202   -4.4938   -0.4539 H   0  0  0  0  0  0
    6.0009   -1.6044   -0.9203 H   0  0  0  0  0  0
    5.6911   -2.7947   -2.1560 H   0  0  0  0  0  0
    3.3183   -2.8448   -1.6344 H   0  0  0  0  0  0
    3.7987   -1.1778   -1.8764 H   0  0  0  0  0  0
   -0.5734   -2.4110    2.3395 F   0  0  0  0  0  0
   -1.0601   -3.1189    1.3166 C   0  0  2  0  0  0
   -0.3550   -4.4939    1.3591 C   0  0  0  0  0  0
   -0.7879   -5.3940    0.1952 C   0  0  0  0  0  0
   -0.6193   -4.6440   -1.1312 C   0  0  0  0  0  0
   -1.2975   -3.2590   -1.1040 C   0  0  0  0  0  0
   -0.8566   -2.4318    0.0290 N   0  0  0  0  0  0
   -2.1311   -3.2465    1.4822 H   0  0  0  0  0  0
    0.7264   -4.3523    1.3220 H   0  0  0  0  0  0
   -0.5635   -4.9921    2.3066 H   0  0  0  0  0  0
   -0.2057   -6.3162    0.1885 H   0  0  0  0  0  0
   -1.8318   -5.6847    0.3240 H   0  0  0  0  0  0
    0.4344   -4.5340   -1.3929 H   0  0  0  0  0  0
   -1.0519   -5.2377   -1.9373 H   0  0  0  0  0  0
   -1.0490   -2.7395   -2.0311 H   0  0  0  0  0  0
   -2.3838   -3.3577   -1.0800 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 37 43  1  0  0  0
 38 39  1  0  0  0
 38 44  1  0  0  0
 38 45  1  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
M  END
> <s_m_entry_id>
7652

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34114.5678293115

> <r_psp_Prime_Solv_GB>
-5189.37488197587

> <r_psp_Prime_Coulomb>
-26469.1394476509

> <r_psp_Prime_vdW>
-4051.52677967482

> <r_psp_Prime_Covalent>
4418.97500688861

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.15031012103

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.098882789854

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.606491122114

> <r_psp_Prime_Bond_SGB>
49967.2023903874

> <r_psp_Prime_Angle_Covalent>
2223.83057049791

> <r_psp_Prime_Angle_SGB>
-21650.1041654647

> <r_psp_Prime_Torsion_Covalent>
1727.53794526858

> <r_psp_Prime_NB14_LJ>
4243.76173682007

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25563.2697031449

> <r_psp_Prime_NB14_SGB>
-15624.149785442

> <r_psp_Prime_NBShort_LJ>
-7880.31019581383

> <r_psp_Prime_NBShort_Lipo>
-2177.15031012103

> <r_psp_Prime_NBShort_Elec>
-53049.6176216158

> <r_psp_Prime_NBShort_SGB>
18019.7802676689

> <r_psp_Prime_NBLong_LJ>
-414.978320681067

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.20847082002

> <r_psp_Prime_NBLong_SGB>
-1163.30840354413

> <r_psp_Prime_Self_SGB>
-34738.7951855814

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
576

> <i_lp_mmshare_version>
53156

> <s_epik_input>
RltDQEBIXTFbQ0gyXVtDSDJdW0NIMl1bQ0gyXU4xYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
33.172415

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,193255295-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
702

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-9.35520357919455

> <r_i_glide_ligand_efficiency>
-0.374208143167782

> <r_i_glide_ligand_efficiency_sa>
-1.09419124723227

> <r_i_glide_ligand_efficiency_ln>
-2.21746360109729

> <r_i_glide_gscore>
-9.35520357919455

> <r_i_glide_evdw>
-41.3629302978516

> <r_i_glide_ecoul>
-1.08839571475983

> <r_i_glide_energy>
-42.4513260126114

> <r_i_glide_einternal>
2.29580903053284

> <r_i_glide_emodel>
-63.8732663873102

> <i_i_glide_confnum>
66

> <i_i_glide_posenum>
177

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
193255295

> <s_rge_R1_s_m_title>
193255295

> <s_rge_R1_s_m_entry_id>
16500

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.287

> <s_rge_R1_s_m_smiles>
[*]N1CCCCC1F

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
204

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
287

> <r_rge_R1_r_sd_MW>
103.138

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
12.03

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.799

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
FC1CCCCN1

> <i_rge_R1_i_sd_canvasUID>
232

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
FC1CCCCN1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
1ded9c8567394ff82091e516ff42d56e857ffa891645c5094b7ed43b

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-43.3322576991923

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.40929964418319

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.6166421687285

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00127770667268123

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.8685483585787

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
25.293073797422

> <r_psp_MMGBSA_dG_Bind_vdW>
-41.9628479558087

> <r_psp_Lig_Strain_Energy>
8.26420493055343

> <r_psp_Lig_Strain_Coulomb>
-0.980408822869283

> <r_psp_Lig_Strain_Covalent>
4.61684303684209

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0834233553698307

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.48302663290815

> <r_psp_Lig_Strain_vdW>
5.02737399411894

> <r_psp_Ligand_Energy>
24.0154691215355

> <r_psp_Ligand_Coulomb>
-3.81433406372888

> <r_psp_Ligand_Covalent>
23.9518388984687

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.75712942497509

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-8.11617541070544

> <r_psp_Ligand_vdW>
13.7512691224763

> <r_psp_Complex_Energy>
-34114.5678293115

> <r_psp_Complex_Coulomb>
-26469.1394476509

> <r_psp_Complex_Covalent>
4418.97500688861

> <r_psp_Complex_Hbond>
-550.098882789854

> <r_psp_Complex_Lipo>
-2177.15031012103

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.37488197587

> <r_psp_Complex_vdW>
-4051.52677967482

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-51.5964626296918

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.42889082135298

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00127770667245386

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.9519717139433

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
25.776100430332

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.9902219499318

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.73329030796769

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.59993546195154

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.2710436376842

> <r_i_glide_lipo>
-5.01081956913741

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.75647147261147

> <r_i_glide_erotb>
0.643493334660884

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
95

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   343.443

> <r_qp_dipole>
     4.026

> <r_qp_SASA>
   605.918

> <r_qp_FOSA>
   359.395

> <r_qp_FISA>
    60.274

> <r_qp_PISA>
   160.294

> <r_qp_WPSA>
    25.956

> <r_qp_volume>
  1107.646

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0146309

> <r_qp_ACxDN^.5/SA>
   0.0081690

> <r_qp_glob>
   0.8544469

> <r_qp_QPpolrz>
    38.421

> <r_qp_QPlogPC16>
    10.374

> <r_qp_QPlogPoct>
    17.441

> <r_qp_QPlogPw>
     8.622

> <r_qp_QPlogPo/w>
     3.922

> <r_qp_QPlogS>
    -4.448

> <r_qp_CIQPlogS>
    -4.182

> <r_qp_QPlogHERG>
    -5.378

> <r_qp_QPPCaco>
   662.560

> <r_qp_QPlogBB>
     0.355

> <r_qp_QPPMDCK>
   486.611

> <r_qp_QPlogKp>
    -3.936

> <r_qp_IP(eV)>
     8.448

> <r_qp_EA(eV)>
     0.487

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.797

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
    25.956

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    51.068

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
11

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00141721797702306

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,194351444
                    3D
 Structure written by MMmdl.
 44 46  0  0  1  0            999 V2000
   -3.3668    1.6491   -0.0000 C   0  0  0  0  0  0
   -2.2732    0.7761    0.0000 C   0  0  0  0  0  0
   -0.9205    1.2293    0.0000 C   0  0  0  0  0  0
   -0.6952    2.6209    0.0000 C   0  0  0  0  0  0
   -1.7818    3.4931    0.0000 C   0  0  0  0  0  0
   -3.0875    3.0144   -0.0000 C   0  0  0  0  0  0
   -0.0807    0.0477    0.0000 C   0  0  0  0  0  0
   -0.9307   -1.0647    0.0000 C   0  0  0  0  0  0
   -2.2286   -0.5974    0.0000 N   0  0  0  0  0  0
   -0.5841   -2.4767    0.0000 C   0  0  0  0  0  0
   -1.6318   -3.3268   -0.0000 N   0  0  0  0  0  0
    0.5911   -2.8470    0.0000 O   0  0  0  0  0  0
   -1.5630   -4.7903   -0.0000 C   0  0  0  0  0  0
   -2.1650   -5.4162    1.2827 C   0  0  0  0  0  0
   -2.1888   -6.9575    1.2688 C   0  0  0  0  0  0
   -2.8517   -7.5174   -0.0000 C   0  0  0  0  0  0
   -2.1888   -6.9575   -1.2688 C   0  0  0  0  0  0
   -2.1650   -5.4162   -1.2826 C   0  0  0  0  0  0
   -4.3857    1.2905   -0.0000 H   0  0  0  0  0  0
    0.3020    3.0308    0.0000 H   0  0  0  0  0  0
   -1.6077    4.5593    0.0000 H   0  0  0  0  0  0
   -3.9056    3.7199   -0.0000 H   0  0  0  0  0  0
   -3.0199   -1.2240    0.0000 H   0  0  0  0  0  0
   -2.5618   -2.9355   -0.0000 H   0  0  0  0  0  0
   -0.5147   -5.0997   -0.0000 H   0  0  0  0  0  0
   -1.6116   -5.0750    2.1590 H   0  0  0  0  0  0
   -3.1910   -5.0645    1.4035 H   0  0  0  0  0  0
   -1.1673   -7.3345    1.3395 H   0  0  0  0  0  0
   -2.7095   -7.3274    2.1530 H   0  0  0  0  0  0
   -2.7947   -8.6067   -0.0000 H   0  0  0  0  0  0
   -3.9136   -7.2668   -0.0000 H   0  0  0  0  0  0
   -1.1673   -7.3345   -1.3395 H   0  0  0  0  0  0
   -2.7095   -7.3274   -2.1530 H   0  0  0  0  0  0
   -3.1910   -5.0645   -1.4035 H   0  0  0  0  0  0
   -1.6116   -5.0750   -2.1590 H   0  0  0  0  0  0
    4.4776    1.8455    0.0000 F   0  0  0  0  0  0
    3.6901    0.7706   -0.0000 C   0  0  0  0  0  0
    3.9982    0.0450    1.0758 F   0  0  0  0  0  0
    3.9982    0.0450   -1.0758 F   0  0  0  0  0  0
    2.2083    1.1828    0.0000 C   0  0  0  0  0  0
    1.2975    0.0479    0.0000 N   0  0  0  0  0  0
    2.0097    1.7936    0.8813 H   0  0  0  0  0  0
    2.0097    1.7936   -0.8813 H   0  0  0  0  0  0
    1.7901   -0.8348    0.0000 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 41 44  1  0  0  0
M  END
> <s_m_entry_id>
7845

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34093.9379520443

> <r_psp_Prime_Solv_GB>
-5189.40000256596

> <r_psp_Prime_Coulomb>
-26447.2494887375

> <r_psp_Prime_vdW>
-4057.04474614898

> <r_psp_Prime_Covalent>
4416.71315754989

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2170.55645424317

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.147883910981

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.152529615268

> <r_psp_Prime_Bond_SGB>
49971.9424632037

> <r_psp_Prime_Angle_Covalent>
2221.57393158976

> <r_psp_Prime_Angle_SGB>
-21648.2950780958

> <r_psp_Prime_Torsion_Covalent>
1727.98669634486

> <r_psp_Prime_NB14_LJ>
4237.61352572491

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25582.9625582345

> <r_psp_Prime_NB14_SGB>
-15626.9803747425

> <r_psp_Prime_NBShort_LJ>
-7880.25158156076

> <r_psp_Prime_NBShort_Lipo>
-2170.55645424317

> <r_psp_Prime_NBShort_Elec>
-53048.6635835187

> <r_psp_Prime_NBShort_SGB>
18021.2849310476

> <r_psp_Prime_NBLong_LJ>
-414.406690313123

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.45153654666

> <r_psp_Prime_NBLong_SGB>
-1165.52056014765

> <r_psp_Prime_Self_SGB>
-34741.8313838313

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
769

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtOSF1bQ0gyXUMoRikoRilGKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
38.451765

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,194351444-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2298

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.89805789230864

> <r_i_glide_ligand_efficiency>
-0.370752412179526

> <r_i_glide_ligand_efficiency_sa>
-1.06943501317981

> <r_i_glide_ligand_efficiency_ln>
-2.12971355890061

> <r_i_glide_gscore>
-8.89805789230864

> <r_i_glide_evdw>
-44.7685546875

> <r_i_glide_ecoul>
-1.43132591247559

> <r_i_glide_energy>
-46.1998805999756

> <r_i_glide_einternal>
4.82815361022949

> <r_i_glide_emodel>
-67.5421195725847

> <i_i_glide_confnum>
41

> <i_i_glide_posenum>
59

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
194351444

> <s_rge_R1_s_m_title>
194351444

> <s_rge_R1_s_m_entry_id>
17879

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.949

> <s_rge_R1_s_m_smiles>
[*]NCC(F)(F)F

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
784

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
949

> <r_rge_R1_r_sd_MW>
99.0551

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.02

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.3598

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
FC(F)(F)CN

> <i_rge_R1_i_sd_canvasUID>
890

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
FC(F)(F)CN

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
d2495683fc55cd0b25595c8be35c345480e294571f3d4fc04e48e34c

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-43.4221585378255

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.38315928330121

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.12743213810336

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0502788277998434

> <r_psp_MMGBSA_dG_Bind_Lipo>
-19.0371924106794

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
25.9236206052228

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.0025807592742

> <r_psp_Lig_Strain_Energy>
2.20808070390228

> <r_psp_Lig_Strain_Coulomb>
-0.208582257314095

> <r_psp_Lig_Strain_Covalent>
1.12763300621506

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.00800628940616821

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.0845815136274979

> <r_psp_Lig_Strain_vdW>
1.38161775803495

> <r_psp_Ligand_Energy>
44.7352472273585

> <r_psp_Ligand_Coulomb>
17.0494844887991

> <r_psp_Ligand_Covalent>
25.1791995903757

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-0.994629495014322

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-8.77184280858781

> <r_psp_Ligand_vdW>
12.2730354517859

> <r_psp_Complex_Energy>
-34093.9379520443

> <r_psp_Complex_Coulomb>
-26447.2494887375

> <r_psp_Complex_Covalent>
4416.71315754989

> <r_psp_Complex_Hbond>
-550.147883910981

> <r_psp_Complex_Lipo>
-2170.55645424317

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.40000256596

> <r_psp_Complex_vdW>
-4057.04474614898

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-45.6302392416765

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.17457702602769

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.050278827799616

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-19.0291861212681

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
26.0082021188518

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-47.384198517314

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.80925660574273

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.71388490861409

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.392915051123

> <r_i_glide_lipo>
-4.25796104123564

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-3.00857950884963

> <r_i_glide_erotb>
0.821609279022966

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
436

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   339.360

> <r_qp_dipole>
     6.873

> <r_qp_SASA>
   627.615

> <r_qp_FOSA>
   269.626

> <r_qp_FISA>
    61.063

> <r_qp_PISA>
   174.074

> <r_qp_WPSA>
   122.852

> <r_qp_volume>
  1065.977

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0443106

> <r_qp_ACxDN^.5/SA>
   0.0056333

> <r_qp_glob>
   0.8040886

> <r_qp_QPpolrz>
    35.600

> <r_qp_QPlogPC16>
     9.388

> <r_qp_QPlogPoct>
    16.563

> <r_qp_QPlogPw>
     7.381

> <r_qp_QPlogPo/w>
     4.405

> <r_qp_QPlogS>
    -5.226

> <r_qp_CIQPlogS>
    -4.426

> <r_qp_QPlogHERG>
    -6.258

> <r_qp_QPPCaco>
   651.239

> <r_qp_QPlogBB>
     0.393

> <r_qp_QPPMDCK>
  1621.394

> <r_qp_QPlogKp>
    -3.710

> <r_qp_IP(eV)>
     7.681

> <r_qp_EA(eV)>
     0.416

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.749

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
   122.852

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    60.338

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.000392830464717247

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,194444379
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.3604    1.4068    0.0198 C   0  0  0  0  0  0
   -2.2254    0.5891   -0.0168 C   0  0  0  0  0  0
   -0.9052    1.1180   -0.0990 C   0  0  0  0  0  0
   -0.7413    2.5138   -0.1270 C   0  0  0  0  0  0
   -1.8700    3.3301   -0.0887 C   0  0  0  0  0  0
   -3.1493    2.7852   -0.0195 C   0  0  0  0  0  0
   -0.0061   -0.0072   -0.1367 C   0  0  0  0  0  0
   -0.7753   -1.1676   -0.0238 C   0  0  0  0  0  0
   -2.0974   -0.7822    0.0176 N   0  0  0  0  0  0
   -0.3822   -2.5590   -0.0181 C   0  0  0  0  0  0
    0.9464   -2.7679    0.0454 N   0  0  0  0  0  0
   -1.2180   -3.4647   -0.0577 O   0  0  0  0  0  0
    1.6185   -4.0675    0.0334 C   0  0  0  0  0  0
    1.5220   -4.8415   -1.3089 C   0  0  0  0  0  0
    2.2910   -6.1773   -1.3097 C   0  0  0  0  0  0
    3.7440   -6.0145   -0.8353 C   0  0  0  0  0  0
    3.8049   -5.3507    0.5496 C   0  0  0  0  0  0
    3.0648   -3.9992    0.5808 C   0  0  0  0  0  0
   -4.3586    0.9986    0.0791 H   0  0  0  0  0  0
    0.2437    2.9535   -0.1825 H   0  0  0  0  0  0
   -1.7504    4.4035   -0.1142 H   0  0  0  0  0  0
   -4.0013    3.4488    0.0077 H   0  0  0  0  0  0
   -2.8445   -1.4594    0.0756 H   0  0  0  0  0  0
    1.5504   -1.9592    0.0022 H   0  0  0  0  0  0
    1.0882   -4.6894    0.7593 H   0  0  0  0  0  0
    0.4794   -5.0328   -1.5661 H   0  0  0  0  0  0
    1.9333   -4.2178   -2.1044 H   0  0  0  0  0  0
    1.7777   -6.8885   -0.6608 H   0  0  0  0  0  0
    2.2734   -6.6134   -2.3092 H   0  0  0  0  0  0
    4.2363   -6.9871   -0.8033 H   0  0  0  0  0  0
    4.3006   -5.4131   -1.5558 H   0  0  0  0  0  0
    3.3656   -6.0204    1.2907 H   0  0  0  0  0  0
    4.8445   -5.2101    0.8479 H   0  0  0  0  0  0
    3.6365   -3.2933   -0.0243 H   0  0  0  0  0  0
    3.0643   -3.6126    1.6011 H   0  0  0  0  0  0
    2.6558    2.5551   -4.3980 C   0  0  0  0  0  0
    2.6197    1.8347   -3.0718 C   0  0  0  0  0  0
    1.4955    1.3407   -2.3966 C   0  0  0  0  0  0
    1.9535    0.7070   -1.2517 C   0  0  0  0  0  0
    1.3624    0.0425   -0.2096 O   0  0  0  0  0  0
    3.3032    0.7297   -1.1969 O   0  0  0  0  0  0
    3.7023    1.3968   -2.3103 C   0  0  0  0  0  0
    1.7999    2.2974   -5.0225 H   0  0  0  0  0  0
    3.5411    2.2871   -4.9752 H   0  0  0  0  0  0
    2.6636    3.6379   -4.2721 H   0  0  0  0  0  0
    0.4661    1.4426   -2.7065 H   0  0  0  0  0  0
    4.7709    1.4920   -2.4352 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 42  2  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 46  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 41 42  1  0  0  0
 42 47  1  0  0  0
M  END
> <s_m_entry_id>
7840

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34124.2895671388

> <r_psp_Prime_Solv_GB>
-5190.8048095264

> <r_psp_Prime_Coulomb>
-26464.3250018947

> <r_psp_Prime_vdW>
-4063.41129902297

> <r_psp_Prime_Covalent>
4419.24499821453

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.63604222435

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.104878697364

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.481006210573

> <r_psp_Prime_Bond_SGB>
49969.339419292

> <r_psp_Prime_Angle_Covalent>
2229.3038863748

> <r_psp_Prime_Angle_SGB>
-21655.6058301503

> <r_psp_Prime_Torsion_Covalent>
1722.46010562916

> <r_psp_Prime_NB14_LJ>
4236.03503289416

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25545.2969790025

> <r_psp_Prime_NB14_SGB>
-15615.8103907856

> <r_psp_Prime_NBShort_LJ>
-7884.73591795574

> <r_psp_Prime_NBShort_Lipo>
-2178.63604222435

> <r_psp_Prime_NBShort_Elec>
-53028.0444097059

> <r_psp_Prime_NBShort_SGB>
18015.6479676831

> <r_psp_Prime_NBLong_LJ>
-414.710413961386

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.42242880872

> <r_psp_Prime_NBLong_SGB>
-1165.55698511001

> <r_psp_Prime_Self_SGB>
-34738.8189904556

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
764

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE9jKG9bY0hdMylbY0hdYzNbQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
31.717211

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,194444379-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
711

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-7.9719121428498

> <r_i_glide_ligand_efficiency>
-0.318876485713992

> <r_i_glide_ligand_efficiency_sa>
-0.932400499526267

> <r_i_glide_ligand_efficiency_ln>
-1.88958207678436

> <r_i_glide_gscore>
-7.9719121428498

> <r_i_glide_evdw>
-41.5884628295898

> <r_i_glide_ecoul>
-0.104835279285908

> <r_i_glide_energy>
-41.6932981088758

> <r_i_glide_einternal>
2.44702172279358

> <r_i_glide_emodel>
-58.8559351233357

> <i_i_glide_confnum>
12

> <i_i_glide_posenum>
337

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
194444379

> <s_rge_R1_s_m_title>
194444379

> <s_rge_R1_s_m_entry_id>
16506

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.291

> <s_rge_R1_s_m_smiles>
[*]Oc(oc1)cc1C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
207

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
291

> <r_rge_R1_r_sd_MW>
98.0999

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
33.37

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.3298

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1cc(O)oc1

> <i_rge_R1_i_sd_canvasUID>
236

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1cc(O)oc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
354be5426fad4b2425a0fd45466f0def59b8a860bd8bfe7a2a23e228

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-40.4569594436325

> <r_psp_MMGBSA_dG_Bind_Coulomb>
6.42421193928021

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.64207979249295

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00727361418307737

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.35728769345

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.1549436305959

> <r_psp_MMGBSA_dG_Bind_vdW>
-51.3136334982778

> <r_psp_Lig_Strain_Energy>
2.83846969477858

> <r_psp_Lig_Strain_Coulomb>
-0.240986986476434

> <r_psp_Lig_Strain_Covalent>
2.64228066060615

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0349902469579322

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.0370865050678617

> <r_psp_Lig_Strain_vdW>
0.365099268623108

> <r_psp_Ligand_Energy>
11.4184330386555

> <r_psp_Ligand_Coulomb>
-11.8333998909459

> <r_psp_Ligand_Covalent>
26.1963926006315

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.7541221934213

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.4079727944042

> <r_psp_Ligand_vdW>
11.2175353167955

> <r_psp_Complex_Energy>
-34124.2895671388

> <r_psp_Complex_Coulomb>
-26464.3250018947

> <r_psp_Complex_Covalent>
4419.24499821453

> <r_psp_Complex_Hbond>
-550.104878697364

> <r_psp_Complex_Lipo>
-2178.63604222435

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.8048095264

> <r_psp_Complex_vdW>
-4063.41129902297

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-43.2954291383576

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
6.66519892571523

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00727361418285

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.3922779404029

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.1178571255296

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-51.6787327669053

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.6182783777453

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.42741756661795

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.58951178538098

> <r_i_glide_lipo>
-4.59016930433992

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.11231772905696

> <r_i_glide_erotb>
0.825723323919463

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1880

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   338.405

> <r_qp_dipole>
     3.297

> <r_qp_SASA>
   625.647

> <r_qp_FOSA>
   318.434

> <r_qp_FISA>
    64.442

> <r_qp_PISA>
   242.771

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1106.402

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0098233

> <r_qp_ACxDN^.5/SA>
   0.0079114

> <r_qp_glob>
   0.8268828

> <r_qp_QPpolrz>
    37.874

> <r_qp_QPlogPC16>
    11.101

> <r_qp_QPlogPoct>
    17.041

> <r_qp_QPlogPw>
     8.809

> <r_qp_QPlogPo/w>
     4.398

> <r_qp_QPlogS>
    -5.577

> <r_qp_CIQPlogS>
    -5.393

> <r_qp_QPlogHERG>
    -5.491

> <r_qp_QPPCaco>
  2425.451

> <r_qp_QPlogBB>
    -0.306

> <r_qp_QPPMDCK>
  1289.036

> <r_qp_QPlogKp>
    -1.468

> <r_qp_IP(eV)>
     8.457

> <r_qp_EA(eV)>
     0.668

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.697

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    65.451

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0305121274633117

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,194444379
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.2724    1.5693   -0.3114 C   0  0  0  0  0  0
   -2.2262    0.6417   -0.2594 C   0  0  0  0  0  0
   -0.8546    1.0209   -0.3188 C   0  0  0  0  0  0
   -0.5535    2.3913   -0.4276 C   0  0  0  0  0  0
   -1.5914    3.3195   -0.4801 C   0  0  0  0  0  0
   -2.9210    2.9136   -0.4244 C   0  0  0  0  0  0
   -0.0580   -0.1848   -0.2433 C   0  0  0  0  0  0
   -0.9672   -1.2467   -0.1382 C   0  0  0  0  0  0
   -2.2435   -0.7252   -0.1401 N   0  0  0  0  0  0
   -0.7003   -2.6579    0.0540 C   0  0  0  0  0  0
   -1.7074   -3.4808   -0.3041 N   0  0  0  0  0  0
    0.3739   -3.0559    0.5061 O   0  0  0  0  0  0
   -1.7071   -4.9392   -0.1727 C   0  0  0  0  0  0
   -1.8091   -5.4579    1.2866 C   0  0  0  0  0  0
   -1.8663   -6.9943    1.3962 C   0  0  0  0  0  0
   -2.9405   -7.6055    0.4825 C   0  0  0  0  0  0
   -2.7428   -7.1678   -0.9775 C   0  0  0  0  0  0
   -2.7094   -5.6339   -1.1260 C   0  0  0  0  0  0
   -4.3083    1.2673   -0.2637 H   0  0  0  0  0  0
    0.4691    2.7337   -0.4683 H   0  0  0  0  0  0
   -1.3605    4.3715   -0.5634 H   0  0  0  0  0  0
   -3.7002    3.6605   -0.4665 H   0  0  0  0  0  0
   -3.0596   -1.3130   -0.0509 H   0  0  0  0  0  0
   -2.5709   -3.0686   -0.6245 H   0  0  0  0  0  0
   -0.7297   -5.2782   -0.5263 H   0  0  0  0  0  0
   -0.9714   -5.0910    1.8810 H   0  0  0  0  0  0
   -2.7168   -5.0557    1.7395 H   0  0  0  0  0  0
   -0.8918   -7.4101    1.1356 H   0  0  0  0  0  0
   -2.0508   -7.2842    2.4313 H   0  0  0  0  0  0
   -2.9124   -8.6937    0.5515 H   0  0  0  0  0  0
   -3.9309   -7.3025    0.8262 H   0  0  0  0  0  0
   -1.8098   -7.5875   -1.3571 H   0  0  0  0  0  0
   -3.5360   -7.5836   -1.6001 H   0  0  0  0  0  0
   -3.7125   -5.2576   -0.9183 H   0  0  0  0  0  0
   -2.4834   -5.3776   -2.1622 H   0  0  0  0  0  0
    1.8768    0.4812   -2.7871 C   0  0  0  0  0  0
    2.1556    0.6099   -1.3041 C   0  0  0  0  0  0
    2.9842    1.4304   -0.6456 C   0  0  0  0  0  0
    2.8794    1.1770    0.7749 C   0  0  0  0  0  0
    3.4887    1.7492    1.6757 O   0  0  0  0  0  0
    1.9872    0.1939    0.9595 O   0  0  0  0  0  0
    1.4690   -0.2556   -0.2757 C   0  0  1  0  0  0
    2.1175   -0.5241   -3.1333 H   0  0  0  0  0  0
    2.4784    1.1908   -3.3554 H   0  0  0  0  0  0
    0.8266    0.6845   -2.9969 H   0  0  0  0  0  0
    3.6379    2.1853   -1.0568 H   0  0  0  0  0  0
    1.7644   -1.2937   -0.4211 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 37  1  0  0  0
 37 38  2  0  0  0
 37 42  1  0  0  0
 38 46  1  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 39 41  1  0  0  0
 41 42  1  0  0  0
 42 47  1  0  0  0
M  END
> <s_m_entry_id>
7308

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34149.268109039

> <r_psp_Prime_Solv_GB>
-5195.80842487732

> <r_psp_Prime_Coulomb>
-26483.2859720212

> <r_psp_Prime_vdW>
-4059.39048288372

> <r_psp_Prime_Covalent>
4409.88480176912

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2174.29998969

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.115507348321

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.611655309011

> <r_psp_Prime_Bond_SGB>
49992.2487319374

> <r_psp_Prime_Angle_Covalent>
2224.95684475459

> <r_psp_Prime_Angle_SGB>
-21668.4290272459

> <r_psp_Prime_Torsion_Covalent>
1717.31630170551

> <r_psp_Prime_NB14_LJ>
4237.11051294398

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25550.5407023486

> <r_psp_Prime_NB14_SGB>
-15624.5081067381

> <r_psp_Prime_NBShort_LJ>
-7881.63341378462

> <r_psp_Prime_NBShort_Lipo>
-2174.29998969

> <r_psp_Prime_NBShort_Elec>
-53052.2866902514

> <r_psp_Prime_NBShort_SGB>
18027.8406324956

> <r_psp_Prime_NBLong_LJ>
-414.867582043074

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.46001588163

> <r_psp_Prime_NBLong_SGB>
-1169.52879105146

> <r_psp_Prime_Self_SGB>
-34753.4318642749

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
232

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11DMT1bQ0hdQyg9TylPW0NASF0xYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
22.6007

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,194444379-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
713

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.99217997760329

> <r_i_glide_ligand_efficiency>
-0.359687199104131

> <r_i_glide_ligand_efficiency_sa>
-1.05173174926012

> <r_i_glide_ligand_efficiency_ln>
-2.1314161285807

> <r_i_glide_gscore>
-8.99217997760329

> <r_i_glide_evdw>
-44.4432525634766

> <r_i_glide_ecoul>
-1.00000214576721

> <r_i_glide_energy>
-45.4432547092438

> <r_i_glide_einternal>
3.24448490142822

> <r_i_glide_emodel>
-64.3466472745784

> <i_i_glide_confnum>
21

> <i_i_glide_posenum>
54

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
194444379

> <s_rge_R1_s_m_title>
194444379

> <s_rge_R1_s_m_entry_id>
16507

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.291

> <s_rge_R1_s_m_smiles>
[*]c1c(C)cc(o1)O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
207

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
291

> <r_rge_R1_r_sd_MW>
98.0999

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
33.37

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.3298

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1cc(O)oc1

> <i_rge_R1_i_sd_canvasUID>
236

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1cc(O)oc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
4d7fc56c650dbc218110e8070b1b37e569fa3fcd074586ef866a5599

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-41.6527286970377

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-2.33474074829792

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.75954271100545

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0179022651404921

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.3125856036586

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
24.9798297178995

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.7268725087533

> <r_psp_Lig_Strain_Energy>
7.17304975979174

> <r_psp_Lig_Strain_Coulomb>
0.908276363108993

> <r_psp_Lig_Strain_Covalent>
3.75974357911698

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.00803181577022416

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.289011131277462

> <r_psp_Lig_Strain_vdW>
2.80207276461347

> <r_psp_Ligand_Energy>
-12.3643396081556

> <r_psp_Ligand_Coulomb>
-22.0354173298833

> <r_psp_Ligand_Covalent>
15.7187332367012

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.46277174886282

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-14.2364742326326

> <r_psp_Ligand_vdW>
9.65159046652194

> <r_psp_Complex_Energy>
-34149.268109039

> <r_psp_Complex_Coulomb>
-26483.2859720212

> <r_psp_Complex_Covalent>
4409.88480176912

> <r_psp_Complex_Hbond>
-550.115507348321

> <r_psp_Complex_Lipo>
-2174.29998969

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5195.80842487732

> <r_psp_Complex_vdW>
-4059.39048288372

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.8257784567759

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.24301711144653

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0179022651402647

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.3045537878834

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
25.2688408491786

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.5289452733714

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.66610914788151

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.49916372182226

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.87294493275088

> <r_i_glide_lipo>
-4.76115361587105

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.5194420708289

> <r_i_glide_erotb>
0.66057865913557

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
320

> <s_epik_Chemistry_Notes>
This compound has an ester and may undergo hydrolysis at high or low pH.

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   338.405

> <r_qp_dipole>
    12.269

> <r_qp_SASA>
   623.091

> <r_qp_FOSA>
   321.303

> <r_qp_FISA>
   117.631

> <r_qp_PISA>
   184.157

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1097.039

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.1372100

> <r_qp_ACxDN^.5/SA>
   0.0124832

> <r_qp_glob>
   0.8255842

> <r_qp_QPpolrz>
    38.224

> <r_qp_QPlogPC16>
    10.971

> <r_qp_QPlogPoct>
    20.218

> <r_qp_QPlogPw>
    11.177

> <r_qp_QPlogPo/w>
     3.129

> <r_qp_QPlogS>
    -5.264

> <r_qp_CIQPlogS>
    -4.606

> <r_qp_QPlogHERG>
    -5.232

> <r_qp_QPPCaco>
   759.280

> <r_qp_QPlogBB>
    -0.708

> <r_qp_QPPMDCK>
   367.349

> <r_qp_QPlogKp>
    -2.847

> <r_qp_IP(eV)>
     8.735

> <r_qp_EA(eV)>
     0.707

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.418

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    96.821

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    89.548

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
7

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00262265685089753

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,194444379
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.2725    1.5695    0.3110 C   0  0  0  0  0  0
   -2.2262    0.6419    0.2591 C   0  0  0  0  0  0
   -0.8548    1.0211    0.3184 C   0  0  0  0  0  0
   -0.5534    2.3916    0.4273 C   0  0  0  0  0  0
   -1.5914    3.3198    0.4799 C   0  0  0  0  0  0
   -2.9209    2.9138    0.4244 C   0  0  0  0  0  0
   -0.0584   -0.1846    0.2426 C   0  0  0  0  0  0
   -0.9675   -1.2466    0.1376 C   0  0  0  0  0  0
   -2.2437   -0.7249    0.1393 N   0  0  0  0  0  0
   -0.7005   -2.6578   -0.0542 C   0  0  0  0  0  0
   -1.7076   -3.4805    0.3039 N   0  0  0  0  0  0
    0.3740   -3.0559   -0.5055 O   0  0  0  0  0  0
   -1.7072   -4.9391    0.1728 C   0  0  0  0  0  0
   -2.7095   -5.6335    1.1263 C   0  0  0  0  0  0
   -2.7425   -7.1675    0.9780 C   0  0  0  0  0  0
   -2.9406   -7.6056   -0.4820 C   0  0  0  0  0  0
   -1.8661   -6.9947   -1.3957 C   0  0  0  0  0  0
   -1.8087   -5.4583   -1.2865 C   0  0  0  0  0  0
   -4.3086    1.2680    0.2637 H   0  0  0  0  0  0
    0.4691    2.7339    0.4687 H   0  0  0  0  0  0
   -1.3606    4.3718    0.5635 H   0  0  0  0  0  0
   -3.7004    3.6607    0.4672 H   0  0  0  0  0  0
   -3.0597   -1.3125    0.0499 H   0  0  0  0  0  0
   -2.5715   -3.0683    0.6236 H   0  0  0  0  0  0
   -0.7299   -5.2780    0.5266 H   0  0  0  0  0  0
   -2.4831   -5.3770    2.1624 H   0  0  0  0  0  0
   -3.7124   -5.2572    0.9188 H   0  0  0  0  0  0
   -1.8092   -7.5869    1.3572 H   0  0  0  0  0  0
   -3.5353   -7.5836    1.6011 H   0  0  0  0  0  0
   -2.9127   -8.6937   -0.5508 H   0  0  0  0  0  0
   -3.9308   -7.3027   -0.8257 H   0  0  0  0  0  0
   -0.8917   -7.4108   -1.1351 H   0  0  0  0  0  0
   -2.0509   -7.2846   -2.4309 H   0  0  0  0  0  0
   -2.7161   -5.0561   -1.7399 H   0  0  0  0  0  0
   -0.9706   -5.0917   -1.8807 H   0  0  0  0  0  0
    1.8765    0.4793    2.7867 C   0  0  0  0  0  0
    2.1555    0.6093    1.3039 C   0  0  0  0  0  0
    2.9844    1.4304    0.6465 C   0  0  0  0  0  0
    2.8795    1.1783   -0.7743 C   0  0  0  0  0  0
    3.4896    1.7507   -1.6746 O   0  0  0  0  0  0
    1.9866    0.1961   -0.9601 O   0  0  0  0  0  0
    1.4687   -0.2550    0.2745 C   0  0  2  0  0  0
    2.1173   -0.5264    3.1317 H   0  0  0  0  0  0
    0.8261    0.6817    2.9967 H   0  0  0  0  0  0
    2.4782    1.1885    3.3558 H   0  0  0  0  0  0
    3.6379    2.1848    1.0584 H   0  0  0  0  0  0
    1.7645   -1.2931    0.4182 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 37  1  0  0  0
 37 38  2  0  0  0
 37 42  1  0  0  0
 38 46  1  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 39 41  1  0  0  0
 41 42  1  0  0  0
 42 47  1  0  0  0
M  END
> <s_m_entry_id>
7307

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34153.0944179386

> <r_psp_Prime_Solv_GB>
-5193.869089077

> <r_psp_Prime_Coulomb>
-26488.5719529625

> <r_psp_Prime_vdW>
-4058.76494778518

> <r_psp_Prime_Covalent>
4408.7143322967

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2174.17456024517

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.17566617789

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.021883385277

> <r_psp_Prime_Bond_SGB>
49985.6635863172

> <r_psp_Prime_Angle_Covalent>
2223.93413884505

> <r_psp_Prime_Angle_SGB>
-21665.2966798016

> <r_psp_Prime_Torsion_Covalent>
1717.75831006637

> <r_psp_Prime_NB14_LJ>
4237.28101905585

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25550.1882593079

> <r_psp_Prime_NB14_SGB>
-15622.0874482248

> <r_psp_Prime_NBShort_LJ>
-7881.24607775925

> <r_psp_Prime_NBShort_Lipo>
-2174.17456024517

> <r_psp_Prime_NBShort_Elec>
-53058.6436605954

> <r_psp_Prime_NBShort_SGB>
18024.68561162

> <r_psp_Prime_NBLong_LJ>
-414.799889081781

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.88344832503

> <r_psp_Prime_NBLong_SGB>
-1168.25490896955

> <r_psp_Prime_Self_SGB>
-34748.5792500183

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
231

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11DMT1bQ0hdQyg9TylPW0NAQEhdMWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
22.599789

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,194444379-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
712

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-9.00574048289204

> <r_i_glide_ligand_efficiency>
-0.360229619315682

> <r_i_glide_ligand_efficiency_sa>
-1.05331779557855

> <r_i_glide_ligand_efficiency_ln>
-2.13463037470969

> <r_i_glide_gscore>
-9.00574048289204

> <r_i_glide_evdw>
-43.9169731140137

> <r_i_glide_ecoul>
-1.5779914855957

> <r_i_glide_energy>
-45.4949645996094

> <r_i_glide_einternal>
3.10036420822144

> <r_i_glide_emodel>
-62.4597206496935

> <i_i_glide_confnum>
11

> <i_i_glide_posenum>
353

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
194444379

> <s_rge_R1_s_m_title>
194444379

> <s_rge_R1_s_m_entry_id>
16507

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.291

> <s_rge_R1_s_m_smiles>
[*]c1c(C)cc(o1)O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
207

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
291

> <r_rge_R1_r_sd_MW>
98.0999

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
33.37

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.3298

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1cc(O)oc1

> <i_rge_R1_i_sd_canvasUID>
236

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1cc(O)oc1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
18c0257faafa7fb5db06cc50d3226ea5a5b9316880e3cbd36730b00a

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-45.2118981396925

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.69718491736785

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.31870658544085

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0780610947093692

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.1988004571122

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
25.440637330571

> <r_psp_MMGBSA_dG_Bind_vdW>
-44.9971955864312

> <r_psp_Lig_Strain_Energy>
5.0723875366734

> <r_psp_Lig_Strain_Coulomb>
0.029025298386081

> <r_psp_Lig_Strain_Covalent>
2.31890745355446

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0650563788562046

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.383840983935883

> <r_psp_Lig_Strain_vdW>
2.27555742194076

> <r_psp_Ligand_Energy>
-12.6314790650823

> <r_psp_Ligand_Coulomb>
-23.9589541021106

> <r_psp_Ligand_Covalent>
15.9890998898472

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.45112745057945

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.7579460449822

> <r_psp_Ligand_vdW>
9.54744864274276

> <r_psp_Complex_Energy>
-34153.0944179386

> <r_psp_Complex_Coulomb>
-26488.5719529625

> <r_psp_Complex_Covalent>
4408.7143322967

> <r_psp_Complex_Hbond>
-550.17566617789

> <r_psp_Complex_Lipo>
-2174.17456024517

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5193.869089077

> <r_psp_Complex_vdW>
-4058.76494778518

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.2842856763091

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.72621021579471

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0780610947091418

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.2638568359635

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
25.0567963466365

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-47.2727530083762

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.8084759255877

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.71271388838155

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.7165747503614

> <r_i_glide_lipo>
-4.65582737136867

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.5779443921189

> <r_i_glide_erotb>
0.66057865913557

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
310

> <s_epik_Chemistry_Notes>
This compound has an ester and may undergo hydrolysis at high or low pH.

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   338.405

> <r_qp_dipole>
    12.270

> <r_qp_SASA>
   623.155

> <r_qp_FOSA>
   321.359

> <r_qp_FISA>
   117.632

> <r_qp_PISA>
   184.165

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1097.029

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.1372407

> <r_qp_ACxDN^.5/SA>
   0.0124819

> <r_qp_glob>
   0.8254946

> <r_qp_QPpolrz>
    38.224

> <r_qp_QPlogPC16>
    10.971

> <r_qp_QPlogPoct>
    20.218

> <r_qp_QPlogPw>
    11.177

> <r_qp_QPlogPo/w>
     3.129

> <r_qp_QPlogS>
    -5.265

> <r_qp_CIQPlogS>
    -4.606

> <r_qp_QPlogHERG>
    -5.234

> <r_qp_QPPCaco>
   759.274

> <r_qp_QPlogBB>
    -0.708

> <r_qp_QPPMDCK>
   367.346

> <r_qp_QPlogKp>
    -2.847

> <r_qp_IP(eV)>
     8.735

> <r_qp_EA(eV)>
     0.707

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.418

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    96.821

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    89.572

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
7

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00261625648708401

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,194494400
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.3889    1.6314   -0.2631 C   0  0  0  0  0  0
   -2.3036    0.7508   -0.3304 C   0  0  0  0  0  0
   -0.9518    1.1956   -0.3649 C   0  0  0  0  0  0
   -0.7095    2.5809   -0.3245 C   0  0  0  0  0  0
   -1.7865    3.4624   -0.2557 C   0  0  0  0  0  0
   -3.0964    2.9943   -0.2264 C   0  0  0  0  0  0
   -0.1024    0.0275   -0.4412 C   0  0  0  0  0  0
   -0.9600   -1.0817   -0.4219 C   0  0  0  0  0  0
   -2.2592   -0.6203   -0.3798 N   0  0  0  0  0  0
   -0.6333   -2.4888   -0.5379 C   0  0  0  0  0  0
   -1.5808   -3.3323   -0.0788 N   0  0  0  0  0  0
    0.4382   -2.8660   -1.0131 O   0  0  0  0  0  0
   -1.5088   -4.7949   -0.1022 C   0  0  0  0  0  0
   -2.4723   -5.4649    0.9071 C   0  0  0  0  0  0
   -2.4249   -7.0056    0.8797 C   0  0  0  0  0  0
   -2.5948   -7.5682   -0.5406 C   0  0  0  0  0  0
   -1.5550   -6.9725   -1.5030 C   0  0  0  0  0  0
   -1.5839   -5.4314   -1.5160 C   0  0  0  0  0  0
   -4.4103    1.2811   -0.2397 H   0  0  0  0  0  0
    0.2977    2.9679   -0.3482 H   0  0  0  0  0  0
   -1.6019    4.5263   -0.2256 H   0  0  0  0  0  0
   -3.9074    3.7060   -0.1738 H   0  0  0  0  0  0
   -3.0486   -1.2495   -0.3886 H   0  0  0  0  0  0
   -2.4523   -2.9408    0.2459 H   0  0  0  0  0  0
   -0.5141   -5.0533    0.2701 H   0  0  0  0  0  0
   -2.2602   -5.1170    1.9191 H   0  0  0  0  0  0
   -3.4938   -5.1593    0.6756 H   0  0  0  0  0  0
   -1.4727   -7.3446    1.2907 H   0  0  0  0  0  0
   -3.1976   -7.4114    1.5337 H   0  0  0  0  0  0
   -2.5052   -8.6551   -0.5231 H   0  0  0  0  0  0
   -3.5999   -7.3502   -0.9047 H   0  0  0  0  0  0
   -0.5592   -7.3110   -1.2130 H   0  0  0  0  0  0
   -1.7215   -7.3543   -2.5111 H   0  0  0  0  0  0
   -2.5131   -5.1170   -1.9939 H   0  0  0  0  0  0
   -0.7689   -5.0676   -2.1429 H   0  0  0  0  0  0
    3.4831    2.5064    1.1936 C   0  0  0  0  0  0
    2.8040    1.6861    0.1203 C   0  0  0  0  0  0
    2.8813    1.7217   -1.2180 C   0  0  0  0  0  0
    1.9858    0.7235   -1.7383 C   0  0  0  0  0  0
    1.4241    0.0453   -0.4939 C   0  0  1  0  0  0
    1.9481    0.7659    0.6047 O   0  0  0  0  0  0
    1.7524    0.5137   -2.9272 O   0  0  0  0  0  0
    4.1318    3.2616    0.7494 H   0  0  0  0  0  0
    4.0897    1.8651    1.8332 H   0  0  0  0  0  0
    2.7401    3.0117    1.8109 H   0  0  0  0  0  0
    3.4721    2.3748   -1.8427 H   0  0  0  0  0  0
    1.8056   -0.9725   -0.4405 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 37  1  0  0  0
 37 41  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 38 46  1  0  0  0
 39 42  2  0  0  0
 39 40  1  0  0  0
 40 47  1  0  0  0
 40 41  1  0  0  0
M  END
> <s_m_entry_id>
7430

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34148.7223707417

> <r_psp_Prime_Solv_GB>
-5187.82037024806

> <r_psp_Prime_Coulomb>
-26489.548447275

> <r_psp_Prime_vdW>
-4062.10392462133

> <r_psp_Prime_Covalent>
4411.30376154816

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2174.05315249591

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.247703661959

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.329324966363

> <r_psp_Prime_Bond_SGB>
49983.2197257396

> <r_psp_Prime_Angle_Covalent>
2222.46255138787

> <r_psp_Prime_Angle_SGB>
-21663.4673260635

> <r_psp_Prime_Torsion_Covalent>
1721.51188519393

> <r_psp_Prime_NB14_LJ>
4236.68333476368

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25553.1618014646

> <r_psp_Prime_NB14_SGB>
-15622.4662005503

> <r_psp_Prime_NBShort_LJ>
-7883.93246624059

> <r_psp_Prime_NBShort_Lipo>
-2174.05315249591

> <r_psp_Prime_NBShort_Elec>
-53058.2261634316

> <r_psp_Prime_NBShort_SGB>
18025.6242380073

> <r_psp_Prime_NBLong_LJ>
-414.854793144423

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1015.51591469197

> <r_psp_Prime_NBLong_SGB>
-1163.51583651359

> <r_psp_Prime_Self_SGB>
-34747.2149708676

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
354

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDQEhdKE8zKUMoPU8pW0NIXT1DM1tDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
0.9999999812

> <r_epik_Ionization_Penalty>
  0.5988

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.5988

> <r_epik_State_Penalty>
  0.0804

> <r_epik_Charging_Adjusted_Penalty>
0.0804122214836192

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
21.046516

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,194494400-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
717

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-9.3236840918129

> <r_i_glide_ligand_efficiency>
-0.372947363672516

> <r_i_glide_ligand_efficiency_sa>
-1.0905047056281

> <r_i_glide_ligand_efficiency_ln>
-2.20999253802503

> <r_i_glide_gscore>
-9.4040840918129

> <r_i_glide_evdw>
-44.197940826416

> <r_i_glide_ecoul>
-1.62098503112793

> <r_i_glide_energy>
-45.8189258575439

> <r_i_glide_einternal>
8.34346771240234

> <r_i_glide_emodel>
-65.0907507922345

> <i_i_glide_confnum>
21

> <i_i_glide_posenum>
348

> <r_i_glide_eff_state_penalty>
0.0804

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
194494400

> <s_rge_R1_s_m_title>
194494400

> <s_rge_R1_s_m_entry_id>
16510

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.292

> <s_rge_R1_s_m_smiles>
[*]c1c(O)cc(o1)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
208

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
292

> <r_rge_R1_r_sd_MW>
98.0999

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
33.37

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.5844

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1cc(co1)O

> <i_rge_R1_i_sd_canvasUID>
237

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1cc(co1)O

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
ab7c038977ac1bdf157884bcaf2024c41c32df5f7c3aee236f53d7de

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-40.2176901068015

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.89280205739487

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.41567280388426

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.150098578778511

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.9696797509923

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
30.8992199511868

> <r_psp_MMGBSA_dG_Bind_vdW>
-48.5200024746277

> <r_psp_Lig_Strain_Energy>
9.01832071883462

> <r_psp_Lig_Strain_Coulomb>
2.07326116608247

> <r_psp_Lig_Strain_Covalent>
6.41587367199735

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.1179749008827

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.726296897418052

> <r_psp_Lig_Strain_vdW>
1.37345767905554

> <r_psp_Ligand_Energy>
-13.2536399010925

> <r_psp_Ligand_Coulomb>
-23.7398312746497

> <r_psp_Ligand_Covalent>
14.4815629228696

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.55884040744174

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.1678098366608

> <r_psp_Ligand_vdW>
9.73127869479011

> <r_psp_Complex_Energy>
-34148.7223707417

> <r_psp_Complex_Coulomb>
-26489.548447275

> <r_psp_Complex_Covalent>
4411.30376154816

> <r_psp_Complex_Hbond>
-550.247703661959

> <r_psp_Complex_Lipo>
-2174.05315249591

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.82037024806

> <r_psp_Complex_vdW>
-4062.10392462133

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.2360108255889

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-8.96606322351727

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.150098578778284

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.8517048501049

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
31.6255168486068

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.893460153688

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.60870760427206

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.41306140640809

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.5327977822286

> <r_i_glide_lipo>
-5.01952667118224

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.59209128377624

> <r_i_glide_erotb>
0.66057865913557

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
109

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   338.405

> <r_qp_dipole>
     7.708

> <r_qp_SASA>
   621.520

> <r_qp_FOSA>
   338.290

> <r_qp_FISA>
    99.578

> <r_qp_PISA>
   183.652

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1104.789

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.250

> <r_qp_dip^2/V>
   0.0537846

> <r_qp_ACxDN^.5/SA>
   0.0119459

> <r_qp_glob>
   0.8315649

> <r_qp_QPpolrz>
    38.529

> <r_qp_QPlogPC16>
    10.921

> <r_qp_QPlogPoct>
    18.981

> <r_qp_QPlogPw>
    10.801

> <r_qp_QPlogPo/w>
     3.402

> <r_qp_QPlogS>
    -5.311

> <r_qp_CIQPlogS>
    -4.696

> <r_qp_QPlogHERG>
    -5.133

> <r_qp_QPPCaco>
  1126.176

> <r_qp_QPlogBB>
    -0.517

> <r_qp_QPPMDCK>
   562.510

> <r_qp_QPlogKp>
    -2.516

> <r_qp_IP(eV)>
     8.555

> <r_qp_EA(eV)>
     0.553

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.484

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    85.094

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
7

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00503821021193232

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,194494400
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.3831    1.6802   -0.1405 C   0  0  0  0  0  0
   -2.3284    0.7777    0.0363 C   0  0  0  0  0  0
   -0.9834    1.1959    0.2429 C   0  0  0  0  0  0
   -0.7154    2.5769    0.2654 C   0  0  0  0  0  0
   -1.7614    3.4800    0.0876 C   0  0  0  0  0  0
   -3.0657    3.0377   -0.1107 C   0  0  0  0  0  0
   -0.1682    0.0108    0.3904 C   0  0  0  0  0  0
   -1.0350   -1.0813    0.2423 C   0  0  0  0  0  0
   -2.3125   -0.5947    0.0586 N   0  0  0  0  0  0
   -0.7457   -2.4967    0.3587 C   0  0  0  0  0  0
   -1.6438   -3.3109   -0.2334 N   0  0  0  0  0  0
    0.2567   -2.9051    0.9460 O   0  0  0  0  0  0
   -1.5933   -4.7746   -0.2499 C   0  0  0  0  0  0
   -1.8386   -5.4552    1.1235 C   0  0  0  0  0  0
   -1.8251   -6.9954    1.0613 C   0  0  0  0  0  0
   -2.7533   -7.5444   -0.0343 C   0  0  0  0  0  0
   -2.4162   -6.9373   -1.4058 C   0  0  0  0  0  0
   -2.4426   -5.3962   -1.3849 C   0  0  0  0  0  0
   -4.3999    1.3505   -0.2950 H   0  0  0  0  0  0
    0.2878    2.9443    0.4192 H   0  0  0  0  0  0
   -1.5568    4.5406    0.1046 H   0  0  0  0  0  0
   -3.8523    3.7658   -0.2446 H   0  0  0  0  0  0
   -3.1075   -1.2090   -0.0415 H   0  0  0  0  0  0
   -2.4666   -2.8959   -0.6443 H   0  0  0  0  0  0
   -0.5654   -5.0366   -0.5144 H   0  0  0  0  0  0
   -1.0980   -5.1240    1.8524 H   0  0  0  0  0  0
   -2.8136   -5.1429    1.5009 H   0  0  0  0  0  0
   -0.8060   -7.3390    0.8764 H   0  0  0  0  0  0
   -2.1110   -7.4077    2.0297 H   0  0  0  0  0  0
   -2.6727   -8.6311   -0.0791 H   0  0  0  0  0  0
   -3.7915   -7.3252    0.2200 H   0  0  0  0  0  0
   -1.4273   -7.2769   -1.7181 H   0  0  0  0  0  0
   -3.1142   -7.3092   -2.1572 H   0  0  0  0  0  0
   -3.4805   -5.0823   -1.2607 H   0  0  0  0  0  0
   -2.1118   -5.0180   -2.3534 H   0  0  0  0  0  0
    3.6136    2.4694   -0.7508 C   0  0  0  0  0  0
    2.8045    1.6335    0.2148 C   0  0  0  0  0  0
    2.7282    1.6327    1.5535 C   0  0  0  0  0  0
    1.7657    0.6361    1.9399 C   0  0  0  0  0  0
    1.3418   -0.0004    0.6209 C   0  0  2  0  0  0
    1.9996    0.7387   -0.3898 O   0  0  0  0  0  0
    1.3950    0.3994    3.0881 O   0  0  0  0  0  0
    4.2311    3.1901   -0.2143 H   0  0  0  0  0  0
    2.9520    3.0163   -1.4229 H   0  0  0  0  0  0
    4.2672    1.8326   -1.3472 H   0  0  0  0  0  0
    3.2518    2.2595    2.2598 H   0  0  0  0  0  0
    1.7114   -1.0233    0.5843 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 37  1  0  0  0
 37 41  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 38 46  1  0  0  0
 39 42  2  0  0  0
 39 40  1  0  0  0
 40 47  1  0  0  0
 40 41  1  0  0  0
M  END
> <s_m_entry_id>
7431

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34153.1788564283

> <r_psp_Prime_Solv_GB>
-5194.52425571707

> <r_psp_Prime_Coulomb>
-26488.3592605921

> <r_psp_Prime_vdW>
-4055.7326249052

> <r_psp_Prime_Covalent>
4406.92692567854

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2174.98770539672

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.24940150826

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.04548370227

> <r_psp_Prime_Bond_SGB>
49984.4399492036

> <r_psp_Prime_Angle_Covalent>
2222.75993660232

> <r_psp_Prime_Angle_SGB>
-21666.1451447683

> <r_psp_Prime_Torsion_Covalent>
1717.12150537395

> <r_psp_Prime_NB14_LJ>
4237.93230489742

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25550.6437022442

> <r_psp_Prime_NB14_SGB>
-15620.4688184093

> <r_psp_Prime_NBShort_LJ>
-7878.67443945947

> <r_psp_Prime_NBShort_Lipo>
-2174.98770539672

> <r_psp_Prime_NBShort_Elec>
-53055.7055538103

> <r_psp_Prime_NBShort_SGB>
18023.3402043592

> <r_psp_Prime_NBLong_LJ>
-414.990490343144

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.70259097403

> <r_psp_Prime_NBLong_SGB>
-1168.35874482201

> <r_psp_Prime_Self_SGB>
-34747.3317012803

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
355

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDQEBIXShPMylDKD1PKVtDSF09QzNbQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
0.9999999812

> <r_epik_Ionization_Penalty>
  0.5988

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.5988

> <r_epik_State_Penalty>
  0.0804

> <r_epik_Charging_Adjusted_Penalty>
0.0804122214836192

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
20.76203

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,194494400-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
716

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.61650037588954

> <r_i_glide_ligand_efficiency>
-0.344660015035582

> <r_i_glide_ligand_efficiency_sa>
-1.00779199653543

> <r_i_glide_ligand_efficiency_ln>
-2.04236880476536

> <r_i_glide_gscore>
-8.69690037588954

> <r_i_glide_evdw>
-42.9825286865234

> <r_i_glide_ecoul>
-0.955171763896942

> <r_i_glide_energy>
-43.9377004504204

> <r_i_glide_einternal>
1.27389907836914

> <r_i_glide_emodel>
-60.5975939336786

> <i_i_glide_confnum>
5

> <i_i_glide_posenum>
397

> <r_i_glide_eff_state_penalty>
0.0804

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
194494400

> <s_rge_R1_s_m_title>
194494400

> <s_rge_R1_s_m_entry_id>
16510

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.292

> <s_rge_R1_s_m_smiles>
[*]c1c(O)cc(o1)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
208

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
292

> <r_rge_R1_r_sd_MW>
98.0999

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
33.37

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.5844

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1cc(co1)O

> <i_rge_R1_i_sd_canvasUID>
237

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1cc(co1)O

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
4600922c9a1b71b7e42125398f5b49b0477db68c194972bf3a212662

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-40.4132881933765

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.18114676895493

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.98983326705911

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.151796425079169

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.9047592453799

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
25.9201433088856

> <r_psp_MMGBSA_dG_Bind_vdW>
-42.0855623298039

> <r_psp_Lig_Strain_Energy>
6.16750491382845

> <r_psp_Lig_Strain_Coulomb>
0.806280926236074

> <r_psp_Lig_Strain_Covalent>
1.99003413517098

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.170555421258612

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.152933102743788

> <r_psp_Lig_Strain_vdW>
3.69467837642378

> <r_psp_Ligand_Energy>
-17.5145275011653

> <r_psp_Ligand_Coulomb>
-26.2622998801124

> <r_psp_Ligand_Covalent>
14.5305665900745

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.55831381385618

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-13.8926186633675

> <r_psp_Ligand_vdW>
9.66813826609635

> <r_psp_Complex_Energy>
-34153.1788564283

> <r_psp_Complex_Coulomb>
-26488.3592605921

> <r_psp_Complex_Covalent>
4406.92692567854

> <r_psp_Complex_Hbond>
-550.24940150826

> <r_psp_Complex_Lipo>
-2174.98770539672

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5194.52425571707

> <r_psp_Complex_vdW>
-4055.7326249052

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-46.580793107154

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.98742769523233

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.151796425078942

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.7342038241163

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
26.0730764116315

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-45.7802407062322

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.61653152773506

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.42479729160259

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.57916039034854

> <r_i_glide_lipo>
-4.47698520117132

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.58809163494308

> <r_i_glide_erotb>
0.66057865913557

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
858

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   338.405

> <r_qp_dipole>
     7.729

> <r_qp_SASA>
   621.616

> <r_qp_FOSA>
   338.365

> <r_qp_FISA>
    99.653

> <r_qp_PISA>
   183.598

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1105.087

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.250

> <r_qp_dip^2/V>
   0.0540585

> <r_qp_ACxDN^.5/SA>
   0.0119441

> <r_qp_glob>
   0.8315858

> <r_qp_QPpolrz>
    38.541

> <r_qp_QPlogPC16>
    10.924

> <r_qp_QPlogPoct>
    18.989

> <r_qp_QPlogPw>
    10.801

> <r_qp_QPlogPo/w>
     3.403

> <r_qp_QPlogS>
    -5.313

> <r_qp_CIQPlogS>
    -4.696

> <r_qp_QPlogHERG>
    -5.133

> <r_qp_QPPCaco>
  1124.318

> <r_qp_QPlogBB>
    -0.518

> <r_qp_QPPMDCK>
   561.507

> <r_qp_QPlogKp>
    -2.517

> <r_qp_IP(eV)>
     8.556

> <r_qp_EA(eV)>
     0.554

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.485

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    85.124

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
7

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00500101832272453

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,194494400
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.2524   -1.7097    0.1740 C   0  0  0  0  0  0
   -2.2074   -0.7832    0.0852 C   0  0  0  0  0  0
   -0.8380   -1.1731    0.0563 C   0  0  0  0  0  0
   -0.5318   -2.5438    0.1304 C   0  0  0  0  0  0
   -1.5699   -3.4690    0.2224 C   0  0  0  0  0  0
   -2.8995   -3.0574    0.2427 C   0  0  0  0  0  0
   -0.0544    0.0324   -0.0458 C   0  0  0  0  0  0
   -0.9477    1.1118   -0.0505 C   0  0  0  0  0  0
   -2.2243    0.5903    0.0069 N   0  0  0  0  0  0
   -0.6796    2.5263   -0.2090 C   0  0  0  0  0  0
   -1.6415    3.3402    0.2707 N   0  0  0  0  0  0
    0.3631    2.9303   -0.7262 O   0  0  0  0  0  0
   -1.6214    4.8038    0.2406 C   0  0  0  0  0  0
   -1.7430    5.4348   -1.1724 C   0  0  0  0  0  0
   -1.7763    6.9760   -1.1612 C   0  0  0  0  0  0
   -2.8213    7.5320   -0.1808 C   0  0  0  0  0  0
   -2.6019    6.9809    1.2369 C   0  0  0  0  0  0
   -2.5891    5.4402    1.2676 C   0  0  0  0  0  0
   -4.2884   -1.4047    0.1916 H   0  0  0  0  0  0
    0.4938   -2.8819    0.1180 H   0  0  0  0  0  0
   -1.3399   -4.5229    0.2797 H   0  0  0  0  0  0
   -3.6788   -3.8020    0.3148 H   0  0  0  0  0  0
   -3.0418    1.1824   -0.0148 H   0  0  0  0  0  0
   -2.4883    2.9206    0.6244 H   0  0  0  0  0  0
   -0.6298    5.0982    0.5941 H   0  0  0  0  0  0
   -0.9230    5.1038   -1.8109 H   0  0  0  0  0  0
   -2.6658    5.0828   -1.6360 H   0  0  0  0  0  0
   -0.7900    7.3550   -0.8893 H   0  0  0  0  0  0
   -1.9758    7.3487   -2.1666 H   0  0  0  0  0  0
   -2.7756    8.6216   -0.1669 H   0  0  0  0  0  0
   -3.8235    7.2722   -0.5248 H   0  0  0  0  0  0
   -1.6558    7.3579    1.6285 H   0  0  0  0  0  0
   -3.3770    7.3577    1.9054 H   0  0  0  0  0  0
   -3.6027    5.0953    1.0564 H   0  0  0  0  0  0
   -2.3437    5.1026    2.2757 H   0  0  0  0  0  0
    1.9153   -1.4601   -2.1840 C   0  0  0  0  0  0
    2.2011   -0.5863   -0.9804 C   0  0  0  0  0  0
    1.4067    0.0585   -0.1117 C   0  0  0  0  0  0
    2.2421    0.7284    0.8585 C   0  0  0  0  0  0
    3.6554    0.4197    0.3908 C   0  0  0  0  0  0
    3.5153   -0.4088   -0.7495 O   0  0  0  0  0  0
    1.8650    1.3895    1.8254 O   0  0  0  0  0  0
    0.8448   -1.5212   -2.3799 H   0  0  0  0  0  0
    2.2933   -2.4687   -2.0169 H   0  0  0  0  0  0
    2.3997   -1.0508   -3.0706 H   0  0  0  0  0  0
    4.1826    1.3372    0.1286 H   0  0  0  0  0  0
    4.2174   -0.0952    1.1700 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 37  1  0  0  0
 37 41  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 39 42  2  0  0  0
 39 40  1  0  0  0
 40 46  1  0  0  0
 40 47  1  0  0  0
 40 41  1  0  0  0
M  END
> <s_m_entry_id>
7441

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34139.0843882988

> <r_psp_Prime_Solv_GB>
-5194.7368399928

> <r_psp_Prime_Coulomb>
-26479.3604005377

> <r_psp_Prime_vdW>
-4063.07168607205

> <r_psp_Prime_Covalent>
4417.81355723204

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.37841460956

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.098070331194

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.206589469968

> <r_psp_Prime_Bond_SGB>
49985.1333337703

> <r_psp_Prime_Angle_Covalent>
2222.13491048865

> <r_psp_Prime_Angle_SGB>
-21659.1632343055

> <r_psp_Prime_Torsion_Covalent>
1728.47205727341

> <r_psp_Prime_NB14_LJ>
4236.99981939922

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25558.6929146121

> <r_psp_Prime_NB14_SGB>
-15628.683712184

> <r_psp_Prime_NBShort_LJ>
-7884.8488075345

> <r_psp_Prime_NBShort_Lipo>
-2173.37841460956

> <r_psp_Prime_NBShort_Elec>
-53056.1812507767

> <r_psp_Prime_NBShort_SGB>
18026.9512569971

> <r_psp_Prime_NBLong_LJ>
-415.222697936766

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.12793562695

> <r_psp_Prime_NBLong_SGB>
-1168.27700309428

> <r_psp_Prime_Self_SGB>
-34750.6974811764

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
365

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKEMoPUMzW0NIM10pQyg9TylbQ0gyXU8zKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0121

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0121

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
26.693286

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,194494400-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
715

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.29477157881323

> <r_i_glide_ligand_efficiency>
-0.331790863152529

> <r_i_glide_ligand_efficiency_sa>
-0.970162368194009

> <r_i_glide_ligand_efficiency_ln>
-1.96610943842424

> <r_i_glide_gscore>
-8.29477157881323

> <r_i_glide_evdw>
-45.0034790039062

> <r_i_glide_ecoul>
-1.32052636146545

> <r_i_glide_energy>
-46.3240053653717

> <r_i_glide_einternal>
1.65405488014221

> <r_i_glide_emodel>
-65.8866217510877

> <i_i_glide_confnum>
10

> <i_i_glide_posenum>
377

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
194494400

> <s_rge_R1_s_m_title>
194494400

> <s_rge_R1_s_m_entry_id>
16509

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.292

> <s_rge_R1_s_m_smiles>
[*]c1c(C)occ1O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
208

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
292

> <r_rge_R1_r_sd_MW>
98.0999

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
33.37

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.5844

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1cc(co1)O

> <i_rge_R1_i_sd_canvasUID>
237

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1cc(co1)O

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
82db3733ca70887d4534af02759b88b8d22301662ce828429dd2bcba

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-43.7463835520539

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.09805944253822

> <r_psp_MMGBSA_dG_Bind_Covalent>
7.36319689885204

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.000465248013256314

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.442366423656

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
24.5271394239417

> <r_psp_MMGBSA_dG_Bind_vdW>
-49.0958287605467

> <r_psp_Lig_Strain_Energy>
6.23177253774412

> <r_psp_Lig_Strain_Coulomb>
-1.71366779425801

> <r_psp_Lig_Strain_Covalent>
7.36339776696439

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0324340387103308

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.355087346829805

> <r_psp_Lig_Strain_vdW>
0.259389256918286

> <r_psp_Ligand_Energy>
-0.0869640129741356

> <r_psp_Ligand_Coulomb>
-15.3465271521632

> <r_psp_Ligand_Covalent>
20.0438345117751

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.4114158484257

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.7121990541503

> <r_psp_Ligand_vdW>
9.33934352998995

> <r_psp_Complex_Energy>
-34139.0843882988

> <r_psp_Complex_Coulomb>
-26479.3604005377

> <r_psp_Complex_Covalent>
4417.81355723204

> <r_psp_Complex_Hbond>
-550.098070331194

> <r_psp_Complex_Lipo>
-2173.37841460956

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5194.7368399928

> <r_psp_Complex_vdW>
-4063.07168607205

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.9781560897463

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.38439164832016

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00046524801302894

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.4099323849409

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
24.1720520771141

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.3552180174697

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.74985534208216

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.62478301312323

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.3692038751628

> <r_i_glide_lipo>
-3.91182870847402

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.59526862505965

> <r_i_glide_erotb>
0.66057865913557

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1401

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   338.405

> <r_qp_dipole>
     5.602

> <r_qp_SASA>
   625.259

> <r_qp_FOSA>
   376.948

> <r_qp_FISA>
    85.753

> <r_qp_PISA>
   162.558

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1096.112

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.250

> <r_qp_dip^2/V>
   0.0286348

> <r_qp_ACxDN^.5/SA>
   0.0118745

> <r_qp_glob>
   0.8222582

> <r_qp_QPpolrz>
    37.981

> <r_qp_QPlogPC16>
    10.583

> <r_qp_QPlogPoct>
    18.304

> <r_qp_QPlogPw>
    10.572

> <r_qp_QPlogPo/w>
     3.413

> <r_qp_QPlogS>
    -5.375

> <r_qp_CIQPlogS>
    -4.696

> <r_qp_QPlogHERG>
    -5.183

> <r_qp_QPPCaco>
  1523.016

> <r_qp_QPlogBB>
    -0.403

> <r_qp_QPPMDCK>
   779.529

> <r_qp_QPlogKp>
    -2.335

> <r_qp_IP(eV)>
     8.294

> <r_qp_EA(eV)>
     0.463

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.456

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    84.518

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
7

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0065923647337892

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,194624973
                    3D
 Structure written by MMmdl.
 51 54  0  0  1  0            999 V2000
   -3.2010   -1.6488    0.1402 C   0  0  0  0  0  0
   -2.1008   -0.7855    0.0901 C   0  0  0  0  0  0
   -0.7731   -1.2473   -0.1305 C   0  0  0  0  0  0
   -0.5678   -2.6273   -0.3106 C   0  0  0  0  0  0
   -1.6609   -3.4904   -0.2636 C   0  0  0  0  0  0
   -2.9475   -3.0082   -0.0413 C   0  0  0  0  0  0
    0.0916   -0.0943   -0.1123 C   0  0  0  0  0  0
   -0.7240    1.0333    0.1010 C   0  0  0  0  0  0
   -2.0205    0.5808    0.2187 N   0  0  0  0  0  0
   -0.4329    2.4530    0.1625 C   0  0  0  0  0  0
    0.8718    2.7749    0.1140 N   0  0  0  0  0  0
   -1.3366    3.2856    0.2662 O   0  0  0  0  0  0
    1.4329    4.1272    0.1281 C   0  0  0  0  0  0
    1.2888    4.9029   -1.2062 C   0  0  0  0  0  0
    1.9414    6.2991   -1.1830 C   0  0  0  0  0  0
    1.5036    7.1292    0.0348 C   0  0  0  0  0  0
    1.7832    6.3816    1.3490 C   0  0  0  0  0  0
    1.1203    4.9902    1.3814 C   0  0  0  0  0  0
   -4.2051   -1.2877    0.3083 H   0  0  0  0  0  0
    0.4228   -3.0194   -0.4862 H   0  0  0  0  0  0
   -1.5077   -4.5507   -0.4027 H   0  0  0  0  0  0
   -3.7719   -3.7056   -0.0113 H   0  0  0  0  0  0
   -2.7887    1.2183    0.3722 H   0  0  0  0  0  0
    1.4870    2.0617   -0.2503 H   0  0  0  0  0  0
    2.5036    3.9352    0.2179 H   0  0  0  0  0  0
    1.7097    4.3214   -2.0278 H   0  0  0  0  0  0
    0.2280    5.0352   -1.4248 H   0  0  0  0  0  0
    3.0269    6.1892   -1.1730 H   0  0  0  0  0  0
    1.7008    6.8345   -2.1024 H   0  0  0  0  0  0
    2.0213    8.0891    0.0357 H   0  0  0  0  0  0
    0.4389    7.3564   -0.0395 H   0  0  0  0  0  0
    2.8609    6.2719    1.4802 H   0  0  0  0  0  0
    1.4353    6.9768    2.1943 H   0  0  0  0  0  0
    0.0439    5.1475    1.4564 H   0  0  0  0  0  0
    1.4260    4.4645    2.2870 H   0  0  0  0  0  0
    1.9825    0.1203   -1.6075 C   0  0  0  0  0  0
    1.4530   -0.2309   -0.2922 N   0  0  0  0  0  0
    2.3858   -0.0127    0.8261 C   0  0  1  0  0  0
    2.0366   -0.6883    2.1709 C   0  0  0  0  0  0
    2.9769   -1.8420    1.7996 C   0  0  1  0  0  0
    2.4006   -2.9022    1.2308 F   0  0  0  0  0  0
    3.6733   -0.8675    0.8406 C   0  0  0  0  0  0
    1.5232   -0.4780   -2.3953 H   0  0  0  0  0  0
    3.0424   -0.1212   -1.6676 H   0  0  0  0  0  0
    1.9320    1.1912   -1.8034 H   0  0  0  0  0  0
    2.5770    1.0566    0.9082 H   0  0  0  0  0  0
    2.3712   -0.1180    3.0395 H   0  0  0  0  0  0
    0.9899   -0.9503    2.3293 H   0  0  0  0  0  0
    3.6005   -2.2071    2.6163 H   0  0  0  0  0  0
    3.9990   -1.2908   -0.1096 H   0  0  0  0  0  0
    4.5266   -0.3547    1.2886 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 38 42  1  0  0  0
 38 39  1  0  0  0
 38 46  1  0  0  0
 39 40  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 49  1  0  0  0
 42 50  1  0  0  0
 42 51  1  0  0  0
M  END
> <s_m_entry_id>
7703

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34104.485171022

> <r_psp_Prime_Solv_GB>
-5186.74037126555

> <r_psp_Prime_Coulomb>
-26482.3146145528

> <r_psp_Prime_vdW>
-4050.54238876605

> <r_psp_Prime_Covalent>
4438.60735052569

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.12273261682

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.119880358965

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.951741852282

> <r_psp_Prime_Bond_SGB>
49964.5706368308

> <r_psp_Prime_Angle_Covalent>
2224.89915693942

> <r_psp_Prime_Angle_SGB>
-21653.5974412762

> <r_psp_Prime_Torsion_Covalent>
1745.75645173398

> <r_psp_Prime_NB14_LJ>
4239.65343531435

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25547.1004874176

> <r_psp_Prime_NB14_SGB>
-15616.8707610938

> <r_psp_Prime_NBShort_LJ>
-7875.6069632504

> <r_psp_Prime_NBShort_Lipo>
-2177.12273261682

> <r_psp_Prime_NBShort_Elec>
-53046.9972018955

> <r_psp_Prime_NBShort_SGB>
18016.9614002003

> <r_psp_Prime_NBLong_LJ>
-414.58886083

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.58209992519

> <r_psp_Prime_NBLong_SGB>
-1161.80455885669

> <r_psp_Prime_Self_SGB>
-34735.9996470699

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
627

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oW0NIM10pW0NASF0zW0NIMl1bQ0BASF0oRilbQ0gyXTMpYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0022

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0022

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
52.73366

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,194624973-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
721

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.54045903349333

> <r_i_glide_ligand_efficiency>
-0.341618361339733

> <r_i_glide_ligand_efficiency_sa>
-0.998898147184815

> <r_i_glide_ligand_efficiency_ln>
-2.02434472784231

> <r_i_glide_gscore>
-8.54045903349333

> <r_i_glide_evdw>
-39.1243362426758

> <r_i_glide_ecoul>
-0.583518087863922

> <r_i_glide_energy>
-39.7078543305397

> <r_i_glide_einternal>
9.17730331420898

> <r_i_glide_emodel>
-53.1748947155136

> <i_i_glide_confnum>
276

> <i_i_glide_posenum>
314

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
194624973

> <s_rge_R1_s_m_title>
194624973

> <s_rge_R1_s_m_entry_id>
16513

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.293

> <s_rge_R1_s_m_smiles>
[*]N(C)[C@H]1C[C@H](F)C1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
209

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
293

> <r_rge_R1_r_sd_MW>
103.138

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
12.03

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.1856

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CN[C@H]1C[C@H](F)C1

> <i_rge_R1_i_sd_canvasUID>
238

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CN[C@H]1C[C@H](F)C1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
d1f19cb3f1d2f22a2b0e7c5bd0de5cbfea480fcacdf8ff47561c7fe3

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-34.0162776959696

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-2.85722175612682

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.4528231490458

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0222752757839544

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.762603296213

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
27.1289157123747

> <r_psp_MMGBSA_dG_Bind_vdW>
-39.9559162291816

> <r_psp_Lig_Strain_Energy>
11.1690631590572

> <r_psp_Lig_Strain_Coulomb>
1.2750902623071

> <r_psp_Lig_Strain_Covalent>
6.45302401715915

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0243947136110481

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.20766984210782

> <r_psp_Lig_Strain_vdW>
4.67301343530977

> <r_psp_Ligand_Energy>
24.7821474077438

> <r_psp_Ligand_Coulomb>
-20.5415788536427

> <r_psp_Ligand_Covalent>
41.7480015552311

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.8354969831301

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-7.31750661533539

> <r_psp_Ligand_vdW>
12.7287283046208

> <r_psp_Complex_Energy>
-34104.485171022

> <r_psp_Complex_Coulomb>
-26482.3146145528

> <r_psp_Complex_Covalent>
4438.60735052569

> <r_psp_Complex_Hbond>
-550.119880358965

> <r_psp_Complex_Lipo>
-2177.12273261682

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5186.74037126555

> <r_psp_Complex_vdW>
-4050.54238876605

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-45.1853408549796

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.13231201847157

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.022275275783727

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.7382085825971

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.3365855544844

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-44.6289296644959

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.36065110783878

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.04097666175818

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.06287719952798

> <r_i_glide_lipo>
-4.79853952223877

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.50254165426728

> <r_i_glide_erotb>
0.804366668326105

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1008

> <s_rge_R1_s_st_AtomNumChirality_1>
3_ANR_2_4_7_12

> <s_rge_R1_s_st_AtomNumChirality_2>
5_ANS_4_6_7_15

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   343.443

> <r_qp_dipole>
     3.308

> <r_qp_SASA>
   608.086

> <r_qp_FOSA>
   381.003

> <r_qp_FISA>
    52.352

> <r_qp_PISA>
   150.426

> <r_qp_WPSA>
    24.306

> <r_qp_volume>
  1120.269

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0097684

> <r_qp_ACxDN^.5/SA>
   0.0081399

> <r_qp_glob>
   0.8578565

> <r_qp_QPpolrz>
    37.547

> <r_qp_QPlogPC16>
    10.382

> <r_qp_QPlogPoct>
    16.954

> <r_qp_QPlogPw>
     8.065

> <r_qp_QPlogPo/w>
     4.040

> <r_qp_QPlogS>
    -4.154

> <r_qp_CIQPlogS>
    -3.888

> <r_qp_QPlogHERG>
    -5.276

> <r_qp_QPPCaco>
   787.678

> <r_qp_QPlogBB>
     0.306

> <r_qp_QPPMDCK>
   574.572

> <r_qp_QPlogKp>
    -3.633

> <r_qp_IP(eV)>
     8.307

> <r_qp_EA(eV)>
     0.453

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.747

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
    24.306

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    46.363

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0056144233879778

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,194624973
                    3D
 Structure written by MMmdl.
 51 54  0  0  1  0            999 V2000
   -3.3382   -1.4001   -0.1175 C   0  0  0  0  0  0
   -2.1955   -0.5931   -0.0873 C   0  0  0  0  0  0
   -0.8757   -1.1296   -0.0842 C   0  0  0  0  0  0
   -0.7270   -2.5290   -0.1113 C   0  0  0  0  0  0
   -1.8627   -3.3356   -0.1415 C   0  0  0  0  0  0
   -3.1385   -2.7799   -0.1447 C   0  0  0  0  0  0
    0.0379   -0.0116   -0.0469 C   0  0  0  0  0  0
   -0.7393    1.1580   -0.0387 C   0  0  0  0  0  0
   -2.0621    0.7754   -0.0591 N   0  0  0  0  0  0
   -0.3659    2.5593   -0.0362 C   0  0  0  0  0  0
    0.9580    2.7966    0.0093 N   0  0  0  0  0  0
   -1.2168    3.4513   -0.0677 O   0  0  0  0  0  0
    1.6016    4.1103   -0.0073 C   0  0  0  0  0  0
    3.0410    4.0817    0.5612 C   0  0  0  0  0  0
    3.7497    5.4499    0.5220 C   0  0  0  0  0  0
    3.6925    6.0957   -0.8717 C   0  0  0  0  0  0
    2.2434    6.2168   -1.3702 C   0  0  0  0  0  0
    1.5066    4.8629   -1.3613 C   0  0  0  0  0  0
   -4.3341   -0.9820   -0.1211 H   0  0  0  0  0  0
    0.2526   -2.9827   -0.1053 H   0  0  0  0  0  0
   -1.7516   -4.4099   -0.1623 H   0  0  0  0  0  0
   -3.9967   -3.4356   -0.1691 H   0  0  0  0  0  0
   -2.8087    1.4556   -0.0591 H   0  0  0  0  0  0
    1.5788    2.0010   -0.0331 H   0  0  0  0  0  0
    1.0480    4.7301    0.7027 H   0  0  0  0  0  0
    3.0347    3.7106    1.5871 H   0  0  0  0  0  0
    3.6377    3.3805   -0.0248 H   0  0  0  0  0  0
    3.2846    6.1179    1.2486 H   0  0  0  0  0  0
    4.7881    5.3377    0.8366 H   0  0  0  0  0  0
    4.1595    7.0809   -0.8443 H   0  0  0  0  0  0
    4.2749    5.5005   -1.5767 H   0  0  0  0  0  0
    1.7030    6.9251   -0.7404 H   0  0  0  0  0  0
    2.2312    6.6375   -2.3764 H   0  0  0  0  0  0
    1.9443    4.2378   -2.1412 H   0  0  0  0  0  0
    0.4635    5.0244   -1.6363 H   0  0  0  0  0  0
    2.0754   -0.7754   -1.1747 C   0  0  0  0  0  0
    1.4115   -0.1558   -0.0322 N   0  0  0  0  0  0
    2.1947   -0.2081    1.2101 C   0  0  1  0  0  0
    1.6987    0.5822    2.4361 C   0  0  0  0  0  0
    2.2448   -0.5693    3.2964 C   0  0  2  0  0  0
    3.4989   -0.4238    3.7302 F   0  0  0  0  0  0
    2.0648   -1.4768    2.0681 C   0  0  0  0  0  0
    1.9120   -1.8523   -1.2072 H   0  0  0  0  0  0
    3.1562   -0.6527   -1.0949 H   0  0  0  0  0  0
    1.8024   -0.2835   -2.1089 H   0  0  0  0  0  0
    3.2321    0.0228    0.9573 H   0  0  0  0  0  0
    2.1607    1.5586    2.5833 H   0  0  0  0  0  0
    0.6154    0.6943    2.5120 H   0  0  0  0  0  0
    1.6291   -0.8327    4.1571 H   0  0  0  0  0  0
    1.0852   -1.9564    2.0303 H   0  0  0  0  0  0
    2.8320   -2.2339    1.9047 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 38 42  1  0  0  0
 38 39  1  0  0  0
 38 46  1  0  0  0
 39 40  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 49  1  0  0  0
 42 50  1  0  0  0
 42 51  1  0  0  0
M  END
> <s_m_entry_id>
7706

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34113.8923871447

> <r_psp_Prime_Solv_GB>
-5193.05829196673

> <r_psp_Prime_Coulomb>
-26484.462863184

> <r_psp_Prime_vdW>
-4054.64133508205

> <r_psp_Prime_Covalent>
4442.52650407067

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.90516741981

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.098699575246

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.340421262566

> <r_psp_Prime_Bond_SGB>
49964.7656484446

> <r_psp_Prime_Angle_Covalent>
2228.05801564808

> <r_psp_Prime_Angle_SGB>
-21654.3983721739

> <r_psp_Prime_Torsion_Covalent>
1747.12806716003

> <r_psp_Prime_NB14_LJ>
4242.49523041025

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25545.7717902305

> <r_psp_Prime_NB14_SGB>
-15618.1470826342

> <r_psp_Prime_NBShort_LJ>
-7882.12048742312

> <r_psp_Prime_NBShort_Lipo>
-2177.90516741981

> <r_psp_Prime_NBShort_Elec>
-53049.5104966158

> <r_psp_Prime_NBShort_SGB>
18017.7035132104

> <r_psp_Prime_NBLong_LJ>
-415.016078069184

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.27584320137

> <r_psp_Prime_NBLong_SGB>
-1166.56471470961

> <r_psp_Prime_Self_SGB>
-34736.4172841041

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
630

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oW0NIM10pW0NASF0zW0NIMl1bQ0BIXShGKVtDSDJdMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0022

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0022

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
46.741149

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,194624973-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
722

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.6940540284707

> <r_i_glide_ligand_efficiency>
-0.347762161138828

> <r_i_glide_ligand_efficiency_sa>
-1.01686272675812

> <r_i_glide_ligand_efficiency_ln>
-2.06075134452252

> <r_i_glide_gscore>
-8.6940540284707

> <r_i_glide_evdw>
-34.0843849182129

> <r_i_glide_ecoul>
-0.967330932617188

> <r_i_glide_energy>
-35.0517158508301

> <r_i_glide_einternal>
2.55663919448853

> <r_i_glide_emodel>
-51.573431452147

> <i_i_glide_confnum>
150

> <i_i_glide_posenum>
387

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
194624973

> <s_rge_R1_s_m_title>
194624973

> <s_rge_R1_s_m_entry_id>
16513

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.293

> <s_rge_R1_s_m_smiles>
[*]N(C)[C@H]1C[C@H](F)C1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
209

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
293

> <r_rge_R1_r_sd_MW>
103.138

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
12.03

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.1856

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CN[C@H]1C[C@H](F)C1

> <i_rge_R1_i_sd_canvasUID>
238

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CN[C@H]1C[C@H](F)C1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
cefef8d9b623c2290b1d6ff2f3dd7f061053e2f29753a3567995c137

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-44.7273783906421

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.07755438196182

> <r_psp_MMGBSA_dG_Bind_Covalent>
7.66470535906319

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00109449206490808

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.2781708259631

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
21.0423701779382

> <r_psp_MMGBSA_dG_Bind_vdW>
-44.0776342275685

> <r_psp_Lig_Strain_Energy>
11.3207559950433

> <r_psp_Lig_Strain_Coulomb>
-0.314729492118452

> <r_psp_Lig_Strain_Covalent>
7.66490622717723

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0508410632097771

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.603832596514891

> <r_psp_Lig_Strain_vdW>
4.52357079328966

> <r_psp_Ligand_Energy>
26.0860319797393

> <r_psp_Ligand_Coulomb>
-21.4694948590284

> <r_psp_Ligand_Covalent>
44.4552728901978

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.10236425636449

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-7.54888178207658

> <r_psp_Ligand_vdW>
12.751499987011

> <r_psp_Complex_Energy>
-34113.8923871447

> <r_psp_Complex_Coulomb>
-26484.462863184

> <r_psp_Complex_Covalent>
4442.52650407067

> <r_psp_Complex_Hbond>
-550.098699575246

> <r_psp_Complex_Lipo>
-2177.90516741981

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5193.05829196673

> <r_psp_Complex_vdW>
-4054.64133508205

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-56.0481343856372

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.76282488988363

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00109449206468071

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.3290118891678

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
21.6462027744547

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.6012050208628

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.78909513562568

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.68364270343853

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.6017290499512

> <r_i_glide_lipo>
-5.33290331121357

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.31619849978001

> <r_i_glide_erotb>
0.804366668326105

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
711

> <s_rge_R1_s_st_AtomNumChirality_1>
3_ANR_2_4_7_12

> <s_rge_R1_s_st_AtomNumChirality_2>
5_ANS_4_6_7_15

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   343.443

> <r_qp_dipole>
     2.336

> <r_qp_SASA>
   613.855

> <r_qp_FOSA>
   362.431

> <r_qp_FISA>
    57.089

> <r_qp_PISA>
   152.834

> <r_qp_WPSA>
    41.500

> <r_qp_volume>
  1116.256

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0048872

> <r_qp_ACxDN^.5/SA>
   0.0080634

> <r_qp_glob>
   0.8477651

> <r_qp_QPpolrz>
    37.410

> <r_qp_QPlogPC16>
    10.265

> <r_qp_QPlogPoct>
    16.914

> <r_qp_QPlogPw>
     8.133

> <r_qp_QPlogPo/w>
     4.046

> <r_qp_QPlogS>
    -4.330

> <r_qp_CIQPlogS>
    -3.888

> <r_qp_QPlogHERG>
    -5.450

> <r_qp_QPPCaco>
   710.267

> <r_qp_QPlogBB>
     0.293

> <r_qp_QPPMDCK>
   638.219

> <r_qp_QPlogKp>
    -3.712

> <r_qp_IP(eV)>
     8.354

> <r_qp_EA(eV)>
     0.545

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.732

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
    41.500

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    48.450

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00311794687409673

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,194829019
                    3D
 Structure written by MMmdl.
 52 55  0  0  1  0            999 V2000
   -3.3127   -1.5462   -0.1450 C   0  0  0  0  0  0
   -2.1745   -0.7325   -0.1299 C   0  0  0  0  0  0
   -0.8546   -1.2628   -0.0894 C   0  0  0  0  0  0
   -0.6956   -2.6599   -0.0627 C   0  0  0  0  0  0
   -1.8265   -3.4738   -0.0763 C   0  0  0  0  0  0
   -3.1054   -2.9253   -0.1171 C   0  0  0  0  0  0
    0.0559   -0.1466   -0.0869 C   0  0  0  0  0  0
   -0.7214    1.0251   -0.1125 C   0  0  0  0  0  0
   -2.0431    0.6365   -0.1496 N   0  0  0  0  0  0
   -0.3617    2.4288   -0.1417 C   0  0  0  0  0  0
    0.9507    2.6860   -0.0052 N   0  0  0  0  0  0
   -1.2174    3.3082   -0.2655 O   0  0  0  0  0  0
    1.5796    4.0069   -0.0180 C   0  0  0  0  0  0
    2.9989    4.0017    0.6003 C   0  0  0  0  0  0
    3.6915    5.3785    0.5726 C   0  0  0  0  0  0
    3.6729    6.0122   -0.8279 C   0  0  0  0  0  0
    2.2400    6.1113   -1.3745 C   0  0  0  0  0  0
    1.5220    4.7476   -1.3811 C   0  0  0  0  0  0
   -4.3105   -1.1341   -0.1763 H   0  0  0  0  0  0
    0.2898   -3.1011   -0.0286 H   0  0  0  0  0  0
   -1.7090   -4.5474   -0.0547 H   0  0  0  0  0  0
   -3.9600   -3.5859   -0.1274 H   0  0  0  0  0  0
   -2.7913    1.3144   -0.1838 H   0  0  0  0  0  0
    1.5825    1.8983    0.0055 H   0  0  0  0  0  0
    0.9935    4.6254    0.6668 H   0  0  0  0  0  0
    2.9611    3.6379    1.6283 H   0  0  0  0  0  0
    3.6241    3.3035    0.0409 H   0  0  0  0  0  0
    3.1943    6.0464    1.2778 H   0  0  0  0  0  0
    4.7202    5.2826    0.9219 H   0  0  0  0  0  0
    4.1266    7.0033   -0.7935 H   0  0  0  0  0  0
    4.2854    5.4187   -1.5085 H   0  0  0  0  0  0
    1.6695    6.8156   -0.7670 H   0  0  0  0  0  0
    2.2555    6.5267   -2.3829 H   0  0  0  0  0  0
    1.9946    4.1225   -2.1405 H   0  0  0  0  0  0
    0.4875    4.8944   -1.6938 H   0  0  0  0  0  0
    2.1820   -0.1297   -1.2842 C   0  0  0  0  0  0
    1.4209   -0.3438   -0.0584 N   0  0  0  0  0  0
    2.2049   -0.1704    1.1687 C   0  0  0  0  0  0
    1.5661   -0.7776    2.4364 C   0  0  2  0  0  0
    2.4365   -0.7514    3.6983 C   0  0  0  0  0  0
    2.4028   -2.2826    3.6654 C   0  0  0  0  0  0
    1.6110   -2.2668    2.4032 O   0  0  0  0  0  0
    1.7945   -0.7338   -2.1053 H   0  0  0  0  0  0
    3.2082   -0.4723   -1.1467 H   0  0  0  0  0  0
    2.2662    0.9257   -1.5425 H   0  0  0  0  0  0
    3.2068   -0.5811    1.0346 H   0  0  0  0  0  0
    2.3333    0.8973    1.3443 H   0  0  0  0  0  0
    0.5346   -0.4503    2.5781 H   0  0  0  0  0  0
    3.4281   -0.3182    3.5624 H   0  0  0  0  0  0
    1.9496   -0.3032    4.5646 H   0  0  0  0  0  0
    3.3592   -2.7730    3.4798 H   0  0  0  0  0  0
    1.8161   -2.7620    4.4502 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 38 46  1  0  0  0
 38 47  1  0  0  0
 39 42  1  0  0  0
 39 40  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
 41 42  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
M  END
> <s_m_entry_id>
7364

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34116.5762946029

> <r_psp_Prime_Solv_GB>
-5190.34919049535

> <r_psp_Prime_Coulomb>
-26470.4488878833

> <r_psp_Prime_vdW>
-4051.7897711399

> <r_psp_Prime_Covalent>
4417.96009222718

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.56482994235

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.13117338169

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
469.04995596402

> <r_psp_Prime_Bond_SGB>
49968.578892935

> <r_psp_Prime_Angle_Covalent>
2227.22851785899

> <r_psp_Prime_Angle_SGB>
-21652.6507997908

> <r_psp_Prime_Torsion_Covalent>
1721.68161840416

> <r_psp_Prime_NB14_LJ>
4238.92734531798

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25551.8827099699

> <r_psp_Prime_NB14_SGB>
-15618.1724751179

> <r_psp_Prime_NBShort_LJ>
-7875.83152412936

> <r_psp_Prime_NBShort_Lipo>
-2175.56482994235

> <r_psp_Prime_NBShort_Elec>
-53038.6772342428

> <r_psp_Prime_NBShort_SGB>
18015.8072728942

> <r_psp_Prime_NBLong_LJ>
-414.885592328526

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.34563638962

> <r_psp_Prime_NBLong_SGB>
-1165.21683835878

> <r_psp_Prime_Self_SGB>
-34738.6952430571

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
288

> <i_lp_mmshare_version>
53156

> <s_epik_input>
TzFbQ0gyXVtDSDJdW0NASF0xW0NIMl1OKFtDSDNdKWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0007

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0007

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
30.987641

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,194829019-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
725

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.18580871117653

> <r_i_glide_ligand_efficiency>
-0.327432348447061

> <r_i_glide_ligand_efficiency_sa>
-0.957417993896633

> <r_i_glide_ligand_efficiency_ln>
-1.9402819734407

> <r_i_glide_gscore>
-8.18580871117653

> <r_i_glide_evdw>
-40.9744758605957

> <r_i_glide_ecoul>
-0.536052405834198

> <r_i_glide_energy>
-41.5105282664299

> <r_i_glide_einternal>
8.89420890808105

> <r_i_glide_emodel>
-56.0433572683081

> <i_i_glide_confnum>
119

> <i_i_glide_posenum>
180

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
194829019

> <s_rge_R1_s_m_title>
194829019

> <s_rge_R1_s_m_entry_id>
16515

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.294

> <s_rge_R1_s_m_smiles>
[*]N(C)C[C@H]1CCO1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
210

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
294

> <r_rge_R1_r_sd_MW>
101.1469

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
21.26

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.437

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CNC[C@H]1CCO1

> <i_rge_R1_i_sd_canvasUID>
239

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CNC[C@H]1CCO1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
2e3f5bc43a393904c01665cd35b9fa1c68a88f93b5f67cd0264c6ad9

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-38.9537849330445

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.86813945240283

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.12621192463212

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0335682985095218

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.4494655796861

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
26.1939161118235

> <r_psp_MMGBSA_dG_Bind_vdW>
-40.9227396388123

> <r_psp_Lig_Strain_Energy>
9.57355329011065

> <r_psp_Lig_Strain_Coulomb>
0.946877933721456

> <r_psp_Lig_Strain_Covalent>
4.12641279274558

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0139700452044664

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.225471404973675

> <r_psp_Lig_Strain_vdW>
4.73970401382171

> <r_psp_Ligand_Energy>
17.6285310638936

> <r_psp_Ligand_Coulomb>
-6.66493448787173

> <r_psp_Ligand_Covalent>
23.4273544811338

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.59073202518523

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.99132624458183

> <r_psp_Ligand_vdW>
12.4481693403987

> <r_psp_Complex_Energy>
-34116.5762946029

> <r_psp_Complex_Coulomb>
-26470.4488878833

> <r_psp_Complex_Covalent>
4417.96009222718

> <r_psp_Complex_Hbond>
-550.13117338169

> <r_psp_Complex_Lipo>
-2175.56482994235

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.34919049535

> <r_psp_Complex_vdW>
-4051.7897711399

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.5273382231026

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.81501738616498

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0335682985092944

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.435495534477

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
26.4193875167994

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-45.6624436526386

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.55815139732178

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.33722709598267

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.23321437986657

> <r_i_glide_lipo>
-4.72281304544711

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.30911148124196

> <r_i_glide_erotb>
0.975247469417461

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1605

> <s_rge_R1_s_st_Chirality_1>
4_R_7_3_5_14

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   341.452

> <r_qp_dipole>
     4.474

> <r_qp_SASA>
   628.667

> <r_qp_FOSA>
   412.688

> <r_qp_FISA>
    60.387

> <r_qp_PISA>
   155.592

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1144.055

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0174966

> <r_qp_ACxDN^.5/SA>
   0.0123725

> <r_qp_glob>
   0.8414767

> <r_qp_QPpolrz>
    37.906

> <r_qp_QPlogPC16>
    10.827

> <r_qp_QPlogPoct>
    18.109

> <r_qp_QPlogPw>
     9.945

> <r_qp_QPlogPo/w>
     3.267

> <r_qp_QPlogS>
    -3.651

> <r_qp_CIQPlogS>
    -3.188

> <r_qp_QPlogHERG>
    -5.565

> <r_qp_QPPCaco>
   660.925

> <r_qp_QPlogBB>
     0.092

> <r_qp_QPPMDCK>
   349.813

> <r_qp_QPlogKp>
    -3.667

> <r_qp_IP(eV)>
     8.253

> <r_qp_EA(eV)>
     0.386

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.423

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    96.548

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    59.284

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0164345885071738

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,194829019
                    3D
 Structure written by MMmdl.
 52 55  0  0  1  0            999 V2000
   -3.1105   -1.7925    0.3143 C   0  0  0  0  0  0
   -2.0112   -0.9335    0.2056 C   0  0  0  0  0  0
   -0.6688   -1.3860    0.3499 C   0  0  0  0  0  0
   -0.4464   -2.7504    0.6081 C   0  0  0  0  0  0
   -1.5393   -3.6075    0.7227 C   0  0  0  0  0  0
   -2.8410   -3.1354    0.5783 C   0  0  0  0  0  0
    0.1888   -0.2450    0.1594 C   0  0  0  0  0  0
   -0.6420    0.8717   -0.0215 C   0  0  0  0  0  0
   -1.9419    0.4170   -0.0494 N   0  0  0  0  0  0
   -0.3300    2.2558   -0.2918 C   0  0  0  0  0  0
    0.8384    2.6735    0.2293 N   0  0  0  0  0  0
   -1.0980    2.9737   -0.9352 O   0  0  0  0  0  0
    1.3901    4.0265    0.1397 C   0  0  0  0  0  0
    1.6680    4.5596   -1.2925 C   0  0  0  0  0  0
    2.2968    5.9667   -1.3108 C   0  0  0  0  0  0
    1.5051    6.9691   -0.4546 C   0  0  0  0  0  0
    1.3516    6.4691    0.9912 C   0  0  0  0  0  0
    0.7096    5.0696    1.0628 C   0  0  0  0  0  0
   -4.1253   -1.4407    0.2004 H   0  0  0  0  0  0
    0.5574   -3.1341    0.7158 H   0  0  0  0  0  0
   -1.3737   -4.6561    0.9231 H   0  0  0  0  0  0
   -3.6644   -3.8286    0.6703 H   0  0  0  0  0  0
   -2.7178    1.0423   -0.2146 H   0  0  0  0  0  0
    1.2253    2.1006    0.9651 H   0  0  0  0  0  0
    2.3901    3.8997    0.5584 H   0  0  0  0  0  0
    2.3139    3.8667   -1.8339 H   0  0  0  0  0  0
    0.7311    4.6165   -1.8479 H   0  0  0  0  0  0
    3.3228    5.9091   -0.9438 H   0  0  0  0  0  0
    2.3634    6.3288   -2.3375 H   0  0  0  0  0  0
    2.0045    7.9386   -0.4615 H   0  0  0  0  0  0
    0.5192    7.1298   -0.8941 H   0  0  0  0  0  0
    2.3324    6.4406    1.4684 H   0  0  0  0  0  0
    0.7562    7.1785    1.5675 H   0  0  0  0  0  0
   -0.3379    5.1683    0.7732 H   0  0  0  0  0  0
    0.7191    4.7211    2.0968 H   0  0  0  0  0  0
    2.2557   -0.2520    1.4439 C   0  0  0  0  0  0
    1.5623   -0.3690    0.1666 N   0  0  0  0  0  0
    2.3880   -0.0126   -0.9915 C   0  0  0  0  0  0
    1.8258   -0.4852   -2.3494 C   0  0  1  0  0  0
    2.7489   -0.2884   -3.5577 C   0  0  0  0  0  0
    2.7647   -1.8138   -3.7015 C   0  0  0  0  0  0
    1.9176   -1.9663   -2.4849 O   0  0  0  0  0  0
    1.8727   -0.9635    2.1763 H   0  0  0  0  0  0
    2.2592    0.7740    1.8129 H   0  0  0  0  0  0
    3.3064   -0.5169    1.3206 H   0  0  0  0  0  0
    2.4806    1.0721   -1.0304 H   0  0  0  0  0  0
    3.3988   -0.4026   -0.8625 H   0  0  0  0  0  0
    0.7912   -0.1724   -2.5010 H   0  0  0  0  0  0
    2.2849    0.2434   -4.3888 H   0  0  0  0  0  0
    3.7190    0.1530   -3.3263 H   0  0  0  0  0  0
    2.2299   -2.2160   -4.5631 H   0  0  0  0  0  0
    3.7282   -2.2947   -3.5275 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 38 46  1  0  0  0
 38 47  1  0  0  0
 39 42  1  0  0  0
 39 40  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
 41 42  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
M  END
> <s_m_entry_id>
7398

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34118.0595347504

> <r_psp_Prime_Solv_GB>
-5194.12636942929

> <r_psp_Prime_Coulomb>
-26469.4868525098

> <r_psp_Prime_vdW>
-4053.38851538319

> <r_psp_Prime_Covalent>
4422.03998098249

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.46920610248

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.376038320636

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.817864061603

> <r_psp_Prime_Bond_SGB>
49967.2765032729

> <r_psp_Prime_Angle_Covalent>
2227.17110666484

> <r_psp_Prime_Angle_SGB>
-21650.923846448

> <r_psp_Prime_Torsion_Covalent>
1727.05101025605

> <r_psp_Prime_NB14_LJ>
4238.08501152566

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25548.8738676017

> <r_psp_Prime_NB14_SGB>
-15619.5268180608

> <r_psp_Prime_NBShort_LJ>
-7876.61486431985

> <r_psp_Prime_NBShort_Lipo>
-2176.46920610248

> <r_psp_Prime_NBShort_Elec>
-53035.1018358313

> <r_psp_Prime_NBShort_SGB>
18015.1410243863

> <r_psp_Prime_NBLong_LJ>
-414.858662588993

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.7411157198

> <r_psp_Prime_NBLong_SGB>
-1167.92758142457

> <r_psp_Prime_Self_SGB>
-34738.1656511551

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
322

> <i_lp_mmshare_version>
53156

> <s_epik_input>
TzFbQ0gyXVtDSDJdW0NAQEhdMVtDSDJdTihbQ0gzXSljKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0007

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0007

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
30.710155

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,194829019-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
726

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.26318664596479

> <r_i_glide_ligand_efficiency>
-0.330527465838591

> <r_i_glide_ligand_efficiency_sa>
-0.966468172041608

> <r_i_glide_ligand_efficiency_ln>
-1.9586228628151

> <r_i_glide_gscore>
-8.26318664596479

> <r_i_glide_evdw>
-41.4878921508789

> <r_i_glide_ecoul>
-0.997815191745758

> <r_i_glide_energy>
-42.4857073426247

> <r_i_glide_einternal>
4.89211463928223

> <r_i_glide_emodel>
-61.1579189395735

> <i_i_glide_confnum>
222

> <i_i_glide_posenum>
166

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
194829019

> <s_rge_R1_s_m_title>
194829019

> <s_rge_R1_s_m_entry_id>
16515

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.294

> <s_rge_R1_s_m_smiles>
[*]N(C)C[C@H]1CCO1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
210

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
294

> <r_rge_R1_r_sd_MW>
101.1469

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
21.26

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.437

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CNC[C@H]1CCO1

> <i_rge_R1_i_sd_canvasUID>
239

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CNC[C@H]1CCO1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
761003c16c32686d19487a0d1ddad6d45a368c6197337cffab8d6303

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-39.9253257712553

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-2.23121831311437

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.03153671308883

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.278433237454578

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.3174523805615

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
22.3132423617226

> <r_psp_MMGBSA_dG_Bind_vdW>
-41.4430009148446

> <r_psp_Lig_Strain_Energy>
12.0908579263928

> <r_psp_Lig_Strain_Coulomb>
0.92403917625402

> <r_psp_Lig_Strain_Covalent>
6.03173758120073

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.155899756333798

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.460836348218322

> <r_psp_Lig_Strain_vdW>
5.75181727349018

> <r_psp_Ligand_Energy>
17.1168317546335

> <r_psp_Ligand_Coulomb>
-8.33982025364459

> <r_psp_Ligand_Covalent>
25.601918447988

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.62712138443611

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.88783142842324

> <r_psp_Ligand_vdW>
11.3696863731495

> <r_psp_Complex_Energy>
-34118.0595347504

> <r_psp_Complex_Coulomb>
-26469.4868525098

> <r_psp_Complex_Covalent>
4422.03998098249

> <r_psp_Complex_Hbond>
-550.376038320636

> <r_psp_Complex_Lipo>
-2176.46920610248

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5194.12636942929

> <r_psp_Complex_vdW>
-4053.38851538319

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-52.0161836975967

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.15525748940854

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.278433237454351

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.1615526242226

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
22.7740787099428

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-47.1948181883395

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.59701303085021

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.39551954627532

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.46349867325203

> <r_i_glide_lipo>
-4.84428409988744

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.13246319298634

> <r_i_glide_erotb>
0.975247469417461

> <r_i_glide_esite>
-0.0376199362026598

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1471

> <s_rge_R1_s_st_Chirality_1>
4_R_7_3_5_14

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   341.452

> <r_qp_dipole>
     3.546

> <r_qp_SASA>
   628.188

> <r_qp_FOSA>
   419.296

> <r_qp_FISA>
    49.239

> <r_qp_PISA>
   159.653

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1142.803

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0110017

> <r_qp_ACxDN^.5/SA>
   0.0123819

> <r_qp_glob>
   0.8415045

> <r_qp_QPpolrz>
    37.895

> <r_qp_QPlogPC16>
    10.766

> <r_qp_QPlogPoct>
    17.967

> <r_qp_QPlogPw>
     9.896

> <r_qp_QPlogPo/w>
     3.341

> <r_qp_QPlogS>
    -3.643

> <r_qp_CIQPlogS>
    -3.188

> <r_qp_QPlogHERG>
    -5.584

> <r_qp_QPPCaco>
   843.071

> <r_qp_QPlogBB>
     0.197

> <r_qp_QPPMDCK>
   455.090

> <r_qp_QPlogKp>
    -3.447

> <r_qp_IP(eV)>
     8.119

> <r_qp_EA(eV)>
     0.351

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.419

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    60.084

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0277750990018169

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,194829019
                    3D
 Structure written by MMmdl.
 53 56  0  0  1  0            999 V2000
   -3.3495    1.8454   -0.0870 C   0  0  0  0  0  0
   -2.2897    0.9329   -0.0366 C   0  0  0  0  0  0
   -0.9417    1.3340    0.1836 C   0  0  0  0  0  0
   -0.6726    2.7028    0.3574 C   0  0  0  0  0  0
   -1.7255    3.6151    0.3107 C   0  0  0  0  0  0
   -3.0336    3.1919    0.0929 C   0  0  0  0  0  0
   -0.1213    0.1491    0.1672 C   0  0  0  0  0  0
   -0.9882   -0.9327   -0.0352 C   0  0  0  0  0  0
   -2.2671   -0.4339   -0.1752 N   0  0  0  0  0  0
   -0.6626   -2.3377   -0.1807 C   0  0  0  0  0  0
   -1.7034   -3.1836   -0.0356 N   0  0  0  0  0  0
    0.4867   -2.7073   -0.4264 O   0  0  0  0  0  0
   -1.6374   -4.6446   -0.1131 C   0  0  0  0  0  0
   -0.8746   -5.3278    1.0539 C   0  0  0  0  0  0
   -0.8703   -6.8670    0.9737 C   0  0  0  0  0  0
   -2.2814   -7.4461    0.7842 C   0  0  0  0  0  0
   -2.9728   -6.8358   -0.4457 C   0  0  0  0  0  0
   -3.0147   -5.2961   -0.3881 C   0  0  0  0  0  0
   -4.3690    1.5315   -0.2564 H   0  0  0  0  0  0
    0.3355    3.0517    0.5260 H   0  0  0  0  0  0
   -1.5243    4.6681    0.4448 H   0  0  0  0  0  0
   -3.8245    3.9271    0.0619 H   0  0  0  0  0  0
   -3.0574   -1.0355   -0.3572 H   0  0  0  0  0  0
   -2.5900   -2.8020    0.2593 H   0  0  0  0  0  0
   -1.0531   -4.8744   -1.0080 H   0  0  0  0  0  0
    0.1560   -4.9734    1.0969 H   0  0  0  0  0  0
   -1.3448   -5.0428    1.9966 H   0  0  0  0  0  0
   -0.2363   -7.1826    0.1436 H   0  0  0  0  0  0
   -0.4169   -7.2828    1.8743 H   0  0  0  0  0  0
   -2.2271   -8.5305    0.6802 H   0  0  0  0  0  0
   -2.8798   -7.2539    1.6761 H   0  0  0  0  0  0
   -2.4462   -7.1487   -1.3488 H   0  0  0  0  0  0
   -3.9859   -7.2305   -0.5349 H   0  0  0  0  0  0
   -3.7044   -5.0128    0.4087 H   0  0  0  0  0  0
   -3.4338   -4.9134   -1.3200 H   0  0  0  0  0  0
    1.3837    0.1395    0.3619 C   0  0  0  0  0  0
    2.0366    0.2102   -1.0259 N   0  3  0  0  0  0
    3.5728    0.2244   -0.9881 C   0  0  0  0  0  0
    4.1233    0.3270   -2.4215 C   0  0  2  0  0  0
    5.5844    0.7717   -2.5533 C   0  0  0  0  0  0
    5.0648    2.0005   -3.3084 C   0  0  0  0  0  0
    3.6534    1.5633   -3.1086 O   0  0  0  0  0  0
    1.7639    1.0009    0.9130 H   0  0  0  0  0  0
    1.7706   -0.7747    0.8138 H   0  0  0  0  0  0
    3.8357    1.0902   -0.3782 H   0  0  0  0  0  0
    3.8735   -0.6972   -0.4878 H   0  0  0  0  0  0
    3.8378   -0.5387   -3.0225 H   0  0  0  0  0  0
    6.0823    0.9992   -1.6099 H   0  0  0  0  0  0
    6.2026    0.0982   -3.1476 H   0  0  0  0  0  0
    5.2150    2.9594   -2.8104 H   0  0  0  0  0  0
    5.2840    2.0293   -4.3769 H   0  0  0  0  0  0
    1.7305   -0.5866   -1.5667 H   0  0  0  0  0  0
    1.7180    1.0471   -1.4937 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 52  1  0  0  0
 37 53  1  0  0  0
 38 39  1  0  0  0
 38 45  1  0  0  0
 38 46  1  0  0  0
 39 42  1  0  0  0
 39 40  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
M  CHG  1  37   1
M  END
> <s_m_entry_id>
7317

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34120.7145707129

> <r_psp_Prime_Solv_GB>
-5253.5932242047

> <r_psp_Prime_Coulomb>
-26409.6320649873

> <r_psp_Prime_vdW>
-4056.53314849557

> <r_psp_Prime_Covalent>
4421.08550983739

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.66534306665

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.12376580847

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.818680708874

> <r_psp_Prime_Bond_SGB>
49971.614207791

> <r_psp_Prime_Angle_Covalent>
2226.04753492442

> <r_psp_Prime_Angle_SGB>
-21652.3176765992

> <r_psp_Prime_Torsion_Covalent>
1728.2192942041

> <r_psp_Prime_NB14_LJ>
4239.52042942901

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25580.9011589561

> <r_psp_Prime_NB14_SGB>
-15624.5102772898

> <r_psp_Prime_NBShort_LJ>
-7880.70846147255

> <r_psp_Prime_NBShort_Lipo>
-2175.66534306665

> <r_psp_Prime_NBShort_Elec>
-53034.1215804617

> <r_psp_Prime_NBShort_SGB>
17990.2737910129

> <r_psp_Prime_NBLong_LJ>
-415.345116452027

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1043.58835651831

> <r_psp_Prime_NBLong_SGB>
-1196.58413385859

> <r_psp_Prime_Self_SGB>
-34742.0691352611

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
241

> <i_lp_mmshare_version>
53156

> <s_epik_input>
TzFbQ0gyXVtDSDJdW0NASF0xW0NIMl1bTkhdW0NIMl1jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0085

> <r_epik_Ionization_Penalty_Charging>
  0.0085

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.00845310296697905

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
32.972599

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,194829019-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
723

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.88353884256844

> <r_i_glide_ligand_efficiency>
-0.315341553702738

> <r_i_glide_ligand_efficiency_sa>
-0.922064295633073

> <r_i_glide_ligand_efficiency_ln>
-1.86863495628358

> <r_i_glide_gscore>
-7.88353884256844

> <r_i_glide_evdw>
-39.7489318847656

> <r_i_glide_ecoul>
-0.330135852098465

> <r_i_glide_energy>
-40.0790677368641

> <r_i_glide_einternal>
4.83588218688965

> <r_i_glide_emodel>
-52.0103754449528

> <i_i_glide_confnum>
122

> <i_i_glide_posenum>
322

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
194829019

> <s_rge_R1_s_m_title>
194829019

> <s_rge_R1_s_m_entry_id>
16514

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.294

> <s_rge_R1_s_m_smiles>
[*]CNC[C@H]1CCO1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
210

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
294

> <r_rge_R1_r_sd_MW>
101.1469

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
21.26

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.437

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CNC[C@H]1CCO1

> <i_rge_R1_i_sd_canvasUID>
239

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CNC[C@H]1CCO1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
670b7d37332abfd7ee3b42f8fabf5cfedc830da143a1c514afb64420

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-42.6685685463453

> <r_psp_MMGBSA_dG_Bind_Coulomb>
41.4839689279324

> <r_psp_MMGBSA_dG_Bind_Covalent>
7.4870975910344

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0261607252887188

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.9690003032597

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-24.0247718212431

> <r_psp_MMGBSA_dG_Bind_vdW>
-43.6197022154352

> <r_psp_Lig_Strain_Energy>
10.8937235522692

> <r_psp_Lig_Strain_Coulomb>
0.361805722796127

> <r_psp_Lig_Strain_Covalent>
7.4872984591452

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0461799736747206

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.384482494500446

> <r_psp_Lig_Strain_vdW>
3.4752818385031

> <r_psp_Ligand_Energy>
17.2050385672804

> <r_psp_Ligand_Coulomb>
7.79978002774717

> <r_psp_Ligand_Covalent>
23.1918864249473

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.17171042590624

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-23.0166720208651

> <r_psp_Ligand_vdW>
10.4017545613573

> <r_psp_Complex_Energy>
-34120.7145707129

> <r_psp_Complex_Coulomb>
-26409.6320649873

> <r_psp_Complex_Covalent>
4421.08550983739

> <r_psp_Complex_Hbond>
-550.12376580847

> <r_psp_Complex_Lipo>
-2175.66534306665

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5253.5932242047

> <r_psp_Complex_vdW>
-4056.53314849557

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-53.5622920985697

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
41.1221632050983

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868109459407

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0261607252884914

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.9228203295802

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-23.6402893267414

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-47.0949840539429

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.70674274185381

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.56011411278072

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.1137294193005

> <r_i_glide_lipo>
-4.77622885433402

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.04050492951197

> <r_i_glide_erotb>
0.970161913330597

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1967

> <s_rge_R1_s_st_Chirality_1>
4_R_7_3_5_14

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   341.452

> <r_qp_dipole>
     4.147

> <r_qp_SASA>
   675.764

> <r_qp_FOSA>
   446.857

> <r_qp_FISA>
    53.143

> <r_qp_PISA>
   175.764

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1180.955

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     6.000

> <r_qp_dip^2/V>
   0.0145611

> <r_qp_ACxDN^.5/SA>
   0.0153786

> <r_qp_glob>
   0.7995748

> <r_qp_QPpolrz>
    38.934

> <r_qp_QPlogPC16>
    11.501

> <r_qp_QPlogPoct>
    19.961

> <r_qp_QPlogPw>
    11.883

> <r_qp_QPlogPo/w>
     3.171

> <r_qp_QPlogS>
    -4.017

> <r_qp_CIQPlogS>
    -2.938

> <r_qp_QPlogHERG>
    -6.339

> <r_qp_QPPCaco>
   774.181

> <r_qp_QPlogBB>
     0.046

> <r_qp_QPPMDCK>
   415.032

> <r_qp_QPlogKp>
    -3.366

> <r_qp_IP(eV)>
     8.350

> <r_qp_EA(eV)>
     0.356

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.299

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    72.997

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0141109197925562

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,195122630
                    3D
 Structure written by MMmdl.
 49 52  0  0  1  0            999 V2000
   -3.4243   -1.4547    0.0488 C   0  0  0  0  0  0
   -2.2702   -0.6640    0.0182 C   0  0  0  0  0  0
   -0.9596   -1.2196    0.0108 C   0  0  0  0  0  0
   -0.8290   -2.6200    0.0361 C   0  0  0  0  0  0
   -1.9758   -3.4113    0.0668 C   0  0  0  0  0  0
   -3.2440   -2.8376    0.0727 C   0  0  0  0  0  0
   -0.0210   -0.1242   -0.0287 C   0  0  0  0  0  0
   -0.7821    1.0574   -0.0273 C   0  0  0  0  0  0
   -2.1126    0.7011   -0.0130 N   0  0  0  0  0  0
   -0.3826    2.4519   -0.0858 C   0  0  0  0  0  0
    0.9408    2.6702    0.0259 N   0  0  0  0  0  0
   -1.2138    3.3540   -0.2140 O   0  0  0  0  0  0
    1.6187    3.9649   -0.0241 C   0  0  0  0  0  0
    3.0500    3.9103    0.5627 C   0  0  0  0  0  0
    3.7986    5.2557    0.4982 C   0  0  0  0  0  0
    3.7789    5.8643   -0.9132 C   0  0  0  0  0  0
    2.3408    6.0130   -1.4351 C   0  0  0  0  0  0
    1.5631    4.6825   -1.3995 C   0  0  0  0  0  0
   -4.4141   -1.0227    0.0533 H   0  0  0  0  0  0
    0.1471   -3.0822    0.0302 H   0  0  0  0  0  0
   -1.8796   -4.4870    0.0850 H   0  0  0  0  0  0
   -4.1112   -3.4812    0.0957 H   0  0  0  0  0  0
   -2.8460    1.3953   -0.0223 H   0  0  0  0  0  0
    1.5474    1.8619    0.0555 H   0  0  0  0  0  0
    1.0721    4.6175    0.6611 H   0  0  0  0  0  0
    3.0221    3.5600    1.5957 H   0  0  0  0  0  0
    3.6323    3.1787   -0.0003 H   0  0  0  0  0  0
    3.3434    5.9557    1.2003 H   0  0  0  0  0  0
    4.8290    5.1212    0.8298 H   0  0  0  0  0  0
    4.2745    6.8358   -0.9060 H   0  0  0  0  0  0
    4.3531    5.2327   -1.5931 H   0  0  0  0  0  0
    1.8135    6.7533   -0.8315 H   0  0  0  0  0  0
    2.3544    6.4065   -2.4523 H   0  0  0  0  0  0
    1.9917    4.0231   -2.1560 H   0  0  0  0  0  0
    0.5292    4.8686   -1.6928 H   0  0  0  0  0  0
    4.2758    0.3661    0.9819 N   0  5  0  0  0  0
    3.5578   -0.8290    0.7041 C   0  0  2  0  0  0
    3.4708   -1.1312   -0.7997 C   0  0  0  0  0  0
    2.0289   -0.7997   -1.2131 C   0  0  0  0  0  0
    1.3466   -0.2335   -0.0566 N   0  0  0  0  0  0
    2.0816   -0.7101    1.1084 C   0  0  0  0  0  0
    5.0524    0.1326    1.6183 H   0  0  0  0  0  0
    4.0083   -1.6693    1.2338 H   0  0  0  0  0  0
    4.1832   -0.5489   -1.3882 H   0  0  0  0  0  0
    3.6843   -2.1859   -0.9776 H   0  0  0  0  0  0
    1.9986   -0.0975   -2.0477 H   0  0  0  0  0  0
    1.5247   -1.7077   -1.5499 H   0  0  0  0  0  0
    1.6785   -1.6790    1.4079 H   0  0  0  0  0  0
    1.9205   -0.0516    1.9639 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 37 43  1  0  0  0
 38 39  1  0  0  0
 38 44  1  0  0  0
 38 45  1  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 41 48  1  0  0  0
 41 49  1  0  0  0
M  CHG  1  36  -1
M  END
> <s_m_entry_id>
8075

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34113.477235515

> <r_psp_Prime_Solv_GB>
-5157.39946889215

> <r_psp_Prime_Coulomb>
-26496.2207580426

> <r_psp_Prime_vdW>
-4059.09214649722

> <r_psp_Prime_Covalent>
4420.76998205834

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.17263128462

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.109678869179

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.515237115943

> <r_psp_Prime_Bond_SGB>
49987.6625168161

> <r_psp_Prime_Angle_Covalent>
2224.87914591997

> <r_psp_Prime_Angle_SGB>
-21661.5917207876

> <r_psp_Prime_Torsion_Covalent>
1728.37559902243

> <r_psp_Prime_NB14_LJ>
4239.8666112174

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25545.9404019554

> <r_psp_Prime_NB14_SGB>
-15621.5225304382

> <r_psp_Prime_NBShort_LJ>
-7883.84169225198

> <r_psp_Prime_NBShort_Lipo>
-2175.17263128462

> <r_psp_Prime_NBShort_Elec>
-53049.3635147454

> <r_psp_Prime_NBShort_SGB>
18044.6072241404

> <r_psp_Prime_NBLong_LJ>
-415.117065462642

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1007.20235474742

> <r_psp_Prime_NBLong_SGB>
-1151.23859561281

> <r_psp_Prime_Self_SGB>
-34755.31636301

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
999

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oW0NIMl0zKVtDSDJdW0NIMl1bQ0BIXTNbTkgtXSljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0162

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0162

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
-1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
25.893303

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,195122630-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1588

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.48543833993847

> <r_i_glide_ligand_efficiency>
-0.35355993083077

> <r_i_glide_ligand_efficiency_sa>
-1.01984331555682

> <r_i_glide_ligand_efficiency_ln>
-2.03095476614092

> <r_i_glide_gscore>
-8.48543833993847

> <r_i_glide_evdw>
-45.4066963195801

> <r_i_glide_ecoul>
-0.923863351345062

> <r_i_glide_energy>
-46.3305596709251

> <r_i_glide_einternal>
5.58575105667114

> <r_i_glide_emodel>
-64.5091822570083

> <i_i_glide_confnum>
51

> <i_i_glide_posenum>
219

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
195122630

> <s_rge_R1_s_m_title>
195122630

> <s_rge_R1_s_m_entry_id>
17305

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.676

> <s_rge_R1_s_m_smiles>
[*]N(C1)CCC1[NH-]

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
547

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
676

> <r_rge_R1_r_sd_MW>
85.1277

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
12.03

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.4888

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
[NH-]C1CCNC1

> <i_rge_R1_i_sd_canvasUID>
617

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
[NH-]C1CCNC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
086e356503292b4ccee3ae4e793b1807d68a6ebe70a52b15f82f849a

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-4.59801749266626

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-26.6312522999069

> <r_psp_MMGBSA_dG_Bind_Covalent>
10.4800361203779

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0120737859984956

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.9780028139412

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
81.6607490996939

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.1174738128034

> <r_psp_Lig_Strain_Energy>
13.710371917363

> <r_psp_Lig_Strain_Coulomb>
0.0577368339562039

> <r_psp_Lig_Strain_Covalent>
10.4802369884905

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0967926215838812

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.700895834040097

> <r_psp_Lig_Strain_vdW>
2.56829488246012

> <r_psp_Ligand_Energy>
-13.6281772885129

> <r_psp_Ligand_Coulomb>
-10.6736917996864

> <r_psp_Ligand_Covalent>
19.8834201165544

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.66999613319429

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-32.5084376292563

> <r_psp_Ligand_vdW>
11.3405281570697

> <r_psp_Complex_Energy>
-34113.477235515

> <r_psp_Complex_Coulomb>
-26496.2207580426

> <r_psp_Complex_Covalent>
4420.76998205834

> <r_psp_Complex_Hbond>
-550.109678869179

> <r_psp_Complex_Lipo>
-2175.17263128462

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5157.39946889215

> <r_psp_Complex_vdW>
-4059.09214649722

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-18.3083894099764

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-26.6889891339015

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0120737859982682

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.8812101923522

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
80.9598532656555

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.6857686952681

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-0.191584062194427

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-0.287376093291641

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-1.10051657526953

> <r_i_glide_lipo>
-4.41242274777064

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.37195755197873

> <r_i_glide_erotb>
0.707856278491653

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1100

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,195122630
                    3D
 Structure written by MMmdl.
 49 52  0  0  1  0            999 V2000
   -3.4186   -1.4645    0.0181 C   0  0  0  0  0  0
   -2.2663   -0.6710   -0.0053 C   0  0  0  0  0  0
   -0.9542   -1.2217    0.0373 C   0  0  0  0  0  0
   -0.8204   -2.6202    0.1071 C   0  0  0  0  0  0
   -1.9653   -3.4143    0.1333 C   0  0  0  0  0  0
   -3.2349   -2.8454    0.0891 C   0  0  0  0  0  0
   -0.0180   -0.1241   -0.0079 C   0  0  0  0  0  0
   -0.7832    1.0542   -0.0567 C   0  0  0  0  0  0
   -2.1125    0.6934   -0.0683 N   0  0  0  0  0  0
   -0.3875    2.4492   -0.1240 C   0  0  0  0  0  0
    0.9351    2.6690   -0.0087 N   0  0  0  0  0  0
   -1.2193    3.3497   -0.2571 O   0  0  0  0  0  0
    1.6134    3.9633   -0.0500 C   0  0  0  0  0  0
    3.0419    3.9028    0.5438 C   0  0  0  0  0  0
    3.7953    5.2462    0.4865 C   0  0  0  0  0  0
    3.7802    5.8616   -0.9219 C   0  0  0  0  0  0
    2.3434    6.0181   -1.4453 C   0  0  0  0  0  0
    1.5642    4.6884   -1.4215 C   0  0  0  0  0  0
   -4.4095   -1.0360   -0.0150 H   0  0  0  0  0  0
    0.1569   -3.0791    0.1414 H   0  0  0  0  0  0
   -1.8661   -4.4885    0.1884 H   0  0  0  0  0  0
   -4.1006   -3.4910    0.1110 H   0  0  0  0  0  0
   -2.8478    1.3843   -0.1117 H   0  0  0  0  0  0
    1.5395    1.8596    0.0146 H   0  0  0  0  0  0
    1.0645    4.6134    0.6360 H   0  0  0  0  0  0
    3.0071    3.5520    1.5765 H   0  0  0  0  0  0
    3.6249    3.1704   -0.0176 H   0  0  0  0  0  0
    3.3416    5.9446    1.1914 H   0  0  0  0  0  0
    4.8247    5.1071    0.8193 H   0  0  0  0  0  0
    4.2794    6.8312   -0.9096 H   0  0  0  0  0  0
    4.3527    5.2309   -1.6040 H   0  0  0  0  0  0
    1.8163    6.7553   -0.8376 H   0  0  0  0  0  0
    2.3597    6.4195   -2.4594 H   0  0  0  0  0  0
    1.9954    4.0332   -2.1802 H   0  0  0  0  0  0
    0.5318    4.8773   -1.7179 H   0  0  0  0  0  0
    4.0144   -2.1374    1.3636 N   0  5  0  0  0  0
    3.5319   -0.9094    0.8406 C   0  0  1  0  0  0
    3.5371   -0.8605   -0.6942 C   0  0  0  0  0  0
    2.0635   -0.8483   -1.1015 C   0  0  0  0  0  0
    1.3506   -0.2299    0.0055 N   0  0  0  0  0  0
    2.0539   -0.6698    1.2061 C   0  0  0  0  0  0
    3.2558   -2.5744    1.9077 H   0  0  0  0  0  0
    4.1252   -0.0742    1.2153 H   0  0  0  0  0  0
    4.0367    0.0399   -1.0555 H   0  0  0  0  0  0
    4.0543   -1.7024   -1.1589 H   0  0  0  0  0  0
    1.9062   -0.2418   -1.9949 H   0  0  0  0  0  0
    1.6769   -1.8421   -1.3378 H   0  0  0  0  0  0
    1.5728   -1.5785    1.5746 H   0  0  0  0  0  0
    1.9465    0.0709    1.9993 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 37 43  1  0  0  0
 38 39  1  0  0  0
 38 44  1  0  0  0
 38 45  1  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 41 48  1  0  0  0
 41 49  1  0  0  0
M  CHG  1  36  -1
M  END
> <s_m_entry_id>
8074

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34122.6673695841

> <r_psp_Prime_Solv_GB>
-5160.86043721718

> <r_psp_Prime_Coulomb>
-26490.6307614382

> <r_psp_Prime_vdW>
-4061.32930088991

> <r_psp_Prime_Covalent>
4412.22036237922

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.68919378701

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.125504643461

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.420447024638

> <r_psp_Prime_Bond_SGB>
49986.0877459693

> <r_psp_Prime_Angle_Covalent>
2224.54971749625

> <r_psp_Prime_Angle_SGB>
-21660.0132104788

> <r_psp_Prime_Torsion_Covalent>
1720.25019785833

> <r_psp_Prime_NB14_LJ>
4239.80546233512

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25546.590405847

> <r_psp_Prime_NB14_SGB>
-15623.6618577532

> <r_psp_Prime_NBShort_LJ>
-7886.14361770907

> <r_psp_Prime_NBShort_Lipo>
-2175.68919378701

> <r_psp_Prime_NBShort_Elec>
-53054.4401077377

> <r_psp_Prime_NBShort_SGB>
18048.07527863

> <r_psp_Prime_NBLong_LJ>
-414.991145515958

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.21894045246

> <r_psp_Prime_NBLong_SGB>
-1156.77907997169

> <r_psp_Prime_Self_SGB>
-34754.5693136128

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
998

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oW0NIMl0zKVtDSDJdW0NIMl1bQ0BASF0zW05ILV0pYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0162

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0162

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
-1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
26.280768

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,195122630-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1587

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-9.02070338084468

> <r_i_glide_ligand_efficiency>
-0.375862640868528

> <r_i_glide_ligand_efficiency_sa>
-1.08417546342596

> <r_i_glide_ligand_efficiency_ln>
-2.15906825214204

> <r_i_glide_gscore>
-9.02070338084468

> <r_i_glide_evdw>
-48.5923004150391

> <r_i_glide_ecoul>
-1.02872312068939

> <r_i_glide_energy>
-49.6210235357285

> <r_i_glide_einternal>
8.2480297088623

> <r_i_glide_emodel>
-70.6283750756163

> <i_i_glide_confnum>
71

> <i_i_glide_posenum>
371

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
195122630

> <s_rge_R1_s_m_title>
195122630

> <s_rge_R1_s_m_entry_id>
17305

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.676

> <s_rge_R1_s_m_smiles>
[*]N(C1)CCC1[NH-]

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
547

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
676

> <r_rge_R1_r_sd_MW>
85.1277

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
12.03

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.4888

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
[NH-]C1CCNC1

> <i_rge_R1_i_sd_canvasUID>
617

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
[NH-]C1CCNC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
dc998694d06cd2264cac444ddfb7b94488fd3b413434e7c656117275

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-13.9179163450972

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-21.3396148786851

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.01292507260041

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0278995602805026

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.4940708765589

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
78.3490676235233

> <r_psp_MMGBSA_dG_Bind_vdW>
-49.4183237256157

> <r_psp_Lig_Strain_Energy>
5.23170659830186

> <r_psp_Lig_Strain_Coulomb>
0.643551970807525

> <r_psp_Lig_Strain_Covalent>
2.01312594071343

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0182823192838997

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.768431019769707

> <r_psp_Lig_Strain_vdW>
1.8248799862951

> <r_psp_Ligand_Energy>
-13.4984125052292

> <r_psp_Ligand_Coulomb>
-10.3753326165563

> <r_psp_Ligand_Covalent>
19.800911485214

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.6704905729683

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-32.6577244781162

> <r_psp_Ligand_vdW>
11.4042236771976

> <r_psp_Complex_Energy>
-34122.6673695841

> <r_psp_Complex_Coulomb>
-26490.6307614382

> <r_psp_Complex_Covalent>
4412.22036237922

> <r_psp_Complex_Hbond>
-550.125504643461

> <r_psp_Complex_Lipo>
-2175.68919378701

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5160.86043721718

> <r_psp_Complex_vdW>
-4061.32930088991

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-19.1496229433469

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-21.9831668495317

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0278995602802752

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.4757885572703

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
77.580636603755

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-51.2432037119156

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-0.579913181045716

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-0.869869771568574

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-3.33119603294774

> <r_i_glide_lipo>
-4.77833907330977

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.3662970971712

> <r_i_glide_erotb>
0.707856278491653

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
298

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,195122630
                    3D
 Structure written by MMmdl.
 51 54  0  0  1  0            999 V2000
   -3.4964    1.6876    0.1574 C   0  0  0  0  0  0
   -2.3870    0.8367    0.0998 C   0  0  0  0  0  0
   -1.0426    1.3157    0.1066 C   0  0  0  0  0  0
   -0.8440    2.7095    0.1769 C   0  0  0  0  0  0
   -1.9464    3.5593    0.2348 C   0  0  0  0  0  0
   -3.2429    3.0564    0.2244 C   0  0  0  0  0  0
   -0.1821    0.1514    0.0308 C   0  0  0  0  0  0
   -1.0115   -0.9751   -0.0062 C   0  0  0  0  0  0
   -2.3176   -0.5340    0.0263 N   0  0  0  0  0  0
   -0.6372   -2.3751   -0.1132 C   0  0  0  0  0  0
   -1.6501   -3.2564    0.0190 N   0  0  0  0  0  0
    0.5338   -2.7116   -0.2993 O   0  0  0  0  0  0
   -1.5334   -4.7139   -0.0681 C   0  0  0  0  0  0
   -2.7303   -5.4567    0.5739 C   0  0  0  0  0  0
   -2.6327   -6.9918    0.4734 C   0  0  0  0  0  0
   -2.3643   -7.4651   -0.9642 C   0  0  0  0  0  0
   -1.1059   -6.7996   -1.5435 C   0  0  0  0  0  0
   -1.1732   -5.2611   -1.4759 C   0  0  0  0  0  0
   -4.5085    1.3102    0.1506 H   0  0  0  0  0  0
    0.1434    3.1403    0.1848 H   0  0  0  0  0  0
   -1.7924    4.6272    0.2885 H   0  0  0  0  0  0
   -4.0740    3.7452    0.2698 H   0  0  0  0  0  0
   -3.0971   -1.1749   -0.0031 H   0  0  0  0  0  0
   -2.5894   -2.8973    0.1025 H   0  0  0  0  0  0
   -0.6845   -4.9848    0.5653 H   0  0  0  0  0  0
   -2.8334   -5.1711    1.6218 H   0  0  0  0  0  0
   -3.6480   -5.1477    0.0704 H   0  0  0  0  0  0
   -1.8327   -7.3461    1.1255 H   0  0  0  0  0  0
   -3.5508   -7.4463    0.8476 H   0  0  0  0  0  0
   -2.2532   -8.5498   -0.9837 H   0  0  0  0  0  0
   -3.2249   -7.2346   -1.5941 H   0  0  0  0  0  0
   -0.2294   -7.1457   -0.9935 H   0  0  0  0  0  0
   -0.9596   -7.1185   -2.5763 H   0  0  0  0  0  0
   -1.9298   -4.9262   -2.1872 H   0  0  0  0  0  0
   -0.2206   -4.8518   -1.8145 H   0  0  0  0  0  0
    1.1965    0.1675    0.0043 N   0  0  0  0  0  0
    2.1138    1.2916   -0.1623 C   0  0  2  0  0  0
    2.0607    1.8648   -1.5907 C   0  0  0  0  0  0
    3.2010    1.2160   -2.3950 C   0  0  0  0  0  0
    3.8863    0.2511   -1.4174 N   0  3  0  0  0  0
    3.5737    0.8389   -0.0374 C   0  0  0  0  0  0
    1.9264    2.0646    0.5824 H   0  0  0  0  0  0
    1.1015    1.6812   -2.0783 H   0  0  0  0  0  0
    2.1880    2.9479   -1.5661 H   0  0  0  0  0  0
    2.8731    0.6193   -3.2470 H   0  0  0  0  0  0
    3.9678    1.9323   -2.6928 H   0  0  0  0  0  0
    4.2703    1.6651    0.1177 H   0  0  0  0  0  0
    3.7547    0.0477    0.6923 H   0  0  0  0  0  0
    1.6806   -0.7176   -0.0512 H   0  0  0  0  0  0
    3.4719   -0.6674   -1.4954 H   0  0  0  0  0  0
    4.8776    0.1593   -1.5893 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 49  1  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 37 42  1  0  0  0
 38 39  1  0  0  0
 38 43  1  0  0  0
 38 44  1  0  0  0
 39 40  1  0  0  0
 39 45  1  0  0  0
 39 46  1  0  0  0
 40 41  1  0  0  0
 40 50  1  0  0  0
 40 51  1  0  0  0
 41 47  1  0  0  0
 41 48  1  0  0  0
M  CHG  1  40   1
M  END
> <s_m_entry_id>
7203

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34099.3375460664

> <r_psp_Prime_Solv_GB>
-5262.09646916928

> <r_psp_Prime_Coulomb>
-26392.4478947796

> <r_psp_Prime_vdW>
-4052.06656801896

> <r_psp_Prime_Covalent>
4432.11236025319

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.38675500049

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.199685363737

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.589473060303

> <r_psp_Prime_Bond_SGB>
49971.9832036901

> <r_psp_Prime_Angle_Covalent>
2230.55723162903

> <r_psp_Prime_Angle_SGB>
-21650.8798556289

> <r_psp_Prime_Torsion_Covalent>
1733.96565556386

> <r_psp_Prime_NB14_LJ>
4237.27187978923

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25565.4109194177

> <r_psp_Prime_NB14_SGB>
-15626.415017495

> <r_psp_Prime_NBShort_LJ>
-7874.62150431948

> <r_psp_Prime_NBShort_Lipo>
-2178.38675500049

> <r_psp_Prime_NBShort_Elec>
-53009.6032557309

> <r_psp_Prime_NBShort_SGB>
17987.948398224

> <r_psp_Prime_NBLong_LJ>
-414.716943488718

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1051.74444153356

> <r_psp_Prime_NBLong_SGB>
-1202.01750051251

> <r_psp_Prime_Self_SGB>
-34742.715697447

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
127

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIMl0xW05IXVtDSDJdW0NIMl1bQ0BIXTFbTkhdYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_epik_Ionization_Penalty>
  0.0316

> <r_epik_Ionization_Penalty_Charging>
  0.0316

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0261

> <r_epik_Charging_Adjusted_Penalty>
0.0577425261176365

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
43.466528

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,195122630-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1585

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-7.61315324700407

> <r_i_glide_ligand_efficiency>
-0.317214718625169

> <r_i_glide_ligand_efficiency_sa>
-0.91500558229536

> <r_i_glide_ligand_efficiency_ln>
-1.82217691684696

> <r_i_glide_gscore>
-7.63925324700407

> <r_i_glide_evdw>
-39.9973983764648

> <r_i_glide_ecoul>
-0.0474963746964931

> <r_i_glide_energy>
-40.0448947511613

> <r_i_glide_einternal>
3.59120893478394

> <r_i_glide_emodel>
-51.0419085185924

> <i_i_glide_confnum>
211

> <i_i_glide_posenum>
262

> <r_i_glide_eff_state_penalty>
0.0261

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
195122630

> <s_rge_R1_s_m_title>
195122630

> <s_rge_R1_s_m_entry_id>
17304

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.676

> <s_rge_R1_s_m_smiles>
[*][N-]C1CCNC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
547

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
676

> <r_rge_R1_r_sd_MW>
85.1277

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
12.03

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.4888

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
[NH-]C1CCNC1

> <i_rge_R1_i_sd_canvasUID>
617

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
[NH-]C1CCNC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
beecf7034d3ce297c2e5a4764939985c6d819a02659cd723366b2c32

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-35.4333177453154

> <r_psp_MMGBSA_dG_Bind_Coulomb>
58.0534473713742

> <r_psp_MMGBSA_dG_Bind_Covalent>
8.77463931321927

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.102080280556265

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.8781903598924

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-35.6560844537562

> <r_psp_MMGBSA_dG_Bind_vdW>
-40.6250493356097

> <r_psp_Lig_Strain_Energy>
9.86985890397794

> <r_psp_Lig_Strain_Coulomb>
-0.728088033853769

> <r_psp_Lig_Strain_Covalent>
8.77484018133423

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0644703415421664

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.0391475925409992

> <r_psp_Lig_Strain_vdW>
1.92672469058061

> <r_psp_Ligand_Energy>
31.3468124126638

> <r_psp_Ligand_Coulomb>
8.41447179201201

> <r_psp_Ligand_Covalent>
32.931195118565

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.98393230312146

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-19.8886043529293

> <r_psp_Ligand_vdW>
11.8736821581375

> <r_psp_Complex_Energy>
-34099.3375460664

> <r_psp_Complex_Coulomb>
-26392.4478947796

> <r_psp_Complex_Covalent>
4432.11236025319

> <r_psp_Complex_Hbond>
-550.199685363737

> <r_psp_Complex_Lipo>
-2178.38675500049

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5262.09646916928

> <r_psp_Complex_vdW>
-4052.06656801896

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-45.3031766492422

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
58.7815354051891

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.00020086811400688

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.102080280556038

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.8137200183451

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-35.6169368612136

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-42.5517740261948

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.47638823938814

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.21458235908221

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.48081886545836

> <r_i_glide_lipo>
-4.58493151768502

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.92255314660755

> <r_i_glide_erotb>
0.875225792316215

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2194

> <i_qp_#stars>
1

> <i_qp_#amine>
2

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   326.441

> <r_qp_dipole>
     2.797

> <r_qp_SASA>
   638.270

> <r_qp_FOSA>
   392.911

> <r_qp_FISA>
    82.730

> <r_qp_PISA>
   162.629

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1115.303

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0070148

> <r_qp_ACxDN^.5/SA>
   0.0108547

> <r_qp_glob>
   0.8148719

> <r_qp_QPpolrz>
    37.465

> <r_qp_QPlogPC16>
    10.971

> <r_qp_QPlogPoct>
    18.501

> <r_qp_QPlogPw>
    10.376

> <r_qp_QPlogPo/w>
     2.769

> <r_qp_QPlogS>
    -3.008

> <r_qp_CIQPlogS>
    -2.507

> <r_qp_QPlogHERG>
    -6.755

> <r_qp_QPPCaco>
   101.198

> <r_qp_QPlogBB>
     0.289

> <r_qp_QPPMDCK>
    50.912

> <r_qp_QPlogKp>
    -6.212

> <r_qp_IP(eV)>
     7.309

> <r_qp_EA(eV)>
     0.143

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.532

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    79.047

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    76.218

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.000196462280168183

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,195292628
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.2299   -1.6998    0.1280 C   0  0  0  0  0  0
   -2.1829   -0.7735    0.0640 C   0  0  0  0  0  0
   -0.8125   -1.1606    0.0618 C   0  0  0  0  0  0
   -0.5100   -2.5330    0.1334 C   0  0  0  0  0  0
   -1.5495   -3.4590    0.1987 C   0  0  0  0  0  0
   -2.8789   -3.0477    0.1951 C   0  0  0  0  0  0
   -0.0197    0.0443   -0.0130 C   0  0  0  0  0  0
   -0.9217    1.1195   -0.0452 C   0  0  0  0  0  0
   -2.1985    0.5985   -0.0115 N   0  0  0  0  0  0
   -0.6661    2.5348   -0.2185 C   0  0  0  0  0  0
   -1.6158    3.3463    0.2896 N   0  0  0  0  0  0
    0.3497    2.9419   -0.7838 O   0  0  0  0  0  0
   -1.6127    4.8095    0.2310 C   0  0  0  0  0  0
   -1.8034    5.4112   -1.1876 C   0  0  0  0  0  0
   -1.8452    6.9521   -1.2058 C   0  0  0  0  0  0
   -2.8495    7.5215   -0.1912 C   0  0  0  0  0  0
   -2.5656    6.9989    1.2261 C   0  0  0  0  0  0
   -2.5407    5.4587    1.2863 C   0  0  0  0  0  0
   -4.2659   -1.3943    0.1265 H   0  0  0  0  0  0
    0.5143   -2.8743    0.1394 H   0  0  0  0  0  0
   -1.3204   -4.5132    0.2537 H   0  0  0  0  0  0
   -3.6589   -3.7934    0.2465 H   0  0  0  0  0  0
   -3.0151    1.1908   -0.0518 H   0  0  0  0  0  0
   -2.4397    2.9239    0.6914 H   0  0  0  0  0  0
   -0.6092    5.1195    0.5345 H   0  0  0  0  0  0
   -1.0127    5.0713   -1.8576 H   0  0  0  0  0  0
   -2.7449    5.0459   -1.6006 H   0  0  0  0  0  0
   -0.8500    7.3414   -0.9857 H   0  0  0  0  0  0
   -2.0918    7.3038   -2.2085 H   0  0  0  0  0  0
   -2.8096    8.6115   -0.2008 H   0  0  0  0  0  0
   -3.8643    7.2498   -0.4862 H   0  0  0  0  0  0
   -1.6062    7.3895    1.5692 H   0  0  0  0  0  0
   -3.3141    7.3845    1.9196 H   0  0  0  0  0  0
   -3.5599    5.1026    1.1262 H   0  0  0  0  0  0
   -2.2494    5.1427    2.2893 H   0  0  0  0  0  0
    4.8279   -2.3336    0.0704 C   0  0  0  0  0  0
    4.5964   -1.1157   -0.8387 C   0  0  0  0  0  0
    3.4120   -0.3761   -0.4225 N   0  0  0  0  0  0
    2.1717   -0.8098   -0.6745 N   0  0  0  0  0  0
    1.4485    0.0824   -0.0301 C   0  0  0  0  0  0
    2.1554    0.9932    0.6218 N   0  0  0  0  0  0
    3.4781    0.6863    0.3802 N   0  0  0  0  0  0
    5.7179   -2.8825   -0.2380 H   0  0  0  0  0  0
    3.9855   -3.0254    0.0337 H   0  0  0  0  0  0
    4.9699   -2.0327    1.1092 H   0  0  0  0  0  0
    5.4593   -0.4481   -0.8097 H   0  0  0  0  0  0
    4.4649   -1.4233   -1.8773 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 46  1  0  0  0
 37 47  1  0  0  0
 38 42  1  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 40 41  1  0  0  0
 41 42  2  0  0  0
M  END
> <s_m_entry_id>
7328

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34123.0472343508

> <r_psp_Prime_Solv_GB>
-5186.75014564635

> <r_psp_Prime_Coulomb>
-26474.0590489038

> <r_psp_Prime_vdW>
-4061.87256337772

> <r_psp_Prime_Covalent>
4419.2874621275

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.20333588143

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.197068681409

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.852681076907

> <r_psp_Prime_Bond_SGB>
49970.2630752893

> <r_psp_Prime_Angle_Covalent>
2225.95495237874

> <r_psp_Prime_Angle_SGB>
-21655.3323535819

> <r_psp_Prime_Torsion_Covalent>
1725.47982867185

> <r_psp_Prime_NB14_LJ>
4237.38275902037

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25575.5271490111

> <r_psp_Prime_NB14_SGB>
-15625.534256608

> <r_psp_Prime_NBShort_LJ>
-7884.30568106247

> <r_psp_Prime_NBShort_Lipo>
-2173.20333588143

> <r_psp_Prime_NBShort_Elec>
-53064.3966775565

> <r_psp_Prime_NBShort_SGB>
18027.7575975352

> <r_psp_Prime_NBLong_LJ>
-414.949641335621

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1014.81047964155

> <r_psp_Prime_NBLong_SGB>
-1164.25413587668

> <r_psp_Prime_Self_SGB>
-34739.6500724042

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
252

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKG5uMylubjNbQ0gyXVtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.809432

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,195292628-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
728

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-9.07972361483139

> <r_i_glide_ligand_efficiency>
-0.363188944593255

> <r_i_glide_ligand_efficiency_sa>
-1.06197091517404

> <r_i_glide_ligand_efficiency_ln>
-2.15216659407487

> <r_i_glide_gscore>
-9.07972361483139

> <r_i_glide_evdw>
-42.7804832458496

> <r_i_glide_ecoul>
-1.22468376159668

> <r_i_glide_energy>
-44.0051670074463

> <r_i_glide_einternal>
4.24016141891479

> <r_i_glide_emodel>
-65.203775992081

> <i_i_glide_confnum>
24

> <i_i_glide_posenum>
267

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
195292628

> <s_rge_R1_s_m_title>
195292628

> <s_rge_R1_s_m_entry_id>
16517

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.295

> <s_rge_R1_s_m_smiles>
[*]c1nnn(n1)CC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
211

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
295

> <r_rge_R1_r_sd_MW>
98.1065

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
3

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
43.6

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.1263

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CCn1ncnn1

> <i_rge_R1_i_sd_canvasUID>
240

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CCn1ncnn1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
6bbf7cf14b92cc48b0a80d96a0d48b15d3f8932ce2f0cc52b9c54106

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-42.3576931333446

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.42398867132943

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.2893892626098

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0994635982278851

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.6260872108664

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
33.8564364947051

> <r_psp_MMGBSA_dG_Bind_vdW>
-49.3539794101398

> <r_psp_Lig_Strain_Energy>
3.91998792450296

> <r_psp_Lig_Strain_Coulomb>
2.63905211338388

> <r_psp_Lig_Strain_Covalent>
1.28959013072136

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.00455457907349399

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.952985927740684

> <r_psp_Lig_Strain_vdW>
0.939777029064921

> <r_psp_Ligand_Energy>
14.5614995163294

> <r_psp_Ligand_Coulomb>
-8.71924628951268

> <r_psp_Ligand_Covalent>
27.5915470434766

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.05261633307975

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-14.0548017784621

> <r_psp_Ligand_vdW>
10.7966168739074

> <r_psp_Complex_Energy>
-34123.0472343508

> <r_psp_Complex_Coulomb>
-26474.0590489038

> <r_psp_Complex_Covalent>
4419.2874621275

> <r_psp_Complex_Hbond>
-550.197068681409

> <r_psp_Complex_Lipo>
-2173.20333588143

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5186.75014564635

> <r_psp_Complex_vdW>
-4061.87256337772

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-46.2776810577998

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-9.06304078475296

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0994635982276577

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.630641789935

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
34.8094224224478

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.2937564392091

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.69430772533378

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.54146158800068

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.040042630235

> <r_i_glide_lipo>
-4.58637054333236

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.83118217624528

> <r_i_glide_erotb>
0.660555831278237

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
241

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   338.411

> <r_qp_dipole>
     5.110

> <r_qp_SASA>
   659.747

> <r_qp_FOSA>
   373.643

> <r_qp_FISA>
   110.696

> <r_qp_PISA>
   175.408

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1135.869

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     6.000

> <r_qp_dip^2/V>
   0.0229860

> <r_qp_ACxDN^.5/SA>
   0.0128614

> <r_qp_glob>
   0.7980064

> <r_qp_QPpolrz>
    39.052

> <r_qp_QPlogPC16>
    11.238

> <r_qp_QPlogPoct>
    19.032

> <r_qp_QPlogPw>
    11.430

> <r_qp_QPlogPo/w>
     3.194

> <r_qp_QPlogS>
    -5.572

> <r_qp_CIQPlogS>
    -4.490

> <r_qp_QPlogHERG>
    -5.637

> <r_qp_QPPCaco>
   883.422

> <r_qp_QPlogBB>
    -0.776

> <r_qp_QPPMDCK>
   432.677

> <r_qp_QPlogKp>
    -2.654

> <r_qp_IP(eV)>
     8.459

> <r_qp_EA(eV)>
     0.582

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.371

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    93.794

> <i_qp_#NandO>
7

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00201334934473309

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,207613278
                    3D
 Structure written by MMmdl.
 46 49  0  0  1  0            999 V2000
   -3.4609    1.6717   -0.2978 C   0  0  0  0  0  0
   -2.3762    0.7947   -0.1872 C   0  0  0  0  0  0
   -1.0278    1.2411   -0.0786 C   0  0  0  0  0  0
   -0.7947    2.6301   -0.0750 C   0  0  0  0  0  0
   -1.8709    3.5084   -0.1857 C   0  0  0  0  0  0
   -3.1745    3.0359   -0.2964 C   0  0  0  0  0  0
   -0.1795    0.0690    0.0174 C   0  0  0  0  0  0
   -1.0397   -1.0392   -0.0459 C   0  0  0  0  0  0
   -2.3340   -0.5757   -0.1511 N   0  0  0  0  0  0
   -0.7140   -2.4516    0.0482 C   0  0  0  0  0  0
   -1.7058   -3.2942   -0.3083 N   0  0  0  0  0  0
    0.3979   -2.8352    0.4136 O   0  0  0  0  0  0
   -1.6382   -4.7570   -0.2865 C   0  0  0  0  0  0
   -1.5688   -5.3882    1.1302 C   0  0  0  0  0  0
   -1.5520   -6.9295    1.1204 C   0  0  0  0  0  0
   -2.6931   -7.5202    0.2765 C   0  0  0  0  0  0
   -2.6704   -6.9647   -1.1566 C   0  0  0  0  0  0
   -2.7066   -5.4239   -1.1866 C   0  0  0  0  0  0
   -4.4781    1.3175   -0.3793 H   0  0  0  0  0  0
    0.2042    3.0279    0.0151 H   0  0  0  0  0  0
   -1.6905    4.5734   -0.1839 H   0  0  0  0  0  0
   -3.9852    3.7448   -0.3803 H   0  0  0  0  0  0
   -3.1230   -1.2039   -0.1927 H   0  0  0  0  0  0
   -2.6070   -2.9012   -0.5349 H   0  0  0  0  0  0
   -0.6895   -5.0225   -0.7607 H   0  0  0  0  0  0
   -0.6901   -5.0284    1.6671 H   0  0  0  0  0  0
   -2.4409   -5.0656    1.7015 H   0  0  0  0  0  0
   -0.5951   -7.2759    0.7269 H   0  0  0  0  0  0
   -1.6124   -7.3066    2.1421 H   0  0  0  0  0  0
   -2.6150   -8.6078    0.2547 H   0  0  0  0  0  0
   -3.6521   -7.2918    0.7441 H   0  0  0  0  0  0
   -1.7711   -7.3148   -1.6658 H   0  0  0  0  0  0
   -3.5125   -7.3654   -1.7224 H   0  0  0  0  0  0
   -3.6960   -5.1085   -0.8510 H   0  0  0  0  0  0
   -2.5982   -5.0816   -2.2169 H   0  0  0  0  0  0
    3.8047    2.7573    0.3426 C   0  0  0  0  0  0
    2.8244    1.6119    0.4625 C   0  0  0  0  0  0
    2.0399    1.1634   -0.4323 N   0  0  0  0  0  0
    1.3476    0.0525    0.1502 C   0  0  1  0  0  0
    1.8145    0.0686    1.5899 C   0  0  0  0  0  0
    2.7606    0.9861    1.6777 O   0  0  0  0  0  0
    1.4250   -0.5914    2.5526 O   0  0  0  0  0  0
    3.7765    3.2028   -0.6525 H   0  0  0  0  0  0
    4.8234    2.4159    0.5266 H   0  0  0  0  0  0
    3.5756    3.5406    1.0652 H   0  0  0  0  0  0
    1.7102   -0.8516   -0.3398 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 37  1  0  0  0
 37 38  2  0  0  0
 37 41  1  0  0  0
 38 39  1  0  0  0
 39 46  1  0  0  0
 39 40  1  0  0  0
 40 41  1  0  0  0
 40 42  2  0  0  0
M  END
> <s_m_entry_id>
7190

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34134.2790896866

> <r_psp_Prime_Solv_GB>
-5190.6069249514

> <r_psp_Prime_Coulomb>
-26484.2051058525

> <r_psp_Prime_vdW>
-4061.82221974422

> <r_psp_Prime_Covalent>
4421.1641445328

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2172.42976086541

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.12668881828

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.350443715654

> <r_psp_Prime_Bond_SGB>
49990.8131313266

> <r_psp_Prime_Angle_Covalent>
2222.35259729712

> <r_psp_Prime_Angle_SGB>
-21666.6072567792

> <r_psp_Prime_Torsion_Covalent>
1731.46110352002

> <r_psp_Prime_NB14_LJ>
4237.84341914018

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25549.0728695532

> <r_psp_Prime_NB14_SGB>
-15623.0842604583

> <r_psp_Prime_NBShort_LJ>
-7884.98470263068

> <r_psp_Prime_NBShort_Lipo>
-2172.42976086541

> <r_psp_Prime_NBShort_Elec>
-53049.5098477052

> <r_psp_Prime_NBShort_SGB>
18026.1787268745

> <r_psp_Prime_NBLong_LJ>
-414.680936253712

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.2318722995

> <r_psp_Prime_NBLong_SGB>
-1165.67252664605

> <r_psp_Prime_Self_SGB>
-34752.2347392689

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
114

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDQEhdKEMoTzMpPU8pTj1DM1tDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.459215

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,207613278-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
740

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.41387996507139

> <r_i_glide_ligand_efficiency>
-0.336555198602855

> <r_i_glide_ligand_efficiency_sa>
-0.984093369546612

> <r_i_glide_ligand_efficiency_ln>
-1.99434169535773

> <r_i_glide_gscore>
-8.41387996507139

> <r_i_glide_evdw>
-42.2557411193848

> <r_i_glide_ecoul>
-0.963700294494629

> <r_i_glide_energy>
-43.2194414138794

> <r_i_glide_einternal>
1.45817923545837

> <r_i_glide_emodel>
-62.246667985323

> <i_i_glide_confnum>
27

> <i_i_glide_posenum>
151

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
207613278

> <s_rge_R1_s_m_title>
207613278

> <s_rge_R1_s_m_entry_id>
16525

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.299

> <s_rge_R1_s_m_smiles>
[*]c1c(O)oc(n1)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
215

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
299

> <r_rge_R1_r_sd_MW>
99.088

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
3

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
46.26

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.0802

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1ncc(o1)O

> <i_rge_R1_i_sd_canvasUID>
244

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1ncc(o1)O

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
510a7fa59228bf23afe3143dd74747991579a02d4334ab4af4a5cd65

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-41.8333433368534

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.65598261713967

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.35363224578396

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0290837350994479

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.6299287157435

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
29.9548444652501

> <r_psp_MMGBSA_dG_Bind_vdW>
-48.8268249798189

> <r_psp_Lig_Strain_Energy>
4.39179071304343

> <r_psp_Lig_Strain_Coulomb>
0.0121420531924592

> <r_psp_Lig_Strain_Covalent>
2.35383311389671

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.082309651944682

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.0801956044260805

> <r_psp_Lig_Strain_vdW>
2.02792959347282

> <r_psp_Ligand_Energy>
2.80529438409081

> <r_psp_Ligand_Coulomb>
-20.6333092923674

> <r_psp_Ligand_Covalent>
28.4039864656066

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.27519981218483

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-14.009989054057

> <r_psp_Ligand_vdW>
10.3198060770935

> <r_psp_Complex_Energy>
-34134.2790896866

> <r_psp_Complex_Coulomb>
-26484.2051058525

> <r_psp_Complex_Covalent>
4421.1641445328

> <r_psp_Complex_Hbond>
-550.12668881828

> <r_psp_Complex_Lipo>
-2172.42976086541

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.6069249514

> <r_psp_Complex_vdW>
-4061.82221974422

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-46.2251340498478

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.66812467037016

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0290837350992206

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.5476190637937

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
29.8746488608258

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.8547545732963

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.67333373347414

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.51000060021121

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.9157560149712

> <r_i_glide_lipo>
-3.96139191689054

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.85232033718478

> <r_i_glide_erotb>
0.657174389147357

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1209

> <s_epik_Chemistry_Notes>
This compound has an imine and may undergo hydrolysis.

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   339.393

> <r_qp_dipole>
     6.321

> <r_qp_SASA>
   623.881

> <r_qp_FOSA>
   341.670

> <r_qp_FISA>
   111.802

> <r_qp_PISA>
   170.409

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1091.391

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     6.500

> <r_qp_dip^2/V>
   0.0366130

> <r_qp_ACxDN^.5/SA>
   0.0147342

> <r_qp_glob>
   0.8217072

> <r_qp_QPpolrz>
    37.867

> <r_qp_QPlogPC16>
    10.776

> <r_qp_QPlogPoct>
    19.186

> <r_qp_QPlogPw>
    12.031

> <r_qp_QPlogPo/w>
     2.729

> <r_qp_QPlogS>
    -4.980

> <r_qp_CIQPlogS>
    -4.263

> <r_qp_QPlogHERG>
    -5.230

> <r_qp_QPPCaco>
   862.355

> <r_qp_QPlogBB>
    -0.661

> <r_qp_QPPMDCK>
   421.536

> <r_qp_QPlogKp>
    -2.788

> <r_qp_IP(eV)>
     8.551

> <r_qp_EA(eV)>
     0.557

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.232

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    95.470

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    98.632

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
7

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00578963622619742

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,207613278
                    3D
 Structure written by MMmdl.
 46 49  0  0  1  0            999 V2000
   -3.4745    1.6842    0.2743 C   0  0  0  0  0  0
   -2.3899    0.8002    0.2695 C   0  0  0  0  0  0
   -1.0356    1.2365    0.3354 C   0  0  0  0  0  0
   -0.7951    2.6227    0.3998 C   0  0  0  0  0  0
   -1.8712    3.5078    0.4071 C   0  0  0  0  0  0
   -3.1816    3.0450    0.3465 C   0  0  0  0  0  0
   -0.1889    0.0595    0.3070 C   0  0  0  0  0  0
   -1.0574   -1.0420    0.2363 C   0  0  0  0  0  0
   -2.3521   -0.5692    0.1999 N   0  0  0  0  0  0
   -0.7304   -2.4547    0.1465 C   0  0  0  0  0  0
   -1.7659   -3.2979    0.3403 N   0  0  0  0  0  0
    0.4191   -2.8389   -0.0725 O   0  0  0  0  0  0
   -1.7009   -4.7606    0.2969 C   0  0  0  0  0  0
   -2.8938   -5.4392    1.0131 C   0  0  0  0  0  0
   -2.8530   -6.9793    0.9617 C   0  0  0  0  0  0
   -2.6612   -7.5089   -0.4685 C   0  0  0  0  0  0
   -1.4064   -6.9074   -1.1211 C   0  0  0  0  0  0
   -1.4185   -5.3660   -1.1045 C   0  0  0  0  0  0
   -4.4963    1.3375    0.2232 H   0  0  0  0  0  0
    0.2101    3.0131    0.4414 H   0  0  0  0  0  0
   -1.6851    4.5706    0.4582 H   0  0  0  0  0  0
   -3.9921    3.7592    0.3525 H   0  0  0  0  0  0
   -3.1444   -1.1908    0.1300 H   0  0  0  0  0  0
   -2.6890   -2.9044    0.4465 H   0  0  0  0  0  0
   -0.8353   -5.0399    0.9033 H   0  0  0  0  0  0
   -2.9418   -5.1154    2.0540 H   0  0  0  0  0  0
   -3.8211   -5.1148    0.5379 H   0  0  0  0  0  0
   -2.0394   -7.3402    1.5931 H   0  0  0  0  0  0
   -3.7700   -7.3876    1.3884 H   0  0  0  0  0  0
   -2.5873   -8.5971   -0.4554 H   0  0  0  0  0  0
   -3.5392   -7.2687   -1.0703 H   0  0  0  0  0  0
   -0.5199   -7.2657   -0.5954 H   0  0  0  0  0  0
   -1.3139   -7.2657   -2.1471 H   0  0  0  0  0  0
   -2.1920   -5.0285   -1.7959 H   0  0  0  0  0  0
   -0.4673   -5.0016   -1.4943 H   0  0  0  0  0  0
    3.8166    2.7249    0.5139 C   0  0  0  0  0  0
    2.8534    1.5881    0.2543 C   0  0  0  0  0  0
    1.9691    1.1235    1.0411 N   0  0  0  0  0  0
    1.3433    0.0328    0.3545 C   0  0  2  0  0  0
    1.9750    0.0792   -1.0200 C   0  0  0  0  0  0
    2.9270    0.9936   -0.9758 O   0  0  0  0  0  0
    1.6988   -0.5567   -2.0367 O   0  0  0  0  0  0
    3.6951    3.1273    1.5202 H   0  0  0  0  0  0
    3.6543    3.5387   -0.1930 H   0  0  0  0  0  0
    4.8484    2.3892    0.4111 H   0  0  0  0  0  0
    1.6409   -0.8855    0.8614 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 37  1  0  0  0
 37 38  2  0  0  0
 37 41  1  0  0  0
 38 39  1  0  0  0
 39 46  1  0  0  0
 39 40  1  0  0  0
 40 41  1  0  0  0
 40 42  2  0  0  0
M  END
> <s_m_entry_id>
7194

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34134.8078113231

> <r_psp_Prime_Solv_GB>
-5191.49147060431

> <r_psp_Prime_Coulomb>
-26486.5881401234

> <r_psp_Prime_vdW>
-4063.04848757785

> <r_psp_Prime_Covalent>
4424.86938704818

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2172.0074614319

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.289104646338

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.501964506133

> <r_psp_Prime_Bond_SGB>
49988.4019911508

> <r_psp_Prime_Angle_Covalent>
2222.86094462706

> <r_psp_Prime_Angle_SGB>
-21665.1429552583

> <r_psp_Prime_Torsion_Covalent>
1734.50647791499

> <r_psp_Prime_NB14_LJ>
4237.48537244115

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25548.3097960323

> <r_psp_Prime_NB14_SGB>
-15622.6561150767

> <r_psp_Prime_NBShort_LJ>
-7885.78829489641

> <r_psp_Prime_NBShort_Lipo>
-2172.0074614319

> <r_psp_Prime_NBShort_Elec>
-53050.7877746245

> <r_psp_Prime_NBShort_SGB>
18026.1294188375

> <r_psp_Prime_NBLong_LJ>
-414.745565122596

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1015.88983846882

> <r_psp_Prime_NBLong_SGB>
-1167.45253138651

> <r_psp_Prime_Self_SGB>
-34750.7712788711

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
118

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDQEBIXShDKE8zKT1PKU49QzNbQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.461197

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,207613278-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
741

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.18584832454675

> <r_i_glide_ligand_efficiency>
-0.32743393298187

> <r_i_glide_ligand_efficiency_sa>
-0.957422627104515

> <r_i_glide_ligand_efficiency_ln>
-1.94029136299656

> <r_i_glide_gscore>
-8.18584832454675

> <r_i_glide_evdw>
-40.0251770019531

> <r_i_glide_ecoul>
-1.61183977127075

> <r_i_glide_energy>
-41.6370167732239

> <r_i_glide_einternal>
3.17305564880371

> <r_i_glide_emodel>
-60.3992048272712

> <i_i_glide_confnum>
5

> <i_i_glide_posenum>
316

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
207613278

> <s_rge_R1_s_m_title>
207613278

> <s_rge_R1_s_m_entry_id>
16525

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.299

> <s_rge_R1_s_m_smiles>
[*]c1c(O)oc(n1)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
215

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
299

> <r_rge_R1_r_sd_MW>
99.088

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
3

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
46.26

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.0802

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1ncc(o1)O

> <i_rge_R1_i_sd_canvasUID>
244

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1ncc(o1)O

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
3cf5c09bc2ce3422820e78578dfce1e3141b82eab535e0a869c0c2e4

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-42.1762550749845

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.55849017079163

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.21139865167243

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.191499563157322

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.2112347291486

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
27.9156754317282

> <r_psp_MMGBSA_dG_Bind_vdW>
-50.3421046952117

> <r_psp_Lig_Strain_Energy>
8.14412444990697

> <r_psp_Lig_Strain_Coulomb>
2.04109831117876

> <r_psp_Lig_Strain_Covalent>
6.21159951978811

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0964132346403246

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.24092448753183

> <r_psp_Lig_Strain_vdW>
1.22876434111225

> <r_psp_Ligand_Energy>
2.61948448564669

> <r_psp_Ligand_Coulomb>
-22.113836009577

> <r_psp_Ligand_Covalent>
28.2514625750999

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.27159436527511

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.8553656734516

> <r_psp_Ligand_vdW>
10.6088179588505

> <r_psp_Complex_Energy>
-34134.8078113231

> <r_psp_Complex_Coulomb>
-26486.5881401234

> <r_psp_Complex_Covalent>
4424.86938704818

> <r_psp_Complex_Hbond>
-550.289104646338

> <r_psp_Complex_Lipo>
-2172.0074614319

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5191.49147060431

> <r_psp_Complex_vdW>
-4063.04848757785

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.320379524841

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-7.59958848200768

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868114916375

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.191499563157095

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.1148214945033

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
29.1565999192626

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-51.5708690363285

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.68705020299938

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.53057530449907

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.99703637314381

> <r_i_glide_lipo>
-3.97469162853677

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.62529626936906

> <r_i_glide_erotb>
0.657174389147357

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1604

> <s_epik_Chemistry_Notes>
This compound has an imine and may undergo hydrolysis.

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   339.393

> <r_qp_dipole>
     6.287

> <r_qp_SASA>
   627.408

> <r_qp_FOSA>
   343.680

> <r_qp_FISA>
   113.060

> <r_qp_PISA>
   170.667

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1093.778

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     6.500

> <r_qp_dip^2/V>
   0.0361424

> <r_qp_ACxDN^.5/SA>
   0.0146514

> <r_qp_glob>
   0.8182788

> <r_qp_QPpolrz>
    37.965

> <r_qp_QPlogPC16>
    10.807

> <r_qp_QPlogPoct>
    19.209

> <r_qp_QPlogPw>
    12.050

> <r_qp_QPlogPo/w>
     2.733

> <r_qp_QPlogS>
    -5.039

> <r_qp_CIQPlogS>
    -4.263

> <r_qp_QPlogHERG>
    -5.286

> <r_qp_QPPCaco>
   838.974

> <r_qp_QPlogBB>
    -0.683

> <r_qp_QPPMDCK>
   409.196

> <r_qp_QPlogKp>
    -2.810

> <r_qp_IP(eV)>
     8.552

> <r_qp_EA(eV)>
     0.558

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.235

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    95.277

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    98.661

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
7

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00480620259353198

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,222568019
                    3D
 Structure written by MMmdl.
 46 49  0  0  1  0            999 V2000
   -3.3219    1.7022    0.1473 C   0  0  0  0  0  0
   -2.2602    0.7935    0.0751 C   0  0  0  0  0  0
   -0.8969    1.2045    0.0616 C   0  0  0  0  0  0
   -0.6162    2.5810    0.1329 C   0  0  0  0  0  0
   -1.6705    3.4894    0.2070 C   0  0  0  0  0  0
   -2.9930    3.0559    0.2128 C   0  0  0  0  0  0
   -0.0866    0.0143   -0.0221 C   0  0  0  0  0  0
   -0.9670   -1.0782   -0.0369 C   0  0  0  0  0  0
   -2.2527   -0.5790    0.0017 N   0  0  0  0  0  0
   -0.6799   -2.4906   -0.1893 C   0  0  0  0  0  0
   -1.6373   -3.3156    0.2812 N   0  0  0  0  0  0
    0.3708   -2.8843   -0.6977 O   0  0  0  0  0  0
   -1.6025   -4.7790    0.2470 C   0  0  0  0  0  0
   -2.5751   -5.4279    1.2612 C   0  0  0  0  0  0
   -2.5710   -6.9686    1.2265 C   0  0  0  0  0  0
   -2.7699   -7.5186   -0.1948 C   0  0  0  0  0  0
   -1.7209   -6.9487   -1.1629 C   0  0  0  0  0  0
   -1.7038   -5.4071   -1.1693 C   0  0  0  0  0  0
   -4.3527    1.3793    0.1543 H   0  0  0  0  0  0
    0.4028    2.9381    0.1327 H   0  0  0  0  0  0
   -1.4583    4.5473    0.2610 H   0  0  0  0  0  0
   -3.7851    3.7881    0.2706 H   0  0  0  0  0  0
   -3.0597   -1.1849   -0.0295 H   0  0  0  0  0  0
   -2.4923   -2.9053    0.6259 H   0  0  0  0  0  0
   -0.6116   -5.0643    0.6101 H   0  0  0  0  0  0
   -2.3455   -5.0907    2.2730 H   0  0  0  0  0  0
   -3.5897   -5.0933    1.0390 H   0  0  0  0  0  0
   -1.6249   -7.3360    1.6272 H   0  0  0  0  0  0
   -3.3487   -7.3554    1.8860 H   0  0  0  0  0  0
   -2.7129   -8.6076   -0.1834 H   0  0  0  0  0  0
   -3.7712   -7.2687   -0.5487 H   0  0  0  0  0  0
   -0.7337   -7.3184   -0.8819 H   0  0  0  0  0  0
   -1.9066   -7.3209   -2.1712 H   0  0  0  0  0  0
   -2.6260   -5.0636   -1.6407 H   0  0  0  0  0  0
   -0.8814   -5.0655   -1.7991 H   0  0  0  0  0  0
    4.8591    0.8768   -1.0553 C   0  0  0  0  0  0
    3.5052    0.4288   -0.5599 C   0  0  0  0  0  0
    2.2070    0.7958   -0.8804 C   0  0  0  0  0  0
    1.8369    1.6908   -1.7680 F   0  0  0  0  0  0
    1.3781    0.0032   -0.0649 C   0  0  0  0  0  0
    2.0824   -0.7947    0.7086 N   0  0  0  0  0  0
    3.3539   -0.5345    0.4002 N   0  0  0  0  0  0
    4.1184   -1.0176    0.8494 H   0  0  0  0  0  0
    4.7769    1.6784   -1.7896 H   0  0  0  0  0  0
    5.4033    0.0604   -1.5305 H   0  0  0  0  0  0
    5.4823    1.2495   -0.2420 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 46  1  0  0  0
 37 42  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 40 41  2  0  0  0
 41 42  1  0  0  0
 42 43  1  0  0  0
M  END
> <s_m_entry_id>
7677

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34114.229266825

> <r_psp_Prime_Solv_GB>
-5184.8499577972

> <r_psp_Prime_Coulomb>
-26471.9692483975

> <r_psp_Prime_vdW>
-4061.10806270434

> <r_psp_Prime_Covalent>
4423.79299531815

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.18065215746

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.661807099085

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.814049687781

> <r_psp_Prime_Bond_SGB>
49966.7510184863

> <r_psp_Prime_Angle_Covalent>
2223.68801287979

> <r_psp_Prime_Angle_SGB>
-21649.2997311247

> <r_psp_Prime_Torsion_Covalent>
1732.29093275058

> <r_psp_Prime_NB14_LJ>
4237.39114787151

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25588.2711318233

> <r_psp_Prime_NB14_SGB>
-15628.3085024725

> <r_psp_Prime_NBShort_LJ>
-7883.89224467903

> <r_psp_Prime_NBShort_Lipo>
-2173.18065215746

> <r_psp_Prime_NBShort_Elec>
-53078.7440172905

> <r_psp_Prime_NBShort_SGB>
18023.8792731526

> <r_psp_Prime_NBLong_LJ>
-414.606965896815

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.50363706973

> <r_psp_Prime_NBLong_SGB>
-1159.60509590395

> <r_psp_Prime_Self_SGB>
-34738.2669199349

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
601

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKG5bbkhdMyljKEYpYzNbQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.184891

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,222568019-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
744

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-9.11822607013995

> <r_i_glide_ligand_efficiency>
-0.364729042805598

> <r_i_glide_ligand_efficiency_sa>
-1.06647418966069

> <r_i_glide_ligand_efficiency_ln>
-2.16129282980847

> <r_i_glide_gscore>
-9.11822607013995

> <r_i_glide_evdw>
-41.7048492431641

> <r_i_glide_ecoul>
-2.69059324264526

> <r_i_glide_energy>
-44.3954424858093

> <r_i_glide_einternal>
3.18123030662537

> <r_i_glide_emodel>
-65.1537376077834

> <i_i_glide_confnum>
68

> <i_i_glide_posenum>
135

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
222568019

> <s_rge_R1_s_m_title>
222568019

> <s_rge_R1_s_m_entry_id>
16528

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.300

> <s_rge_R1_s_m_smiles>
[*]c1c(F)c(C)[nH]n1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
216

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
300

> <r_rge_R1_r_sd_MW>
100.0943

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
28.68

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.2915

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1c(F)cn[nH]1

> <i_rge_R1_i_sd_canvasUID>
245

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1c(F)cn[nH]1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
dd06d160b8a5f67c6444c5d2e3493c4885f8125bedfd68df6a7ac00a

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-37.2095172791596

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-8.0339974994713

> <r_psp_MMGBSA_dG_Bind_Covalent>
8.60933837478387

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.56420201590447

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.2847139315181

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
32.8390682279833

> <r_psp_MMGBSA_dG_Bind_vdW>
-48.7750104349311

> <r_psp_Lig_Strain_Energy>
10.7802922063889

> <r_psp_Lig_Strain_Coulomb>
2.14712070439687

> <r_psp_Lig_Strain_Covalent>
8.6095392428983

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.148633959800464

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.365511754212079

> <r_psp_Lig_Strain_vdW>
0.240510053505414

> <r_psp_Ligand_Energy>
18.2312911879829

> <r_psp_Ligand_Coulomb>
-5.01943695499721

> <r_psp_Ligand_Covalent>
24.7771311219576

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.37130588845955

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.1372456625969

> <r_psp_Ligand_vdW>
10.9821485720789

> <r_psp_Complex_Energy>
-34114.229266825

> <r_psp_Complex_Coulomb>
-26471.9692483975

> <r_psp_Complex_Covalent>
4423.79299531815

> <r_psp_Complex_Hbond>
-550.661807099085

> <r_psp_Complex_Lipo>
-2173.18065215746

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5184.8499577972

> <r_psp_Complex_vdW>
-4061.10806270434

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-47.9898094854943

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-10.1811182039091

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.564202015904243

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.4333478913136

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
33.2045799821972

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.0155204884409

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.48838069116639

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.23257103674958

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.81977067441232

> <r_i_glide_lipo>
-4.14489539980028

> <r_i_glide_hbond>
-0.0351683733222406

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-3.10306523789343

> <r_i_glide_erotb>
0.653734389430987

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
218

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   340.399

> <r_qp_dipole>
     3.558

> <r_qp_SASA>
   644.400

> <r_qp_FOSA>
   332.917

> <r_qp_FISA>
    97.641

> <r_qp_PISA>
   185.224

> <r_qp_WPSA>
    28.618

> <r_qp_volume>
  1105.780

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0114513

> <r_qp_ACxDN^.5/SA>
   0.0094075

> <r_qp_glob>
   0.8025198

> <r_qp_QPpolrz>
    38.584

> <r_qp_QPlogPC16>
    10.958

> <r_qp_QPlogPoct>
    18.952

> <r_qp_QPlogPw>
    10.604

> <r_qp_QPlogPo/w>
     3.973

> <r_qp_QPlogS>
    -6.131

> <r_qp_CIQPlogS>
    -5.307

> <r_qp_QPlogHERG>
    -5.611

> <r_qp_QPPCaco>
  1174.818

> <r_qp_QPlogBB>
    -0.498

> <r_qp_QPPMDCK>
   844.790

> <r_qp_QPlogKp>
    -2.475

> <r_qp_IP(eV)>
     8.216

> <r_qp_EA(eV)>
     0.354

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.660

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
    28.618

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    76.334

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000844860893966127

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,222568019
                    3D
 Structure written by MMmdl.
 46 49  0  0  1  0            999 V2000
   -3.2822    1.6884   -0.4815 C   0  0  0  0  0  0
   -2.2247    0.7833   -0.3380 C   0  0  0  0  0  0
   -0.8964    1.1959   -0.0397 C   0  0  0  0  0  0
   -0.6449    2.5698    0.1209 C   0  0  0  0  0  0
   -1.6951    3.4755   -0.0188 C   0  0  0  0  0  0
   -2.9840    3.0406   -0.3143 C   0  0  0  0  0  0
   -0.0719    0.0157    0.0262 C   0  0  0  0  0  0
   -0.9199   -1.0782   -0.2024 C   0  0  0  0  0  0
   -2.1895   -0.5867   -0.4321 N   0  0  0  0  0  0
   -0.5968   -2.4944   -0.2203 C   0  0  0  0  0  0
   -1.6478   -3.3251   -0.3821 N   0  0  0  0  0  0
    0.5615   -2.8930   -0.0916 O   0  0  0  0  0  0
   -1.5871   -4.7886   -0.3968 C   0  0  0  0  0  0
   -1.2195   -5.4425    0.9628 C   0  0  0  0  0  0
   -1.2116   -6.9834    0.9260 C   0  0  0  0  0  0
   -2.5080   -7.5602    0.3346 C   0  0  0  0  0  0
   -2.7908   -6.9798   -1.0604 C   0  0  0  0  0  0
   -2.8282   -5.4387   -1.0552 C   0  0  0  0  0  0
   -4.2872    1.3642   -0.7090 H   0  0  0  0  0  0
    0.3489    2.9255    0.3507 H   0  0  0  0  0  0
   -1.5062    4.5321    0.1039 H   0  0  0  0  0  0
   -3.7739    3.7708   -0.4153 H   0  0  0  0  0  0
   -2.9691   -1.1963   -0.6314 H   0  0  0  0  0  0
   -2.5742   -2.9256   -0.3988 H   0  0  0  0  0  0
   -0.7649   -5.0487   -1.0687 H   0  0  0  0  0  0
   -0.2450   -5.0930    1.3063 H   0  0  0  0  0  0
   -1.9481   -5.1278    1.7117 H   0  0  0  0  0  0
   -0.3614   -7.3245    0.3328 H   0  0  0  0  0  0
   -1.0550   -7.3765    1.9314 H   0  0  0  0  0  0
   -2.4391   -8.6472    0.2777 H   0  0  0  0  0  0
   -3.3445   -7.3409    1.0000 H   0  0  0  0  0  0
   -2.0217   -7.3195   -1.7559 H   0  0  0  0  0  0
   -3.7352   -7.3719   -1.4401 H   0  0  0  0  0  0
   -3.7204   -5.1290   -0.5080 H   0  0  0  0  0  0
   -2.9442   -5.0788   -2.0788 H   0  0  0  0  0  0
    1.4212    0.0343    0.3181 C   0  0  0  0  0  0
    1.6894   -0.0480    1.8054 C   0  0  0  0  0  0
    2.1933    0.8575    2.7275 C   0  0  0  0  0  0
    2.5907    2.0891    2.5054 F   0  0  0  0  0  0
    2.1838    0.1717    3.9485 C   0  0  0  0  0  0
    1.7213   -1.0512    3.8438 N   0  0  0  0  0  0
    1.4264   -1.1718    2.5470 N   0  0  0  0  0  0
    1.0444   -2.0255    2.1656 H   0  0  0  0  0  0
    1.9382   -0.7727   -0.2000 H   0  0  0  0  0  0
    1.8691    0.9402   -0.0919 H   0  0  0  0  0  0
    2.5107    0.5704    4.8974 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 42  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 40 41  2  0  0  0
 40 46  1  0  0  0
 41 42  1  0  0  0
 42 43  1  0  0  0
M  END
> <s_m_entry_id>
7699

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34124.5983637171

> <r_psp_Prime_Solv_GB>
-5197.38699668804

> <r_psp_Prime_Coulomb>
-26466.1871547503

> <r_psp_Prime_vdW>
-4061.51643000806

> <r_psp_Prime_Covalent>
4420.32129010073

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.478661222

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.097877161897

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.051886517486

> <r_psp_Prime_Bond_SGB>
49963.5396706521

> <r_psp_Prime_Angle_Covalent>
2225.38495136353

> <r_psp_Prime_Angle_SGB>
-21648.5655749418

> <r_psp_Prime_Torsion_Covalent>
1727.88445221972

> <r_psp_Prime_NB14_LJ>
4237.6196663238

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25579.1021179755

> <r_psp_Prime_NB14_SGB>
-15625.0233442577

> <r_psp_Prime_NBShort_LJ>
-7884.13210330803

> <r_psp_Prime_NBShort_Lipo>
-2173.478661222

> <r_psp_Prime_NBShort_Elec>
-53067.3944603581

> <r_psp_Prime_NBShort_SGB>
18019.0428341928

> <r_psp_Prime_NBLong_LJ>
-415.003993023822

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1022.10518763229

> <r_psp_Prime_NBLong_SGB>
-1169.9713606384

> <r_psp_Prime_Self_SGB>
-34736.409221695

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
623

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W25IXTFuW2NIXWMoRiljMVtDSDJdYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
33.527155

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,222568019-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
743

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.32396741429321

> <r_i_glide_ligand_efficiency>
-0.332958696571728

> <r_i_glide_ligand_efficiency_sa>
-0.973577133823361

> <r_i_glide_ligand_efficiency_ln>
-1.97302972636158

> <r_i_glide_gscore>
-8.32396741429321

> <r_i_glide_evdw>
-43.295051574707

> <r_i_glide_ecoul>
-1.07567274570465

> <r_i_glide_energy>
-44.3707243204117

> <r_i_glide_einternal>
1.8416485786438

> <r_i_glide_emodel>
-65.7901169498738

> <i_i_glide_confnum>
52

> <i_i_glide_posenum>
325

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
222568019

> <s_rge_R1_s_m_title>
222568019

> <s_rge_R1_s_m_entry_id>
16527

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.300

> <s_rge_R1_s_m_smiles>
[*]Cc1c(F)cn[nH]1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
216

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
300

> <r_rge_R1_r_sd_MW>
100.0943

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
28.68

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.2915

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1c(F)cn[nH]1

> <i_rge_R1_i_sd_canvasUID>
245

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1c(F)cn[nH]1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
5225a61fe369ce9e58a73ec9b4ec0b78b46d81a6a04448b031cfcc36

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-44.7123492322935

> <r_psp_MMGBSA_dG_Bind_Coulomb>
5.20617243797824

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.54179559377462

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.000272078716420765

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.4772844320614

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
15.9030619967289

> <r_psp_MMGBSA_dG_Bind_vdW>
-48.8858227499127

> <r_psp_Lig_Strain_Energy>
7.26180356613581

> <r_psp_Lig_Strain_Coulomb>
2.6339004179224

> <r_psp_Lig_Strain_Covalent>
4.54199646188692

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.170689719686392

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.188228514551227

> <r_psp_Lig_Strain_vdW>
0.444824920564098

> <r_psp_Ligand_Energy>
15.3650262489819

> <r_psp_Ligand_Coulomb>
-12.4775132452701

> <r_psp_Ligand_Covalent>
25.3729686855487

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.47674445246011

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-6.73827832218342

> <r_psp_Ligand_vdW>
10.6845935833468

> <r_psp_Complex_Energy>
-34124.5983637171

> <r_psp_Complex_Coulomb>
-26466.1871547503

> <r_psp_Complex_Covalent>
4420.32129010073

> <r_psp_Complex_Hbond>
-550.097877161897

> <r_psp_Complex_Lipo>
-2173.478661222

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5197.38699668804

> <r_psp_Complex_vdW>
-4061.51643000806

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-51.9741527983788

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
2.57227202001377

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.000272078716193391

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.30659471237

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
16.0912905112818

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.3306476704815

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.78849396929174

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.68274095393761

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.5981666890351

> <r_i_glide_lipo>
-4.03198716554391

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.78304474494698

> <r_i_glide_erotb>
0.817167986788734

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1359

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   340.399

> <r_qp_dipole>
     9.523

> <r_qp_SASA>
   629.758

> <r_qp_FOSA>
   269.852

> <r_qp_FISA>
    93.465

> <r_qp_PISA>
   230.080

> <r_qp_WPSA>
    36.362

> <r_qp_volume>
  1095.887

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0827530

> <r_qp_ACxDN^.5/SA>
   0.0096262

> <r_qp_glob>
   0.8162723

> <r_qp_QPpolrz>
    37.332

> <r_qp_QPlogPC16>
    11.099

> <r_qp_QPlogPoct>
    19.566

> <r_qp_QPlogPw>
    10.407

> <r_qp_QPlogPo/w>
     4.029

> <r_qp_QPlogS>
    -5.583

> <r_qp_CIQPlogS>
    -5.307

> <r_qp_QPlogHERG>
    -5.602

> <r_qp_QPPCaco>
  1286.990

> <r_qp_QPlogBB>
    -0.524

> <r_qp_QPPMDCK>
  1027.963

> <r_qp_QPlogKp>
    -2.048

> <r_qp_IP(eV)>
     8.658

> <r_qp_EA(eV)>
     0.720

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.556

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
    36.362

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    76.319

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00796576692461376

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,233172950
                    3D
 Structure written by MMmdl.
 50 53  0  0  1  0            999 V2000
   -3.3475   -1.4219   -0.2383 C   0  0  0  0  0  0
   -2.2073   -0.6124   -0.1868 C   0  0  0  0  0  0
   -0.8966   -1.1497   -0.0331 C   0  0  0  0  0  0
   -0.7481   -2.5417    0.0814 C   0  0  0  0  0  0
   -1.8831   -3.3493    0.0359 C   0  0  0  0  0  0
   -3.1522   -2.7985   -0.1225 C   0  0  0  0  0  0
    0.0121   -0.0380   -0.0435 C   0  0  0  0  0  0
   -0.7457    1.1329   -0.1277 C   0  0  0  0  0  0
   -2.0643    0.7565   -0.2614 N   0  0  0  0  0  0
   -0.3287    2.5136   -0.2010 C   0  0  0  0  0  0
    0.9335    2.7365    0.2111 N   0  0  0  0  0  0
   -1.0913    3.3984   -0.5950 O   0  0  0  0  0  0
    1.6259    4.0250    0.2102 C   0  0  0  0  0  0
    2.8451    4.0526    1.1634 C   0  0  0  0  0  0
    3.6009    5.3959    1.1609 C   0  0  0  0  0  0
    3.9708    5.8517   -0.2599 C   0  0  0  0  0  0
    2.7303    5.9186   -1.1652 C   0  0  0  0  0  0
    1.9574    4.5856   -1.1988 C   0  0  0  0  0  0
   -4.3382   -1.0086   -0.3574 H   0  0  0  0  0  0
    0.2288   -2.9848    0.2057 H   0  0  0  0  0  0
   -1.7770   -4.4207    0.1245 H   0  0  0  0  0  0
   -4.0092   -3.4553   -0.1544 H   0  0  0  0  0  0
   -2.8010    1.4378   -0.3780 H   0  0  0  0  0  0
    1.4960    1.9337    0.4555 H   0  0  0  0  0  0
    0.9278    4.7432    0.6478 H   0  0  0  0  0  0
    2.5334    3.8162    2.1819 H   0  0  0  0  0  0
    3.5472    3.2737    0.8602 H   0  0  0  0  0  0
    2.9822    6.1589    1.6361 H   0  0  0  0  0  0
    4.5015    5.3152    1.7708 H   0  0  0  0  0  0
    4.4569    6.8274   -0.2231 H   0  0  0  0  0  0
    4.7003    5.1621   -0.6879 H   0  0  0  0  0  0
    2.0670    6.7095   -0.8112 H   0  0  0  0  0  0
    3.0246    6.2014   -2.1767 H   0  0  0  0  0  0
    2.5678    3.8552   -1.7328 H   0  0  0  0  0  0
    1.0451    4.7187   -1.7817 H   0  0  0  0  0  0
    4.3978   -0.0080   -2.2086 C   0  0  0  0  0  0
    3.4003   -0.7303   -1.2871 C   0  0  0  0  0  0
    4.0311   -1.2654    0.0122 C   0  0  0  0  0  0
    2.0172   -0.1329   -1.2026 C   0  0  1  0  0  0
    2.2448   -1.4763   -1.8993 C   0  0  0  0  0  0
    1.3734   -0.1240    0.0663 O   0  0  0  0  0  0
    4.8736    0.8266   -1.6927 H   0  0  0  0  0  0
    3.9138    0.3942   -3.0998 H   0  0  0  0  0  0
    5.1821   -0.6875   -2.5431 H   0  0  0  0  0  0
    3.2998   -1.7607    0.6523 H   0  0  0  0  0  0
    4.4778   -0.4574    0.5923 H   0  0  0  0  0  0
    4.8126   -1.9932   -0.2066 H   0  0  0  0  0  0
    1.7719    0.7529   -1.7927 H   0  0  0  0  0  0
    2.1550   -1.5232   -2.9847 H   0  0  0  0  0  0
    1.8913   -2.3895   -1.4215 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 40  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 38 45  1  0  0  0
 38 46  1  0  0  0
 38 47  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 48  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
M  END
> <s_m_entry_id>
7875

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34113.5890665539

> <r_psp_Prime_Solv_GB>
-5199.1354270574

> <r_psp_Prime_Coulomb>
-26475.8154856399

> <r_psp_Prime_vdW>
-4031.86531273377

> <r_psp_Prime_Covalent>
4423.84493596786

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2182.01564093007

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.129935367708

> <r_psp_Prime_Packing>
-58.0643092325144

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.794132539898

> <r_psp_Prime_Bond_SGB>
49962.8889429707

> <r_psp_Prime_Angle_Covalent>
2230.59719660527

> <r_psp_Prime_Angle_SGB>
-21650.822558208

> <r_psp_Prime_Torsion_Covalent>
1724.4536068227

> <r_psp_Prime_NB14_LJ>
4240.14671735182

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25550.0253710312

> <r_psp_Prime_NB14_SGB>
-15621.0298342986

> <r_psp_Prime_NBShort_LJ>
-7856.63792702827

> <r_psp_Prime_NBShort_Lipo>
-2182.01564093007

> <r_psp_Prime_NBShort_Elec>
-53043.3638013752

> <r_psp_Prime_NBShort_SGB>
18013.5682964393

> <r_psp_Prime_NBLong_LJ>
-415.374103057316

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.52294470415

> <r_psp_Prime_NBLong_SGB>
-1169.97892750929

> <r_psp_Prime_Self_SGB>
-34733.7613464515

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
799

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE9bQ0BIXShbQ0gyXTMpQzMoW0NIM10pW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
32.251351

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,233172950-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1598

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-6.32899165767297

> <r_i_glide_ligand_efficiency>
-0.263707985736374

> <r_i_glide_ligand_efficiency_sa>
-0.760665457424023

> <r_i_glide_ligand_efficiency_ln>
-1.51481812218439

> <r_i_glide_gscore>
-6.32899165767297

> <r_i_glide_evdw>
-27.299732208252

> <r_i_glide_ecoul>
0.760097444057465

> <r_i_glide_energy>
-26.5396347641945

> <r_i_glide_einternal>
4.09929227828979

> <r_i_glide_emodel>
-29.9483513526326

> <i_i_glide_confnum>
33

> <i_i_glide_posenum>
268

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
233172950

> <s_rge_R1_s_m_title>
233172950

> <s_rge_R1_s_m_entry_id>
17311

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.678

> <s_rge_R1_s_m_smiles>
[*]O[C@@H](C1)C1(C)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
549

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
678

> <r_rge_R1_r_sd_MW>
86.1323

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.7247

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC1(C)[C@H](C1)O

> <i_rge_R1_i_sd_canvasUID>
619

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC1(C)[C@H](C1)O

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
877324c3ee5d9c76f7487a14e4bad6e089f8584ff41b6169b37fb8ba

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-22.395988546421

> <r_psp_MMGBSA_dG_Bind_Coulomb>
4.96338275832022

> <r_psp_MMGBSA_dG_Bind_Covalent>
9.61899832148265

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0323302845266653

> <r_psp_MMGBSA_dG_Bind_Lipo>
-28.3181418356976

> <r_psp_MMGBSA_dG_Bind_Packing>
-2.2196668053055

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
12.5745701545466

> <r_psp_MMGBSA_dG_Bind_vdW>
-18.9828008551485

> <r_psp_Lig_Strain_Energy>
16.5842639978354

> <r_psp_Lig_Strain_Coulomb>
1.33989165692401

> <r_psp_Lig_Strain_Covalent>
9.61919918959462

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0768053737153056

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.338580307914071

> <r_psp_Lig_Strain_vdW>
6.04055883294612

> <r_psp_Ligand_Energy>
4.05796272634298

> <r_psp_Ligand_Coulomb>
-21.8630544552445

> <r_psp_Ligand_Covalent>
23.8194118249692

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-3.17286675689511

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-5.15821684935773

> <r_psp_Ligand_vdW>
10.4326889628711

> <r_psp_Complex_Energy>
-34113.5890665539

> <r_psp_Complex_Coulomb>
-26475.8154856399

> <r_psp_Complex_Covalent>
4423.84493596786

> <r_psp_Complex_Hbond>
-550.129935367708

> <r_psp_Complex_Lipo>
-2182.01564093007

> <r_psp_Complex_Packing>
-58.0643092325144

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5199.1354270574

> <r_psp_Complex_vdW>
-4031.86531273377

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-38.9802525442065

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
3.62349110135619

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0323302845264379

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-28.241336461977

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-2.21966680530555

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
12.913150462462

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-25.0233596880994

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-0.933166189434208

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.39974928415131

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-5.36038774410809

> <r_i_glide_lipo>
-4.19207542904089

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.74192532669619

> <r_i_glide_erotb>
0.880019047473601

> <r_i_glide_esite>
-0.0240379556055151

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2448

> <s_rge_R1_s_st_Chirality_1>
4_S_6_2_5_13

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   326.438

> <r_qp_dipole>
     2.824

> <r_qp_SASA>
   615.427

> <r_qp_FOSA>
   384.547

> <r_qp_FISA>
    62.505

> <r_qp_PISA>
   168.375

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1118.776

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0071278

> <r_qp_ACxDN^.5/SA>
   0.0074683

> <r_qp_glob>
   0.8468711

> <r_qp_QPpolrz>
    37.659

> <r_qp_QPlogPC16>
    10.704

> <r_qp_QPlogPoct>
    16.741

> <r_qp_QPlogPw>
     8.019

> <r_qp_QPlogPo/w>
     4.507

> <r_qp_QPlogS>
    -5.470

> <r_qp_CIQPlogS>
    -4.747

> <r_qp_QPlogHERG>
    -4.813

> <r_qp_QPPCaco>
  2530.238

> <r_qp_QPlogBB>
    -0.259

> <r_qp_QPPMDCK>
  1349.335

> <r_qp_QPlogKp>
    -1.694

> <r_qp_IP(eV)>
     8.412

> <r_qp_EA(eV)>
     0.520

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.781

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    54.890

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0223628599119593

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,233172950
                    3D
 Structure written by MMmdl.
 50 53  0  0  1  0            999 V2000
   -3.2213    1.7434   -0.3779 C   0  0  0  0  0  0
   -2.1727    0.8203   -0.2974 C   0  0  0  0  0  0
   -0.8168    1.2116   -0.1133 C   0  0  0  0  0  0
   -0.5287    2.5844   -0.0127 C   0  0  0  0  0  0
   -1.5695    3.5079   -0.0902 C   0  0  0  0  0  0
   -2.8859    3.0927   -0.2687 C   0  0  0  0  0  0
   -0.0113    0.0151   -0.0762 C   0  0  0  0  0  0
   -0.8963   -1.0611   -0.2320 C   0  0  0  0  0  0
   -2.1701   -0.5509   -0.3747 N   0  0  0  0  0  0
   -0.6029   -2.4752   -0.3408 C   0  0  0  0  0  0
   -1.6284   -3.2938   -0.0290 N   0  0  0  0  0  0
    0.5100   -2.8798   -0.6785 O   0  0  0  0  0  0
   -1.5942   -4.7577   -0.0650 C   0  0  0  0  0  0
   -2.7153   -5.4113    0.7784 C   0  0  0  0  0  0
   -2.6998   -6.9523    0.7398 C   0  0  0  0  0  0
   -2.6682   -7.4981   -0.6969 C   0  0  0  0  0  0
   -1.4827   -6.9195   -1.4860 C   0  0  0  0  0  0
   -1.4725   -5.3781   -1.4830 C   0  0  0  0  0  0
   -4.2468    1.4350   -0.5194 H   0  0  0  0  0  0
    0.4864    2.9267    0.1235 H   0  0  0  0  0  0
   -1.3517    4.5631   -0.0120 H   0  0  0  0  0  0
   -3.6675    3.8363   -0.3261 H   0  0  0  0  0  0
   -2.9703   -1.1483   -0.5233 H   0  0  0  0  0  0
   -2.5255   -2.8795    0.1753 H   0  0  0  0  0  0
   -0.6738   -5.0473    0.4492 H   0  0  0  0  0  0
   -2.6514   -5.0765    1.8148 H   0  0  0  0  0  0
   -3.6822   -5.0777    0.3977 H   0  0  0  0  0  0
   -1.8277   -7.3180    1.2843 H   0  0  0  0  0  0
   -3.5707   -7.3445    1.2662 H   0  0  0  0  0  0
   -2.6072   -8.5870   -0.6796 H   0  0  0  0  0  0
   -3.6023   -7.2525   -1.2044 H   0  0  0  0  0  0
   -0.5496   -7.2852   -1.0545 H   0  0  0  0  0  0
   -1.5051   -7.2876   -2.5124 H   0  0  0  0  0  0
   -2.3114   -5.0344   -2.0901 H   0  0  0  0  0  0
   -0.5641   -5.0302   -1.9763 H   0  0  0  0  0  0
    1.5016   -0.0001    0.1131 C   0  0  0  0  0  0
    1.9397   -0.0807    1.5971 C   0  0  1  0  0  0
    1.4817    1.1040    2.4756 C   0  0  0  0  0  0
    1.9720   -1.4676    2.2158 C   0  0  1  0  0  0
    3.2658   -0.7309    1.9149 C   0  0  0  0  0  0
    1.5921   -1.6419    3.5652 O   0  0  0  0  0  0
    1.9487   -0.8200   -0.4486 H   0  0  0  0  0  0
    1.9416    0.8926   -0.3326 H   0  0  0  0  0  0
    1.8705    1.0371    3.4922 H   0  0  0  0  0  0
    0.3952    1.1458    2.5498 H   0  0  0  0  0  0
    1.8285    2.0512    2.0626 H   0  0  0  0  0  0
    1.7464   -2.3352    1.5969 H   0  0  0  0  0  0
    3.8900   -1.0730    1.0891 H   0  0  0  0  0  0
    3.8599   -0.3348    2.7394 H   0  0  0  0  0  0
    0.6336   -1.6266    3.6145 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 37 40  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 38 44  1  0  0  0
 38 45  1  0  0  0
 38 46  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 47  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 41 50  1  0  0  0
M  END
> <s_m_entry_id>
7578

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34123.4083008819

> <r_psp_Prime_Solv_GB>
-5189.61828294929

> <r_psp_Prime_Coulomb>
-26483.0590273465

> <r_psp_Prime_vdW>
-4050.83914187352

> <r_psp_Prime_Covalent>
4426.97492553184

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2180.02481964314

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.589420559421

> <r_psp_Prime_Packing>
-55.8446424815244

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.539400208156

> <r_psp_Prime_Bond_SGB>
49978.0763276931

> <r_psp_Prime_Angle_Covalent>
2230.72292543528

> <r_psp_Prime_Angle_SGB>
-21658.417454135

> <r_psp_Prime_Torsion_Covalent>
1728.71259988841

> <r_psp_Prime_NB14_LJ>
4238.9582476646

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25563.6489562837

> <r_psp_Prime_NB14_SGB>
-15619.8034270435

> <r_psp_Prime_NBShort_LJ>
-7875.02798261631

> <r_psp_Prime_NBShort_Lipo>
-2180.02481964314

> <r_psp_Prime_NBShort_Elec>
-53059.7784385518

> <r_psp_Prime_NBShort_SGB>
18019.2996025605

> <r_psp_Prime_NBLong_LJ>
-414.7694069218

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1013.0704549216

> <r_psp_Prime_NBLong_SGB>
-1162.46925168562

> <r_psp_Prime_Self_SGB>
-34746.3040803388

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
502

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NAQF0zKFtDSDNdKVtDQEBIXShbQ0gyXTMpW09IXSljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
30.371212

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,233172950-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1596

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.82088628287113

> <r_i_glide_ligand_efficiency>
-0.367536928452964

> <r_i_glide_ligand_efficiency_sa>
-1.0601599531437

> <r_i_glide_ligand_efficiency_ln>
-2.1112428515878

> <r_i_glide_gscore>
-8.82088628287113

> <r_i_glide_evdw>
-37.7725410461426

> <r_i_glide_ecoul>
-0.700258910655975

> <r_i_glide_energy>
-38.4727999567986

> <r_i_glide_einternal>
1.27490592002869

> <r_i_glide_emodel>
-51.0812763538802

> <i_i_glide_confnum>
9

> <i_i_glide_posenum>
177

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
233172950

> <s_rge_R1_s_m_title>
233172950

> <s_rge_R1_s_m_entry_id>
17310

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.678

> <s_rge_R1_s_m_smiles>
[*]CC1(C)[C@H](C1)O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
549

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
678

> <r_rge_R1_r_sd_MW>
86.1323

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.7247

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC1(C)[C@H](C1)O

> <i_rge_R1_i_sd_canvasUID>
619

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC1(C)[C@H](C1)O

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
ed7fa4b1b1d502f8e50bcab820619b450e7ca4439ea031ddd7c40184

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-30.6585782145776

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.8564626465959

> <r_psp_MMGBSA_dG_Bind_Covalent>
14.9556772203287

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.491815476239594

> <r_psp_MMGBSA_dG_Bind_Lipo>
-27.3066642491863

> <r_psp_MMGBSA_dG_Bind_Packing>
-5.43155209697943e-008

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
26.0672220591659

> <r_psp_MMGBSA_dG_Bind_vdW>
-39.0265350676414

> <r_psp_Lig_Strain_Energy>
16.4722886822829

> <r_psp_Lig_Strain_Coulomb>
-0.562138940934311

> <r_psp_Lig_Strain_Covalent>
14.9558780884407

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.10444263071323

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.22563761164605

> <r_psp_Lig_Strain_vdW>
2.19974451570938

> <r_psp_Ligand_Energy>
2.50131806645359

> <r_psp_Ligand_Coulomb>
-19.2867507569271

> <r_psp_Ligand_Covalent>
21.6127224901034

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.19352305647249

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.13372464586601

> <r_psp_Ligand_vdW>
11.5025940356158

> <r_psp_Complex_Energy>
-34123.4083008819

> <r_psp_Complex_Coulomb>
-26483.0590273465

> <r_psp_Complex_Covalent>
4426.97492553184

> <r_psp_Complex_Hbond>
-550.589420559421

> <r_psp_Complex_Lipo>
-2180.02481964314

> <r_psp_Complex_Packing>
-55.8446424815244

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.61828294929

> <r_psp_Complex_vdW>
-4050.83914187352

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-47.1308668968122

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.2943237057043

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.491815476239367

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-27.4111068798948

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-5.43155707077858e-008

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
26.2928596708134

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-41.2262795833553

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.27744075894073

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.9161611384111

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-7.33800459723238

> <r_i_glide_lipo>
-5.42829528314638

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.27894415829282

> <r_i_glide_erotb>
0.880019047473601

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
533

> <s_rge_R1_s_st_Chirality_1>
4_S_6_2_5_13

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   326.438

> <r_qp_dipole>
     7.407

> <r_qp_SASA>
   626.250

> <r_qp_FOSA>
   377.790

> <r_qp_FISA>
    87.233

> <r_qp_PISA>
   161.227

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1114.453

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0492240

> <r_qp_ACxDN^.5/SA>
   0.0116162

> <r_qp_glob>
   0.8300904

> <r_qp_QPpolrz>
    36.776

> <r_qp_QPlogPC16>
    10.993

> <r_qp_QPlogPoct>
    18.990

> <r_qp_QPlogPw>
    10.344

> <r_qp_QPlogPo/w>
     3.721

> <r_qp_QPlogS>
    -5.028

> <r_qp_CIQPlogS>
    -4.302

> <r_qp_QPlogHERG>
    -5.050

> <r_qp_QPPCaco>
  1474.599

> <r_qp_QPlogBB>
    -0.582

> <r_qp_QPPMDCK>
   752.778

> <r_qp_QPlogKp>
    -2.079

> <r_qp_IP(eV)>
     8.459

> <r_qp_EA(eV)>
     0.481

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.467

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    70.050

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0255120701117445

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,252396482
                    3D
 Structure written by MMmdl.
 51 53  0  0  1  0            999 V2000
   -1.7956    4.5411    1.6394 C   0  0  0  0  0  0
   -1.3677    3.5510    0.7482 C   0  0  0  0  0  0
   -0.8626    2.2936    1.1810 C   0  0  0  0  0  0
   -0.7990    2.0426    2.5636 C   0  0  0  0  0  0
   -1.2238    3.0254    3.4558 C   0  0  0  0  0  0
   -1.7103    4.2471    2.9999 C   0  0  0  0  0  0
   -0.5132    1.5296    0.0078 C   0  0  0  0  0  0
   -0.8261    2.3342   -1.0989 C   0  0  0  0  0  0
   -1.3275    3.5297   -0.6238 N   0  0  0  0  0  0
   -0.6797    2.0402   -2.5149 C   0  0  0  0  0  0
   -1.0713    3.0239   -3.3520 N   0  0  0  0  0  0
   -0.2409    0.9591   -2.9088 O   0  0  0  0  0  0
   -1.0068    2.9790   -4.8143 C   0  0  0  0  0  0
   -1.9725    3.9809   -5.4929 C   0  0  0  0  0  0
   -1.8995    3.9636   -7.0325 C   0  0  0  0  0  0
   -0.4594    4.1143   -7.5481 C   0  0  0  0  0  0
    0.4636    3.0432   -6.9450 C   0  0  0  0  0  0
    0.4276    3.0395   -5.4040 C   0  0  0  0  0  0
   -2.1765    5.4928    1.2988 H   0  0  0  0  0  0
   -0.4242    1.1014    2.9377 H   0  0  0  0  0  0
   -1.1748    2.8367    4.5184 H   0  0  0  0  0  0
   -2.0308    4.9864    3.7193 H   0  0  0  0  0  0
   -1.6194    4.2695   -1.2454 H   0  0  0  0  0  0
   -1.3438    3.9100   -2.9537 H   0  0  0  0  0  0
   -1.3950    1.9995   -5.1062 H   0  0  0  0  0  0
   -2.9993    3.7864   -5.1795 H   0  0  0  0  0  0
   -1.7260    4.9901   -5.1588 H   0  0  0  0  0  0
   -2.3200    3.0273   -7.4029 H   0  0  0  0  0  0
   -2.5243    4.7585   -7.4415 H   0  0  0  0  0  0
   -0.4455    4.0474   -8.6367 H   0  0  0  0  0  0
   -0.0818    5.1070   -7.2978 H   0  0  0  0  0  0
    0.1659    2.0606   -7.3142 H   0  0  0  0  0  0
    1.4864    3.1986   -7.2906 H   0  0  0  0  0  0
    0.9125    3.9523   -5.0544 H   0  0  0  0  0  0
    1.0271    2.2055   -5.0368 H   0  0  0  0  0  0
    0.0732    0.1203    0.0398 C   0  0  0  0  0  0
    1.6278    0.0563    0.0277 C   0  0  1  0  0  0
    2.0768    0.6279   -1.0922 F   0  0  0  0  0  0
    2.2365    0.8045    1.2360 C   0  0  0  0  0  0
    2.0680   -1.4333    0.0238 C   0  0  0  0  0  0
    3.5814   -1.6803   -0.1168 C   0  0  0  0  0  0
   -0.2994   -0.4056    0.9200 H   0  0  0  0  0  0
   -0.3154   -0.4598   -0.7975 H   0  0  0  0  0  0
    1.9110    0.3687    2.1813 H   0  0  0  0  0  0
    1.9538    1.8572    1.2415 H   0  0  0  0  0  0
    3.3257    0.7821    1.2198 H   0  0  0  0  0  0
    1.7126   -1.9266    0.9299 H   0  0  0  0  0  0
    1.5761   -1.9466   -0.8041 H   0  0  0  0  0  0
    3.7906   -2.7472   -0.2002 H   0  0  0  0  0  0
    4.1353   -1.3119    0.7465 H   0  0  0  0  0  0
    3.9839   -1.1972   -1.0077 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 39 44  1  0  0  0
 39 45  1  0  0  0
 39 46  1  0  0  0
 40 41  1  0  0  0
 40 47  1  0  0  0
 40 48  1  0  0  0
 41 49  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
M  END
> <s_m_entry_id>
8032

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34118.2342951483

> <r_psp_Prime_Solv_GB>
-5198.4831888453

> <r_psp_Prime_Coulomb>
-26472.6687258662

> <r_psp_Prime_vdW>
-4048.01672127856

> <r_psp_Prime_Covalent>
4429.97112393504

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2180.94244022744

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.101234162164

> <r_psp_Prime_Packing>
-57.5852171433042

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.062745009079

> <r_psp_Prime_Bond_SGB>
49961.5865506162

> <r_psp_Prime_Angle_Covalent>
2230.73763277187

> <r_psp_Prime_Angle_SGB>
-21651.0889949827

> <r_psp_Prime_Torsion_Covalent>
1732.17074615409

> <r_psp_Prime_NB14_LJ>
4237.85333195801

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25581.9361867775

> <r_psp_Prime_NB14_SGB>
-15625.5304839026

> <r_psp_Prime_NBShort_LJ>
-7870.33814776537

> <r_psp_Prime_NBShort_Lipo>
-2180.94244022744

> <r_psp_Prime_NBShort_Elec>
-53071.2837605975

> <r_psp_Prime_NBShort_SGB>
18018.8246280926

> <r_psp_Prime_NBLong_LJ>
-415.531905471204

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.67884795379

> <r_psp_Prime_NBLong_SGB>
-1170.32570694739

> <r_psp_Prime_Self_SGB>
-34731.9491817215

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
956

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NAQF0oRikoW0NIM10pW0NIMl1bQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF0zW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTM=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
32.005493

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,252396482-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2299

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-7.50614481149455

> <r_i_glide_ligand_efficiency>
-0.312756033812273

> <r_i_glide_ligand_efficiency_sa>
-0.902144509797912

> <r_i_glide_ligand_efficiency_ln>
-1.79656488793239

> <r_i_glide_gscore>
-7.50614481149455

> <r_i_glide_evdw>
-35.2545967102051

> <r_i_glide_ecoul>
0.801255166530609

> <r_i_glide_energy>
-34.4533415436745

> <r_i_glide_einternal>
7.69764757156372

> <r_i_glide_emodel>
-42.0689194061707

> <i_i_glide_confnum>
89

> <i_i_glide_posenum>
181

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
252396482

> <s_rge_R1_s_m_title>
252396482

> <s_rge_R1_s_m_entry_id>
17880

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.950

> <s_rge_R1_s_m_smiles>
[*]CC(F)(C)CC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
785

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
950

> <r_rge_R1_r_sd_MW>
90.1392

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
0

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
2.037

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(F)(C)CC

> <i_rge_R1_i_sd_canvasUID>
891

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(F)(C)CC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
b09ae5d2496594c4a7c8c1c3d70ef48f42621cd2e567d2fa03387f74

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-28.2573419100445

> <r_psp_MMGBSA_dG_Bind_Coulomb>
6.8211505973195

> <r_psp_MMGBSA_dG_Bind_Covalent>
16.8646418206081

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00362907898261255

> <r_psp_MMGBSA_dG_Bind_Lipo>
-27.2202178617504

> <r_psp_MMGBSA_dG_Bind_Packing>
-1.7405747160953

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
13.0442671021901

> <r_psp_MMGBSA_dG_Bind_vdW>
-36.0229797732331

> <r_psp_Lig_Strain_Energy>
21.8761052774363

> <r_psp_Lig_Strain_Coulomb>
3.66166149066628

> <r_psp_Lig_Strain_Covalent>
16.8648426887209

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.622552121126326

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.816871679375623

> <r_psp_Lig_Strain_vdW>
1.54392065629852

> <r_psp_Ligand_Energy>
5.2740874955162

> <r_psp_Ligand_Coulomb>
-20.5740625205563

> <r_psp_Ligand_Covalent>
22.6999562930227

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-3.1975900282117

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-4.97567558489716

> <r_psp_Ligand_vdW>
11.3214593361587

> <r_psp_Complex_Energy>
-34118.2342951483

> <r_psp_Complex_Coulomb>
-26472.6687258662

> <r_psp_Complex_Covalent>
4429.97112393504

> <r_psp_Complex_Hbond>
-550.101234162164

> <r_psp_Complex_Lipo>
-2180.94244022744

> <r_psp_Complex_Packing>
-57.5852171433042

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5198.4831888453

> <r_psp_Complex_vdW>
-4048.01672127856

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.1334471874288

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
3.15948910661245

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00362907898238518

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-27.8427699828717

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-1.74057471609535

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
13.8611387815672

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-37.5669004295364

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.17738924625185

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.76608386937778

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-6.76327856400338

> <r_i_glide_lipo>
-4.26210410304317

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.44548442381799

> <r_i_glide_erotb>
0.861255129039662

> <r_i_glide_esite>
-0.017269853142386

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2260

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   330.444

> <r_qp_dipole>
     5.534

> <r_qp_SASA>
   643.849

> <r_qp_FOSA>
   421.848

> <r_qp_FISA>
    46.384

> <r_qp_PISA>
   162.813

> <r_qp_WPSA>
    12.803

> <r_qp_volume>
  1135.023

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0269822

> <r_qp_ACxDN^.5/SA>
   0.0054912

> <r_qp_glob>
   0.8173055

> <r_qp_QPpolrz>
    37.614

> <r_qp_QPlogPC16>
    10.597

> <r_qp_QPlogPoct>
    16.428

> <r_qp_QPlogPw>
     6.985

> <r_qp_QPlogPo/w>
     5.045

> <r_qp_QPlogS>
    -6.097

> <r_qp_CIQPlogS>
    -5.292

> <r_qp_QPlogHERG>
    -5.265

> <r_qp_QPPCaco>
  3597.825

> <r_qp_QPlogBB>
    -0.169

> <r_qp_QPPMDCK>
  2320.057

> <r_qp_QPlogKp>
    -1.321

> <r_qp_IP(eV)>
     8.425

> <r_qp_EA(eV)>
     0.442

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.900

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
    12.803

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    46.960

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0126382305740995

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,252396482
                    3D
 Structure written by MMmdl.
 51 53  0  0  1  0            999 V2000
   -1.7868    4.5405   -1.5523 C   0  0  0  0  0  0
   -1.3937    3.5061   -0.6962 C   0  0  0  0  0  0
   -0.8646    2.2738   -1.1715 C   0  0  0  0  0  0
   -0.7355    2.0970   -2.5606 C   0  0  0  0  0  0
   -1.1212    3.1260   -3.4180 C   0  0  0  0  0  0
   -1.6353    4.3200   -2.9209 C   0  0  0  0  0  0
   -0.5713    1.4473   -0.0258 C   0  0  0  0  0  0
   -0.9088    2.2034    1.1066 C   0  0  0  0  0  0
   -1.4141    3.4126    0.6734 N   0  0  0  0  0  0
   -0.8351    1.8339    2.5089 C   0  0  0  0  0  0
   -0.9959    2.8563    3.3757 N   0  0  0  0  0  0
   -0.6526    0.6678    2.8596 O   0  0  0  0  0  0
   -0.9555    2.7603    4.8372 C   0  0  0  0  0  0
   -2.0175    1.8391    5.4980 C   0  0  0  0  0  0
   -1.9526    1.8352    7.0380 C   0  0  0  0  0  0
   -0.5317    1.5668    7.5608 C   0  0  0  0  0  0
    0.4762    2.5738    6.9828 C   0  0  0  0  0  0
    0.4627    2.5987    5.4416 C   0  0  0  0  0  0
   -2.1881    5.4715   -1.1795 H   0  0  0  0  0  0
   -0.3402    1.1773   -2.9657 H   0  0  0  0  0  0
   -1.0209    2.9950   -4.4857 H   0  0  0  0  0  0
   -1.9254    5.0961   -3.6141 H   0  0  0  0  0  0
   -1.7431    4.1139    1.3211 H   0  0  0  0  0  0
   -0.8173    3.7791    3.0080 H   0  0  0  0  0  0
   -1.2683    3.7601    5.1435 H   0  0  0  0  0  0
   -3.0195    2.1288    5.1788 H   0  0  0  0  0  0
   -1.8657    0.8120    5.1651 H   0  0  0  0  0  0
   -2.3012    2.7973    7.4167 H   0  0  0  0  0  0
   -2.6406    1.0877    7.4350 H   0  0  0  0  0  0
   -0.5218    1.6156    8.6504 H   0  0  0  0  0  0
   -0.2288    0.5523    7.2969 H   0  0  0  0  0  0
    0.2461    3.5712    7.3607 H   0  0  0  0  0  0
    1.4802    2.3405    7.3396 H   0  0  0  0  0  0
    0.8923    1.6600    5.0883 H   0  0  0  0  0  0
    1.1171    3.3971    5.0886 H   0  0  0  0  0  0
    0.0078    0.0375   -0.1028 C   0  0  0  0  0  0
    1.5576   -0.0344    0.0218 C   0  0  2  0  0  0
    1.9267    0.4205    1.2216 F   0  0  0  0  0  0
    2.2548    0.8326   -1.0502 C   0  0  0  0  0  0
    2.0599   -1.4971   -0.1175 C   0  0  0  0  0  0
    1.5674   -2.4741    0.9661 C   0  0  0  0  0  0
   -0.4496   -0.5820    0.6666 H   0  0  0  0  0  0
   -0.2978   -0.4319   -1.0389 H   0  0  0  0  0  0
    1.9741    0.5255   -2.0584 H   0  0  0  0  0  0
    3.3404    0.7591   -0.9762 H   0  0  0  0  0  0
    2.0041    1.8882   -0.9433 H   0  0  0  0  0  0
    1.7893   -1.8910   -1.0986 H   0  0  0  0  0  0
    3.1508   -1.5015   -0.0884 H   0  0  0  0  0  0
    2.0485   -3.4462    0.8546 H   0  0  0  0  0  0
    0.4923   -2.6402    0.9042 H   0  0  0  0  0  0
    1.7951   -2.1086    1.9679 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 39 44  1  0  0  0
 39 45  1  0  0  0
 39 46  1  0  0  0
 40 41  1  0  0  0
 40 47  1  0  0  0
 40 48  1  0  0  0
 41 49  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
M  END
> <s_m_entry_id>
8030

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34123.3963853433

> <r_psp_Prime_Solv_GB>
-5187.26346588651

> <r_psp_Prime_Coulomb>
-26472.6462991321

> <r_psp_Prime_vdW>
-4054.11891212992

> <r_psp_Prime_Covalent>
4414.3650987051

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.34913351418

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.131139398119

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.278197135112

> <r_psp_Prime_Bond_SGB>
49970.5843517664

> <r_psp_Prime_Angle_Covalent>
2224.98163324427

> <r_psp_Prime_Angle_SGB>
-21654.781785883

> <r_psp_Prime_Torsion_Covalent>
1722.10526832572

> <r_psp_Prime_NB14_LJ>
4239.22244490591

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25580.4001408631

> <r_psp_Prime_NB14_SGB>
-15627.035584315

> <r_psp_Prime_NBShort_LJ>
-7878.71738778608

> <r_psp_Prime_NBShort_Lipo>
-2177.34913351418

> <r_psp_Prime_NBShort_Elec>
-53070.6137873291

> <r_psp_Prime_NBShort_SGB>
18025.5083595802

> <r_psp_Prime_NBLong_LJ>
-414.623969249747

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.56734733387

> <r_psp_Prime_NBLong_SGB>
-1162.80355304095

> <r_psp_Prime_Self_SGB>
-34738.7352539942

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
954

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NAXShGKShbQ0gzXSlbQ0gyXVtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
31.408412

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,252396482-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2300

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.31781116129457

> <r_i_glide_ligand_efficiency>
-0.34657546505394

> <r_i_glide_ligand_efficiency_sa>
-0.999696630047242

> <r_i_glide_ligand_efficiency_ln>
-1.99083389038141

> <r_i_glide_gscore>
-8.31781116129457

> <r_i_glide_evdw>
-36.5584831237793

> <r_i_glide_ecoul>
-0.896546959877014

> <r_i_glide_energy>
-37.4550300836563

> <r_i_glide_einternal>
3.97508764266968

> <r_i_glide_emodel>
-53.9682648754509

> <i_i_glide_confnum>
40

> <i_i_glide_posenum>
113

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
252396482

> <s_rge_R1_s_m_title>
252396482

> <s_rge_R1_s_m_entry_id>
17880

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.950

> <s_rge_R1_s_m_smiles>
[*]CC(F)(C)CC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
785

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
950

> <r_rge_R1_r_sd_MW>
90.1392

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
0

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
2.037

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(F)(C)CC

> <i_rge_R1_i_sd_canvasUID>
891

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(F)(C)CC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
3c4ca612f34ad5bafc0c51359384a7749d363c79f751286478454c5f

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-43.428721959106

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.73545319083496

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.20789475644688

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0335343149379241

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.0676575275288

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
27.3463456281215

> <r_psp_MMGBSA_dG_Bind_vdW>
-43.1463173102866

> <r_psp_Lig_Strain_Energy>
3.09938665258603

> <r_psp_Lig_Strain_Coulomb>
-0.565412146560227

> <r_psp_Lig_Strain_Covalent>
2.20809562456041

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0208847418141034

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.202775616157609

> <r_psp_Lig_Strain_vdW>
1.68036353255758

> <r_psp_Ligand_Energy>
15.2833773496491

> <r_psp_Ligand_Coulomb>
-8.99503199824001

> <r_psp_Ligand_Covalent>
21.7506781272451

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.7568436491704

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-8.05803115204166

> <r_psp_Ligand_vdW>
12.342606021856

> <r_psp_Complex_Energy>
-34123.3963853433

> <r_psp_Complex_Coulomb>
-26472.6462991321

> <r_psp_Complex_Covalent>
4414.3650987051

> <r_psp_Complex_Hbond>
-550.131139398119

> <r_psp_Complex_Lipo>
-2177.34913351418

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.26346588651

> <r_psp_Complex_vdW>
-4054.11891212992

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-46.5281086116447

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.17004104431544

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0335343149376968

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.0467727857099

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
27.5491212442812

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-44.8266808428484

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.80953008162942

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.71429512244413

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.3944859790113

> <r_i_glide_lipo>
-4.85534490622363

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.36131518394009

> <r_i_glide_erotb>
0.861255129039662

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1369

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   330.444

> <r_qp_dipole>
     5.009

> <r_qp_SASA>
   632.358

> <r_qp_FOSA>
   417.038

> <r_qp_FISA>
    40.864

> <r_qp_PISA>
   161.451

> <r_qp_WPSA>
    13.005

> <r_qp_volume>
  1126.224

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0222809

> <r_qp_ACxDN^.5/SA>
   0.0055910

> <r_qp_glob>
   0.8278507

> <r_qp_QPpolrz>
    37.249

> <r_qp_QPlogPC16>
    10.467

> <r_qp_QPlogPoct>
    16.245

> <r_qp_QPlogPw>
     6.911

> <r_qp_QPlogPo/w>
     5.029

> <r_qp_QPlogS>
    -5.890

> <r_qp_CIQPlogS>
    -5.292

> <r_qp_QPlogHERG>
    -5.088

> <r_qp_QPPCaco>
  4058.738

> <r_qp_QPlogBB>
    -0.103

> <r_qp_QPPMDCK>
  2649.656

> <r_qp_QPlogKp>
    -1.224

> <r_qp_IP(eV)>
     8.411

> <r_qp_EA(eV)>
     0.434

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.879

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
    13.005

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    45.830

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.025440618564424

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,252396482
                    3D
 Structure written by MMmdl.
 51 53  0  0  1  0            999 V2000
    2.8807   -4.6593   -1.6910 C   0  0  0  0  0  0
    2.5921   -3.6517   -0.7637 C   0  0  0  0  0  0
    2.2503   -2.3261   -1.1529 C   0  0  0  0  0  0
    2.1986   -2.0256   -2.5252 C   0  0  0  0  0  0
    2.4869   -3.0254   -3.4525 C   0  0  0  0  0  0
    2.8213   -4.3123   -3.0407 C   0  0  0  0  0  0
    2.0235   -1.5600    0.0462 C   0  0  0  0  0  0
    2.2332   -2.4313    1.1228 C   0  0  0  0  0  0
    2.5578   -3.6708    0.6098 N   0  0  0  0  0  0
    2.0681   -2.1756    2.5406 C   0  0  0  0  0  0
    2.6164   -3.0995    3.3563 N   0  0  0  0  0  0
    1.4563   -1.1875    2.9492 O   0  0  0  0  0  0
    2.5937   -3.0692    4.8204 C   0  0  0  0  0  0
    2.8605   -4.4547    5.4572 C   0  0  0  0  0  0
    2.8637   -4.4387    6.9987 C   0  0  0  0  0  0
    3.7915   -3.3535    7.5681 C   0  0  0  0  0  0
    3.4369   -1.9671    7.0070 C   0  0  0  0  0  0
    3.4417   -1.9403    5.4660 C   0  0  0  0  0  0
    3.1386   -5.6625   -1.3854 H   0  0  0  0  0  0
    1.9400   -1.0328   -2.8630 H   0  0  0  0  0  0
    2.4502   -2.7982   -4.5080 H   0  0  0  0  0  0
    3.0394   -5.0621   -3.7872 H   0  0  0  0  0  0
    2.7343   -4.4653    1.2072 H   0  0  0  0  0  0
    3.1884   -3.8202    2.9420 H   0  0  0  0  0  0
    1.5610   -2.8455    5.1007 H   0  0  0  0  0  0
    2.1230   -5.1787    5.1071 H   0  0  0  0  0  0
    3.8371   -4.8126    5.1266 H   0  0  0  0  0  0
    1.8478   -4.2708    7.3598 H   0  0  0  0  0  0
    3.1616   -5.4169    7.3783 H   0  0  0  0  0  0
    3.7250   -3.3419    8.6567 H   0  0  0  0  0  0
    4.8286   -3.5929    7.3276 H   0  0  0  0  0  0
    2.4506   -1.6723    7.3693 H   0  0  0  0  0  0
    4.1344   -1.2220    7.3915 H   0  0  0  0  0  0
    4.4752   -2.0421    5.1312 H   0  0  0  0  0  0
    3.0970   -0.9619    5.1286 H   0  0  0  0  0  0
   -1.9207    1.6038   -0.1598 C   0  0  0  0  0  0
   -0.3850    1.5694   -0.0324 C   0  0  0  0  0  0
    0.1314    2.1632   -1.1104 F   0  0  0  0  0  0
    0.0438    2.3628    1.2197 C   0  0  0  0  0  0
    0.1003    0.0978    0.0232 C   0  0  0  0  0  0
    1.6315   -0.0918    0.0694 C   0  0  0  0  0  0
   -2.4046    1.1365    0.6991 H   0  0  0  0  0  0
   -2.2579    1.0776   -1.0538 H   0  0  0  0  0  0
   -2.2914    2.6272   -0.2287 H   0  0  0  0  0  0
   -0.3101    1.8876    2.1355 H   0  0  0  0  0  0
   -0.3549    3.3779    1.2005 H   0  0  0  0  0  0
    1.1275    2.4533    1.2915 H   0  0  0  0  0  0
   -0.3481   -0.3993    0.8854 H   0  0  0  0  0  0
   -0.2803   -0.4278   -0.8547 H   0  0  0  0  0  0
    2.0380    0.3894    0.9580 H   0  0  0  0  0  0
    2.0924    0.4326   -0.7685 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 39 45  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
M  END
> <s_m_entry_id>
8053

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34137.5988924852

> <r_psp_Prime_Solv_GB>
-5186.39688901084

> <r_psp_Prime_Coulomb>
-26486.9079918574

> <r_psp_Prime_vdW>
-4057.73322400627

> <r_psp_Prime_Covalent>
4417.19033518323

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.35820565445

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.140383151954

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.822693955066

> <r_psp_Prime_Bond_SGB>
49968.1443817361

> <r_psp_Prime_Angle_Covalent>
2223.62548966658

> <r_psp_Prime_Angle_SGB>
-21658.5007665034

> <r_psp_Prime_Torsion_Covalent>
1726.74215156159

> <r_psp_Prime_NB14_LJ>
4239.49350375053

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25542.827479394

> <r_psp_Prime_NB14_SGB>
-15614.1385472916

> <r_psp_Prime_NBShort_LJ>
-7882.66093249233

> <r_psp_Prime_NBShort_Lipo>
-2177.35820565445

> <r_psp_Prime_NBShort_Elec>
-53046.9349739105

> <r_psp_Prime_NBShort_SGB>
18017.0649487128

> <r_psp_Prime_NBLong_LJ>
-414.565795264465

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.19950265909

> <r_psp_Prime_NBLong_SGB>
-1162.47560456293

> <r_psp_Prime_Self_SGB>
-34736.4913011018

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
977

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NIMl1DKEYpKFtDSDNdKVtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
32.162929

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,252396482-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2301

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.24818439992459

> <r_i_glide_ligand_efficiency>
-0.343674349996858

> <r_i_glide_ligand_efficiency_sa>
-0.991328366167128

> <r_i_glide_ligand_efficiency_ln>
-1.97416901142169

> <r_i_glide_gscore>
-8.24818439992459

> <r_i_glide_evdw>
-37.9116401672363

> <r_i_glide_ecoul>
-0.688672542572021

> <r_i_glide_energy>
-38.6003127098083

> <r_i_glide_einternal>
3.12456846237183

> <r_i_glide_emodel>
-53.9150964522624

> <i_i_glide_confnum>
32

> <i_i_glide_posenum>
241

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
252396482

> <s_rge_R1_s_m_title>
252396482

> <s_rge_R1_s_m_entry_id>
17881

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.950

> <s_rge_R1_s_m_smiles>
[*]CCC(F)(C)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
785

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
950

> <r_rge_R1_r_sd_MW>
90.1392

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
0

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
2.037

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(F)(C)CC

> <i_rge_R1_i_sd_canvasUID>
891

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(F)(C)CC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
4c8d764b6c398de11f9f8c4ecf4d9cd9db0ab5e6bd8708f8d00ce43a

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-44.1676825995892

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.48778645345737

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.85808058478233

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0427780687726909

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.1423437656963

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.7046637301592

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.0575186265146

> <r_psp_Lig_Strain_Energy>
4.64962431783272

> <r_psp_Lig_Strain_Coulomb>
-0.134028677348432

> <r_psp_Lig_Strain_Covalent>
2.85828145289647

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.117399606842257

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.0565574398860491

> <r_psp_Lig_Strain_vdW>
1.98621370924091

> <r_psp_Ligand_Energy>
1.81983084816143

> <r_psp_Ligand_Coulomb>
-23.5043914609323

> <r_psp_Ligand_Covalent>
23.9257287770381

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.69122955127556

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-8.5497723784063

> <r_psp_Ligand_vdW>
11.6394954617375

> <r_psp_Complex_Energy>
-34137.5988924852

> <r_psp_Complex_Coulomb>
-26486.9079918574

> <r_psp_Complex_Covalent>
4417.19033518323

> <r_psp_Complex_Hbond>
-550.140383151954

> <r_psp_Complex_Lipo>
-2177.35820565445

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5186.39688901084

> <r_psp_Complex_vdW>
-4057.73322400627

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.8173069173718

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.35375777614536

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0427780687724635

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.0249441588489

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.6481062902749

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.0437323357601

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.84032010831622

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.76048016247432

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.5713531689732

> <r_i_glide_lipo>
-4.74359219275957

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.36696444645706

> <r_i_glide_erotb>
0.861255129039662

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1491

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   330.444

> <r_qp_dipole>
     6.910

> <r_qp_SASA>
   656.488

> <r_qp_FOSA>
   413.284

> <r_qp_FISA>
    42.017

> <r_qp_PISA>
   173.035

> <r_qp_WPSA>
    28.151

> <r_qp_volume>
  1151.320

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0414674

> <r_qp_ACxDN^.5/SA>
   0.0053855

> <r_qp_glob>
   0.8092248

> <r_qp_QPpolrz>
    38.364

> <r_qp_QPlogPC16>
    10.697

> <r_qp_QPlogPoct>
    16.932

> <r_qp_QPlogPw>
     7.061

> <r_qp_QPlogPo/w>
     5.247

> <r_qp_QPlogS>
    -6.392

> <r_qp_CIQPlogS>
    -5.292

> <r_qp_QPlogHERG>
    -5.444

> <r_qp_QPPCaco>
  3957.830

> <r_qp_QPlogBB>
    -0.097

> <r_qp_QPPMDCK>
  3121.359

> <r_qp_QPlogKp>
    -1.204

> <r_qp_IP(eV)>
     8.409

> <r_qp_EA(eV)>
     0.433

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.943

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
    28.151

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    48.278

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00836263387333145

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,260220769
                    3D
 Structure written by MMmdl.
 49 52  0  0  1  0            999 V2000
   -3.1625    1.4870    0.8338 C   0  0  0  0  0  0
   -2.1623    0.5320    0.6198 C   0  0  0  0  0  0
   -0.7815    0.8731    0.5427 C   0  0  0  0  0  0
   -0.4175    2.2234    0.6923 C   0  0  0  0  0  0
   -1.4113    3.1764    0.9074 C   0  0  0  0  0  0
   -2.7530    2.8127    0.9756 C   0  0  0  0  0  0
   -0.0594   -0.3546    0.3130 C   0  0  0  0  0  0
   -0.9916   -1.3966    0.2756 C   0  0  0  0  0  0
   -2.2397   -0.8317    0.4469 N   0  0  0  0  0  0
   -0.7696   -2.8139    0.0526 C   0  0  0  0  0  0
   -1.8483   -3.6034    0.2350 N   0  0  0  0  0  0
    0.3406   -3.2444   -0.2644 O   0  0  0  0  0  0
   -1.8837   -5.0571    0.0582 C   0  0  0  0  0  0
   -3.0653   -5.7281    0.8001 C   0  0  0  0  0  0
   -3.1317   -7.2559    0.6053 C   0  0  0  0  0  0
   -3.0822   -7.6558   -0.8779 C   0  0  0  0  0  0
   -1.8404   -7.0715   -1.5703 C   0  0  0  0  0  0
   -1.7449   -5.5412   -1.4103 C   0  0  0  0  0  0
   -4.2077    1.2195    0.8900 H   0  0  0  0  0  0
    0.6167    2.5288    0.6462 H   0  0  0  0  0  0
   -1.1368    4.2149    1.0235 H   0  0  0  0  0  0
   -3.4964    3.5784    1.1441 H   0  0  0  0  0  0
   -3.0808   -1.3901    0.4435 H   0  0  0  0  0  0
   -2.7368   -3.1655    0.4270 H   0  0  0  0  0  0
   -0.9984   -5.4456    0.5687 H   0  0  0  0  0  0
   -3.0169   -5.5039    1.8668 H   0  0  0  0  0  0
   -4.0006   -5.3048    0.4300 H   0  0  0  0  0  0
   -2.2993   -7.7235    1.1333 H   0  0  0  0  0  0
   -4.0396   -7.6489    1.0646 H   0  0  0  0  0  0
   -3.0825   -8.7425   -0.9702 H   0  0  0  0  0  0
   -3.9836   -7.3055   -1.3833 H   0  0  0  0  0  0
   -0.9443   -7.5341   -1.1535 H   0  0  0  0  0  0
   -1.8500   -7.3326   -2.6293 H   0  0  0  0  0  0
   -2.5412   -5.0915   -2.0054 H   0  0  0  0  0  0
   -0.8014   -5.1997   -1.8380 H   0  0  0  0  0  0
    1.9229    0.1894   -1.1166 C   0  0  0  0  0  0
    1.4078   -0.4982    0.1618 N   0  3  1  0  0  0
    2.1134   -0.0660    1.3852 C   0  0  0  0  0  0
    2.9182    1.0309    1.6710 C   0  0  0  0  0  0
    3.3032    0.8966    3.0062 C   0  0  0  0  0  0
    2.7235   -0.2749    3.4675 C   0  0  0  0  0  0
    2.0019   -0.8637    2.4792 O   0  0  0  0  0  0
    1.7335    1.2602   -1.0384 H   0  0  0  0  0  0
    1.3812   -0.2544   -1.9530 H   0  0  0  0  0  0
    2.9894   -0.0279   -1.1853 H   0  0  0  0  0  0
    3.1906    1.8315    0.9989 H   0  0  0  0  0  0
    3.9311    1.5714    3.5695 H   0  0  0  0  0  0
    2.7358   -0.7866    4.4188 H   0  0  0  0  0  0
    1.6165   -1.4749    0.0059 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 49  1  0  0  0
 38 42  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 40 41  2  0  0  0
 40 47  1  0  0  0
 41 42  1  0  0  0
 41 48  1  0  0  0
M  CHG  1  37   1
M  END
> <s_m_entry_id>
7927

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34122.8939925622

> <r_psp_Prime_Solv_GB>
-5269.63345416273

> <r_psp_Prime_Coulomb>
-26396.1186757485

> <r_psp_Prime_vdW>
-4049.55040521474

> <r_psp_Prime_Covalent>
4416.78159391341

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.97506098812

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.145456373872

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.44041932889

> <r_psp_Prime_Bond_SGB>
49971.1519369011

> <r_psp_Prime_Angle_Covalent>
2227.02116279906

> <r_psp_Prime_Angle_SGB>
-21650.0351911061

> <r_psp_Prime_Torsion_Covalent>
1722.32001178546

> <r_psp_Prime_NB14_LJ>
4240.23834336759

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25591.2862652139

> <r_psp_Prime_NB14_SGB>
-15631.0759971568

> <r_psp_Prime_NBShort_LJ>
-7874.90516047708

> <r_psp_Prime_NBShort_Lipo>
-2177.97506098812

> <r_psp_Prime_NBShort_Elec>
-53052.1234200919

> <r_psp_Prime_NBShort_SGB>
18000.0248351849

> <r_psp_Prime_NBLong_LJ>
-414.883588105253

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1064.71847912948

> <r_psp_Prime_NBLong_SGB>
-1216.17846222118

> <r_psp_Prime_Self_SGB>
-34743.5205757647

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
851

> <i_lp_mmshare_version>
53156

> <s_epik_input>
bzFbY0hdW2NIXVtjSF1jMU4oW0NIM10pYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_epik_Ionization_Penalty>
  0.3717

> <r_epik_Ionization_Penalty_Charging>
  0.3717

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.3692

> <r_epik_Charging_Adjusted_Penalty>
0.740892318069803

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.726278

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,260220769-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
749

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-7.62078959051136

> <r_i_glide_ligand_efficiency>
-0.304831583620454

> <r_i_glide_ligand_efficiency_sa>
-0.891332956717364

> <r_i_glide_ligand_efficiency_ln>
-1.80635550958636

> <r_i_glide_gscore>
-7.98998959051136

> <r_i_glide_evdw>
-38.9437026977539

> <r_i_glide_ecoul>
-2.07581186294556

> <r_i_glide_energy>
-41.0195145606995

> <r_i_glide_einternal>
2.36444664001465

> <r_i_glide_emodel>
-55.2557432491717

> <i_i_glide_confnum>
52

> <i_i_glide_posenum>
138

> <r_i_glide_eff_state_penalty>
0.3692

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
260220769

> <s_rge_R1_s_m_title>
260220769

> <s_rge_R1_s_m_entry_id>
16533

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.302

> <s_rge_R1_s_m_smiles>
[*]N(C)c1ccco1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
218

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
302

> <r_rge_R1_r_sd_MW>
97.1152

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
25.17

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.9197

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CNc1ccco1

> <i_rge_R1_i_sd_canvasUID>
247

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CNc1ccco1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
14368e3a7a74567b6f936449237ca70c7ee8366911c37679d656c646

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-39.9256229814055

> <r_psp_MMGBSA_dG_Bind_Coulomb>
63.2042031711571

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.97393913692395

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0478512906906872

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.49704645873

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-42.5713474657377

> <r_psp_MMGBSA_dG_Bind_vdW>
-36.9875200742267

> <r_psp_Lig_Strain_Energy>
8.36688541906618

> <r_psp_Lig_Strain_Coulomb>
2.38008683593179

> <r_psp_Lig_Strain_Covalent>
1.97414000503666

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.111362877595318

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.890089824026802

> <r_psp_Lig_Strain_vdW>
4.79138552452916

> <r_psp_Ligand_Energy>
12.2826711530333

> <r_psp_Ligand_Coulomb>
-0.407064976700092

> <r_psp_Ligand_Covalent>
24.4011289550756

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.95338219191317

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-20.5103263344021

> <r_psp_Ligand_vdW>
10.7523157009731

> <r_psp_Complex_Energy>
-34122.8939925622

> <r_psp_Complex_Coulomb>
-26396.1186757485

> <r_psp_Complex_Covalent>
4416.78159391341

> <r_psp_Complex_Hbond>
-550.145456373872

> <r_psp_Complex_Lipo>
-2177.97506098812

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5269.63345416273

> <r_psp_Complex_vdW>
-4049.55040521474

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.2925084004164

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
60.824116335185

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0478512906904598

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.6084093363202

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-41.6812576417087

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-41.7789055987605

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.59702491925622

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.39553737888433

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.46356912096429

> <r_i_glide_lipo>
-4.16662689923546

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.39042888967418

> <r_i_glide_erotb>
0.825623112727803

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2188

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   337.421

> <r_qp_dipole>
     6.553

> <r_qp_SASA>
   641.055

> <r_qp_FOSA>
   303.745

> <r_qp_FISA>
    49.444

> <r_qp_PISA>
   287.866

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1125.054

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0381721

> <r_qp_ACxDN^.5/SA>
   0.0077213

> <r_qp_glob>
   0.8160534

> <r_qp_QPpolrz>
    39.051

> <r_qp_QPlogPC16>
    11.487

> <r_qp_QPlogPoct>
    17.804

> <r_qp_QPlogPw>
     9.051

> <r_qp_QPlogPo/w>
     4.668

> <r_qp_QPlogS>
    -5.850

> <r_qp_CIQPlogS>
    -5.373

> <r_qp_QPlogHERG>
    -5.881

> <r_qp_QPPCaco>
  3365.315

> <r_qp_QPlogBB>
    -0.173

> <r_qp_QPPMDCK>
  1836.549

> <r_qp_QPlogKp>
    -1.033

> <r_qp_IP(eV)>
     8.383

> <r_qp_EA(eV)>
     0.509

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.743

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    62.255

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0442102927926964

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,261786334
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.0903   -1.4130    0.0309 C   0  0  0  0  0  0
   -1.9728   -0.5801    0.1569 C   0  0  0  0  0  0
   -0.6423   -1.0459   -0.0499 C   0  0  0  0  0  0
   -0.4535   -2.4021   -0.3748 C   0  0  0  0  0  0
   -1.5642   -3.2341   -0.4990 C   0  0  0  0  0  0
   -2.8528   -2.7463   -0.3024 C   0  0  0  0  0  0
    0.2310    0.0885    0.1518 C   0  0  0  0  0  0
   -0.5634    1.1813    0.5114 C   0  0  0  0  0  0
   -1.8765    0.7541    0.4844 N   0  0  0  0  0  0
   -0.1583    2.5380    0.8350 C   0  0  0  0  0  0
   -1.1596    3.3722    1.1840 N   0  0  0  0  0  0
    1.0232    2.8841    0.7792 O   0  0  0  0  0  0
   -1.0069    4.7777    1.5671 C   0  0  0  0  0  0
   -2.3180    5.5887    1.4283 C   0  0  0  0  0  0
   -2.1786    7.0662    1.8457 C   0  0  0  0  0  0
   -1.5515    7.2199    3.2407 C   0  0  0  0  0  0
   -0.1965    6.4989    3.3240 C   0  0  0  0  0  0
   -0.2995    5.0125    2.9289 C   0  0  0  0  0  0
   -4.0956   -1.0501    0.1872 H   0  0  0  0  0  0
    0.5375   -2.8015   -0.5311 H   0  0  0  0  0  0
   -1.4229   -4.2747   -0.7530 H   0  0  0  0  0  0
   -3.6905   -3.4201   -0.4079 H   0  0  0  0  0  0
   -2.6423    1.3769    0.6955 H   0  0  0  0  0  0
   -2.0873    2.9886    1.2860 H   0  0  0  0  0  0
   -0.3422    5.2219    0.8214 H   0  0  0  0  0  0
   -2.6860    5.5378    0.4024 H   0  0  0  0  0  0
   -3.0824    5.1342    2.0610 H   0  0  0  0  0  0
   -1.5637    7.5916    1.1133 H   0  0  0  0  0  0
   -3.1553    7.5511    1.8229 H   0  0  0  0  0  0
   -1.4253    8.2771    3.4773 H   0  0  0  0  0  0
   -2.2291    6.8164    3.9949 H   0  0  0  0  0  0
    0.5181    6.9970    2.6670 H   0  0  0  0  0  0
    0.2094    6.5866    4.3326 H   0  0  0  0  0  0
   -0.8598    4.4954    3.7094 H   0  0  0  0  0  0
    0.7012    4.5786    2.9204 H   0  0  0  0  0  0
    1.6149    0.0686    0.0539 N   0  0  0  0  0  0
    2.3003   -0.4014   -1.0078 C   0  0  0  0  0  0
    1.7735   -0.8713   -2.0209 O   0  0  0  0  0  0
    3.8318   -0.2920   -0.8893 C   0  0  0  0  0  0
    4.6357   -1.3898   -1.5554 C   0  0  0  0  0  0
    4.5861   -0.0070   -2.1719 C   0  0  0  0  0  0
    4.2074    0.1370    0.0410 H   0  0  0  0  0  0
    5.5533   -1.7183   -1.0676 H   0  0  0  0  0  0
    4.1234   -2.2126   -2.0564 H   0  0  0  0  0  0
    4.0389    0.1392   -3.1046 H   0  0  0  0  0  0
    5.4699    0.6286   -2.1151 H   0  0  0  0  0  0
    2.1261    0.5889    0.7522 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 47  1  0  0  0
 37 38  2  0  0  0
 37 39  1  0  0  0
 39 41  1  0  0  0
 39 40  1  0  0  0
 39 42  1  0  0  0
 40 41  1  0  0  0
 40 43  1  0  0  0
 40 44  1  0  0  0
 41 45  1  0  0  0
 41 46  1  0  0  0
M  END
> <s_m_entry_id>
7696

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34092.9567483416

> <r_psp_Prime_Solv_GB>
-5187.72716132796

> <r_psp_Prime_Coulomb>
-26462.4018615408

> <r_psp_Prime_vdW>
-4057.0481137378

> <r_psp_Prime_Covalent>
4434.55303550564

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.95868982387

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.121423429273

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.383374428299

> <r_psp_Prime_Bond_SGB>
49984.0810732645

> <r_psp_Prime_Angle_Covalent>
2223.16901553899

> <r_psp_Prime_Angle_SGB>
-21653.806120198

> <r_psp_Prime_Torsion_Covalent>
1744.00064553835

> <r_psp_Prime_NB14_LJ>
4239.44349535961

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25617.0745388809

> <r_psp_Prime_NB14_SGB>
-15640.7172241771

> <r_psp_Prime_NBShort_LJ>
-7881.79353683405

> <r_psp_Prime_NBShort_Lipo>
-2173.95868982387

> <r_psp_Prime_NBShort_Elec>
-53098.1417391945

> <r_psp_Prime_NBShort_SGB>
18036.0532091612

> <r_psp_Prime_NBLong_LJ>
-414.698072263359

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.66533877279

> <r_psp_Prime_NBLong_SGB>
-1163.42457545172

> <r_psp_Prime_Self_SGB>
-34749.9135239268

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
620

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtOSF1DKD1PKVtDSF0zW0NIMl1bQ0gyXTMpYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
54.993015

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,261786334-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1603

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.17144038014533

> <r_i_glide_ligand_efficiency>
-0.340476682506055

> <r_i_glide_ligand_efficiency_sa>
-0.982104697047707

> <r_i_glide_ligand_efficiency_ln>
-1.95580064593491

> <r_i_glide_gscore>
-8.17144038014533

> <r_i_glide_evdw>
-45.2153663635254

> <r_i_glide_ecoul>
-1.48984575271606

> <r_i_glide_energy>
-46.7052121162415

> <r_i_glide_einternal>
4.4100489616394

> <r_i_glide_emodel>
-66.953370572102

> <i_i_glide_confnum>
25

> <i_i_glide_posenum>
279

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
261786334

> <s_rge_R1_s_m_title>
261786334

> <s_rge_R1_s_m_entry_id>
17314

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.681

> <s_rge_R1_s_m_smiles>
[*]/N=C(O)\C1CC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
551

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
681

> <r_rge_R1_r_sd_MW>
85.1045

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
44.08

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.2385

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
[H]/N=C(O)C1CC1

> <i_rge_R1_i_sd_canvasUID>
622

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
[H]/N=C(O)\C1CC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
a93b3a6e4510d66d0d10585a238fa1d83bd016043ddca00c20a68c8f

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-43.6242314732663

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.24015663579485

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.47284511035014

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0238183460921846

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.2103474814867

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
29.4909383388376

> <r_psp_MMGBSA_dG_Bind_vdW>
-48.1136924589855

> <r_psp_Lig_Strain_Energy>
4.03676974299432

> <r_psp_Lig_Strain_Coulomb>
0.916941967038056

> <r_psp_Lig_Strain_Covalent>
2.47304597846428

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0091352637258455

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.48915518452182

> <r_psp_Lig_Strain_vdW>
1.14507224573964

> <r_psp_Ligand_Energy>
45.9185238654435

> <r_psp_Ligand_Coulomb>
1.75410903799876

> <r_psp_Ligand_Covalent>
41.6736645738837

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.2237100049077

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.6663193042028

> <r_psp_Ligand_vdW>
14.3807795626717

> <r_psp_Complex_Energy>
-34092.9567483416

> <r_psp_Complex_Coulomb>
-26462.4018615408

> <r_psp_Complex_Covalent>
4434.55303550564

> <r_psp_Complex_Hbond>
-550.121423429273

> <r_psp_Complex_Lipo>
-2173.95868982387

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.72716132796

> <r_psp_Complex_vdW>
-4057.0481137378

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-47.6610012162055

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.15709860287097

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0238183460919572

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.2012122177562

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
29.9800935233607

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.2587647047299

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.81767631138609

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.72651446707914

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.4412803770968

> <r_i_glide_lipo>
-4.43284027981918

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.31627283248395

> <r_i_glide_erotb>
1.06191791324147

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1634

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   325.410

> <r_qp_dipole>
     7.184

> <r_qp_SASA>
   649.978

> <r_qp_FOSA>
   390.380

> <r_qp_FISA>
    86.214

> <r_qp_PISA>
   173.384

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1116.184

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0462415

> <r_qp_ACxDN^.5/SA>
   0.0087031

> <r_qp_glob>
   0.8006145

> <r_qp_QPpolrz>
    37.603

> <r_qp_QPlogPC16>
    10.856

> <r_qp_QPlogPoct>
    17.611

> <r_qp_QPlogPw>
     9.036

> <r_qp_QPlogPo/w>
     4.022

> <r_qp_QPlogS>
    -5.855

> <r_qp_CIQPlogS>
    -4.459

> <r_qp_QPlogHERG>
    -5.585

> <r_qp_QPPCaco>
  1507.750

> <r_qp_QPlogBB>
    -0.574

> <r_qp_QPPMDCK>
   771.086

> <r_qp_QPlogKp>
    -2.114

> <r_qp_IP(eV)>
     8.162

> <r_qp_EA(eV)>
     0.539

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.626

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    83.100

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00349437335368345

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,265081213
                    3D
 Structure written by MMmdl.
 47 49  0  0  1  0            999 V2000
   -3.3071    1.7149   -0.3292 C   0  0  0  0  0  0
   -2.2533    0.8008   -0.2174 C   0  0  0  0  0  0
   -0.8941    1.2063   -0.1032 C   0  0  0  0  0  0
   -0.6070    2.5827   -0.1055 C   0  0  0  0  0  0
   -1.6528    3.4973   -0.2167 C   0  0  0  0  0  0
   -2.9727    3.0690   -0.3261 C   0  0  0  0  0  0
   -0.0860    0.0165   -0.0008 C   0  0  0  0  0  0
   -0.9668   -1.0711   -0.0742 C   0  0  0  0  0  0
   -2.2489   -0.5726   -0.1863 N   0  0  0  0  0  0
   -0.6696   -2.4881    0.0233 C   0  0  0  0  0  0
   -1.6782   -3.3121   -0.3290 N   0  0  0  0  0  0
    0.4352   -2.8906    0.3904 O   0  0  0  0  0  0
   -1.6381   -4.7759   -0.2981 C   0  0  0  0  0  0
   -1.5848   -5.3990    1.1229 C   0  0  0  0  0  0
   -1.5976   -6.9405    1.1246 C   0  0  0  0  0  0
   -2.7440   -7.5163    0.2779 C   0  0  0  0  0  0
   -2.7036   -6.9702   -1.1585 C   0  0  0  0  0  0
   -2.7154   -5.4292   -1.1975 C   0  0  0  0  0  0
   -4.3357    1.3963   -0.4140 H   0  0  0  0  0  0
    0.4105    2.9344   -0.0200 H   0  0  0  0  0  0
   -1.4362    4.5557   -0.2171 H   0  0  0  0  0  0
   -3.7587    3.8055   -0.4102 H   0  0  0  0  0  0
   -3.0544   -1.1792   -0.2347 H   0  0  0  0  0  0
   -2.5714   -2.9030   -0.5596 H   0  0  0  0  0  0
   -0.6931   -5.0621   -0.7674 H   0  0  0  0  0  0
   -0.7009   -5.0523    1.6600 H   0  0  0  0  0  0
   -2.4519   -5.0558    1.6893 H   0  0  0  0  0  0
   -0.6449   -7.3088    0.7405 H   0  0  0  0  0  0
   -1.6720   -7.3084    2.1487 H   0  0  0  0  0  0
   -2.6849   -8.6054    0.2636 H   0  0  0  0  0  0
   -3.7016   -7.2678    0.7385 H   0  0  0  0  0  0
   -1.8060   -7.3371   -1.6591 H   0  0  0  0  0  0
   -3.5481   -7.3611   -1.7276 H   0  0  0  0  0  0
   -3.7005   -5.0957   -0.8668 H   0  0  0  0  0  0
   -2.5985   -5.0951   -2.2296 H   0  0  0  0  0  0
    4.0098   -1.2062    2.1317 O   0  0  0  0  0  0
    3.4297   -0.2086    1.7062 C   0  0  0  0  0  0
    4.0926    0.8941    1.2517 F   0  0  0  0  0  0
    1.9012   -0.0740    1.6277 C   0  0  2  0  0  0
    1.4295    0.0097    0.1520 C   0  0  0  0  0  0
    1.4090    1.0980    2.5051 C   0  0  0  0  0  0
    1.4969   -0.9929    2.0562 H   0  0  0  0  0  0
    1.8416   -0.8311   -0.4088 H   0  0  0  0  0  0
    1.8563    0.8925   -0.3270 H   0  0  0  0  0  0
    1.7834    1.0198    3.5272 H   0  0  0  0  0  0
    0.3210    1.1140    2.5718 H   0  0  0  0  0  0
    1.7316    2.0625    2.1102 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  2  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
 40 43  1  0  0  0
 40 44  1  0  0  0
 41 45  1  0  0  0
 41 46  1  0  0  0
 41 47  1  0  0  0
M  END
> <s_m_entry_id>
7590

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34106.1826598763

> <r_psp_Prime_Solv_GB>
-5195.84432125659

> <r_psp_Prime_Coulomb>
-26446.6727344956

> <r_psp_Prime_vdW>
-4063.53413652866

> <r_psp_Prime_Covalent>
4418.0555394663

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2171.83610279117

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.098370283021

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.491462361467

> <r_psp_Prime_Bond_SGB>
49970.3789530466

> <r_psp_Prime_Angle_Covalent>
2224.35341272386

> <r_psp_Prime_Angle_SGB>
-21652.1368577398

> <r_psp_Prime_Torsion_Covalent>
1726.21066438098

> <r_psp_Prime_NB14_LJ>
4238.30952186783

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25595.381613545

> <r_psp_Prime_NB14_SGB>
-15624.829298434

> <r_psp_Prime_NBShort_LJ>
-7886.36153021155

> <r_psp_Prime_NBShort_Lipo>
-2171.83610279117

> <r_psp_Prime_NBShort_Elec>
-53061.24190494

> <r_psp_Prime_NBShort_SGB>
18016.5343491806

> <r_psp_Prime_NBLong_LJ>
-415.482128184947

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.1875568994

> <r_psp_Prime_NBLong_SGB>
-1166.64936090715

> <r_psp_Prime_Self_SGB>
-34739.1421064028

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
514

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NAQEhdKEMoPU8pRilbQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF0zW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTM=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.774064

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,265081213-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2311

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-7.39574329490269

> <r_i_glide_ligand_efficiency>
-0.308155970620945

> <r_i_glide_ligand_efficiency_sa>
-0.88887563148981

> <r_i_glide_ligand_efficiency_ln>
-1.77014073901647

> <r_i_glide_gscore>
-7.39574329490269

> <r_i_glide_evdw>
-40.3440361022949

> <r_i_glide_ecoul>
0.170427680015564

> <r_i_glide_energy>
-40.1736084222794

> <r_i_glide_einternal>
2.19093441963196

> <r_i_glide_emodel>
-56.6749753361112

> <i_i_glide_confnum>
42

> <i_i_glide_posenum>
150

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
265081213

> <s_rge_R1_s_m_title>
265081213

> <s_rge_R1_s_m_entry_id>
17885

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.952

> <s_rge_R1_s_m_smiles>
[*]CC(C(=O)F)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
787

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
952

> <r_rge_R1_r_sd_MW>
90.0962

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
17.07

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.2146

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
O=C(F)C(C)C

> <i_rge_R1_i_sd_canvasUID>
893

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
O=C(F)C(C)C

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
73697ecf7b2135f3de383ea836b6e16221b761e1fdcf60b2976f08b7

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-39.7683019405158

> <r_psp_MMGBSA_dG_Bind_Coulomb>
7.51182023633373

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.42753459455525

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.000765199840202513

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.0831168373784

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
20.9002161212356

> <r_psp_MMGBSA_dG_Bind_vdW>
-51.5239908553294

> <r_psp_Lig_Strain_Energy>
3.26904021142735

> <r_psp_Lig_Strain_Coulomb>
-0.923153218081175

> <r_psp_Lig_Strain_Covalent>
3.42773546266878

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0021076888460263

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.176180269157697

> <r_psp_Lig_Strain_vdW>
0.590385386528121

> <r_psp_Ligand_Energy>
28.8366827980456

> <r_psp_Ligand_Coulomb>
4.73125921109818

> <r_psp_Ligand_Covalent>
24.2214790503365

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.22835361631457

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.1927570152326

> <r_psp_Ligand_vdW>
11.3050551681581

> <r_psp_Complex_Energy>
-34106.1826598763

> <r_psp_Complex_Coulomb>
-26446.6727344956

> <r_psp_Complex_Covalent>
4418.0555394663

> <r_psp_Complex_Hbond>
-550.098370283021

> <r_psp_Complex_Lipo>
-2171.83610279117

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5195.84432125659

> <r_psp_Complex_vdW>
-4063.53413652866

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-43.0373421518962

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
8.43497345437572

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.000765199839975139

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.0810091485273

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
20.7240358520794

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-52.1143762418619

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.65701258085483

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.48551887128224

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.51837950283277

> <r_i_glide_lipo>
-3.70242455587072

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.56313463829134

> <r_i_glide_erotb>
0.861453552371786

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2304

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   330.401

> <r_qp_dipole>
    10.092

> <r_qp_SASA>
   628.611

> <r_qp_FOSA>
   328.317

> <r_qp_FISA>
   101.094

> <r_qp_PISA>
   163.473

> <r_qp_WPSA>
    35.727

> <r_qp_volume>
  1098.489

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0927213

> <r_qp_ACxDN^.5/SA>
   0.0101238

> <r_qp_glob>
   0.8190554

> <r_qp_QPpolrz>
    36.158

> <r_qp_QPlogPC16>
    10.486

> <r_qp_QPlogPoct>
    18.282

> <r_qp_QPlogPw>
     9.303

> <r_qp_QPlogPo/w>
     3.747

> <r_qp_QPlogS>
    -5.324

> <r_qp_CIQPlogS>
    -4.573

> <r_qp_QPlogHERG>
    -5.239

> <r_qp_QPPCaco>
  1089.492

> <r_qp_QPlogBB>
    -0.655

> <r_qp_QPPMDCK>
   851.720

> <r_qp_QPlogKp>
    -2.327

> <r_qp_IP(eV)>
     8.617

> <r_qp_EA(eV)>
     0.632

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.460

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
    35.727

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    79.674

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00738913952106457

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,265081213
                    3D
 Structure written by MMmdl.
 47 49  0  0  1  0            999 V2000
   -3.4024    1.6953   -0.0408 C   0  0  0  0  0  0
   -2.3222    0.8057   -0.0418 C   0  0  0  0  0  0
   -0.9679    1.2418   -0.0431 C   0  0  0  0  0  0
   -0.7138    2.6249   -0.0428 C   0  0  0  0  0  0
   -1.7859    3.5153   -0.0411 C   0  0  0  0  0  0
   -3.1000    3.0569   -0.0400 C   0  0  0  0  0  0
   -0.1269    0.0702   -0.0445 C   0  0  0  0  0  0
   -0.9859   -1.0380   -0.0399 C   0  0  0  0  0  0
   -2.2838   -0.5673   -0.0411 N   0  0  0  0  0  0
   -0.6478   -2.4510   -0.0321 C   0  0  0  0  0  0
   -1.6995   -3.2962   -0.0141 N   0  0  0  0  0  0
    0.5229   -2.8337   -0.0266 O   0  0  0  0  0  0
   -1.6232   -4.7588   -0.0163 C   0  0  0  0  0  0
   -2.9151   -5.4314    0.5078 C   0  0  0  0  0  0
   -2.8649   -6.9721    0.4875 C   0  0  0  0  0  0
   -2.4428   -7.5233   -0.8839 C   0  0  0  0  0  0
   -1.1000   -6.9261   -1.3341 C   0  0  0  0  0  0
   -1.1182   -5.3849   -1.3439 C   0  0  0  0  0  0
   -4.4270    1.3536   -0.0396 H   0  0  0  0  0  0
    0.2988    3.0005   -0.0411 H   0  0  0  0  0  0
   -1.5942    4.5784   -0.0404 H   0  0  0  0  0  0
   -3.9067    3.7755   -0.0381 H   0  0  0  0  0  0
   -3.0774   -1.1911   -0.0381 H   0  0  0  0  0  0
   -2.6261   -2.9065   -0.0997 H   0  0  0  0  0  0
   -0.8671   -5.0236    0.7276 H   0  0  0  0  0  0
   -3.1315   -5.0919    1.5219 H   0  0  0  0  0  0
   -3.7534   -5.1184   -0.1167 H   0  0  0  0  0  0
   -2.1642   -7.3204    1.2481 H   0  0  0  0  0  0
   -3.8385   -7.3776    0.7657 H   0  0  0  0  0  0
   -2.3703   -8.6108   -0.8418 H   0  0  0  0  0  0
   -3.2119   -7.2963   -1.6239 H   0  0  0  0  0  0
   -0.3089   -7.2726   -0.6670 H   0  0  0  0  0  0
   -0.8426   -7.2990   -2.3263 H   0  0  0  0  0  0
   -1.7729   -5.0628   -2.1554 H   0  0  0  0  0  0
   -0.1183   -5.0203   -1.5831 H   0  0  0  0  0  0
    1.8629    2.1564    2.2762 O   0  0  0  0  0  0
    1.6034    0.9581    2.3806 C   0  0  0  0  0  0
    0.8883    0.4447    3.4224 F   0  0  0  0  0  0
    2.0347   -0.1097    1.3592 C   0  0  1  0  0  0
    1.3990    0.0996   -0.0415 C   0  0  0  0  0  0
    3.5725   -0.1888    1.2729 C   0  0  0  0  0  0
    1.6942   -1.0751    1.7368 H   0  0  0  0  0  0
    1.7717   -0.6719   -0.7158 H   0  0  0  0  0  0
    1.7591    1.0350   -0.4728 H   0  0  0  0  0  0
    4.0208   -0.3823    2.2488 H   0  0  0  0  0  0
    4.0052    0.7369    0.8902 H   0  0  0  0  0  0
    3.8864   -0.9973    0.6114 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  2  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
 40 43  1  0  0  0
 40 44  1  0  0  0
 41 45  1  0  0  0
 41 46  1  0  0  0
 41 47  1  0  0  0
M  END
> <s_m_entry_id>
7646

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34107.1353512944

> <r_psp_Prime_Solv_GB>
-5190.51036205982

> <r_psp_Prime_Coulomb>
-26457.7730967912

> <r_psp_Prime_vdW>
-4058.09099385169

> <r_psp_Prime_Covalent>
4417.83446997873

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2172.1303859963

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.212448586585

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.027439526651

> <r_psp_Prime_Bond_SGB>
49979.9445422362

> <r_psp_Prime_Angle_Covalent>
2224.81622567859

> <r_psp_Prime_Angle_SGB>
-21653.3885444439

> <r_psp_Prime_Torsion_Covalent>
1724.99080477349

> <r_psp_Prime_NB14_LJ>
4238.85420656379

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25591.7499703809

> <r_psp_Prime_NB14_SGB>
-15633.781966596

> <r_psp_Prime_NBShort_LJ>
-7882.30251051786

> <r_psp_Prime_NBShort_Lipo>
-2172.1303859963

> <r_psp_Prime_NBShort_Elec>
-53068.4168495264

> <r_psp_Prime_NBShort_SGB>
18028.271326126

> <r_psp_Prime_NBLong_LJ>
-414.64268989762

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.8937823543

> <r_psp_Prime_NBLong_SGB>
-1165.2598752847

> <r_psp_Prime_Self_SGB>
-34746.2958440975

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
570

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NASF0oQyg9TylGKVtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.056953

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,265081213-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2310

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.52865767499636

> <r_i_glide_ligand_efficiency>
-0.355360736458182

> <r_i_glide_ligand_efficiency_sa>
-1.025037737836

> <r_i_glide_ligand_efficiency_ln>
-2.04129913622633

> <r_i_glide_gscore>
-8.52865767499636

> <r_i_glide_evdw>
-40.6494445800781

> <r_i_glide_ecoul>
-1.14965164661407

> <r_i_glide_energy>
-41.7990962266922

> <r_i_glide_einternal>
5.25370979309082

> <r_i_glide_emodel>
-58.7709726725703

> <i_i_glide_confnum>
52

> <i_i_glide_posenum>
69

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
265081213

> <s_rge_R1_s_m_title>
265081213

> <s_rge_R1_s_m_entry_id>
17885

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.952

> <s_rge_R1_s_m_smiles>
[*]CC(C(=O)F)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
787

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
952

> <r_rge_R1_r_sd_MW>
90.0962

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
17.07

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.2146

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
O=C(F)C(C)C

> <i_rge_R1_i_sd_canvasUID>
893

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
O=C(F)C(C)C

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
7f016287a4ff9b18a82c7e1ed9ee68044c699b76ec47d6e0f96f15b4

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-40.8092600559175

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.16574778412541

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.13291712074533

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.114843503404359

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.5415037167054

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
26.7485777008669

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.8686598732038

> <r_psp_Lig_Strain_Energy>
9.07925641569676

> <r_psp_Lig_Strain_Coulomb>
0.909878563682753

> <r_psp_Lig_Strain_Covalent>
4.13311798885818

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.00393927342552658

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.155522445949273

> <r_psp_Lig_Strain_vdW>
3.88467669063211

> <r_psp_Ligand_Energy>
28.9249494953435

> <r_psp_Ligand_Coulomb>
6.3084649359733

> <r_psp_Ligand_Covalent>
23.2950270365792

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.06424994211275

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.7071593981013

> <r_psp_Ligand_vdW>
11.092866863005

> <r_psp_Complex_Energy>
-34107.1353512944

> <r_psp_Complex_Coulomb>
-26457.7730967912

> <r_psp_Complex_Covalent>
4417.83446997873

> <r_psp_Complex_Hbond>
-550.212448586585

> <r_psp_Complex_Lipo>
-2172.1303859963

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.51036205982

> <r_psp_Complex_vdW>
-4058.09099385169

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.8885164715684

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.07562634784699

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.114843503404131

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.5375644432747

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
26.5930552549198

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.7533365638405

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.70038583566323

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.55057875349485

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.76752854630382

> <r_i_glide_lipo>
-4.353802995539

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.83138825583313

> <r_i_glide_erotb>
0.861453552371786

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1028

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   330.401

> <r_qp_dipole>
     7.360

> <r_qp_SASA>
   622.488

> <r_qp_FOSA>
   343.976

> <r_qp_FISA>
    79.856

> <r_qp_PISA>
   159.510

> <r_qp_WPSA>
    39.146

> <r_qp_volume>
  1098.157

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0493223

> <r_qp_ACxDN^.5/SA>
   0.0102234

> <r_qp_glob>
   0.8269465

> <r_qp_QPpolrz>
    36.107

> <r_qp_QPlogPC16>
    10.289

> <r_qp_QPlogPoct>
    17.604

> <r_qp_QPlogPw>
     9.118

> <r_qp_QPlogPo/w>
     3.905

> <r_qp_QPlogS>
    -5.233

> <r_qp_CIQPlogS>
    -4.573

> <r_qp_QPlogHERG>
    -5.093

> <r_qp_QPPCaco>
  1732.297

> <r_qp_QPlogBB>
    -0.420

> <r_qp_QPPMDCK>
  1467.959

> <r_qp_QPlogKp>
    -1.949

> <r_qp_IP(eV)>
     8.522

> <r_qp_EA(eV)>
     0.555

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.464

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
    39.146

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    76.917

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.021738690168866

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,265081377
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.2864   -1.6993    0.0633 C   0  0  0  0  0  0
   -2.2287   -0.7831    0.0686 C   0  0  0  0  0  0
   -0.8626   -1.1855    0.0152 C   0  0  0  0  0  0
   -0.5783   -2.5621   -0.0556 C   0  0  0  0  0  0
   -1.6294   -3.4770   -0.0647 C   0  0  0  0  0  0
   -2.9529   -3.0514   -0.0051 C   0  0  0  0  0  0
   -0.0632    0.0163    0.0404 C   0  0  0  0  0  0
   -0.9490    1.1018    0.0962 C   0  0  0  0  0  0
   -2.2300    0.5910    0.1257 N   0  0  0  0  0  0
   -0.6720    2.5165    0.2343 C   0  0  0  0  0  0
   -1.6172    3.3270   -0.2832 N   0  0  0  0  0  0
    0.3588    2.9231    0.7725 O   0  0  0  0  0  0
   -1.5892    4.7911   -0.2729 C   0  0  0  0  0  0
   -2.4918    5.4190   -1.3624 C   0  0  0  0  0  0
   -2.4961    6.9603   -1.3518 C   0  0  0  0  0  0
   -2.7926    7.5321    0.0438 C   0  0  0  0  0  0
   -1.8099    6.9826    1.0901 C   0  0  0  0  0  0
   -1.7896    5.4411    1.1224 C   0  0  0  0  0  0
   -4.3184   -1.3831    0.1075 H   0  0  0  0  0  0
    0.4394   -2.9176   -0.1092 H   0  0  0  0  0  0
   -1.4141   -4.5340   -0.1208 H   0  0  0  0  0  0
   -3.7429   -3.7884   -0.0141 H   0  0  0  0  0  0
   -3.0397    1.1902    0.1946 H   0  0  0  0  0  0
   -2.4549    2.9060   -0.6571 H   0  0  0  0  0  0
   -0.5771    5.0766   -0.5719 H   0  0  0  0  0  0
   -2.1895    5.0677   -2.3503 H   0  0  0  0  0  0
   -3.5183    5.0824   -1.2076 H   0  0  0  0  0  0
   -1.5264    7.3262   -1.6931 H   0  0  0  0  0  0
   -3.2287    7.3330   -2.0688 H   0  0  0  0  0  0
   -2.7377    8.6211    0.0188 H   0  0  0  0  0  0
   -3.8149    7.2836    0.3336 H   0  0  0  0  0  0
   -0.8066    7.3512    0.8707 H   0  0  0  0  0  0
   -2.0644    7.3706    2.0772 H   0  0  0  0  0  0
   -2.7415    5.1025    1.5345 H   0  0  0  0  0  0
   -1.0118    5.1117    1.8124 H   0  0  0  0  0  0
    3.9668    2.1328    0.0403 C   0  0  0  0  0  0
    3.3291    0.9145   -0.6526 C   0  0  1  0  0  0
    3.5851   -0.3611    0.1534 C   0  0  0  0  0  0
    4.6483   -0.8931    0.4681 O   0  0  0  0  0  0
    2.2730   -0.8408    0.4998 C   0  0  0  0  0  0
    1.3970    0.0466    0.0107 C   0  0  0  0  0  0
    1.9227    1.0721   -0.6809 O   0  0  0  0  0  0
    5.0553    2.0626    0.0510 H   0  0  0  0  0  0
    3.6262    2.2410    1.0717 H   0  0  0  0  0  0
    3.7034    3.0517   -0.4839 H   0  0  0  0  0  0
    3.7098    0.8020   -1.6681 H   0  0  0  0  0  0
    2.0946   -1.7446    1.0625 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 46  1  0  0  0
 37 42  1  0  0  0
 38 39  2  0  0  0
 38 40  1  0  0  0
 40 41  2  0  0  0
 40 47  1  0  0  0
 41 42  1  0  0  0
M  END
> <s_m_entry_id>
7467

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34149.6343083419

> <r_psp_Prime_Solv_GB>
-5192.43398101273

> <r_psp_Prime_Coulomb>
-26489.0333665308

> <r_psp_Prime_vdW>
-4058.14990275336

> <r_psp_Prime_Covalent>
4409.86255236608

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.51915107731

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.1079253462

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.87618162374

> <r_psp_Prime_Bond_SGB>
49987.4057360431

> <r_psp_Prime_Angle_Covalent>
2223.64554119037

> <r_psp_Prime_Angle_SGB>
-21665.600843053

> <r_psp_Prime_Torsion_Covalent>
1719.34082955197

> <r_psp_Prime_NB14_LJ>
4239.47899767366

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25551.7551258975

> <r_psp_Prime_NB14_SGB>
-15622.5550108018

> <r_psp_Prime_NBShort_LJ>
-7882.75813561823

> <r_psp_Prime_NBShort_Lipo>
-2173.51915107731

> <r_psp_Prime_NBShort_Elec>
-53059.1784782681

> <r_psp_Prime_NBShort_SGB>
18024.6046457503

> <r_psp_Prime_NBLong_LJ>
-414.870764808793

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.38998583981

> <r_psp_Prime_NBLong_SGB>
-1165.71801718196

> <r_psp_Prime_Self_SGB>
-34750.5704917694

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
391

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKEMoTzMpPVtDSF1DKD1PKVtDQEBIXTNbQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0090

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0090

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
23.265347

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,265081377-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
761

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.28009944728402

> <r_i_glide_ligand_efficiency>
-0.331203977891361

> <r_i_glide_ligand_efficiency_sa>
-0.968446305281899

> <r_i_glide_ligand_efficiency_ln>
-1.96263170356352

> <r_i_glide_gscore>
-8.28009944728402

> <r_i_glide_evdw>
-43.7962875366211

> <r_i_glide_ecoul>
-0.784996867179871

> <r_i_glide_energy>
-44.581284403801

> <r_i_glide_einternal>
1.39315164089203

> <r_i_glide_emodel>
-63.1056977807121

> <i_i_glide_confnum>
38

> <i_i_glide_posenum>
283

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
265081377

> <s_rge_R1_s_m_title>
265081377

> <s_rge_R1_s_m_entry_id>
16545

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.307

> <s_rge_R1_s_m_smiles>
[*]c(o1)cc(O)c1C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
222

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
307

> <r_rge_R1_r_sd_MW>
98.0999

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
33.37

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.5844

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1c(O)cco1

> <i_rge_R1_i_sd_canvasUID>
252

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1c(O)cco1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
c0eebb5ebe38c17f07a8474522ce3534c0e64a01f93d3b19ef70204d

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-40.3392873522462

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.4500740517542

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.46665532224051

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0103202630193664

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.2782540385906

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
26.7589407464293

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.8262350674577

> <r_psp_Lig_Strain_Energy>
6.9248329737039

> <r_psp_Lig_Strain_Coulomb>
0.849711363110277

> <r_psp_Lig_Strain_Covalent>
4.46685619035368

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.075842970729618

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.295881093579197

> <r_psp_Lig_Strain_vdW>
1.97998948454872

> <r_psp_Ligand_Energy>
-14.0439802558401

> <r_psp_Ligand_Coulomb>
-25.6674785360475

> <r_psp_Ligand_Covalent>
14.9893712224283

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.71626470124158

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.6411413965706

> <r_psp_Ligand_vdW>
10.9915331555913

> <r_psp_Complex_Energy>
-34149.6343083419

> <r_psp_Complex_Coulomb>
-26489.0333665308

> <r_psp_Complex_Covalent>
4409.86255236608

> <r_psp_Complex_Hbond>
-550.1079253462

> <r_psp_Complex_Lipo>
-2173.51915107731

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5192.43398101273

> <r_psp_Complex_vdW>
-4058.14990275336

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-47.2641203258972

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.29978541490709

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.010320263019139

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.2024110678558

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
27.0548218400099

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-47.8062245520109

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.61357149408985

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.42035724113477

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.5616199733744

> <r_i_glide_lipo>
-4.09287531286137

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.54023888665018

> <r_i_glide_erotb>
0.66057865913557

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1432

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   338.405

> <r_qp_dipole>
    11.044

> <r_qp_SASA>
   632.183

> <r_qp_FOSA>
   335.399

> <r_qp_FISA>
    94.149

> <r_qp_PISA>
   202.636

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1107.061

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.250

> <r_qp_dip^2/V>
   0.1101703

> <r_qp_ACxDN^.5/SA>
   0.0117444

> <r_qp_glob>
   0.8186589

> <r_qp_QPpolrz>
    38.802

> <r_qp_QPlogPC16>
    11.028

> <r_qp_QPlogPoct>
    19.805

> <r_qp_QPlogPw>
    10.919

> <r_qp_QPlogPo/w>
     3.468

> <r_qp_QPlogS>
    -5.493

> <r_qp_CIQPlogS>
    -4.696

> <r_qp_QPlogHERG>
    -5.433

> <r_qp_QPPCaco>
  1267.904

> <r_qp_QPlogBB>
    -0.494

> <r_qp_QPPMDCK>
   639.403

> <r_qp_QPlogKp>
    -2.349

> <r_qp_IP(eV)>
     8.637

> <r_qp_EA(eV)>
     0.915

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.482

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    84.148

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
7

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00486713733940647

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,265081377
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.4259    1.6933   -0.0339 C   0  0  0  0  0  0
   -2.3303    0.8236    0.0032 C   0  0  0  0  0  0
   -0.9847    1.2810   -0.0610 C   0  0  0  0  0  0
   -0.7544    2.6641   -0.1634 C   0  0  0  0  0  0
   -1.8422    3.5347   -0.2019 C   0  0  0  0  0  0
   -3.1479    3.0561   -0.1386 C   0  0  0  0  0  0
   -0.1232    0.1276    0.0012 C   0  0  0  0  0  0
   -0.9609   -0.9925    0.0945 C   0  0  0  0  0  0
   -2.2666   -0.5445    0.1064 N   0  0  0  0  0  0
   -0.6015   -2.3906    0.2439 C   0  0  0  0  0  0
   -1.6062   -3.2641    0.0268 N   0  0  0  0  0  0
    0.5442   -2.7360    0.5358 O   0  0  0  0  0  0
   -1.5157   -4.7220    0.1302 C   0  0  0  0  0  0
   -1.2839   -5.2666    1.5657 C   0  0  0  0  0  0
   -1.2511   -6.8056    1.6463 C   0  0  0  0  0  0
   -2.4713   -7.4504    0.9701 C   0  0  0  0  0  0
   -2.6082   -6.9849   -0.4884 C   0  0  0  0  0  0
   -2.6661   -5.4493   -0.6077 C   0  0  0  0  0  0
   -4.4436    1.3349    0.0163 H   0  0  0  0  0  0
    0.2519    3.0534   -0.2131 H   0  0  0  0  0  0
   -1.6697    4.5981   -0.2819 H   0  0  0  0  0  0
   -3.9671    3.7596   -0.1706 H   0  0  0  0  0  0
   -3.0471   -1.1796    0.1870 H   0  0  0  0  0  0
   -2.5292   -2.8948   -0.1452 H   0  0  0  0  0  0
   -0.6200   -5.0081   -0.4273 H   0  0  0  0  0  0
   -0.3557   -4.8714    1.9804 H   0  0  0  0  0  0
   -2.0917   -4.9148    2.2094 H   0  0  0  0  0  0
   -0.3398   -7.1719    1.1710 H   0  0  0  0  0  0
   -1.1953   -7.1208    2.6890 H   0  0  0  0  0  0
   -2.3861   -8.5371    1.0078 H   0  0  0  0  0  0
   -3.3759   -7.1951    1.5244 H   0  0  0  0  0  0
   -1.7634   -7.3602   -1.0683 H   0  0  0  0  0  0
   -3.5008   -7.4246   -0.9355 H   0  0  0  0  0  0
   -3.6176   -5.1204   -0.1864 H   0  0  0  0  0  0
   -2.6737   -5.1702   -1.6624 H   0  0  0  0  0  0
    1.3960    0.1916   -0.0299 C   0  0  0  0  0  0
    1.9932    0.5173    1.3589 C   0  0  2  0  0  0
    3.5199    0.4286    1.3253 C   0  0  0  0  0  0
    4.3290    1.0387    0.6285 O   0  0  0  0  0  0
    3.8444   -0.5752    2.3037 C   0  0  0  0  0  0
    2.6882   -1.0160    2.8133 C   0  0  0  0  0  0
    1.5795   -0.4429    2.3162 O   0  0  0  0  0  0
    1.8119   -0.7430   -0.4085 H   0  0  0  0  0  0
    1.7148    0.9472   -0.7497 H   0  0  0  0  0  0
    1.6860    1.5110    1.6866 H   0  0  0  0  0  0
    4.8527   -0.8839    2.5361 H   0  0  0  0  0  0
    2.4909   -1.7673    3.5638 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 45  1  0  0  0
 37 42  1  0  0  0
 38 39  2  0  0  0
 38 40  1  0  0  0
 40 41  2  0  0  0
 40 46  1  0  0  0
 41 42  1  0  0  0
 41 47  1  0  0  0
M  END
> <s_m_entry_id>
7314

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34125.8032396296

> <r_psp_Prime_Solv_GB>
-5187.906354746

> <r_psp_Prime_Coulomb>
-26465.4710228097

> <r_psp_Prime_vdW>
-4063.3291494363

> <r_psp_Prime_Covalent>
4411.22568513847

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.69530321124

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.374560577346

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.506407060824

> <r_psp_Prime_Bond_SGB>
49971.0116014774

> <r_psp_Prime_Angle_Covalent>
2222.78350345348

> <r_psp_Prime_Angle_SGB>
-21649.0842954821

> <r_psp_Prime_Torsion_Covalent>
1720.93577462416

> <r_psp_Prime_NB14_LJ>
4237.13494122957

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25584.1121527973

> <r_psp_Prime_NB14_SGB>
-15628.1294239572

> <r_psp_Prime_NBShort_LJ>
-7885.71312363678

> <r_psp_Prime_NBShort_Lipo>
-2173.69530321124

> <r_psp_Prime_NBShort_Elec>
-53065.6270060242

> <r_psp_Prime_NBShort_SGB>
18021.272498982

> <r_psp_Prime_NBLong_LJ>
-414.750967029091

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.04383041726

> <r_psp_Prime_NBLong_SGB>
-1161.54113795367

> <r_psp_Prime_Self_SGB>
-34741.4355978124

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
238

> <i_lp_mmshare_version>
53156

> <s_epik_input>
TzFbQ0hdPVtDSF1DKD1PKVtDQEhdMVtDSDJdYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0244

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0244

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
23.913414

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,265081377-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
755

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.34094901233303

> <r_i_glide_ligand_efficiency>
-0.333637960493321

> <r_i_glide_ligand_efficiency_sa>
-0.975563313576896

> <r_i_glide_ligand_efficiency_ln>
-1.97705487399445

> <r_i_glide_gscore>
-8.34094901233303

> <r_i_glide_evdw>
-39.3616485595703

> <r_i_glide_ecoul>
-0.953866422176361

> <r_i_glide_energy>
-40.3155149817467

> <r_i_glide_einternal>
6.7574143409729

> <r_i_glide_emodel>
-57.0284910127952

> <i_i_glide_confnum>
25

> <i_i_glide_posenum>
23

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
265081377

> <s_rge_R1_s_m_title>
265081377

> <s_rge_R1_s_m_entry_id>
16542

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.307

> <s_rge_R1_s_m_smiles>
[*]Cc1c(O)cco1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
222

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
307

> <r_rge_R1_r_sd_MW>
98.0999

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
33.37

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.5844

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1c(O)cco1

> <i_rge_R1_i_sd_canvasUID>
252

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1c(O)cco1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
31ce82e4bc9f67d0251ad52f44ac3bbe58e37b4f97b46d8e4ef8e873

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-41.7150284598902

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.3081378935276

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.92759215380192

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.276955494165463

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.5937480193484

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
30.2676865720196

> <r_psp_MMGBSA_dG_Bind_vdW>
-49.7314657785851

> <r_psp_Lig_Strain_Energy>
9.00477510644248

> <r_psp_Lig_Strain_Coulomb>
3.29686550542967

> <r_psp_Lig_Strain_Covalent>
5.92779302191656

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.166332359714801

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.34493510762405

> <r_psp_Lig_Strain_vdW>
0.958719327005468

> <r_psp_Ligand_Energy>
11.1628295640658

> <r_psp_Ligand_Coulomb>
-0.247070973127265

> <r_psp_Ligand_Covalent>
14.8915671632554

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.57692285441089

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.6222609554291

> <r_psp_Ligand_vdW>
9.71751718377772

> <r_psp_Complex_Energy>
-34125.8032396296

> <r_psp_Complex_Coulomb>
-26465.4710228097

> <r_psp_Complex_Covalent>
4411.22568513847

> <r_psp_Complex_Hbond>
-550.374560577346

> <r_psp_Complex_Lipo>
-2173.69530321124

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.906354746

> <r_psp_Complex_vdW>
-4063.3291494363

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.7198035662805

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-9.60500339899954

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.276955494165236

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.7600803790583

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
31.6126216796456

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.6901851055954

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.66860113839561

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.50290170759341

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.88771184352015

> <r_i_glide_lipo>
-4.65007091486618

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.40543903008135

> <r_i_glide_erotb>
0.825723323919463

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1322

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   338.405

> <r_qp_dipole>
     9.232

> <r_qp_SASA>
   633.133

> <r_qp_FOSA>
   275.136

> <r_qp_FISA>
    96.150

> <r_qp_PISA>
   261.847

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1106.420

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     6.200

> <r_qp_dip^2/V>
   0.0770309

> <r_qp_ACxDN^.5/SA>
   0.0138488

> <r_qp_glob>
   0.8171155

> <r_qp_QPpolrz>
    38.057

> <r_qp_QPlogPC16>
    11.453

> <r_qp_QPlogPoct>
    19.635

> <r_qp_QPlogPw>
    11.832

> <r_qp_QPlogPo/w>
     3.150

> <r_qp_QPlogS>
    -4.899

> <r_qp_CIQPlogS>
    -4.353

> <r_qp_QPlogHERG>
    -5.740

> <r_qp_QPPCaco>
  1213.695

> <r_qp_QPlogBB>
    -0.638

> <r_qp_QPPMDCK>
   609.905

> <r_qp_QPlogKp>
    -1.985

> <r_qp_IP(eV)>
     8.515

> <r_qp_EA(eV)>
     0.537

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.233

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    85.124

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
7

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0442247575749521

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,265081377
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.3213   -1.6932   -0.1761 C   0  0  0  0  0  0
   -2.2567   -0.7891   -0.0910 C   0  0  0  0  0  0
   -0.8961   -1.2073   -0.0490 C   0  0  0  0  0  0
   -0.6204   -2.5855   -0.1061 C   0  0  0  0  0  0
   -1.6778   -3.4891   -0.1921 C   0  0  0  0  0  0
   -2.9979   -3.0490   -0.2255 C   0  0  0  0  0  0
   -0.0870   -0.0162    0.0444 C   0  0  0  0  0  0
   -0.9576    1.0821    0.0223 C   0  0  0  0  0  0
   -2.2444    0.5849   -0.0310 N   0  0  0  0  0  0
   -0.6634    2.4965    0.1473 C   0  0  0  0  0  0
   -1.6375    3.3182   -0.2940 N   0  0  0  0  0  0
    0.4068    2.8952    0.6085 O   0  0  0  0  0  0
   -1.6043    4.7818   -0.2702 C   0  0  0  0  0  0
   -2.6141    5.4210   -1.2546 C   0  0  0  0  0  0
   -2.6218    6.9621   -1.2255 C   0  0  0  0  0  0
   -2.7749    7.5154    0.2003 C   0  0  0  0  0  0
   -1.6868    6.9578    1.1315 C   0  0  0  0  0  0
   -1.6609    5.4166    1.1456 C   0  0  0  0  0  0
   -4.3500   -1.3652   -0.2053 H   0  0  0  0  0  0
    0.3968   -2.9474   -0.0829 H   0  0  0  0  0  0
   -1.4698   -4.5482   -0.2338 H   0  0  0  0  0  0
   -3.7925   -3.7777   -0.2926 H   0  0  0  0  0  0
   -3.0500    1.1933   -0.0244 H   0  0  0  0  0  0
   -2.5053    2.9052   -0.6018 H   0  0  0  0  0  0
   -0.6274    5.0687   -0.6681 H   0  0  0  0  0  0
   -2.4153    5.0815   -2.2724 H   0  0  0  0  0  0
   -3.6187    5.0808   -0.9978 H   0  0  0  0  0  0
   -1.6944    7.3368   -1.6614 H   0  0  0  0  0  0
   -3.4263    7.3396   -1.8579 H   0  0  0  0  0  0
   -2.7274    8.6050    0.1837 H   0  0  0  0  0  0
   -3.7607    7.2581    0.5911 H   0  0  0  0  0  0
   -0.7128    7.3310    0.8108 H   0  0  0  0  0  0
   -1.8366    7.3349    2.1440 H   0  0  0  0  0  0
   -2.5648    5.0712    1.6499 H   0  0  0  0  0  0
   -0.8161    5.0825    1.7494 H   0  0  0  0  0  0
    4.4448   -1.5610    0.4091 C   0  0  0  0  0  0
    3.5983   -0.3255    0.7667 C   0  0  2  0  0  0
    2.1581   -0.7341    1.0845 C   0  0  0  0  0  0
    1.7326   -1.5064    1.9436 O   0  0  0  0  0  0
    1.3737   -0.0095    0.1099 C   0  0  0  0  0  0
    2.2188    0.6941   -0.6533 C   0  0  0  0  0  0
    3.5199    0.5398   -0.3548 O   0  0  0  0  0  0
    4.5541   -2.2307    1.2632 H   0  0  0  0  0  0
    5.4465   -1.2626    0.0992 H   0  0  0  0  0  0
    4.0078   -2.1320   -0.4118 H   0  0  0  0  0  0
    4.0305    0.2077    1.6140 H   0  0  0  0  0  0
    2.0336    1.3717   -1.4742 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 46  1  0  0  0
 37 42  1  0  0  0
 38 39  2  0  0  0
 38 40  1  0  0  0
 40 41  2  0  0  0
 41 42  1  0  0  0
 41 47  1  0  0  0
M  END
> <s_m_entry_id>
7316

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34112.3185112744

> <r_psp_Prime_Solv_GB>
-5187.70254804469

> <r_psp_Prime_Coulomb>
-26456.0867958728

> <r_psp_Prime_vdW>
-4061.57982112339

> <r_psp_Prime_Covalent>
4412.94062977813

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.51423139345

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.123210630653

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.911855367919

> <r_psp_Prime_Bond_SGB>
49979.399642247

> <r_psp_Prime_Angle_Covalent>
2222.65452948226

> <r_psp_Prime_Angle_SGB>
-21649.4526275412

> <r_psp_Prime_Torsion_Covalent>
1723.37424492794

> <r_psp_Prime_NB14_LJ>
4237.51673655709

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25605.3743310427

> <r_psp_Prime_NB14_SGB>
-15638.197528201

> <r_psp_Prime_NBShort_LJ>
-7884.19223639895

> <r_psp_Prime_NBShort_Lipo>
-2173.51423139345

> <r_psp_Prime_NBShort_Elec>
-53080.5220314738

> <r_psp_Prime_NBShort_SGB>
18031.6603998747

> <r_psp_Prime_NBLong_LJ>
-414.90432128152

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.06090455837

> <r_psp_Prime_NBLong_SGB>
-1163.22872426698

> <r_psp_Prime_Self_SGB>
-34747.8837101572

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
240

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKEMoPVtDSF1PMylDKD1PKVtDQEhdM1tDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0061

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0061

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
28.914818

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,265081377-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
758

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-9.16473743435614

> <r_i_glide_ligand_efficiency>
-0.366589497374246

> <r_i_glide_ligand_efficiency_sa>
-1.07191419181471

> <r_i_glide_ligand_efficiency_ln>
-2.17231741696082

> <r_i_glide_gscore>
-9.16473743435614

> <r_i_glide_evdw>
-45.0197830200195

> <r_i_glide_ecoul>
-1.64298903942108

> <r_i_glide_energy>
-46.6627720594406

> <r_i_glide_einternal>
4.93240213394165

> <r_i_glide_emodel>
-68.7950502318125

> <i_i_glide_confnum>
10

> <i_i_glide_posenum>
131

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
265081377

> <s_rge_R1_s_m_title>
265081377

> <s_rge_R1_s_m_entry_id>
16544

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.307

> <s_rge_R1_s_m_smiles>
[*]c1c(O)c(C)oc1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
222

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
307

> <r_rge_R1_r_sd_MW>
98.0999

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
33.37

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.5844

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1c(O)cco1

> <i_rge_R1_i_sd_canvasUID>
252

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1c(O)cco1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
8eb1ad1a950152a1d81e626a0cb0991437048df84df1207c24912bbb

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-42.8125634798198

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.62547595349679

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.11244967747098

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0256055474725372

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.7392285492615

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.8647397448794

> <r_psp_MMGBSA_dG_Bind_vdW>
-49.3994428518458

> <r_psp_Lig_Strain_Energy>
5.38791208674522

> <r_psp_Lig_Strain_Coulomb>
2.57535720320268

> <r_psp_Lig_Strain_Covalent>
3.11265054558375

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.000711642386034272

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.907267276115135

> <r_psp_Lig_Strain_vdW>
0.606459971687832

> <r_psp_Ligand_Energy>
25.7450929391817

> <r_psp_Ligand_Coulomb>
6.45449402367397

> <r_psp_Ligand_Covalent>
19.4216542792474

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.25037050671045

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.0155074269798

> <r_psp_Ligand_vdW>
11.1348225699506

> <r_psp_Complex_Energy>
-34112.3185112744

> <r_psp_Complex_Coulomb>
-26456.0867958728

> <r_psp_Complex_Covalent>
4412.94062977813

> <r_psp_Complex_Hbond>
-550.123210630653

> <r_psp_Complex_Lipo>
-2173.51423139345

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.70254804469

> <r_psp_Complex_vdW>
-4061.57982112339

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.2004755665112

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.20083315674128

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0256055474723098

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.7399401916427

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
29.7720070209962

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.0059028235382

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.71250253919279

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.56875380878919

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.1478605337139

> <r_i_glide_lipo>
-4.67187187589207

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.6560067106855

> <r_i_glide_erotb>
0.66057865913557

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
190

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   338.405

> <r_qp_dipole>
     6.918

> <r_qp_SASA>
   630.662

> <r_qp_FOSA>
   347.773

> <r_qp_FISA>
    81.710

> <r_qp_PISA>
   201.179

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1103.201

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     6.200

> <r_qp_dip^2/V>
   0.0433835

> <r_qp_ACxDN^.5/SA>
   0.0139030

> <r_qp_glob>
   0.8187251

> <r_qp_QPpolrz>
    38.633

> <r_qp_QPlogPC16>
    10.893

> <r_qp_QPlogPoct>
    19.278

> <r_qp_QPlogPw>
    11.756

> <r_qp_QPlogPo/w>
     3.160

> <r_qp_QPlogS>
    -5.183

> <r_qp_CIQPlogS>
    -4.353

> <r_qp_QPlogHERG>
    -5.425

> <r_qp_QPPCaco>
  1663.569

> <r_qp_QPlogBB>
    -0.370

> <r_qp_QPPMDCK>
   857.569

> <r_qp_QPlogKp>
    -2.125

> <r_qp_IP(eV)>
     8.245

> <r_qp_EA(eV)>
     0.480

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.311

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    82.827

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
7

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0166667604046455

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,265081377
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.5117    1.6842    0.1275 C   0  0  0  0  0  0
   -2.4124    0.8186    0.0974 C   0  0  0  0  0  0
   -1.0686    1.2848    0.0682 C   0  0  0  0  0  0
   -0.8451    2.6732    0.0706 C   0  0  0  0  0  0
   -1.9363    3.5396    0.0998 C   0  0  0  0  0  0
   -3.2397    3.0521    0.1277 C   0  0  0  0  0  0
   -0.2025    0.1322    0.0423 C   0  0  0  0  0  0
   -1.0363   -0.9949    0.0537 C   0  0  0  0  0  0
   -2.3439   -0.5532    0.0889 N   0  0  0  0  0  0
   -0.6658   -2.3996    0.0379 C   0  0  0  0  0  0
   -1.6974   -3.2686    0.0151 N   0  0  0  0  0  0
    0.5137   -2.7546    0.0312 O   0  0  0  0  0  0
   -1.5873   -4.7290    0.0141 C   0  0  0  0  0  0
   -1.0914   -5.3464    1.3493 C   0  0  0  0  0  0
   -1.0436   -6.8871    1.3399 C   0  0  0  0  0  0
   -2.3664   -7.5096    0.8654 C   0  0  0  0  0  0
   -2.7726   -6.9671   -0.5140 C   0  0  0  0  0  0
   -2.8551   -5.4281   -0.5341 C   0  0  0  0  0  0
   -4.5281    1.3193    0.1492 H   0  0  0  0  0  0
    0.1587    3.0707    0.0464 H   0  0  0  0  0  0
   -1.7684    4.6066    0.1005 H   0  0  0  0  0  0
   -4.0618    3.7526    0.1499 H   0  0  0  0  0  0
   -3.1231   -1.1946    0.1035 H   0  0  0  0  0  0
   -2.6333   -2.9007    0.0977 H   0  0  0  0  0  0
   -0.8132   -4.9768   -0.7172 H   0  0  0  0  0  0
   -0.1022   -4.9627    1.6031 H   0  0  0  0  0  0
   -1.7644   -5.0372    2.1505 H   0  0  0  0  0  0
   -0.2348   -7.2179    0.6866 H   0  0  0  0  0  0
   -0.7970   -7.2558    2.3364 H   0  0  0  0  0  0
   -2.2733   -8.5956    0.8255 H   0  0  0  0  0  0
   -3.1535   -7.2967    1.5905 H   0  0  0  0  0  0
   -2.0494   -7.2993   -1.2604 H   0  0  0  0  0  0
   -3.7313   -7.3930   -0.8124 H   0  0  0  0  0  0
   -3.7114   -5.1330    0.0747 H   0  0  0  0  0  0
   -3.0596   -5.0926   -1.5521 H   0  0  0  0  0  0
    1.3185    0.1955   -0.0007 C   0  0  0  0  0  0
    1.8952   -0.0990   -1.4073 C   0  0  1  0  0  0
    1.8274    1.1310   -2.3189 C   0  0  0  0  0  0
    0.8538    1.7816   -2.6941 O   0  0  0  0  0  0
    3.1966    1.4030   -2.6651 C   0  0  0  0  0  0
    3.9483    0.4926   -2.0365 C   0  0  0  0  0  0
    3.2761   -0.3946   -1.2844 O   0  0  0  0  0  0
    1.6870    1.1507    0.3777 H   0  0  0  0  0  0
    1.7248   -0.5369    0.6975 H   0  0  0  0  0  0
    1.3902   -0.9470   -1.8715 H   0  0  0  0  0  0
    3.5037    2.2115   -3.3117 H   0  0  0  0  0  0
    5.0190    0.3498   -2.0273 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 45  1  0  0  0
 37 42  1  0  0  0
 38 39  2  0  0  0
 38 40  1  0  0  0
 40 41  2  0  0  0
 40 46  1  0  0  0
 41 42  1  0  0  0
 41 47  1  0  0  0
M  END
> <s_m_entry_id>
7329

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34126.5374880383

> <r_psp_Prime_Solv_GB>
-5193.58045712647

> <r_psp_Prime_Coulomb>
-26463.8584064057

> <r_psp_Prime_vdW>
-4058.93941054093

> <r_psp_Prime_Covalent>
4410.16392283466

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.95146024878

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.119142563578

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.889387242634

> <r_psp_Prime_Bond_SGB>
49983.2084719806

> <r_psp_Prime_Angle_Covalent>
2223.68936653148

> <r_psp_Prime_Angle_SGB>
-21655.0066238127

> <r_psp_Prime_Torsion_Covalent>
1718.58516906054

> <r_psp_Prime_NB14_LJ>
4237.7900084834

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25586.9261863781

> <r_psp_Prime_NB14_SGB>
-15632.1537828322

> <r_psp_Prime_NBShort_LJ>
-7881.89026487919

> <r_psp_Prime_NBShort_Lipo>
-2173.95146024878

> <r_psp_Prime_NBShort_Elec>
-53068.3265166422

> <r_psp_Prime_NBShort_SGB>
18027.3193120282

> <r_psp_Prime_NBLong_LJ>
-414.839154145145

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.5419238584

> <r_psp_Prime_NBLong_SGB>
-1166.85314089351

> <r_psp_Prime_Self_SGB>
-34750.0946935969

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
253

> <i_lp_mmshare_version>
53156

> <s_epik_input>
TzFbQ0hdPVtDSF1DKD1PKVtDQEBIXTFbQ0gyXWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0244

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0244

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
24.84632

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,265081377-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
756

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.28093495256424

> <r_i_glide_ligand_efficiency>
-0.33123739810257

> <r_i_glide_ligand_efficiency_sa>
-0.968544026572183

> <r_i_glide_ligand_efficiency_ln>
-1.962829743353

> <r_i_glide_gscore>
-8.28093495256424

> <r_i_glide_evdw>
-41.903392791748

> <r_i_glide_ecoul>
-1.08681440353394

> <r_i_glide_energy>
-42.990207195282

> <r_i_glide_einternal>
4.02915382385254

> <r_i_glide_emodel>
-60.9975280347501

> <i_i_glide_confnum>
63

> <i_i_glide_posenum>
183

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
265081377

> <s_rge_R1_s_m_title>
265081377

> <s_rge_R1_s_m_entry_id>
16542

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.307

> <s_rge_R1_s_m_smiles>
[*]Cc1c(O)cco1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
222

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
307

> <r_rge_R1_r_sd_MW>
98.0999

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
33.37

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.5844

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1c(O)cco1

> <i_rge_R1_i_sd_canvasUID>
252

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1c(O)cco1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
b74f4bf4e9de471630066ce4ae1d2e05ddb35857ff4ac6650b67ab41

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-44.0411465612196

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.23958932113237

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.29232353423959

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0215374803974555

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.81798936514

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
24.7628499193388

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.0172038480423

> <r_psp_Lig_Strain_Energy>
7.99343196432861

> <r_psp_Lig_Strain_Coulomb>
-0.0526152775555744

> <r_psp_Lig_Strain_Covalent>
4.29252440235275

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.104779137478475

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.324908659181489

> <r_psp_Lig_Strain_vdW>
3.97365236123452

> <r_psp_Ligand_Energy>
12.7546992566936

> <r_psp_Ligand_Coulomb>
1.29699685846568

> <r_psp_Ligand_Covalent>
15.4650734790086

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.6088385461587

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.7915266832233

> <r_psp_Ligand_vdW>
9.3929941486012

> <r_psp_Complex_Energy>
-34126.5374880383

> <r_psp_Complex_Coulomb>
-26463.8584064057

> <r_psp_Complex_Covalent>
4410.16392283466

> <r_psp_Complex_Hbond>
-550.119142563578

> <r_psp_Complex_Lipo>
-2173.95146024878

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5193.58045712647

> <r_psp_Complex_vdW>
-4058.93941054093

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-52.0345785254976

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.18697404361592

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0215374803972281

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.9227685026131

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
25.087758578522

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.9908562092814

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.76164586244879

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.64246879367318

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.4390715416696

> <r_i_glide_lipo>
-4.62384419966708

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.22462227669913

> <r_i_glide_erotb>
0.825723323919463

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1430

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   338.405

> <r_qp_dipole>
     4.662

> <r_qp_SASA>
   622.145

> <r_qp_FOSA>
   276.579

> <r_qp_FISA>
    81.189

> <r_qp_PISA>
   264.377

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1095.652

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     6.200

> <r_qp_dip^2/V>
   0.0198407

> <r_qp_ACxDN^.5/SA>
   0.0140934

> <r_qp_glob>
   0.8261428

> <r_qp_QPpolrz>
    37.650

> <r_qp_QPlogPC16>
    11.267

> <r_qp_QPlogPoct>
    18.670

> <r_qp_QPlogPw>
    11.721

> <r_qp_QPlogPo/w>
     3.197

> <r_qp_QPlogS>
    -4.715

> <r_qp_CIQPlogS>
    -4.353

> <r_qp_QPlogHERG>
    -5.606

> <r_qp_QPPCaco>
  1682.600

> <r_qp_QPlogBB>
    -0.471

> <r_qp_QPPMDCK>
   868.178

> <r_qp_QPlogKp>
    -1.700

> <r_qp_IP(eV)>
     8.380

> <r_qp_EA(eV)>
     0.432

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.212

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    84.739

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
7

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.130038368575218

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,266611315
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
   -3.2571    1.6448   -0.0444 C   0  0  0  0  0  0
   -2.1989    0.7293   -0.0515 C   0  0  0  0  0  0
   -0.8367    1.1301    0.0308 C   0  0  0  0  0  0
   -0.5502    2.5034    0.1246 C   0  0  0  0  0  0
   -1.6005    3.4195    0.1350 C   0  0  0  0  0  0
   -2.9238    2.9958    0.0517 C   0  0  0  0  0  0
   -0.0232   -0.0589   -0.0061 C   0  0  0  0  0  0
   -0.9065   -1.1462   -0.0851 C   0  0  0  0  0  0
   -2.1911   -0.6417   -0.1301 N   0  0  0  0  0  0
   -0.6088   -2.5668   -0.1499 C   0  0  0  0  0  0
   -1.6780   -3.3833   -0.0431 N   0  0  0  0  0  0
    0.5436   -2.9819   -0.2740 O   0  0  0  0  0  0
   -1.6481   -4.8472   -0.0804 C   0  0  0  0  0  0
   -2.9173   -5.4918    0.5280 C   0  0  0  0  0  0
   -2.9154   -7.0325    0.4795 C   0  0  0  0  0  0
   -2.6120   -7.5701   -0.9281 C   0  0  0  0  0  0
   -1.2871   -7.0052   -1.4647 C   0  0  0  0  0  0
   -1.2606   -5.4639   -1.4515 C   0  0  0  0  0  0
   -4.2881    1.3290   -0.1074 H   0  0  0  0  0  0
    0.4702    2.8509    0.1902 H   0  0  0  0  0  0
   -1.3848    4.4754    0.2089 H   0  0  0  0  0  0
   -3.7132    3.7332    0.0624 H   0  0  0  0  0  0
   -2.9975   -1.2444   -0.2021 H   0  0  0  0  0  0
   -2.5958   -2.9656   -0.0139 H   0  0  0  0  0  0
   -0.8464   -5.1469    0.5999 H   0  0  0  0  0  0
   -3.0483   -5.1644    1.5606 H   0  0  0  0  0  0
   -3.7898   -5.1435   -0.0274 H   0  0  0  0  0  0
   -2.1710   -7.4146    1.1799 H   0  0  0  0  0  0
   -3.8775   -7.4150    0.8227 H   0  0  0  0  0  0
   -2.5711   -8.6597   -0.9092 H   0  0  0  0  0  0
   -3.4253   -7.3059   -1.6058 H   0  0  0  0  0  0
   -0.4620   -7.3845   -0.8597 H   0  0  0  0  0  0
   -1.1111   -7.3704   -2.4772 H   0  0  0  0  0  0
   -1.9629   -5.1093   -2.2075 H   0  0  0  0  0  0
   -0.2704   -5.1249   -1.7587 H   0  0  0  0  0  0
    1.4976   -0.0490    0.0595 C   0  0  0  0  0  0
    1.9808    0.0852    1.4270 N   0  0  0  0  0  0
    1.9122   -0.9630    2.2630 N   0  0  0  0  0  0
    2.4207   -0.5408    3.3992 C   0  0  0  0  0  0
    2.4909   -1.3684    4.4800 N   0  0  0  0  0  0
    2.8403    0.7924    3.3052 C   0  0  0  0  0  0
    2.5513    1.1851    2.0124 C   0  0  0  0  0  0
    2.1596   -2.3210    4.4334 H   0  0  0  0  0  0
    1.9509   -0.9432   -0.3669 H   0  0  0  0  0  0
    1.9076    0.7734   -0.5285 H   0  0  0  0  0  0
    2.8473   -1.0511    5.3695 H   0  0  0  0  0  0
    3.2954    1.3893    4.0815 H   0  0  0  0  0  0
    2.6883    2.1107    1.4730 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 42  1  0  0  0
 38 39  2  0  0  0
 39 41  1  0  0  0
 39 40  1  0  0  0
 40 46  1  0  0  0
 40 43  1  0  0  0
 41 42  2  0  0  0
 41 47  1  0  0  0
 42 48  1  0  0  0
M  END
> <s_m_entry_id>
7369

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34171.5605983402

> <r_psp_Prime_Solv_GB>
-5188.57531538736

> <r_psp_Prime_Coulomb>
-26526.1746857378

> <r_psp_Prime_vdW>
-4062.06056018319

> <r_psp_Prime_Covalent>
4423.90577401562

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2171.26549919765

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-551.137777862282

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.537581250817

> <r_psp_Prime_Bond_SGB>
49998.0411362009

> <r_psp_Prime_Angle_Covalent>
2228.5593514402

> <r_psp_Prime_Angle_SGB>
-21677.7670852352

> <r_psp_Prime_Torsion_Covalent>
1727.8088413246

> <r_psp_Prime_NB14_LJ>
4237.37958587189

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25520.8043126968

> <r_psp_Prime_NB14_SGB>
-15609.7834343419

> <r_psp_Prime_NBShort_LJ>
-7884.4506371604

> <r_psp_Prime_NBShort_Lipo>
-2171.26549919765

> <r_psp_Prime_NBShort_Elec>
-53065.7124368515

> <r_psp_Prime_NBShort_SGB>
18019.6099957437

> <r_psp_Prime_NBLong_LJ>
-414.989508894679

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.73343841687

> <r_psp_Prime_NBLong_SGB>
-1163.6599258683

> <r_psp_Prime_Self_SGB>
-34755.0160018866

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
293

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdYyhbTkgyXSlubjFbQ0gyXWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0022

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0022

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
28.733519

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,266611315-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
777

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.93816912516894

> <r_i_glide_ligand_efficiency>
-0.357526765006757

> <r_i_glide_ligand_efficiency_sa>
-1.04541460164394

> <r_i_glide_ligand_efficiency_ln>
-2.11861393797912

> <r_i_glide_gscore>
-8.93816912516894

> <r_i_glide_evdw>
-43.712532043457

> <r_i_glide_ecoul>
-3.4658534526825

> <r_i_glide_energy>
-47.1783854961395

> <r_i_glide_einternal>
8.49155044555664

> <r_i_glide_emodel>
-67.0324284868712

> <i_i_glide_confnum>
26

> <i_i_glide_posenum>
393

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
266611315

> <s_rge_R1_s_m_title>
266611315

> <s_rge_R1_s_m_entry_id>
16561

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.314

> <s_rge_R1_s_m_smiles>
[*]Cn([nH]1)cc/c1=N\[H]

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
228

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
314

> <r_rge_R1_r_sd_MW>
97.1185

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
44.57

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.2393

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cn([nH]1)cc/c1=N[H]

> <i_rge_R1_i_sd_canvasUID>
259

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cn([nH]1)cc/c1=N\[H]

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
933d8fdd2cd3db3bb50252ba422202f1c7a19d6c3d8ca5d4117e77fa

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-41.4457747781635

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-8.91405302784551

> <r_psp_MMGBSA_dG_Bind_Covalent>
8.20999112526715

> <r_psp_MMGBSA_dG_Bind_Hbond>
-1.04017277910089

> <r_psp_MMGBSA_dG_Bind_Lipo>
-19.6687341507836

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.2500379647399

> <r_psp_MMGBSA_dG_Bind_vdW>
-48.2828439103537

> <r_psp_Lig_Strain_Energy>
11.6117467340103

> <r_psp_Lig_Strain_Coulomb>
1.15012299551049

> <r_psp_Lig_Strain_Covalent>
8.21019199338004

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0824589515349832

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.28341029185862

> <r_psp_Lig_Strain_vdW>
3.61730098851336

> <r_psp_Ligand_Energy>
-34.8637828282438

> <r_psp_Ligand_Coulomb>
-58.3448187669472

> <r_psp_Ligand_Covalent>
25.2892570689408

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.07213270938422

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.2735729895054

> <r_psp_Ligand_vdW>
9.53748456865223

> <r_psp_Complex_Energy>
-34171.5605983402

> <r_psp_Complex_Coulomb>
-26526.1746857378

> <r_psp_Complex_Covalent>
4423.90577401562

> <r_psp_Complex_Hbond>
-551.137777862282

> <r_psp_Complex_Lipo>
-2171.26549919765

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.57531538736

> <r_psp_Complex_vdW>
-4062.06056018319

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-53.0575215121207

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-10.0641760233957

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-1.04017277910066

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-19.5862751992436

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
29.5334482566004

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-51.9001448988715

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.65783099112654

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.48674648668981

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.8238906520692

> <r_i_glide_lipo>
-4.55183718150028

> <r_i_glide_hbond>
-0.346286166483712

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.09971790020455

> <r_i_glide_erotb>
0.829983238167626

> <r_i_glide_esite>
-0.0648064950727961

> <i_psp_ExecuteFunction_Internal_Entry_Index>
377

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   337.424

> <r_qp_dipole>
     6.171

> <r_qp_SASA>
   643.206

> <r_qp_FOSA>
   271.995

> <r_qp_FISA>
   120.880

> <r_qp_PISA>
   250.331

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1117.793

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0340702

> <r_qp_ACxDN^.5/SA>
   0.0139924

> <r_qp_glob>
   0.8098217

> <r_qp_QPpolrz>
    37.760

> <r_qp_QPlogPC16>
    12.110

> <r_qp_QPlogPoct>
    20.978

> <r_qp_QPlogPw>
    12.980

> <r_qp_QPlogPo/w>
     3.274

> <r_qp_QPlogS>
    -5.028

> <r_qp_CIQPlogS>
    -4.792

> <r_qp_QPlogHERG>
    -5.803

> <r_qp_QPPCaco>
   707.291

> <r_qp_QPlogBB>
    -0.967

> <r_qp_QPPMDCK>
   340.238

> <r_qp_QPlogKp>
    -2.385

> <r_qp_IP(eV)>
     7.654

> <r_qp_EA(eV)>
     0.515

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.314

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    90.847

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0130233847965433

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,266611315
                    3D
 Structure written by MMmdl.
 49 52  0  0  1  0            999 V2000
   -3.2458   -1.7541    0.6408 C   0  0  0  0  0  0
   -2.2070   -0.8353    0.4531 C   0  0  0  0  0  0
   -0.8544   -1.2442    0.2787 C   0  0  0  0  0  0
   -0.5515   -2.6156    0.2965 C   0  0  0  0  0  0
   -1.5853   -3.5311    0.4852 C   0  0  0  0  0  0
   -2.9011   -3.1064    0.6526 C   0  0  0  0  0  0
   -0.0929   -0.0412    0.1152 C   0  0  0  0  0  0
   -0.9477    1.0594    0.1932 C   0  0  0  0  0  0
   -2.2153    0.5443    0.3918 N   0  0  0  0  0  0
   -0.6473    2.4732    0.0676 C   0  0  0  0  0  0
   -1.6869    3.3042    0.2858 N   0  0  0  0  0  0
    0.4892    2.8626   -0.2058 O   0  0  0  0  0  0
   -1.6445    4.7663    0.2082 C   0  0  0  0  0  0
   -1.4228    5.3421   -1.2165 C   0  0  0  0  0  0
   -1.4324    6.8824   -1.2694 C   0  0  0  0  0  0
   -2.6708    7.4831   -0.5856 C   0  0  0  0  0  0
   -2.8050    6.9841    0.8620 C   0  0  0  0  0  0
   -2.8216    5.4452    0.9498 C   0  0  0  0  0  0
   -4.2713   -1.4408    0.7720 H   0  0  0  0  0  0
    0.4642   -2.9598    0.1680 H   0  0  0  0  0  0
   -1.3631   -4.5883    0.5021 H   0  0  0  0  0  0
   -3.6762   -3.8454    0.7957 H   0  0  0  0  0  0
   -3.0238    1.1429    0.4759 H   0  0  0  0  0  0
   -2.6011    2.9013    0.4260 H   0  0  0  0  0  0
   -0.7626    5.0718    0.7774 H   0  0  0  0  0  0
   -0.4820    4.9809   -1.6336 H   0  0  0  0  0  0
   -2.2171    4.9786   -1.8705 H   0  0  0  0  0  0
   -0.5322    7.2643   -0.7853 H   0  0  0  0  0  0
   -1.3825    7.2172   -2.3062 H   0  0  0  0  0  0
   -2.6112    8.5721   -0.5996 H   0  0  0  0  0  0
   -3.5663    7.2188   -1.1500 H   0  0  0  0  0  0
   -1.9753    7.3707    1.4559 H   0  0  0  0  0  0
   -3.7123    7.3901    1.3111 H   0  0  0  0  0  0
   -3.7598    5.0974    0.5144 H   0  0  0  0  0  0
   -2.8303    5.1454    1.9987 H   0  0  0  0  0  0
    1.1918   -0.2120   -2.5625 C   0  0  0  0  0  0
    1.8968   -0.0886   -1.2936 N   0  3  0  0  0  0
    1.2731   -0.0132   -0.0891 N   0  0  0  0  0  0
    2.2570    0.1133    0.8899 C   0  0  0  0  0  0
    1.9457    0.2165    2.2191 N   0  0  0  0  0  0
    3.5058    0.1124    0.2708 C   0  0  0  0  0  0
    3.2585   -0.0121   -1.0899 C   0  0  0  0  0  0
    1.9064   -0.2768   -3.3839 H   0  0  0  0  0  0
    0.5560    0.6620   -2.7099 H   0  0  0  0  0  0
    0.5772   -1.1131   -2.5521 H   0  0  0  0  0  0
    2.6601    0.3172    2.9258 H   0  0  0  0  0  0
    4.4698    0.1961    0.7508 H   0  0  0  0  0  0
    3.9364   -0.0500   -1.9305 H   0  0  0  0  0  0
    0.9878    0.2116    2.5391 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 42  2  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 39 40  1  0  0  0
 39 41  2  0  0  0
 40 46  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 41 47  1  0  0  0
 42 48  1  0  0  0
M  CHG  1  37   1
M  END
> <s_m_entry_id>
8067

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34117.3534514388

> <r_psp_Prime_Solv_GB>
-5419.50675267891

> <r_psp_Prime_Coulomb>
-26275.0593937993

> <r_psp_Prime_vdW>
-4034.3048437459

> <r_psp_Prime_Covalent>
4435.12720481668

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.37684636959

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-551.236161027318

> <r_psp_Prime_Packing>
-58.5887670741263

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.166852588978

> <r_psp_Prime_Bond_SGB>
49987.2147348873

> <r_psp_Prime_Angle_Covalent>
2228.99456495378

> <r_psp_Prime_Angle_SGB>
-21655.2617547077

> <r_psp_Prime_Torsion_Covalent>
1737.96578727392

> <r_psp_Prime_NB14_LJ>
4240.6247338755

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25654.5379165046

> <r_psp_Prime_NB14_SGB>
-15643.8516650496

> <r_psp_Prime_NBShort_LJ>
-7859.8851237485

> <r_psp_Prime_NBShort_Lipo>
-2173.37684636959

> <r_psp_Prime_NBShort_Elec>
-53072.589542023

> <r_psp_Prime_NBShort_SGB>
17966.6898962238

> <r_psp_Prime_NBLong_LJ>
-415.044453872894

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1142.99223171907

> <r_psp_Prime_NBLong_SGB>
-1324.50846986457

> <r_psp_Prime_Self_SGB>
-34749.7894941682

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
991

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1uKFtuK10zW0NIM10pYyhbTkgyXSlbY0hdW2NIXTMpYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0001

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0001

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
37.598784

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,266611315-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
778

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-7.44847978622144

> <r_i_glide_ligand_efficiency>
-0.297939191448858

> <r_i_glide_ligand_efficiency_sa>
-0.871179479770519

> <r_i_glide_ligand_efficiency_ln>
-1.7655129222615

> <r_i_glide_gscore>
-7.44847978622144

> <r_i_glide_evdw>
-13.4384250640869

> <r_i_glide_ecoul>
-2.88501119613647

> <r_i_glide_energy>
-16.3234362602234

> <r_i_glide_einternal>
5.94066095352173

> <r_i_glide_emodel>
-26.1718014968813

> <i_i_glide_confnum>
18

> <i_i_glide_posenum>
240

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
266611315

> <s_rge_R1_s_m_title>
266611315

> <s_rge_R1_s_m_entry_id>
16562

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.314

> <s_rge_R1_s_m_smiles>
[*]n1n(C)cc/c1=N\[H]

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
228

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
314

> <r_rge_R1_r_sd_MW>
97.1185

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
44.57

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.2393

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cn([nH]1)cc/c1=N[H]

> <i_rge_R1_i_sd_canvasUID>
259

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cn([nH]1)cc/c1=N\[H]

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
a48715684cd496dbf90be697121549877126218e0ad544a3e9bb8ac6

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-43.2476201601166

> <r_psp_MMGBSA_dG_Bind_Coulomb>
152.497146780112

> <r_psp_MMGBSA_dG_Bind_Covalent>
18.8513535260627

> <r_psp_MMGBSA_dG_Bind_Hbond>
-1.13855594413701

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.4538474784008

> <r_psp_MMGBSA_dG_Bind_Packing>
-2.7441246469174

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-169.296796053784

> <r_psp_MMGBSA_dG_Bind_vdW>
-19.9627963429634

> <r_psp_Lig_Strain_Energy>
25.4813216455493

> <r_psp_Lig_Strain_Coulomb>
4.33641383019653

> <r_psp_Lig_Strain_Covalent>
18.8515543941775

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0692811098490007

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.0742901637777

> <r_psp_Lig_Strain_vdW>
3.43692469480191

> <r_psp_Ligand_Energy>
21.1452094551058

> <r_psp_Ligand_Coulomb>
31.3592733635819

> <r_psp_Ligand_Covalent>
25.8693254692085

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.39836655370631

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-43.6581762625362

> <r_psp_Ligand_vdW>
8.97315343855793

> <r_psp_Complex_Energy>
-34117.3534514388

> <r_psp_Complex_Coulomb>
-26275.0593937993

> <r_psp_Complex_Covalent>
4435.12720481668

> <r_psp_Complex_Hbond>
-551.236161027318

> <r_psp_Complex_Lipo>
-2173.37684636959

> <r_psp_Complex_Packing>
-58.5887670741263

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5419.50675267891

> <r_psp_Complex_vdW>
-4034.3048437459

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-68.7289418056171

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
148.160732949873

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-1.13855594413678

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.3845663685465

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-2.74412464691745

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-168.222505890004

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-23.3997210377702

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.72990480640467

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.594857209607

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.2509820045409

> <r_i_glide_lipo>
-4.40392779818628

> <r_i_glide_hbond>
-0.34441233454888

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.25595379905556

> <r_i_glide_erotb>
0.660487078194095

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2290

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,266611315
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
   -3.4310   -1.6577   -0.5142 C   0  0  0  0  0  0
   -2.3606   -0.7629   -0.4065 C   0  0  0  0  0  0
   -1.0072   -1.1921   -0.2816 C   0  0  0  0  0  0
   -0.7545   -2.5772   -0.2404 C   0  0  0  0  0  0
   -1.8178   -3.4713   -0.3467 C   0  0  0  0  0  0
   -3.1258   -3.0179   -0.4839 C   0  0  0  0  0  0
   -0.1893    0.0005   -0.2096 C   0  0  0  0  0  0
   -1.0550    1.0988   -0.2523 C   0  0  0  0  0  0
   -2.3398    0.6117   -0.3814 N   0  0  0  0  0  0
   -0.7338    2.5130   -0.1678 C   0  0  0  0  0  0
   -1.7742    3.3537   -0.3456 N   0  0  0  0  0  0
    0.4188    2.8969    0.0395 O   0  0  0  0  0  0
   -1.7106    4.8163   -0.2947 C   0  0  0  0  0  0
   -2.9047    5.4995   -1.0046 C   0  0  0  0  0  0
   -2.8631    7.0394   -0.9437 C   0  0  0  0  0  0
   -2.6689    7.5607    0.4893 C   0  0  0  0  0  0
   -1.4154    6.9524    1.1385 C   0  0  0  0  0  0
   -1.4306    5.4114    1.1113 C   0  0  0  0  0  0
   -4.4523   -1.3198   -0.6107 H   0  0  0  0  0  0
    0.2506   -2.9547   -0.1264 H   0  0  0  0  0  0
   -1.6236   -4.5335   -0.3205 H   0  0  0  0  0  0
   -3.9263   -3.7390   -0.5627 H   0  0  0  0  0  0
   -3.1389    1.2257   -0.4378 H   0  0  0  0  0  0
   -2.6980    2.9579   -0.4352 H   0  0  0  0  0  0
   -0.8457    5.1008   -0.8998 H   0  0  0  0  0  0
   -2.9550    5.1824   -2.0473 H   0  0  0  0  0  0
   -3.8312    5.1723   -0.5298 H   0  0  0  0  0  0
   -2.0498    7.4036   -1.5735 H   0  0  0  0  0  0
   -3.7802    7.4516   -1.3665 H   0  0  0  0  0  0
   -2.5931    8.6488    0.4817 H   0  0  0  0  0  0
   -3.5472    7.3196    1.0900 H   0  0  0  0  0  0
   -0.5277    7.3128    0.6163 H   0  0  0  0  0  0
   -1.3232    7.3032    2.1671 H   0  0  0  0  0  0
   -2.2068    5.0702    1.7980 H   0  0  0  0  0  0
   -0.4815    5.0416    1.5015 H   0  0  0  0  0  0
    2.8790   -3.0259   -3.3325 C   0  0  0  0  0  0
    2.9002   -2.1362   -2.1858 N   0  0  0  0  0  0
    1.7742   -1.5105   -1.8205 N   0  0  0  0  0  0
    2.0863   -0.7952   -0.7548 C   0  0  0  0  0  0
    1.1876    0.0079   -0.0896 N   0  0  0  0  0  0
    3.4466   -0.9439   -0.4470 C   0  0  0  0  0  0
    3.9596   -1.8267   -1.3771 C   0  0  0  0  0  0
    1.5854    0.7893    0.4119 H   0  0  0  0  0  0
    3.8751   -3.4351   -3.5059 H   0  0  0  0  0  0
    2.5608   -2.4731   -4.2173 H   0  0  0  0  0  0
    2.1836   -3.8449   -3.1443 H   0  0  0  0  0  0
    3.9839   -0.4688    0.3604 H   0  0  0  0  0  0
    4.9424   -2.2453   -1.5373 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 46  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 42  1  0  0  0
 38 39  2  0  0  0
 39 41  1  0  0  0
 39 40  1  0  0  0
 40 43  1  0  0  0
 41 42  2  0  0  0
 41 47  1  0  0  0
 42 48  1  0  0  0
M  END
> <s_m_entry_id>
7893

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34147.9560188263

> <r_psp_Prime_Solv_GB>
-5188.72229129009

> <r_psp_Prime_Coulomb>
-26501.8228197254

> <r_psp_Prime_vdW>
-4062.07834888806

> <r_psp_Prime_Covalent>
4423.80252039863

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2172.64372416331

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.238821170572

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.985825401741

> <r_psp_Prime_Bond_SGB>
49982.5785357389

> <r_psp_Prime_Angle_Covalent>
2228.77204379947

> <r_psp_Prime_Angle_SGB>
-21665.6003139611

> <r_psp_Prime_Torsion_Covalent>
1727.04465119741

> <r_psp_Prime_NB14_LJ>
4237.44894448797

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25522.7721246504

> <r_psp_Prime_NB14_SGB>
-15613.3184559667

> <r_psp_Prime_NBShort_LJ>
-7884.65588633308

> <r_psp_Prime_NBShort_Lipo>
-2172.64372416331

> <r_psp_Prime_NBShort_Elec>
-53041.4183816547

> <r_psp_Prime_NBShort_SGB>
18020.397496769

> <r_psp_Prime_NBLong_LJ>
-414.871407042947

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.82343727893

> <r_psp_Prime_NBLong_SGB>
-1164.78544123571

> <r_psp_Prime_Self_SGB>
-34747.9941126345

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
817

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtOSF1jKFtjSF1bY0hdMylubjNbQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0009

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0009

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
36.542957

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,266611315-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
779

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.36247915402651

> <r_i_glide_ligand_efficiency>
-0.33449916616106

> <r_i_glide_ligand_efficiency_sa>
-0.978081494222912

> <r_i_glide_ligand_efficiency_ln>
-1.98215816278209

> <r_i_glide_gscore>
-8.36247915402651

> <r_i_glide_evdw>
-44.0592460632324

> <r_i_glide_ecoul>
-0.956316471099854

> <r_i_glide_energy>
-45.0155625343323

> <r_i_glide_einternal>
10.3272590637207

> <r_i_glide_emodel>
-61.4274589710546

> <i_i_glide_confnum>
106

> <i_i_glide_posenum>
73

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
266611315

> <s_rge_R1_s_m_title>
266611315

> <s_rge_R1_s_m_entry_id>
16563

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.314

> <s_rge_R1_s_m_smiles>
[*]/N=c1\ccn(C)[nH]1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
228

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
314

> <r_rge_R1_r_sd_MW>
97.1185

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
44.57

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.2393

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cn([nH]1)cc/c1=N[H]

> <i_rge_R1_i_sd_canvasUID>
259

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cn([nH]1)cc/c1=N\[H]

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
b9051c00d9c78c363b454265c6d544595d0edb4f2c1eb07e4f25c79b

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-43.4738289614907

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.32517123824437

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.56150585354953

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.141216087391513

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.8845293417571

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
29.6139603314923

> <r_psp_MMGBSA_dG_Bind_vdW>
-51.2983784790413

> <r_psp_Lig_Strain_Energy>
5.64819024844644

> <r_psp_Lig_Strain_Coulomb>
-0.744351618784187

> <r_psp_Lig_Strain_Covalent>
4.56170672166177

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.00907818752564626

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.129122783919627

> <r_psp_Lig_Strain_vdW>
1.96903611701413

> <r_psp_Ligand_Energy>
-9.23114913104411

> <r_psp_Ligand_Coulomb>
-37.5818345441139

> <r_psp_Ligand_Covalent>
28.8344887236684

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.23456248407633

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.7844712589892

> <r_psp_Ligand_vdW>
12.5352304324669

> <r_psp_Complex_Energy>
-34147.9560188263

> <r_psp_Complex_Coulomb>
-26501.8228197254

> <r_psp_Complex_Covalent>
4423.80252039863

> <r_psp_Complex_Hbond>
-550.238821170572

> <r_psp_Complex_Lipo>
-2172.64372416331

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.72229129009

> <r_psp_Complex_vdW>
-4062.07834888806

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.1220192098917

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.58081961949938

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.141216087391285

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.8754511542265

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
29.7430831154134

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-53.26741459606

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.73895315845963

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.60842973768944

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.3046002693973

> <r_i_glide_lipo>
-4.6596501483031

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.17077619134974

> <r_i_glide_erotb>
0.829983238167626

> <r_i_glide_esite>
-0.0156262787146985

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1292

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   337.424

> <r_qp_dipole>
     2.819

> <r_qp_SASA>
   662.272

> <r_qp_FOSA>
   326.357

> <r_qp_FISA>
    74.503

> <r_qp_PISA>
   261.413

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1140.379

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0069694

> <r_qp_ACxDN^.5/SA>
   0.0074739

> <r_qp_glob>
   0.7970666

> <r_qp_QPpolrz>
    39.412

> <r_qp_QPlogPC16>
    11.635

> <r_qp_QPlogPoct>
    17.512

> <r_qp_QPlogPw>
     9.092

> <r_qp_QPlogPo/w>
     4.553

> <r_qp_QPlogS>
    -6.227

> <r_qp_CIQPlogS>
    -5.373

> <r_qp_QPlogHERG>
    -6.062

> <r_qp_QPPCaco>
  1947.118

> <r_qp_QPlogBB>
    -0.459

> <r_qp_QPPMDCK>
  1016.597

> <r_qp_QPlogKp>
    -1.588

> <r_qp_IP(eV)>
     7.363

> <r_qp_EA(eV)>
     0.226

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.777

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    74.266

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00516604779644197

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,266611315
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
   -3.3158    1.7346    0.3525 C   0  0  0  0  0  0
   -2.2610    0.8240    0.2240 C   0  0  0  0  0  0
   -0.8986    1.2325    0.1638 C   0  0  0  0  0  0
   -0.6088    2.6058    0.2506 C   0  0  0  0  0  0
   -1.6563    3.5157    0.3812 C   0  0  0  0  0  0
   -2.9794    3.0860    0.4293 C   0  0  0  0  0  0
   -0.0987    0.0427    0.0193 C   0  0  0  0  0  0
   -0.9768   -1.0484    0.0345 C   0  0  0  0  0  0
   -2.2595   -0.5481    0.1306 N   0  0  0  0  0  0
   -0.6867   -2.4596   -0.1281 C   0  0  0  0  0  0
   -1.6572   -3.2933    0.2992 N   0  0  0  0  0  0
    0.3811   -2.8467   -0.6049 O   0  0  0  0  0  0
   -1.6131   -4.7563    0.2461 C   0  0  0  0  0  0
   -2.6172   -5.4278    1.2144 C   0  0  0  0  0  0
   -2.5931   -6.9679    1.1611 C   0  0  0  0  0  0
   -2.7326   -7.5022   -0.2732 C   0  0  0  0  0  0
   -1.6558   -6.9077   -1.1952 C   0  0  0  0  0  0
   -1.6564   -5.3661   -1.1811 C   0  0  0  0  0  0
   -4.3466    1.4146    0.3942 H   0  0  0  0  0  0
    0.4116    2.9577    0.2188 H   0  0  0  0  0  0
   -1.4378    4.5716    0.4472 H   0  0  0  0  0  0
   -3.7661    3.8193    0.5312 H   0  0  0  0  0  0
   -3.0682   -1.1525    0.1288 H   0  0  0  0  0  0
   -2.5255   -2.8912    0.6194 H   0  0  0  0  0  0
   -0.6345   -5.0394    0.6427 H   0  0  0  0  0  0
   -2.4303   -5.1007    2.2385 H   0  0  0  0  0  0
   -3.6266   -5.1015    0.9578 H   0  0  0  0  0  0
   -1.6575   -7.3289    1.5913 H   0  0  0  0  0  0
   -3.3894   -7.3727    1.7868 H   0  0  0  0  0  0
   -2.6622   -8.5905   -0.2724 H   0  0  0  0  0  0
   -3.7232   -7.2597   -0.6610 H   0  0  0  0  0  0
   -0.6746   -7.2700   -0.8835 H   0  0  0  0  0  0
   -1.8007   -7.2680   -2.2143 H   0  0  0  0  0  0
   -2.5643   -5.0259   -1.6815 H   0  0  0  0  0  0
   -0.8160   -5.0076   -1.7767 H   0  0  0  0  0  0
    1.6487    1.5310   -2.1290 C   0  0  0  0  0  0
    2.1051    0.6679   -1.0482 N   0  0  0  0  0  0
    3.4256    0.4812   -0.9027 N   0  0  0  0  0  0
    3.5563   -0.3259    0.1236 C   0  0  0  0  0  0
    4.7873   -0.7387    0.5397 N   0  0  0  0  0  0
    2.3100   -0.6532    0.6641 C   0  0  0  0  0  0
    1.3584    0.0107   -0.0941 C   0  0  0  0  0  0
    5.6305   -0.4327    0.0761 H   0  0  0  0  0  0
    0.5984    1.3382   -2.3482 H   0  0  0  0  0  0
    2.2313    1.3384   -3.0312 H   0  0  0  0  0  0
    1.7719    2.5736   -1.8351 H   0  0  0  0  0  0
    4.8963   -1.3965    1.2979 H   0  0  0  0  0  0
    2.1224   -1.2958    1.5117 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 46  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 42  1  0  0  0
 38 39  2  0  0  0
 39 41  1  0  0  0
 39 40  1  0  0  0
 40 47  1  0  0  0
 40 43  1  0  0  0
 41 42  2  0  0  0
 41 48  1  0  0  0
M  END
> <s_m_entry_id>
7372

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34168.5104774915

> <r_psp_Prime_Solv_GB>
-5187.53175678046

> <r_psp_Prime_Coulomb>
-26523.8263874533

> <r_psp_Prime_vdW>
-4062.82138114414

> <r_psp_Prime_Covalent>
4422.22476404135

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2169.45079053289

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.852391634483

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.453621840524

> <r_psp_Prime_Bond_SGB>
50001.6354958691

> <r_psp_Prime_Angle_Covalent>
2224.4592983027

> <r_psp_Prime_Angle_SGB>
-21679.0985144725

> <r_psp_Prime_Torsion_Covalent>
1730.31184389812

> <r_psp_Prime_NB14_LJ>
4237.56164459956

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25503.0810832497

> <r_psp_Prime_NB14_SGB>
-15609.3964862738

> <r_psp_Prime_NBShort_LJ>
-7885.06576366976

> <r_psp_Prime_NBShort_Lipo>
-2169.45079053289

> <r_psp_Prime_NBShort_Elec>
-53045.264744005

> <r_psp_Prime_NBShort_SGB>
18020.9324258273

> <r_psp_Prime_NBLong_LJ>
-415.317262073935

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.35727330197

> <r_psp_Prime_NBLong_SGB>
-1163.4042726871

> <r_psp_Prime_Self_SGB>
-34758.2004050435

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
296

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11uMW5jKFtOSDJdKVtjSF1jMS1jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0027

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0027

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
32.227901

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,266611315-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
781

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.89340245039379

> <r_i_glide_ligand_efficiency>
-0.355736098015752

> <r_i_glide_ligand_efficiency_sa>
-1.04017865960462

> <r_i_glide_ligand_efficiency_ln>
-2.10800289450843

> <r_i_glide_gscore>
-8.89340245039379

> <r_i_glide_evdw>
-40.7465057373047

> <r_i_glide_ecoul>
-3.66369891166687

> <r_i_glide_energy>
-44.4102046489716

> <r_i_glide_einternal>
2.4703414440155

> <r_i_glide_emodel>
-63.826037883321

> <i_i_glide_confnum>
30

> <i_i_glide_posenum>
152

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
266611315

> <s_rge_R1_s_m_title>
266611315

> <s_rge_R1_s_m_entry_id>
16565

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.314

> <s_rge_R1_s_m_smiles>
[*]c1c/c(=N\[H])[nH]n1C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
228

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
314

> <r_rge_R1_r_sd_MW>
97.1185

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
44.57

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.2393

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cn([nH]1)cc/c1=N[H]

> <i_rge_R1_i_sd_canvasUID>
259

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cn([nH]1)cc/c1=N\[H]

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
09c0db3052e410f2e96758e99bad0921e947917506d600bf0befcfcb

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-43.8477508244468

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-8.76326117564531

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.31418886904066

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.754786551302345

> <r_psp_MMGBSA_dG_Bind_Lipo>
-17.884590066808

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
29.6064007307514

> <r_psp_MMGBSA_dG_Bind_vdW>
-49.3657026303963

> <r_psp_Lig_Strain_Energy>
4.43812252995872

> <r_psp_Lig_Strain_Coulomb>
0.771861683571352

> <r_psp_Lig_Strain_Covalent>
3.31438973715424

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0328624788600644

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.618549055504559

> <r_psp_Lig_Strain_vdW>
0.937557685877556

> <r_psp_Ligand_Energy>
-29.4116859332058

> <r_psp_Ligand_Coulomb>
-56.1473123346431

> <r_psp_Ligand_Covalent>
28.5040493509035

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.04156812859732

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.5863771486177

> <r_psp_Ligand_vdW>
9.85952232774888

> <r_psp_Complex_Energy>
-34168.5104774915

> <r_psp_Complex_Coulomb>
-26523.8263874533

> <r_psp_Complex_Covalent>
4422.22476404135

> <r_psp_Complex_Hbond>
-550.852391634483

> <r_psp_Complex_Lipo>
-2169.45079053289

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.53175678046

> <r_psp_Complex_vdW>
-4062.82138114414

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.2858733543544

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-9.53512285925899

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.754786551302118

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-17.9174525456629

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
30.2249497862576

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.3032603162783

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.75391003297787

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.63086504946681

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.3932309564519

> <r_i_glide_lipo>
-4.16316626058812

> <r_i_glide_hbond>
-0.32

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.4873426567245

> <r_i_glide_erotb>
0.6639865905341

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
442

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   337.424

> <r_qp_dipole>
     7.677

> <r_qp_SASA>
   647.219

> <r_qp_FOSA>
   309.970

> <r_qp_FISA>
   135.657

> <r_qp_PISA>
   201.592

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1118.181

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0527119

> <r_qp_ACxDN^.5/SA>
   0.0123606

> <r_qp_glob>
   0.8049866

> <r_qp_QPpolrz>
    38.594

> <r_qp_QPlogPC16>
    11.875

> <r_qp_QPlogPoct>
    21.298

> <r_qp_QPlogPw>
    12.708

> <r_qp_QPlogPo/w>
     3.288

> <r_qp_QPlogS>
    -5.528

> <r_qp_CIQPlogS>
    -4.951

> <r_qp_QPlogHERG>
    -5.649

> <r_qp_QPPCaco>
   512.234

> <r_qp_QPlogBB>
    -1.013

> <r_qp_QPPMDCK>
   240.060

> <r_qp_QPlogKp>
    -3.021

> <r_qp_IP(eV)>
     7.569

> <r_qp_EA(eV)>
     0.609

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.463

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    94.692

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    91.330

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000951359944854068

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,275047307
                    3D
 Structure written by MMmdl.
 45 48  0  0  1  0            999 V2000
   -3.4308    1.4291    0.0289 C   0  0  0  0  0  0
   -2.2864    0.6240    0.0112 C   0  0  0  0  0  0
   -0.9708    1.1692   -0.0126 C   0  0  0  0  0  0
   -0.8200    2.5660   -0.0093 C   0  0  0  0  0  0
   -1.9584    3.3698    0.0091 C   0  0  0  0  0  0
   -3.2333    2.8104    0.0265 C   0  0  0  0  0  0
   -0.0586    0.0570   -0.0377 C   0  0  0  0  0  0
   -0.8155   -1.1158    0.0022 C   0  0  0  0  0  0
   -2.1431   -0.7467    0.0139 N   0  0  0  0  0  0
   -0.4032   -2.5014   -0.0164 C   0  0  0  0  0  0
    0.9285   -2.6911    0.0343 N   0  0  0  0  0  0
   -1.2258   -3.4184   -0.0701 O   0  0  0  0  0  0
    1.6207   -3.9791   -0.0150 C   0  0  0  0  0  0
    1.5514   -4.7013   -1.3875 C   0  0  0  0  0  0
    2.3442   -6.0222   -1.4340 C   0  0  0  0  0  0
    3.7886   -5.8540   -0.9358 C   0  0  0  0  0  0
    3.8215   -5.2463    0.4757 C   0  0  0  0  0  0
    3.0601   -3.9085    0.5508 C   0  0  0  0  0  0
   -4.4260    1.0097    0.0456 H   0  0  0  0  0  0
    0.1626    3.0143   -0.0249 H   0  0  0  0  0  0
   -1.8501    4.4446    0.0094 H   0  0  0  0  0  0
   -4.0929    3.4645    0.0400 H   0  0  0  0  0  0
   -2.8835   -1.4335    0.0271 H   0  0  0  0  0  0
    1.5190   -1.8716    0.0082 H   0  0  0  0  0  0
    1.0930   -4.6365    0.6810 H   0  0  0  0  0  0
    0.5146   -4.8991   -1.6629 H   0  0  0  0  0  0
    1.9597   -4.0392   -2.1528 H   0  0  0  0  0  0
    1.8359   -6.7683   -0.8213 H   0  0  0  0  0  0
    2.3461   -6.4167   -2.4508 H   0  0  0  0  0  0
    4.2983   -6.8182   -0.9379 H   0  0  0  0  0  0
    4.3423   -5.2133   -1.6242 H   0  0  0  0  0  0
    3.3829   -5.9517    1.1834 H   0  0  0  0  0  0
    4.8551   -5.1028    0.7932 H   0  0  0  0  0  0
    3.6271   -3.1712   -0.0203 H   0  0  0  0  0  0
    3.0426   -3.5614    1.5850 H   0  0  0  0  0  0
    1.3104    0.1344   -0.0532 O   0  0  0  0  0  0
    1.9494    0.6936   -1.1308 C   0  0  0  0  0  0
    1.3998    1.1748   -2.3364 C   0  0  0  0  0  0
    2.4395    1.6351   -3.1300 C   0  0  0  0  0  0
    3.6069    1.4414   -2.4401 N   0  0  0  0  0  0
    3.3227    0.8695   -1.2271 C   0  0  0  0  0  0
    4.5304    1.6792   -2.7733 H   0  0  0  0  0  0
    0.3532    1.1833   -2.6028 H   0  0  0  0  0  0
    2.4519    2.0751   -4.1163 H   0  0  0  0  0  0
    4.1189    0.6353   -0.5362 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 41  2  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 43  1  0  0  0
 39 40  1  0  0  0
 39 44  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 41 45  1  0  0  0
M  END
> <s_m_entry_id>
7565

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34119.3988573613

> <r_psp_Prime_Solv_GB>
-5184.4566525763

> <r_psp_Prime_Coulomb>
-26481.7927901846

> <r_psp_Prime_vdW>
-4061.60988719138

> <r_psp_Prime_Covalent>
4426.45331770677

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2171.52446598914

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.215845139122

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.34360997551

> <r_psp_Prime_Bond_SGB>
49972.2639979555

> <r_psp_Prime_Angle_Covalent>
2224.57018664485

> <r_psp_Prime_Angle_SGB>
-21650.3794087754

> <r_psp_Prime_Torsion_Covalent>
1734.53952108641

> <r_psp_Prime_NB14_LJ>
4236.77069835311

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25549.2572551866

> <r_psp_Prime_NB14_SGB>
-15624.3565991104

> <r_psp_Prime_NBShort_LJ>
-7883.82738005193

> <r_psp_Prime_NBShort_Lipo>
-2171.52446598914

> <r_psp_Prime_NBShort_Elec>
-53048.5010071607

> <r_psp_Prime_NBShort_SGB>
18021.3253727783

> <r_psp_Prime_NBLong_LJ>
-414.553205492562

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.45096178958

> <r_psp_Prime_NBLong_SGB>
-1159.17556629512

> <r_psp_Prime_Self_SGB>
-34744.1344491292

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
489

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbbkhdW2NIXVtjSF1jMU9jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.516985

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,275047307-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1607

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.02998297804985

> <r_i_glide_ligand_efficiency>
-0.334582624085411

> <r_i_glide_ligand_efficiency_sa>
-0.965103290616634

> <r_i_glide_ligand_efficiency_ln>
-1.92194339855624

> <r_i_glide_gscore>
-8.02998297804985

> <r_i_glide_evdw>
-43.6648483276367

> <r_i_glide_ecoul>
-0.988203883171082

> <r_i_glide_energy>
-44.6530522108078

> <r_i_glide_einternal>
3.64798784255981

> <r_i_glide_emodel>
-60.4841451917625

> <i_i_glide_confnum>
32

> <i_i_glide_posenum>
323

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
275047307

> <s_rge_R1_s_m_title>
275047307

> <s_rge_R1_s_m_entry_id>
17317

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.684

> <s_rge_R1_s_m_smiles>
[*]Oc1cc[nH]c1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
553

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
684

> <r_rge_R1_r_sd_MW>
83.0886

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
36.02

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.0034

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Oc1cc[nH]c1

> <i_rge_R1_i_sd_canvasUID>
625

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Oc1cc[nH]c1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
6ee1abbb3647985a148c80f287aac92046c52202d15a9ab0c26e50ad

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-34.6220532515945

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-10.0984410532365

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.78521500053466

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.118240055941101

> <r_psp_MMGBSA_dG_Bind_Lipo>
-19.6580407531669

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
37.9124117614901

> <r_psp_MMGBSA_dG_Bind_vdW>
-49.4449581511794

> <r_psp_Lig_Strain_Energy>
7.19567635188241

> <r_psp_Lig_Strain_Coulomb>
0.29091449904694

> <r_psp_Lig_Strain_Covalent>
6.78541586864933

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.164048249007695

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.0570292771983674

> <r_psp_Lig_Strain_vdW>
-0.101731542019918

> <r_psp_Ligand_Energy>
10.4742366240889

> <r_psp_Ligand_Coulomb>
-12.7785351883226

> <r_psp_Ligand_Covalent>
29.2615768848241

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.34179289849706

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-15.8172839752042

> <r_psp_Ligand_vdW>
11.1502718012886

> <r_psp_Complex_Energy>
-34119.3988573613

> <r_psp_Complex_Coulomb>
-26481.7927901846

> <r_psp_Complex_Covalent>
4426.45331770677

> <r_psp_Complex_Hbond>
-550.215845139122

> <r_psp_Complex_Lipo>
-2171.52446598914

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5184.4566525763

> <r_psp_Complex_vdW>
-4061.60988719138

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-41.8177296034264

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-10.3893555523209

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.118240055940873

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-19.8220890021698

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
37.8553824842938

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.343226609164

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.44258555214977

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.16387832822465

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.28664604560903

> <r_i_glide_lipo>
-4.59888911333429

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.99430846314961

> <r_i_glide_erotb>
0.894687597291551

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1819

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   323.394

> <r_qp_dipole>
     6.195

> <r_qp_SASA>
   594.557

> <r_qp_FOSA>
   219.642

> <r_qp_FISA>
    94.724

> <r_qp_PISA>
   280.191

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1053.884

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0364123

> <r_qp_ACxDN^.5/SA>
   0.0101961

> <r_qp_glob>
   0.8423654

> <r_qp_QPpolrz>
    36.130

> <r_qp_QPlogPC16>
    11.326

> <r_qp_QPlogPoct>
    18.501

> <r_qp_QPlogPw>
    10.659

> <r_qp_QPlogPo/w>
     3.691

> <r_qp_QPlogS>
    -4.815

> <r_qp_CIQPlogS>
    -4.969

> <r_qp_QPlogHERG>
    -5.419

> <r_qp_QPPCaco>
  1252.090

> <r_qp_QPlogBB>
    -0.568

> <r_qp_QPPMDCK>
   630.786

> <r_qp_QPlogKp>
    -1.894

> <r_qp_IP(eV)>
     8.239

> <r_qp_EA(eV)>
     0.415

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.459

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    70.460

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.063225458215808

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,275047307
                    3D
 Structure written by MMmdl.
 45 48  0  0  1  0            999 V2000
   -3.2785   -1.6894   -0.1043 C   0  0  0  0  0  0
   -2.2261   -0.7703   -0.0263 C   0  0  0  0  0  0
   -0.8587   -1.1685    0.0122 C   0  0  0  0  0  0
   -0.5662   -2.5438   -0.0427 C   0  0  0  0  0  0
   -1.6113   -3.4620   -0.1227 C   0  0  0  0  0  0
   -2.9372   -3.0405   -0.1518 C   0  0  0  0  0  0
   -0.0649    0.0356    0.0883 C   0  0  0  0  0  0
   -0.9563    1.1191    0.0855 C   0  0  0  0  0  0
   -2.2349    0.6033    0.0314 N   0  0  0  0  0  0
   -0.6930    2.5351    0.2417 C   0  0  0  0  0  0
   -1.6365    3.3460   -0.2785 N   0  0  0  0  0  0
    0.3273    2.9442    0.7974 O   0  0  0  0  0  0
   -1.6188    4.8099   -0.2468 C   0  0  0  0  0  0
   -2.5337    5.4482   -1.3200 C   0  0  0  0  0  0
   -2.5498    6.9891   -1.2861 C   0  0  0  0  0  0
   -2.8370    7.5379    0.1207 C   0  0  0  0  0  0
   -1.8404    6.9798    1.1491 C   0  0  0  0  0  0
   -1.8119    5.4386    1.1595 C   0  0  0  0  0  0
   -4.3118   -1.3760   -0.1301 H   0  0  0  0  0  0
    0.4548   -2.8942   -0.0303 H   0  0  0  0  0  0
   -1.3888   -4.5181   -0.1656 H   0  0  0  0  0  0
   -3.7220   -3.7802   -0.2154 H   0  0  0  0  0  0
   -3.0496    1.1994    0.0465 H   0  0  0  0  0  0
   -2.4688    2.9246   -0.6636 H   0  0  0  0  0  0
   -0.6108    5.1057   -0.5495 H   0  0  0  0  0  0
   -2.2370    5.1135   -2.3151 H   0  0  0  0  0  0
   -3.5563    5.1020   -1.1618 H   0  0  0  0  0  0
   -1.5866    7.3678   -1.6318 H   0  0  0  0  0  0
   -3.2929    7.3666   -1.9896 H   0  0  0  0  0  0
   -2.7910    8.6276    0.1116 H   0  0  0  0  0  0
   -3.8545    7.2774    0.4163 H   0  0  0  0  0  0
   -0.8416    7.3568    0.9239 H   0  0  0  0  0  0
   -2.0863    7.3525    2.1441 H   0  0  0  0  0  0
   -2.7585    5.0884    1.5742 H   0  0  0  0  0  0
   -1.0275    5.1038    1.8396 H   0  0  0  0  0  0
    1.9753   -1.6856    1.8256 O   0  0  0  0  0  0
    2.1961   -0.7104    0.9043 C   0  0  0  0  0  0
    1.3971    0.0624    0.1597 C   0  0  0  0  0  0
    2.2950    0.8826   -0.6050 C   0  0  0  0  0  0
    3.5321    0.6889   -0.3729 N   0  0  0  0  0  0
    3.6136   -0.3422    0.6158 C   0  0  0  0  0  0
    1.9622    1.6183   -1.3316 H   0  0  0  0  0  0
    4.1355    0.0451    1.4925 H   0  0  0  0  0  0
    4.1895   -1.1768    0.2121 H   0  0  0  0  0  0
    2.8157   -1.9985    2.1679 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 45  1  0  0  0
 37 38  2  0  0  0
 37 41  1  0  0  0
 38 39  1  0  0  0
 39 42  1  0  0  0
 39 40  2  0  0  0
 40 41  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
M  END
> <s_m_entry_id>
7276

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34129.1029159654

> <r_psp_Prime_Solv_GB>
-5189.3370951177

> <r_psp_Prime_Coulomb>
-26472.7743959966

> <r_psp_Prime_vdW>
-4057.97922086578

> <r_psp_Prime_Covalent>
4409.23738986643

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2171.87916290131

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.117896962922

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.812884587633

> <r_psp_Prime_Bond_SGB>
49983.866114321

> <r_psp_Prime_Angle_Covalent>
2222.7498017987

> <r_psp_Prime_Angle_SGB>
-21654.9448556887

> <r_psp_Prime_Torsion_Covalent>
1718.6747034801

> <r_psp_Prime_NB14_LJ>
4236.74982144096

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25572.9378078914

> <r_psp_Prime_NB14_SGB>
-15629.350246646

> <r_psp_Prime_NBShort_LJ>
-7880.00570496165

> <r_psp_Prime_NBShort_Lipo>
-2171.87916290131

> <r_psp_Prime_NBShort_Elec>
-53063.6796077002

> <r_psp_Prime_NBShort_SGB>
18027.7063570096

> <r_psp_Prime_NBLong_LJ>
-414.723337345098

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.96740381223

> <r_psp_Prime_NBLong_SGB>
-1164.90980528491

> <r_psp_Prime_Self_SGB>
-34751.7046588287

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
200

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKEMoPUMzW09IXSlbQ0hdPU5bQ0gyXTMpYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  3.7393

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  3.7393

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
27.462814

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,275047307-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1608

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.24926790700045

> <r_i_glide_ligand_efficiency>
-0.343719496125019

> <r_i_glide_ligand_efficiency_sa>
-0.991458590134871

> <r_i_glide_ligand_efficiency_ln>
-1.97442834438384

> <r_i_glide_gscore>
-8.24926790700045

> <r_i_glide_evdw>
-42.4357643127441

> <r_i_glide_ecoul>
-0.680890917778015

> <r_i_glide_energy>
-43.1166552305222

> <r_i_glide_einternal>
1.88096559047699

> <r_i_glide_emodel>
-61.4948154719435

> <i_i_glide_confnum>
27

> <i_i_glide_posenum>
385

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
275047307

> <s_rge_R1_s_m_title>
275047307

> <s_rge_R1_s_m_entry_id>
17318

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.684

> <s_rge_R1_s_m_smiles>
[*]c1c(O)c[nH]c1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
553

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
684

> <r_rge_R1_r_sd_MW>
83.0886

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
36.02

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.0034

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Oc1cc[nH]c1

> <i_rge_R1_i_sd_canvasUID>
625

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Oc1cc[nH]c1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
c2313607af6dfe5932bc4229d987147921d35fb08548df5a25475d75

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-40.7387544498051

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.64313496849718

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.32418759514348

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0202918797414213

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.2216537311901

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.5954255152174

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.7732869806441

> <r_psp_Lig_Strain_Energy>
3.00130825559762

> <r_psp_Lig_Strain_Coulomb>
-0.774985681915147

> <r_psp_Lig_Strain_Covalent>
1.3243884632566

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0114419173532683

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.443615395055502

> <r_psp_Lig_Strain_vdW>
2.01973199655393

> <r_psp_Ligand_Energy>
6.88687921816523

> <r_psp_Ligand_Coulomb>
-9.21544708509613

> <r_psp_Ligand_Covalent>
17.5066764498749

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.13287683263961

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.380740270326

> <r_psp_Ligand_vdW>
11.1092669563521

> <r_psp_Complex_Energy>
-34129.1029159654

> <r_psp_Complex_Coulomb>
-26472.7743959966

> <r_psp_Complex_Covalent>
4409.23738986643

> <r_psp_Complex_Hbond>
-550.117896962922

> <r_psp_Complex_Lipo>
-2171.87916290131

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.3370951177

> <r_psp_Complex_vdW>
-4057.97922086578

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-43.7400627053503

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.86814928661988

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.020291879741194

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.2102118138318

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.1518101201636

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-47.7930189772023

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.69744810207521

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.54617215311282

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.75065331946966

> <r_i_glide_lipo>
-4.32458341912986

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.41651271239991

> <r_i_glide_erotb>
0.715750077833241

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1490

> <s_epik_Chemistry_Notes>
This compound has an imine and may undergo hydrolysis.

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   323.394

> <r_qp_dipole>
     5.755

> <r_qp_SASA>
   616.865

> <r_qp_FOSA>
   296.074

> <r_qp_FISA>
   117.035

> <r_qp_PISA>
   203.757

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1065.149

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.0310958

> <r_qp_ACxDN^.5/SA>
   0.0133372

> <r_qp_glob>
   0.8176771

> <r_qp_QPpolrz>
    36.493

> <r_qp_QPlogPC16>
    11.016

> <r_qp_QPlogPoct>
    19.164

> <r_qp_QPlogPw>
    11.797

> <r_qp_QPlogPo/w>
     3.051

> <r_qp_QPlogS>
    -5.060

> <r_qp_CIQPlogS>
    -4.489

> <r_qp_QPlogHERG>
    -5.454

> <r_qp_QPPCaco>
   769.239

> <r_qp_QPlogBB>
    -0.784

> <r_qp_QPPMDCK>
   372.559

> <r_qp_QPlogKp>
    -2.671

> <r_qp_IP(eV)>
     8.218

> <r_qp_EA(eV)>
     0.487

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.336

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    96.467

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    82.417

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
7

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0060174172380727

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,275047307
                    3D
 Structure written by MMmdl.
 45 48  0  0  1  0            999 V2000
   -3.3735    1.6851    0.3551 C   0  0  0  0  0  0
   -2.3150    0.7726    0.2856 C   0  0  0  0  0  0
   -0.9562    1.1734    0.1361 C   0  0  0  0  0  0
   -0.6830    2.5530    0.0654 C   0  0  0  0  0  0
   -1.7333    3.4664    0.1318 C   0  0  0  0  0  0
   -3.0490    3.0381    0.2723 C   0  0  0  0  0  0
   -0.1407   -0.0248    0.0987 C   0  0  0  0  0  0
   -1.0325   -1.1024    0.2237 C   0  0  0  0  0  0
   -2.3092   -0.5975    0.3469 N   0  0  0  0  0  0
   -0.7434   -2.5206    0.3170 C   0  0  0  0  0  0
   -1.7783   -3.3337    0.0202 N   0  0  0  0  0  0
    0.3680   -2.9333    0.6508 O   0  0  0  0  0  0
   -1.7403   -4.7979    0.0133 C   0  0  0  0  0  0
   -3.1452   -5.4394    0.1180 C   0  0  0  0  0  0
   -3.1257   -6.9805    0.0886 C   0  0  0  0  0  0
   -2.3343   -7.5282   -1.1097 C   0  0  0  0  0  0
   -0.9045   -6.9638   -1.1378 C   0  0  0  0  0  0
   -0.8803   -5.4225   -1.1184 C   0  0  0  0  0  0
   -4.3988    1.3651    0.4692 H   0  0  0  0  0  0
    0.3276    2.9156   -0.0392 H   0  0  0  0  0  0
   -1.5227    4.5243    0.0743 H   0  0  0  0  0  0
   -3.8387    3.7735    0.3215 H   0  0  0  0  0  0
   -3.1101   -1.1995    0.4719 H   0  0  0  0  0  0
   -2.6253   -2.9155   -0.3352 H   0  0  0  0  0  0
   -1.2466   -5.0926    0.9431 H   0  0  0  0  0  0
   -3.6465   -5.1033    1.0268 H   0  0  0  0  0  0
   -3.7520   -5.0983   -0.7226 H   0  0  0  0  0  0
   -2.6846   -7.3540    1.0142 H   0  0  0  0  0  0
   -4.1468   -7.3638    0.0651 H   0  0  0  0  0  0
   -2.3032   -8.6177   -1.0673 H   0  0  0  0  0  0
   -2.8486   -7.2728   -2.0375 H   0  0  0  0  0  0
   -0.3497   -7.3430   -0.2780 H   0  0  0  0  0  0
   -0.3794   -7.3299   -2.0210 H   0  0  0  0  0  0
   -1.2554   -5.0687   -2.0802 H   0  0  0  0  0  0
    0.1546   -5.0866   -1.0418 H   0  0  0  0  0  0
    1.8804   -0.6018    2.2995 O   0  0  0  0  0  0
    2.1521    0.1716    1.2152 C   0  0  0  0  0  0
    3.0263    1.1581    1.0040 C   0  0  0  0  0  0
    2.8215    1.5333   -0.3621 C   0  0  0  0  0  0
    1.9112    0.8816   -0.9712 N   0  0  0  0  0  0
    1.3867   -0.0831   -0.0474 C   0  0  2  0  0  0
    3.7390    1.5838    1.6943 H   0  0  0  0  0  0
    3.3858    2.3180   -0.8572 H   0  0  0  0  0  0
    1.6395   -1.0646   -0.4503 H   0  0  0  0  0  0
    2.4520   -0.3449    3.0263 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 45  1  0  0  0
 37 38  2  0  0  0
 37 41  1  0  0  0
 38 39  1  0  0  0
 38 42  1  0  0  0
 39 43  1  0  0  0
 39 40  2  0  0  0
 40 41  1  0  0  0
 41 44  1  0  0  0
M  END
> <s_m_entry_id>
7303

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34144.8737698901

> <r_psp_Prime_Solv_GB>
-5187.85115277118

> <r_psp_Prime_Coulomb>
-26489.1393178913

> <r_psp_Prime_vdW>
-4060.48300513326

> <r_psp_Prime_Covalent>
4411.16064592508

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2172.1384165001

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.169989531668

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.481765179197

> <r_psp_Prime_Bond_SGB>
49990.5107615269

> <r_psp_Prime_Angle_Covalent>
2223.68266680586

> <r_psp_Prime_Angle_SGB>
-21664.2685689387

> <r_psp_Prime_Torsion_Covalent>
1719.99621394001

> <r_psp_Prime_NB14_LJ>
4236.99424551586

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25553.4798317555

> <r_psp_Prime_NB14_SGB>
-15624.7182764795

> <r_psp_Prime_NBShort_LJ>
-7882.6318859617

> <r_psp_Prime_NBShort_Lipo>
-2172.1384165001

> <r_psp_Prime_NBShort_Elec>
-53060.1757975843

> <r_psp_Prime_NBShort_SGB>
18027.7106179588

> <r_psp_Prime_NBLong_LJ>
-414.845364687422

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.55664793738

> <r_psp_Prime_NBLong_SGB>
-1163.17502758144

> <r_psp_Prime_Self_SGB>
-34753.9106592572

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
227

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W09IXUMxPVtDSF1bQ0hdPU5bQ0BASF0xYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  3.6807

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  3.6807

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
27.303156

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,275047307-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1611

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.75426950387388

> <r_i_glide_ligand_efficiency>
-0.364761229328078

> <r_i_glide_ligand_efficiency_sa>
-1.05215345141185

> <r_i_glide_ligand_efficiency_ln>
-2.09529839952896

> <r_i_glide_gscore>
-8.75426950387388

> <r_i_glide_evdw>
-46.9432144165039

> <r_i_glide_ecoul>
-1.45367443561554

> <r_i_glide_energy>
-48.3968888521194

> <r_i_glide_einternal>
2.93202304840088

> <r_i_glide_emodel>
-71.7381333951833

> <i_i_glide_confnum>
24

> <i_i_glide_posenum>
309

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
275047307

> <s_rge_R1_s_m_title>
275047307

> <s_rge_R1_s_m_entry_id>
17321

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.684

> <s_rge_R1_s_m_smiles>
[*]c1c(O)cc[nH]1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
553

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
684

> <r_rge_R1_r_sd_MW>
83.0886

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
36.02

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.0034

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Oc1cc[nH]c1

> <i_rge_R1_i_sd_canvasUID>
625

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Oc1cc[nH]c1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
758caecf7907025fa98e434d23707a58c470423a1da7dae408a96dcc

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-42.0837942920625

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.63501316751717

> <r_psp_MMGBSA_dG_Bind_Covalent>
0.648927589471896

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0723844484866731

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.3622777319219

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
31.177945499122

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.8409920326289

> <r_psp_Lig_Strain_Energy>
2.81848241312395

> <r_psp_Lig_Strain_Coulomb>
0.593298092053988

> <r_psp_Lig_Strain_Covalent>
0.649128457585839

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.00137461124397009

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.100351285464882

> <r_psp_Lig_Strain_vdW>
1.47432996677524

> <r_psp_Ligand_Energy>
-7.53893486419133

> <r_psp_Ligand_Coulomb>
-24.5884907808301

> <r_psp_Ligand_Covalent>
20.1051925141939

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.25150643069576

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.4773179077138

> <r_psp_Ligand_vdW>
10.6731877408545

> <r_psp_Complex_Energy>
-34144.8737698901

> <r_psp_Complex_Coulomb>
-26489.1393178913

> <r_psp_Complex_Covalent>
4411.16064592508

> <r_psp_Complex_Hbond>
-550.169989531668

> <r_psp_Complex_Lipo>
-2172.1384165001

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.85115277118

> <r_psp_Complex_vdW>
-4060.48300513326

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-44.9022767051356

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.22831125960874

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0723844484864458

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.363652343161

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
31.0775942136588

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.3153219994088

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.75349142883594

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.63023714325391

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.0725830735785

> <r_i_glide_lipo>
-4.29818090026557

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.60662679527402

> <r_i_glide_erotb>
0.715750077833241

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
621

> <s_epik_Chemistry_Notes>
This compound has an imine and may undergo hydrolysis.

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   323.394

> <r_qp_dipole>
     4.695

> <r_qp_SASA>
   603.526

> <r_qp_FOSA>
   248.975

> <r_qp_FISA>
   106.580

> <r_qp_PISA>
   247.970

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1054.333

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.0209034

> <r_qp_ACxDN^.5/SA>
   0.0136320

> <r_qp_glob>
   0.8300825

> <r_qp_QPpolrz>
    36.482

> <r_qp_QPlogPC16>
    11.164

> <r_qp_QPlogPoct>
    19.083

> <r_qp_QPlogPw>
    11.994

> <r_qp_QPlogPo/w>
     3.118

> <r_qp_QPlogS>
    -4.836

> <r_qp_CIQPlogS>
    -4.489

> <r_qp_QPlogHERG>
    -5.464

> <r_qp_QPPCaco>
   966.492

> <r_qp_QPlogBB>
    -0.649

> <r_qp_QPPMDCK>
   476.816

> <r_qp_QPlogKp>
    -2.322

> <r_qp_IP(eV)>
     8.386

> <r_qp_EA(eV)>
     0.381

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.318

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    81.651

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
7

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0224464695103206

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,275047307
                    3D
 Structure written by MMmdl.
 45 48  0  0  1  0            999 V2000
   -3.3271    1.6589    0.0781 C   0  0  0  0  0  0
   -2.2702    0.7470   -0.0162 C   0  0  0  0  0  0
   -0.9056    1.1497   -0.0880 C   0  0  0  0  0  0
   -0.6250    2.5290   -0.0681 C   0  0  0  0  0  0
   -1.6734    3.4419    0.0258 C   0  0  0  0  0  0
   -2.9947    3.0126    0.0984 C   0  0  0  0  0  0
   -0.0930   -0.0464   -0.1769 C   0  0  0  0  0  0
   -0.9907   -1.1247   -0.1573 C   0  0  0  0  0  0
   -2.2717   -0.6237   -0.0706 N   0  0  0  0  0  0
   -0.7207   -2.5393   -0.3092 C   0  0  0  0  0  0
   -1.6400   -3.3526    0.2503 N   0  0  0  0  0  0
    0.2821   -2.9464   -0.8969 O   0  0  0  0  0  0
   -1.6176   -4.8164    0.2231 C   0  0  0  0  0  0
   -2.4460   -5.4553    1.3638 C   0  0  0  0  0  0
   -2.4515   -6.9965    1.3360 C   0  0  0  0  0  0
   -2.8445   -7.5517   -0.0425 C   0  0  0  0  0  0
   -1.9379   -6.9885   -1.1487 C   0  0  0  0  0  0
   -1.9187   -5.4470   -1.1627 C   0  0  0  0  0  0
   -4.3574    1.3385    0.1296 H   0  0  0  0  0  0
    0.3900    2.8900   -0.1270 H   0  0  0  0  0  0
   -1.4575    4.5002    0.0409 H   0  0  0  0  0  0
   -3.7831    3.7477    0.1694 H   0  0  0  0  0  0
   -3.0809   -1.2274   -0.0639 H   0  0  0  0  0  0
   -2.4545   -2.9333    0.6737 H   0  0  0  0  0  0
   -0.5886   -5.1090    0.4482 H   0  0  0  0  0  0
   -2.0779   -5.1148    2.3329 H   0  0  0  0  0  0
   -3.4801   -5.1165    1.2817 H   0  0  0  0  0  0
   -1.4605   -7.3655    1.6048 H   0  0  0  0  0  0
   -3.1327   -7.3781    2.0974 H   0  0  0  0  0  0
   -2.7882   -8.6409   -0.0345 H   0  0  0  0  0  0
   -3.8845   -7.3006   -0.2567 H   0  0  0  0  0  0
   -0.9217   -7.3594   -1.0056 H   0  0  0  0  0  0
   -2.2615   -7.3639   -2.1204 H   0  0  0  0  0  0
   -2.8971   -5.1017   -1.5008 H   0  0  0  0  0  0
   -1.1926   -5.1076   -1.9026 H   0  0  0  0  0  0
    1.5666   -0.3663   -2.7085 O   0  0  0  0  0  0
    2.0002    0.2990   -1.6050 C   0  0  0  0  0  0
    2.8935    1.2755   -1.4282 C   0  0  0  0  0  0
    2.8968    1.5084   -0.0156 C   0  0  0  0  0  0
    2.0899    0.7835    0.6534 N   0  0  0  0  0  0
    1.4373   -0.0957   -0.2742 C   0  0  1  0  0  0
    3.4914    1.7824   -2.1704 H   0  0  0  0  0  0
    3.5275    2.2495    0.4670 H   0  0  0  0  0  0
    1.7538   -1.1072   -0.0176 H   0  0  0  0  0  0
    2.0139   -0.0228   -3.4850 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 45  1  0  0  0
 37 38  2  0  0  0
 37 41  1  0  0  0
 38 39  1  0  0  0
 38 42  1  0  0  0
 39 43  1  0  0  0
 39 40  2  0  0  0
 40 41  1  0  0  0
 41 44  1  0  0  0
M  END
> <s_m_entry_id>
7286

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34155.0650109275

> <r_psp_Prime_Solv_GB>
-5193.22969850446

> <r_psp_Prime_Coulomb>
-26496.0258104741

> <r_psp_Prime_vdW>
-4060.045862116

> <r_psp_Prime_Covalent>
4413.27432035576

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2171.86603453978

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.919391661343

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.142921650991

> <r_psp_Prime_Bond_SGB>
49987.5391857593

> <r_psp_Prime_Angle_Covalent>
2225.80073912177

> <r_psp_Prime_Angle_SGB>
-21662.5652138634

> <r_psp_Prime_Torsion_Covalent>
1719.330659583

> <r_psp_Prime_NB14_LJ>
4235.53280125647

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25552.4695121134

> <r_psp_Prime_NB14_SGB>
-15625.2751481809

> <r_psp_Prime_NBShort_LJ>
-7880.55459867369

> <r_psp_Prime_NBShort_Lipo>
-2171.86603453978

> <r_psp_Prime_NBShort_Elec>
-53066.4799018767

> <r_psp_Prime_NBShort_SGB>
18026.6385527928

> <r_psp_Prime_NBLong_LJ>
-415.024064698776

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.98457928922

> <r_psp_Prime_NBLong_SGB>
-1167.31431766519

> <r_psp_Prime_Self_SGB>
-34752.252757347

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
210

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W09IXUMxPVtDSF1bQ0hdPU5bQ0BIXTFjKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  3.6807

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  3.6807

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
27.236877

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,275047307-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1612

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.92693786750639

> <r_i_glide_ligand_efficiency>
-0.371955744479433

> <r_i_glide_ligand_efficiency_sa>
-1.07290602416108

> <r_i_glide_ligand_efficiency_ln>
-2.13662586218114

> <r_i_glide_gscore>
-8.92693786750639

> <r_i_glide_evdw>
-44.0668258666992

> <r_i_glide_ecoul>
-2.9673957824707

> <r_i_glide_energy>
-47.0342216491699

> <r_i_glide_einternal>
2.62389993667603

> <r_i_glide_emodel>
-70.2669822562808

> <i_i_glide_confnum>
3

> <i_i_glide_posenum>
247

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
275047307

> <s_rge_R1_s_m_title>
275047307

> <s_rge_R1_s_m_entry_id>
17321

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.684

> <s_rge_R1_s_m_smiles>
[*]c1c(O)cc[nH]1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
553

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
684

> <r_rge_R1_r_sd_MW>
83.0886

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
36.02

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.0034

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Oc1cc[nH]c1

> <i_rge_R1_i_sd_canvasUID>
625

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Oc1cc[nH]c1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
232320ea0c5a1a2e56bce66492f85516c55cebf090a97bd5dead6074

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-44.2050180323859

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.20972932014774

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.8064741619437

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.821786578161664

> <r_psp_MMGBSA_dG_Bind_Lipo>
-19.5183952997136

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
22.6707709779184

> <r_psp_MMGBSA_dG_Bind_vdW>
-48.1323519741463

> <r_psp_Lig_Strain_Energy>
6.74459164672595

> <r_psp_Lig_Strain_Coulomb>
3.21017465242013

> <r_psp_Lig_Strain_Covalent>
4.80667503005598

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.17037692579854

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.0584952133837646

> <r_psp_Lig_Strain_vdW>
-1.38413974816489

> <r_psp_Ligand_Energy>
-15.6089521613048

> <r_psp_Ligand_Coulomb>
-33.9002672109843

> <r_psp_Ligand_Covalent>
18.0613203724077

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.8230069025836

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.34868911978424

> <r_psp_Ligand_vdW>
11.4016906996396

> <r_psp_Complex_Energy>
-34155.0650109275

> <r_psp_Complex_Coulomb>
-26496.0258104741

> <r_psp_Complex_Covalent>
4413.27432035576

> <r_psp_Complex_Hbond>
-550.919391661343

> <r_psp_Complex_Lipo>
-2171.86603453978

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5193.22969850446

> <r_psp_Complex_vdW>
-4060.045862116

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.9496096790608

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.41990397260815

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.821786578161436

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-19.6887722255069

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
22.7292661913034

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.7482122259862

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.84187575134941

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.76281362702412

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.5802892512528

> <r_i_glide_lipo>
-4.03353125946873

> <r_i_glide_hbond>
-0.32

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.64070602516533

> <r_i_glide_erotb>
0.715750077833241

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
393

> <s_epik_Chemistry_Notes>
This compound has an imine and may undergo hydrolysis.

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   323.394

> <r_qp_dipole>
     4.651

> <r_qp_SASA>
   599.117

> <r_qp_FOSA>
   248.881

> <r_qp_FISA>
   109.930

> <r_qp_PISA>
   240.306

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1052.135

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.0205616

> <r_qp_ACxDN^.5/SA>
   0.0137323

> <r_qp_glob>
   0.8350281

> <r_qp_QPpolrz>
    36.321

> <r_qp_QPlogPC16>
    11.121

> <r_qp_QPlogPoct>
    19.043

> <r_qp_QPlogPw>
    11.954

> <r_qp_QPlogPo/w>
     3.076

> <r_qp_QPlogS>
    -4.763

> <r_qp_CIQPlogS>
    -4.489

> <r_qp_QPlogHERG>
    -5.347

> <r_qp_QPPCaco>
   898.329

> <r_qp_QPlogBB>
    -0.668

> <r_qp_QPPMDCK>
   440.574

> <r_qp_QPlogKp>
    -2.411

> <r_qp_IP(eV)>
     8.396

> <r_qp_EA(eV)>
     0.379

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.315

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    82.906

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
7

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0216737289175525

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,275047307
                    3D
 Structure written by MMmdl.
 45 48  0  0  1  0            999 V2000
   -3.2930    1.4671   -0.0000 C   0  0  0  0  0  0
   -2.1512    0.6583   -0.0000 C   0  0  0  0  0  0
   -0.8185    1.1650    0.0000 C   0  0  0  0  0  0
   -0.6878    2.5745    0.0000 C   0  0  0  0  0  0
   -1.8183    3.3884    0.0000 C   0  0  0  0  0  0
   -3.0942    2.8433    0.0000 C   0  0  0  0  0  0
    0.0908    0.0139    0.0000 C   0  0  0  0  0  0
   -0.7473   -1.1470   -0.0000 C   0  0  0  0  0  0
   -2.0520   -0.7015   -0.0000 N   0  0  0  0  0  0
   -0.4785   -2.5945   -0.0000 C   0  0  0  0  0  0
   -1.5758   -3.3853   -0.0000 N   0  0  0  0  0  0
    0.6537   -3.0700   -0.0000 O   0  0  0  0  0  0
   -1.6008   -4.8510    0.0000 C   0  0  0  0  0  0
   -2.2428   -5.4383    1.2811 C   0  0  0  0  0  0
   -2.3493   -6.9763    1.2695 C   0  0  0  0  0  0
   -3.0394   -7.5019   -0.0000 C   0  0  0  0  0  0
   -2.3493   -6.9763   -1.2694 C   0  0  0  0  0  0
   -2.2428   -5.4383   -1.2812 C   0  0  0  0  0  0
   -4.2898    1.0509   -0.0000 H   0  0  0  0  0  0
    0.2604    3.0733    0.0000 H   0  0  0  0  0  0
   -1.7011    4.4624    0.0000 H   0  0  0  0  0  0
   -3.9502    3.5024    0.0000 H   0  0  0  0  0  0
   -2.8270   -1.3481   -0.0000 H   0  0  0  0  0  0
   -2.4807   -2.9400   -0.0000 H   0  0  0  0  0  0
   -0.5742   -5.2257   -0.0000 H   0  0  0  0  0  0
   -1.6758   -5.1248    2.1591 H   0  0  0  0  0  0
   -3.2483   -5.0297    1.3962 H   0  0  0  0  0  0
   -1.3492   -7.4068    1.3416 H   0  0  0  0  0  0
   -2.8896   -7.3170    2.1535 H   0  0  0  0  0  0
   -3.0374   -8.5927   -0.0000 H   0  0  0  0  0  0
   -4.0874   -7.1983   -0.0000 H   0  0  0  0  0  0
   -1.3492   -7.4068   -1.3416 H   0  0  0  0  0  0
   -2.8896   -7.3170   -2.1536 H   0  0  0  0  0  0
   -3.2483   -5.0297   -1.3962 H   0  0  0  0  0  0
   -1.6759   -5.1248   -2.1590 H   0  0  0  0  0  0
    4.8330    1.5951   -0.0000 O   0  0  0  0  0  0
    3.6481    0.9305   -0.0000 C   0  0  0  0  0  0
    2.3760    1.3315   -0.0000 C   0  0  0  0  0  0
    1.5826    0.1206    0.0000 C   0  0  0  0  0  0
    2.3106   -0.9268    0.0000 N   0  0  0  0  0  0
    3.6850   -0.5507    0.0000 C   0  0  0  0  0  0
    2.0662    2.3565   -0.0000 H   0  0  0  0  0  0
    4.1686   -0.9643   -0.8867 H   0  0  0  0  0  0
    4.1686   -0.9643    0.8867 H   0  0  0  0  0  0
    5.5544    0.9620    0.0000 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 45  1  0  0  0
 37 38  2  0  0  0
 37 41  1  0  0  0
 38 39  1  0  0  0
 38 42  1  0  0  0
 39 40  2  0  0  0
 40 41  1  0  0  0
 41 43  1  0  0  0
 41 44  1  0  0  0
M  END
> <s_m_entry_id>
7313

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34167.6772273727

> <r_psp_Prime_Solv_GB>
-5190.31315464247

> <r_psp_Prime_Coulomb>
-26514.0094987768

> <r_psp_Prime_vdW>
-4063.07744732272

> <r_psp_Prime_Covalent>
4416.82622769846

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2170.23787169854

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.612948643034

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.506521401122

> <r_psp_Prime_Bond_SGB>
49983.6426182465

> <r_psp_Prime_Angle_Covalent>
2222.03617445043

> <r_psp_Prime_Angle_SGB>
-21664.2301787858

> <r_psp_Prime_Torsion_Covalent>
1727.28353184691

> <r_psp_Prime_NB14_LJ>
4236.96803754555

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25517.1536182198

> <r_psp_Prime_NB14_SGB>
-15614.4746969554

> <r_psp_Prime_NBShort_LJ>
-7885.3146369019

> <r_psp_Prime_NBShort_Lipo>
-2170.23787169854

> <r_psp_Prime_NBShort_Elec>
-53050.9404523915

> <r_psp_Prime_NBShort_SGB>
18017.8037176962

> <r_psp_Prime_NBLong_LJ>
-414.730847966366

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.7773353949

> <r_psp_Prime_NBLong_SGB>
-1164.58019098867

> <r_psp_Prime_Self_SGB>
-34748.4744238554

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
237

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKEMoPU5bQ0gyXTMpW0NIXT1DM1tPSF0pYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  3.7396

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  3.7396

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
32.704178

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,275047307-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1609

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.73889563074846

> <r_i_glide_ligand_efficiency>
-0.364120651281186

> <r_i_glide_ligand_efficiency_sa>
-1.05030570458805

> <r_i_glide_ligand_efficiency_ln>
-2.09161872622898

> <r_i_glide_gscore>
-8.73889563074846

> <r_i_glide_evdw>
-44.3484306335449

> <r_i_glide_ecoul>
-0.665515184402466

> <r_i_glide_energy>
-45.0139458179474

> <r_i_glide_einternal>
4.76021146774292

> <r_i_glide_emodel>
-64.8145690295345

> <i_i_glide_confnum>
31

> <i_i_glide_posenum>
62

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
275047307

> <s_rge_R1_s_m_title>
275047307

> <s_rge_R1_s_m_entry_id>
17319

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.684

> <s_rge_R1_s_m_smiles>
[*]c1cc(O)c[nH]1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
553

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
684

> <r_rge_R1_r_sd_MW>
83.0886

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
36.02

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.0034

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Oc1cc[nH]c1

> <i_rge_R1_i_sd_canvasUID>
625

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Oc1cc[nH]c1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
f49593e96f75a86b5b72bd28ad7bd017520c82d49498008cfe803644

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-44.5106772751897

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-11.2418608134321

> <r_psp_MMGBSA_dG_Bind_Covalent>
9.52355476126104

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.515343559853022

> <r_psp_MMGBSA_dG_Bind_Lipo>
-18.89031179126

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
29.3905762734357

> <r_psp_MMGBSA_dG_Bind_vdW>
-52.7772921452429

> <r_psp_Lig_Strain_Energy>
7.20869855042145

> <r_psp_Lig_Strain_Coulomb>
-0.951494930786083

> <r_psp_Lig_Strain_Covalent>
9.52375562937278

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.010278284604428

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.323859313865597

> <r_psp_Lig_Strain_vdW>
-1.69769974663526

> <r_psp_Ligand_Energy>
-27.9155093636722

> <r_psp_Ligand_Coulomb>
-43.8518240203534

> <r_psp_Ligand_Covalent>
16.8961471157936

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-0.822927569803203

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-13.1519505533197

> <r_psp_Ligand_vdW>
13.0150456640106

> <r_psp_Complex_Energy>
-34167.6772273727

> <r_psp_Complex_Coulomb>
-26514.0094987768

> <r_psp_Complex_Covalent>
4416.82622769846

> <r_psp_Complex_Hbond>
-550.612948643034

> <r_psp_Complex_Lipo>
-2170.23787169854

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.31315464247

> <r_psp_Complex_vdW>
-4063.07744732272

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-51.7193758255598

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-10.2903658826835

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.515343559852795

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-18.9005900758593

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
29.0667169595717

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-51.079592398612

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.8546115531329

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.78191732969935

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.6534475338444

> <r_i_glide_lipo>
-4.62045264960086

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.51694424964323

> <r_i_glide_erotb>
0.715750077833241

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
646

> <s_epik_Chemistry_Notes>
This compound has an imine and may undergo hydrolysis.

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   323.394

> <r_qp_dipole>
     4.834

> <r_qp_SASA>
   626.323

> <r_qp_FOSA>
   296.877

> <r_qp_FISA>
   112.952

> <r_qp_PISA>
   216.493

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1074.927

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.750

> <r_qp_dip^2/V>
   0.0217358

> <r_qp_ACxDN^.5/SA>
   0.0131358

> <r_qp_glob>
   0.8102509

> <r_qp_QPpolrz>
    37.006

> <r_qp_QPlogPC16>
    11.168

> <r_qp_QPlogPoct>
    19.190

> <r_qp_QPlogPw>
    11.878

> <r_qp_QPlogPo/w>
     3.149

> <r_qp_QPlogS>
    -5.219

> <r_qp_CIQPlogS>
    -4.489

> <r_qp_QPlogHERG>
    -5.635

> <r_qp_QPPCaco>
   840.955

> <r_qp_QPlogBB>
    -0.764

> <r_qp_QPPMDCK>
   410.240

> <r_qp_QPlogKp>
    -2.551

> <r_qp_IP(eV)>
     8.299

> <r_qp_EA(eV)>
     0.549

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.356

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    79.378

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
7

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00550076164757011

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,275047307
                    3D
 Structure written by MMmdl.
 45 48  0  0  1  0            999 V2000
   -3.0823    1.8865   -0.1006 C   0  0  0  0  0  0
   -2.0587    0.9329   -0.1300 C   0  0  0  0  0  0
   -2.3026   -0.4631    0.0266 C   0  0  0  0  0  0
   -3.6326   -0.8880    0.2058 C   0  0  0  0  0  0
   -4.6537    0.0599    0.2401 C   0  0  0  0  0  0
   -4.3806    1.4162    0.0915 C   0  0  0  0  0  0
   -1.0266   -1.1319   -0.0743 C   0  0  0  0  0  0
   -0.0515   -0.1325   -0.2207 C   0  0  0  0  0  0
   -0.7029    1.0765   -0.3096 N   0  0  0  0  0  0
    1.3786   -0.2256   -0.4030 C   0  0  0  0  0  0
    1.9456   -1.2933    0.1887 N   0  0  0  0  0  0
    2.0083    0.6362   -1.0199 O   0  0  0  0  0  0
    3.3642   -1.6480    0.1440 C   0  0  0  0  0  0
    3.7812   -2.6045    1.2871 C   0  0  0  0  0  0
    5.2682   -3.0085    1.2427 C   0  0  0  0  0  0
    5.6837   -3.5467   -0.1361 C   0  0  0  0  0  0
    5.3545   -2.5396   -1.2501 C   0  0  0  0  0  0
    3.8702   -2.1240   -1.2438 C   0  0  0  0  0  0
   -2.8854    2.9417   -0.2215 H   0  0  0  0  0  0
   -3.8739   -1.9344    0.3099 H   0  0  0  0  0  0
   -5.6750   -0.2630    0.3799 H   0  0  0  0  0  0
   -5.1975    2.1228    0.1212 H   0  0  0  0  0  0
   -0.2000    1.9394   -0.4608 H   0  0  0  0  0  0
    1.3347   -1.9773    0.6117 H   0  0  0  0  0  0
    3.9149   -0.7270    0.3522 H   0  0  0  0  0  0
    3.5591   -2.1536    2.2554 H   0  0  0  0  0  0
    3.1846   -3.5161    1.2195 H   0  0  0  0  0  0
    5.8845   -2.1437    1.4937 H   0  0  0  0  0  0
    5.4717   -3.7570    2.0095 H   0  0  0  0  0  0
    6.7511   -3.7709   -0.1418 H   0  0  0  0  0  0
    5.1717   -4.4903   -0.3316 H   0  0  0  0  0  0
    5.9766   -1.6513   -1.1291 H   0  0  0  0  0  0
    5.6163   -2.9624   -2.2210 H   0  0  0  0  0  0
    3.2775   -2.9853   -1.5569 H   0  0  0  0  0  0
    3.7155   -1.3471   -1.9936 H   0  0  0  0  0  0
   -1.0588   -5.8643    1.1269 O   0  0  0  0  0  0
   -0.9043   -4.7774    0.5744 C   0  0  0  0  0  0
   -0.1953   -4.5664   -0.6570 C   0  0  0  0  0  0
   -0.2256   -3.2623   -0.9552 C   0  0  0  0  0  0
   -0.8931   -2.5041   -0.0216 N   0  0  0  0  0  0
   -1.4047   -3.4049    1.0015 C   0  0  0  0  0  0
   -2.4915   -3.4084    1.0665 H   0  0  0  0  0  0
    0.2677   -5.3672   -1.2142 H   0  0  0  0  0  0
    0.2072   -2.7579   -1.8079 H   0  0  0  0  0  0
   -1.0246   -3.1544    1.9921 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  2  0  0  0
 37 38  1  0  0  0
 37 41  1  0  0  0
 38 39  2  0  0  0
 38 43  1  0  0  0
 39 44  1  0  0  0
 39 40  1  0  0  0
 40 41  1  0  0  0
 41 45  1  0  0  0
 41 42  1  0  0  0
M  END
> <s_m_entry_id>
7344

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34140.4687532695

> <r_psp_Prime_Solv_GB>
-5193.86248310538

> <r_psp_Prime_Coulomb>
-26482.6424295753

> <r_psp_Prime_vdW>
-4061.22424383176

> <r_psp_Prime_Covalent>
4415.52140236213

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2171.89404277819

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.114422353433

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.22148027036

> <r_psp_Prime_Bond_SGB>
49983.1281099793

> <r_psp_Prime_Angle_Covalent>
2221.33170103558

> <r_psp_Prime_Angle_SGB>
-21662.8433706443

> <r_psp_Prime_Torsion_Covalent>
1726.96822105619

> <r_psp_Prime_NB14_LJ>
4236.38404861918

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25536.0047716441

> <r_psp_Prime_NB14_SGB>
-15617.3131074617

> <r_psp_Prime_NBShort_LJ>
-7882.89588418187

> <r_psp_Prime_NBShort_Lipo>
-2171.89404277819

> <r_psp_Prime_NBShort_Elec>
-53039.2270803959

> <r_psp_Prime_NBShort_SGB>
18020.5442482385

> <r_psp_Prime_NBLong_LJ>
-414.712408269072

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1020.57987917646

> <r_psp_Prime_NBLong_SGB>
-1168.78839080629

> <r_psp_Prime_Self_SGB>
-34748.5899724108

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
268

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oW0NIMl0zKVtDSF09W0NIXUMzPU8pYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
0.988460458457138

> <r_epik_Ionization_Penalty>
  0.2949

> <r_epik_Ionization_Penalty_Charging>
  0.2949

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.2881

> <r_epik_Charging_Adjusted_Penalty>
0.583000935687786

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
28.075756

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,275047307-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1610

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.60681023320674

> <r_i_glide_ligand_efficiency>
-0.358617093050281

> <r_i_glide_ligand_efficiency_sa>
-1.03443069561749

> <r_i_glide_ligand_efficiency_ln>
-2.06000462959329

> <r_i_glide_gscore>
-8.89491023320674

> <r_i_glide_evdw>
-46.1892433166504

> <r_i_glide_ecoul>
-1.38469791412354

> <r_i_glide_energy>
-47.5739412307739

> <r_i_glide_einternal>
7.67602729797363

> <r_i_glide_emodel>
-68.6853880499308

> <i_i_glide_confnum>
23

> <i_i_glide_posenum>
364

> <r_i_glide_eff_state_penalty>
0.2881

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
275047307

> <s_rge_R1_s_m_title>
275047307

> <s_rge_R1_s_m_entry_id>
17320

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.684

> <s_rge_R1_s_m_smiles>
[*]n(c1)ccc1O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
553

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
684

> <r_rge_R1_r_sd_MW>
83.0886

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
36.02

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.0034

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Oc1cc[nH]c1

> <i_rge_R1_i_sd_canvasUID>
625

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Oc1cc[nH]c1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
65d633e5b9d8ce078df404359e2e99258ed380a561951692bc49c6b0

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-45.1491614856495

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.69613865866631

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.75085661030244

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0168172702519769

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.2039463024598

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
25.4921632083961

> <r_psp_MMGBSA_dG_Bind_vdW>
-48.4752790728785

> <r_psp_Lig_Strain_Energy>
3.92991824277149

> <r_psp_Lig_Strain_Coulomb>
-0.462140773245771

> <r_psp_Lig_Strain_Covalent>
2.75105747841465

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.00420065146169657

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.521608208002021

> <r_psp_Lig_Strain_vdW>
1.12359398106227

> <r_psp_Ligand_Energy>
-0.0685510500586872

> <r_psp_Ligand_Coulomb>
-19.030476973654

> <r_psp_Ligand_Covalent>
22.3640199304225

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.16546413825197

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.8028659511847

> <r_psp_Ligand_vdW>
10.5662360826095

> <r_psp_Complex_Energy>
-34140.4687532695

> <r_psp_Complex_Coulomb>
-26482.6424295753

> <r_psp_Complex_Covalent>
4415.52140236213

> <r_psp_Complex_Hbond>
-550.114422353433

> <r_psp_Complex_Lipo>
-2171.89404277819

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5193.86248310538

> <r_psp_Complex_vdW>
-4061.22424383176

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.0790797283698

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.23399788546158

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0168172702517495

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.199745650993

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
24.9705550003955

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.5988730539452

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.88121506190206

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.8218225928531

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.8062661035388

> <r_i_glide_lipo>
-4.37793989975905

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.71555355832988

> <r_i_glide_erotb>
0.715750077833241

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
883

> <s_epik_Chemistry_Notes>
This compound has an imine and may undergo hydrolysis.

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   323.394

> <r_qp_dipole>
     3.794

> <r_qp_SASA>
   588.133

> <r_qp_FOSA>
   243.803

> <r_qp_FISA>
   118.729

> <r_qp_PISA>
   225.602

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1051.041

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0136972

> <r_qp_ACxDN^.5/SA>
   0.0108206

> <r_qp_glob>
   0.8500328

> <r_qp_QPpolrz>
    36.779

> <r_qp_QPlogPC16>
    10.874

> <r_qp_QPlogPoct>
    17.626

> <r_qp_QPlogPw>
    10.397

> <r_qp_QPlogPo/w>
     3.230

> <r_qp_QPlogS>
    -4.959

> <r_qp_CIQPlogS>
    -4.669

> <r_qp_QPlogHERG>
    -5.035

> <r_qp_QPPCaco>
   741.304

> <r_qp_QPlogBB>
    -0.653

> <r_qp_QPPMDCK>
   357.958

> <r_qp_QPlogKp>
    -2.721

> <r_qp_IP(eV)>
     8.331

> <r_qp_EA(eV)>
     0.921

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.480

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    80.925

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
7

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00675862619717108

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,289954427
                    3D
 Structure written by MMmdl.
 44 47  0  0  1  0            999 V2000
   -3.3831    1.5605   -0.0932 C   0  0  0  0  0  0
   -2.2412    0.7527   -0.0545 C   0  0  0  0  0  0
   -0.9343    1.2882    0.1271 C   0  0  0  0  0  0
   -0.7890    2.6774    0.2756 C   0  0  0  0  0  0
   -1.9252    3.4839    0.2386 C   0  0  0  0  0  0
   -3.1919    2.9344    0.0578 C   0  0  0  0  0  0
   -0.0185    0.1791    0.1036 C   0  0  0  0  0  0
   -0.7727   -0.9907   -0.0594 C   0  0  0  0  0  0
   -2.0936   -0.6127   -0.1663 N   0  0  0  0  0  0
   -0.3654   -2.3751   -0.1546 C   0  0  0  0  0  0
    0.9519   -2.5882    0.0202 N   0  0  0  0  0  0
   -1.1810   -3.2719   -0.3792 O   0  0  0  0  0  0
    1.6417   -3.8747   -0.0781 C   0  0  0  0  0  0
    1.6506   -4.5070   -1.4963 C   0  0  0  0  0  0
    2.4368   -5.8300   -1.5787 C   0  0  0  0  0  0
    3.8517   -5.7035   -0.9923 C   0  0  0  0  0  0
    3.8079   -5.1867    0.4548 C   0  0  0  0  0  0
    3.0449   -3.8526    0.5752 C   0  0  0  0  0  0
   -4.3720    1.1482   -0.2312 H   0  0  0  0  0  0
    0.1874    3.1184    0.4142 H   0  0  0  0  0  0
   -1.8223    4.5534    0.3513 H   0  0  0  0  0  0
   -4.0497    3.5904    0.0344 H   0  0  0  0  0  0
   -2.8285   -1.2918   -0.3038 H   0  0  0  0  0  0
    1.5457   -1.7808    0.1466 H   0  0  0  0  0  0
    1.0692   -4.5718    0.5393 H   0  0  0  0  0  0
    0.6320   -4.6800   -1.8457 H   0  0  0  0  0  0
    2.1074   -3.8007   -2.1916 H   0  0  0  0  0  0
    1.8917   -6.6072   -1.0403 H   0  0  0  0  0  0
    2.4930   -6.1640   -2.6155 H   0  0  0  0  0  0
    4.3567   -6.6695   -1.0275 H   0  0  0  0  0  0
    4.4452   -5.0251   -1.6073 H   0  0  0  0  0  0
    3.3308   -5.9341    1.0909 H   0  0  0  0  0  0
    4.8226   -5.0683    0.8368 H   0  0  0  0  0  0
    3.6459   -3.0817    0.0892 H   0  0  0  0  0  0
    2.9671   -3.5755    1.6275 H   0  0  0  0  0  0
    1.3429    0.2731    0.2588 O   0  0  0  0  0  0
    1.9771    0.4649   -0.9460 C   0  0  0  0  0  0
    3.2335    0.6416   -1.2363 N   0  0  0  0  0  0
    2.9095    0.7162   -2.6987 C   0  0  0  0  0  0
    1.4407    0.5118   -2.3813 C   0  0  0  0  0  0
    3.1716    1.6874   -3.1250 H   0  0  0  0  0  0
    3.3882   -0.0884   -3.2621 H   0  0  0  0  0  0
    1.0095   -0.4137   -2.7647 H   0  0  0  0  0  0
    0.7926    1.3537   -2.6273 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 40  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
 40 43  1  0  0  0
 40 44  1  0  0  0
M  END
> <s_m_entry_id>
7464

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34115.1573561817

> <r_psp_Prime_Solv_GB>
-5192.91117963984

> <r_psp_Prime_Coulomb>
-26470.617471149

> <r_psp_Prime_vdW>
-4060.0843861979

> <r_psp_Prime_Covalent>
4427.72041318348

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2172.7980811275

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.214117263357

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.226709253738

> <r_psp_Prime_Bond_SGB>
49982.1758312971

> <r_psp_Prime_Angle_Covalent>
2227.2930863717

> <r_psp_Prime_Angle_SGB>
-21657.4353930295

> <r_psp_Prime_Torsion_Covalent>
1732.20061755803

> <r_psp_Prime_NB14_LJ>
4238.74809355955

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25572.0219612556

> <r_psp_Prime_NB14_SGB>
-15630.5158487311

> <r_psp_Prime_NBShort_LJ>
-7883.8203289978

> <r_psp_Prime_NBShort_Lipo>
-2172.7980811275

> <r_psp_Prime_NBShort_Elec>
-53058.8769259294

> <r_psp_Prime_NBShort_SGB>
18028.8850758795

> <r_psp_Prime_NBLong_LJ>
-415.01215075964

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.23749352472

> <r_psp_Prime_NBLong_SGB>
-1168.42187925517

> <r_psp_Prime_Self_SGB>
-34747.5989658007

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
388

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE9DMz1OW0NIMl1bQ0gyXTMpYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0257

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0257

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
39.541582

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,289954427-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1788

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.24516469602316

> <r_i_glide_ligand_efficiency>
-0.358485421566224

> <r_i_glide_ligand_efficiency_sa>
-1.01948485208482

> <r_i_glide_ligand_efficiency_ln>
-1.99375558651837

> <r_i_glide_gscore>
-8.24516469602316

> <r_i_glide_evdw>
-45.775936126709

> <r_i_glide_ecoul>
-1.3528825044632

> <r_i_glide_energy>
-47.1288186311722

> <r_i_glide_einternal>
6.45847463607788

> <r_i_glide_emodel>
-67.0844928193183

> <i_i_glide_confnum>
34

> <i_i_glide_posenum>
27

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
289954427

> <s_rge_R1_s_m_title>
289954427

> <s_rge_R1_s_m_entry_id>
17492

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.785

> <s_rge_R1_s_m_smiles>
[*]OC1=NCC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
643

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
785

> <r_rge_R1_r_sd_MW>
71.0779

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
5

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
32.59

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.3792

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OC1=NCC1

> <i_rge_R1_i_sd_canvasUID>
726

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OC1=NCC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
85ecb6a9c26e176307a5aa5327856be1e1a52a4a90d7e5ce7b54651d

> <i_psp_number_heavy_atoms>
23

> <r_psp_MMGBSA_dG_Bind>
-42.1082187429201

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.73133245967256

> <r_psp_MMGBSA_dG_Bind_Covalent>
7.77742522400786

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.116512180175619

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.9672779856019

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
26.266312197894

> <r_psp_MMGBSA_dG_Bind_vdW>
-49.3368335392952

> <r_psp_Lig_Strain_Energy>
10.8603077367428

> <r_psp_Lig_Strain_Coulomb>
3.14840841129764

> <r_psp_Lig_Strain_Covalent>
7.7776260921213

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0934506426208752

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-2.10516172365151

> <r_psp_Lig_Strain_vdW>
2.1328855995963

> <r_psp_Ligand_Energy>
22.2019032950336

> <r_psp_Ligand_Coulomb>
-5.97032474635443

> <r_psp_Ligand_Covalent>
29.5364621380601

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.30617080441315

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.625711475147

> <r_psp_Ligand_vdW>
12.567648182888

> <r_psp_Complex_Energy>
-34115.1573561817

> <r_psp_Complex_Coulomb>
-26470.617471149

> <r_psp_Complex_Covalent>
4427.72041318348

> <r_psp_Complex_Hbond>
-550.214117263357

> <r_psp_Complex_Lipo>
-2172.7980811275

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5192.91117963984

> <r_psp_Complex_vdW>
-4060.0843861979

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-52.9685264796135

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-8.87974087101247

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.116512180175391

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.8738273429763

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.3714739215475

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-51.4697191388964

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.8307921192574

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.7461881788861

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.1821491082558

> <r_i_glide_lipo>
-4.25948136241788

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.45028136288018

> <r_i_glide_erotb>
0.956327211279827

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1498

> <s_epik_Chemistry_Notes>
This compound has an imine and may undergo hydrolysis.

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   311.383

> <r_qp_dipole>
     3.448

> <r_qp_SASA>
   570.210

> <r_qp_FOSA>
   305.140

> <r_qp_FISA>
    90.576

> <r_qp_PISA>
   174.494

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1025.723

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0115894

> <r_qp_ACxDN^.5/SA>
   0.0099207

> <r_qp_glob>
   0.8626151

> <r_qp_QPpolrz>
    33.993

> <r_qp_QPlogPC16>
    10.112

> <r_qp_QPlogPoct>
    16.097

> <r_qp_QPlogPw>
     8.881

> <r_qp_QPlogPo/w>
     3.457

> <r_qp_QPlogS>
    -4.466

> <r_qp_CIQPlogS>
    -4.245

> <r_qp_QPlogHERG>
    -4.587

> <r_qp_QPPCaco>
  1370.771

> <r_qp_QPlogBB>
    -0.489

> <r_qp_QPPMDCK>
   695.653

> <r_qp_QPlogKp>
    -2.190

> <r_qp_IP(eV)>
     8.740

> <r_qp_EA(eV)>
     0.831

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.416

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    82.578

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
8

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.0688106103149027

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,299958645
                    3D
 Structure written by MMmdl.
 51 54  0  0  1  0            999 V2000
   -3.4964    1.6876    0.1574 C   0  0  0  0  0  0
   -2.3870    0.8367    0.0998 C   0  0  0  0  0  0
   -1.0426    1.3157    0.1066 C   0  0  0  0  0  0
   -0.8440    2.7095    0.1769 C   0  0  0  0  0  0
   -1.9464    3.5593    0.2348 C   0  0  0  0  0  0
   -3.2429    3.0564    0.2244 C   0  0  0  0  0  0
   -0.1821    0.1514    0.0308 C   0  0  0  0  0  0
   -1.0115   -0.9751   -0.0062 C   0  0  0  0  0  0
   -2.3176   -0.5340    0.0263 N   0  0  0  0  0  0
   -0.6372   -2.3751   -0.1132 C   0  0  0  0  0  0
   -1.6501   -3.2564    0.0190 N   0  0  0  0  0  0
    0.5338   -2.7116   -0.2993 O   0  0  0  0  0  0
   -1.5334   -4.7139   -0.0681 C   0  0  0  0  0  0
   -2.7303   -5.4567    0.5739 C   0  0  0  0  0  0
   -2.6327   -6.9918    0.4734 C   0  0  0  0  0  0
   -2.3643   -7.4651   -0.9642 C   0  0  0  0  0  0
   -1.1059   -6.7996   -1.5435 C   0  0  0  0  0  0
   -1.1732   -5.2611   -1.4759 C   0  0  0  0  0  0
   -4.5085    1.3102    0.1506 H   0  0  0  0  0  0
    0.1434    3.1403    0.1848 H   0  0  0  0  0  0
   -1.7924    4.6272    0.2885 H   0  0  0  0  0  0
   -4.0740    3.7452    0.2698 H   0  0  0  0  0  0
   -3.0971   -1.1749   -0.0031 H   0  0  0  0  0  0
   -2.5894   -2.8973    0.1025 H   0  0  0  0  0  0
   -0.6845   -4.9848    0.5653 H   0  0  0  0  0  0
   -2.8334   -5.1711    1.6218 H   0  0  0  0  0  0
   -3.6480   -5.1477    0.0704 H   0  0  0  0  0  0
   -1.8327   -7.3461    1.1255 H   0  0  0  0  0  0
   -3.5508   -7.4463    0.8476 H   0  0  0  0  0  0
   -2.2532   -8.5498   -0.9837 H   0  0  0  0  0  0
   -3.2249   -7.2346   -1.5941 H   0  0  0  0  0  0
   -0.2294   -7.1457   -0.9935 H   0  0  0  0  0  0
   -0.9597   -7.1185   -2.5763 H   0  0  0  0  0  0
   -1.9298   -4.9262   -2.1872 H   0  0  0  0  0  0
   -0.2206   -4.8518   -1.8145 H   0  0  0  0  0  0
    1.1965    0.1675    0.0043 N   0  0  0  0  0  0
    2.1138    1.2916   -0.1623 C   0  0  2  0  0  0
    2.0607    1.8648   -1.5907 C   0  0  0  0  0  0
    3.2010    1.2160   -2.3950 C   0  0  0  0  0  0
    3.8863    0.2511   -1.4174 N   0  3  0  0  0  0
    3.5737    0.8389   -0.0374 C   0  0  0  0  0  0
    1.6806   -0.7176   -0.0512 H   0  0  0  0  0  0
    1.9264    2.0646    0.5824 H   0  0  0  0  0  0
    1.1015    1.6812   -2.0783 H   0  0  0  0  0  0
    2.1880    2.9479   -1.5661 H   0  0  0  0  0  0
    2.8731    0.6193   -3.2470 H   0  0  0  0  0  0
    3.9678    1.9323   -2.6928 H   0  0  0  0  0  0
    4.2703    1.6651    0.1177 H   0  0  0  0  0  0
    3.7547    0.0477    0.6923 H   0  0  0  0  0  0
    3.4719   -0.6674   -1.4954 H   0  0  0  0  0  0
    4.8776    0.1593   -1.5893 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 37 43  1  0  0  0
 38 39  1  0  0  0
 38 44  1  0  0  0
 38 45  1  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 50  1  0  0  0
 40 51  1  0  0  0
 41 48  1  0  0  0
 41 49  1  0  0  0
M  CHG  1  40   1
M  END
> <s_m_entry_id>
7204

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34099.3424222888

> <r_psp_Prime_Solv_GB>
-5262.09315121317

> <r_psp_Prime_Coulomb>
-26392.4561577008

> <r_psp_Prime_vdW>
-4052.06656745547

> <r_psp_Prime_Covalent>
4432.11242970716

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.38675601138

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.199685627621

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.589436068418

> <r_psp_Prime_Bond_SGB>
49971.9843701789

> <r_psp_Prime_Angle_Covalent>
2230.55725058905

> <r_psp_Prime_Angle_SGB>
-21650.8819900361

> <r_psp_Prime_Torsion_Covalent>
1733.96574304969

> <r_psp_Prime_NB14_LJ>
4237.27192692782

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25565.4018665011

> <r_psp_Prime_NB14_SGB>
-15626.4126048298

> <r_psp_Prime_NBShort_LJ>
-7874.62155072882

> <r_psp_Prime_NBShort_Lipo>
-2178.38675601138

> <r_psp_Prime_NBShort_Elec>
-53009.600638596

> <r_psp_Prime_NBShort_SGB>
17987.948639498

> <r_psp_Prime_NBLong_LJ>
-414.716943654463

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1051.74261439406

> <r_psp_Prime_NBLong_SGB>
-1202.01544603765

> <r_psp_Prime_Self_SGB>
-34742.7161199864

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
128

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIMl0xW05IXVtDSDJdW0NIMl1bQ0BIXTFbTkhdYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_epik_Ionization_Penalty>
  0.0316

> <r_epik_Ionization_Penalty_Charging>
  0.0316

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0261

> <r_epik_Charging_Adjusted_Penalty>
0.0577425261176365

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
43.466594

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,299958645-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1638

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-7.61315324700407

> <r_i_glide_ligand_efficiency>
-0.317214718625169

> <r_i_glide_ligand_efficiency_sa>
-0.91500558229536

> <r_i_glide_ligand_efficiency_ln>
-1.82217691684696

> <r_i_glide_gscore>
-7.63925324700407

> <r_i_glide_evdw>
-39.9973983764648

> <r_i_glide_ecoul>
-0.0474963746964931

> <r_i_glide_energy>
-40.0448947511613

> <r_i_glide_einternal>
3.59120893478394

> <r_i_glide_emodel>
-51.0419085185924

> <i_i_glide_confnum>
211

> <i_i_glide_posenum>
262

> <r_i_glide_eff_state_penalty>
0.0261

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
299958645

> <s_rge_R1_s_m_title>
299958645

> <s_rge_R1_s_m_entry_id>
17346

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.695

> <s_rge_R1_s_m_smiles>
[*]N[C@H]1CCNC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
564

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
695

> <r_rge_R1_r_sd_MW>
86.1356

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
38.05

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-1.1351

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
N[C@H]1CCNC1

> <i_rge_R1_i_sd_canvasUID>
636

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
N[C@H]1CCNC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
7a2be04726a0a2c95caf5bbc8dcd0c097f046f0f4a02b94526dbdee3

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-35.4326550921469

> <r_psp_MMGBSA_dG_Bind_Coulomb>
58.0509284498548

> <r_psp_MMGBSA_dG_Bind_Covalent>
8.77468235184369

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.102080544440128

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.8781895911511

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-35.6529155056196

> <r_psp_MMGBSA_dG_Bind_vdW>
-40.6250802525287

> <r_psp_Lig_Strain_Energy>
9.86986222259564

> <r_psp_Lig_Strain_Coulomb>
-0.728110080243827

> <r_psp_Lig_Strain_Covalent>
8.77488321995762

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0644679728559483

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.0391547184071186

> <r_psp_Lig_Strain_vdW>
1.92671177414496

> <r_psp_Ligand_Energy>
31.3412735371051

> <r_psp_Ligand_Coulomb>
8.40872779236552

> <r_psp_Ligand_Covalent>
32.9312215339027

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.98393408275022

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-19.8884553449621

> <r_psp_Ligand_vdW>
11.8737136385491

> <r_psp_Complex_Energy>
-34099.3424222888

> <r_psp_Complex_Coulomb>
-26392.4561577008

> <r_psp_Complex_Covalent>
4432.11242970716

> <r_psp_Complex_Hbond>
-550.199685627621

> <r_psp_Complex_Lipo>
-2178.38675601138

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5262.09315121317

> <r_psp_Complex_vdW>
-4052.06656745547

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-45.3025173146962

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
58.7790385300577

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.1020805444399

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.8137216182904

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-35.6137607872115

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-42.551792026678

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.47636062883945

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.21454094325918

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.48066026214796

> <r_i_glide_lipo>
-4.58493151768502

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.92255314660755

> <r_i_glide_erotb>
0.875225792316215

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2195

> <s_rge_R1_s_st_Chirality_1>
2_S_1_6_3_9

> <i_qp_#stars>
1

> <i_qp_#amine>
2

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   326.441

> <r_qp_dipole>
     2.797

> <r_qp_SASA>
   638.270

> <r_qp_FOSA>
   392.911

> <r_qp_FISA>
    82.730

> <r_qp_PISA>
   162.629

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1115.303

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0070145

> <r_qp_ACxDN^.5/SA>
   0.0108547

> <r_qp_glob>
   0.8148719

> <r_qp_QPpolrz>
    37.465

> <r_qp_QPlogPC16>
    10.971

> <r_qp_QPlogPoct>
    18.501

> <r_qp_QPlogPw>
    10.376

> <r_qp_QPlogPo/w>
     2.769

> <r_qp_QPlogS>
    -3.008

> <r_qp_CIQPlogS>
    -2.507

> <r_qp_QPlogHERG>
    -6.755

> <r_qp_QPPCaco>
   101.198

> <r_qp_QPlogBB>
     0.289

> <r_qp_QPPMDCK>
    50.912

> <r_qp_QPlogKp>
    -6.212

> <r_qp_IP(eV)>
     7.309

> <r_qp_EA(eV)>
     0.143

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.532

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    79.047

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    76.218

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.000196462271779718

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,299958899
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
   -3.2726   -1.4081    0.1279 C   0  0  0  0  0  0
   -2.1347   -0.5936    0.1256 C   0  0  0  0  0  0
   -0.8184   -1.1208   -0.0113 C   0  0  0  0  0  0
   -0.6618   -2.5118   -0.1433 C   0  0  0  0  0  0
   -1.7941   -3.3243   -0.1454 C   0  0  0  0  0  0
   -3.0692   -2.7810   -0.0132 C   0  0  0  0  0  0
    0.0862   -0.0029    0.0436 C   0  0  0  0  0  0
   -0.6840    1.1655    0.1543 C   0  0  0  0  0  0
   -2.0008    0.7720    0.2510 N   0  0  0  0  0  0
   -0.2959    2.5513    0.2969 C   0  0  0  0  0  0
    0.9137    2.8438   -0.2148 N   0  0  0  0  0  0
   -1.0399    3.3805    0.8246 O   0  0  0  0  0  0
    1.5883    4.1393   -0.1539 C   0  0  0  0  0  0
    2.0584    4.5538    1.2661 C   0  0  0  0  0  0
    2.8336    5.8854    1.2997 C   0  0  0  0  0  0
    3.9786    5.9192    0.2753 C   0  0  0  0  0  0
    3.4649    5.6195   -1.1422 C   0  0  0  0  0  0
    2.7067    4.2796   -1.2150 C   0  0  0  0  0  0
   -4.2675   -1.0015    0.2346 H   0  0  0  0  0  0
    0.3202   -2.9508   -0.2399 H   0  0  0  0  0  0
   -1.6812   -4.3937   -0.2483 H   0  0  0  0  0  0
   -3.9240   -3.4415   -0.0163 H   0  0  0  0  0  0
   -2.7447    1.4431    0.3790 H   0  0  0  0  0  0
    1.4673    2.0781   -0.5702 H   0  0  0  0  0  0
    0.8472    4.8882   -0.4449 H   0  0  0  0  0  0
    1.2075    4.6210    1.9452 H   0  0  0  0  0  0
    2.7142    3.7746    1.6589 H   0  0  0  0  0  0
    2.1451    6.7079    1.0997 H   0  0  0  0  0  0
    3.2276    6.0585    2.3021 H   0  0  0  0  0  0
    4.4670    6.8942    0.2966 H   0  0  0  0  0  0
    4.7409    5.1889    0.5522 H   0  0  0  0  0  0
    2.8051    6.4263   -1.4656 H   0  0  0  0  0  0
    4.2990    5.6117   -1.8450 H   0  0  0  0  0  0
    3.4337    3.4788   -1.0686 H   0  0  0  0  0  0
    2.2942    4.1525   -2.2172 H   0  0  0  0  0  0
    2.0359    0.5053    2.1545 O   0  0  0  0  0  0
    2.3100    0.1379    1.0121 C   0  0  0  0  0  0
    3.7233   -0.0621    0.4675 C   0  0  0  0  0  0
    3.5642   -0.8245   -0.8336 C   0  0  2  0  0  0
    4.5154   -0.4847   -1.8209 O   0  0  0  0  0  0
    2.1285   -0.5572   -1.2420 C   0  0  0  0  0  0
    1.4629   -0.1433   -0.0091 N   0  0  0  0  0  0
    4.1612    0.9248    0.3070 H   0  0  0  0  0  0
    4.3525   -0.5951    1.1815 H   0  0  0  0  0  0
    3.6570   -1.8886   -0.6070 H   0  0  0  0  0  0
    4.4351    0.4522   -2.0140 H   0  0  0  0  0  0
    2.0388    0.2372   -1.9845 H   0  0  0  0  0  0
    1.6759   -1.4459   -1.6832 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  2  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 38 43  1  0  0  0
 38 44  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 45  1  0  0  0
 40 46  1  0  0  0
 41 42  1  0  0  0
 41 47  1  0  0  0
 41 48  1  0  0  0
M  END
> <s_m_entry_id>
7093

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34148.0393936945

> <r_psp_Prime_Solv_GB>
-5189.97019970792

> <r_psp_Prime_Coulomb>
-26494.6647022575

> <r_psp_Prime_vdW>
-4064.20870907362

> <r_psp_Prime_Covalent>
4419.89368956736

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2172.48023053216

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.356707703156

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.696626351795

> <r_psp_Prime_Bond_SGB>
49990.9072998396

> <r_psp_Prime_Angle_Covalent>
2223.5441906971

> <r_psp_Prime_Angle_SGB>
-21664.2184378365

> <r_psp_Prime_Torsion_Covalent>
1728.65287251847

> <r_psp_Prime_NB14_LJ>
4237.67465797073

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25522.0089965325

> <r_psp_Prime_NB14_SGB>
-15613.6194600617

> <r_psp_Prime_NBShort_LJ>
-7886.45267749298

> <r_psp_Prime_NBShort_Lipo>
-2172.48023053216

> <r_psp_Prime_NBShort_Elec>
-53035.0723291281

> <r_psp_Prime_NBShort_SGB>
18015.7353092772

> <r_psp_Prime_NBLong_LJ>
-415.430689551379

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.39863033816

> <r_psp_Prime_NBLong_SGB>
-1163.86043638712

> <r_psp_Prime_Self_SGB>
-34754.9144745393

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
17

> <i_lp_mmshare_version>
53156

> <s_epik_input>
Tz1DMVtDSDJdW0NASF0oW09IXSlbQ0gyXU4xYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
28.566598

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,299958899-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
813

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.70195419981358

> <r_i_glide_ligand_efficiency>
-0.348078167992543

> <r_i_glide_ligand_efficiency_sa>
-1.01778673640279

> <r_i_glide_ligand_efficiency_ln>
-2.06262392187981

> <r_i_glide_gscore>
-8.70195419981358

> <r_i_glide_evdw>
-47.375171661377

> <r_i_glide_ecoul>
-2.11179089546204

> <r_i_glide_energy>
-49.486962556839

> <r_i_glide_einternal>
4.49981832504272

> <r_i_glide_emodel>
-69.0751677283095

> <i_i_glide_confnum>
12

> <i_i_glide_posenum>
373

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
299958899

> <s_rge_R1_s_m_title>
299958899

> <s_rge_R1_s_m_entry_id>
16591

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.330

> <s_rge_R1_s_m_smiles>
[*]N1C[C@@H](O)CC1=O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
242

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
330

> <r_rge_R1_r_sd_MW>
101.1039

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
49.33

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-1.2027

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
O=C1C[C@H](O)CN1

> <i_rge_R1_i_sd_canvasUID>
275

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
O=C1C[C@H](O)CN1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
8aaf8ab3922a4683c97b012347d261f60b5d1718f82bcf626b9f93ea

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-44.5744469503697

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-10.178643733514

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.04666704239662

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.259102619975351

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.6562568928862

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
32.4082132245776

> <r_psp_MMGBSA_dG_Bind_vdW>
-50.9353239708753

> <r_psp_Lig_Strain_Energy>
5.8375383088383

> <r_psp_Lig_Strain_Coulomb>
-1.66985573687441

> <r_psp_Lig_Strain_Covalent>
5.0468679105106

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0748363820466933

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
1.86969466832954

> <r_psp_Lig_Strain_vdW>
0.515995084825889

> <r_psp_Ligand_Energy>
-8.21390601035989

> <r_psp_Ligand_Coulomb>
-25.5702445809602

> <r_psp_Ligand_Covalent>
24.4404967035561

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.29934130179181

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-15.8266325699053

> <r_psp_Ligand_vdW>
10.0418157387414

> <r_psp_Complex_Energy>
-34148.0393936945

> <r_psp_Complex_Coulomb>
-26494.6647022575

> <r_psp_Complex_Covalent>
4419.89368956736

> <r_psp_Complex_Hbond>
-550.356707703156

> <r_psp_Complex_Lipo>
-2172.48023053216

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.97019970792

> <r_psp_Complex_vdW>
-4064.20870907362

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.4119852591539

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-8.50878799667771

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.259102619975124

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.7310932749278

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
30.53851855625

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-51.4513190557059

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.78297787801479

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.67446681702219

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.5654797156212

> <r_i_glide_lipo>
-3.67722912559299

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.98950827234337

> <r_i_glide_erotb>
0.65031041551093

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
700

> <s_rge_R1_s_st_Chirality_1>
4_S_5_6_3_10

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   341.409

> <r_qp_dipole>
     5.829

> <r_qp_SASA>
   591.816

> <r_qp_FOSA>
   284.799

> <r_qp_FISA>
   141.580

> <r_qp_PISA>
   165.436

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1079.683

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     7.200

> <r_qp_dip^2/V>
   0.0314680

> <r_qp_ACxDN^.5/SA>
   0.0210720

> <r_qp_glob>
   0.8600218

> <r_qp_QPpolrz>
    36.709

> <r_qp_QPlogPC16>
    11.132

> <r_qp_QPlogPoct>
    20.783

> <r_qp_QPlogPw>
    14.056

> <r_qp_QPlogPo/w>
     2.081

> <r_qp_QPlogS>
    -4.075

> <r_qp_CIQPlogS>
    -3.878

> <r_qp_QPlogHERG>
    -4.586

> <r_qp_QPPCaco>
   450.083

> <r_qp_QPlogBB>
    -0.893

> <r_qp_QPPMDCK>
   208.737

> <r_qp_QPlogKp>
    -3.258

> <r_qp_IP(eV)>
     8.569

> <r_qp_EA(eV)>
     0.704

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.059

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    86.622

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    99.384

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.015845595793644

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,299961465
                    3D
 Structure written by MMmdl.
 45 48  0  0  1  0            999 V2000
   -3.3461    1.7453    0.1954 C   0  0  0  0  0  0
   -2.2060    0.9394    0.1018 C   0  0  0  0  0  0
   -2.2735   -0.4819    0.0444 C   0  0  0  0  0  0
   -3.5406   -1.0916    0.0931 C   0  0  0  0  0  0
   -4.6782   -0.2922    0.1888 C   0  0  0  0  0  0
   -4.5793    1.0952    0.2372 C   0  0  0  0  0  0
   -0.9188   -0.9713   -0.0519 C   0  0  0  0  0  0
   -0.0722    0.1472   -0.0366 C   0  0  0  0  0  0
   -0.8722    1.2693    0.0405 N   0  0  0  0  0  0
    1.3663    0.2199   -0.1975 C   0  0  0  0  0  0
    1.9363    1.3390    0.2940 N   0  0  0  0  0  0
    2.0009   -0.6892   -0.7342 O   0  0  0  0  0  0
    3.3628    1.6669    0.2434 C   0  0  0  0  0  0
    3.9177    1.9616   -1.1761 C   0  0  0  0  0  0
    5.4087    2.3529   -1.1884 C   0  0  0  0  0  0
    5.7245    3.4825   -0.1947 C   0  0  0  0  0  0
    5.2675    3.1170    1.2268 C   0  0  0  0  0  0
    3.7740    2.7394    1.2814 C   0  0  0  0  0  0
   -3.2843    2.8230    0.2345 H   0  0  0  0  0  0
   -3.6399   -2.1665    0.0590 H   0  0  0  0  0  0
   -5.6530   -0.7565    0.2261 H   0  0  0  0  0  0
   -5.4825    1.6834    0.3094 H   0  0  0  0  0  0
   -0.4823    2.2005    0.0386 H   0  0  0  0  0  0
    1.3342    2.0565    0.6697 H   0  0  0  0  0  0
    3.8902    0.7667    0.5696 H   0  0  0  0  0  0
    3.7725    1.1008   -1.8302 H   0  0  0  0  0  0
    3.3508    2.7864   -1.6108 H   0  0  0  0  0  0
    6.0125    1.4776   -0.9434 H   0  0  0  0  0  0
    5.7041    2.6513   -2.1951 H   0  0  0  0  0  0
    6.7949    3.6925   -0.1983 H   0  0  0  0  0  0
    5.2316    4.4021   -0.5143 H   0  0  0  0  0  0
    5.8653    2.2813    1.5945 H   0  0  0  0  0  0
    5.4635    3.9492    1.9042 H   0  0  0  0  0  0
    3.1952    3.6464    1.0984 H   0  0  0  0  0  0
    3.5252    2.4036    2.2893 H   0  0  0  0  0  0
   -1.6916   -5.0206   -2.0922 O   0  0  0  0  0  0
   -0.9985   -4.4716   -1.2392 C   0  0  0  0  0  0
   -1.2455   -3.1350   -1.0675 N   0  0  0  0  0  0
   -0.5596   -2.3868   -0.1404 C   0  0  0  0  0  0
    0.3947   -2.9582    0.6320 C   0  0  0  0  0  0
    0.6663   -4.3626    0.4496 C   0  0  0  0  0  0
    0.0082   -5.0528   -0.4260 N   0  0  0  0  0  0
   -1.9580   -2.7223   -1.6511 H   0  0  0  0  0  0
    0.9343   -2.3725    1.3617 H   0  0  0  0  0  0
    1.4242   -4.8739    1.0356 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  2  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 38 43  1  0  0  0
 39 40  2  0  0  0
 40 41  1  0  0  0
 40 44  1  0  0  0
 41 42  2  0  0  0
 41 45  1  0  0  0
M  END
> <s_m_entry_id>
7151

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34171.3403022484

> <r_psp_Prime_Solv_GB>
-5198.55453674162

> <r_psp_Prime_Coulomb>
-26544.2816822118

> <r_psp_Prime_vdW>
-4043.3169993806

> <r_psp_Prime_Covalent>
4429.55175157861

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2168.38485639387

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.101445111621

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
469.460725635231

> <r_psp_Prime_Bond_SGB>
50000.5207818366

> <r_psp_Prime_Angle_Covalent>
2228.52681712124

> <r_psp_Prime_Angle_SGB>
-21686.482744728

> <r_psp_Prime_Torsion_Covalent>
1731.56420882214

> <r_psp_Prime_NB14_LJ>
4255.09681943536

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25433.280213055

> <r_psp_Prime_NB14_SGB>
-15591.3425423693

> <r_psp_Prime_NBShort_LJ>
-7883.68491687475

> <r_psp_Prime_NBShort_Lipo>
-2168.38485639387

> <r_psp_Prime_NBShort_Elec>
-53000.2902486309

> <r_psp_Prime_NBShort_SGB>
18008.9545480828

> <r_psp_Prime_NBLong_LJ>
-414.728901941215

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1022.72835336406

> <r_psp_Prime_NBLong_SGB>
-1173.56138142993

> <r_psp_Prime_Self_SGB>
-34756.6431981339

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
75

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKFtuSF1jMz1PKVtjSF1bY0hdbjMpYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0171

> <r_epik_Ionization_Penalty_Charging>
  0.0171

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.0170926351695576

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
54.774894

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,299961465-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
816

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.89051679431543

> <r_i_glide_ligand_efficiency>
-0.355620671772617

> <r_i_glide_ligand_efficiency_sa>
-1.0398411512226

> <r_i_glide_ligand_efficiency_ln>
-2.10731890754172

> <r_i_glide_gscore>
-8.89051679431543

> <r_i_glide_evdw>
-44.3296432495117

> <r_i_glide_ecoul>
-1.10974514484406

> <r_i_glide_energy>
-45.4393883943558

> <r_i_glide_einternal>
2.5371241569519

> <r_i_glide_emodel>
-66.9160171984945

> <i_i_glide_confnum>
47

> <i_i_glide_posenum>
34

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
299961465

> <s_rge_R1_s_m_title>
299961465

> <s_rge_R1_s_m_entry_id>
16593

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.331

> <s_rge_R1_s_m_smiles>
[*]c1ccnc(n1)O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
243

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
331

> <r_rge_R1_r_sd_MW>
96.0874

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
3

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
46.01

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.3049

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Oc1ncccn1

> <i_rge_R1_i_sd_canvasUID>
276

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Oc1ncccn1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
ccd638904356266fb1fd53906205e9a027becd35fb14e883e7e8d3e2

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-42.472384819237

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.22260845015626

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.41013404596288

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00384002844043607

> <r_psp_MMGBSA_dG_Bind_Lipo>
-17.0596469993161

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
25.0079132258124

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.6043366130048

> <r_psp_Lig_Strain_Energy>
5.55896761649319

> <r_psp_Lig_Strain_Coulomb>
-1.075776835816

> <r_psp_Lig_Strain_Covalent>
2.41033491407661

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.00992536035041225

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
1.17484523720907

> <r_psp_Lig_Strain_vdW>
3.0396389406731

> <r_psp_Ligand_Energy>
-33.6168766954014

> <r_psp_Ligand_Coulomb>
-80.1432598186144

> <r_psp_Ligand_Covalent>
36.7350917112367

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-0.800577057078746

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-17.0106696048385

> <r_psp_Ligand_vdW>
27.6025380738935

> <r_psp_Complex_Energy>
-34171.3403022484

> <r_psp_Complex_Coulomb>
-26544.2816822118

> <r_psp_Complex_Covalent>
4429.55175157861

> <r_psp_Complex_Hbond>
-550.101445111621

> <r_psp_Complex_Lipo>
-2168.38485639387

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5198.55453674162

> <r_psp_Complex_vdW>
-4043.3169993806

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.0313524356752

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.14683161438006

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0038400284402087

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-17.0695723596618

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
23.8330679886049

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.6439755536826

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.69889539276948

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.54834308915422

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.067227996824

> <r_i_glide_lipo>
-4.68582027935553

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.48934818303804

> <r_i_glide_erotb>
0.66759560228034

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
445

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   336.393

> <r_qp_dipole>
    14.601

> <r_qp_SASA>
   632.106

> <r_qp_FOSA>
   239.814

> <r_qp_FISA>
   146.817

> <r_qp_PISA>
   245.475

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1088.448

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     6.000

> <r_qp_dip^2/V>
   0.1958574

> <r_qp_ACxDN^.5/SA>
   0.0164408

> <r_qp_glob>
   0.8095569

> <r_qp_QPpolrz>
    38.466

> <r_qp_QPlogPC16>
    11.744

> <r_qp_QPlogPoct>
    23.012

> <r_qp_QPlogPw>
    13.771

> <r_qp_QPlogPo/w>
     2.575

> <r_qp_QPlogS>
    -5.167

> <r_qp_CIQPlogS>
    -4.444

> <r_qp_QPlogHERG>
    -5.784

> <r_qp_QPPCaco>
   401.455

> <r_qp_QPlogBB>
    -1.051

> <r_qp_QPPMDCK>
   184.471

> <r_qp_QPlogKp>
    -3.169

> <r_qp_IP(eV)>
     8.758

> <r_qp_EA(eV)>
     1.082

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.247

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    88.623

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   101.166

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00155327916596305

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,299961465
                    3D
 Structure written by MMmdl.
 45 48  0  0  1  0            999 V2000
   -3.3339    1.7373    0.1803 C   0  0  0  0  0  0
   -2.1917    0.9345    0.0858 C   0  0  0  0  0  0
   -2.2546   -0.4873    0.0330 C   0  0  0  0  0  0
   -3.5202   -1.1000    0.0886 C   0  0  0  0  0  0
   -4.6598   -0.3039    0.1852 C   0  0  0  0  0  0
   -4.5650    1.0839    0.2284 C   0  0  0  0  0  0
   -0.8981   -0.9730   -0.0663 C   0  0  0  0  0  0
   -0.0553    0.1496   -0.0530 C   0  0  0  0  0  0
   -0.8596    1.2688    0.0201 N   0  0  0  0  0  0
    1.3838    0.2291   -0.2098 C   0  0  0  0  0  0
    1.9454    1.3537    0.2793 N   0  0  0  0  0  0
    2.0261   -0.6806   -0.7363 O   0  0  0  0  0  0
    3.3710    1.6863    0.2423 C   0  0  0  0  0  0
    3.9414    1.9746   -1.1723 C   0  0  0  0  0  0
    5.4312    2.3704   -1.1696 C   0  0  0  0  0  0
    5.7337    3.5047   -0.1774 C   0  0  0  0  0  0
    5.2603    3.1456    1.2401 C   0  0  0  0  0  0
    3.7667    2.7662    1.2785 C   0  0  0  0  0  0
   -3.2750    2.8154    0.2158 H   0  0  0  0  0  0
   -3.6172   -2.1751    0.0601 H   0  0  0  0  0  0
   -5.6330   -0.7711    0.2278 H   0  0  0  0  0  0
   -5.4695    1.6698    0.3023 H   0  0  0  0  0  0
   -0.4734    2.2016    0.0140 H   0  0  0  0  0  0
    1.3364    2.0734    0.6392 H   0  0  0  0  0  0
    3.8975    0.7897    0.5803 H   0  0  0  0  0  0
    3.8066    1.1097   -1.8232 H   0  0  0  0  0  0
    3.3768    2.7951   -1.6181 H   0  0  0  0  0  0
    6.0351    1.4980   -0.9147 H   0  0  0  0  0  0
    5.7368    2.6655   -2.1742 H   0  0  0  0  0  0
    6.8037    3.7160   -0.1688 H   0  0  0  0  0  0
    5.2432    4.4220   -0.5071 H   0  0  0  0  0  0
    5.8540    2.3123    1.6188 H   0  0  0  0  0  0
    5.4474    3.9814    1.9156 H   0  0  0  0  0  0
    3.1886    3.6709    1.0826 H   0  0  0  0  0  0
    3.5058    2.4367    2.2854 H   0  0  0  0  0  0
    0.6204   -6.2472   -0.2344 O   0  0  0  0  0  0
    0.2061   -5.0915   -0.2836 C   0  0  0  0  0  0
    0.7947   -4.2307    0.6034 N   0  0  0  0  0  0
    0.4157   -2.9177    0.6486 C   0  0  0  0  0  0
   -0.5349   -2.3889   -0.1561 C   0  0  0  0  0  0
   -1.1453   -3.3138   -1.0937 C   0  0  0  0  0  0
   -0.7941   -4.5603   -1.1390 N   0  0  0  0  0  0
    1.5092   -4.6030    1.2114 H   0  0  0  0  0  0
    0.9664   -2.3677    1.3981 H   0  0  0  0  0  0
   -1.9152   -2.9882   -1.7873 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  2  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 38 43  1  0  0  0
 39 40  2  0  0  0
 39 44  1  0  0  0
 40 41  1  0  0  0
 41 42  2  0  0  0
 41 45  1  0  0  0
M  END
> <s_m_entry_id>
7119

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34147.0958897751

> <r_psp_Prime_Solv_GB>
-5196.37467318546

> <r_psp_Prime_Coulomb>
-26516.0608096847

> <r_psp_Prime_vdW>
-4046.24402966452

> <r_psp_Prime_Covalent>
4428.0831395567

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2170.03686627376

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.210116535818

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
470.15730688797

> <r_psp_Prime_Bond_SGB>
49997.053232478

> <r_psp_Prime_Angle_Covalent>
2230.04380575351

> <r_psp_Prime_Angle_SGB>
-21676.5073769328

> <r_psp_Prime_Torsion_Covalent>
1727.88202691522

> <r_psp_Prime_NB14_LJ>
4254.05756051639

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25523.4477251508

> <r_psp_Prime_NB14_SGB>
-15612.5711336215

> <r_psp_Prime_NBShort_LJ>
-7885.58454117408

> <r_psp_Prime_NBShort_Lipo>
-2170.03686627376

> <r_psp_Prime_NBShort_Elec>
-53060.1485724263

> <r_psp_Prime_NBShort_SGB>
18022.4998202604

> <r_psp_Prime_NBLong_LJ>
-414.71704900684

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1020.64003759078

> <r_psp_Prime_NBLong_SGB>
-1170.64198989499

> <r_psp_Prime_Self_SGB>
-34756.2072254746

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
43

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKFtjSF1uMylbY0hdW25IXWMzPU8pYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0123

> <r_epik_Ionization_Penalty_Charging>
  0.0123

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.0122512645096911

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
56.914826

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,299961465-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
817

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.54744975708597

> <r_i_glide_ligand_efficiency>
-0.341897990283439

> <r_i_glide_ligand_efficiency_sa>
-0.999715787175452

> <r_i_glide_ligand_efficiency_ln>
-2.02600173882885

> <r_i_glide_gscore>
-8.54744975708597

> <r_i_glide_evdw>
-46.5899658203125

> <r_i_glide_ecoul>
-0.657730042934418

> <r_i_glide_energy>
-47.2476958632469

> <r_i_glide_einternal>
2.07452464103699

> <r_i_glide_emodel>
-68.2272597822553

> <i_i_glide_confnum>
37

> <i_i_glide_posenum>
94

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
299961465

> <s_rge_R1_s_m_title>
299961465

> <s_rge_R1_s_m_entry_id>
16594

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.331

> <s_rge_R1_s_m_smiles>
[*]c1cnc(O)nc1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
243

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
331

> <r_rge_R1_r_sd_MW>
96.0874

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
3

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
46.01

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.3049

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Oc1ncccn1

> <i_rge_R1_i_sd_canvasUID>
276

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Oc1ncccn1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
a84361131939cd9dc10e1833b9e9ed211524fb286df8391c4506aab0

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-43.2950063662065

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.2809633444158

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.88839602359712

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.112511452636909

> <r_psp_MMGBSA_dG_Bind_Lipo>
-18.5146038177477

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
27.2832517005691

> <r_psp_MMGBSA_dG_Bind_vdW>
-50.558575475467

> <r_psp_Lig_Strain_Energy>
4.49238503593907

> <r_psp_Lig_Strain_Coulomb>
-1.5206011921196

> <r_psp_Lig_Strain_Covalent>
2.88859689170842

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0239776802635973

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
1.12223889338705

> <r_psp_Lig_Strain_vdW>
1.97817276269957

> <r_psp_Ligand_Energy>
-8.54984267511031

> <r_psp_Ligand_Coulomb>
-52.8640323972705

> <r_psp_Ligand_Covalent>
34.7882177116984

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-0.997630118530558

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-17.1061445234417

> <r_psp_Ligand_vdW>
27.6297466524341

> <r_psp_Complex_Energy>
-34147.0958897751

> <r_psp_Complex_Coulomb>
-26516.0608096847

> <r_psp_Complex_Covalent>
4428.0831395567

> <r_psp_Complex_Hbond>
-550.210116535818

> <r_psp_Complex_Lipo>
-2170.03686627376

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5196.37467318546

> <r_psp_Complex_vdW>
-4046.24402966452

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-47.7873914020893

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-2.76036215233762

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.112511452636681

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-18.5385814980064

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
26.1610128071834

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-52.5367482381707

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.73180025464826

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.59770038197239

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.2622139554342

> <r_i_glide_lipo>
-4.26252465689953

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.52436290501099

> <r_i_glide_erotb>
0.66759560228034

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
995

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   336.393

> <r_qp_dipole>
    13.624

> <r_qp_SASA>
   627.698

> <r_qp_FOSA>
   237.513

> <r_qp_FISA>
   165.356

> <r_qp_PISA>
   224.829

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1084.358

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     6.000

> <r_qp_dip^2/V>
   0.1711665

> <r_qp_ACxDN^.5/SA>
   0.0165562

> <r_qp_glob>
   0.8131975

> <r_qp_QPpolrz>
    38.105

> <r_qp_QPlogPC16>
    11.690

> <r_qp_QPlogPoct>
    22.619

> <r_qp_QPlogPw>
    13.747

> <r_qp_QPlogPo/w>
     2.401

> <r_qp_QPlogS>
    -5.095

> <r_qp_CIQPlogS>
    -4.444

> <r_qp_QPlogHERG>
    -5.627

> <r_qp_QPPCaco>
   267.811

> <r_qp_QPlogBB>
    -1.224

> <r_qp_QPPMDCK>
   119.097

> <r_qp_QPlogKp>
    -3.583

> <r_qp_IP(eV)>
     8.452

> <r_qp_EA(eV)>
     0.815

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.240

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    84.458

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   103.860

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000706027804896204

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,299961721
                    3D
 Structure written by MMmdl.
 49 52  0  0  1  0            999 V2000
   -3.4508   -1.4307   -0.0123 C   0  0  0  0  0  0
   -2.2926   -0.6457   -0.0148 C   0  0  0  0  0  0
   -0.9843   -1.2069   -0.0051 C   0  0  0  0  0  0
   -0.8612   -2.6083    0.0069 C   0  0  0  0  0  0
   -2.0122   -3.3941    0.0098 C   0  0  0  0  0  0
   -3.2775   -2.8145    0.0006 C   0  0  0  0  0  0
   -0.0393   -0.1150   -0.0147 C   0  0  0  0  0  0
   -0.7971    1.0696   -0.0200 C   0  0  0  0  0  0
   -2.1287    0.7185   -0.0290 N   0  0  0  0  0  0
   -0.3961    2.4643   -0.0583 C   0  0  0  0  0  0
    0.9284    2.6795    0.0452 N   0  0  0  0  0  0
   -1.2262    3.3693   -0.1695 O   0  0  0  0  0  0
    1.6051    3.9753   -0.0062 C   0  0  0  0  0  0
    3.0392    3.9228    0.5745 C   0  0  0  0  0  0
    3.7935    5.2645    0.4931 C   0  0  0  0  0  0
    3.7631    5.8646   -0.9217 C   0  0  0  0  0  0
    2.3202    6.0197   -1.4277 C   0  0  0  0  0  0
    1.5396    4.6917   -1.3820 C   0  0  0  0  0  0
   -4.4386   -0.9938   -0.0198 H   0  0  0  0  0  0
    0.1119   -3.0764    0.0120 H   0  0  0  0  0  0
   -1.9218   -4.4705    0.0187 H   0  0  0  0  0  0
   -4.1482   -3.4538    0.0028 H   0  0  0  0  0  0
   -2.8594    1.4158   -0.0431 H   0  0  0  0  0  0
    1.5323    1.8702    0.0653 H   0  0  0  0  0  0
    1.0624    4.6296    0.6809 H   0  0  0  0  0  0
    3.0144    3.5858    1.6121 H   0  0  0  0  0  0
    3.6174    3.1842    0.0163 H   0  0  0  0  0  0
    3.3490    5.9719    1.1948 H   0  0  0  0  0  0
    4.8267    5.1273    0.8148 H   0  0  0  0  0  0
    4.2649    6.8329   -0.9263 H   0  0  0  0  0  0
    4.3252    5.2256   -1.6046 H   0  0  0  0  0  0
    1.8022    6.7628   -0.8193 H   0  0  0  0  0  0
    2.3242    6.4116   -2.4457 H   0  0  0  0  0  0
    1.9605    4.0307   -2.1414 H   0  0  0  0  0  0
    0.5037    4.8798   -1.6670 H   0  0  0  0  0  0
    4.2845   -1.7064    1.5608 O   0  0  0  0  0  0
    3.4849   -0.8767    0.7458 C   0  0  1  0  0  0
    3.4037   -1.2833   -0.7207 C   0  0  0  0  0  0
    2.0243   -0.7856   -1.1764 C   0  0  0  0  0  0
    1.3276   -0.2326   -0.0163 N   0  0  0  0  0  0
    2.0231   -0.7435    1.1562 C   0  0  0  0  0  0
    4.0741   -2.6219    1.3631 H   0  0  0  0  0  0
    3.9271    0.1206    0.7945 H   0  0  0  0  0  0
    4.2223   -0.8529   -1.2991 H   0  0  0  0  0  0
    3.4550   -2.3694   -0.8157 H   0  0  0  0  0  0
    2.1076   -0.0426   -1.9705 H   0  0  0  0  0  0
    1.4671   -1.6320   -1.5810 H   0  0  0  0  0  0
    1.5936   -1.7120    1.4184 H   0  0  0  0  0  0
    1.8847   -0.1057    2.0303 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 37 43  1  0  0  0
 38 39  1  0  0  0
 38 44  1  0  0  0
 38 45  1  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 41 48  1  0  0  0
 41 49  1  0  0  0
M  END
> <s_m_entry_id>
7129

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34130.6581369111

> <r_psp_Prime_Solv_GB>
-5189.55320979859

> <r_psp_Prime_Coulomb>
-26479.2340663846

> <r_psp_Prime_vdW>
-4061.18344093778

> <r_psp_Prime_Covalent>
4421.03400983932

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.23227184304

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.236623798819

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.607016523085

> <r_psp_Prime_Bond_SGB>
49977.7396539481

> <r_psp_Prime_Angle_Covalent>
2228.03695417766

> <r_psp_Prime_Angle_SGB>
-21656.9011342168

> <r_psp_Prime_Torsion_Covalent>
1725.39003913858

> <r_psp_Prime_NB14_LJ>
4237.92136290783

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25540.2946926928

> <r_psp_Prime_NB14_SGB>
-15618.4429904462

> <r_psp_Prime_NBShort_LJ>
-7884.23116964055

> <r_psp_Prime_NBShort_Lipo>
-2175.23227184304

> <r_psp_Prime_NBShort_Elec>
-53035.5814124623

> <r_psp_Prime_NBShort_SGB>
18018.3445228496

> <r_psp_Prime_NBLong_LJ>
-414.873634205064

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.05265338492

> <r_psp_Prime_NBLong_SGB>
-1164.30448460075

> <r_psp_Prime_Self_SGB>
-34745.9887773326

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
53

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oW0NIMl0zKVtDSDJdW0NIMl1bQ0BASF0zW09IXSljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0162

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0162

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
30.327768

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,299961721-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1644

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-9.12124306923739

> <r_i_glide_ligand_efficiency>
-0.380051794551558

> <r_i_glide_ligand_efficiency_sa>
-1.09625907361176

> <r_i_glide_ligand_efficiency_ln>
-2.1831320130401

> <r_i_glide_gscore>
-9.12124306923739

> <r_i_glide_evdw>
-44.9735870361328

> <r_i_glide_ecoul>
-3.191241979599

> <r_i_glide_energy>
-48.1648290157318

> <r_i_glide_einternal>
7.45820283889771

> <r_i_glide_emodel>
-65.2818651952679

> <i_i_glide_confnum>
72

> <i_i_glide_posenum>
301

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
299961721

> <s_rge_R1_s_m_title>
299961721

> <s_rge_R1_s_m_entry_id>
17349

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.696

> <s_rge_R1_s_m_smiles>
[*]N(C1)CC[C@@H]1O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
565

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
696

> <r_rge_R1_r_sd_MW>
87.1204

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
32.26

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.8455

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
O[C@H]1CCNC1

> <i_rge_R1_i_sd_canvasUID>
637

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
O[C@H]1CCNC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
cc67d78365622daefecf6650d799e64f8a92b667c079da79af32a8f6

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-39.3265664355713

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.24266481836821

> <r_psp_MMGBSA_dG_Bind_Covalent>
8.35811003137223

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.13901871563769

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.1488204299912

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
27.7876670797095

> <r_psp_MMGBSA_dG_Bind_vdW>
-48.9418395825596

> <r_psp_Lig_Strain_Energy>
12.1105080495227

> <r_psp_Lig_Strain_Coulomb>
3.60205370410836

> <r_psp_Lig_Strain_Covalent>
8.3583108994847

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0887879929648625

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.904945306252216

> <r_psp_Lig_Strain_vdW>
1.14387674514666

> <r_psp_Ligand_Energy>
3.91947025826494

> <r_psp_Ligand_Coulomb>
-17.0755876232686

> <r_psp_Ligand_Covalent>
22.2693739865421

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.55881907556524

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.7890965157123

> <r_psp_Ligand_vdW>
11.073599486269

> <r_psp_Complex_Energy>
-34130.6581369111

> <r_psp_Complex_Coulomb>
-26479.2340663846

> <r_psp_Complex_Covalent>
4421.03400983932

> <r_psp_Complex_Hbond>
-550.236623798819

> <r_psp_Complex_Lipo>
-2175.23227184304

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.55320979859

> <r_psp_Complex_vdW>
-4061.18344093778

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-51.4370744850385

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.8447185225159

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.139018715637462

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.0600324370212

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.6926123859639

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.085716327711

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.63860693481547

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.45791040222321

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.41265192657803

> <r_i_glide_lipo>
-4.44408658180691

> <r_i_glide_hbond>
-0.2957118151807

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.35434720226413

> <r_i_glide_erotb>
0.700268178760842

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
215

> <s_rge_R1_s_st_Chirality_1>
2_S_1_6_3_8

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   327.425

> <r_qp_dipole>
     3.340

> <r_qp_SASA>
   598.620

> <r_qp_FOSA>
   322.360

> <r_qp_FISA>
   114.481

> <r_qp_PISA>
   161.779

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1084.001

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.200

> <r_qp_dip^2/V>
   0.0102940

> <r_qp_ACxDN^.5/SA>
   0.0150457

> <r_qp_glob>
   0.8525109

> <r_qp_QPpolrz>
    36.846

> <r_qp_QPlogPC16>
    10.937

> <r_qp_QPlogPoct>
    19.296

> <r_qp_QPlogPw>
    11.893

> <r_qp_QPlogPo/w>
     2.473

> <r_qp_QPlogS>
    -3.430

> <r_qp_CIQPlogS>
    -3.174

> <r_qp_QPlogHERG>
    -5.416

> <r_qp_QPPCaco>
   202.852

> <r_qp_QPlogBB>
    -0.269

> <r_qp_QPPMDCK>
    97.583

> <r_qp_QPlogKp>
    -4.834

> <r_qp_IP(eV)>
     8.500

> <r_qp_EA(eV)>
     0.557

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.345

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    82.717

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    74.405

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.001784266224525

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,299961721
                    3D
 Structure written by MMmdl.
 49 52  0  0  1  0            999 V2000
   -3.4086   -1.4602   -0.0228 C   0  0  0  0  0  0
   -2.2553   -0.6679   -0.0108 C   0  0  0  0  0  0
   -0.9439   -1.2214    0.0006 C   0  0  0  0  0  0
   -0.8120   -2.6221    0.0000 C   0  0  0  0  0  0
   -1.9579   -3.4151   -0.0094 C   0  0  0  0  0  0
   -3.2266   -2.8430   -0.0207 C   0  0  0  0  0  0
   -0.0054   -0.1242    0.0164 C   0  0  0  0  0  0
   -0.7696    1.0563    0.0048 C   0  0  0  0  0  0
   -2.0994    0.6975   -0.0029 N   0  0  0  0  0  0
   -0.3761    2.4531    0.0426 C   0  0  0  0  0  0
    0.9484    2.6742   -0.0474 N   0  0  0  0  0  0
   -1.2118    3.3548    0.1399 O   0  0  0  0  0  0
    1.6190    3.9732    0.0021 C   0  0  0  0  0  0
    1.5477    4.6931    1.3757 C   0  0  0  0  0  0
    2.3192    6.0267    1.4167 C   0  0  0  0  0  0
    3.7638    5.8802    0.9124 C   0  0  0  0  0  0
    3.8011    5.2719   -0.4987 C   0  0  0  0  0  0
    3.0553    3.9249   -0.5738 C   0  0  0  0  0  0
   -4.3990   -1.0293   -0.0314 H   0  0  0  0  0  0
    0.1640   -3.0846    0.0104 H   0  0  0  0  0  0
   -1.8601   -4.4909   -0.0072 H   0  0  0  0  0  0
   -4.0932   -3.4879   -0.0272 H   0  0  0  0  0  0
   -2.8341    1.3907   -0.0017 H   0  0  0  0  0  0
    1.5559    1.8674   -0.0551 H   0  0  0  0  0  0
    1.0752    4.6228   -0.6886 H   0  0  0  0  0  0
    0.5102    4.8756    1.6589 H   0  0  0  0  0  0
    1.9722    4.0373    2.1378 H   0  0  0  0  0  0
    1.7963    6.7640    0.8055 H   0  0  0  0  0  0
    2.3193    6.4226    2.4331 H   0  0  0  0  0  0
    4.2573    6.8527    0.9115 H   0  0  0  0  0  0
    4.3307    5.2501    1.5997 H   0  0  0  0  0  0
    3.3535    5.9719   -1.2058 H   0  0  0  0  0  0
    4.8357    5.1406   -0.8182 H   0  0  0  0  0  0
    3.6356    3.1927   -0.0093 H   0  0  0  0  0  0
    3.0355    3.5814   -1.6091 H   0  0  0  0  0  0
    4.3440   -1.7095   -1.4915 O   0  0  0  0  0  0
    3.5324   -0.8766   -0.6911 C   0  0  2  0  0  0
    3.4220   -1.2950    0.7702 C   0  0  0  0  0  0
    2.0417   -0.7853    1.2091 C   0  0  0  0  0  0
    1.3618   -0.2344    0.0381 N   0  0  0  0  0  0
    2.0773   -0.7409   -1.1243 C   0  0  0  0  0  0
    4.1814   -1.4976   -2.4137 H   0  0  0  0  0  0
    3.9866    0.1162   -0.7133 H   0  0  0  0  0  0
    3.4589   -2.3826    0.8551 H   0  0  0  0  0  0
    4.2363   -0.8816    1.3666 H   0  0  0  0  0  0
    1.4754   -1.6274    1.6103 H   0  0  0  0  0  0
    2.1215   -0.0389    2.0004 H   0  0  0  0  0  0
    1.9536   -0.1000   -1.9983 H   0  0  0  0  0  0
    1.6523   -1.7088   -1.3965 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 37 43  1  0  0  0
 38 39  1  0  0  0
 38 44  1  0  0  0
 38 45  1  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 41 48  1  0  0  0
 41 49  1  0  0  0
M  END
> <s_m_entry_id>
7128

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34129.7805773824

> <r_psp_Prime_Solv_GB>
-5192.17524629297

> <r_psp_Prime_Coulomb>
-26483.2251449872

> <r_psp_Prime_vdW>
-4055.9810648816

> <r_psp_Prime_Covalent>
4423.7293226058

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.2636365257

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.612273313182

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.898615707493

> <r_psp_Prime_Bond_SGB>
49976.2156416283

> <r_psp_Prime_Angle_Covalent>
2231.78141707362

> <r_psp_Prime_Angle_SGB>
-21656.7498084295

> <r_psp_Prime_Torsion_Covalent>
1724.04928982468

> <r_psp_Prime_NB14_LJ>
4238.60350997497

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25540.639361969

> <r_psp_Prime_NB14_SGB>
-15616.234030113

> <r_psp_Prime_NBShort_LJ>
-7879.97544084831

> <r_psp_Prime_NBShort_Lipo>
-2175.2636365257

> <r_psp_Prime_NBShort_Elec>
-53042.2422211666

> <r_psp_Prime_NBShort_SGB>
18016.3835149185

> <r_psp_Prime_NBLong_LJ>
-414.609134008258

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.37771421039

> <r_psp_Prime_NBLong_SGB>
-1166.96293254033

> <r_psp_Prime_Self_SGB>
-34744.827631757

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
52

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oW0NIMl0zKVtDSDJdW0NIMl1bQ0BIXTNbT0hdKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0162

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0162

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
29.107518

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,299961721-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1645

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.40251110878935

> <r_i_glide_ligand_efficiency>
-0.35010462953289

> <r_i_glide_ligand_efficiency_sa>
-1.00987650194308

> <r_i_glide_ligand_efficiency_ln>
-2.01110647444425

> <r_i_glide_gscore>
-8.40251110878935

> <r_i_glide_evdw>
-37.8047180175781

> <r_i_glide_ecoul>
-3.30283236503601

> <r_i_glide_energy>
-41.1075503826141

> <r_i_glide_einternal>
3.75303769111633

> <r_i_glide_emodel>
-51.4828335637347

> <i_i_glide_confnum>
74

> <i_i_glide_posenum>
179

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
299961721

> <s_rge_R1_s_m_title>
299961721

> <s_rge_R1_s_m_entry_id>
17349

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.696

> <s_rge_R1_s_m_smiles>
[*]N(C1)CC[C@@H]1O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
565

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
696

> <r_rge_R1_r_sd_MW>
87.1204

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
32.26

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.8455

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
O[C@H]1CCNC1

> <i_rge_R1_i_sd_canvasUID>
637

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
O[C@H]1CCNC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
e0137d56fba2b1be32e9c73cda2ec8023effe29913ec7465fd2928f8

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-39.7571126704061

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-11.4604781872913

> <r_psp_MMGBSA_dG_Bind_Covalent>
11.7285046408806

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.514668230001462

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.1865784994202

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
27.3204099131599

> <r_psp_MMGBSA_dG_Bind_vdW>
-43.6443023076404

> <r_psp_Lig_Strain_Energy>
15.466493845328

> <r_psp_Lig_Strain_Coulomb>
-3.50330181133206

> <r_psp_Lig_Strain_Covalent>
11.7287055089927

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0298505652831267

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
2.6872962608881

> <r_psp_Lig_Strain_vdW>
4.52394332149606

> <r_psp_Ligand_Energy>
5.22757602179951

> <r_psp_Ligand_Coulomb>
-12.8488528569019

> <r_psp_Ligand_Covalent>
21.594292143511

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.55242568880026

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.9438758435357

> <r_psp_Ligand_vdW>
10.9784382675265

> <r_psp_Complex_Energy>
-34129.7805773824

> <r_psp_Complex_Coulomb>
-26483.2251449872

> <r_psp_Complex_Covalent>
4423.7293226058

> <r_psp_Complex_Hbond>
-550.612273313182

> <r_psp_Complex_Lipo>
-2175.2636365257

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5192.17524629297

> <r_psp_Complex_vdW>
-4055.9810648816

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-55.2236065156831

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-7.95717637599955

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.514668230001234

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.2164290646983

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
24.633113652274

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.168245629141

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.65654636126692

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.48481954190038

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.51570139705335

> <r_i_glide_lipo>
-4.16502460421878

> <r_i_glide_hbond>
-0.254629366103972

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.29746456159314

> <r_i_glide_erotb>
0.700268178760842

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1228

> <s_rge_R1_s_st_Chirality_1>
2_S_1_6_3_8

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   327.425

> <r_qp_dipole>
     2.128

> <r_qp_SASA>
   599.209

> <r_qp_FOSA>
   324.554

> <r_qp_FISA>
   114.573

> <r_qp_PISA>
   160.082

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1083.748

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.200

> <r_qp_dip^2/V>
   0.0041800

> <r_qp_ACxDN^.5/SA>
   0.0150309

> <r_qp_glob>
   0.8515404

> <r_qp_QPpolrz>
    36.820

> <r_qp_QPlogPC16>
    10.922

> <r_qp_QPlogPoct>
    19.197

> <r_qp_QPlogPw>
    11.884

> <r_qp_QPlogPo/w>
     2.468

> <r_qp_QPlogS>
    -3.439

> <r_qp_CIQPlogS>
    -3.174

> <r_qp_QPlogHERG>
    -5.424

> <r_qp_QPPCaco>
   202.442

> <r_qp_QPlogBB>
    -0.272

> <r_qp_QPPMDCK>
    97.369

> <r_qp_QPlogKp>
    -4.842

> <r_qp_IP(eV)>
     8.489

> <r_qp_EA(eV)>
     0.549

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.343

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    82.672

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    74.390

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00171430241408456

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,299964534
                    3D
 Structure written by MMmdl.
 50 52  0  0  1  0            999 V2000
   -1.5760    4.6223    1.6648 C   0  0  0  0  0  0
   -1.2114    3.6067    0.7740 C   0  0  0  0  0  0
   -0.8021    2.3149    1.2083 C   0  0  0  0  0  0
   -0.7644    2.0570    2.5899 C   0  0  0  0  0  0
   -1.1280    3.0649    3.4814 C   0  0  0  0  0  0
   -1.5250    4.3187    3.0251 C   0  0  0  0  0  0
   -0.5027    1.5302    0.0367 C   0  0  0  0  0  0
   -0.7428    2.3564   -1.0698 C   0  0  0  0  0  0
   -1.1536    3.5873   -0.5982 N   0  0  0  0  0  0
   -0.5606    2.0622   -2.4798 C   0  0  0  0  0  0
   -1.0370    2.9965   -3.3288 N   0  0  0  0  0  0
   -0.0214    1.0207   -2.8558 O   0  0  0  0  0  0
   -0.9725    2.9386   -4.7908 C   0  0  0  0  0  0
   -1.9857    3.8865   -5.4778 C   0  0  0  0  0  0
   -1.9203    3.8530   -7.0174 C   0  0  0  0  0  0
   -0.4907    4.0587   -7.5431 C   0  0  0  0  0  0
    0.4791    3.0341   -6.9326 C   0  0  0  0  0  0
    0.4547    3.0510   -5.3915 C   0  0  0  0  0  0
   -1.8851    5.5996    1.3245 H   0  0  0  0  0  0
   -0.4583    1.0908    2.9632 H   0  0  0  0  0  0
   -1.1019    2.8704    4.5438 H   0  0  0  0  0  0
   -1.8005    5.0761    3.7443 H   0  0  0  0  0  0
   -1.3735    4.3507   -1.2210 H   0  0  0  0  0  0
   -1.3883    3.8589   -2.9405 H   0  0  0  0  0  0
   -1.3176    1.9385   -5.0659 H   0  0  0  0  0  0
   -3.0011    3.6509   -5.1557 H   0  0  0  0  0  0
   -1.7827    4.9101   -5.1583 H   0  0  0  0  0  0
   -2.3022    2.8951   -7.3741 H   0  0  0  0  0  0
   -2.5814    4.6148   -7.4329 H   0  0  0  0  0  0
   -0.4793    3.9797   -8.6308 H   0  0  0  0  0  0
   -0.1542    5.0694   -7.3065 H   0  0  0  0  0  0
    0.2173    2.0351   -7.2852 H   0  0  0  0  0  0
    1.4924    3.2241   -7.2887 H   0  0  0  0  0  0
    0.9038    3.9879   -5.0580 H   0  0  0  0  0  0
    1.0916    2.2474   -5.0196 H   0  0  0  0  0  0
   -0.0183    0.0858    0.0650 C   0  0  0  0  0  0
    1.5220   -0.0445    0.0225 C   0  0  1  0  0  0
    2.0849    0.5531    1.1763 O   0  0  0  0  0  0
    1.9997   -1.5073   -0.0554 C   0  0  0  0  0  0
    1.6317   -2.0621   -1.3118 O   0  0  0  0  0  0
    2.0242   -3.4169   -1.4693 C   0  0  0  0  0  0
   -0.4069   -0.4334    0.9425 H   0  0  0  0  0  0
   -0.4435   -0.4641   -0.7748 H   0  0  0  0  0  0
    1.9063    0.4948   -0.8450 H   0  0  0  0  0  0
    1.7738    1.4599    1.2292 H   0  0  0  0  0  0
    3.0860   -1.5492    0.0509 H   0  0  0  0  0  0
    1.5710   -2.0899    0.7627 H   0  0  0  0  0  0
    1.7125   -3.7750   -2.4505 H   0  0  0  0  0  0
    1.5589   -4.0562   -0.7173 H   0  0  0  0  0  0
    3.1076   -3.5281   -1.4019 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 44  1  0  0  0
 38 45  1  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 41 48  1  0  0  0
 41 49  1  0  0  0
 41 50  1  0  0  0
M  END
> <s_m_entry_id>
7377

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34106.3779072447

> <r_psp_Prime_Solv_GB>
-5198.0085642113

> <r_psp_Prime_Coulomb>
-26445.3295200623

> <r_psp_Prime_vdW>
-4057.25479664994

> <r_psp_Prime_Covalent>
4417.38531305916

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.36366881135

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.554136581388

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.931036836115

> <r_psp_Prime_Bond_SGB>
49979.866798023

> <r_psp_Prime_Angle_Covalent>
2224.69270944533

> <r_psp_Prime_Angle_SGB>
-21649.2394543427

> <r_psp_Prime_Torsion_Covalent>
1724.76156677771

> <r_psp_Prime_NB14_LJ>
4238.73287014817

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25607.6697499941

> <r_psp_Prime_NB14_SGB>
-15637.3871733512

> <r_psp_Prime_NBShort_LJ>
-7880.61761987906

> <r_psp_Prime_NBShort_Lipo>
-2176.36366881135

> <r_psp_Prime_NBShort_Elec>
-53073.6002306533

> <r_psp_Prime_NBShort_SGB>
18026.2123700559

> <r_psp_Prime_NBLong_LJ>
-415.370046919048

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1020.60096059689

> <r_psp_Prime_NBLong_SGB>
-1169.00188963326

> <r_psp_Prime_Self_SGB>
-34748.4592149631

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
301

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NAQEhdKFtPSF0pW0NIMl1PW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
32.431299

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,299964534-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2316

> <i_i_glide_rotatable_bonds>
8

> <r_i_docking_score>
-7.78138120620911

> <r_i_glide_ligand_efficiency>
-0.32422421692538

> <r_i_glide_ligand_efficiency_sa>
-0.935224474097038

> <r_i_glide_ligand_efficiency_ln>
-1.86244158696277

> <r_i_glide_gscore>
-7.78138120620911

> <r_i_glide_evdw>
-41.3909072875977

> <r_i_glide_ecoul>
-0.965314626693726

> <r_i_glide_energy>
-42.3562219142914

> <r_i_glide_einternal>
4.71556329727173

> <r_i_glide_emodel>
-59.1439683149339

> <i_i_glide_confnum>
55

> <i_i_glide_posenum>
201

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
299964534

> <s_rge_R1_s_m_title>
299964534

> <s_rge_R1_s_m_entry_id>
17889

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.954

> <s_rge_R1_s_m_smiles>
[*]C[C@H](O)COC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
789

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
954

> <r_rge_R1_r_sd_MW>
90.121

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
29.46

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.1114

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
C[C@H](O)COC

> <i_rge_R1_i_sd_canvasUID>
895

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
C[C@H](O)COC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
e2ecb0b9f3915d29ba788f30f550fa229df9aa79ba6aed46696b3895

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-39.6577129069628

> <r_psp_MMGBSA_dG_Bind_Coulomb>
1.97280468973258

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.41953692892457

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.456531498207028

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.0884729286718

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
21.9279589463586

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.4330090450039

> <r_psp_Lig_Strain_Energy>
9.40999724138851

> <r_psp_Lig_Strain_Coulomb>
-1.41565128539214

> <r_psp_Lig_Strain_Covalent>
6.41973779703651

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.156685907728007

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.654378374676355

> <r_psp_Lig_Strain_vdW>
3.90821826279575

> <r_psp_Ligand_Energy>
28.5308463960521

> <r_psp_Ligand_Coulomb>
11.6134891909387

> <r_psp_Ligand_Covalent>
20.5592503088232

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.75056354520078

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-13.3847427950659

> <r_psp_Ligand_vdW>
11.4934132365568

> <r_psp_Complex_Energy>
-34106.3779072447

> <r_psp_Complex_Coulomb>
-26445.3295200623

> <r_psp_Complex_Covalent>
4417.38531305916

> <r_psp_Complex_Hbond>
-550.554136581388

> <r_psp_Complex_Lipo>
-2176.36366881135

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5198.0085642113

> <r_psp_Complex_vdW>
-4057.25479664994

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.0677101483016

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
3.38845597508407

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.4565314982068

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.9317870209388

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
21.2735805716839

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.3412273078038

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.65240470445679

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.47860705668518

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.49191047250346

> <r_i_glide_lipo>
-4.65366773673487

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.94697793377813

> <r_i_glide_erotb>
1.03360702268783

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2071

> <s_rge_R1_s_st_Chirality_1>
2_S_3_4_1_10

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   330.426

> <r_qp_dipole>
     6.513

> <r_qp_SASA>
   656.453

> <r_qp_FOSA>
   409.047

> <r_qp_FISA>
    76.970

> <r_qp_PISA>
   170.436

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1138.607

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.900

> <r_qp_dip^2/V>
   0.0372578

> <r_qp_ACxDN^.5/SA>
   0.0155672

> <r_qp_glob>
   0.8032996

> <r_qp_QPpolrz>
    36.546

> <r_qp_QPlogPC16>
    11.215

> <r_qp_QPlogPoct>
    19.463

> <r_qp_QPlogPw>
    11.643

> <r_qp_QPlogPo/w>
     3.308

> <r_qp_QPlogS>
    -4.779

> <r_qp_CIQPlogS>
    -4.004

> <r_qp_QPlogHERG>
    -5.528

> <r_qp_QPPCaco>
  1844.996

> <r_qp_QPlogBB>
    -0.654

> <r_qp_QPPMDCK>
   959.090

> <r_qp_QPlogKp>
    -1.666

> <r_qp_IP(eV)>
     8.485

> <r_qp_EA(eV)>
     0.508

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.169

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    78.014

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.118590719608793

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,299964534
                    3D
 Structure written by MMmdl.
 50 52  0  0  1  0            999 V2000
    3.3599   -4.4809    1.3700 C   0  0  0  0  0  0
    2.8597   -3.4161    0.6122 C   0  0  0  0  0  0
    2.4199   -2.1984    1.2064 C   0  0  0  0  0  0
    2.4964   -2.0618    2.6022 C   0  0  0  0  0  0
    2.9989   -3.1195    3.3582 C   0  0  0  0  0  0
    3.4193   -4.3009    2.7524 C   0  0  0  0  0  0
    1.9589   -1.3567    0.1390 C   0  0  0  0  0  0
    2.1934   -2.0274   -1.0646 C   0  0  0  0  0  0
    2.6769   -3.2779   -0.7471 N   0  0  0  0  0  0
    1.8797   -1.6454   -2.4204 C   0  0  0  0  0  0
    1.7715   -0.3173   -2.6094 N   0  0  0  0  0  0
    1.7403   -2.4839   -3.3131 O   0  0  0  0  0  0
    1.3900    0.3473   -3.8554 C   0  0  0  0  0  0
   -0.1055    0.1814   -4.2367 C   0  0  0  0  0  0
   -0.5108    0.9493   -5.5099 C   0  0  0  0  0  0
   -0.0819    2.4243   -5.4629 C   0  0  0  0  0  0
    1.4275    2.5548   -5.2043 C   0  0  0  0  0  0
    1.8631    1.8202   -3.9216 C   0  0  0  0  0  0
    3.6900   -5.4029    0.9141 H   0  0  0  0  0  0
    2.1688   -1.1536    3.0865 H   0  0  0  0  0  0
    3.0615   -3.0226    4.4323 H   0  0  0  0  0  0
    3.8018   -5.0998    3.3707 H   0  0  0  0  0  0
    2.8790   -3.9647   -1.4596 H   0  0  0  0  0  0
    1.8568    0.2801   -1.7995 H   0  0  0  0  0  0
    1.9479   -0.1463   -4.6556 H   0  0  0  0  0  0
   -0.3505   -0.8739   -4.3649 H   0  0  0  0  0  0
   -0.7209    0.5500   -3.4142 H   0  0  0  0  0  0
   -0.0583    0.4695   -6.3790 H   0  0  0  0  0  0
   -1.5896    0.8814   -5.6549 H   0  0  0  0  0  0
   -0.3428    2.9176   -6.4000 H   0  0  0  0  0  0
   -0.6354    2.9431   -4.6786 H   0  0  0  0  0  0
    1.9769    2.1507   -6.0561 H   0  0  0  0  0  0
    1.7031    3.6081   -5.1394 H   0  0  0  0  0  0
    1.4469    2.3651   -3.0727 H   0  0  0  0  0  0
    2.9488    1.8721   -3.8280 H   0  0  0  0  0  0
   -0.6215   -0.4226    1.5679 C   0  0  0  0  0  0
    0.0107   -0.0398    0.2155 C   0  0  2  0  0  0
    1.4374   -0.0976    0.2922 O   0  0  0  0  0  0
   -0.3578    1.3857   -0.2320 C   0  0  0  0  0  0
   -1.7575    1.4731   -0.4649 O   0  0  0  0  0  0
   -2.1663    2.7316   -0.9777 C   0  0  0  0  0  0
   -1.7082   -0.3405    1.5334 H   0  0  0  0  0  0
   -0.2635    0.2240    2.3695 H   0  0  0  0  0  0
   -0.3855   -1.4515    1.8392 H   0  0  0  0  0  0
   -0.3573   -0.7231   -0.5545 H   0  0  0  0  0  0
   -0.0507    2.1130    0.5220 H   0  0  0  0  0  0
    0.1772    1.6226   -1.1529 H   0  0  0  0  0  0
   -3.2474    2.7337   -1.1155 H   0  0  0  0  0  0
   -1.7058    2.9337   -1.9464 H   0  0  0  0  0  0
   -1.9144    3.5431   -0.2934 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 45  1  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 41 48  1  0  0  0
 41 49  1  0  0  0
 41 50  1  0  0  0
M  END
> <s_m_entry_id>
7547

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34108.7998649369

> <r_psp_Prime_Solv_GB>
-5193.68421041172

> <r_psp_Prime_Coulomb>
-26455.5767939221

> <r_psp_Prime_vdW>
-4057.91254632452

> <r_psp_Prime_Covalent>
4421.00222956509

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.19945693772

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.176552918446

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.604278411376

> <r_psp_Prime_Bond_SGB>
49972.9765285546

> <r_psp_Prime_Angle_Covalent>
2227.42721226648

> <r_psp_Prime_Angle_SGB>
-21649.6294656801

> <r_psp_Prime_Torsion_Covalent>
1725.97073888723

> <r_psp_Prime_NB14_LJ>
4239.32976444614

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25577.2120004304

> <r_psp_Prime_NB14_SGB>
-15628.4682302808

> <r_psp_Prime_NBShort_LJ>
-7882.41169388899

> <r_psp_Prime_NBShort_Lipo>
-2176.19945693772

> <r_psp_Prime_NBShort_Elec>
-53049.408800673

> <r_psp_Prime_NBShort_SGB>
18023.2195656636

> <r_psp_Prime_NBLong_LJ>
-414.830616881676

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.62000632057

> <r_psp_Prime_NBLong_SGB>
-1168.27805961859

> <r_psp_Prime_Self_SGB>
-34743.5045490504

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
471

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE9bQ0BASF0oW0NIM10pW0NIMl1PW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
33.247721

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,299964534-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2318

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.92379851785557

> <r_i_glide_ligand_efficiency>
-0.330158271577315

> <r_i_glide_ligand_efficiency_sa>
-0.952341249622775

> <r_i_glide_ligand_efficiency_ln>
-1.89652858474437

> <r_i_glide_gscore>
-7.92379851785557

> <r_i_glide_evdw>
-41.7317237854004

> <r_i_glide_ecoul>
-1.22931146621704

> <r_i_glide_energy>
-42.9610352516174

> <r_i_glide_einternal>
9.3173713684082

> <r_i_glide_emodel>
-59.7063910664031

> <i_i_glide_confnum>
72

> <i_i_glide_posenum>
210

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
299964534

> <s_rge_R1_s_m_title>
299964534

> <s_rge_R1_s_m_entry_id>
17890

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.954

> <s_rge_R1_s_m_smiles>
[*]O[C@@H](C)COC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
789

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
954

> <r_rge_R1_r_sd_MW>
90.121

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
29.46

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.1114

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
C[C@H](O)COC

> <i_rge_R1_i_sd_canvasUID>
895

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
C[C@H](O)COC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
f1988db9f22f691d6d0360c7fab5cf726abf4ee634a38fd7dc6f8e7f

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-43.3362496138434

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.06550533790505

> <r_psp_MMGBSA_dG_Bind_Covalent>
7.57335599637281

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0789478352648985

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.8616147865459

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
25.3804432629768

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.2839809133707

> <r_psp_Lig_Strain_Energy>
10.5342101167066

> <r_psp_Lig_Strain_Coulomb>
1.06020244191379

> <r_psp_Lig_Strain_Covalent>
7.57355686448604

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0587492602613917

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.06894238059553

> <r_psp_Lig_Strain_vdW>
3.02814245116368

> <r_psp_Ligand_Energy>
29.7874254106913

> <r_psp_Ligand_Coulomb>
9.40452535884902

> <r_psp_Ligand_Covalent>
23.0223477473035

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.81320981369336

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.5128733121112

> <r_psp_Ligand_vdW>
11.6866354303432

> <r_psp_Complex_Energy>
-34108.7998649369

> <r_psp_Complex_Coulomb>
-26455.5767939221

> <r_psp_Complex_Covalent>
4421.00222956509

> <r_psp_Complex_Hbond>
-550.176552918446

> <r_psp_Complex_Lipo>
-2176.19945693772

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5193.68421041172

> <r_psp_Complex_vdW>
-4057.91254632452

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-53.8704597304968

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-7.1257077798582

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0789478352646711

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.8028655262797

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
26.4493856435747

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.3121233645388

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.80567706724347

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.70851560086521

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.3723531035105

> <r_i_glide_lipo>
-4.80205533946384

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.85721917633407

> <r_i_glide_erotb>
1.03360702268783

> <r_i_glide_esite>
-0.027148115542916

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1937

> <s_rge_R1_s_st_Chirality_1>
2_S_3_4_1_10

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   330.426

> <r_qp_dipole>
     2.984

> <r_qp_SASA>
   588.631

> <r_qp_FOSA>
   357.954

> <r_qp_FISA>
    60.598

> <r_qp_PISA>
   170.078

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1081.120

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.950

> <r_qp_dip^2/V>
   0.0082345

> <r_qp_ACxDN^.5/SA>
   0.0118926

> <r_qp_glob>
   0.8654420

> <r_qp_QPpolrz>
    34.884

> <r_qp_QPlogPC16>
    10.395

> <r_qp_QPlogPoct>
    16.681

> <r_qp_QPlogPw>
     9.186

> <r_qp_QPlogPo/w>
     3.645

> <r_qp_QPlogS>
    -4.189

> <r_qp_CIQPlogS>
    -4.412

> <r_qp_QPlogHERG>
    -4.520

> <r_qp_QPPCaco>
  2637.850

> <r_qp_QPlogBB>
    -0.337

> <r_qp_QPPMDCK>
  1411.469

> <r_qp_QPlogKp>
    -1.461

> <r_qp_IP(eV)>
     8.414

> <r_qp_EA(eV)>
     0.527

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.324

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    63.782

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.739997896311732

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,299964534
                    3D
 Structure written by MMmdl.
 50 52  0  0  1  0            999 V2000
   -1.5345    4.5113    1.6144 C   0  0  0  0  0  0
   -1.1894    3.5213    0.6878 C   0  0  0  0  0  0
   -0.7589    2.2226    1.0764 C   0  0  0  0  0  0
   -0.6777    1.9302    2.4493 C   0  0  0  0  0  0
   -1.0209    2.9125    3.3767 C   0  0  0  0  0  0
   -1.4400    4.1744    2.9645 C   0  0  0  0  0  0
   -0.4904    1.4686   -0.1226 C   0  0  0  0  0  0
   -0.7645    2.3226   -1.2019 C   0  0  0  0  0  0
   -1.1721    3.5365   -0.6852 N   0  0  0  0  0  0
   -0.6270    2.0722   -2.6266 C   0  0  0  0  0  0
   -1.0872    3.0533   -3.4312 N   0  0  0  0  0  0
   -0.1321    1.0289   -3.0539 O   0  0  0  0  0  0
   -1.0537    3.0514   -4.8958 C   0  0  0  0  0  0
   -2.0229    4.0837   -5.5225 C   0  0  0  0  0  0
   -1.9884    4.1143   -7.0636 C   0  0  0  0  0  0
   -0.5592    4.2553   -7.6117 C   0  0  0  0  0  0
    0.3582    3.1506   -7.0640 C   0  0  0  0  0  0
    0.3655    3.1073   -5.5234 C   0  0  0  0  0  0
   -1.8600    5.4944    1.3076 H   0  0  0  0  0  0
   -0.3547    0.9568    2.7879 H   0  0  0  0  0  0
   -0.9611    2.6918    4.4325 H   0  0  0  0  0  0
   -1.6985    4.9118    3.7105 H   0  0  0  0  0  0
   -1.4166    4.3139   -1.2808 H   0  0  0  0  0  0
   -1.4005    3.9116   -3.0035 H   0  0  0  0  0  0
   -1.4605    2.0838   -5.2015 H   0  0  0  0  0  0
   -3.0444    3.8934   -5.1895 H   0  0  0  0  0  0
   -1.7540    5.0793   -5.1654 H   0  0  0  0  0  0
   -2.4357    3.1986   -7.4534 H   0  0  0  0  0  0
   -2.6082    4.9331   -7.4317 H   0  0  0  0  0  0
   -0.5736    4.2201   -8.7018 H   0  0  0  0  0  0
   -0.1570    5.2333   -7.3426 H   0  0  0  0  0  0
    0.0297    2.1843   -7.4499 H   0  0  0  0  0  0
    1.3739    3.2938   -7.4346 H   0  0  0  0  0  0
    0.8727    4.0040   -5.1641 H   0  0  0  0  0  0
    0.9643    2.2559   -5.1977 H   0  0  0  0  0  0
    0.0015    0.0256   -0.1282 C   0  0  0  0  0  0
    1.5165   -0.1023    0.1531 C   0  0  2  0  0  0
    2.2753    0.5682   -0.8366 O   0  0  0  0  0  0
    2.0009   -1.5617    0.2708 C   0  0  0  0  0  0
    1.7281   -2.2765   -0.9294 O   0  0  0  0  0  0
    2.1782   -3.6218   -0.9039 C   0  0  0  0  0  0
   -0.5447   -0.5434    0.6254 H   0  0  0  0  0  0
   -0.2394   -0.4804   -1.0623 H   0  0  0  0  0  0
    1.7349    0.3957    1.0990 H   0  0  0  0  0  0
    1.9066    1.4460   -0.9575 H   0  0  0  0  0  0
    3.0706   -1.5828    0.4894 H   0  0  0  0  0  0
    1.4886   -2.0471    1.1037 H   0  0  0  0  0  0
    1.9290   -4.1061   -1.8480 H   0  0  0  0  0  0
    1.7013   -4.1875   -0.1021 H   0  0  0  0  0  0
    3.2604   -3.6768   -0.7764 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 44  1  0  0  0
 38 45  1  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 41 48  1  0  0  0
 41 49  1  0  0  0
 41 50  1  0  0  0
M  END
> <s_m_entry_id>
7390

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34114.9370850508

> <r_psp_Prime_Solv_GB>
-5189.04928342748

> <r_psp_Prime_Coulomb>
-26460.2521218916

> <r_psp_Prime_vdW>
-4058.19455303151

> <r_psp_Prime_Covalent>
4415.95592222739

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.47311606929

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.671398870714

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.902017413497

> <r_psp_Prime_Bond_SGB>
49982.2053077914

> <r_psp_Prime_Angle_Covalent>
2223.28797397506

> <r_psp_Prime_Angle_SGB>
-21649.441152269

> <r_psp_Prime_Torsion_Covalent>
1724.76593083883

> <r_psp_Prime_NB14_LJ>
4239.63090176942

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25610.4265941436

> <r_psp_Prime_NB14_SGB>
-15637.7384911058

> <r_psp_Prime_NBShort_LJ>
-7883.1152629576

> <r_psp_Prime_NBShort_Lipo>
-2176.47311606929

> <r_psp_Prime_NBShort_Elec>
-53087.4796748482

> <r_psp_Prime_NBShort_SGB>
18031.6947897716

> <r_psp_Prime_NBLong_LJ>
-414.71019184333

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.80095881294

> <r_psp_Prime_NBLong_SGB>
-1164.91863981919

> <r_psp_Prime_Self_SGB>
-34750.8510977965

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
314

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NASF0oW09IXSlbQ0gyXU9bQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF0zW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTM=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.167389

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,299964534-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2317

> <i_i_glide_rotatable_bonds>
8

> <r_i_docking_score>
-8.15318031408851

> <r_i_glide_ligand_efficiency>
-0.339715846420354

> <r_i_glide_ligand_efficiency_sa>
-0.979910066014678

> <r_i_glide_ligand_efficiency_ln>
-1.95143017422768

> <r_i_glide_gscore>
-8.15318031408851

> <r_i_glide_evdw>
-41.4084281921387

> <r_i_glide_ecoul>
-2.88686466217041

> <r_i_glide_energy>
-44.2952928543091

> <r_i_glide_einternal>
6.85780191421509

> <r_i_glide_emodel>
-62.4123021748907

> <i_i_glide_confnum>
109

> <i_i_glide_posenum>
149

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
299964534

> <s_rge_R1_s_m_title>
299964534

> <s_rge_R1_s_m_entry_id>
17889

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.954

> <s_rge_R1_s_m_smiles>
[*]C[C@H](O)COC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
789

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
954

> <r_rge_R1_r_sd_MW>
90.121

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
29.46

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.1114

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
C[C@H](O)COC

> <i_rge_R1_i_sd_canvasUID>
895

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
C[C@H](O)COC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
e8964934f646facefd57d8670144b8140dd839a9086096baf3c066a1

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-44.742178642693

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.08134779265674

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.29760951940261

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.57379378753285

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.2497064597369

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
27.1806779505478

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.3156180726264

> <r_psp_Lig_Strain_Energy>
10.9956664673693

> <r_psp_Lig_Strain_Coulomb>
3.12907352556529

> <r_psp_Lig_Strain_Covalent>
5.29781038751643

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.171968119504603

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.52641701299663

> <r_psp_Lig_Strain_vdW>
4.26716768678883

> <r_psp_Ligand_Energy>
25.0561343257043

> <r_psp_Ligand_Coulomb>
4.74503984403611

> <r_psp_Ligand_Covalent>
20.2517868865739

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.69877727207435

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.67818101543531

> <r_psp_Ligand_vdW>
11.4362658826039

> <r_psp_Complex_Energy>
-34114.9370850508

> <r_psp_Complex_Coulomb>
-26460.2521218916

> <r_psp_Complex_Covalent>
4415.95592222739

> <r_psp_Complex_Hbond>
-550.671398870714

> <r_psp_Complex_Lipo>
-2176.47311606929

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.04928342748

> <r_psp_Complex_vdW>
-4058.19455303151

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-55.7378451100085

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-9.21042131826107

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.573793787532622

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.0777383402274

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.7070949635463

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.5827857594199

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.86425744344554

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.79638616516831

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.7088564339936

> <r_i_glide_lipo>
-4.66509033857573

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.01824588926811

> <r_i_glide_erotb>
1.03360702268783

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1661

> <s_rge_R1_s_st_Chirality_1>
2_S_3_4_1_10

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   330.426

> <r_qp_dipole>
     6.729

> <r_qp_SASA>
   659.079

> <r_qp_FOSA>
   409.832

> <r_qp_FISA>
    76.622

> <r_qp_PISA>
   172.626

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1142.178

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.900

> <r_qp_dip^2/V>
   0.0396479

> <r_qp_ACxDN^.5/SA>
   0.0155051

> <r_qp_glob>
   0.8017706

> <r_qp_QPpolrz>
    36.710

> <r_qp_QPlogPC16>
    11.264

> <r_qp_QPlogPoct>
    19.549

> <r_qp_QPlogPw>
    11.662

> <r_qp_QPlogPo/w>
     3.333

> <r_qp_QPlogS>
    -4.823

> <r_qp_CIQPlogS>
    -4.004

> <r_qp_QPlogHERG>
    -5.563

> <r_qp_QPPCaco>
  1859.077

> <r_qp_QPlogBB>
    -0.653

> <r_qp_QPPMDCK>
   967.005

> <r_qp_QPlogKp>
    -1.651

> <r_qp_IP(eV)>
     8.513

> <r_qp_EA(eV)>
     0.534

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.176

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    77.582

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.110819709778127

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,299966580
                    3D
 Structure written by MMmdl.
 52 55  0  0  1  0            999 V2000
   -3.4726   -1.4557    0.0423 C   0  0  0  0  0  0
   -2.3042   -0.6862    0.0152 C   0  0  0  0  0  0
   -1.0042   -1.2664    0.0090 C   0  0  0  0  0  0
   -0.8988   -2.6687    0.0302 C   0  0  0  0  0  0
   -2.0600   -3.4387    0.0589 C   0  0  0  0  0  0
   -3.3176   -2.8418    0.0645 C   0  0  0  0  0  0
   -0.0454   -0.1892   -0.0214 C   0  0  0  0  0  0
   -0.7838    1.0070   -0.0246 C   0  0  0  0  0  0
   -2.1209    0.6759   -0.0121 N   0  0  0  0  0  0
   -0.3583    2.3944   -0.0685 C   0  0  0  0  0  0
    0.9723    2.5835    0.0064 N   0  0  0  0  0  0
   -1.1738    3.3159   -0.1505 O   0  0  0  0  0  0
    1.6737    3.8662   -0.0265 C   0  0  0  0  0  0
    3.1135    3.7710    0.5342 C   0  0  0  0  0  0
    3.8865    5.1033    0.4868 C   0  0  0  0  0  0
    3.8525    5.7450   -0.9095 C   0  0  0  0  0  0
    2.4082    5.9336   -1.4012 C   0  0  0  0  0  0
    1.6066    4.6170   -1.3835 C   0  0  0  0  0  0
   -4.4545   -1.0057    0.0467 H   0  0  0  0  0  0
    0.0684   -3.1494    0.0249 H   0  0  0  0  0  0
   -1.9836   -4.5161    0.0766 H   0  0  0  0  0  0
   -4.1963   -3.4698    0.0863 H   0  0  0  0  0  0
   -2.8411    1.3840   -0.0204 H   0  0  0  0  0  0
    1.5601    1.7622   -0.0136 H   0  0  0  0  0  0
    1.1527    4.5140    0.6833 H   0  0  0  0  0  0
    3.0948    3.4017    1.5607 H   0  0  0  0  0  0
    3.6729    3.0410   -0.0536 H   0  0  0  0  0  0
    3.4576    5.7949    1.2136 H   0  0  0  0  0  0
    4.9201    4.9427    0.7961 H   0  0  0  0  0  0
    4.3668    6.7066   -0.8890 H   0  0  0  0  0  0
    4.4017    5.1192   -1.6147 H   0  0  0  0  0  0
    1.9055    6.6690   -0.7711 H   0  0  0  0  0  0
    2.4111    6.3515   -2.4087 H   0  0  0  0  0  0
    2.0086    3.9689   -2.1639 H   0  0  0  0  0  0
    0.5712    4.8293   -1.6526 H   0  0  0  0  0  0
    4.1365   -0.8625    2.3516 O   0  0  0  0  0  0
    3.4960   -0.3566    1.1990 C   0  0  1  0  0  0
    4.2391   -0.7852   -0.0767 C   0  0  0  0  0  0
    3.4590   -0.3426   -1.3224 C   0  0  0  0  0  0
    1.9785   -0.7699   -1.2724 C   0  0  0  0  0  0
    1.3105   -0.3291   -0.0416 N   0  0  0  0  0  0
    2.0123   -0.7886    1.1641 C   0  0  0  0  0  0
    3.5453    0.7314    1.2688 H   0  0  0  0  0  0
    3.7448   -0.4491    3.1244 H   0  0  0  0  0  0
    5.2421   -0.3564   -0.0954 H   0  0  0  0  0  0
    4.3646   -1.8693   -0.0893 H   0  0  0  0  0  0
    3.5240    0.7373   -1.4644 H   0  0  0  0  0  0
    3.9250   -0.7726   -2.2094 H   0  0  0  0  0  0
    1.4641   -0.3238   -2.1252 H   0  0  0  0  0  0
    1.8748   -1.8515   -1.3735 H   0  0  0  0  0  0
    1.9189   -1.8742    1.2262 H   0  0  0  0  0  0
    1.5085   -0.3806    2.0420 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 37 43  1  0  0  0
 38 39  1  0  0  0
 38 45  1  0  0  0
 38 46  1  0  0  0
 39 40  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
 41 42  1  0  0  0
 42 51  1  0  0  0
 42 52  1  0  0  0
M  END
> <s_m_entry_id>
7177

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34114.8706736744

> <r_psp_Prime_Solv_GB>
-5190.14339436068

> <r_psp_Prime_Coulomb>
-26466.9294951882

> <r_psp_Prime_vdW>
-4051.18883419987

> <r_psp_Prime_Covalent>
4417.60702383699

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.33182369463

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.631616080437

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.349443053496

> <r_psp_Prime_Bond_SGB>
49976.6157914397

> <r_psp_Prime_Angle_Covalent>
2226.84075105647

> <r_psp_Prime_Angle_SGB>
-21651.9286207564

> <r_psp_Prime_Torsion_Covalent>
1723.41682972702

> <r_psp_Prime_NB14_LJ>
4243.32403747485

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25561.2960352034

> <r_psp_Prime_NB14_SGB>
-15623.2858811658

> <r_psp_Prime_NBShort_LJ>
-7879.67983107448

> <r_psp_Prime_NBShort_Lipo>
-2177.33182369463

> <r_psp_Prime_NBShort_Elec>
-53048.1911709239

> <r_psp_Prime_NBShort_SGB>
18020.8249364414

> <r_psp_Prime_NBLong_LJ>
-414.833040600241

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.96564053235

> <r_psp_Prime_NBLong_SGB>
-1165.2387398822

> <r_psp_Prime_Self_SGB>
-34747.1308804374

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
101

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W09IXVtDQEhdMVtDSDJdW0NIMl1bQ0gyXU4oW0NIMl0xKWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0160

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0160

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
29.221535

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,299966580-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
820

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-9.01999599276894

> <r_i_glide_ligand_efficiency>
-0.360799839710757

> <r_i_glide_ligand_efficiency_sa>
-1.05498513012666

> <r_i_glide_ligand_efficiency_ln>
-2.13800935775367

> <r_i_glide_gscore>
-9.01999599276894

> <r_i_glide_evdw>
-44.4702911376953

> <r_i_glide_ecoul>
-1.71238899230957

> <r_i_glide_energy>
-46.1826801300049

> <r_i_glide_einternal>
3.58210253715515

> <r_i_glide_emodel>
-66.535872803396

> <i_i_glide_confnum>
99

> <i_i_glide_posenum>
40

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
299966580

> <s_rge_R1_s_m_title>
299966580

> <s_rge_R1_s_m_entry_id>
16596

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.332

> <s_rge_R1_s_m_smiles>
[*]N(C1)CCCC1O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
244

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
332

> <r_rge_R1_r_sd_MW>
101.1469

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
32.26

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.2655

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OC1CCCNC1

> <i_rge_R1_i_sd_canvasUID>
277

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OC1CCCNC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
916a6a6b1740534111b83f62a0aaa66dd607083191e9c3cebb064c67

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-41.0283244652092

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.16962622336359

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.69375916446097

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.534010997256246

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.1939213446781

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
26.5430577891648

> <r_psp_MMGBSA_dG_Bind_vdW>
-41.3675828534524

> <r_psp_Lig_Strain_Energy>
8.09986145398233

> <r_psp_Lig_Strain_Coulomb>
1.16648311777338

> <r_psp_Lig_Strain_Covalent>
4.69396003257395

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0875931823683229

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.222176403223983

> <r_psp_Lig_Strain_vdW>
2.54918788922733

> <r_psp_Ligand_Energy>
21.4086915246139

> <r_psp_Ligand_Coulomb>
-2.84405502185174

> <r_psp_Ligand_Covalent>
22.5067388511149

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.61327001247511

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.1346717872502

> <r_psp_Ligand_vdW>
13.493949495076

> <r_psp_Complex_Energy>
-34114.8706736744

> <r_psp_Complex_Coulomb>
-26466.9294951882

> <r_psp_Complex_Covalent>
4417.60702383699

> <r_psp_Complex_Hbond>
-550.631616080437

> <r_psp_Complex_Lipo>
-2177.33182369463

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.14339436068

> <r_psp_Complex_vdW>
-4051.18883419987

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.1281859191367

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.33610934117678

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.534010997256019

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.1063281623046

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
26.7652341923904

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-43.9167707426845

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.64113297860837

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.46169946791255

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.72494241792264

> <r_i_glide_lipo>
-4.89329944121626

> <r_i_glide_hbond>
-0.0426941245225491

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.25379450091057

> <r_i_glide_erotb>
0.650164979611641

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
300

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   341.452

> <r_qp_dipole>
     1.676

> <r_qp_SASA>
   611.195

> <r_qp_FOSA>
   337.428

> <r_qp_FISA>
   110.546

> <r_qp_PISA>
   163.221

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1116.505

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.200

> <r_qp_dip^2/V>
   0.0025169

> <r_qp_ACxDN^.5/SA>
   0.0147362

> <r_qp_glob>
   0.8515811

> <r_qp_QPpolrz>
    38.161

> <r_qp_QPlogPC16>
    11.221

> <r_qp_QPlogPoct>
    19.640

> <r_qp_QPlogPw>
    11.906

> <r_qp_QPlogPo/w>
     2.700

> <r_qp_QPlogS>
    -3.637

> <r_qp_CIQPlogS>
    -3.439

> <r_qp_QPlogHERG>
    -5.438

> <r_qp_QPPCaco>
   221.050

> <r_qp_QPlogBB>
    -0.235

> <r_qp_QPPMDCK>
   107.078

> <r_qp_QPlogKp>
    -4.756

> <r_qp_IP(eV)>
     8.467

> <r_qp_EA(eV)>
     0.535

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.426

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    84.715

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    73.009

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
11

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0013801411164455

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,299966580
                    3D
 Structure written by MMmdl.
 52 55  0  0  1  0            999 V2000
   -3.5152   -1.4328    0.0425 C   0  0  0  0  0  0
   -2.3431   -0.6693    0.0127 C   0  0  0  0  0  0
   -1.0457   -1.2552    0.0298 C   0  0  0  0  0  0
   -0.9469   -2.6573    0.0779 C   0  0  0  0  0  0
   -2.1119   -3.4214    0.1088 C   0  0  0  0  0  0
   -3.3666   -2.8189    0.0915 C   0  0  0  0  0  0
   -0.0818   -0.1829   -0.0114 C   0  0  0  0  0  0
   -0.8150    1.0164   -0.0410 C   0  0  0  0  0  0
   -2.1534    0.6913   -0.0375 N   0  0  0  0  0  0
   -0.3829    2.4009   -0.1049 C   0  0  0  0  0  0
    0.9466    2.5861   -0.0063 N   0  0  0  0  0  0
   -1.1927    3.3236   -0.2208 O   0  0  0  0  0  0
    1.6543    3.8651   -0.0463 C   0  0  0  0  0  0
    3.0874    3.7695    0.5315 C   0  0  0  0  0  0
    3.8689    5.0965    0.4768 C   0  0  0  0  0  0
    3.8505    5.7260   -0.9253 C   0  0  0  0  0  0
    2.4116    5.9156   -1.4322 C   0  0  0  0  0  0
    1.6060    4.6017   -1.4115 C   0  0  0  0  0  0
   -4.4948   -0.9784    0.0283 H   0  0  0  0  0  0
    0.0181   -3.1418    0.0911 H   0  0  0  0  0  0
   -2.0404   -4.4986    0.1463 H   0  0  0  0  0  0
   -4.2487   -3.4422    0.1162 H   0  0  0  0  0  0
   -2.8704    1.4020   -0.0660 H   0  0  0  0  0  0
    1.5311    1.7622    0.0005 H   0  0  0  0  0  0
    1.1274    4.5224    0.6501 H   0  0  0  0  0  0
    3.0554    3.4125    1.5620 H   0  0  0  0  0  0
    3.6490    3.0295   -0.0416 H   0  0  0  0  0  0
    3.4391    5.7979    1.1935 H   0  0  0  0  0  0
    4.8992    4.9324    0.7955 H   0  0  0  0  0  0
    4.3680    6.6858   -0.9082 H   0  0  0  0  0  0
    4.4038    5.0920   -1.6201 H   0  0  0  0  0  0
    1.9057    6.6572   -0.8121 H   0  0  0  0  0  0
    2.4254    6.3258   -2.4427 H   0  0  0  0  0  0
    2.0161    3.9444   -2.1799 H   0  0  0  0  0  0
    0.5747    4.8140   -1.6962 H   0  0  0  0  0  0
    4.0516   -0.9182   -2.4556 O   0  0  0  0  0  0
    3.4349   -0.3992   -1.2961 C   0  0  2  0  0  0
    4.1999   -0.8150   -0.0293 C   0  0  0  0  0  0
    3.4487   -0.3443    1.2234 C   0  0  0  0  0  0
    1.9622   -0.7541    1.2082 C   0  0  0  0  0  0
    1.2734   -0.3293   -0.0171 N   0  0  0  0  0  0
    1.9475   -0.8128   -1.2291 C   0  0  0  0  0  0
    3.4986    0.6876   -1.3761 H   0  0  0  0  0  0
    4.4353   -1.7714   -2.2407 H   0  0  0  0  0  0
    4.3135   -1.9001   -0.0009 H   0  0  0  0  0  0
    5.2076   -0.3972   -0.0368 H   0  0  0  0  0  0
    3.9263   -0.7664    2.1082 H   0  0  0  0  0  0
    3.5295    0.7367    1.3482 H   0  0  0  0  0  0
    1.8478   -1.8320    1.3327 H   0  0  0  0  0  0
    1.4695   -0.2853    2.0618 H   0  0  0  0  0  0
    1.4333   -0.4088   -2.1031 H   0  0  0  0  0  0
    1.8395   -1.8977   -1.2761 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 37 43  1  0  0  0
 38 39  1  0  0  0
 38 45  1  0  0  0
 38 46  1  0  0  0
 39 40  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
 41 42  1  0  0  0
 42 51  1  0  0  0
 42 52  1  0  0  0
M  END
> <s_m_entry_id>
7178

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34123.8108783883

> <r_psp_Prime_Solv_GB>
-5192.56389054332

> <r_psp_Prime_Coulomb>
-26471.1002628666

> <r_psp_Prime_vdW>
-4056.64673812359

> <r_psp_Prime_Covalent>
4420.07497615489

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.16917598362

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.153253038534

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.064995658306

> <r_psp_Prime_Bond_SGB>
49975.1781882623

> <r_psp_Prime_Angle_Covalent>
2227.3338431745

> <r_psp_Prime_Angle_SGB>
-21653.052131729

> <r_psp_Prime_Torsion_Covalent>
1724.67613732208

> <r_psp_Prime_NB14_LJ>
4242.14474126924

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25554.5354806323

> <r_psp_Prime_NB14_SGB>
-15619.8399992688

> <r_psp_Prime_NBShort_LJ>
-7883.93113933821

> <r_psp_Prime_NBShort_Lipo>
-2177.16917598362

> <r_psp_Prime_NBShort_Elec>
-53044.9474236137

> <r_psp_Prime_NBShort_SGB>
18017.7182905336

> <r_psp_Prime_NBLong_LJ>
-414.860340054625

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.31168011478

> <r_psp_Prime_NBLong_SGB>
-1167.23782113397

> <r_psp_Prime_Self_SGB>
-34745.3304172075

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
102

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W09IXVtDQEBIXTFbQ0gyXVtDSDJdW0NIMl1OKFtDSDJdMSljKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0160

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0160

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
29.34409

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,299966580-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
821

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.90068232058121

> <r_i_glide_ligand_efficiency>
-0.356027292823249

> <r_i_glide_ligand_efficiency_sa>
-1.0410301183861

> <r_i_glide_ligand_efficiency_ln>
-2.10972844190295

> <r_i_glide_gscore>
-8.90068232058121

> <r_i_glide_evdw>
-45.6036758422852

> <r_i_glide_ecoul>
-0.622614324092865

> <r_i_glide_energy>
-46.226290166378

> <r_i_glide_einternal>
4.77337265014648

> <r_i_glide_emodel>
-59.2849515864288

> <i_i_glide_confnum>
140

> <i_i_glide_posenum>
359

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
299966580

> <s_rge_R1_s_m_title>
299966580

> <s_rge_R1_s_m_entry_id>
16596

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.332

> <s_rge_R1_s_m_smiles>
[*]N(C1)CCCC1O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
244

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
332

> <r_rge_R1_r_sd_MW>
101.1469

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
32.26

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.2655

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OC1CCCNC1

> <i_rge_R1_i_sd_canvasUID>
277

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OC1CCCNC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
6ae4cb9f2aa76d0de8d283320b4952b800d30d7d0f34bc4af4b7504e

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-42.8868210366127

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-1.34064957938244

> <r_psp_MMGBSA_dG_Bind_Covalent>
7.58834904566447

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0556479553532654

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.8731774795046

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
22.819948865681

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.0256439336322

> <r_psp_Lig_Strain_Energy>
11.9587103738056

> <r_psp_Lig_Strain_Coulomb>
3.42241996767361

> <r_psp_Lig_Strain_Covalent>
7.58854991377767

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0588529246461875

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.2242112420769

> <r_psp_Lig_Strain_vdW>
2.23080465907741

> <r_psp_Ligand_Energy>
14.3269833820755

> <r_psp_Ligand_Coulomb>
-10.8437993442233

> <r_psp_Ligand_Covalent>
22.0801012878152

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.77136616663748

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-8.83205904640661

> <r_psp_Ligand_vdW>
13.6941066515277

> <r_psp_Complex_Energy>
-34123.8108783883

> <r_psp_Complex_Coulomb>
-26471.1002628666

> <r_psp_Complex_Covalent>
4420.07497615489

> <r_psp_Complex_Hbond>
-550.153253038534

> <r_psp_Complex_Lipo>
-2177.16917598362

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5192.56389054332

> <r_psp_Complex_vdW>
-4056.64673812359

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-54.8455314103703

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.76306954709798

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.055647955353038

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.8143245548536

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
24.04416010776

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.2564485927142

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.71547284146451

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.57320926219676

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.1654617999932

> <r_i_glide_lipo>
-4.94523600186352

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.23203535760115

> <r_i_glide_erotb>
0.650164979611641

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
433

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   341.452

> <r_qp_dipole>
     4.602

> <r_qp_SASA>
   611.281

> <r_qp_FOSA>
   337.547

> <r_qp_FISA>
   110.549

> <r_qp_PISA>
   163.185

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1117.074

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.200

> <r_qp_dip^2/V>
   0.0189569

> <r_qp_ACxDN^.5/SA>
   0.0147341

> <r_qp_glob>
   0.8517494

> <r_qp_QPpolrz>
    38.183

> <r_qp_QPlogPC16>
    11.226

> <r_qp_QPlogPoct>
    19.874

> <r_qp_QPlogPw>
    11.906

> <r_qp_QPlogPo/w>
     2.703

> <r_qp_QPlogS>
    -3.638

> <r_qp_CIQPlogS>
    -3.439

> <r_qp_QPlogHERG>
    -5.435

> <r_qp_QPPCaco>
   221.038

> <r_qp_QPlogBB>
    -0.235

> <r_qp_QPPMDCK>
   107.072

> <r_qp_QPlogKp>
    -4.757

> <r_qp_IP(eV)>
     8.448

> <r_qp_EA(eV)>
     0.510

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.427

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    84.736

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    73.067

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
11

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00137505890399343

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,299968638
                    3D
 Structure written by MMmdl.
 52 54  0  0  1  0            999 V2000
    3.5178    2.7937    3.4071 C   0  0  0  0  0  0
    2.9645    1.6968    2.7373 C   0  0  0  0  0  0
    2.4197    1.7998    1.4260 C   0  0  0  0  0  0
    2.4479    3.0468    0.7799 C   0  0  0  0  0  0
    3.0010    4.1404    1.4439 C   0  0  0  0  0  0
    3.5218    4.0132    2.7291 C   0  0  0  0  0  0
    1.9272    0.4976    1.0735 C   0  0  0  0  0  0
    2.2399   -0.3743    2.1215 C   0  0  0  0  0  0
    2.8166    0.3813    3.1195 N   0  0  0  0  0  0
    1.9702   -1.7835    2.2928 C   0  0  0  0  0  0
    1.6231   -2.4333    1.1658 N   0  0  0  0  0  0
    2.0619   -2.3258    3.3964 O   0  0  0  0  0  0
    1.3221   -3.8621    1.0574 C   0  0  0  0  0  0
    0.4805   -4.2110   -0.1941 C   0  0  0  0  0  0
    0.1785   -5.7154   -0.3395 C   0  0  0  0  0  0
    1.4484   -6.5756   -0.2398 C   0  0  0  0  0  0
    2.2070   -6.2964    1.0675 C   0  0  0  0  0  0
    2.5433   -4.8022    1.2418 C   0  0  0  0  0  0
    3.9280    2.7095    4.4028 H   0  0  0  0  0  0
    2.0427    3.1620   -0.2147 H   0  0  0  0  0  0
    3.0238    5.1034    0.9548 H   0  0  0  0  0  0
    3.9411    4.8830    3.2133 H   0  0  0  0  0  0
    3.0987   -0.0292    3.9982 H   0  0  0  0  0  0
    1.6428   -1.9166    0.2979 H   0  0  0  0  0  0
    0.6581   -4.0960    1.8937 H   0  0  0  0  0  0
   -0.4588   -3.6562   -0.1830 H   0  0  0  0  0  0
    1.0260   -3.8942   -1.0846 H   0  0  0  0  0  0
   -0.5253   -6.0190    0.4372 H   0  0  0  0  0  0
   -0.3222   -5.9019   -1.2903 H   0  0  0  0  0  0
    1.1876   -7.6330   -0.2994 H   0  0  0  0  0  0
    2.0983   -6.3724   -1.0925 H   0  0  0  0  0  0
    1.6034   -6.6304    1.9129 H   0  0  0  0  0  0
    3.1230   -6.8877    1.0981 H   0  0  0  0  0  0
    3.3020   -4.5412    0.5022 H   0  0  0  0  0  0
    2.9954   -4.6529    2.2232 H   0  0  0  0  0  0
   -0.5330   -0.5826   -1.3678 C   0  0  0  0  0  0
   -0.1065    0.1302   -0.0731 C   0  0  1  0  0  0
    1.3228    0.1822   -0.1167 O   0  0  0  0  0  0
   -0.7260    1.5442    0.0720 C   0  0  0  0  0  0
   -2.2655    1.5641    0.1390 C   0  0  0  0  0  0
   -2.8320    2.9660    0.4016 C   0  0  0  0  0  0
   -1.6036   -0.7860   -1.3825 H   0  0  0  0  0  0
   -0.0242   -1.5408   -1.4726 H   0  0  0  0  0  0
   -0.2928    0.0149   -2.2480 H   0  0  0  0  0  0
   -0.4251   -0.4881    0.7693 H   0  0  0  0  0  0
   -0.3483    2.0073    0.9837 H   0  0  0  0  0  0
   -0.3866    2.1762   -0.7500 H   0  0  0  0  0  0
   -2.6859    1.1872   -0.7936 H   0  0  0  0  0  0
   -2.6069    0.8892    0.9251 H   0  0  0  0  0  0
   -3.9215    2.9442    0.4393 H   0  0  0  0  0  0
   -2.5421    3.6638   -0.3848 H   0  0  0  0  0  0
   -2.4762    3.3656    1.3519 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 45  1  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
M  END
> <s_m_entry_id>
7914

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34127.3941331465

> <r_psp_Prime_Solv_GB>
-5189.72030804015

> <r_psp_Prime_Coulomb>
-26476.6000906352

> <r_psp_Prime_vdW>
-4058.83742629962

> <r_psp_Prime_Covalent>
4421.79533920335

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.67591486047

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.103198526834

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.077740345051

> <r_psp_Prime_Bond_SGB>
49970.9887549447

> <r_psp_Prime_Angle_Covalent>
2223.69363256555

> <r_psp_Prime_Angle_SGB>
-21655.5676997605

> <r_psp_Prime_Torsion_Covalent>
1731.02396629275

> <r_psp_Prime_NB14_LJ>
4239.45738921246

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25543.9878047914

> <r_psp_Prime_NB14_SGB>
-15618.672433039

> <r_psp_Prime_NBShort_LJ>
-7883.20779258355

> <r_psp_Prime_NBShort_Lipo>
-2177.67591486047

> <r_psp_Prime_NBShort_Elec>
-53038.5979844824

> <r_psp_Prime_NBShort_SGB>
18017.7834490335

> <r_psp_Prime_NBLong_LJ>
-415.087022928529

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.01008905584

> <r_psp_Prime_NBLong_SGB>
-1163.80590002697

> <r_psp_Prime_Self_SGB>
-34740.4464791918

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
838

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE9bQ0BIXShbQ0gzXSlbQ0gyXVtDSDJdW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
32.334597

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,299968638-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2325

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.74339396963782

> <r_i_glide_ligand_efficiency>
-0.322641415401576

> <r_i_glide_ligand_efficiency_sa>
-0.930658884466698

> <r_i_glide_ligand_efficiency_ln>
-1.85334949813056

> <r_i_glide_gscore>
-7.74339396963782

> <r_i_glide_evdw>
-39.075611114502

> <r_i_glide_ecoul>
-0.861022293567657

> <r_i_glide_energy>
-39.9366334080696

> <r_i_glide_einternal>
6.59599113464355

> <r_i_glide_emodel>
-47.1042130344607

> <i_i_glide_confnum>
143

> <i_i_glide_posenum>
297

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
299968638

> <s_rge_R1_s_m_title>
299968638

> <s_rge_R1_s_m_entry_id>
17893

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.955

> <s_rge_R1_s_m_smiles>
[*]O[C@@H](C)CCC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
790

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
955

> <r_rge_R1_r_sd_MW>
88.1482

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.3482

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
C[C@H](O)CCC

> <i_rge_R1_i_sd_canvasUID>
896

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
C[C@H](O)CCC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
048beea5837a177e3a5dd8f56b3fdd627c8fb1274ebef14559c3c6eb

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-44.2819736863021

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.38339936448028

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.14236735575014

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00559344365331071

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.4154719785793

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.0519268282587

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.6718030834982

> <r_psp_Lig_Strain_Energy>
9.51689412174244

> <r_psp_Lig_Strain_Coulomb>
-1.04137514156415

> <r_psp_Lig_Strain_Covalent>
6.14256822386444

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0487138354478618

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
1.01053368316872

> <r_psp_Lig_Strain_vdW>
3.35645352082557

> <r_psp_Ligand_Energy>
12.1388812736225

> <r_psp_Ligand_Coulomb>
-11.3008773277076

> <r_psp_Ligand_Covalent>
25.2464460261906

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.7358105444135

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.2204545058139

> <r_psp_Ligand_vdW>
11.149577625367

> <r_psp_Complex_Energy>
-34127.3941331465

> <r_psp_Complex_Coulomb>
-26476.6000906352

> <r_psp_Complex_Covalent>
4421.79533920335

> <r_psp_Complex_Hbond>
-550.103198526834

> <r_psp_Complex_Lipo>
-2177.67591486047

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.72030804015

> <r_psp_Complex_vdW>
-4058.83742629962

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-53.7988678079928

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.34202422295493

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00559344365308334

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.4641858140221

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
27.0413931450921

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.0282566043284

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.84508223692925

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.76762335539388

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.5987082704998

> <r_i_glide_lipo>
-4.76981418344177

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.93524915042779

> <r_i_glide_erotb>
1.044603263992

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2101

> <s_rge_R1_s_st_Chirality_1>
2_S_3_4_1_10

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   328.453

> <r_qp_dipole>
     2.589

> <r_qp_SASA>
   634.332

> <r_qp_FOSA>
   403.548

> <r_qp_FISA>
    60.906

> <r_qp_PISA>
   169.879

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1135.213

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0059023

> <r_qp_ACxDN^.5/SA>
   0.0072457

> <r_qp_glob>
   0.8296598

> <r_qp_QPpolrz>
    37.047

> <r_qp_QPlogPC16>
    10.838

> <r_qp_QPlogPoct>
    16.379

> <r_qp_QPlogPw>
     7.622

> <r_qp_QPlogPo/w>
     4.618

> <r_qp_QPlogS>
    -5.480

> <r_qp_CIQPlogS>
    -4.982

> <r_qp_QPlogHERG>
    -5.098

> <r_qp_QPPCaco>
  2620.183

> <r_qp_QPlogBB>
    -0.388

> <r_qp_QPPMDCK>
  1401.254

> <r_qp_QPlogKp>
    -1.467

> <r_qp_IP(eV)>
     8.392

> <r_qp_EA(eV)>
     0.513

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.734

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    55.449

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0370338876530072

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,299970931
                    3D
 Structure written by MMmdl.
 54 57  0  0  1  0            999 V2000
    2.7078    2.5664    4.4664 C   0  0  0  0  0  0
    2.7967    1.8941    3.2425 C   0  0  0  0  0  0
    1.6537    1.5037    2.4784 C   0  0  0  0  0  0
    0.3900    1.8341    3.0047 C   0  0  0  0  0  0
    0.2937    2.5045    4.2220 C   0  0  0  0  0  0
    1.4307    2.8609    4.9364 C   0  0  0  0  0  0
    2.1518    0.8345    1.2874 C   0  0  0  0  0  0
    3.5520    0.8520    1.3690 C   0  0  0  0  0  0
    3.9016    1.4892    2.5387 N   0  0  0  0  0  0
    4.5300    0.3365    0.4221 C   0  0  0  0  0  0
    5.8184    0.4426    0.8110 N   0  0  0  0  0  0
    4.1855   -0.1363   -0.6623 O   0  0  0  0  0  0
    6.9870    0.0189    0.0357 C   0  0  0  0  0  0
    7.2210   -1.5127   -0.0142 C   0  0  0  0  0  0
    8.4957   -1.9170   -0.7815 C   0  0  0  0  0  0
    8.5792   -1.2582   -2.1684 C   0  0  0  0  0  0
    8.4707    0.2721   -2.0677 C   0  0  0  0  0  0
    7.1895    0.7181   -1.3366 C   0  0  0  0  0  0
    3.5855    2.8517    5.0277 H   0  0  0  0  0  0
   -0.5158    1.5884    2.4881 H   0  0  0  0  0  0
   -0.6806    2.7543    4.6159 H   0  0  0  0  0  0
    1.3208    3.3819    5.8763 H   0  0  0  0  0  0
    4.8665    1.6256    2.8025 H   0  0  0  0  0  0
    5.9767    0.5251    1.8042 H   0  0  0  0  0  0
    7.8146    0.4017    0.6356 H   0  0  0  0  0  0
    7.2633   -1.9210    0.9965 H   0  0  0  0  0  0
    6.3705   -1.9843   -0.5089 H   0  0  0  0  0  0
    9.3728   -1.6359   -0.1964 H   0  0  0  0  0  0
    8.5365   -3.0022   -0.8836 H   0  0  0  0  0  0
    9.5162   -1.5325   -2.6542 H   0  0  0  0  0  0
    7.7806   -1.6415   -2.8054 H   0  0  0  0  0  0
    9.3424    0.6626   -1.5403 H   0  0  0  0  0  0
    8.4991    0.7124   -3.0652 H   0  0  0  0  0  0
    6.3472    0.4884   -1.9898 H   0  0  0  0  0  0
    7.2028    1.8015   -1.2100 H   0  0  0  0  0  0
   -0.7490    1.3076   -0.3582 C   0  0  0  0  0  0
    0.0112   -0.0014   -0.0250 C   0  0  0  0  0  0
    0.0053   -0.8622   -1.3141 C   0  0  0  0  0  0
    1.4217    0.2816    0.2496 N   0  0  0  0  0  0
   -0.6322   -0.8623    1.1154 C   0  0  0  0  0  0
   -1.8595   -0.4400    1.9052 C   0  0  0  0  0  0
   -1.9632   -1.5640    0.9073 C   0  0  0  0  0  0
   -1.8006    1.1178   -0.5756 H   0  0  0  0  0  0
   -0.3282    1.7950   -1.2393 H   0  0  0  0  0  0
   -0.7082    2.0435    0.4403 H   0  0  0  0  0  0
   -1.0039   -1.0633   -1.6741 H   0  0  0  0  0  0
    0.4902   -1.8274   -1.1567 H   0  0  0  0  0  0
    0.5324   -0.3701   -2.1338 H   0  0  0  0  0  0
    1.9709   -0.1005   -0.5077 H   0  0  0  0  0  0
    0.1176   -1.4523    1.6459 H   0  0  0  0  0  0
   -1.8883   -0.6739    2.9695 H   0  0  0  0  0  0
   -2.3655    0.4987    1.6804 H   0  0  0  0  0  0
   -2.5332   -1.3909   -0.0054 H   0  0  0  0  0  0
   -2.0665   -2.5873    1.2686 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 38 46  1  0  0  0
 38 47  1  0  0  0
 38 48  1  0  0  0
 39 49  1  0  0  0
 40 42  1  0  0  0
 40 41  1  0  0  0
 40 50  1  0  0  0
 41 42  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
 42 53  1  0  0  0
 42 54  1  0  0  0
M  END
> <s_m_entry_id>
7926

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34127.4916172659

> <r_psp_Prime_Solv_GB>
-5184.40169240406

> <r_psp_Prime_Coulomb>
-26485.9011094582

> <r_psp_Prime_vdW>
-4054.58152602091

> <r_psp_Prime_Covalent>
4423.22054251977

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.4485631303

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.126734784625

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.273838325046

> <r_psp_Prime_Bond_SGB>
49973.8933847595

> <r_psp_Prime_Angle_Covalent>
2227.88465594823

> <r_psp_Prime_Angle_SGB>
-21655.6893627213

> <r_psp_Prime_Torsion_Covalent>
1727.0620482465

> <r_psp_Prime_NB14_LJ>
4240.3744114974

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25547.6244418993

> <r_psp_Prime_NB14_SGB>
-15621.0753681183

> <r_psp_Prime_NBShort_LJ>
-7880.17102071737

> <r_psp_Prime_NBShort_Lipo>
-2179.4485631303

> <r_psp_Prime_NBShort_Elec>
-53051.9064906788

> <r_psp_Prime_NBShort_SGB>
18022.4520057472

> <r_psp_Prime_NBLong_LJ>
-414.784916800941

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.38093932131

> <r_psp_Prime_NBLong_SGB>
-1160.25084377052

> <r_psp_Prime_Self_SGB>
-34743.7315083006

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
850

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtOSF1DKFtDSDNdKShbQ0gzXSlbQ0hdM1tDSDJdW0NIMl0zKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
42.522599

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,299970931-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
832

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.67052354356345

> <r_i_glide_ligand_efficiency>
-0.346820941742538

> <r_i_glide_ligand_efficiency_sa>
-1.01411058455077

> <r_i_glide_ligand_efficiency_ln>
-2.05517391444777

> <r_i_glide_gscore>
-8.67052354356345

> <r_i_glide_evdw>
-46.4243202209473

> <r_i_glide_ecoul>
-1.06396567821503

> <r_i_glide_energy>
-47.4882858991623

> <r_i_glide_einternal>
9.37642574310303

> <r_i_glide_emodel>
-67.3782818273533

> <i_i_glide_confnum>
158

> <i_i_glide_posenum>
269

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
299970931

> <s_rge_R1_s_m_title>
299970931

> <s_rge_R1_s_m_entry_id>
16604

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.335

> <s_rge_R1_s_m_smiles>
[*]NC(C)(C)C1CC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
247

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
335

> <r_rge_R1_r_sd_MW>
99.1741

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.02

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.7551

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(C)(N)C1CC1

> <i_rge_R1_i_sd_canvasUID>
280

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(C)(N)C1CC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
9a54f17fb906bd618de76203542dbd118c0bc60ed9eaf7ecaba20be8

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-44.5458832233489

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.65035655219253

> <r_psp_MMGBSA_dG_Bind_Covalent>
-0.0242491146582324

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0291297014435941

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.8962148581181

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
29.9441604332924

> <r_psp_MMGBSA_dG_Bind_vdW>
-43.8900934301396

> <r_psp_Lig_Strain_Energy>
5.95330262495276

> <r_psp_Lig_Strain_Coulomb>
0.5024508286849

> <r_psp_Lig_Strain_Covalent>
-0.024048246545874

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0879001536484614

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.0613900978930246

> <r_psp_Lig_Strain_vdW>
5.44838998705827

> <r_psp_Ligand_Energy>
12.305306691255

> <r_psp_Ligand_Coulomb>
-23.3349389630332

> <r_psp_Ligand_Covalent>
32.8382658130231

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.02771593469793

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-7.79407247475757

> <r_psp_Ligand_vdW>
12.6237682507205

> <r_psp_Complex_Energy>
-34127.4916172659

> <r_psp_Complex_Coulomb>
-26485.9011094582

> <r_psp_Complex_Covalent>
4423.22054251977

> <r_psp_Complex_Hbond>
-550.126734784625

> <r_psp_Complex_Lipo>
-2179.4485631303

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5184.40169240406

> <r_psp_Complex_vdW>
-4054.58152602091

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.4991858482535

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.15280738092042

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0291297014433667

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.9841150117613

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
30.0055505311866

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.3384834172025

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.78183532893396

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.67275299340094

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.5587092563315

> <r_i_glide_lipo>
-5.25630791873399

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.91872314947238

> <r_i_glide_erotb>
0.985318387422532

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
759

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   339.480

> <r_qp_dipole>
     3.108

> <r_qp_SASA>
   654.598

> <r_qp_FOSA>
   457.269

> <r_qp_FISA>
    50.178

> <r_qp_PISA>
   147.150

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1172.304

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0082417

> <r_qp_ACxDN^.5/SA>
   0.0054011

> <r_qp_glob>
   0.8213924

> <r_qp_QPpolrz>
    38.956

> <r_qp_QPlogPC16>
    10.951

> <r_qp_QPlogPoct>
    16.598

> <r_qp_QPlogPw>
     6.926

> <r_qp_QPlogPo/w>
     4.664

> <r_qp_QPlogS>
    -5.016

> <r_qp_CIQPlogS>
    -4.234

> <r_qp_QPlogHERG>
    -5.850

> <r_qp_QPPCaco>
   825.964

> <r_qp_QPlogBB>
     0.165

> <r_qp_QPPMDCK>
   445.117

> <r_qp_QPlogKp>
    -3.508

> <r_qp_IP(eV)>
     7.335

> <r_qp_EA(eV)>
     0.134

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     1.005

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    56.349

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00101468332669151

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,299972045
                    3D
 Structure written by MMmdl.
 52 54  0  0  1  0            999 V2000
   -5.2904    1.6760   -1.8094 C   0  0  0  0  0  0
   -4.3067    1.7500   -0.8170 C   0  0  0  0  0  0
   -2.9832    1.2587   -1.0105 C   0  0  0  0  0  0
   -2.6574    0.6948   -2.2580 C   0  0  0  0  0  0
   -3.6355    0.6179   -3.2473 C   0  0  0  0  0  0
   -4.9228    1.0972   -3.0238 C   0  0  0  0  0  0
   -2.2613    1.5076    0.2175 C   0  0  0  0  0  0
   -3.1492    2.1164    1.1129 C   0  0  0  0  0  0
   -4.3489    2.2752    0.4549 N   0  0  0  0  0  0
   -2.9428    2.6602    2.4360 C   0  0  0  0  0  0
   -1.9399    2.0910    3.1313 N   0  0  0  0  0  0
   -3.6527    3.5686    2.8730 O   0  0  0  0  0  0
   -1.5396    2.4437    4.4956 C   0  0  0  0  0  0
   -2.5843    2.1193    5.5979 C   0  0  0  0  0  0
   -2.1091    2.4712    7.0218 C   0  0  0  0  0  0
   -0.7250    1.8831    7.3401 C   0  0  0  0  0  0
    0.3151    2.3058    6.2900 C   0  0  0  0  0  0
   -0.1234    1.9396    4.8590 C   0  0  0  0  0  0
   -6.2909    2.0517   -1.6532 H   0  0  0  0  0  0
   -1.6636    0.3203   -2.4540 H   0  0  0  0  0  0
   -3.3904    0.1805   -4.2043 H   0  0  0  0  0  0
   -5.6552    1.0227   -3.8144 H   0  0  0  0  0  0
   -5.1382    2.7243    0.8967 H   0  0  0  0  0  0
   -1.4837    1.2847    2.7297 H   0  0  0  0  0  0
   -1.4444    3.5328    4.5009 H   0  0  0  0  0  0
   -3.5235    2.6378    5.4028 H   0  0  0  0  0  0
   -2.8037    1.0507    5.5695 H   0  0  0  0  0  0
   -2.0727    3.5562    7.1309 H   0  0  0  0  0  0
   -2.8384    2.1192    7.7526 H   0  0  0  0  0  0
   -0.4039    2.2043    8.3317 H   0  0  0  0  0  0
   -0.7882    0.7943    7.3766 H   0  0  0  0  0  0
    0.4770    3.3830    6.3532 H   0  0  0  0  0  0
    1.2767    1.8415    6.5127 H   0  0  0  0  0  0
   -0.1120    0.8522    4.7778 H   0  0  0  0  0  0
    0.6099    2.3188    4.1455 H   0  0  0  0  0  0
   -0.9145    1.2379    0.4161 N   0  0  0  0  0  0
   -0.3467    0.0296    0.2176 C   0  0  0  0  0  0
   -0.9701   -0.9811   -0.1173 O   0  0  0  0  0  0
    1.1797   -0.0522    0.4331 C   0  0  2  0  0  0
    1.8999   -0.1786   -0.9258 C   0  0  0  0  0  0
    1.5960   -1.1985    1.3918 C   0  0  0  0  0  0
    1.0716   -1.0577    2.8305 C   0  0  0  0  0  0
   -0.3564    1.9687    0.8331 H   0  0  0  0  0  0
    1.5188    0.8842    0.8822 H   0  0  0  0  0  0
    1.6472    0.6474   -1.5930 H   0  0  0  0  0  0
    1.6374   -1.1054   -1.4387 H   0  0  0  0  0  0
    2.9831   -0.1677   -0.7992 H   0  0  0  0  0  0
    1.2797   -2.1616    0.9870 H   0  0  0  0  0  0
    2.6851   -1.2448    1.4387 H   0  0  0  0  0  0
    1.4154   -1.8859    3.4508 H   0  0  0  0  0  0
   -0.0182   -1.0507    2.8678 H   0  0  0  0  0  0
    1.4319   -0.1353    3.2854 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 38  2  0  0  0
 37 39  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 44  1  0  0  0
 40 45  1  0  0  0
 40 46  1  0  0  0
 40 47  1  0  0  0
 41 42  1  0  0  0
 41 48  1  0  0  0
 41 49  1  0  0  0
 42 50  1  0  0  0
 42 51  1  0  0  0
 42 52  1  0  0  0
M  END
> <s_m_entry_id>
7754

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34082.4251678766

> <r_psp_Prime_Solv_GB>
-5196.33512162506

> <r_psp_Prime_Coulomb>
-26452.5739828859

> <r_psp_Prime_vdW>
-4046.42424707991

> <r_psp_Prime_Covalent>
4437.29594910994

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.97821068611

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.15702072203

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.146717602917

> <r_psp_Prime_Bond_SGB>
49974.8049221093

> <r_psp_Prime_Angle_Covalent>
2226.59253654453

> <r_psp_Prime_Angle_SGB>
-21654.1292185931

> <r_psp_Prime_Torsion_Covalent>
1743.5566949625

> <r_psp_Prime_NB14_LJ>
4242.73297282188

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25592.7928430594

> <r_psp_Prime_NB14_SGB>
-15629.3980108078

> <r_psp_Prime_NBShort_LJ>
-7873.68243885292

> <r_psp_Prime_NBShort_Lipo>
-2177.97821068611

> <r_psp_Prime_NBShort_Elec>
-53064.2889132564

> <r_psp_Prime_NBShort_SGB>
18021.3267777209

> <r_psp_Prime_NBLong_LJ>
-415.474781048869

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.92208731111

> <r_psp_Prime_NBLong_SGB>
-1166.30477896777

> <r_psp_Prime_Self_SGB>
-34742.6348130866

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
678

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtOSF1DKD1PKVtDQEhdKFtDSDNdKVtDSDJdW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.571643

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,299972045-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1987

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-5.66615755861438

> <r_i_glide_ligand_efficiency>
-0.226646302344575

> <r_i_glide_ligand_efficiency_sa>
-0.662717807644826

> <r_i_glide_ligand_efficiency_ln>
-1.34304914243154

> <r_i_glide_gscore>
-5.66615755861438

> <r_i_glide_evdw>
-37.7137107849121

> <r_i_glide_ecoul>
1.34032499790192

> <r_i_glide_energy>
-36.3733857870102

> <r_i_glide_einternal>
7.23804569244385

> <r_i_glide_emodel>
-34.6210269067166

> <i_i_glide_confnum>
41

> <i_i_glide_posenum>
266

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
299972045

> <s_rge_R1_s_m_title>
299972045

> <s_rge_R1_s_m_entry_id>
17630

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.848

> <s_rge_R1_s_m_smiles>
[*]NC(=O)[C@H](C)CC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
697

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
848

> <r_rge_R1_r_sd_MW>
101.1469

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
43.09

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.7221

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NC(=O)[C@H](C)CC

> <i_rge_R1_i_sd_canvasUID>
789

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NC(=O)[C@H](C)CC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
1b58973f3f926e148fec5bc50cdb452f77dc7c6714cd6428ee7d0ba0

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-15.9520552385657

> <r_psp_MMGBSA_dG_Bind_Coulomb>
8.38966996764066

> <r_psp_MMGBSA_dG_Bind_Covalent>
11.6820422739802

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.059415638849373

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.7634282872759

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
22.3841874513009

> <r_psp_MMGBSA_dG_Bind_vdW>
-33.585111005264

> <r_psp_Lig_Strain_Energy>
19.8545924115368

> <r_psp_Lig_Strain_Coulomb>
-3.69730943531892

> <r_psp_Lig_Strain_Covalent>
11.6822431420931

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.449216398040334

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
1.42151713857248

> <r_psp_Lig_Strain_vdW>
9.99892516814979

> <r_psp_Ligand_Energy>
28.7779280957517

> <r_psp_Ligand_Coulomb>
-2.04783891051687

> <r_psp_Ligand_Covalent>
35.2073810145494

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.69015006135538

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.1675287137741

> <r_psp_Ligand_vdW>
10.4760647668487

> <r_psp_Complex_Energy>
-34082.4251678766

> <r_psp_Complex_Coulomb>
-26452.5739828859

> <r_psp_Complex_Covalent>
4437.29594910994

> <r_psp_Complex_Hbond>
-550.15702072203

> <r_psp_Complex_Lipo>
-2177.97821068611

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5196.33512162506

> <r_psp_Complex_vdW>
-4046.42424707991

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-35.8066476500462

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
12.0869794029204

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0594156388491456

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.2126446853113

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
20.9626703127306

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-43.5840361734186

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-0.638082209542627

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-0.95712331431394

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-3.78111513605974

> <r_i_glide_lipo>
-4.1788856332819

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-0.77788260518963

> <r_i_glide_erotb>
0.975247469417461

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2466

> <s_rge_R1_s_st_Chirality_1>
4_R_2_6_5_10

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   341.452

> <r_qp_dipole>
     4.247

> <r_qp_SASA>
   620.481

> <r_qp_FOSA>
   365.767

> <r_qp_FISA>
    88.514

> <r_qp_PISA>
   166.200

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1142.326

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0157924

> <r_qp_ACxDN^.5/SA>
   0.0091169

> <r_qp_glob>
   0.8517194

> <r_qp_QPpolrz>
    37.939

> <r_qp_QPlogPC16>
    11.098

> <r_qp_QPlogPoct>
    17.481

> <r_qp_QPlogPw>
     8.711

> <r_qp_QPlogPo/w>
     4.186

> <r_qp_QPlogS>
    -5.175

> <r_qp_CIQPlogS>
    -4.974

> <r_qp_QPlogHERG>
    -4.724

> <r_qp_QPPCaco>
  1433.903

> <r_qp_QPlogBB>
    -0.551

> <r_qp_QPPMDCK>
   730.347

> <r_qp_QPlogKp>
    -2.085

> <r_qp_IP(eV)>
     8.247

> <r_qp_EA(eV)>
     0.542

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.678

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    80.585

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0187496102025749

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,299972045
                    3D
 Structure written by MMmdl.
 52 54  0  0  1  0            999 V2000
    3.2429   -4.6209   -1.5528 C   0  0  0  0  0  0
    2.8242   -3.5841   -0.7112 C   0  0  0  0  0  0
    2.3727   -2.3287   -1.2058 C   0  0  0  0  0  0
    2.3490   -2.1304   -2.5976 C   0  0  0  0  0  0
    2.7655   -3.1593   -3.4400 C   0  0  0  0  0  0
    3.2025   -4.3765   -2.9254 C   0  0  0  0  0  0
    2.0207   -1.5088   -0.0729 C   0  0  0  0  0  0
    2.2779   -2.2772    1.0711 C   0  0  0  0  0  0
    2.7429   -3.5095    0.6577 N   0  0  0  0  0  0
    2.0721   -1.9282    2.4657 C   0  0  0  0  0  0
    2.5327   -2.8309    3.3574 N   0  0  0  0  0  0
    1.4985   -0.8875    2.7885 O   0  0  0  0  0  0
    2.4569   -2.7125    4.8162 C   0  0  0  0  0  0
    3.4808   -1.7329    5.4448 C   0  0  0  0  0  0
    3.4209   -1.6823    6.9842 C   0  0  0  0  0  0
    1.9922   -1.4600    7.5068 C   0  0  0  0  0  0
    1.0288   -2.5303    6.9672 C   0  0  0  0  0  0
    1.0330   -2.5966    5.4273 C   0  0  0  0  0  0
    3.5835   -5.5706   -1.1669 H   0  0  0  0  0  0
    2.0102   -1.1940   -3.0160 H   0  0  0  0  0  0
    2.7483   -3.0099   -4.5097 H   0  0  0  0  0  0
    3.5179   -5.1519   -3.6082 H   0  0  0  0  0  0
    2.9805   -4.2371    1.3160 H   0  0  0  0  0  0
    3.2446   -3.4621    3.0208 H   0  0  0  0  0  0
    2.7899   -3.6981    5.1467 H   0  0  0  0  0  0
    4.4932   -1.9934    5.1323 H   0  0  0  0  0  0
    3.2836   -0.7272    5.0703 H   0  0  0  0  0  0
    3.8115   -2.6167    7.3906 H   0  0  0  0  0  0
    4.0781   -0.8946    7.3542 H   0  0  0  0  0  0
    1.9893   -1.4735    8.5973 H   0  0  0  0  0  0
    1.6434   -0.4688    7.2124 H   0  0  0  0  0  0
    1.3077   -3.5045    7.3716 H   0  0  0  0  0  0
    0.0178   -2.3325    7.3257 H   0  0  0  0  0  0
    0.5538   -1.6864    5.0655 H   0  0  0  0  0  0
    0.4125   -3.4315    5.0989 H   0  0  0  0  0  0
   -1.3919   -1.9115   -0.9175 N   0  0  0  0  0  0
   -0.7623   -0.7781   -1.2388 C   0  0  0  0  0  0
   -0.7172   -0.3689   -2.3977 O   0  0  0  0  0  0
   -0.0766    0.0049   -0.0955 C   0  0  1  0  0  0
    1.4737   -0.0870   -0.1684 C   0  0  0  0  0  0
   -0.5358    1.4877   -0.0406 C   0  0  0  0  0  0
   -2.0462    1.6976    0.1755 C   0  0  0  0  0  0
   -1.8489   -2.4558   -1.6343 H   0  0  0  0  0  0
   -1.4061   -2.2343    0.0387 H   0  0  0  0  0  0
   -0.3802   -0.4408    0.8541 H   0  0  0  0  0  0
    1.9006    0.5104    0.6376 H   0  0  0  0  0  0
    1.8294    0.3928   -1.0819 H   0  0  0  0  0  0
   -0.0128    1.9886    0.7756 H   0  0  0  0  0  0
   -0.2295    2.0094   -0.9490 H   0  0  0  0  0  0
   -2.2793    2.7579    0.2764 H   0  0  0  0  0  0
   -2.3882    1.1974    1.0819 H   0  0  0  0  0  0
   -2.6318    1.3141   -0.6606 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  2  0  0  0
 37 39  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 45  1  0  0  0
 40 46  1  0  0  0
 40 47  1  0  0  0
 41 42  1  0  0  0
 41 48  1  0  0  0
 41 49  1  0  0  0
 42 50  1  0  0  0
 42 51  1  0  0  0
 42 52  1  0  0  0
M  END
> <s_m_entry_id>
7172

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34146.5637734557

> <r_psp_Prime_Solv_GB>
-5186.26667180071

> <r_psp_Prime_Coulomb>
-26506.39206017

> <r_psp_Prime_vdW>
-4051.71469615996

> <r_psp_Prime_Covalent>
4419.51525165339

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.12348698028

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.329576010507

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.507503308229

> <r_psp_Prime_Bond_SGB>
49994.4002227151

> <r_psp_Prime_Angle_Covalent>
2227.3483423293

> <r_psp_Prime_Angle_SGB>
-21675.4004113678

> <r_psp_Prime_Torsion_Covalent>
1723.65940601586

> <r_psp_Prime_NB14_LJ>
4242.46408708844

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25545.5040636382

> <r_psp_Prime_NB14_SGB>
-15611.5117350141

> <r_psp_Prime_NBShort_LJ>
-7879.70585419657

> <r_psp_Prime_NBShort_Lipo>
-2175.12348698028

> <r_psp_Prime_NBShort_Elec>
-53071.8616731619

> <r_psp_Prime_NBShort_SGB>
18019.2745531913

> <r_psp_Prime_NBLong_LJ>
-414.472929051833

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.96554935365

> <r_psp_Prime_NBLong_SGB>
-1160.66464453944

> <r_psp_Prime_Self_SGB>
-34752.3646567858

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
96

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NASF0oQyg9TylbTkgyXSlbQ0gyXVtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
28.745869

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,299972045-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1989

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.93805713563308

> <r_i_glide_ligand_efficiency>
-0.317522285425323

> <r_i_glide_ligand_efficiency_sa>
-0.928440793865355

> <r_i_glide_ligand_efficiency_ln>
-1.88155742552131

> <r_i_glide_gscore>
-7.93805713563308

> <r_i_glide_evdw>
-41.310733795166

> <r_i_glide_ecoul>
-1.55131411552429

> <r_i_glide_energy>
-42.8620479106903

> <r_i_glide_einternal>
5.18548917770386

> <r_i_glide_emodel>
-60.7368925043064

> <i_i_glide_confnum>
24

> <i_i_glide_posenum>
278

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
299972045

> <s_rge_R1_s_m_title>
299972045

> <s_rge_R1_s_m_entry_id>
17631

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.848

> <s_rge_R1_s_m_smiles>
[*]C[C@@H](C(=O)N)CC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
697

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
848

> <r_rge_R1_r_sd_MW>
101.1469

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
43.09

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.7221

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NC(=O)[C@H](C)CC

> <i_rge_R1_i_sd_canvasUID>
789

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NC(=O)[C@H](C)CC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
4e6c32ba863a833a6fc793302fcb02b9a2f998de2ead1f0778b048e0

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-34.7191184946278

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.43184285397001

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.16061603386606

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.231970927326188

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.5001625017476

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
33.1665797047308

> <r_psp_MMGBSA_dG_Bind_vdW>
-41.8823379500973

> <r_psp_Lig_Strain_Energy>
6.63646565821259

> <r_psp_Lig_Strain_Coulomb>
-0.818317814634177

> <r_psp_Lig_Strain_Covalent>
3.16081690197876

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0525412050437484

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.817818537256926

> <r_psp_Lig_Strain_vdW>
3.42360682856734

> <r_psp_Ligand_Energy>
-16.5936142272223

> <r_psp_Ligand_Coulomb>
-41.0444033730563

> <r_psp_Ligand_Covalent>
25.9481097981178

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.09869214105386

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.8814711428537

> <r_psp_Ligand_vdW>
13.4828426316237

> <r_psp_Complex_Energy>
-34146.5637734557

> <r_psp_Complex_Coulomb>
-26506.39206017

> <r_psp_Complex_Covalent>
4419.51525165339

> <r_psp_Complex_Hbond>
-550.329576010507

> <r_psp_Complex_Lipo>
-2175.12348698028

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5186.26667180071

> <r_psp_Complex_vdW>
-4051.71469615996

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-41.3555841527923

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.61352503937451

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.23197092732596

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.5527037067864

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
32.3487611674755

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-45.3059447786695

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.38876473978511

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.08314710967767

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.22947153124906

> <r_i_glide_lipo>
-4.05480913808313

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.39772041497756

> <r_i_glide_erotb>
0.812706224514551

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1924

> <s_rge_R1_s_st_Chirality_1>
4_R_2_6_5_10

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
1

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   341.452

> <r_qp_dipole>
     9.148

> <r_qp_SASA>
   647.989

> <r_qp_FOSA>
   379.427

> <r_qp_FISA>
   112.007

> <r_qp_PISA>
   156.554

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1159.058

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0721959

> <r_qp_ACxDN^.5/SA>
   0.0154324

> <r_qp_glob>
   0.8235076

> <r_qp_QPpolrz>
    37.874

> <r_qp_QPlogPC16>
    11.782

> <r_qp_QPlogPoct>
    21.646

> <r_qp_QPlogPw>
    14.542

> <r_qp_QPlogPo/w>
     2.689

> <r_qp_QPlogS>
    -3.954

> <r_qp_CIQPlogS>
    -3.769

> <r_qp_QPlogHERG>
    -3.760

> <r_qp_QPPCaco>
   526.145

> <r_qp_QPlogBB>
    -0.899

> <r_qp_QPPMDCK>
   419.492

> <r_qp_QPlogKp>
    -2.456

> <r_qp_IP(eV)>
     8.447

> <r_qp_EA(eV)>
     0.500

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
    -0.001

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    91.395

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
    26.712

> <r_qp_PSA>
    93.335

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.132797534392928

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,299972045
                    3D
 Structure written by MMmdl.
 52 54  0  0  1  0            999 V2000
    3.1149   -4.5167    1.6603 C   0  0  0  0  0  0
    2.7498   -3.5206    0.7477 C   0  0  0  0  0  0
    2.3061   -2.2316    1.1553 C   0  0  0  0  0  0
    2.2318   -1.9562    2.5321 C   0  0  0  0  0  0
    2.5953   -2.9448    3.4450 C   0  0  0  0  0  0
    3.0270   -4.1964    3.0150 C   0  0  0  0  0  0
    2.0206   -1.4679   -0.0327 C   0  0  0  0  0  0
    2.2905   -2.3067   -1.1229 C   0  0  0  0  0  0
    2.7207   -3.5209   -0.6257 N   0  0  0  0  0  0
    2.1277   -2.0355   -2.5405 C   0  0  0  0  0  0
    2.5803   -3.0008   -3.3677 N   0  0  0  0  0  0
    1.6192   -0.9881   -2.9419 O   0  0  0  0  0  0
    2.5194   -2.9738   -4.8308 C   0  0  0  0  0  0
    3.5059   -3.9652   -5.4942 C   0  0  0  0  0  0
    3.4448   -3.9634   -7.0345 C   0  0  0  0  0  0
    2.0112   -4.1384   -7.5609 C   0  0  0  0  0  0
    1.0698   -3.0741   -6.9748 C   0  0  0  0  0  0
    1.0908   -3.0560   -5.4336 C   0  0  0  0  0  0
    3.4498   -5.4925    1.3403 H   0  0  0  0  0  0
    1.8989   -0.9912    2.8845 H   0  0  0  0  0  0
    2.5412   -2.7368    4.5036 H   0  0  0  0  0  0
    3.3004   -4.9388    3.7506 H   0  0  0  0  0  0
    2.9683   -4.2881   -1.2331 H   0  0  0  0  0  0
    2.9129   -3.8613   -2.9595 H   0  0  0  0  0  0
    2.8939   -1.9906   -5.1269 H   0  0  0  0  0  0
    4.5272   -3.7515   -5.1747 H   0  0  0  0  0  0
    3.2730   -4.9753   -5.1530 H   0  0  0  0  0  0
    3.8554   -3.0248   -7.4104 H   0  0  0  0  0  0
    4.0838   -4.7534   -7.4307 H   0  0  0  0  0  0
    2.0058   -4.0800   -8.6500 H   0  0  0  0  0  0
    1.6445   -5.1339   -7.3060 H   0  0  0  0  0  0
    1.3597   -2.0911   -7.3496 H   0  0  0  0  0  0
    0.0521   -3.2442   -7.3287 H   0  0  0  0  0  0
    0.6118   -3.9702   -5.0800 H   0  0  0  0  0  0
    0.4787   -2.2242   -5.0827 H   0  0  0  0  0  0
    0.4901    3.4094   -0.9993 N   0  0  0  0  0  0
   -0.2263    2.3045   -1.2233 C   0  0  0  0  0  0
   -0.5544    1.9663   -2.3591 O   0  0  0  0  0  0
   -0.6298    1.4574    0.0021 C   0  0  1  0  0  0
   -2.1657    1.4112    0.1464 C   0  0  0  0  0  0
   -0.0310    0.0270   -0.0382 C   0  0  0  0  0  0
    1.5119   -0.0355   -0.0316 C   0  0  0  0  0  0
    0.7764    3.9908   -1.7734 H   0  0  0  0  0  0
    0.7536    3.6662   -0.0595 H   0  0  0  0  0  0
   -0.2457    1.9441    0.9011 H   0  0  0  0  0  0
   -2.5923    2.4128    0.2209 H   0  0  0  0  0  0
   -2.4600    0.8699    1.0462 H   0  0  0  0  0  0
   -2.6381    0.9170   -0.7044 H   0  0  0  0  0  0
   -0.3969   -0.5286    0.8271 H   0  0  0  0  0  0
   -0.4110   -0.5048   -0.9131 H   0  0  0  0  0  0
    1.8921    0.5008    0.8386 H   0  0  0  0  0  0
    1.9108    0.5096   -0.8866 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  2  0  0  0
 37 39  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 45  1  0  0  0
 40 46  1  0  0  0
 40 47  1  0  0  0
 40 48  1  0  0  0
 41 42  1  0  0  0
 41 49  1  0  0  0
 41 50  1  0  0  0
 42 51  1  0  0  0
 42 52  1  0  0  0
M  END
> <s_m_entry_id>
7174

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34151.2042335348

> <r_psp_Prime_Solv_GB>
-5185.04292586658

> <r_psp_Prime_Coulomb>
-26506.912453677

> <r_psp_Prime_vdW>
-4058.52460623485

> <r_psp_Prime_Covalent>
4421.55857130197

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.84736077616

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.18292429465

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.229964268042

> <r_psp_Prime_Bond_SGB>
50006.0482558471

> <r_psp_Prime_Angle_Covalent>
2224.85110020113

> <r_psp_Prime_Angle_SGB>
-21678.7077435192

> <r_psp_Prime_Torsion_Covalent>
1729.4775068328

> <r_psp_Prime_NB14_LJ>
4240.495925245

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25556.7284058924

> <r_psp_Prime_NB14_SGB>
-15623.8522093023

> <r_psp_Prime_NBShort_LJ>
-7884.17943048178

> <r_psp_Prime_NBShort_Lipo>
-2175.84736077616

> <r_psp_Prime_NBShort_Elec>
-53081.4591473456

> <r_psp_Prime_NBShort_SGB>
18032.9615068715

> <r_psp_Prime_NBLong_LJ>
-414.841100998073

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.81828777625

> <r_psp_Prime_NBLong_SGB>
-1161.63536335046

> <r_psp_Prime_Self_SGB>
-34759.8573724133

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
98

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NIMl1bQ0BIXShbQ0gzXSlDKD1PKVtOSDJdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
32.459024

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,299972045-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1990

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-8.01000136749928

> <r_i_glide_ligand_efficiency>
-0.320400054699971

> <r_i_glide_ligand_efficiency_sa>
-0.936855442261881

> <r_i_glide_ligand_efficiency_ln>
-1.89861036446824

> <r_i_glide_gscore>
-8.01000136749928

> <r_i_glide_evdw>
-40.4546432495117

> <r_i_glide_ecoul>
-0.867164731025696

> <r_i_glide_energy>
-41.3218079805374

> <r_i_glide_einternal>
7.02885627746582

> <r_i_glide_emodel>
-54.5154485924493

> <i_i_glide_confnum>
65

> <i_i_glide_posenum>
30

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
299972045

> <s_rge_R1_s_m_title>
299972045

> <s_rge_R1_s_m_entry_id>
17632

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.848

> <s_rge_R1_s_m_smiles>
[*]CC[C@@H](C)C(=O)N

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
697

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
848

> <r_rge_R1_r_sd_MW>
101.1469

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
43.09

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.7221

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NC(=O)[C@H](C)CC

> <i_rge_R1_i_sd_canvasUID>
789

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NC(=O)[C@H](C)CC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
6f737673f2fb6e71132ecfb3d597ba594cfce0e962a097dcdb842813

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-38.4014289389306

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.35317851843865

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.31515794844745

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0853192114689136

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.8307769763692

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
34.746318356667

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.1936305376839

> <r_psp_Lig_Strain_Energy>
6.690038086751

> <r_psp_Lig_Strain_Coulomb>
-1.10253335121418

> <r_psp_Lig_Strain_Covalent>
4.31535881655868

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0413100209549477

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.474114134009312

> <r_psp_Lig_Strain_vdW>
3.04440850835213

> <r_psp_Ligand_Energy>
-17.5517638620501

> <r_psp_Ligand_Coulomb>
-41.6434612155178

> <r_psp_Ligand_Covalent>
26.8368875321124

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.49195146230596

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-13.2374638606601

> <r_psp_Ligand_vdW>
11.9842251443214

> <r_psp_Complex_Energy>
-34151.2042335348

> <r_psp_Complex_Coulomb>
-26506.912453677

> <r_psp_Complex_Covalent>
4421.55857130197

> <r_psp_Complex_Hbond>
-550.18292429465

> <r_psp_Complex_Lipo>
-2175.84736077616

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5185.04292586658

> <r_psp_Complex_vdW>
-4058.52460623485

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-45.0914670256316

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.25064516726343

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0853192114686863

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.7894669554094

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
34.2722042226596

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.2380390460403

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.53605715755722

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.30408573633584

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.10228945648816

> <r_i_glide_lipo>
-4.65342797171651

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.17901399307079

> <r_i_glide_erotb>
0.975247469417461

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1834

> <s_rge_R1_s_st_Chirality_1>
4_R_2_6_5_10

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
1

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   341.452

> <r_qp_dipole>
     5.889

> <r_qp_SASA>
   672.169

> <r_qp_FOSA>
   367.980

> <r_qp_FISA>
   128.160

> <r_qp_PISA>
   176.029

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1176.721

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0294722

> <r_qp_ACxDN^.5/SA>
   0.0148772

> <r_qp_glob>
   0.8019286

> <r_qp_QPpolrz>
    38.767

> <r_qp_QPlogPC16>
    12.215

> <r_qp_QPlogPoct>
    21.403

> <r_qp_QPlogPw>
    15.056

> <r_qp_QPlogPo/w>
     2.691

> <r_qp_QPlogS>
    -4.261

> <r_qp_CIQPlogS>
    -3.769

> <r_qp_QPlogHERG>
    -4.202

> <r_qp_QPPCaco>
   350.696

> <r_qp_QPlogBB>
    -1.127

> <r_qp_QPPMDCK>
   286.525

> <r_qp_QPlogKp>
    -2.685

> <r_qp_IP(eV)>
     8.399

> <r_qp_EA(eV)>
     0.410

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.026

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    88.251

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
    29.602

> <r_qp_PSA>
    98.598

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0386393149097815

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,299972045
                    3D
 Structure written by MMmdl.
 52 54  0  0  1  0            999 V2000
   -5.3645    1.8308   -1.8634 C   0  0  0  0  0  0
   -4.3807    1.8532   -0.8685 C   0  0  0  0  0  0
   -3.0788    1.3091   -1.0670 C   0  0  0  0  0  0
   -2.7744    0.7415   -2.3176 C   0  0  0  0  0  0
   -3.7531    0.7162   -3.3092 C   0  0  0  0  0  0
   -5.0193    1.2481   -3.0828 C   0  0  0  0  0  0
   -2.3506    1.5146    0.1628 C   0  0  0  0  0  0
   -3.2123    2.1468    1.0679 C   0  0  0  0  0  0
   -4.4042    2.3625    0.4114 N   0  0  0  0  0  0
   -2.9843    2.6457    2.4070 C   0  0  0  0  0  0
   -1.9483    2.0740    3.0495 N   0  0  0  0  0  0
   -3.7005    3.5202    2.8995 O   0  0  0  0  0  0
   -1.5038    2.3739    4.4107 C   0  0  0  0  0  0
   -2.4773    1.9250    5.5333 C   0  0  0  0  0  0
   -1.9531    2.2076    6.9551 C   0  0  0  0  0  0
   -0.5292    1.6692    7.1695 C   0  0  0  0  0  0
    0.4391    2.2189    6.1100 C   0  0  0  0  0  0
   -0.0443    1.9317    4.6750 C   0  0  0  0  0  0
   -6.3489    2.2458   -1.7045 H   0  0  0  0  0  0
   -1.7977    0.3241   -2.5127 H   0  0  0  0  0  0
   -3.5256    0.2769   -4.2694 H   0  0  0  0  0  0
   -5.7532    1.2112   -3.8746 H   0  0  0  0  0  0
   -5.1765    2.8346    0.8593 H   0  0  0  0  0  0
   -1.4861    1.2985    2.5969 H   0  0  0  0  0  0
   -1.4684    3.4642    4.4825 H   0  0  0  0  0  0
   -3.4489    2.4054    5.4117 H   0  0  0  0  0  0
   -2.6443    0.8502    5.4445 H   0  0  0  0  0  0
   -1.9631    3.2838    7.1349 H   0  0  0  0  0  0
   -2.6289    1.7726    7.6926 H   0  0  0  0  0  0
   -0.1778    1.9335    8.1675 H   0  0  0  0  0  0
   -0.5392    0.5788    7.1272 H   0  0  0  0  0  0
    0.5490    3.2960    6.2450 H   0  0  0  0  0  0
    1.4320    1.7924    6.2584 H   0  0  0  0  0  0
    0.0330    0.8562    4.5080 H   0  0  0  0  0  0
    0.6302    2.4107    3.9639 H   0  0  0  0  0  0
   -1.0202    1.1814    0.3631 N   0  0  0  0  0  0
   -0.5271   -0.0673    0.2307 C   0  0  0  0  0  0
   -1.1990   -1.0471   -0.1020 O   0  0  0  0  0  0
    0.9737   -0.2404    0.5457 C   0  0  1  0  0  0
    1.1636   -1.1189    1.7998 C   0  0  0  0  0  0
    1.7785   -0.7968   -0.6580 C   0  0  0  0  0  0
    1.7430    0.0782   -1.9245 C   0  0  0  0  0  0
   -0.4250    1.8921    0.7630 H   0  0  0  0  0  0
    1.3932    0.7390    0.7867 H   0  0  0  0  0  0
    0.6301   -0.7112    2.6596 H   0  0  0  0  0  0
    2.2159   -1.1856    2.0780 H   0  0  0  0  0  0
    0.7994   -2.1354    1.6417 H   0  0  0  0  0  0
    2.8219   -0.9129   -0.3607 H   0  0  0  0  0  0
    1.4307   -1.8004   -0.9095 H   0  0  0  0  0  0
    2.3832   -0.3397   -2.7019 H   0  0  0  0  0  0
    2.0937    1.0893   -1.7158 H   0  0  0  0  0  0
    0.7365    0.1510   -2.3376 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 38  2  0  0  0
 37 39  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 44  1  0  0  0
 40 45  1  0  0  0
 40 46  1  0  0  0
 40 47  1  0  0  0
 41 42  1  0  0  0
 41 48  1  0  0  0
 41 49  1  0  0  0
 42 50  1  0  0  0
 42 51  1  0  0  0
 42 52  1  0  0  0
M  END
> <s_m_entry_id>
7773

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34110.182028593

> <r_psp_Prime_Solv_GB>
-5187.99966819644

> <r_psp_Prime_Coulomb>
-26461.7041600145

> <r_psp_Prime_vdW>
-4056.49037056543

> <r_psp_Prime_Covalent>
4418.87985872949

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.43506621268

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.180088345858

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.137985974547

> <r_psp_Prime_Bond_SGB>
49974.308999866

> <r_psp_Prime_Angle_Covalent>
2223.17465826286

> <r_psp_Prime_Angle_SGB>
-21653.553589255

> <r_psp_Prime_Torsion_Covalent>
1728.56721449208

> <r_psp_Prime_NB14_LJ>
4242.13263949066

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25598.3635715467

> <r_psp_Prime_NB14_SGB>
-15627.7144411331

> <r_psp_Prime_NBShort_LJ>
-7883.68258601673

> <r_psp_Prime_NBShort_Lipo>
-2176.43506621268

> <r_psp_Prime_NBShort_Elec>
-53080.8180293276

> <r_psp_Prime_NBShort_SGB>
18023.7630753604

> <r_psp_Prime_NBLong_LJ>
-414.940424039353

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1020.7502977664

> <r_psp_Prime_NBLong_SGB>
-1162.57478008308

> <r_psp_Prime_Self_SGB>
-34742.2289329516

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
697

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtOSF1DKD1PKVtDQEBIXShbQ0gzXSlbQ0gyXVtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.137998

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,299972045-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1986

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-8.0141730273711

> <r_i_glide_ligand_efficiency>
-0.320566921094844

> <r_i_glide_ligand_efficiency_sa>
-0.937343362559878

> <r_i_glide_ligand_efficiency_ln>
-1.89959917287242

> <r_i_glide_gscore>
-8.0141730273711

> <r_i_glide_evdw>
-43.3014793395996

> <r_i_glide_ecoul>
-0.948898077011108

> <r_i_glide_energy>
-44.2503774166107

> <r_i_glide_einternal>
5.87763595581055

> <r_i_glide_emodel>
-62.31062112953

> <i_i_glide_confnum>
121

> <i_i_glide_posenum>
243

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
299972045

> <s_rge_R1_s_m_title>
299972045

> <s_rge_R1_s_m_entry_id>
17630

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.848

> <s_rge_R1_s_m_smiles>
[*]NC(=O)[C@H](C)CC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
697

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
848

> <r_rge_R1_r_sd_MW>
101.1469

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
43.09

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.7221

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NC(=O)[C@H](C)CC

> <i_rge_R1_i_sd_canvasUID>
789

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NC(=O)[C@H](C)CC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
9c6102f9e7aaff558b7a6fe81533fbf44fb9ed6d4ccec1701f1f0476

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-40.983494038046

> <r_psp_MMGBSA_dG_Bind_Coulomb>
0.0769162135038641

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.53374685858853

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0824832626769876

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.5828649668451

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.8997535827193

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.8285624632426

> <r_psp_Lig_Strain_Energy>
6.12232824564182

> <r_psp_Lig_Strain_Coulomb>
1.73056104838357

> <r_psp_Lig_Strain_Covalent>
2.53394772670136

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0367191524968173

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.718856392363278

> <r_psp_Lig_Strain_vdW>
2.61339501541694

> <r_psp_Ligand_Energy>
26.052506178833

> <r_psp_Ligand_Coulomb>
-2.86526228504031

> <r_psp_Ligand_Covalent>
25.9395860494891

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.32756890835596

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.3476414165663

> <r_psp_Ligand_vdW>
14.6533927393064

> <r_psp_Complex_Energy>
-34110.182028593

> <r_psp_Complex_Coulomb>
-26461.7041600145

> <r_psp_Complex_Covalent>
4418.87985872949

> <r_psp_Complex_Hbond>
-550.180088345858

> <r_psp_Complex_Lipo>
-2176.43506621268

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.99966819644

> <r_psp_Complex_vdW>
-4056.49037056543

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-47.1058222836364

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-1.65364483491794

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0824832626767602

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.5461458143436

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
29.6186099750848

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.4419574786639

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.63933976152184

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.45900964228276

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.7143162632255

> <r_i_glide_lipo>
-4.47319461335516

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.20881720490175

> <r_i_glide_erotb>
0.975247469417461

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1828

> <s_rge_R1_s_st_Chirality_1>
4_R_2_6_5_10

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   341.452

> <r_qp_dipole>
     4.416

> <r_qp_SASA>
   636.645

> <r_qp_FOSA>
   383.771

> <r_qp_FISA>
    90.676

> <r_qp_PISA>
   162.199

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1152.299

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0169257

> <r_qp_ACxDN^.5/SA>
   0.0088854

> <r_qp_glob>
   0.8349190

> <r_qp_QPpolrz>
    38.300

> <r_qp_QPlogPC16>
    11.158

> <r_qp_QPlogPoct>
    17.568

> <r_qp_QPlogPw>
     8.738

> <r_qp_QPlogPo/w>
     4.221

> <r_qp_QPlogS>
    -5.458

> <r_qp_CIQPlogS>
    -4.974

> <r_qp_QPlogHERG>
    -4.977

> <r_qp_QPPCaco>
  1367.799

> <r_qp_QPlogBB>
    -0.605

> <r_qp_QPPMDCK>
   694.023

> <r_qp_QPlogKp>
    -2.139

> <r_qp_IP(eV)>
     8.284

> <r_qp_EA(eV)>
     0.564

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.697

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    80.613

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00862760757171837

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,299972045
                    3D
 Structure written by MMmdl.
 52 54  0  0  1  0            999 V2000
    3.2516   -4.4235   -1.5814 C   0  0  0  0  0  0
    2.8986   -3.4331   -0.6582 C   0  0  0  0  0  0
    2.2954   -2.2041   -1.0442 C   0  0  0  0  0  0
    2.0459   -1.9838   -2.4102 C   0  0  0  0  0  0
    2.3922   -2.9685   -3.3337 C   0  0  0  0  0  0
    2.9822   -4.1610   -2.9245 C   0  0  0  0  0  0
    2.0746   -1.4256    0.1488 C   0  0  0  0  0  0
    2.5174   -2.2108    1.2238 C   0  0  0  0  0  0
    3.0269   -3.3854    0.7082 N   0  0  0  0  0  0
    2.5467   -1.8957    2.6395 C   0  0  0  0  0  0
    2.6892   -2.9605    3.4555 N   0  0  0  0  0  0
    2.4267   -0.7414    3.0499 O   0  0  0  0  0  0
    2.7512   -2.9196    4.9179 C   0  0  0  0  0  0
    2.4409   -4.2881    5.5712 C   0  0  0  0  0  0
    2.5228   -4.2729    7.1103 C   0  0  0  0  0  0
    3.8481   -3.6812    7.6160 C   0  0  0  0  0  0
    4.0833   -2.2741    7.0434 C   0  0  0  0  0  0
    4.0239   -2.2505    5.5032 C   0  0  0  0  0  0
    3.7105   -5.3526   -1.2772 H   0  0  0  0  0  0
    1.5909   -1.0639   -2.7466 H   0  0  0  0  0  0
    2.2011   -2.8036   -4.3840 H   0  0  0  0  0  0
    3.2388   -4.9020   -3.6675 H   0  0  0  0  0  0
    3.4288   -4.0969    1.3011 H   0  0  0  0  0  0
    2.8477   -3.8644    3.0363 H   0  0  0  0  0  0
    1.9238   -2.2798    5.2363 H   0  0  0  0  0  0
    1.4524   -4.6358    5.2670 H   0  0  0  0  0  0
    3.1609   -5.0233    5.2075 H   0  0  0  0  0  0
    1.6909   -3.6910    7.5100 H   0  0  0  0  0  0
    2.3971   -5.2847    7.4975 H   0  0  0  0  0  0
    3.8466   -3.6440    8.7061 H   0  0  0  0  0  0
    4.6743   -4.3352    7.3330 H   0  0  0  0  0  0
    3.3314   -1.5919    7.4429 H   0  0  0  0  0  0
    5.0474   -1.8927    7.3822 H   0  0  0  0  0  0
    4.9018   -2.7769    5.1258 H   0  0  0  0  0  0
    4.1054   -1.2178    5.1618 H   0  0  0  0  0  0
   -1.3849   -2.0018    0.7334 N   0  0  0  0  0  0
   -0.8188   -0.8409    1.0743 C   0  0  0  0  0  0
   -0.8601   -0.4163    2.2275 O   0  0  0  0  0  0
   -0.0984   -0.0440   -0.0387 C   0  0  2  0  0  0
    1.4435   -0.0354    0.1527 C   0  0  0  0  0  0
   -0.6411    1.4052   -0.1677 C   0  0  0  0  0  0
   -2.1355    1.5149   -0.5212 C   0  0  0  0  0  0
   -1.8631   -2.5535    1.4305 H   0  0  0  0  0  0
   -1.3349   -2.3357   -0.2176 H   0  0  0  0  0  0
   -0.2985   -0.5315   -0.9952 H   0  0  0  0  0  0
    1.6904    0.5196    1.0566 H   0  0  0  0  0  0
    1.8957    0.5446   -0.6530 H   0  0  0  0  0  0
   -0.4503    1.9603    0.7526 H   0  0  0  0  0  0
   -0.0789    1.9250   -0.9449 H   0  0  0  0  0  0
   -2.4258    2.5576   -0.6521 H   0  0  0  0  0  0
   -2.7683    1.0974    0.2623 H   0  0  0  0  0  0
   -2.3605    0.9903   -1.4502 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  2  0  0  0
 37 39  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 45  1  0  0  0
 40 46  1  0  0  0
 40 47  1  0  0  0
 41 42  1  0  0  0
 41 48  1  0  0  0
 41 49  1  0  0  0
 42 50  1  0  0  0
 42 51  1  0  0  0
 42 52  1  0  0  0
M  END
> <s_m_entry_id>
7183

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34153.9582685959

> <r_psp_Prime_Solv_GB>
-5192.27195628631

> <r_psp_Prime_Coulomb>
-26506.9561707624

> <r_psp_Prime_vdW>
-4056.05571637769

> <r_psp_Prime_Covalent>
4423.03646314473

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.29480293068

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.163551396028

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.63828513015

> <r_psp_Prime_Bond_SGB>
50007.5750700884

> <r_psp_Prime_Angle_Covalent>
2225.62006643165

> <r_psp_Prime_Angle_SGB>
-21682.5868081854

> <r_psp_Prime_Torsion_Covalent>
1729.77811158293

> <r_psp_Prime_NB14_LJ>
4239.5095952588

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25536.0868116163

> <r_psp_Prime_NB14_SGB>
-15613.0950064087

> <r_psp_Prime_NBShort_LJ>
-7880.51548181092

> <r_psp_Prime_NBShort_Lipo>
-2175.29480293068

> <r_psp_Prime_NBShort_Elec>
-53062.0557079132

> <r_psp_Prime_NBShort_SGB>
18023.7992575344

> <r_psp_Prime_NBLong_LJ>
-415.049829825559

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.01272553459

> <r_psp_Prime_NBLong_SGB>
-1167.43547399016

> <r_psp_Prime_Self_SGB>
-34760.5289953249

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
107

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NAQEhdKEMoPU8pW05IMl0pW0NIMl1bQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF0zW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTM=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
30.005081

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,299972045-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1988

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.6985199934057

> <r_i_glide_ligand_efficiency>
-0.307940799736228

> <r_i_glide_ligand_efficiency_sa>
-0.900424359782068

> <r_i_glide_ligand_efficiency_ln>
-1.82477994446452

> <r_i_glide_gscore>
-7.6985199934057

> <r_i_glide_evdw>
-38.3519554138184

> <r_i_glide_ecoul>
-0.831033170223236

> <r_i_glide_energy>
-39.1829885840416

> <r_i_glide_einternal>
2.66746354103088

> <r_i_glide_emodel>
-56.4089168071924

> <i_i_glide_confnum>
58

> <i_i_glide_posenum>
358

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
299972045

> <s_rge_R1_s_m_title>
299972045

> <s_rge_R1_s_m_entry_id>
17631

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.848

> <s_rge_R1_s_m_smiles>
[*]C[C@@H](C(=O)N)CC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
697

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
848

> <r_rge_R1_r_sd_MW>
101.1469

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
43.09

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.7221

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NC(=O)[C@H](C)CC

> <i_rge_R1_i_sd_canvasUID>
789

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NC(=O)[C@H](C)CC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
5b675f363198f130b727c5ddf6f83ee7611f01faf9b1c317530841d9

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-41.0799638226672

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.80949460835109

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.8603538507823

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0659463128474727

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.8686918604853

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
26.332390940297

> <r_psp_MMGBSA_dG_Bind_vdW>
-44.5285758319769

> <r_psp_Lig_Strain_Energy>
8.87288857019715

> <r_psp_Lig_Strain_Coulomb>
-0.804770995198673

> <r_psp_Lig_Strain_Covalent>
6.8605547188944

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0868147644287327

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.441138200740568

> <r_psp_Lig_Strain_vdW>
2.4627814101896

> <r_psp_Ligand_Energy>
-17.6272640394247

> <r_psp_Ligand_Coulomb>
-41.2308622110113

> <r_psp_Ligand_Covalent>
25.7695834725358

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.90147873271318

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.0525668640163

> <r_psp_Ligand_vdW>
11.7880602957803

> <r_psp_Complex_Energy>
-34153.9582685959

> <r_psp_Complex_Coulomb>
-26506.9561707624

> <r_psp_Complex_Covalent>
4423.03646314473

> <r_psp_Complex_Hbond>
-550.163551396028

> <r_psp_Complex_Lipo>
-2175.29480293068

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5192.27195628631

> <r_psp_Complex_vdW>
-4056.05571637769

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.9528523928093

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.00472361319044

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0659463128472453

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.7818770960516

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
25.8912527395578

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.991357242171

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.64319855290669

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.46479782936003

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.73718249314687

> <r_i_glide_lipo>
-3.96323901879957

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.50573445289627

> <r_i_glide_erotb>
0.812706224514551

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2133

> <s_rge_R1_s_st_Chirality_1>
4_R_2_6_5_10

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
1

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   341.452

> <r_qp_dipole>
     8.843

> <r_qp_SASA>
   651.181

> <r_qp_FOSA>
   377.397

> <r_qp_FISA>
   112.771

> <r_qp_PISA>
   161.013

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1162.922

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0672465

> <r_qp_ACxDN^.5/SA>
   0.0153567

> <r_qp_glob>
   0.8212909

> <r_qp_QPpolrz>
    38.071

> <r_qp_QPlogPC16>
    11.856

> <r_qp_QPlogPoct>
    21.651

> <r_qp_QPlogPw>
    14.457

> <r_qp_QPlogPo/w>
     2.711

> <r_qp_QPlogS>
    -4.064

> <r_qp_CIQPlogS>
    -3.769

> <r_qp_QPlogHERG>
    -3.817

> <r_qp_QPPCaco>
   534.190

> <r_qp_QPlogBB>
    -0.913

> <r_qp_QPPMDCK>
   411.997

> <r_qp_QPlogKp>
    -2.455

> <r_qp_IP(eV)>
     8.508

> <r_qp_EA(eV)>
     0.495

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.007

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    91.640

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
    24.974

> <r_qp_PSA>
    95.070

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.103363424399297

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,299972045
                    3D
 Structure written by MMmdl.
 52 54  0  0  1  0            999 V2000
    2.3729   -4.9422   -1.4812 C   0  0  0  0  0  0
    2.4004   -3.7748   -0.7100 C   0  0  0  0  0  0
    1.8241   -2.5505   -1.1509 C   0  0  0  0  0  0
    1.2030   -2.5209   -2.4116 C   0  0  0  0  0  0
    1.1739   -3.6808   -3.1838 C   0  0  0  0  0  0
    1.7478   -4.8634   -2.7256 C   0  0  0  0  0  0
    2.0322   -1.5683   -0.1175 C   0  0  0  0  0  0
    2.7300   -2.2130    0.9117 C   0  0  0  0  0  0
    2.9222   -3.5274    0.5370 N   0  0  0  0  0  0
    3.1240   -1.6903    2.2053 C   0  0  0  0  0  0
    4.0654   -2.4108    2.8489 N   0  0  0  0  0  0
    2.6330   -0.6556    2.6586 O   0  0  0  0  0  0
    4.6216   -2.1104    4.1702 C   0  0  0  0  0  0
    3.6286   -2.2704    5.3533 C   0  0  0  0  0  0
    4.2611   -2.0037    6.7337 C   0  0  0  0  0  0
    5.5564   -2.8030    6.9476 C   0  0  0  0  0  0
    6.5682   -2.5308    5.8232 C   0  0  0  0  0  0
    5.9776   -2.8121    4.4273 C   0  0  0  0  0  0
    2.8118   -5.8672   -1.1372 H   0  0  0  0  0  0
    0.7515   -1.6127   -2.7828 H   0  0  0  0  0  0
    0.6980   -3.6623   -4.1535 H   0  0  0  0  0  0
    1.7063   -5.7434   -3.3505 H   0  0  0  0  0  0
    3.3875   -4.1909    1.1391 H   0  0  0  0  0  0
    4.3714   -3.2768    2.4310 H   0  0  0  0  0  0
    4.8723   -1.0465    4.1560 H   0  0  0  0  0  0
    2.7697   -1.6105    5.2250 H   0  0  0  0  0  0
    3.2446   -3.2915    5.3526 H   0  0  0  0  0  0
    4.4749   -0.9381    6.8317 H   0  0  0  0  0  0
    3.5444   -2.2412    7.5208 H   0  0  0  0  0  0
    5.9952   -2.5487    7.9132 H   0  0  0  0  0  0
    5.3281   -3.8693    6.9866 H   0  0  0  0  0  0
    6.8945   -1.4909    5.8750 H   0  0  0  0  0  0
    7.4628   -3.1360    5.9752 H   0  0  0  0  0  0
    5.8377   -3.8906    4.3382 H   0  0  0  0  0  0
    6.7024   -2.5232    3.6646 H   0  0  0  0  0  0
    0.9664    3.4397    0.6213 N   0  0  0  0  0  0
    0.3046    2.4247    1.1837 C   0  0  0  0  0  0
    0.3046    2.2496    2.4010 O   0  0  0  0  0  0
   -0.4630    1.4680    0.2469 C   0  0  2  0  0  0
   -1.9725    1.4872    0.5688 C   0  0  0  0  0  0
    0.0963    0.0217    0.2894 C   0  0  0  0  0  0
    1.5564   -0.1269   -0.1899 C   0  0  0  0  0  0
    1.4845    4.0854    1.1990 H   0  0  0  0  0  0
    0.9589    3.5635   -0.3803 H   0  0  0  0  0  0
   -0.3577    1.8284   -0.7785 H   0  0  0  0  0  0
   -2.3834    2.4963    0.5080 H   0  0  0  0  0  0
   -2.1779    1.1099    1.5720 H   0  0  0  0  0  0
   -2.5325    0.8705   -0.1351 H   0  0  0  0  0  0
    0.0053   -0.3772    1.3020 H   0  0  0  0  0  0
   -0.5325   -0.6147   -0.3357 H   0  0  0  0  0  0
    2.2091    0.5175    0.3985 H   0  0  0  0  0  0
    1.6430    0.2485   -1.2103 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  2  0  0  0
 37 39  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 45  1  0  0  0
 40 46  1  0  0  0
 40 47  1  0  0  0
 40 48  1  0  0  0
 41 42  1  0  0  0
 41 49  1  0  0  0
 41 50  1  0  0  0
 42 51  1  0  0  0
 42 52  1  0  0  0
M  END
> <s_m_entry_id>
7170

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34157.9736512855

> <r_psp_Prime_Solv_GB>
-5187.59485734348

> <r_psp_Prime_Coulomb>
-26506.6411024469

> <r_psp_Prime_vdW>
-4063.96417625746

> <r_psp_Prime_Covalent>
4422.39328746092

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.20896907444

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.705299636639

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.280460427983

> <r_psp_Prime_Bond_SGB>
50003.3374976769

> <r_psp_Prime_Angle_Covalent>
2223.71584947603

> <r_psp_Prime_Angle_SGB>
-21678.4962046535

> <r_psp_Prime_Torsion_Covalent>
1731.3969775569

> <r_psp_Prime_NB14_LJ>
4240.357244464

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25558.051182378

> <r_psp_Prime_NB14_SGB>
-15621.6937057551

> <r_psp_Prime_NBShort_LJ>
-7889.13344693938

> <r_psp_Prime_NBShort_Lipo>
-2175.20896907444

> <r_psp_Prime_NBShort_Elec>
-53083.7893538056

> <r_psp_Prime_NBShort_SGB>
18030.9626337524

> <r_psp_Prime_NBLong_LJ>
-415.187973782076

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.09706898083

> <r_psp_Prime_NBLong_SGB>
-1163.34536563497

> <r_psp_Prime_Self_SGB>
-34758.3597127291

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
94

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NIMl1bQ0BASF0oW0NIM10pQyg9TylbTkgyXSljKFtuSF0yKUMoPU8pW05IXVtDSF0zW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTM=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
32.656375

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,299972045-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1991

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-8.79260311414547

> <r_i_glide_ligand_efficiency>
-0.351704124565819

> <r_i_glide_ligand_efficiency_sa>
-1.02838909772966

> <r_i_glide_ligand_efficiency_ln>
-2.08411043110522

> <r_i_glide_gscore>
-8.79260311414547

> <r_i_glide_evdw>
-43.0247497558594

> <r_i_glide_ecoul>
-4.04291820526123

> <r_i_glide_energy>
-47.0676679611206

> <r_i_glide_einternal>
6.61614942550659

> <r_i_glide_emodel>
-66.9341812852762

> <i_i_glide_confnum>
53

> <i_i_glide_posenum>
382

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
299972045

> <s_rge_R1_s_m_title>
299972045

> <s_rge_R1_s_m_entry_id>
17632

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.848

> <s_rge_R1_s_m_smiles>
[*]CC[C@@H](C)C(=O)N

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
697

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
848

> <r_rge_R1_r_sd_MW>
101.1469

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
43.09

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.7221

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NC(=O)[C@H](C)CC

> <i_rge_R1_i_sd_canvasUID>
789

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NC(=O)[C@H](C)CC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
92ae0601fa74834e68fa1605cd84b2162bd08da9bc43127b5786223d

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-44.9735680150843

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-7.20704930703505

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.23473894184554

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.607694553457577

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.1364858984384

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
31.937775432044

> <r_psp_MMGBSA_dG_Bind_vdW>
-52.1948526299329

> <r_psp_Lig_Strain_Energy>
7.31642259620284

> <r_psp_Lig_Strain_Coulomb>
-0.428884972496235

> <r_psp_Lig_Strain_Covalent>
6.23493980995901

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.247137324171521

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.584966002862473

> <r_psp_Lig_Strain_vdW>
2.34247108577409

> <r_psp_Ligand_Energy>
-17.7490425366543

> <r_psp_Ligand_Coulomb>
-40.5182391968212

> <r_psp_Ligand_Covalent>
25.7520226976609

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.54785083852532

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.9808524129305

> <r_psp_Ligand_vdW>
11.5458772139619

> <r_psp_Complex_Energy>
-34157.9736512855

> <r_psp_Complex_Coulomb>
-26506.6411024469

> <r_psp_Complex_Covalent>
4422.39328746092

> <r_psp_Complex_Hbond>
-550.705299636639

> <r_psp_Complex_Lipo>
-2175.20896907444

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.59485734348

> <r_psp_Complex_vdW>
-4063.96417625746

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-52.2899906112361

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.77816433458065

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.60769455345735

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.8893485742619

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
32.5227414349083

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-54.5373237157114

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.79894272060337

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.69841408090506

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.6600833686517

> <r_i_glide_lipo>
-4.13327898925158

> <r_i_glide_hbond>
-0.32

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.55689637572919

> <r_i_glide_erotb>
0.975247469417461

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
574

> <s_rge_R1_s_st_Chirality_1>
4_R_2_6_5_10

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
1

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   341.452

> <r_qp_dipole>
     6.452

> <r_qp_SASA>
   672.287

> <r_qp_FOSA>
   370.447

> <r_qp_FISA>
   128.292

> <r_qp_PISA>
   173.548

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1176.526

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0353874

> <r_qp_ACxDN^.5/SA>
   0.0148746

> <r_qp_glob>
   0.8016987

> <r_qp_QPpolrz>
    38.735

> <r_qp_QPlogPC16>
    12.196

> <r_qp_QPlogPoct>
    21.469

> <r_qp_QPlogPw>
    15.054

> <r_qp_QPlogPo/w>
     2.686

> <r_qp_QPlogS>
    -4.257

> <r_qp_CIQPlogS>
    -3.769

> <r_qp_QPlogHERG>
    -4.194

> <r_qp_QPPCaco>
   348.558

> <r_qp_QPlogBB>
    -1.129

> <r_qp_QPPMDCK>
   285.630

> <r_qp_QPlogKp>
    -2.697

> <r_qp_IP(eV)>
     8.400

> <r_qp_EA(eV)>
     0.399

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.025

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    88.173

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
    29.778

> <r_qp_PSA>
    99.112

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0379915248476446

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,299974782
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
   -3.2426    1.8791    0.0098 C   0  0  0  0  0  0
   -2.1627    0.9896    0.0198 C   0  0  0  0  0  0
   -2.3324   -0.4235    0.0264 C   0  0  0  0  0  0
   -3.6420   -0.9376    0.0249 C   0  0  0  0  0  0
   -4.7206   -0.0553    0.0157 C   0  0  0  0  0  0
   -4.5213    1.3223    0.0081 C   0  0  0  0  0  0
   -1.0191   -1.0230    0.0373 C   0  0  0  0  0  0
   -0.0950    0.0369    0.0284 C   0  0  0  0  0  0
   -0.8074    1.2161    0.0289 N   0  0  0  0  0  0
    1.3561    0.0474    0.0602 C   0  0  0  0  0  0
    1.9392   -1.1632   -0.0292 N   0  0  0  0  0  0
    1.9848    1.1014    0.1806 O   0  0  0  0  0  0
    3.3780   -1.4353   -0.0093 C   0  0  0  0  0  0
    4.1315   -1.0754   -1.3152 C   0  0  0  0  0  0
    5.6310   -1.4319   -1.2794 C   0  0  0  0  0  0
    6.3326   -0.8876   -0.0242 C   0  0  0  0  0  0
    5.6331   -1.3680    1.2579 C   0  0  0  0  0  0
    4.1357   -1.0041    1.2761 C   0  0  0  0  0  0
   -3.1022    2.9500    0.0044 H   0  0  0  0  0  0
   -3.8156   -2.0037    0.0319 H   0  0  0  0  0  0
   -5.7278   -0.4460    0.0154 H   0  0  0  0  0  0
   -5.3804    1.9769    0.0013 H   0  0  0  0  0  0
   -0.3438    2.1135    0.0346 H   0  0  0  0  0  0
    1.3683   -1.9008   -0.4168 H   0  0  0  0  0  0
    3.4094   -2.5255    0.0340 H   0  0  0  0  0  0
    3.6637   -1.5684   -2.1687 H   0  0  0  0  0  0
    4.0486   -0.0010   -1.4870 H   0  0  0  0  0  0
    5.7438   -2.5168   -1.3124 H   0  0  0  0  0  0
    6.1236   -1.0497   -2.1743 H   0  0  0  0  0  0
    7.3771   -1.2009   -0.0168 H   0  0  0  0  0  0
    6.3414    0.2033   -0.0517 H   0  0  0  0  0  0
    5.7428   -2.4500    1.3458 H   0  0  0  0  0  0
    6.1278   -0.9420    2.1317 H   0  0  0  0  0  0
    4.0671    0.0779    1.3927 H   0  0  0  0  0  0
    3.6661   -1.4458    2.1562 H   0  0  0  0  0  0
   -2.6787   -4.7932    0.7713 F   0  0  0  0  0  0
   -1.3568   -4.6016    0.7707 C   0  0  1  0  0  0
   -0.8625   -4.6293   -0.6671 C   0  0  0  0  0  0
   -1.0602   -3.1862   -1.1151 C   0  0  0  0  0  0
   -0.7545   -2.3687    0.0530 N   0  0  0  0  0  0
   -1.0736   -3.1667    1.2384 C   0  0  0  0  0  0
   -0.8976   -5.3601    1.4053 H   0  0  0  0  0  0
    0.1867   -4.9202   -0.7383 H   0  0  0  0  0  0
   -1.4264   -5.3235   -1.2919 H   0  0  0  0  0  0
   -0.3815   -2.9178   -1.9258 H   0  0  0  0  0  0
   -2.0786   -3.0108   -1.4661 H   0  0  0  0  0  0
   -1.9526   -2.7794    1.7573 H   0  0  0  0  0  0
   -0.2191   -3.1559    1.9159 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 37 42  1  0  0  0
 38 39  1  0  0  0
 38 43  1  0  0  0
 38 44  1  0  0  0
 39 40  1  0  0  0
 39 45  1  0  0  0
 39 46  1  0  0  0
 40 41  1  0  0  0
 41 47  1  0  0  0
 41 48  1  0  0  0
M  END
> <s_m_entry_id>
7597

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34109.0762575245

> <r_psp_Prime_Solv_GB>
-5194.0222589068

> <r_psp_Prime_Coulomb>
-26477.0315662785

> <r_psp_Prime_vdW>
-4039.29887302423

> <r_psp_Prime_Covalent>
4423.94928000109

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.30468500444

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.115620324051

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
469.015902943259

> <r_psp_Prime_Bond_SGB>
49964.1337465233

> <r_psp_Prime_Angle_Covalent>
2228.65288798363

> <r_psp_Prime_Angle_SGB>
-21647.7218358312

> <r_psp_Prime_Torsion_Covalent>
1726.2804890742

> <r_psp_Prime_NB14_LJ>
4238.27465762157

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25549.1464817039

> <r_psp_Prime_NB14_SGB>
-15625.2845727729

> <r_psp_Prime_NBShort_LJ>
-7862.82223937978

> <r_psp_Prime_NBShort_Lipo>
-2176.30468500444

> <r_psp_Prime_NBShort_Elec>
-53042.0655865974

> <r_psp_Prime_NBShort_SGB>
18018.6970852182

> <r_psp_Prime_NBLong_LJ>
-414.751291266022

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1015.88753861493

> <r_psp_Prime_NBLong_SGB>
-1166.90424256957

> <r_psp_Prime_Self_SGB>
-34736.9424394746

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
521

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oW0NIMl0zKVtDSDJdW0NIMl1bQ0BASF0zRiljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0162

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0162

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
31.582891

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,299974782-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1646

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-7.96007374416939

> <r_i_glide_ligand_efficiency>
-0.331669739340391

> <r_i_glide_ligand_efficiency_sa>
-0.956701077081817

> <r_i_glide_ligand_efficiency_ln>
-1.90521091096294

> <r_i_glide_gscore>
-7.96007374416939

> <r_i_glide_evdw>
-32.9895629882812

> <r_i_glide_ecoul>
-0.917961716651917

> <r_i_glide_energy>
-33.9075247049332

> <r_i_glide_einternal>
2.52937602996826

> <r_i_glide_emodel>
-43.5827157532254

> <i_i_glide_confnum>
26

> <i_i_glide_posenum>
218

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
299974782

> <s_rge_R1_s_m_title>
299974782

> <s_rge_R1_s_m_entry_id>
17350

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.697

> <s_rge_R1_s_m_smiles>
[*]N(C1)CCC1F

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
566

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
697

> <r_rge_R1_r_sd_MW>
89.1114

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
12.03

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.0945

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
FC1CCNC1

> <i_rge_R1_i_sd_canvasUID>
638

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
FC1CCNC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
d5b71b5583a88f9d4e75d9a884a6b317691e6c600c41425ea22934d1

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-24.3635941340035

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-1.38449353171382

> <r_psp_MMGBSA_dG_Bind_Covalent>
8.83301787814344

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0180152408704544

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.0303491179352

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
17.7267683087393

> <r_psp_MMGBSA_dG_Bind_vdW>
-26.4905224302788

> <r_psp_Lig_Strain_Energy>
17.4991329255236

> <r_psp_Lig_Strain_Coulomb>
1.3300400260807

> <r_psp_Lig_Strain_Covalent>
8.83321874625612

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.335751282617958

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.364283461755704

> <r_psp_Lig_Strain_vdW>
6.63583940881312

> <r_psp_Ligand_Energy>
10.5383773432617

> <r_psp_Ligand_Coulomb>
-16.7312588038328

> <r_psp_Ligand_Covalent>
24.7097363015357

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.74970354902562

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-5.19724685295282

> <r_psp_Ligand_vdW>
10.5068502475372

> <r_psp_Complex_Energy>
-34109.0762575245

> <r_psp_Complex_Coulomb>
-26477.0315662785

> <r_psp_Complex_Covalent>
4423.94928000109

> <r_psp_Complex_Hbond>
-550.115620324051

> <r_psp_Complex_Lipo>
-2176.30468500444

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5194.0222589068

> <r_psp_Complex_vdW>
-4039.29887302423

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-41.8627270594734

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-2.71453355783524

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.018015240870227

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.366100400548

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
17.3624848469854

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-33.1263618390963

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.01514975558348

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.52272463337522

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-5.83132604875379

> <r_i_glide_lipo>
-4.27360251414607

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.59210704862956

> <r_i_glide_erotb>
0.692808225518091

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1895

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   329.416

> <r_qp_dipole>
     2.847

> <r_qp_SASA>
   600.175

> <r_qp_FOSA>
   356.581

> <r_qp_FISA>
    54.917

> <r_qp_PISA>
   156.954

> <r_qp_WPSA>
    31.723

> <r_qp_volume>
  1076.883

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0075279

> <r_qp_ACxDN^.5/SA>
   0.0082472

> <r_qp_glob>
   0.8465765

> <r_qp_QPpolrz>
    37.158

> <r_qp_QPlogPC16>
     9.971

> <r_qp_QPlogPoct>
    16.860

> <r_qp_QPlogPw>
     8.551

> <r_qp_QPlogPo/w>
     3.780

> <r_qp_QPlogS>
    -4.372

> <r_qp_CIQPlogS>
    -3.905

> <r_qp_QPlogHERG>
    -5.489

> <r_qp_QPPCaco>
   744.768

> <r_qp_QPlogBB>
     0.408

> <r_qp_QPPMDCK>
   593.853

> <r_qp_QPlogKp>
    -3.849

> <r_qp_IP(eV)>
     8.443

> <r_qp_EA(eV)>
     0.520

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.711

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
    31.723

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    50.430

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00197770563060298

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,299980931
                    3D
 Structure written by MMmdl.
 54 56  0  0  1  0            999 V2000
    4.0581    2.4645    3.3976 C   0  0  0  0  0  0
    3.4757    2.1945    2.1544 C   0  0  0  0  0  0
    2.7003    1.0248    1.9042 C   0  0  0  0  0  0
    2.5251    0.1096    2.9600 C   0  0  0  0  0  0
    3.1037    0.3752    4.1992 C   0  0  0  0  0  0
    3.8526    1.5285    4.4101 C   0  0  0  0  0  0
    2.2666    1.0896    0.5248 C   0  0  0  0  0  0
    2.7841    2.2738   -0.0140 C   0  0  0  0  0  0
    3.5055    2.9048    0.9779 N   0  0  0  0  0  0
    2.6994    2.7667   -1.3750 C   0  0  0  0  0  0
    3.0280    4.0649   -1.5341 N   0  0  0  0  0  0
    2.3557    2.0324   -2.3027 O   0  0  0  0  0  0
    3.0144    4.8026   -2.7990 C   0  0  0  0  0  0
    1.6050    5.0456   -3.4032 C   0  0  0  0  0  0
    1.6248    5.8693   -4.7063 C   0  0  0  0  0  0
    2.4300    7.1708   -4.5637 C   0  0  0  0  0  0
    3.8587    6.8901   -4.0714 C   0  0  0  0  0  0
    3.8745    6.0887   -2.7548 C   0  0  0  0  0  0
    4.6444    3.3544    3.5739 H   0  0  0  0  0  0
    1.9487   -0.7926    2.8243 H   0  0  0  0  0  0
    2.9692   -0.3257    5.0101 H   0  0  0  0  0  0
    4.2875    1.7020    5.3836 H   0  0  0  0  0  0
    3.9890    3.7753    0.8122 H   0  0  0  0  0  0
    3.1971    4.6171   -0.7067 H   0  0  0  0  0  0
    3.5288    4.1661   -3.5237 H   0  0  0  0  0  0
    1.1012    4.0971   -3.5927 H   0  0  0  0  0  0
    0.9980    5.5843   -2.6739 H   0  0  0  0  0  0
    2.0551    5.2652   -5.5063 H   0  0  0  0  0  0
    0.6040    6.0971   -5.0156 H   0  0  0  0  0  0
    2.4623    7.6944   -5.5200 H   0  0  0  0  0  0
    1.9254    7.8399   -3.8651 H   0  0  0  0  0  0
    4.4029    6.3359   -4.8377 H   0  0  0  0  0  0
    4.3965    7.8297   -3.9395 H   0  0  0  0  0  0
    3.4958    6.7393   -1.9644 H   0  0  0  0  0  0
    4.9055    5.8434   -2.4952 H   0  0  0  0  0  0
   -1.9261    1.7768   -0.1451 O   0  0  0  0  0  0
   -0.5177    1.6371   -0.2222 C   0  0  0  0  0  0
    0.0009    0.1694   -0.0349 C   0  0  0  0  0  0
   -0.5053   -0.3735    1.3281 C   0  0  0  0  0  0
   -0.6384   -0.6855   -1.1695 C   0  0  0  0  0  0
    1.4904    0.1251   -0.0991 N   0  0  0  0  0  0
    2.1201   -1.1976   -0.1791 C   0  0  0  0  0  0
   -2.1489    2.7000   -0.2854 H   0  0  0  0  0  0
   -0.2009    2.0362   -1.1865 H   0  0  0  0  0  0
   -0.1028    2.3017    0.5367 H   0  0  0  0  0  0
   -1.5943   -0.4226    1.3646 H   0  0  0  0  0  0
   -0.1910    0.2624    2.1559 H   0  0  0  0  0  0
   -0.1404   -1.3814    1.5277 H   0  0  0  0  0  0
   -1.7184   -0.5478   -1.2317 H   0  0  0  0  0  0
   -0.4950   -1.7556   -1.0211 H   0  0  0  0  0  0
   -0.2263   -0.4249   -2.1456 H   0  0  0  0  0  0
    3.1322   -1.1310   -0.5803 H   0  0  0  0  0  0
    1.5938   -1.8546   -0.8669 H   0  0  0  0  0  0
    2.0986   -1.7203    0.7765 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
 40 51  1  0  0  0
 41 42  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
 42 54  1  0  0  0
M  END
> <s_m_entry_id>
7279

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34111.1996002041

> <r_psp_Prime_Solv_GB>
-5189.35530292691

> <r_psp_Prime_Coulomb>
-26472.4618966888

> <r_psp_Prime_vdW>
-4054.10176685522

> <r_psp_Prime_Covalent>
4428.4610333755

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.38996880417

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.099164316944

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
469.355432782988

> <r_psp_Prime_Bond_SGB>
49977.9054130576

> <r_psp_Prime_Angle_Covalent>
2227.0873942711

> <r_psp_Prime_Angle_SGB>
-21650.9960136195

> <r_psp_Prime_Torsion_Covalent>
1732.01820632141

> <r_psp_Prime_NB14_LJ>
4243.81360648877

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25583.4540558474

> <r_psp_Prime_NB14_SGB>
-15632.2067600508

> <r_psp_Prime_NBShort_LJ>
-7882.96478013219

> <r_psp_Prime_NBShort_Lipo>
-2177.38996880417

> <r_psp_Prime_NBShort_Elec>
-53073.3011639265

> <r_psp_Prime_NBShort_SGB>
18029.7144129753

> <r_psp_Prime_NBLong_LJ>
-414.950593211804

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.3852113902

> <r_psp_Prime_NBLong_SGB>
-1165.88822256047

> <r_psp_Prime_Self_SGB>
-34747.8841327292

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
203

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oW0NIM10pQyhbQ0gzXSkoW0NIM10pW0NIMl1bT0hdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0049

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0049

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
43.51621

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,299980931-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1995

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.73194576535909

> <r_i_glide_ligand_efficiency>
-0.309277830614364

> <r_i_glide_ligand_efficiency_sa>
-0.904333861782081

> <r_i_glide_ligand_efficiency_ln>
-1.83270285410703

> <r_i_glide_gscore>
-7.73194576535909

> <r_i_glide_evdw>
-34.7446441650391

> <r_i_glide_ecoul>
-0.609635233879089

> <r_i_glide_energy>
-35.3542793989182

> <r_i_glide_einternal>
5.5311975479126

> <r_i_glide_emodel>
-45.5323306490358

> <i_i_glide_confnum>
136

> <i_i_glide_posenum>
136

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
299980931

> <s_rge_R1_s_m_title>
299980931

> <s_rge_R1_s_m_entry_id>
17635

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.849

> <s_rge_R1_s_m_smiles>
[*]N(C)C(C)(C)CO

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
698

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
849

> <r_rge_R1_r_sd_MW>
103.1628

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
32.26

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.1727

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCC(C)(C)NC

> <i_rge_R1_i_sd_canvasUID>
790

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCC(C)(C)NC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
a3e66824c31169b64602433af0e313d030c8194ee53ef9cc339ad33d

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-42.5481415597387

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.25601244461359

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.79198435762373

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00155923376337341

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.9599063342553

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
26.6831331559542

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.8057810605878

> <r_psp_Lig_Strain_Energy>
11.5182562033769

> <r_psp_Lig_Strain_Coulomb>
0.395286639020703

> <r_psp_Lig_Strain_Covalent>
6.79218522573601

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0599770572163327

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.02306409120314

> <r_psp_Lig_Strain_vdW>
5.293871372607

> <r_psp_Ligand_Energy>
26.5995820893874

> <r_psp_Ligand_Coulomb>
-8.29007030121832

> <r_psp_Ligand_Covalent>
31.2625231964646

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.90543013243804

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.48665572027392

> <r_psp_Ligand_vdW>
15.019215046853

> <r_psp_Complex_Energy>
-34111.1996002041

> <r_psp_Complex_Coulomb>
-26472.4618966888

> <r_psp_Complex_Covalent>
4428.4610333755

> <r_psp_Complex_Hbond>
-550.099164316944

> <r_psp_Complex_Lipo>
-2177.38996880417

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.35530292691

> <r_psp_Complex_vdW>
-4054.10176685522

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-54.0663977630611

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.65129908367453

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00155923376314604

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.0198833914669

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
27.7061972471593

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-51.0996524331995

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.70192566238955

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.55288849358432

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.0851846145692

> <r_i_glide_lipo>
-4.78062286138241

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.08776165635067

> <r_i_glide_erotb>
0.9651162457078

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2108

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   343.468

> <r_qp_dipole>
     7.321

> <r_qp_SASA>
   637.231

> <r_qp_FOSA>
   402.203

> <r_qp_FISA>
    87.353

> <r_qp_PISA>
   147.675

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1153.392

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.200

> <r_qp_dip^2/V>
   0.0464705

> <r_qp_ACxDN^.5/SA>
   0.0141341

> <r_qp_glob>
   0.8346793

> <r_qp_QPpolrz>
    37.562

> <r_qp_QPlogPC16>
    11.270

> <r_qp_QPlogPoct>
    19.743

> <r_qp_QPlogPw>
    11.044

> <r_qp_QPlogPo/w>
     3.056

> <r_qp_QPlogS>
    -3.582

> <r_qp_CIQPlogS>
    -3.443

> <r_qp_QPlogHERG>
    -5.637

> <r_qp_QPPCaco>
   366.803

> <r_qp_QPlogBB>
    -0.236

> <r_qp_QPPMDCK>
   185.112

> <r_qp_QPlogKp>
    -4.096

> <r_qp_IP(eV)>
     8.140

> <r_qp_EA(eV)>
     0.438

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.379

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    90.738

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    71.300

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00721773914495385

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,299986284
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.3618    1.7703   -0.2430 C   0  0  0  0  0  0
   -2.3029    0.8595   -0.1576 C   0  0  0  0  0  0
   -0.9573    1.2668    0.0666 C   0  0  0  0  0  0
   -0.6921    2.6398    0.2180 C   0  0  0  0  0  0
   -1.7440    3.5500    0.1351 C   0  0  0  0  0  0
   -3.0486    3.1211   -0.0917 C   0  0  0  0  0  0
   -0.1439    0.0774    0.0868 C   0  0  0  0  0  0
   -1.0055   -1.0124   -0.0992 C   0  0  0  0  0  0
   -2.2816   -0.5117   -0.2605 N   0  0  0  0  0  0
   -0.6871   -2.4201   -0.2342 C   0  0  0  0  0  0
   -1.7177   -3.2592   -0.0060 N   0  0  0  0  0  0
    0.4433   -2.7976   -0.5460 O   0  0  0  0  0  0
   -1.6599   -4.7213   -0.0628 C   0  0  0  0  0  0
   -0.8153   -5.3886    1.0563 C   0  0  0  0  0  0
   -0.8217   -6.9292    1.0024 C   0  0  0  0  0  0
   -2.2443   -7.5052    0.9254 C   0  0  0  0  0  0
   -3.0206   -6.9128   -0.2616 C   0  0  0  0  0  0
   -3.0549   -5.3722   -0.2261 C   0  0  0  0  0  0
   -4.3791    1.4514   -0.4167 H   0  0  0  0  0  0
    0.3135    2.9912    0.3961 H   0  0  0  0  0  0
   -1.5445    4.6056    0.2490 H   0  0  0  0  0  0
   -3.8395    3.8546   -0.1507 H   0  0  0  0  0  0
   -3.0710   -1.1154   -0.4377 H   0  0  0  0  0  0
   -2.5796   -2.8676    0.3435 H   0  0  0  0  0  0
   -1.1433   -4.9673   -0.9943 H   0  0  0  0  0  0
    0.2170   -5.0383    1.0173 H   0  0  0  0  0  0
   -1.2141   -5.0852    2.0256 H   0  0  0  0  0  0
   -0.2503   -7.2613    0.1341 H   0  0  0  0  0  0
   -0.3055   -7.3322    1.8748 H   0  0  0  0  0  0
   -2.2011   -8.5914    0.8367 H   0  0  0  0  0  0
   -2.7763   -7.2951    1.8545 H   0  0  0  0  0  0
   -2.5605   -7.2417   -1.1946 H   0  0  0  0  0  0
   -4.0381   -7.3056   -0.2720 H   0  0  0  0  0  0
   -3.6832   -5.0733    0.6147 H   0  0  0  0  0  0
   -3.5403   -5.0024   -1.1306 H   0  0  0  0  0  0
    2.9020    1.2060   -2.7214 O   0  0  0  0  0  0
    2.1820    1.7246   -1.6229 C   0  0  0  0  0  0
    2.2630    0.7664   -0.4525 C   0  0  0  0  0  0
    1.3048    0.0595    0.2821 C   0  0  0  0  0  0
    1.8595   -0.6747    1.2391 N   0  0  0  0  0  0
    3.1458   -0.4524    1.1451 C   0  0  0  0  0  0
    3.4495    0.4196    0.1386 N   0  0  0  0  0  0
    2.8124    1.8132   -3.4599 H   0  0  0  0  0  0
    2.5866    2.7039   -1.3661 H   0  0  0  0  0  0
    1.1525    1.8880   -1.9411 H   0  0  0  0  0  0
    3.9287   -0.8753    1.7572 H   0  0  0  0  0  0
    4.3701    0.7380   -0.1281 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 42  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 40 41  2  0  0  0
 41 42  1  0  0  0
 41 46  1  0  0  0
 42 47  1  0  0  0
M  END
> <s_m_entry_id>
7152

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34119.65544973

> <r_psp_Prime_Solv_GB>
-5181.86363785332

> <r_psp_Prime_Coulomb>
-26479.343081162

> <r_psp_Prime_vdW>
-4059.57356685744

> <r_psp_Prime_Covalent>
4423.898352886

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.630879841

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.89010291464

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.307129137007

> <r_psp_Prime_Bond_SGB>
49986.2335531993

> <r_psp_Prime_Angle_Covalent>
2224.88756890182

> <r_psp_Prime_Angle_SGB>
-21653.5367148679

> <r_psp_Prime_Torsion_Covalent>
1731.70365484717

> <r_psp_Prime_NB14_LJ>
4237.41186680641

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25571.8242451195

> <r_psp_Prime_NB14_SGB>
-15630.9262227

> <r_psp_Prime_NBShort_LJ>
-7882.27451033575

> <r_psp_Prime_NBShort_Lipo>
-2175.630879841

> <r_psp_Prime_NBShort_Elec>
-53067.3297456406

> <r_psp_Prime_NBShort_SGB>
18031.6197828118

> <r_psp_Prime_NBLong_LJ>
-414.710923328101

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.16241935903

> <r_psp_Prime_NBLong_SGB>
-1158.89836083284

> <r_psp_Prime_Self_SGB>
-34756.3556754637

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
76

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKGMzW0NIMl1bT0hdKW5bY0hdW25IXTMpYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
0.499999999999999

> <r_epik_Ionization_Penalty>
  0.1354

> <r_epik_Ionization_Penalty_Charging>
  0.1354

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.4610

> <r_epik_Charging_Adjusted_Penalty>
0.596376477788895

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.771936

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,299986284-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
843

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.63056033151063

> <r_i_glide_ligand_efficiency>
-0.345222413260425

> <r_i_glide_ligand_efficiency_sa>
-1.00943645891905

> <r_i_glide_ligand_efficiency_ln>
-2.04570143559043

> <r_i_glide_gscore>
-9.09156033151063

> <r_i_glide_evdw>
-42.4859161376953

> <r_i_glide_ecoul>
-5.15587186813354

> <r_i_glide_energy>
-47.6417880058289

> <r_i_glide_einternal>
4.63236904144287

> <r_i_glide_emodel>
-69.0411253419786

> <i_i_glide_confnum>
151

> <i_i_glide_posenum>
372

> <r_i_glide_eff_state_penalty>
0.461

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
299986284

> <s_rge_R1_s_m_title>
299986284

> <s_rge_R1_s_m_entry_id>
16609

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.339

> <s_rge_R1_s_m_smiles>
[*]c1c(CO)nc[nH]1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
250

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
339

> <r_rge_R1_r_sd_MW>
98.1032

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
48.91

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-1.1428

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCc1c[nH]cn1

> <i_rge_R1_i_sd_canvasUID>
284

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCc1c[nH]cn1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
df0f9d21e1c8dd4b2f374d400ec532f73723c1004e2f787b042fd559

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-35.720485218575

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-11.4421282641961

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.6233170947562

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.792497831458718

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.3167990233414

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
40.3776761623303

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.1700533565727

> <r_psp_Lig_Strain_Energy>
8.32287917291407

> <r_psp_Lig_Strain_Coulomb>
4.75514915513286

> <r_psp_Lig_Strain_Covalent>
5.62351796286886

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0904644419987004

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-2.54075880756287

> <r_psp_Lig_Strain_vdW>
0.394506420476525

> <r_psp_Ligand_Energy>
11.3160762223946

> <r_psp_Ligand_Coulomb>
-8.9851389548212

> <r_psp_Ligand_Covalent>
27.8685099698331

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.78944848018176

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-15.6895336530593

> <r_psp_Ligand_vdW>
9.91168734062384

> <r_psp_Complex_Energy>
-34119.65544973

> <r_psp_Complex_Coulomb>
-26479.343081162

> <r_psp_Complex_Covalent>
4423.898352886

> <r_psp_Complex_Hbond>
-550.89010291464

> <r_psp_Complex_Lipo>
-2175.630879841

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5181.86363785332

> <r_psp_Complex_vdW>
-4059.57356685744

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-44.0433643914439

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-16.1972774193673

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.792497831458491

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.4072634653353

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
42.9184349698944

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.564559777054

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.428819408743

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.1432291131145

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.46682545336374

> <r_i_glide_lipo>
-4.39500064086704

> <r_i_glide_hbond>
-0.32

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.3045921598615

> <r_i_glide_erotb>
0.825709056322713

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
829

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   338.408

> <r_qp_dipole>
     4.257

> <r_qp_SASA>
   635.818

> <r_qp_FOSA>
   272.507

> <r_qp_FISA>
   144.043

> <r_qp_PISA>
   219.268

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1104.511

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     5.700

> <r_qp_dip^2/V>
   0.0164094

> <r_qp_ACxDN^.5/SA>
   0.0179297

> <r_qp_glob>
   0.8127285

> <r_qp_QPpolrz>
    37.574

> <r_qp_QPlogPC16>
    11.925

> <r_qp_QPlogPoct>
    21.425

> <r_qp_QPlogPw>
    14.311

> <r_qp_QPlogPo/w>
     2.581

> <r_qp_QPlogS>
    -4.816

> <r_qp_CIQPlogS>
    -4.428

> <r_qp_QPlogHERG>
    -5.608

> <r_qp_QPPCaco>
   426.519

> <r_qp_QPlogBB>
    -1.131

> <r_qp_QPPMDCK>
   196.951

> <r_qp_QPlogKp>
    -3.018

> <r_qp_IP(eV)>
     8.114

> <r_qp_EA(eV)>
     0.280

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.168

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    89.127

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    97.073

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00496135219277433

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,299986284
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.3194   -1.7227    0.1069 C   0  0  0  0  0  0
   -2.2581   -0.8146    0.0218 C   0  0  0  0  0  0
   -0.8951   -1.2266   -0.0087 C   0  0  0  0  0  0
   -0.6144   -2.6034    0.0576 C   0  0  0  0  0  0
   -1.6684   -3.5109    0.1450 C   0  0  0  0  0  0
   -2.9906   -3.0767    0.1678 C   0  0  0  0  0  0
   -0.0843   -0.0369   -0.1032 C   0  0  0  0  0  0
   -0.9650    1.0548   -0.1110 C   0  0  0  0  0  0
   -2.2506    0.5580   -0.0521 N   0  0  0  0  0  0
   -0.6820    2.4650   -0.2783 C   0  0  0  0  0  0
   -1.5962    3.2923    0.2679 N   0  0  0  0  0  0
    0.3284    2.8547   -0.8654 O   0  0  0  0  0  0
   -1.5518    4.7557    0.2356 C   0  0  0  0  0  0
   -1.7872    5.3882   -1.1623 C   0  0  0  0  0  0
   -1.7799    6.9295   -1.1527 C   0  0  0  0  0  0
   -2.7193    7.5111   -0.0839 C   0  0  0  0  0  0
   -2.3893    6.9532    1.3100 C   0  0  0  0  0  0
   -2.4118    5.4124    1.3423 C   0  0  0  0  0  0
   -4.3500   -1.3994    0.1264 H   0  0  0  0  0  0
    0.4041   -2.9617    0.0451 H   0  0  0  0  0  0
   -1.4562   -4.5688    0.1964 H   0  0  0  0  0  0
   -3.7827   -3.8083    0.2355 H   0  0  0  0  0  0
   -3.0567    1.1655   -0.0738 H   0  0  0  0  0  0
   -2.4222    2.8857    0.6815 H   0  0  0  0  0  0
   -0.5271    5.0308    0.4998 H   0  0  0  0  0  0
   -1.0388    5.0351   -1.8727 H   0  0  0  0  0  0
   -2.7576    5.0595   -1.5376 H   0  0  0  0  0  0
   -0.7637    7.2829   -0.9713 H   0  0  0  0  0  0
   -2.0593    7.3069   -2.1371 H   0  0  0  0  0  0
   -2.6449    8.5992   -0.0760 H   0  0  0  0  0  0
   -3.7542    7.2769   -0.3381 H   0  0  0  0  0  0
   -1.4025    7.3053    1.6151 H   0  0  0  0  0  0
   -3.0917    7.3496    2.0444 H   0  0  0  0  0  0
   -3.4478    5.0911    1.2218 H   0  0  0  0  0  0
   -2.0863    5.0689    2.3254 H   0  0  0  0  0  0
    4.7164    1.0893    2.0799 O   0  0  0  0  0  0
    4.5657    1.3261    0.6954 C   0  0  0  0  0  0
    3.4039    0.5186    0.1558 C   0  0  0  0  0  0
    3.4251   -0.5728   -0.7051 C   0  0  0  0  0  0
    2.1154   -0.9119   -0.8936 N   0  0  0  0  0  0
    1.3798   -0.0215   -0.1577 C   0  0  0  0  0  0
    2.1532    0.8361    0.4713 N   0  0  0  0  0  0
    1.7587   -1.6623   -1.4680 H   0  0  0  0  0  0
    5.4344    1.6365    2.4066 H   0  0  0  0  0  0
    4.4056    2.3956    0.5541 H   0  0  0  0  0  0
    5.5009    1.0818    0.1908 H   0  0  0  0  0  0
    4.2248   -1.1176   -1.1848 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 45  1  0  0  0
 37 46  1  0  0  0
 38 42  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 43  1  0  0  0
 41 42  2  0  0  0
M  END
> <s_m_entry_id>
7207

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34106.3228074854

> <r_psp_Prime_Solv_GB>
-5184.19934154685

> <r_psp_Prime_Coulomb>
-26465.8407051542

> <r_psp_Prime_vdW>
-4063.14229490104

> <r_psp_Prime_Covalent>
4425.67797779112

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2171.93064547608

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.635264210808

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.940144224217

> <r_psp_Prime_Bond_SGB>
49979.9108922066

> <r_psp_Prime_Angle_Covalent>
2225.62624237199

> <r_psp_Prime_Angle_SGB>
-21649.1265501082

> <r_psp_Prime_Torsion_Covalent>
1732.11159119491

> <r_psp_Prime_NB14_LJ>
4236.49091204496

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25598.253058097

> <r_psp_Prime_NB14_SGB>
-15634.0709224929

> <r_psp_Prime_NBShort_LJ>
-7884.51924657789

> <r_psp_Prime_NBShort_Lipo>
-2171.93064547608

> <r_psp_Prime_NBShort_Elec>
-53080.707684782

> <r_psp_Prime_NBShort_SGB>
18029.1020789483

> <r_psp_Prime_NBLong_LJ>
-415.113960368108

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.6139215308

> <r_psp_Prime_NBLong_SGB>
-1159.47418474031

> <r_psp_Prime_Self_SGB>
-34750.5406553603

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
131

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W09IXVtDSDJdYzFbY0hdW25IXWMobjEpLWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
0.499999999999999

> <r_epik_Ionization_Penalty>
  0.1245

> <r_epik_Ionization_Penalty_Charging>
  0.1244

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.4635

> <r_epik_Charging_Adjusted_Penalty>
0.587909446713066

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
41.398935

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,299986284-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
845

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.97832064555078

> <r_i_glide_ligand_efficiency>
-0.359132825822031

> <r_i_glide_ligand_efficiency_sa>
-1.05011075195141

> <r_i_glide_ligand_efficiency_ln>
-2.12813105155359

> <r_i_glide_gscore>
-9.44182064555078

> <r_i_glide_evdw>
-47.4649658203125

> <r_i_glide_ecoul>
-4.59569501876831

> <r_i_glide_energy>
-52.0606608390808

> <r_i_glide_einternal>
4.87583446502686

> <r_i_glide_emodel>
-76.5024928801527

> <i_i_glide_confnum>
5

> <i_i_glide_posenum>
69

> <r_i_glide_eff_state_penalty>
0.4635

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
299986284

> <s_rge_R1_s_m_title>
299986284

> <s_rge_R1_s_m_entry_id>
16611

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.339

> <s_rge_R1_s_m_smiles>
[*]c1nc(CO)c[nH]1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
250

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
339

> <r_rge_R1_r_sd_MW>
98.1032

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
48.91

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-1.1428

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCc1c[nH]cn1

> <i_rge_R1_i_sd_canvasUID>
284

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCc1c[nH]cn1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
3daeaf8a558eaeb938003d24beaf6abbed6de8c0696f0f593b9e645b

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-38.1685542311898

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.57713669292207

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.10783253350655

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.537659127626853

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.4186730837309

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
34.8103340627977

> <r_psp_MMGBSA_dG_Bind_vdW>
-52.5532519231087

> <r_psp_Lig_Strain_Energy>
8.28261780774631

> <r_psp_Lig_Strain_Coulomb>
6.76753915111132

> <r_psp_Lig_Strain_Covalent>
5.10803340161944

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.00369597342800898

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.45758191629335

> <r_psp_Lig_Strain_vdW>
-2.13167685526316

> <r_psp_Ligand_Energy>
27.0967874795733

> <r_psp_Ligand_Coulomb>
-2.34775451826865

> <r_psp_Ligand_Covalent>
30.1636194362056

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-0.987340054864703

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.4578952470609

> <r_psp_Ligand_vdW>
12.726157863562

> <r_psp_Complex_Energy>
-34106.3228074854

> <r_psp_Complex_Coulomb>
-26465.8407051542

> <r_psp_Complex_Covalent>
4425.67797779112

> <r_psp_Complex_Hbond>
-550.635264210808

> <r_psp_Complex_Lipo>
-2171.93064547608

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5184.19934154685

> <r_psp_Complex_vdW>
-4063.14229490104

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-46.4511720388837

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-11.3446758440732

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.537659127626625

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.4149771102975

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
36.2679159790923

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.42157506785

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.52674216924759

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.29011325387139

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.04709117206174

> <r_i_glide_lipo>
-4.54632799192298

> <r_i_glide_hbond>
-0.32

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.33859916611965

> <r_i_glide_erotb>
0.825709056322713

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
331

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   338.408

> <r_qp_dipole>
     5.879

> <r_qp_SASA>
   650.124

> <r_qp_FOSA>
   291.282

> <r_qp_FISA>
   126.879

> <r_qp_PISA>
   231.964

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1117.485

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     5.700

> <r_qp_dip^2/V>
   0.0309282

> <r_qp_ACxDN^.5/SA>
   0.0175351

> <r_qp_glob>
   0.8010561

> <r_qp_QPpolrz>
    38.215

> <r_qp_QPlogPC16>
    12.022

> <r_qp_QPlogPoct>
    21.740

> <r_qp_QPlogPw>
    14.315

> <r_qp_QPlogPo/w>
     2.781

> <r_qp_QPlogS>
    -5.048

> <r_qp_CIQPlogS>
    -4.428

> <r_qp_QPlogHERG>
    -5.857

> <r_qp_QPPCaco>
   620.456

> <r_qp_QPlogBB>
    -0.996

> <r_qp_QPPMDCK>
   295.322

> <r_qp_QPlogKp>
    -2.657

> <r_qp_IP(eV)>
     8.225

> <r_qp_EA(eV)>
     0.536

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.189

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    93.216

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    94.541

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00668347135118144

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,299986297
                    3D
 Structure written by MMmdl.
 54 57  0  0  1  0            999 V2000
   -3.4511   -1.8039    0.0175 C   0  0  0  0  0  0
   -2.3775   -0.9066    0.0370 C   0  0  0  0  0  0
   -1.0218   -1.3314   -0.0486 C   0  0  0  0  0  0
   -0.7586   -2.7086   -0.1570 C   0  0  0  0  0  0
   -1.8249   -3.6056   -0.1782 C   0  0  0  0  0  0
   -3.1406   -3.1594   -0.0928 C   0  0  0  0  0  0
   -0.1913   -0.1538    0.0037 C   0  0  0  0  0  0
   -1.0544    0.9456    0.1005 C   0  0  0  0  0  0
   -2.3476    0.4641    0.1361 N   0  0  0  0  0  0
   -0.7231    2.3535    0.2239 C   0  0  0  0  0  0
   -1.7514    3.2044    0.0291 N   0  0  0  0  0  0
    0.4213    2.7215    0.4947 O   0  0  0  0  0  0
   -1.6730    4.6661    0.0753 C   0  0  0  0  0  0
   -0.8607    5.3144   -1.0782 C   0  0  0  0  0  0
   -0.8422    6.8551   -1.0332 C   0  0  0  0  0  0
   -2.2530    7.4524   -0.9086 C   0  0  0  0  0  0
   -2.9943    6.8785    0.3096 C   0  0  0  0  0  0
   -3.0520    5.3382    0.2851 C   0  0  0  0  0  0
   -4.4770   -1.4720    0.0831 H   0  0  0  0  0  0
    0.2562   -3.0722   -0.2249 H   0  0  0  0  0  0
   -1.6280   -4.6645   -0.2631 H   0  0  0  0  0  0
   -3.9423   -3.8833   -0.1127 H   0  0  0  0  0  0
   -3.1433    1.0796    0.2239 H   0  0  0  0  0  0
   -2.6319    2.8236   -0.2847 H   0  0  0  0  0  0
   -1.1196    4.9104    0.9860 H   0  0  0  0  0  0
    0.1671    4.9487   -1.0758 H   0  0  0  0  0  0
   -1.2998    5.0116   -2.0302 H   0  0  0  0  0  0
   -0.2355    7.1831   -0.1875 H   0  0  0  0  0  0
   -0.3517    7.2456   -1.9258 H   0  0  0  0  0  0
   -2.1909    8.5384   -0.8285 H   0  0  0  0  0  0
   -2.8215    7.2445   -1.8166 H   0  0  0  0  0  0
   -2.4961    7.2065    1.2235 H   0  0  0  0  0  0
   -4.0051    7.2861    0.3540 H   0  0  0  0  0  0
   -3.7152    5.0438   -0.5301 H   0  0  0  0  0  0
   -3.5093    4.9810    1.2093 H   0  0  0  0  0  0
    2.7533   -0.1768    3.4833 N   0  3  0  0  0  0
    2.0220    0.4088    2.2678 C   0  0  0  0  0  0
    1.9924   -0.5877    1.0837 C   0  0  2  0  0  0
    3.3727   -0.9617    0.5228 C   0  0  0  0  0  0
    3.0447   -1.3757   -0.9006 C   0  0  0  0  0  0
    1.8939   -0.4451   -1.2818 C   0  0  0  0  0  0
    1.1794   -0.1360   -0.0449 N   0  0  0  0  0  0
    2.7515    0.4885    4.2434 H   0  0  0  0  0  0
    1.0256    0.6432    2.6447 H   0  0  0  0  0  0
    2.5497    1.3345    2.0344 H   0  0  0  0  0  0
    1.5489   -1.4930    1.5055 H   0  0  0  0  0  0
    4.0766   -0.1284    0.5648 H   0  0  0  0  0  0
    3.8068   -1.8143    1.0469 H   0  0  0  0  0  0
    3.8997   -1.2612   -1.5680 H   0  0  0  0  0  0
    2.7285   -2.4191   -0.9573 H   0  0  0  0  0  0
    2.2700    0.4627   -1.7557 H   0  0  0  0  0  0
    1.2402   -0.9813   -1.9723 H   0  0  0  0  0  0
    3.7098   -0.3925    3.2406 H   0  0  0  0  0  0
    2.2954   -1.0235    3.7894 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 53  1  0  0  0
 36 54  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 42  1  0  0  0
 38 39  1  0  0  0
 38 46  1  0  0  0
 39 40  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
 41 42  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
M  CHG  1  36   1
M  END
> <s_m_entry_id>
7143

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34128.5515455834

> <r_psp_Prime_Solv_GB>
-5248.30583162632

> <r_psp_Prime_Coulomb>
-26421.5991247088

> <r_psp_Prime_vdW>
-4055.33432688634

> <r_psp_Prime_Covalent>
4422.46325910538

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.39836608722

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.12462139246

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.373402547076

> <r_psp_Prime_Bond_SGB>
49972.5101890611

> <r_psp_Prime_Angle_Covalent>
2229.88234768906

> <r_psp_Prime_Angle_SGB>
-21653.7222739602

> <r_psp_Prime_Torsion_Covalent>
1724.20750886925

> <r_psp_Prime_NB14_LJ>
4240.05295518454

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25558.8314644132

> <r_psp_Prime_NB14_SGB>
-15626.8814599264

> <r_psp_Prime_NBShort_LJ>
-7880.76352981889

> <r_psp_Prime_NBShort_Lipo>
-2179.39836608722

> <r_psp_Prime_NBShort_Elec>
-53029.3244596882

> <r_psp_Prime_NBShort_SGB>
18007.2929651652

> <r_psp_Prime_NBLong_LJ>
-414.623752251985

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1048.8938705661

> <r_psp_Prime_NBLong_SGB>
-1203.42099119404

> <r_psp_Prime_Self_SGB>
-34744.084260772

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
67

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W05IMl1bQ0gyXVtDQEBIXTFbQ0gyXVtDSDJdW0NIMl1OMWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0009

> <r_epik_Ionization_Penalty_Charging>
  0.0008

> <r_epik_Ionization_Penalty_Neutral>
  0.0001

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.000786501230250193

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
29.229814

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,299986297-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
848

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.83549491095959

> <r_i_glide_ligand_efficiency>
-0.353419796438384

> <r_i_glide_ligand_efficiency_sa>
-1.03340575271261

> <r_i_glide_ligand_efficiency_ln>
-2.0942770723136

> <r_i_glide_gscore>
-8.83549491095959

> <r_i_glide_evdw>
-42.7594566345215

> <r_i_glide_ecoul>
-0.558747529983521

> <r_i_glide_energy>
-43.318204164505

> <r_i_glide_einternal>
12.0834245681763

> <r_i_glide_emodel>
-53.7241937380031

> <i_i_glide_confnum>
30

> <i_i_glide_posenum>
381

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
299986297

> <s_rge_R1_s_m_title>
299986297

> <s_rge_R1_s_m_entry_id>
16613

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.340

> <s_rge_R1_s_m_smiles>
[*]N1CCC[C@@H]1CN

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
251

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
340

> <r_rge_R1_r_sd_MW>
100.1622

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
38.05

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.5551

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NC[C@H]1CCCN1

> <i_rge_R1_i_sd_canvasUID>
285

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NC[C@H]1CCCN1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
d2873772ccc62a6193ea5b21f4747655ac9ebe2fb420afadeba845e0

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-38.5115327455496

> <r_psp_MMGBSA_dG_Bind_Coulomb>
39.6332203825514

> <r_psp_MMGBSA_dG_Bind_Covalent>
11.7197698192658

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0270163092790199

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.9338908446343

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-20.8750157482473

> <r_psp_MMGBSA_dG_Bind_vdW>
-42.028600045111

> <r_psp_Lig_Strain_Energy>
17.4252362013757

> <r_psp_Lig_Strain_Coulomb>
3.73869142690784

> <r_psp_Lig_Strain_Covalent>
11.7199706873785

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0171316156034726

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-3.16013610627363

> <r_psp_Lig_Strain_vdW>
5.14384180896646

> <r_psp_Ligand_Energy>
5.21102789598466

> <r_psp_Ligand_Coulomb>
-2.31653114840075

> <r_psp_Ligand_Covalent>
20.3369634647089

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.93984290510612

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-20.8790355154827

> <r_psp_Ligand_vdW>
10.0094740002653

> <r_psp_Complex_Energy>
-34128.5515455834

> <r_psp_Complex_Coulomb>
-26421.5991247088

> <r_psp_Complex_Covalent>
4422.46325910538

> <r_psp_Complex_Hbond>
-550.12462139246

> <r_psp_Complex_Lipo>
-2179.39836608722

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5248.30583162632

> <r_psp_Complex_vdW>
-4055.33432688634

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-55.9367689468709

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
35.8945289556032

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0270163092787925

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.916759229026

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-17.7148796419715

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-47.1724418540816

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.54046130982199

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.31069196473298

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.12838735820169

> <r_i_glide_lipo>
-4.9706789610787

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.29311769772538

> <r_i_glide_erotb>
0.650086709068094

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
514

> <s_rge_R1_s_st_Chirality_1>
3_R_7_2_4_12

> <i_qp_#stars>
0

> <i_qp_#amine>
2

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   340.467

> <r_qp_dipole>
     5.805

> <r_qp_SASA>
   652.749

> <r_qp_FOSA>
   398.569

> <r_qp_FISA>
    98.466

> <r_qp_PISA>
   155.714

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1157.403

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0291115

> <r_qp_ACxDN^.5/SA>
   0.0137878

> <r_qp_glob>
   0.8167235

> <r_qp_QPpolrz>
    39.084

> <r_qp_QPlogPC16>
    11.666

> <r_qp_QPlogPoct>
    21.180

> <r_qp_QPlogPw>
    12.428

> <r_qp_QPlogPo/w>
     2.513

> <r_qp_QPlogS>
    -2.912

> <r_qp_CIQPlogS>
    -2.495

> <r_qp_QPlogHERG>
    -6.693

> <r_qp_QPPCaco>
    71.770

> <r_qp_QPlogBB>
     0.135

> <r_qp_QPPMDCK>
    35.117

> <r_qp_QPlogKp>
    -6.527

> <r_qp_IP(eV)>
     8.296

> <r_qp_EA(eV)>
     0.477

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.463

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    74.880

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    77.188

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00012387551593755

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,299986297
                    3D
 Structure written by MMmdl.
 54 57  0  0  1  0            999 V2000
   -3.4350   -1.4040   -0.1666 C   0  0  0  0  0  0
   -2.2702   -0.6298   -0.1288 C   0  0  0  0  0  0
   -0.9735   -1.2006    0.0133 C   0  0  0  0  0  0
   -0.8685   -2.5996    0.1139 C   0  0  0  0  0  0
   -2.0264   -3.3743    0.0797 C   0  0  0  0  0  0
   -3.2804   -2.7859   -0.0571 C   0  0  0  0  0  0
   -0.0170   -0.1193    0.0065 C   0  0  0  0  0  0
   -0.7582    1.0683   -0.1049 C   0  0  0  0  0  0
   -2.0876    0.7294   -0.2194 N   0  0  0  0  0  0
   -0.3244    2.4438   -0.2369 C   0  0  0  0  0  0
    0.9143    2.6898    0.2288 N   0  0  0  0  0  0
   -1.0580    3.3066   -0.7236 O   0  0  0  0  0  0
    1.6136    3.9740    0.1906 C   0  0  0  0  0  0
    2.7875    4.0475    1.1965 C   0  0  0  0  0  0
    3.5562    5.3829    1.1552 C   0  0  0  0  0  0
    3.9929    5.7600   -0.2697 C   0  0  0  0  0  0
    2.7942    5.7860   -1.2318 C   0  0  0  0  0  0
    2.0122    4.4578   -1.2293 C   0  0  0  0  0  0
   -4.4142   -0.9608   -0.2752 H   0  0  0  0  0  0
    0.0954   -3.0752    0.2186 H   0  0  0  0  0  0
   -1.9509   -4.4489    0.1602 H   0  0  0  0  0  0
   -4.1570   -3.4169   -0.0803 H   0  0  0  0  0  0
   -2.8042    1.4306   -0.3437 H   0  0  0  0  0  0
    1.4563    1.9037    0.5574 H   0  0  0  0  0  0
    0.9004    4.7178    0.5558 H   0  0  0  0  0  0
    2.4266    3.8712    2.2111 H   0  0  0  0  0  0
    3.4955    3.2482    0.9702 H   0  0  0  0  0  0
    2.9250    6.1753    1.5607 H   0  0  0  0  0  0
    4.4285    5.3281    1.8077 H   0  0  0  0  0  0
    4.4847    6.7335   -0.2617 H   0  0  0  0  0  0
    4.7357    5.0453   -0.6274 H   0  0  0  0  0  0
    2.1231    6.5991   -0.9501 H   0  0  0  0  0  0
    3.1351    6.0130   -2.2426 H   0  0  0  0  0  0
    2.6400    3.6969   -1.6962 H   0  0  0  0  0  0
    1.1280    4.5656   -1.8588 H   0  0  0  0  0  0
    2.6596   -0.8023   -3.5132 N   0  3  0  0  0  0
    1.9696   -0.0561   -2.3631 C   0  0  0  0  0  0
    2.1044   -0.8232   -1.0229 C   0  0  1  0  0  0
    3.5463   -0.9629   -0.5155 C   0  0  0  0  0  0
    3.3938   -1.1868    0.9849 C   0  0  0  0  0  0
    1.9634   -0.7425    1.3072 C   0  0  0  0  0  0
    1.3485   -0.2431    0.0817 N   0  0  0  0  0  0
    2.5496   -0.2893   -4.3763 H   0  0  0  0  0  0
    2.4327    0.9314   -2.3409 H   0  0  0  0  0  0
    0.9345    0.0352   -2.6949 H   0  0  0  0  0  0
    1.7265   -1.8254   -1.2391 H   0  0  0  0  0  0
    4.0387   -1.8309   -0.9563 H   0  0  0  0  0  0
    4.1472   -0.0806   -0.7434 H   0  0  0  0  0  0
    3.5293   -2.2419    1.2283 H   0  0  0  0  0  0
    4.1329   -0.6067    1.5389 H   0  0  0  0  0  0
    1.4041   -1.5931    1.6999 H   0  0  0  0  0  0
    1.9461    0.0283    2.0786 H   0  0  0  0  0  0
    2.2513   -1.7193   -3.6256 H   0  0  0  0  0  0
    3.6453   -0.9062   -3.3186 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 53  1  0  0  0
 36 54  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 42  1  0  0  0
 38 39  1  0  0  0
 38 46  1  0  0  0
 39 40  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
 41 42  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
M  CHG  1  36   1
M  END
> <s_m_entry_id>
7101

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34132.1934113016

> <r_psp_Prime_Solv_GB>
-5248.03418501549

> <r_psp_Prime_Coulomb>
-26424.1694932291

> <r_psp_Prime_vdW>
-4052.27626371796

> <r_psp_Prime_Covalent>
4418.2067461026

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.54568312599

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.121998328148

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.511160860449

> <r_psp_Prime_Bond_SGB>
49968.1493889335

> <r_psp_Prime_Angle_Covalent>
2229.61129147522

> <r_psp_Prime_Angle_SGB>
-21652.7594437686

> <r_psp_Prime_Torsion_Covalent>
1720.08429376694

> <r_psp_Prime_NB14_LJ>
4238.8630308678

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25558.2782036979

> <r_psp_Prime_NB14_SGB>
-15622.0905167356

> <r_psp_Prime_NBShort_LJ>
-7876.48452976772

> <r_psp_Prime_NBShort_Lipo>
-2179.54568312599

> <r_psp_Prime_NBShort_Elec>
-53034.0808357111

> <r_psp_Prime_NBShort_SGB>
18002.214530626

> <r_psp_Prime_NBLong_LJ>
-414.654764818045

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1051.63313878408

> <r_psp_Prime_NBLong_SGB>
-1203.23044269755

> <r_psp_Prime_Self_SGB>
-34740.3177013732

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
25

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W05IMl1bQ0gyXVtDQEhdMVtDSDJdW0NIMl1bQ0gyXU4xYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0009

> <r_epik_Ionization_Penalty_Charging>
  0.0008

> <r_epik_Ionization_Penalty_Neutral>
  0.0001

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.000786501230250193

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
27.838514

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,299986297-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
849

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.34600985982976

> <r_i_glide_ligand_efficiency>
-0.33384039439319

> <r_i_glide_ligand_efficiency_sa>
-0.976155233890294

> <r_i_glide_ligand_efficiency_ln>
-1.97825444651254

> <r_i_glide_gscore>
-8.34600985982976

> <r_i_glide_evdw>
-42.2036590576172

> <r_i_glide_ecoul>
-0.682463943958282

> <r_i_glide_energy>
-42.8861230015755

> <r_i_glide_einternal>
6.68368482589722

> <r_i_glide_emodel>
-58.6008964541514

> <i_i_glide_confnum>
27

> <i_i_glide_posenum>
285

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
299986297

> <s_rge_R1_s_m_title>
299986297

> <s_rge_R1_s_m_entry_id>
16613

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.340

> <s_rge_R1_s_m_smiles>
[*]N1CCC[C@@H]1CN

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
251

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
340

> <r_rge_R1_r_sd_MW>
100.1622

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
38.05

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.5551

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NC[C@H]1CCCN1

> <i_rge_R1_i_sd_canvasUID>
285

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NC[C@H]1CCCN1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
1c26539750ea92c24873652202c1c5deb03fe2a1a155f050413d5155

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-41.7337049242415

> <r_psp_MMGBSA_dG_Bind_Coulomb>
37.6948526188171

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.87552863346991

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0243932449668591

> <r_psp_MMGBSA_dG_Bind_Lipo>
-27.1711289952282

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-20.1326712866212

> <r_psp_MMGBSA_dG_Bind_vdW>
-38.9758926496279

> <r_psp_Lig_Strain_Energy>
12.2845984978035

> <r_psp_Lig_Strain_Coulomb>
-1.5897035598014

> <r_psp_Lig_Strain_Covalent>
6.87572950158262

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0979436795631443

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.144815206294467

> <r_psp_Lig_Strain_vdW>
6.95170102929095

> <r_psp_Ligand_Energy>
4.79133435642687

> <r_psp_Ligand_Coulomb>
-2.9485319048921

> <r_psp_Ligand_Covalent>
20.9246916477228

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.84992179328494

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-21.3497333662765

> <r_psp_Ligand_vdW>
10.0148297731577

> <r_psp_Complex_Energy>
-34132.1934113016

> <r_psp_Complex_Coulomb>
-26424.1694932291

> <r_psp_Complex_Covalent>
4418.2067461026

> <r_psp_Complex_Hbond>
-550.121998328148

> <r_psp_Complex_Lipo>
-2179.54568312599

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5248.03418501549

> <r_psp_Complex_vdW>
-4052.27626371796

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-54.0183034219954

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
39.2845561785798

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0243932449666318

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-27.0731853156599

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-20.2774864929133

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-45.9275936789236

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.66934819696966

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.50402229545449

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.89213872525988

> <r_i_glide_lipo>
-4.66428798069696

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.11925604372629

> <r_i_glide_erotb>
0.650086709068094

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1314

> <s_rge_R1_s_st_Chirality_1>
3_R_7_2_4_12

> <i_qp_#stars>
0

> <i_qp_#amine>
2

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   340.467

> <r_qp_dipole>
     4.971

> <r_qp_SASA>
   611.213

> <r_qp_FOSA>
   336.868

> <r_qp_FISA>
   118.055

> <r_qp_PISA>
   156.290

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1132.811

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0218143

> <r_qp_ACxDN^.5/SA>
   0.0147248

> <r_qp_glob>
   0.8598258

> <r_qp_QPpolrz>
    38.105

> <r_qp_QPlogPC16>
    11.618

> <r_qp_QPlogPoct>
    20.989

> <r_qp_QPlogPw>
    12.465

> <r_qp_QPlogPo/w>
     2.260

> <r_qp_QPlogS>
    -2.219

> <r_qp_CIQPlogS>
    -2.495

> <r_qp_QPlogHERG>
    -5.998

> <r_qp_QPPCaco>
    46.793

> <r_qp_QPlogBB>
     0.055

> <r_qp_QPPMDCK>
    22.117

> <r_qp_QPlogKp>
    -6.886

> <r_qp_IP(eV)>
     8.473

> <r_qp_EA(eV)>
     0.519

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.432

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    70.069

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    78.204

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000267567046628047

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,299986367
                    3D
 Structure written by MMmdl.
 52 55  0  0  1  0            999 V2000
   -3.0789    1.9051    0.2625 C   0  0  0  0  0  0
   -2.0495    0.9605    0.1847 C   0  0  0  0  0  0
   -2.2968   -0.4329    0.0324 C   0  0  0  0  0  0
   -3.6320   -0.8691   -0.0413 C   0  0  0  0  0  0
   -4.6603    0.0682    0.0343 C   0  0  0  0  0  0
   -4.3859    1.4247    0.1829 C   0  0  0  0  0  0
   -1.0181   -1.1039   -0.0051 C   0  0  0  0  0  0
   -0.0382   -0.1014    0.1022 C   0  0  0  0  0  0
   -0.6841    1.1076    0.2357 N   0  0  0  0  0  0
    1.4083   -0.1833    0.1719 C   0  0  0  0  0  0
    1.9297   -1.3737   -0.1791 N   0  0  0  0  0  0
    2.0907    0.7862    0.5107 O   0  0  0  0  0  0
    3.3489   -1.7307   -0.1732 C   0  0  0  0  0  0
    3.9992   -1.8056    1.2346 C   0  0  0  0  0  0
    5.4787   -2.2374    1.2113 C   0  0  0  0  0  0
    5.6977   -3.5246    0.4006 C   0  0  0  0  0  0
    5.1454   -3.3833   -1.0272 C   0  0  0  0  0  0
    3.6591   -2.9754   -1.0395 C   0  0  0  0  0  0
   -2.8800    2.9603    0.3796 H   0  0  0  0  0  0
   -3.8637   -1.9180   -0.1541 H   0  0  0  0  0  0
   -5.6871   -0.2628   -0.0219 H   0  0  0  0  0  0
   -5.2076    2.1238    0.2394 H   0  0  0  0  0  0
   -0.1718    1.9707    0.3497 H   0  0  0  0  0  0
    1.2866   -2.1304   -0.3640 H   0  0  0  0  0  0
    3.8667   -0.9152   -0.6847 H   0  0  0  0  0  0
    3.9192   -0.8452    1.7452 H   0  0  0  0  0  0
    3.4478   -2.5292    1.8373 H   0  0  0  0  0  0
    6.0814   -1.4345    0.7836 H   0  0  0  0  0  0
    5.8406   -2.3751    2.2310 H   0  0  0  0  0  0
    6.7609   -3.7656    0.3667 H   0  0  0  0  0  0
    5.2103   -4.3621    0.9023 H   0  0  0  0  0  0
    5.7289   -2.6366   -1.5681 H   0  0  0  0  0  0
    5.2765   -4.3203   -1.5698 H   0  0  0  0  0  0
    3.0800   -3.8201   -0.6621 H   0  0  0  0  0  0
    3.3392   -2.8085   -2.0693 H   0  0  0  0  0  0
   -0.2344   -4.1698   -1.8841 C   0  0  0  0  0  0
   -1.1569   -3.0242   -1.4334 C   0  0  0  0  0  0
   -0.8207   -2.4614   -0.1252 N   0  0  0  0  0  0
   -1.1018   -3.2362    1.0867 C   0  0  0  0  0  0
   -1.3212   -4.7555    0.9593 C   0  0  0  0  0  0
   -0.2739   -5.4341    0.2754 O   0  0  0  0  0  0
   -0.4258   -5.5018   -1.1379 C   0  0  0  0  0  0
    0.8056   -3.8550   -1.7893 H   0  0  0  0  0  0
   -0.3961   -4.3512   -2.9472 H   0  0  0  0  0  0
   -1.1132   -2.2489   -2.2013 H   0  0  0  0  0  0
   -2.1949   -3.3590   -1.4041 H   0  0  0  0  0  0
   -0.3002   -3.0432    1.8011 H   0  0  0  0  0  0
   -2.0092   -2.8380    1.5445 H   0  0  0  0  0  0
   -1.3565   -5.1698    1.9672 H   0  0  0  0  0  0
   -2.2984   -4.9771    0.5254 H   0  0  0  0  0  0
   -1.3883   -5.9503   -1.3914 H   0  0  0  0  0  0
    0.3240   -6.2051   -1.5015 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 42  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 45  1  0  0  0
 37 46  1  0  0  0
 38 39  1  0  0  0
 39 40  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
 41 42  1  0  0  0
 42 51  1  0  0  0
 42 52  1  0  0  0
M  END
> <s_m_entry_id>
7312

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34119.9342041566

> <r_psp_Prime_Solv_GB>
-5191.70488054603

> <r_psp_Prime_Coulomb>
-26471.0431439067

> <r_psp_Prime_vdW>
-4052.11596530517

> <r_psp_Prime_Covalent>
4418.87070347385

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.525105556

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.163278328955

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.577850186266

> <r_psp_Prime_Bond_SGB>
49968.7094986734

> <r_psp_Prime_Angle_Covalent>
2228.01597303904

> <r_psp_Prime_Angle_SGB>
-21651.5087520786

> <r_psp_Prime_Torsion_Covalent>
1723.27688024854

> <r_psp_Prime_NB14_LJ>
4241.85462114937

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25551.3634402537

> <r_psp_Prime_NB14_SGB>
-15619.8997370892

> <r_psp_Prime_NBShort_LJ>
-7879.17109158957

> <r_psp_Prime_NBShort_Lipo>
-2177.525105556

> <r_psp_Prime_NBShort_Elec>
-53041.1984858076

> <r_psp_Prime_NBShort_SGB>
18018.5055346184

> <r_psp_Prime_NBLong_LJ>
-414.799494864971

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.79190164722

> <r_psp_Prime_NBLong_SGB>
-1167.10609196897

> <r_psp_Prime_Self_SGB>
-34740.4053327011

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
236

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIMl0xW0NIMl1PW0NIMl1bQ0gyXVtDSDJdTjFjKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0008

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0008

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
32.205219

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,299986367-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
850

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-9.07598115877212

> <r_i_glide_ligand_efficiency>
-0.363039246350885

> <r_i_glide_ligand_efficiency_sa>
-1.06153319485844

> <r_i_glide_ligand_efficiency_ln>
-2.15127951983646

> <r_i_glide_gscore>
-9.07598115877212

> <r_i_glide_evdw>
-45.4729881286621

> <r_i_glide_ecoul>
-1.07921433448792

> <r_i_glide_energy>
-46.55220246315

> <r_i_glide_einternal>
5.44733667373657

> <r_i_glide_emodel>
-65.6062003601797

> <i_i_glide_confnum>
208

> <i_i_glide_posenum>
44

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
299986367

> <s_rge_R1_s_m_title>
299986367

> <s_rge_R1_s_m_entry_id>
16614

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.341

> <s_rge_R1_s_m_smiles>
[*]N1CCCOCC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
252

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
341

> <r_rge_R1_r_sd_MW>
101.1469

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
21.26

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.4657

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
C1CNCCOC1

> <i_rge_R1_i_sd_canvasUID>
286

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
C1CNCCOC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
e600066d8c452fabd3015b6797e686c2b3a9501fbd34d4753aadb339

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-42.6670192477977

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.3975317977056

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.79943398089108

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0656732457742919

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.0531843453982

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
23.9619909223165

> <r_psp_MMGBSA_dG_Bind_vdW>
-41.9120547620423

> <r_psp_Lig_Strain_Energy>
8.06604559000591

> <r_psp_Lig_Strain_Coulomb>
0.864717792181656

> <r_psp_Lig_Strain_Covalent>
3.79963484900379

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.188383996293168

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.252174408897787

> <r_psp_Lig_Strain_vdW>
2.9611345436295

> <r_psp_Ligand_Energy>
17.9838558250379

> <r_psp_Ligand_Coulomb>
-8.72979816599572

> <r_psp_Ligand_Covalent>
24.6647436715459

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.94728887312123

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.1150911057522

> <r_psp_Ligand_vdW>
13.1112902983612

> <r_psp_Complex_Energy>
-34119.9342041566

> <r_psp_Complex_Coulomb>
-26471.0431439067

> <r_psp_Complex_Covalent>
4418.87070347385

> <r_psp_Complex_Hbond>
-550.163278328955

> <r_psp_Complex_Lipo>
-2177.525105556

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5191.70488054603

> <r_psp_Complex_vdW>
-4052.11596530517

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.7330648377465

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.2622495899268

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0656732457740645

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.2415683416862

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
23.7098165134203

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-44.8731893056761

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.70668076991191

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.56002115486786

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.113362189116

> <r_i_glide_lipo>
-5.02630954989565

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.26430503188183

> <r_i_glide_erotb>
0.650164979611641

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
243

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   341.452

> <r_qp_dipole>
     4.072

> <r_qp_SASA>
   593.520

> <r_qp_FOSA>
   371.548

> <r_qp_FISA>
    61.131

> <r_qp_PISA>
   160.841

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1102.032

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.200

> <r_qp_dip^2/V>
   0.0150490

> <r_qp_ACxDN^.5/SA>
   0.0123903

> <r_qp_glob>
   0.8693462

> <r_qp_QPpolrz>
    38.201

> <r_qp_QPlogPC16>
    10.536

> <r_qp_QPlogPoct>
    18.213

> <r_qp_QPlogPw>
    10.267

> <r_qp_QPlogPo/w>
     3.140

> <r_qp_QPlogS>
    -3.632

> <r_qp_CIQPlogS>
    -3.167

> <r_qp_QPlogHERG>
    -5.139

> <r_qp_QPPCaco>
   650.273

> <r_qp_QPlogBB>
     0.302

> <r_qp_QPPMDCK>
   343.723

> <r_qp_QPlogKp>
    -3.950

> <r_qp_IP(eV)>
     8.449

> <r_qp_EA(eV)>
     0.495

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.509

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    95.683

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    59.836

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
22

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
11

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00893888419028299

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,299986529
                    3D
 Structure written by MMmdl.
 46 48  0  0  1  0            999 V2000
   -3.5458    1.4618   -0.1845 C   0  0  0  0  0  0
   -2.3928    0.6877   -0.0130 C   0  0  0  0  0  0
   -1.1635    1.2334    0.4539 C   0  0  0  0  0  0
   -1.1203    2.6056    0.7635 C   0  0  0  0  0  0
   -2.2659    3.3804    0.5935 C   0  0  0  0  0  0
   -3.4506    2.8175    0.1284 C   0  0  0  0  0  0
   -0.1975    0.1544    0.5049 C   0  0  0  0  0  0
   -0.8692   -1.0028    0.0701 C   0  0  0  0  0  0
   -2.1712   -0.6538   -0.2132 N   0  0  0  0  0  0
   -0.4341   -2.3833   -0.0242 C   0  0  0  0  0  0
    0.8993   -2.5605    0.0183 N   0  0  0  0  0  0
   -1.2442   -3.3041   -0.1547 O   0  0  0  0  0  0
    1.6178   -3.8327   -0.0686 C   0  0  0  0  0  0
    2.5047   -3.9324   -1.3343 C   0  0  0  0  0  0
    3.3434   -5.2241   -1.4033 C   0  0  0  0  0  0
    4.1594   -5.4552   -0.1214 C   0  0  0  0  0  0
    3.2568   -5.4418    1.1228 C   0  0  0  0  0  0
    2.4169   -4.1527    1.2191 C   0  0  0  0  0  0
   -4.4733    1.0367   -0.5391 H   0  0  0  0  0  0
   -0.2105    3.0608    1.1262 H   0  0  0  0  0  0
   -2.2348    4.4347    0.8269 H   0  0  0  0  0  0
   -4.3200    3.4475    0.0100 H   0  0  0  0  0  0
   -2.8444   -1.3375   -0.5285 H   0  0  0  0  0  0
    1.4742   -1.7398    0.1472 H   0  0  0  0  0  0
    0.8936   -4.6460   -0.1605 H   0  0  0  0  0  0
    1.8855   -3.8577   -2.2295 H   0  0  0  0  0  0
    3.1902   -3.0833   -1.3561 H   0  0  0  0  0  0
    2.6818   -6.0758   -1.5694 H   0  0  0  0  0  0
    4.0105   -5.1873   -2.2655 H   0  0  0  0  0  0
    4.6918   -6.4049   -0.1851 H   0  0  0  0  0  0
    4.9233   -4.6814   -0.0286 H   0  0  0  0  0  0
    2.5902   -6.3052    1.0950 H   0  0  0  0  0  0
    3.8631   -5.5572    2.0221 H   0  0  0  0  0  0
    3.0940   -3.3237    1.4330 H   0  0  0  0  0  0
    1.7378   -4.2293    2.0698 H   0  0  0  0  0  0
    3.3787    1.0973    0.8409 C   0  0  0  0  0  0
    1.9307    1.0028    0.3607 C   0  0  0  0  0  0
    1.0934    0.2346    0.9452 N   0  0  0  0  0  0
    1.5845    1.7191   -0.7752 O   0  0  0  0  0  0
    2.4768    2.7204   -1.2622 C   0  0  0  0  0  0
    3.5550    0.4560    1.7058 H   0  0  0  0  0  0
    3.6366    2.1122    1.1424 H   0  0  0  0  0  0
    4.0727    0.7792    0.0629 H   0  0  0  0  0  0
    1.9999    3.2348   -2.0963 H   0  0  0  0  0  0
    3.4079    2.2947   -1.6397 H   0  0  0  0  0  0
    2.7026    3.4781   -0.5096 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 41  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 37 38  2  0  0  0
 37 39  1  0  0  0
 39 40  1  0  0  0
 40 44  1  0  0  0
 40 45  1  0  0  0
 40 46  1  0  0  0
M  END
> <s_m_entry_id>
7695

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34124.0311470061

> <r_psp_Prime_Solv_GB>
-5193.15659276515

> <r_psp_Prime_Coulomb>
-26484.9321121667

> <r_psp_Prime_vdW>
-4057.79022016974

> <r_psp_Prime_Covalent>
4430.39817980077

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2172.19973474111

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.098132976559

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.691739679712

> <r_psp_Prime_Bond_SGB>
49985.4356381944

> <r_psp_Prime_Angle_Covalent>
2226.17740673047

> <r_psp_Prime_Angle_SGB>
-21666.9875721265

> <r_psp_Prime_Torsion_Covalent>
1736.52903339059

> <r_psp_Prime_NB14_LJ>
4242.42489117531

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25525.0635729024

> <r_psp_Prime_NB14_SGB>
-15614.8051376173

> <r_psp_Prime_NBShort_LJ>
-7884.52134589276

> <r_psp_Prime_NBShort_Lipo>
-2172.19973474111

> <r_psp_Prime_NBShort_Elec>
-53028.3296858156

> <r_psp_Prime_NBShort_SGB>
18017.3829976098

> <r_psp_Prime_NBLong_LJ>
-415.693765452292

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.33400074648

> <r_psp_Prime_NBLong_SGB>
-1165.62231761162

> <r_psp_Prime_Self_SGB>
-34748.5602012139

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
619

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFxOPUMoXFtDSDNdKU9bQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF0zW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTM=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
46.074783

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,299986529-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2460

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-7.1173248908315

> <r_i_glide_ligand_efficiency>
-0.309448908297022

> <r_i_glide_ligand_efficiency_sa>
-0.880031531337237

> <r_i_glide_ligand_efficiency_ln>
-1.72103369493709

> <r_i_glide_gscore>
-7.1173248908315

> <r_i_glide_evdw>
-41.9330711364746

> <r_i_glide_ecoul>
0.771500885486603

> <r_i_glide_energy>
-41.161570250988

> <r_i_glide_einternal>
4.17868375778198

> <r_i_glide_emodel>
-55.4806742688391

> <i_i_glide_confnum>
108

> <i_i_glide_posenum>
12

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
299986529

> <s_rge_R1_s_m_title>
299986529

> <s_rge_R1_s_m_entry_id>
18029

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.1024

> <s_rge_R1_s_m_smiles>
[*]\N=C(\C)OC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
848

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
1024

> <r_rge_R1_r_sd_MW>
73.0938

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
5

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
33.08

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.0757

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
[H]N=C(C)OC

> <i_rge_R1_i_sd_canvasUID>
965

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
[H]\N=C(\C)OC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
9ebf09b02a145322fe142e5c1979c4134fb544a311e7cc9936118ab5

> <i_psp_number_heavy_atoms>
23

> <r_psp_MMGBSA_dG_Bind>
-36.5893608758633

> <r_psp_MMGBSA_dG_Bind_Coulomb>
2.54373242313159

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.13099909409448

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.000527893377693545

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.3620137881821

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
27.2361316823381

> <r_psp_MMGBSA_dG_Bind_vdW>
-51.1376823937908

> <r_psp_Lig_Strain_Energy>
4.9820750344671

> <r_psp_Lig_Strain_Coulomb>
-2.32457793224445

> <r_psp_Lig_Strain_Covalent>
5.13119996220816

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.00400862076169073

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
1.55636641327567

> <r_psp_Lig_Strain_vdW>
0.615077970466

> <r_psp_Ligand_Energy>
7.80925460358691

> <r_psp_Ligand_Coulomb>
-28.5600306468647

> <r_psp_Ligand_Covalent>
34.8606548852639

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.31308861544943

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-13.8409440849022

> <r_psp_Ligand_vdW>
16.6626630655393

> <r_psp_Complex_Energy>
-34124.0311470061

> <r_psp_Complex_Coulomb>
-26484.9321121667

> <r_psp_Complex_Covalent>
4430.39817980077

> <r_psp_Complex_Hbond>
-550.098132976559

> <r_psp_Complex_Lipo>
-2172.19973474111

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5193.15659276515

> <r_psp_Complex_vdW>
-4057.79022016974

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-41.5714359102858

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
4.86831035533396

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.000527893377466171

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.366022408939

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
25.6797652690648

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-51.7527603642616

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.59084177721145

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.38626266581718

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.84763923376509

> <r_i_glide_lipo>
-3.55868881740287

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.52324992219908

> <r_i_glide_erotb>
0.9455422727712

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2383

> <s_epik_Chemistry_Notes>
This compound has an imine and may undergo hydrolysis.

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   313.399

> <r_qp_dipole>
     7.175

> <r_qp_SASA>
   613.405

> <r_qp_FOSA>
   362.919

> <r_qp_FISA>
    83.818

> <r_qp_PISA>
   166.667

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1081.105

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0476161

> <r_qp_ACxDN^.5/SA>
   0.0080693

> <r_qp_glob>
   0.8304817

> <r_qp_QPpolrz>
    36.135

> <r_qp_QPlogPC16>
    10.462

> <r_qp_QPlogPoct>
    16.929

> <r_qp_QPlogPw>
     8.394

> <r_qp_QPlogPo/w>
     4.017

> <r_qp_QPlogS>
    -5.361

> <r_qp_CIQPlogS>
    -4.591

> <r_qp_QPlogHERG>
    -5.070

> <r_qp_QPPCaco>
  1588.729

> <r_qp_QPlogBB>
    -0.488

> <r_qp_QPPMDCK>
   815.945

> <r_qp_QPlogKp>
    -2.093

> <r_qp_IP(eV)>
     8.020

> <r_qp_EA(eV)>
     0.382

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.631

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    75.229

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.0110193824184914

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,300016480
                    3D
 Structure written by MMmdl.
 49 51  0  0  1  0            999 V2000
   -3.4754    1.3720   -0.3567 C   0  0  0  0  0  0
   -2.3054    0.6198   -0.2046 C   0  0  0  0  0  0
   -1.0964    1.1738    0.3033 C   0  0  0  0  0  0
   -1.0918    2.5310    0.6756 C   0  0  0  0  0  0
   -2.2555    3.2833    0.5287 C   0  0  0  0  0  0
   -3.4195    2.7131    0.0220 C   0  0  0  0  0  0
   -0.0982    0.1225    0.2989 C   0  0  0  0  0  0
   -0.7528   -1.0435   -0.1362 C   0  0  0  0  0  0
   -2.0435   -0.7019   -0.4740 N   0  0  0  0  0  0
   -0.2559   -2.3848   -0.3713 C   0  0  0  0  0  0
    0.8935   -2.6836    0.2623 N   0  0  0  0  0  0
   -0.8729   -3.1842   -1.0793 O   0  0  0  0  0  0
    1.6149   -3.9545    0.1846 C   0  0  0  0  0  0
    2.2548   -4.2594   -1.1964 C   0  0  0  0  0  0
    3.0532   -5.5774   -1.2315 C   0  0  0  0  0  0
    4.0721   -5.6735   -0.0850 C   0  0  0  0  0  0
    3.3934   -5.4790    1.2805 C   0  0  0  0  0  0
    2.6048   -4.1569    1.3573 C   0  0  0  0  0  0
   -4.3864    0.9412   -0.7454 H   0  0  0  0  0  0
   -0.1969    2.9925    1.0660 H   0  0  0  0  0  0
   -2.2540    4.3259    0.8113 H   0  0  0  0  0  0
   -4.3036    3.3254   -0.0790 H   0  0  0  0  0  0
   -2.6882   -1.3816   -0.8519 H   0  0  0  0  0  0
    1.3667   -1.9358    0.7497 H   0  0  0  0  0  0
    0.8657   -4.7366    0.3323 H   0  0  0  0  0  0
    1.4906   -4.2877   -1.9741 H   0  0  0  0  0  0
    2.9361   -3.4469   -1.4541 H   0  0  0  0  0  0
    2.3614   -6.4191   -1.1711 H   0  0  0  0  0  0
    3.5640   -5.6748   -2.1903 H   0  0  0  0  0  0
    4.5757   -6.6405   -0.1157 H   0  0  0  0  0  0
    4.8491   -4.9196   -0.2200 H   0  0  0  0  0  0
    2.7168   -6.3139    1.4695 H   0  0  0  0  0  0
    4.1412   -5.5108    2.0738 H   0  0  0  0  0  0
    3.3258   -3.3375    1.3549 H   0  0  0  0  0  0
    2.0756   -4.1090    2.3103 H   0  0  0  0  0  0
    3.4498    1.1858    0.5775 C   0  0  0  0  0  0
    1.9920    1.0575    0.1376 C   0  0  0  0  0  0
    1.2029    0.2267    0.7034 N   0  0  0  0  0  0
    1.5816    1.8191   -0.9460 O   0  0  0  0  0  0
    2.3972    2.9061   -1.3844 C   0  0  0  0  0  0
    1.6316    3.6572   -2.4778 C   0  0  0  0  0  0
    3.6841    0.4953    1.3892 H   0  0  0  0  0  0
    3.6714    2.1883    0.9424 H   0  0  0  0  0  0
    4.1306    0.9564   -0.2422 H   0  0  0  0  0  0
    2.6080    3.6004   -0.5683 H   0  0  0  0  0  0
    3.3449    2.5503   -1.7927 H   0  0  0  0  0  0
    2.2088    4.5053   -2.8470 H   0  0  0  0  0  0
    0.6818    4.0382   -2.1005 H   0  0  0  0  0  0
    1.4172    3.0055   -3.3255 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  2  0  0  0
 37 39  1  0  0  0
 39 40  1  0  0  0
 40 41  1  0  0  0
 40 45  1  0  0  0
 40 46  1  0  0  0
 41 47  1  0  0  0
 41 48  1  0  0  0
 41 49  1  0  0  0
M  END
> <s_m_entry_id>
7842

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34136.4339620675

> <r_psp_Prime_Solv_GB>
-5192.39480821921

> <r_psp_Prime_Coulomb>
-26495.2379782495

> <r_psp_Prime_vdW>
-4061.08227651855

> <r_psp_Prime_Covalent>
4433.05126277411

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2174.41921759088

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.098410275905

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.597238576283

> <r_psp_Prime_Bond_SGB>
49984.1776296158

> <r_psp_Prime_Angle_Covalent>
2227.27200603825

> <r_psp_Prime_Angle_SGB>
-21669.9642453111

> <r_psp_Prime_Torsion_Covalent>
1738.18201815958

> <r_psp_Prime_NB14_LJ>
4242.28459397985

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25500.7098044717

> <r_psp_Prime_NB14_SGB>
-15607.4399329694

> <r_psp_Prime_NBShort_LJ>
-7887.38460360224

> <r_psp_Prime_NBShort_Lipo>
-2174.41921759088

> <r_psp_Prime_NBShort_Elec>
-53013.9755686008

> <r_psp_Prime_NBShort_SGB>
18011.9133219899

> <r_psp_Prime_NBLong_LJ>
-415.982266896163

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.02778587964

> <r_psp_Prime_NBLong_SGB>
-1164.64646553538

> <r_psp_Prime_Self_SGB>
-34746.435116009

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
766

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFxOPUMoXFtDSDNdKU9bQ0gyXVtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
43.8652

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,300016480-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2329

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-7.66823493805696

> <r_i_glide_ligand_efficiency>
-0.319509789085707

> <r_i_glide_ligand_efficiency_sa>
-0.921625711059416

> <r_i_glide_ligand_efficiency_ln>
-1.83536049305003

> <r_i_glide_gscore>
-7.66823493805696

> <r_i_glide_evdw>
-43.4085540771484

> <r_i_glide_ecoul>
0.506734848022461

> <r_i_glide_energy>
-42.901819229126

> <r_i_glide_einternal>
3.39396071434021

> <r_i_glide_emodel>
-60.8485539475081

> <i_i_glide_confnum>
25

> <i_i_glide_posenum>
222

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
300016480

> <s_rge_R1_s_m_title>
300016480

> <s_rge_R1_s_m_entry_id>
17896

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.956

> <s_rge_R1_s_m_smiles>
[*]\N=C(\C)OCC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
791

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
956

> <r_rge_R1_r_sd_MW>
87.1204

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
33.08

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.4245

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
[H]N=C(C)OCC

> <i_rge_R1_i_sd_canvasUID>
897

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
[H]\N=C(\C)OCC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
2d97f0118dfd4fa8ef5af73cfad46c8305d2207c686d9c39d2a1e5f8

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-38.9492317637632

> <r_psp_MMGBSA_dG_Bind_Coulomb>
2.68345636802405

> <r_psp_MMGBSA_dG_Bind_Covalent>
7.16311611322908

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.000805192723873915

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.0950394590695

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
27.2552024055303

> <r_psp_MMGBSA_dG_Bind_vdW>
-53.9551619986678

> <r_psp_Lig_Strain_Energy>
7.32329283154243

> <r_psp_Lig_Strain_Coulomb>
-1.85098422089241

> <r_psp_Lig_Strain_Covalent>
7.16331698134385

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.00922930389041166

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
1.49459053420983

> <r_psp_Lig_Strain_vdW>
0.507140232990729

> <r_psp_Ligand_Energy>
-2.23368956997146

> <r_psp_Ligand_Coulomb>
-39.0056206745688

> <r_psp_Ligand_Covalent>
35.4816208394739

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.79954579432773

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-13.0982302621516

> <r_psp_Ligand_vdW>
16.1880863216028

> <r_psp_Complex_Energy>
-34136.4339620675

> <r_psp_Complex_Coulomb>
-26495.2379782495

> <r_psp_Complex_Covalent>
4433.05126277411

> <r_psp_Complex_Hbond>
-550.098410275905

> <r_psp_Complex_Lipo>
-2174.41921759088

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5192.39480821921

> <r_psp_Complex_vdW>
-4061.08227651855

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-46.2725245952533

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
4.53444058887544

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.00020086811400688

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.000805192723646542

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.1042687629547

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
25.7606118713229

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-54.4623022316628

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.62288465682347

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.4343269852352

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.32233842485451

> <r_i_glide_lipo>
-3.80017943968227

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.64897324517169

> <r_i_glide_erotb>
0.875335223451053

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2160

> <s_epik_Chemistry_Notes>
This compound has an imine and may undergo hydrolysis.

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   327.425

> <r_qp_dipole>
     6.356

> <r_qp_SASA>
   638.186

> <r_qp_FOSA>
   400.714

> <r_qp_FISA>
    79.422

> <r_qp_PISA>
   158.050

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1138.792

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0354748

> <r_qp_ACxDN^.5/SA>
   0.0077560

> <r_qp_glob>
   0.8263815

> <r_qp_QPpolrz>
    37.719

> <r_qp_QPlogPC16>
    10.917

> <r_qp_QPlogPoct>
    17.250

> <r_qp_QPlogPw>
     8.144

> <r_qp_QPlogPo/w>
     4.400

> <r_qp_QPlogS>
    -5.636

> <r_qp_CIQPlogS>
    -4.872

> <r_qp_QPlogHERG>
    -5.095

> <r_qp_QPPCaco>
  1748.796

> <r_qp_QPlogBB>
    -0.513

> <r_qp_QPPMDCK>
   905.154

> <r_qp_QPlogKp>
    -1.946

> <r_qp_IP(eV)>
     8.004

> <r_qp_EA(eV)>
     0.373

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.742

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    74.327

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00855775455006726

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,300049678
                    3D
 Structure written by MMmdl.
 51 54  0  0  1  0            999 V2000
   -3.4276   -1.4499    0.0231 C   0  0  0  0  0  0
   -2.2734   -0.6594   -0.0087 C   0  0  0  0  0  0
   -0.9626   -1.2147   -0.0099 C   0  0  0  0  0  0
   -0.8323   -2.6150    0.0226 C   0  0  0  0  0  0
   -1.9790   -3.4060    0.0558 C   0  0  0  0  0  0
   -3.2471   -2.8324    0.0563 C   0  0  0  0  0  0
   -0.0235   -0.1188   -0.0489 C   0  0  0  0  0  0
   -0.7864    1.0624   -0.0553 C   0  0  0  0  0  0
   -2.1165    0.7055   -0.0451 N   0  0  0  0  0  0
   -0.3890    2.4576   -0.1093 C   0  0  0  0  0  0
    0.9343    2.6761    0.0024 N   0  0  0  0  0  0
   -1.2204    3.3604   -0.2289 O   0  0  0  0  0  0
    1.6101    3.9722   -0.0292 C   0  0  0  0  0  0
    3.0354    3.9135    0.5720 C   0  0  0  0  0  0
    3.7842    5.2596    0.5247 C   0  0  0  0  0  0
    3.7773    5.8791   -0.8820 C   0  0  0  0  0  0
    2.3443    6.0320   -1.4169 C   0  0  0  0  0  0
    1.5670    4.7009   -1.3991 C   0  0  0  0  0  0
   -4.4175   -1.0180    0.0235 H   0  0  0  0  0  0
    0.1428   -3.0790    0.0213 H   0  0  0  0  0  0
   -1.8823   -4.4818    0.0809 H   0  0  0  0  0  0
   -4.1147   -3.4755    0.0825 H   0  0  0  0  0  0
   -2.8506    1.3990   -0.0586 H   0  0  0  0  0  0
    1.5398    1.8676    0.0105 H   0  0  0  0  0  0
    1.0566    4.6188    0.6564 H   0  0  0  0  0  0
    2.9959    3.5589    1.6031 H   0  0  0  0  0  0
    3.6241    3.1858    0.0103 H   0  0  0  0  0  0
    3.3230    5.9544    1.2283 H   0  0  0  0  0  0
    4.8115    5.1231    0.8645 H   0  0  0  0  0  0
    4.2725    6.8507   -0.8631 H   0  0  0  0  0  0
    4.3576    5.2531   -1.5615 H   0  0  0  0  0  0
    1.8105    6.7690   -0.8148 H   0  0  0  0  0  0
    2.3684    6.4321   -2.4312 H   0  0  0  0  0  0
    2.0032    4.0485   -2.1573 H   0  0  0  0  0  0
    0.5356    4.8888   -1.7002 H   0  0  0  0  0  0
    1.8886    0.0222    2.4027 C   0  0  0  0  0  0
    2.0714   -0.7530    1.0847 C   0  0  2  0  0  0
    3.5368   -0.8572    0.6536 C   0  0  0  0  0  0
    3.4706   -1.0751   -0.8557 C   0  0  0  0  0  0
    2.0130   -0.7916   -1.2328 C   0  0  0  0  0  0
    1.3454   -0.2271   -0.0662 N   0  0  0  0  0  0
    1.7230   -1.7591    1.3264 H   0  0  0  0  0  0
    2.4571   -0.4367    3.2121 H   0  0  0  0  0  0
    0.8419    0.0430    2.7080 H   0  0  0  0  0  0
    2.2244    1.0554    2.3060 H   0  0  0  0  0  0
    4.1098    0.0332    0.9186 H   0  0  0  0  0  0
    4.0172   -1.7198    1.1179 H   0  0  0  0  0  0
    4.1555   -0.4003   -1.3710 H   0  0  0  0  0  0
    3.7419   -2.1001   -1.1123 H   0  0  0  0  0  0
    1.9432   -0.0923   -2.0671 H   0  0  0  0  0  0
    1.5214   -1.7085   -1.5612 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 37 42  1  0  0  0
 38 39  1  0  0  0
 38 46  1  0  0  0
 38 47  1  0  0  0
 39 40  1  0  0  0
 39 48  1  0  0  0
 39 49  1  0  0  0
 40 41  1  0  0  0
 40 50  1  0  0  0
 40 51  1  0  0  0
M  END
> <s_m_entry_id>
7599

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34097.9496125247

> <r_psp_Prime_Solv_GB>
-5197.04459654996

> <r_psp_Prime_Coulomb>
-26473.470827726

> <r_psp_Prime_vdW>
-4024.26082756948

> <r_psp_Prime_Covalent>
4426.43338559097

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2180.94284069496

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.514295221991

> <r_psp_Prime_Packing>
-57.7417187929495

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.44290928172

> <r_psp_Prime_Bond_SGB>
49955.2120752705

> <r_psp_Prime_Angle_Covalent>
2235.81253461337

> <r_psp_Prime_Angle_SGB>
-21648.0753878093

> <r_psp_Prime_Torsion_Covalent>
1722.17794169588

> <r_psp_Prime_NB14_LJ>
4239.30000862185

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25554.4947841898

> <r_psp_Prime_NB14_SGB>
-15618.9441072721

> <r_psp_Prime_NBShort_LJ>
-7848.20372347785

> <r_psp_Prime_NBShort_Lipo>
-2180.94284069496

> <r_psp_Prime_NBShort_Elec>
-53043.8204683048

> <r_psp_Prime_NBShort_SGB>
18011.9609808457

> <r_psp_Prime_NBLong_LJ>
-415.357112713481

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1015.85485638902

> <r_psp_Prime_NBLong_SGB>
-1168.6928535866

> <r_psp_Prime_Self_SGB>
-34728.5053039982

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
523

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11bQ0BASF0xW0NIMl1bQ0gyXVtDSDJdTjFjKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0266

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0266

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
24.938549

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,300049678-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1652

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-6.92218364630459

> <r_i_glide_ligand_efficiency>
-0.288424318596025

> <r_i_glide_ligand_efficiency_sa>
-0.831959698241309

> <r_i_glide_ligand_efficiency_ln>
-1.65679618487063

> <r_i_glide_gscore>
-6.92218364630459

> <r_i_glide_evdw>
-28.7106056213379

> <r_i_glide_ecoul>
1.34568119049072

> <r_i_glide_energy>
-27.3649244308472

> <r_i_glide_einternal>
6.79172039031982

> <r_i_glide_emodel>
-25.7489854968835

> <i_i_glide_confnum>
121

> <i_i_glide_posenum>
184

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
300049678

> <s_rge_R1_s_m_title>
300049678

> <s_rge_R1_s_m_entry_id>
17356

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.703

> <s_rge_R1_s_m_smiles>
[*]N1CCCC1C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
571

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
703

> <r_rge_R1_r_sd_MW>
85.1475

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
12.03

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.6227

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC1CCCN1

> <i_rge_R1_i_sd_canvasUID>
644

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC1CCCN1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
0130c06b84f06f3381ec43d93b9d9bf66ee0a78fbc96c1d9d8a193fc

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-2.22488353074732

> <r_psp_MMGBSA_dG_Bind_Coulomb>
6.61397827784822

> <r_psp_MMGBSA_dG_Bind_Covalent>
15.7447531157013

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.416690138810395

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.6366345338652

> <r_psp_MMGBSA_dG_Bind_Packing>
-1.8970763657406

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
14.0313167391396

> <r_psp_MMGBSA_dG_Bind_vdW>
-9.66453062494338

> <r_psp_Lig_Strain_Energy>
30.949889343746

> <r_psp_Lig_Strain_Coulomb>
3.72517854844204

> <r_psp_Lig_Strain_Covalent>
15.7449539838142

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
1.15223151312435

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.662073631672257

> <r_psp_Lig_Strain_vdW>
10.9895989300376

> <r_psp_Ligand_Energy>
-0.473688260194521

> <r_psp_Ligand_Coulomb>
-21.1689920608802

> <r_psp_Ligand_Covalent>
20.2821066538599

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-3.78157382361534

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-4.524132926514

> <r_psp_Ligand_vdW>
8.71890389695517

> <r_psp_Complex_Energy>
-34097.9496125247

> <r_psp_Complex_Coulomb>
-26473.470827726

> <r_psp_Complex_Covalent>
4426.43338559097

> <r_psp_Complex_Hbond>
-550.514295221991

> <r_psp_Complex_Lipo>
-2180.94284069496

> <r_psp_Complex_Packing>
-57.7417187929495

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5197.04459654996

> <r_psp_Complex_vdW>
-4024.26082756948

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-33.1747728744449

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
2.88879972936411

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.416690138810168

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-27.7888660469844

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-1.89707636574065

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
14.6933903708141

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-20.6541295549855

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-0.092703480447805

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-0.139055220671708

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-0.532516722160574

> <r_i_glide_lipo>
-4.15604469836784

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.15376799991301

> <r_i_glide_erotb>
0.707779964914431

> <r_i_glide_esite>
-0.0864728104448849

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2402

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   325.453

> <r_qp_dipole>
     3.803

> <r_qp_SASA>
   595.271

> <r_qp_FOSA>
   378.885

> <r_qp_FISA>
    59.141

> <r_qp_PISA>
   157.246

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1099.514

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0131511

> <r_qp_ACxDN^.5/SA>
   0.0083151

> <r_qp_glob>
   0.8654673

> <r_qp_QPpolrz>
    38.066

> <r_qp_QPlogPC16>
    10.463

> <r_qp_QPlogPoct>
    17.192

> <r_qp_QPlogPw>
     8.559

> <r_qp_QPlogPo/w>
     3.781

> <r_qp_QPlogS>
    -4.148

> <r_qp_CIQPlogS>
    -3.825

> <r_qp_QPlogHERG>
    -5.185

> <r_qp_QPPCaco>
   679.154

> <r_qp_QPlogBB>
     0.315

> <r_qp_QPPMDCK>
   360.252

> <r_qp_QPlogKp>
    -3.926

> <r_qp_IP(eV)>
     8.411

> <r_qp_EA(eV)>
     0.472

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.780

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    51.225

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00274475345439754

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,300049678
                    3D
 Structure written by MMmdl.
 52 55  0  0  1  0            999 V2000
   -3.3221    1.7277   -0.2590 C   0  0  0  0  0  0
   -2.2617    0.8178   -0.1845 C   0  0  0  0  0  0
   -0.9003    1.2283   -0.1284 C   0  0  0  0  0  0
   -0.6182    2.6056   -0.1540 C   0  0  0  0  0  0
   -1.6707    3.5160   -0.2299 C   0  0  0  0  0  0
   -2.9925    3.0828   -0.2803 C   0  0  0  0  0  0
   -0.0852    0.0417   -0.0494 C   0  0  0  0  0  0
   -0.9646   -1.0491   -0.0845 C   0  0  0  0  0  0
   -2.2517   -0.5553   -0.1459 N   0  0  0  0  0  0
   -0.6595   -2.4647    0.0084 C   0  0  0  0  0  0
   -1.6724   -3.2929   -0.3209 N   0  0  0  0  0  0
    0.4557   -2.8612    0.3502 O   0  0  0  0  0  0
   -1.6262   -4.7567   -0.2954 C   0  0  0  0  0  0
   -1.5273   -5.3849    1.1209 C   0  0  0  0  0  0
   -1.5335   -6.9264    1.1160 C   0  0  0  0  0  0
   -2.7031   -7.5040    0.3025 C   0  0  0  0  0  0
   -2.7099   -6.9526   -1.1322 C   0  0  0  0  0  0
   -2.7271   -5.4114   -1.1650 C   0  0  0  0  0  0
   -4.3523    1.4053   -0.2997 H   0  0  0  0  0  0
    0.4003    2.9626   -0.1175 H   0  0  0  0  0  0
   -1.4581    4.5750   -0.2508 H   0  0  0  0  0  0
   -3.7833    3.8165   -0.3386 H   0  0  0  0  0  0
   -3.0566   -1.1646   -0.1583 H   0  0  0  0  0  0
   -2.5728   -2.8884   -0.5310 H   0  0  0  0  0  0
   -0.6945   -5.0375   -0.7937 H   0  0  0  0  0  0
   -0.6290   -5.0367    1.6323 H   0  0  0  0  0  0
   -2.3782   -5.0476    1.7149 H   0  0  0  0  0  0
   -0.5917   -7.2889    0.7009 H   0  0  0  0  0  0
   -1.5747   -7.2987    2.1403 H   0  0  0  0  0  0
   -2.6398   -8.5926    0.2821 H   0  0  0  0  0  0
   -3.6470   -7.2620    0.7936 H   0  0  0  0  0  0
   -1.8283   -7.3154   -1.6632 H   0  0  0  0  0  0
   -3.5712   -7.3438   -1.6752 H   0  0  0  0  0  0
   -3.7032   -5.0823   -0.8044 H   0  0  0  0  0  0
   -2.6417   -5.0734   -2.1990 H   0  0  0  0  0  0
    1.4334    0.0386    0.0490 C   0  0  0  0  0  0
    1.9383   -0.0453    1.5042 C   0  0  2  0  0  0
    1.5599    1.1473    2.3998 C   0  0  0  0  0  0
    2.6416    1.2016    3.4689 C   0  0  0  0  0  0
    3.9099    0.8709    2.6899 C   0  0  0  0  0  0
    3.4577   -0.2092    1.6968 N   0  3  0  0  0  0
    1.5638   -0.9642    1.9590 H   0  0  0  0  0  0
    1.8370   -0.8044   -0.5132 H   0  0  0  0  0  0
    1.8545    0.9196   -0.4373 H   0  0  0  0  0  0
    1.6051    2.0741    1.8247 H   0  0  0  0  0  0
    0.5458    1.0738    2.7951 H   0  0  0  0  0  0
    2.6965    2.1814    3.9451 H   0  0  0  0  0  0
    2.4616    0.4593    4.2486 H   0  0  0  0  0  0
    4.2485    1.7033    2.0711 H   0  0  0  0  0  0
    4.7312    0.4716    3.2857 H   0  0  0  0  0  0
    3.6483   -1.1218    2.0864 H   0  0  0  0  0  0
    3.9594   -0.1308    0.8234 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 37 42  1  0  0  0
 38 39  1  0  0  0
 38 45  1  0  0  0
 38 46  1  0  0  0
 39 40  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
M  CHG  1  41   1
M  END
> <s_m_entry_id>
7466

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34107.5800135197

> <r_psp_Prime_Solv_GB>
-5289.75382559127

> <r_psp_Prime_Coulomb>
-26372.1650768142

> <r_psp_Prime_vdW>
-4049.51858897016

> <r_psp_Prime_Covalent>
4428.53478349725

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.91081738729

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.513954266523

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.910828160064

> <r_psp_Prime_Bond_SGB>
49967.2749499473

> <r_psp_Prime_Angle_Covalent>
2231.72920868756

> <r_psp_Prime_Angle_SGB>
-21649.146217761

> <r_psp_Prime_Torsion_Covalent>
1728.89474664963

> <r_psp_Prime_NB14_LJ>
4237.10914353822

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25585.3715397417

> <r_psp_Prime_NB14_SGB>
-15627.0818741056

> <r_psp_Prime_NBShort_LJ>
-7871.67606363647

> <r_psp_Prime_NBShort_Lipo>
-2177.91081738729

> <r_psp_Prime_NBShort_Elec>
-53031.4120708308

> <r_psp_Prime_NBShort_SGB>
17987.0962360928

> <r_psp_Prime_NBLong_LJ>
-414.951668871914

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1073.87545427494

> <r_psp_Prime_NBLong_SGB>
-1229.34257472147

> <r_psp_Prime_Self_SGB>
-34738.5543450432

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
390

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W05IXTFbQ0gyXVtDSDJdW0NIMl1bQ0BIXTFbQ0gyXWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0001

> <r_epik_Ionization_Penalty_Charging>
  0.0001

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.000146410511135206

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
41.067747

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,300049678-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1650

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.28011401923066

> <r_i_glide_ligand_efficiency>
-0.345004750801277

> <r_i_glide_ligand_efficiency_sa>
-0.995165906140083

> <r_i_glide_ligand_efficiency_ln>
-1.98181123447639

> <r_i_glide_gscore>
-8.28011401923066

> <r_i_glide_evdw>
-31.6890735626221

> <r_i_glide_ecoul>
-1.77036821842194

> <r_i_glide_energy>
-33.459441781044

> <r_i_glide_einternal>
2.96773242950439

> <r_i_glide_emodel>
-46.9463103216369

> <i_i_glide_confnum>
58

> <i_i_glide_posenum>
400

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
300049678

> <s_rge_R1_s_m_title>
300049678

> <s_rge_R1_s_m_entry_id>
17355

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.703

> <s_rge_R1_s_m_smiles>
[*]CC1CCCN1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
571

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
703

> <r_rge_R1_r_sd_MW>
85.1475

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
12.03

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.6227

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC1CCCN1

> <i_rge_R1_i_sd_canvasUID>
644

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC1CCCN1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
774d56e53aa5bf3eb22304d7e17478dec3e9464bf77c67aeb5b53f86

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-44.3914816958859

> <r_psp_MMGBSA_dG_Bind_Coulomb>
71.5795719218149

> <r_psp_MMGBSA_dG_Bind_Covalent>
10.1059145795662

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.416349183341822

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.7340671035277

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-63.7887457133484

> <r_psp_MMGBSA_dG_Bind_vdW>
-36.1378061969581

> <r_psp_Lig_Strain_Energy>
12.2316360211801

> <r_psp_Lig_Strain_Coulomb>
1.61144268773801

> <r_psp_Lig_Strain_Covalent>
10.1061154476783

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.210886951758731

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.836279890286548

> <r_psp_Lig_Strain_vdW>
1.13947082429159

> <r_psp_Ligand_Energy>
32.0625089099824

> <r_psp_Ligand_Coulomb>
15.171165207035

> <r_psp_Ligand_Covalent>
28.0223430962699

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.65211794627766

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-19.4132995153313

> <r_psp_Ligand_vdW>
9.93441806828653

> <r_psp_Complex_Energy>
-34107.5800135197

> <r_psp_Complex_Coulomb>
-26372.1650768142

> <r_psp_Complex_Covalent>
4428.53478349725

> <r_psp_Complex_Hbond>
-550.513954266523

> <r_psp_Complex_Lipo>
-2177.91081738729

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5289.75382559127

> <r_psp_Complex_vdW>
-4049.51858897016

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-56.6231177170121

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
69.9681292340356

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.416349183341595

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.9449540552814

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-62.9524658230603

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-37.2772770212541

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.84964507066191

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.77446760599287

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.6249185621883

> <r_i_glide_lipo>
-5.06238307635211

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.24763076366682

> <r_i_glide_erotb>
0.879908731682669

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1431

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   325.453

> <r_qp_dipole>
     6.373

> <r_qp_SASA>
   645.184

> <r_qp_FOSA>
   411.245

> <r_qp_FISA>
    71.295

> <r_qp_PISA>
   162.643

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1129.966

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0359417

> <r_qp_ACxDN^.5/SA>
   0.0107383

> <r_qp_glob>
   0.8131898

> <r_qp_QPpolrz>
    38.052

> <r_qp_QPlogPC16>
    11.033

> <r_qp_QPlogPoct>
    19.043

> <r_qp_QPlogPw>
    10.315

> <r_qp_QPlogPo/w>
     3.466

> <r_qp_QPlogS>
    -4.347

> <r_qp_CIQPlogS>
    -3.536

> <r_qp_QPlogHERG>
    -6.057

> <r_qp_QPPCaco>
   520.841

> <r_qp_QPlogBB>
     0.002

> <r_qp_QPPMDCK>
   270.409

> <r_qp_QPlogKp>
    -3.939

> <r_qp_IP(eV)>
     8.433

> <r_qp_EA(eV)>
     0.463

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.570

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    95.862

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    64.194

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00168445787906714

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,300052745
                    3D
 Structure written by MMmdl.
 49 52  0  0  1  0            999 V2000
   -3.4136   -1.4625    0.1427 C   0  0  0  0  0  0
   -2.2648   -0.6694    0.0470 C   0  0  0  0  0  0
   -0.9524   -1.2205    0.0123 C   0  0  0  0  0  0
   -0.8147   -2.6189    0.0761 C   0  0  0  0  0  0
   -1.9562   -3.4124    0.1735 C   0  0  0  0  0  0
   -3.2260   -2.8432    0.2060 C   0  0  0  0  0  0
   -0.0209   -0.1238   -0.0970 C   0  0  0  0  0  0
   -0.7864    1.0542   -0.0846 C   0  0  0  0  0  0
   -2.1147    0.6943   -0.0352 N   0  0  0  0  0  0
   -0.3945    2.4440   -0.2114 C   0  0  0  0  0  0
    0.9025    2.6889    0.0507 N   0  0  0  0  0  0
   -1.2108    3.3203   -0.5055 O   0  0  0  0  0  0
    1.5692    3.9895    0.0046 C   0  0  0  0  0  0
    2.9077    3.9977    0.7814 C   0  0  0  0  0  0
    3.6475    5.3483    0.7269 C   0  0  0  0  0  0
    3.8145    5.8619   -0.7122 C   0  0  0  0  0  0
    2.4586    5.9531   -1.4309 C   0  0  0  0  0  0
    1.6934    4.6149   -1.4105 C   0  0  0  0  0  0
   -4.4047   -1.0338    0.1670 H   0  0  0  0  0  0
    0.1616   -3.0797    0.0492 H   0  0  0  0  0  0
   -1.8547   -4.4865    0.2230 H   0  0  0  0  0  0
   -4.0889   -3.4888    0.2811 H   0  0  0  0  0  0
   -2.8510    1.3855   -0.0454 H   0  0  0  0  0  0
    1.5064    1.8942    0.2039 H   0  0  0  0  0  0
    0.9301    4.6764    0.5655 H   0  0  0  0  0  0
    2.7411    3.7190    1.8232 H   0  0  0  0  0  0
    3.5668    3.2400    0.3541 H   0  0  0  0  0  0
    3.0956    6.0858    1.3116 H   0  0  0  0  0  0
    4.6243    5.2541    1.2029 H   0  0  0  0  0  0
    4.2980    6.8395   -0.7039 H   0  0  0  0  0  0
    4.4797    5.1966   -1.2648 H   0  0  0  0  0  0
    1.8494    6.7241   -0.9564 H   0  0  0  0  0  0
    2.6066    6.2779   -2.4614 H   0  0  0  0  0  0
    2.2252    3.9157   -2.0578 H   0  0  0  0  0  0
    0.7068    4.7644   -1.8509 H   0  0  0  0  0  0
    1.8776    0.8974    3.0321 N   0  0  0  0  0  0
    1.9872    0.1940    2.1198 C   0  0  0  0  0  0
    2.1266   -0.7017    0.9572 C   0  0  2  0  0  0
    3.5614   -0.7733    0.4402 C   0  0  0  0  0  0
    3.3866   -1.2536   -0.9943 C   0  0  0  0  0  0
    1.9628   -0.8214   -1.3666 C   0  0  0  0  0  0
    1.3452   -0.2312   -0.1816 N   0  0  0  0  0  0
    1.7854   -1.6975    1.2454 H   0  0  0  0  0  0
    4.0213    0.2174    0.4465 H   0  0  0  0  0  0
    4.1891   -1.4364    1.0368 H   0  0  0  0  0  0
    4.1381   -0.8155   -1.6524 H   0  0  0  0  0  0
    3.4776   -2.3400   -1.0361 H   0  0  0  0  0  0
    1.9582   -0.1165   -2.1988 H   0  0  0  0  0  0
    1.4015   -1.7005   -1.6870 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  3  0  0  0
 37 38  1  0  0  0
 38 42  1  0  0  0
 38 39  1  0  0  0
 38 43  1  0  0  0
 39 40  1  0  0  0
 39 44  1  0  0  0
 39 45  1  0  0  0
 40 41  1  0  0  0
 40 46  1  0  0  0
 40 47  1  0  0  0
 41 42  1  0  0  0
 41 48  1  0  0  0
 41 49  1  0  0  0
M  END
> <s_m_entry_id>
7237

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34112.203963935

> <r_psp_Prime_Solv_GB>
-5193.42985765677

> <r_psp_Prime_Coulomb>
-26458.3647817567

> <r_psp_Prime_vdW>
-4064.20812361989

> <r_psp_Prime_Covalent>
4425.24844426551

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.09692035053

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.100190829015

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.584273729305

> <r_psp_Prime_Bond_SGB>
49965.4450053298

> <r_psp_Prime_Angle_Covalent>
2226.8047470461

> <r_psp_Prime_Angle_SGB>
-21645.4426122894

> <r_psp_Prime_Torsion_Covalent>
1730.8594234901

> <r_psp_Prime_NB14_LJ>
4237.55655613794

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25569.7180261623

> <r_psp_Prime_NB14_SGB>
-15626.7553700326

> <r_psp_Prime_NBShort_LJ>
-7886.59375175614

> <r_psp_Prime_NBShort_Lipo>
-2175.09692035053

> <r_psp_Prime_NBShort_Elec>
-53048.7676835615

> <r_psp_Prime_NBShort_SGB>
18019.6606530488

> <r_psp_Prime_NBLong_LJ>
-415.170928001687

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1020.68487564245

> <r_psp_Prime_NBLong_SGB>
-1167.791116833

> <r_psp_Prime_Self_SGB>
-34738.5464168804

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
161

> <i_lp_mmshare_version>
53156

> <s_epik_input>
TiNDW0NAQEhdMVtDSDJdW0NIMl1bQ0gyXU4xYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.652991

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,300052745-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
852

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.84160103769168

> <r_i_glide_ligand_efficiency>
-0.353664041507667

> <r_i_glide_ligand_efficiency_sa>
-1.0341199296269

> <r_i_glide_ligand_efficiency_ln>
-2.09572440733495

> <r_i_glide_gscore>
-8.84160103769168

> <r_i_glide_evdw>
-42.0896224975586

> <r_i_glide_ecoul>
-0.831626415252686

> <r_i_glide_energy>
-42.9212489128113

> <r_i_glide_einternal>
3.78921723365784

> <r_i_glide_emodel>
-62.9622671764564

> <i_i_glide_confnum>
25

> <i_i_glide_posenum>
72

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
300052745

> <s_rge_R1_s_m_title>
300052745

> <s_rge_R1_s_m_entry_id>
16621

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.346

> <s_rge_R1_s_m_smiles>
[*]N1CCCC1C#N

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
256

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
346

> <r_rge_R1_r_sd_MW>
96.1304

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
35.82

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.1112

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
N#CC1CCCN1

> <i_rge_R1_i_sd_canvasUID>
291

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
N#CC1CCCN1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
a8658c51d1a0eadcb894ee6d6d6d4055812910c5e0f23a540389db70

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-43.8860731026653

> <r_psp_MMGBSA_dG_Bind_Coulomb>
0.921537908241589

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.68031557376253

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00258574583449445

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.6125909841471

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
20.134358415733

> <r_psp_MMGBSA_dG_Bind_vdW>
-50.0071082703266

> <r_psp_Lig_Strain_Energy>
14.6551496738342

> <r_psp_Lig_Strain_Coulomb>
5.9503087948625

> <r_psp_Lig_Strain_Covalent>
6.68051644187543

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
1.62370645106828

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-2.13644672659943

> <r_psp_Lig_Strain_vdW>
2.53706471262744

> <r_psp_Ligand_Energy>
26.93314990146

> <r_psp_Ligand_Coulomb>
-0.370505721976031

> <r_psp_Ligand_Covalent>
28.1616028703345

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.95969702890564

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-7.01243570991731

> <r_psp_Ligand_vdW>
9.11418549192451

> <r_psp_Complex_Energy>
-34112.203963935

> <r_psp_Complex_Coulomb>
-26458.3647817567

> <r_psp_Complex_Covalent>
4425.24844426551

> <r_psp_Complex_Hbond>
-550.100190829015

> <r_psp_Complex_Lipo>
-2175.09692035053

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5193.42985765677

> <r_psp_Complex_vdW>
-4064.20812361989

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-58.5412227764464

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.02877088666355

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00258574583426707

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.2362974352104

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
22.2708051423342

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-52.5441729829586

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.75544292410661

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.63316438615992

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.4023144848157

> <r_i_glide_lipo>
-4.68149521114404

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.59832503643533

> <r_i_glide_erotb>
0.667444297053534

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
504

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   336.436

> <r_qp_dipole>
     6.241

> <r_qp_SASA>
   602.396

> <r_qp_FOSA>
   331.473

> <r_qp_FISA>
   106.812

> <r_qp_PISA>
   164.110

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1102.060

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0353414

> <r_qp_ACxDN^.5/SA>
   0.0117382

> <r_qp_glob>
   0.8565507

> <r_qp_QPpolrz>
    37.591

> <r_qp_QPlogPC16>
    10.850

> <r_qp_QPlogPoct>
    18.324

> <r_qp_QPlogPw>
    10.204

> <r_qp_QPlogPo/w>
     2.897

> <r_qp_QPlogS>
    -4.677

> <r_qp_CIQPlogS>
    -4.505

> <r_qp_QPlogHERG>
    -5.362

> <r_qp_QPPCaco>
   239.827

> <r_qp_QPlogBB>
    -0.189

> <r_qp_QPPMDCK>
   116.943

> <r_qp_QPlogKp>
    -4.685

> <r_qp_IP(eV)>
     8.601

> <r_qp_EA(eV)>
     0.628

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.492

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    86.502

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    76.141

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00014639758113244

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,300055770
                    3D
 Structure written by MMmdl.
 52 54  0  0  1  0            999 V2000
    6.5150   -1.4792    1.2548 C   0  0  0  0  0  0
    5.5482   -0.6019    0.7510 C   0  0  0  0  0  0
    4.2417   -0.5003    1.3060 C   0  0  0  0  0  0
    3.9156   -1.3183    2.4017 C   0  0  0  0  0  0
    4.8753   -2.1934    2.9072 C   0  0  0  0  0  0
    6.1461   -2.2692    2.3438 C   0  0  0  0  0  0
    3.5178    0.4881    0.5494 C   0  0  0  0  0  0
    4.3958    0.9622   -0.4328 C   0  0  0  0  0  0
    5.5914    0.2867   -0.2962 N   0  0  0  0  0  0
    4.1367    1.9083   -1.4995 C   0  0  0  0  0  0
    5.2376    2.4350   -2.0741 N   0  0  0  0  0  0
    2.9880    2.1852   -1.8483 O   0  0  0  0  0  0
    5.2498    3.4148   -3.1626 C   0  0  0  0  0  0
    4.7385    4.8291   -2.7765 C   0  0  0  0  0  0
    4.8182    5.8524   -3.9267 C   0  0  0  0  0  0
    6.2103    5.8937   -4.5770 C   0  0  0  0  0  0
    6.6422    4.4982   -5.0551 C   0  0  0  0  0  0
    6.5988    3.4545   -3.9216 C   0  0  0  0  0  0
    7.5042   -1.5498    0.8265 H   0  0  0  0  0  0
    2.9347   -1.2728    2.8516 H   0  0  0  0  0  0
    4.6304   -2.8230    3.7503 H   0  0  0  0  0  0
    6.8654   -2.9586    2.7611 H   0  0  0  0  0  0
    6.3705    0.4515   -0.9172 H   0  0  0  0  0  0
    6.1346    2.2331   -1.6578 H   0  0  0  0  0  0
    4.5391    3.0483   -3.9081 H   0  0  0  0  0  0
    3.7091    4.7792   -2.4190 H   0  0  0  0  0  0
    5.3414    5.2068   -1.9491 H   0  0  0  0  0  0
    4.0735    5.6013   -4.6837 H   0  0  0  0  0  0
    4.5515    6.8439   -3.5588 H   0  0  0  0  0  0
    6.2080    6.5902   -5.4164 H   0  0  0  0  0  0
    6.9384    6.2792   -3.8614 H   0  0  0  0  0  0
    5.9881    4.1767   -5.8673 H   0  0  0  0  0  0
    7.6467    4.5450   -5.4776 H   0  0  0  0  0  0
    7.3938    3.6981   -3.2149 H   0  0  0  0  0  0
    6.8300    2.4698   -4.3310 H   0  0  0  0  0  0
   -0.3094   -2.4359    0.7765 N   0  3  0  0  0  0
   -0.8953   -1.2193    0.0455 C   0  0  0  0  0  0
   -0.1713    0.0822    0.4562 C   0  0  2  0  0  0
   -0.7444    1.2957   -0.3009 C   0  0  0  0  0  0
    1.2271   -0.0654    0.2039 O   0  0  0  0  0  0
    2.0816    0.8892    0.8214 C   0  0  0  0  0  0
   -0.7848   -3.2797    0.4910 H   0  0  0  0  0  0
   -0.7749   -1.4551   -1.0127 H   0  0  0  0  0  0
   -1.9529   -1.2224    0.3118 H   0  0  0  0  0  0
   -0.3315    0.2343    1.5267 H   0  0  0  0  0  0
   -1.8270    1.3564   -0.1866 H   0  0  0  0  0  0
   -0.5248    1.2366   -1.3676 H   0  0  0  0  0  0
   -0.3349    2.2351    0.0698 H   0  0  0  0  0  0
    1.8930    0.9262    1.8955 H   0  0  0  0  0  0
    1.8738    1.8882    0.4408 H   0  0  0  0  0  0
   -0.4115   -2.3230    1.7748 H   0  0  0  0  0  0
    0.6733   -2.5240    0.5591 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 51  1  0  0  0
 36 52  1  0  0  0
 37 38  1  0  0  0
 37 43  1  0  0  0
 37 44  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 45  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 41 49  1  0  0  0
 41 50  1  0  0  0
M  CHG  1  36   1
M  END
> <s_m_entry_id>
7210

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34148.910993531

> <r_psp_Prime_Solv_GB>
-5247.83466489743

> <r_psp_Prime_Coulomb>
-26441.3411027497

> <r_psp_Prime_vdW>
-4055.63594108881

> <r_psp_Prime_Covalent>
4417.40441455619

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.00510404933

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.246061314412

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.061559393934

> <r_psp_Prime_Bond_SGB>
49969.5598802663

> <r_psp_Prime_Angle_Covalent>
2223.78868971729

> <r_psp_Prime_Angle_SGB>
-21657.8268609495

> <r_psp_Prime_Torsion_Covalent>
1726.55416544496

> <r_psp_Prime_NB14_LJ>
4239.72652338678

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25561.0795051217

> <r_psp_Prime_NB14_SGB>
-15621.1227909146

> <r_psp_Prime_NBShort_LJ>
-7880.22017079707

> <r_psp_Prime_NBShort_Lipo>
-2175.00510404933

> <r_psp_Prime_NBShort_Elec>
-53044.658616411

> <r_psp_Prime_NBShort_SGB>
17997.9013316722

> <r_psp_Prime_NBLong_LJ>
-415.142293678514

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1042.23800853964

> <r_psp_Prime_NBLong_SGB>
-1198.20879913629

> <r_psp_Prime_Self_SGB>
-34738.1374258354

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
134

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdT1tDQEBIXShbQ0gzXSlbQ0gyXVtOSDJdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0043

> <r_epik_Ionization_Penalty_Charging>
  0.0043

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.00428328008133103

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
28.862821

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,300055770-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2335

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.83173833458034

> <r_i_glide_ligand_efficiency>
-0.326322430607514

> <r_i_glide_ligand_efficiency_sa>
-0.94127676965357

> <r_i_glide_ligand_efficiency_ln>
-1.87449435852006

> <r_i_glide_gscore>
-7.83173833458034

> <r_i_glide_evdw>
-38.2466850280762

> <r_i_glide_ecoul>
0.669201552867889

> <r_i_glide_energy>
-37.5774834752083

> <r_i_glide_einternal>
2.55699729919434

> <r_i_glide_emodel>
-50.0749483945587

> <i_i_glide_confnum>
211

> <i_i_glide_posenum>
337

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
300055770

> <s_rge_R1_s_m_title>
300055770

> <s_rge_R1_s_m_entry_id>
17900

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.957

> <s_rge_R1_s_m_smiles>
[*]CO[C@@H](C)CN

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
792

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
957

> <r_rge_R1_r_sd_MW>
89.1362

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
35.25

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.401

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NC[C@H](C)OC

> <i_rge_R1_i_sd_canvasUID>
898

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NC[C@H](C)OC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
77ec575a7d42eb72a11796e9d39cef1615d3a12ea1365a9617948dbc

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-39.9657933142153

> <r_psp_MMGBSA_dG_Bind_Coulomb>
44.2191724859695

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.62959977443097

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.148456231230739

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.1447317011348

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-21.1464417028828

> <r_psp_MMGBSA_dG_Bind_vdW>
-43.3749359392759

> <r_psp_Lig_Strain_Energy>
12.1123995858721

> <r_psp_Lig_Strain_Coulomb>
3.6373438006161

> <r_psp_Lig_Strain_Covalent>
2.62980064254463

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.850374387730803

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.341839094647156

> <r_psp_Lig_Strain_vdW>
4.65304166033349

> <r_psp_Ligand_Energy>
-13.6941594830006

> <r_psp_Ligand_Coulomb>
-26.6444612926336

> <r_psp_Ligand_Covalent>
24.3682889603504

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.33574001071889

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-20.1364428319565

> <r_psp_Ligand_vdW>
11.0541956919579

> <r_psp_Complex_Energy>
-34148.910993531

> <r_psp_Complex_Coulomb>
-26441.3411027497

> <r_psp_Complex_Covalent>
4417.40441455619

> <r_psp_Complex_Hbond>
-550.246061314412

> <r_psp_Complex_Lipo>
-2175.00510404933

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5247.83466489743

> <r_psp_Complex_vdW>
-4055.63594108881

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-52.0781929000368

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
40.58182868531

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.148456231230512

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.9951060888607

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-21.4882807975282

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.0279775996141

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.6652413880923

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.49786208213845

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.56564825084768

> <r_i_glide_lipo>
-5.05452212653748

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.99874104967644

> <r_i_glide_erotb>
1.03347886010721

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2020

> <s_rge_R1_s_st_Chirality_1>
3_S_5_2_4_11

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   329.441

> <r_qp_dipole>
     7.378

> <r_qp_SASA>
   659.359

> <r_qp_FOSA>
   391.748

> <r_qp_FISA>
    96.054

> <r_qp_PISA>
   171.557

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1151.939

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     5.200

> <r_qp_dip^2/V>
   0.0472498

> <r_qp_ACxDN^.5/SA>
   0.0157729

> <r_qp_glob>
   0.8059895

> <r_qp_QPpolrz>
    37.090

> <r_qp_QPlogPC16>
    11.713

> <r_qp_QPlogPoct>
    20.977

> <r_qp_QPlogPw>
    12.563

> <r_qp_QPlogPo/w>
     2.787

> <r_qp_QPlogS>
    -3.600

> <r_qp_CIQPlogS>
    -3.070

> <r_qp_QPlogHERG>
    -6.216

> <r_qp_QPPCaco>
   303.336

> <r_qp_QPlogBB>
    -0.446

> <r_qp_QPPMDCK>
   150.748

> <r_qp_QPlogKp>
    -4.076

> <r_qp_IP(eV)>
     8.503

> <r_qp_EA(eV)>
     0.486

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.219

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    87.687

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    83.513

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00693958246896739

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,300055770
                    3D
 Structure written by MMmdl.
 52 54  0  0  1  0            999 V2000
    3.0242    3.7567    3.1390 C   0  0  0  0  0  0
    2.6919    2.4685    2.7053 C   0  0  0  0  0  0
    2.3176    2.1840    1.3624 C   0  0  0  0  0  0
    2.2770    3.2456    0.4417 C   0  0  0  0  0  0
    2.6064    4.5308    0.8689 C   0  0  0  0  0  0
    2.9729    4.7768    2.1890 C   0  0  0  0  0  0
    2.0493    0.7712    1.2700 C   0  0  0  0  0  0
    2.2632    0.2382    2.5480 C   0  0  0  0  0  0
    2.6374    1.2735    3.3810 N   0  0  0  0  0  0
    2.0788   -1.1283    3.0034 C   0  0  0  0  0  0
    2.5454   -1.3895    4.2420 N   0  0  0  0  0  0
    1.5429   -1.9779    2.2892 O   0  0  0  0  0  0
    2.4707   -2.6782    4.9340 C   0  0  0  0  0  0
    3.4763   -2.7928    6.1052 C   0  0  0  0  0  0
    3.4000   -4.1353    6.8587 C   0  0  0  0  0  0
    1.9664   -4.4753    7.2965 C   0  0  0  0  0  0
    1.0022   -4.4655    6.0995 C   0  0  0  0  0  0
    1.0388   -3.1315    5.3276 C   0  0  0  0  0  0
    3.3078    3.9624    4.1608 H   0  0  0  0  0  0
    1.9928    3.0744   -0.5861 H   0  0  0  0  0  0
    2.5768    5.3496    0.1649 H   0  0  0  0  0  0
    3.2222    5.7852    2.4854 H   0  0  0  0  0  0
    2.8325    1.1265    4.3606 H   0  0  0  0  0  0
    2.9024   -0.6208    4.7896 H   0  0  0  0  0  0
    2.8164   -3.4252    4.2147 H   0  0  0  0  0  0
    4.4947   -2.6401    5.7447 H   0  0  0  0  0  0
    3.2726   -1.9966    6.8232 H   0  0  0  0  0  0
    3.7803   -4.9315    6.2170 H   0  0  0  0  0  0
    4.0572   -4.1091    7.7289 H   0  0  0  0  0  0
    1.9472   -5.4522    7.7811 H   0  0  0  0  0  0
    1.6304   -3.7560    8.0450 H   0  0  0  0  0  0
    1.2609   -5.2804    5.4216 H   0  0  0  0  0  0
   -0.0138   -4.6683    6.4405 H   0  0  0  0  0  0
    0.5893   -2.3648    5.9608 H   0  0  0  0  0  0
    0.4073   -3.2186    4.4427 H   0  0  0  0  0  0
   -0.0940   -2.3218   -1.2073 N   0  3  0  0  0  0
   -0.4186   -0.8284   -1.3518 C   0  0  0  0  0  0
    0.0649   -0.0235   -0.1192 C   0  0  1  0  0  0
    1.6058    0.0574    0.0016 C   0  0  0  0  0  0
   -0.4189    1.3165   -0.2038 O   0  0  0  0  0  0
   -1.7637    1.5137    0.2140 C   0  0  0  0  0  0
   -0.4187   -2.8306   -2.0171 H   0  0  0  0  0  0
    0.0569   -0.5147   -2.2817 H   0  0  0  0  0  0
   -1.5009   -0.8151   -1.4758 H   0  0  0  0  0  0
   -0.3209   -0.4833    0.7952 H   0  0  0  0  0  0
    2.0147    0.5565   -0.8782 H   0  0  0  0  0  0
    2.0372   -0.9427   -0.0265 H   0  0  0  0  0  0
   -2.0125    2.5719    0.1359 H   0  0  0  0  0  0
   -1.9022    1.2176    1.2549 H   0  0  0  0  0  0
   -2.4712    0.9614   -0.4042 H   0  0  0  0  0  0
   -0.5431   -2.6958   -0.3834 H   0  0  0  0  0  0
    0.9037   -2.4518   -1.1180 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 51  1  0  0  0
 36 52  1  0  0  0
 37 38  1  0  0  0
 37 43  1  0  0  0
 37 44  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 45  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 41 48  1  0  0  0
 41 49  1  0  0  0
 41 50  1  0  0  0
M  CHG  1  36   1
M  END
> <s_m_entry_id>
7184

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34128.6220147478

> <r_psp_Prime_Solv_GB>
-5258.37057278389

> <r_psp_Prime_Coulomb>
-26417.2519030673

> <r_psp_Prime_vdW>
-4047.95189984499

> <r_psp_Prime_Covalent>
4419.08725369167

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.41384585649

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.46847070838

> <r_psp_Prime_Packing>
-55.8446846180501

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.961654355257

> <r_psp_Prime_Bond_SGB>
49972.7430033589

> <r_psp_Prime_Angle_Covalent>
2227.73709830229

> <r_psp_Prime_Angle_SGB>
-21652.7018279435

> <r_psp_Prime_Torsion_Covalent>
1723.38850103412

> <r_psp_Prime_NB14_LJ>
4239.66162922783

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25595.1304796603

> <r_psp_Prime_NB14_SGB>
-15634.4488706009

> <r_psp_Prime_NBShort_LJ>
-7872.73834316372

> <r_psp_Prime_NBShort_Lipo>
-2177.41384585649

> <r_psp_Prime_NBShort_Elec>
-53079.8593467803

> <r_psp_Prime_NBShort_SGB>
18023.4060812785

> <r_psp_Prime_NBLong_LJ>
-414.875185909098

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1067.47696405273

> <r_psp_Prime_NBLong_SGB>
-1224.48520832017

> <r_psp_Prime_Self_SGB>
-34742.8837505567

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
108

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NASF0oW0NIMl1bTkgyXSlPW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0057

> <r_epik_Ionization_Penalty_Charging>
  0.0057

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.00566242475179269

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.733175

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,300055770-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2334

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.88600867035843

> <r_i_glide_ligand_efficiency>
-0.328583694598268

> <r_i_glide_ligand_efficiency_sa>
-0.947799383684693

> <r_i_glide_ligand_efficiency_ln>
-1.88748374017519

> <r_i_glide_gscore>
-7.88600867035843

> <r_i_glide_evdw>
-34.7633743286133

> <r_i_glide_ecoul>
-0.94974958896637

> <r_i_glide_energy>
-35.7131239175797

> <r_i_glide_einternal>
2.61565375328064

> <r_i_glide_emodel>
-47.760204170395

> <i_i_glide_confnum>
2

> <i_i_glide_posenum>
178

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
300055770

> <s_rge_R1_s_m_title>
300055770

> <s_rge_R1_s_m_entry_id>
17899

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.957

> <s_rge_R1_s_m_smiles>
[*]C[C@@H](CN)OC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
792

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
957

> <r_rge_R1_r_sd_MW>
89.1362

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
35.25

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.401

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NC[C@H](C)OC

> <i_rge_R1_i_sd_canvasUID>
898

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NC[C@H](C)OC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
bd9f865152c7198e950041a37afc7c6fe15165a96bdd2e4aca9d2d9c

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-44.4384700563096

> <r_psp_MMGBSA_dG_Bind_Coulomb>
44.7739829453749

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.75043642752189

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.370865625198803

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.1601360549785

> <r_psp_MMGBSA_dG_Bind_Packing>
-4.2190841242018e-005

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-32.6538431591225

> <r_psp_MMGBSA_dG_Bind_vdW>
-35.7780023989662

> <r_psp_Lig_Strain_Energy>
6.12395965915697

> <r_psp_Lig_Strain_Coulomb>
-0.52834160245024

> <r_psp_Lig_Strain_Covalent>
3.75063729563447

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.147781294947121

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.35249850127218

> <r_psp_Lig_Strain_vdW>
2.40138416975347

> <r_psp_Ligand_Energy>
11.0674960423097

> <r_psp_Ligand_Coulomb>
-3.11007206967804

> <r_psp_Ligand_Covalent>
24.9302914427341

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.72907746403599

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-19.1649492621737

> <r_psp_Ligand_vdW>
11.1413033954633

> <r_psp_Complex_Energy>
-34128.6220147478

> <r_psp_Complex_Coulomb>
-26417.2519030673

> <r_psp_Complex_Covalent>
4419.08725369167

> <r_psp_Complex_Hbond>
-550.46847070838

> <r_psp_Complex_Lipo>
-2177.41384585649

> <r_psp_Complex_Packing>
-55.8446846180501

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5258.37057278389

> <r_psp_Complex_vdW>
-4047.95189984499

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.5624297154136

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
45.3023245477852

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.370865625198576

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.3079173499204

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-4.2190841291756e-005

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-33.0063416603925

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-38.1793865687246

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.8516029190129

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.77740437851935

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.6361650329931

> <r_i_glide_lipo>
-4.7582021289165

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.10840777008898

> <r_i_glide_erotb>
0.861232383422672

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1965

> <s_rge_R1_s_st_Chirality_1>
3_S_5_2_4_11

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   329.441

> <r_qp_dipole>
     7.527

> <r_qp_SASA>
   647.768

> <r_qp_FOSA>
   388.911

> <r_qp_FISA>
    94.552

> <r_qp_PISA>
   164.305

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1138.518

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     5.200

> <r_qp_dip^2/V>
   0.0497688

> <r_qp_ACxDN^.5/SA>
   0.0160551

> <r_qp_glob>
   0.8140274

> <r_qp_QPpolrz>
    36.484

> <r_qp_QPlogPC16>
    11.518

> <r_qp_QPlogPoct>
    20.809

> <r_qp_QPlogPw>
    12.475

> <r_qp_QPlogPo/w>
     2.714

> <r_qp_QPlogS>
    -3.409

> <r_qp_CIQPlogS>
    -3.070

> <r_qp_QPlogHERG>
    -6.051

> <r_qp_QPPCaco>
   313.448

> <r_qp_QPlogBB>
    -0.411

> <r_qp_QPPMDCK>
   156.187

> <r_qp_QPlogKp>
    -4.074

> <r_qp_IP(eV)>
     8.381

> <r_qp_EA(eV)>
     0.430

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.192

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    87.513

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    82.477

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0108368226345932

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,300062428
                    3D
 Structure written by MMmdl.
 51 54  0  0  1  0            999 V2000
   -3.1046    1.9849    0.3220 C   0  0  0  0  0  0
   -2.0913    1.0250    0.2238 C   0  0  0  0  0  0
   -2.3631   -0.3633    0.0633 C   0  0  0  0  0  0
   -3.7056   -0.7778    0.0024 C   0  0  0  0  0  0
   -4.7179    0.1753    0.0991 C   0  0  0  0  0  0
   -4.4199    1.5259    0.2557 C   0  0  0  0  0  0
   -1.0970   -1.0520    0.0028 C   0  0  0  0  0  0
   -0.0985   -0.0684    0.1112 C   0  0  0  0  0  0
   -0.7229    1.1507    0.2568 N   0  0  0  0  0  0
    1.3487   -0.1758    0.1464 C   0  0  0  0  0  0
    1.8343   -1.3959   -0.1494 N   0  0  0  0  0  0
    2.0603    0.7955    0.4122 O   0  0  0  0  0  0
    3.2417   -1.7929   -0.1704 C   0  0  0  0  0  0
    3.9474   -1.7873    1.2120 C   0  0  0  0  0  0
    5.4097   -2.2722    1.1620 C   0  0  0  0  0  0
    5.5534   -3.6217    0.4407 C   0  0  0  0  0  0
    4.9483   -3.5647   -0.9709 C   0  0  0  0  0  0
    3.4772   -3.1059   -0.9557 C   0  0  0  0  0  0
   -2.8877    3.0360    0.4444 H   0  0  0  0  0  0
   -3.9557   -1.8216   -0.1170 H   0  0  0  0  0  0
   -5.7505   -0.1387    0.0528 H   0  0  0  0  0  0
   -5.2297    2.2371    0.3285 H   0  0  0  0  0  0
   -0.1958    2.0050    0.3677 H   0  0  0  0  0  0
    1.1672   -2.1433   -0.2779 H   0  0  0  0  0  0
    3.7604   -1.0317   -0.7586 H   0  0  0  0  0  0
    3.9214   -0.7895    1.6513 H   0  0  0  0  0  0
    3.3993   -2.4448    1.8888 H   0  0  0  0  0  0
    6.0194   -1.5243    0.6525 H   0  0  0  0  0  0
    5.8087   -2.3486    2.1742 H   0  0  0  0  0  0
    6.6058   -3.9024    0.3838 H   0  0  0  0  0  0
    5.0592   -4.4027    1.0207 H   0  0  0  0  0  0
    5.5333   -2.8813   -1.5882 H   0  0  0  0  0  0
    5.0253   -4.5431   -1.4468 H   0  0  0  0  0  0
    2.8869   -3.9007   -0.4960 H   0  0  0  0  0  0
    3.1210   -3.0012   -1.9816 H   0  0  0  0  0  0
   -0.9359   -5.4314    1.8862 F   0  0  0  0  0  0
   -0.4725   -4.6394    0.9188 C   0  0  1  0  0  0
   -0.6569   -5.3429   -0.4360 C   0  0  0  0  0  0
   -0.4478   -4.3622   -1.5988 C   0  0  0  0  0  0
   -1.2220   -3.0423   -1.4185 C   0  0  0  0  0  0
   -0.9264   -2.3976   -0.1339 N   0  0  0  0  0  0
   -1.2111   -3.2849    0.9996 C   0  0  0  0  0  0
    0.5935   -4.4962    1.1036 H   0  0  0  0  0  0
    0.0527   -6.1660   -0.5285 H   0  0  0  0  0  0
   -1.6528   -5.7854   -0.4932 H   0  0  0  0  0  0
    0.6119   -4.1452   -1.7417 H   0  0  0  0  0  0
   -0.7650   -4.8368   -2.5279 H   0  0  0  0  0  0
   -0.9340   -2.3635   -2.2230 H   0  0  0  0  0  0
   -2.2980   -3.1978   -1.5089 H   0  0  0  0  0  0
   -2.2900   -3.4344    1.0671 H   0  0  0  0  0  0
   -0.9163   -2.7870    1.9249 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 37 43  1  0  0  0
 38 39  1  0  0  0
 38 44  1  0  0  0
 38 45  1  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 42 50  1  0  0  0
 42 51  1  0  0  0
M  END
> <s_m_entry_id>
7680

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34113.8071281681

> <r_psp_Prime_Solv_GB>
-5189.35330742695

> <r_psp_Prime_Coulomb>
-26464.5444869421

> <r_psp_Prime_vdW>
-4053.69878535843

> <r_psp_Prime_Covalent>
4417.31754451199

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.14511046947

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.130448495573

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.087049119754

> <r_psp_Prime_Bond_SGB>
49968.4738013993

> <r_psp_Prime_Angle_Covalent>
2225.64105016245

> <r_psp_Prime_Angle_SGB>
-21650.2466140189

> <r_psp_Prime_Torsion_Covalent>
1724.58944522979

> <r_psp_Prime_NB14_LJ>
4242.15616706382

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25559.5483958547

> <r_psp_Prime_NB14_SGB>
-15623.9894535161

> <r_psp_Prime_NBShort_LJ>
-7881.13069609319

> <r_psp_Prime_NBShort_Lipo>
-2177.14511046947

> <r_psp_Prime_NBShort_Elec>
-53043.7536109563

> <r_psp_Prime_NBShort_SGB>
18021.633064277

> <r_psp_Prime_NBLong_LJ>
-414.724256329055

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.66072815951

> <r_psp_Prime_NBLong_SGB>
-1165.08185753616

> <r_psp_Prime_Self_SGB>
-34740.1422480321

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
604

> <i_lp_mmshare_version>
53156

> <s_epik_input>
RltDQEhdMVtDSDJdW0NIMl1bQ0gyXU4oW0NIMl0xKWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0099

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0099

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
31.238755

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,300062428-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
854

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-9.32680460005072

> <r_i_glide_ligand_efficiency>
-0.373072184002029

> <r_i_glide_ligand_efficiency_sa>
-1.09086968248529

> <r_i_glide_ligand_efficiency_ln>
-2.21073219199147

> <r_i_glide_gscore>
-9.32680460005072

> <r_i_glide_evdw>
-43.7435455322266

> <r_i_glide_ecoul>
-0.702492117881775

> <r_i_glide_energy>
-44.4460376501083

> <r_i_glide_einternal>
2.85871744155884

> <r_i_glide_emodel>
-65.1060831986526

> <i_i_glide_confnum>
150

> <i_i_glide_posenum>
122

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
300062428

> <s_rge_R1_s_m_title>
300062428

> <s_rge_R1_s_m_entry_id>
16623

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.349

> <s_rge_R1_s_m_smiles>
[*]N(C1)CCC[C@@H]1F

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
258

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
349

> <r_rge_R1_r_sd_MW>
103.138

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
12.03

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.6745

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
F[C@H]1CCCNC1

> <i_rge_R1_i_sd_canvasUID>
294

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
F[C@H]1CCCNC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
9076158e93dcc0791a6a461119548c243fcf9c995fa8de1770651d6e

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-43.9101442408937

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.62857659350266

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.97398538499692

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.032843412392026

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.0064590354255

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
24.9988487517094

> <r_psp_MMGBSA_dG_Bind_vdW>
-44.2150993361934

> <r_psp_Lig_Strain_Energy>
5.95213408386962

> <r_psp_Lig_Strain_Coulomb>
0.953539206367871

> <r_psp_Lig_Strain_Covalent>
3.97418625311006

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0847772472379353

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.308477839217772

> <r_psp_Lig_Strain_vdW>
1.41766371084739

> <r_psp_Ligand_Energy>
25.3540568066214

> <r_psp_Ligand_Coulomb>
-2.00009640557741

> <r_psp_Ligand_Covalent>
22.9370333055833

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.6140190965689

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-7.8003758160737

> <r_psp_Ligand_vdW>
13.8315148192582

> <r_psp_Complex_Energy>
-34113.8071281681

> <r_psp_Complex_Coulomb>
-26464.5444869421

> <r_psp_Complex_Covalent>
4417.31754451199

> <r_psp_Complex_Hbond>
-550.130448495573

> <r_psp_Complex_Lipo>
-2177.14511046947

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.35330742695

> <r_psp_Complex_vdW>
-4053.69878535843

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.862278324712

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.58211579990893

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0328434123917987

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.9216817881825

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
25.3073265909288

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-45.632763047045

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.75640576963575

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.63460865445362

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.4080200659296

> <r_i_glide_lipo>
-4.97874101837112

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.69900582204689

> <r_i_glide_erotb>
0.643493334660884

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
107

> <s_rge_R1_s_st_Chirality_1>
2_S_1_7_3_8

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   343.443

> <r_qp_dipole>
     3.101

> <r_qp_SASA>
   605.132

> <r_qp_FOSA>
   340.067

> <r_qp_FISA>
    61.336

> <r_qp_PISA>
   163.179

> <r_qp_WPSA>
    40.550

> <r_qp_volume>
  1108.468

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0086739

> <r_qp_ACxDN^.5/SA>
   0.0081796

> <r_qp_glob>
   0.8559798

> <r_qp_QPpolrz>
    38.481

> <r_qp_QPlogPC16>
    10.318

> <r_qp_QPlogPoct>
    17.468

> <r_qp_QPlogPw>
     8.652

> <r_qp_QPlogPo/w>
     3.980

> <r_qp_QPlogS>
    -4.498

> <r_qp_CIQPlogS>
    -4.182

> <r_qp_QPlogHERG>
    -5.367

> <r_qp_QPPCaco>
   647.374

> <r_qp_QPlogBB>
     0.383

> <r_qp_QPPMDCK>
   570.486

> <r_qp_QPlogKp>
    -3.946

> <r_qp_IP(eV)>
     8.503

> <r_qp_EA(eV)>
     0.563

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.800

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
    40.550

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    50.613

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
11

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00123663811772392

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,300068773
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.3452   -1.4338    0.1672 C   0  0  0  0  0  0
   -2.2005   -0.6291    0.1602 C   0  0  0  0  0  0
   -0.8902   -1.1688    0.0166 C   0  0  0  0  0  0
   -0.7457   -2.5578   -0.1356 C   0  0  0  0  0  0
   -1.8850   -3.3606   -0.1343 C   0  0  0  0  0  0
   -3.1542   -2.8077    0.0161 C   0  0  0  0  0  0
    0.0257   -0.0649    0.0841 C   0  0  0  0  0  0
   -0.7297    1.1085    0.1655 C   0  0  0  0  0  0
   -2.0513    0.7361    0.2761 N   0  0  0  0  0  0
   -0.3100    2.4847    0.2739 C   0  0  0  0  0  0
    0.9191    2.7292   -0.2177 N   0  0  0  0  0  0
   -1.0447    3.3477    0.7583 O   0  0  0  0  0  0
    1.6071    4.0206   -0.2098 C   0  0  0  0  0  0
    2.0386    4.5197    1.1952 C   0  0  0  0  0  0
    2.8141    5.8516    1.1679 C   0  0  0  0  0  0
    3.9842    5.8268    0.1712 C   0  0  0  0  0  0
    3.5072    5.4418   -1.2382 C   0  0  0  0  0  0
    2.7504    4.0992   -1.2502 C   0  0  0  0  0  0
   -4.3364   -1.0190    0.2787 H   0  0  0  0  0  0
    0.2318   -3.0024   -0.2505 H   0  0  0  0  0  0
   -1.7825   -4.4298   -0.2503 H   0  0  0  0  0  0
   -4.0148   -3.4608    0.0137 H   0  0  0  0  0  0
   -2.7862    1.4188    0.3953 H   0  0  0  0  0  0
    1.4609    1.9424   -0.5455 H   0  0  0  0  0  0
    0.8783    4.7557   -0.5611 H   0  0  0  0  0  0
    1.1695    4.6298    1.8453 H   0  0  0  0  0  0
    2.6816    3.7666    1.6534 H   0  0  0  0  0  0
    2.1312    6.6600    0.9024 H   0  0  0  0  0  0
    3.1834    6.0850    2.1672 H   0  0  0  0  0  0
    4.4707    6.8026    0.1447 H   0  0  0  0  0  0
    4.7407    5.1172    0.5096 H   0  0  0  0  0  0
    2.8564    6.2269   -1.6266 H   0  0  0  0  0  0
    4.3592    5.3927   -1.9175 H   0  0  0  0  0  0
    3.4726    3.3081   -1.0413 H   0  0  0  0  0  0
    2.3611    3.9152   -2.2528 H   0  0  0  0  0  0
    1.3906   -0.1649    0.0099 O   0  0  0  0  0  0
    2.0419   -0.0865    1.2803 C   0  0  0  0  0  0
    1.9288   -1.3481    2.1562 C   0  0  0  0  0  0
    3.2387   -1.8496    1.5514 N   0  3  0  0  0  0
    3.5370   -0.4072    1.1432 C   0  0  0  0  0  0
    1.7882    0.8737    1.7343 H   0  0  0  0  0  0
    2.0794   -1.2200    3.2299 H   0  0  0  0  0  0
    1.1358   -2.0579    1.9229 H   0  0  0  0  0  0
    3.9570   -0.4018    0.1363 H   0  0  0  0  0  0
    4.2076    0.0244    1.8890 H   0  0  0  0  0  0
    3.8868   -2.2317    2.2257 H   0  0  0  0  0  0
    3.0882   -2.4513    0.7537 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 40  1  0  0  0
 37 38  1  0  0  0
 37 41  1  0  0  0
 38 39  1  0  0  0
 38 42  1  0  0  0
 38 43  1  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 44  1  0  0  0
 40 45  1  0  0  0
M  CHG  1  39   1
M  END
> <s_m_entry_id>
7480

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34101.3165050739

> <r_psp_Prime_Solv_GB>
-5249.85877461244

> <r_psp_Prime_Coulomb>
-26403.8194114244

> <r_psp_Prime_vdW>
-4058.16556479936

> <r_psp_Prime_Covalent>
4432.74130455789

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.62093084672

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.340593961357

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.794898100729

> <r_psp_Prime_Bond_SGB>
49970.1674308685

> <r_psp_Prime_Angle_Covalent>
2225.00284816363

> <r_psp_Prime_Angle_SGB>
-21650.6304951864

> <r_psp_Prime_Torsion_Covalent>
1740.94355829354

> <r_psp_Prime_NB14_LJ>
4238.05735127181

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25569.3894775201

> <r_psp_Prime_NB14_SGB>
-15627.0433390697

> <r_psp_Prime_NBShort_LJ>
-7881.55730655049

> <r_psp_Prime_NBShort_Lipo>
-2175.62093084672

> <r_psp_Prime_NBShort_Elec>
-53024.4364801486

> <r_psp_Prime_NBShort_SGB>
18002.7715324098

> <r_psp_Prime_NBLong_LJ>
-414.665609520688

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1051.22759120412

> <r_psp_Prime_NBLong_SGB>
-1203.81351184364

> <r_psp_Prime_Self_SGB>
-34741.310391791

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
404

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE9bQ0hdM1tDSDJdW05IXVtDSDJdMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0135

> <r_epik_Ionization_Penalty_Charging>
  0.0135

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.0135480585513085

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
49.79986

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,300068773-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1789

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-7.82686522934767

> <r_i_glide_ligand_efficiency>
-0.340298488232508

> <r_i_glide_ligand_efficiency_sa>
-0.967763632966362

> <r_i_glide_ligand_efficiency_ln>
-1.89260698254638

> <r_i_glide_gscore>
-7.82686522934767

> <r_i_glide_evdw>
-43.4105911254883

> <r_i_glide_ecoul>
-0.790129959583282

> <r_i_glide_energy>
-44.2007210850716

> <r_i_glide_einternal>
4.02916097640991

> <r_i_glide_emodel>
-61.2779494808154

> <i_i_glide_confnum>
39

> <i_i_glide_posenum>
43

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
300068773

> <s_rge_R1_s_m_title>
300068773

> <s_rge_R1_s_m_entry_id>
17493

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.786

> <s_rge_R1_s_m_smiles>
[*]OC1CNC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
644

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
786

> <r_rge_R1_r_sd_MW>
73.0938

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
5

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
32.26

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.9079

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OC1CNC1

> <i_rge_R1_i_sd_canvasUID>
727

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OC1CNC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
06b3b231b04643212d998dcb9772d77248bef57dd118352935532854

> <i_psp_number_heavy_atoms>
23

> <r_psp_MMGBSA_dG_Bind>
-42.5867127909223

> <r_psp_MMGBSA_dG_Bind_Coulomb>
44.0560274343297

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.28343436002251

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.242988878176106

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.5426814152311

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-20.39203517646

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.7484691153231

> <r_psp_Lig_Strain_Energy>
4.03447431848224

> <r_psp_Lig_Strain_Coulomb>
-1.48295431268765

> <r_psp_Lig_Strain_Covalent>
3.28363522813753

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0195235458902934

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
1.2961936389666

> <r_psp_Lig_Strain_vdW>
0.918076218175445

> <r_psp_Ligand_Energy>
36.5212484507719

> <r_psp_Ligand_Coulomb>
11.0403750842618

> <r_psp_Ligand_Covalent>
39.0513443764592

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.55361709400439

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-22.9149590733928

> <r_psp_Ligand_vdW>
10.8981051574481

> <r_psp_Complex_Energy>
-34101.3165050739

> <r_psp_Complex_Coulomb>
-26403.8194114244

> <r_psp_Complex_Covalent>
4432.74130455789

> <r_psp_Complex_Hbond>
-550.340593961357

> <r_psp_Complex_Lipo>
-2175.62093084672

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5249.85877461244

> <r_psp_Complex_vdW>
-4058.16556479936

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-46.6211871093547

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
45.5389817469804

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.00020086811400688

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.242988878175879

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.5622049611165

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-21.6882288154256

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.6665453335031

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.85159620830097

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.77739431245146

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.2978533078069

> <r_i_glide_lipo>
-4.33888059676943

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.13915409949358

> <r_i_glide_erotb>
0.940218517127249

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2029

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   313.399

> <r_qp_dipole>
     1.822

> <r_qp_SASA>
   576.962

> <r_qp_FOSA>
   310.015

> <r_qp_FISA>
    96.037

> <r_qp_PISA>
   170.910

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1030.942

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0032213

> <r_qp_ACxDN^.5/SA>
   0.0097566

> <r_qp_glob>
   0.8554089

> <r_qp_QPpolrz>
    34.168

> <r_qp_QPlogPC16>
    10.380

> <r_qp_QPlogPoct>
    17.091

> <r_qp_QPlogPw>
     9.636

> <r_qp_QPlogPo/w>
     3.507

> <r_qp_QPlogS>
    -4.568

> <r_qp_CIQPlogS>
    -4.359

> <r_qp_QPlogHERG>
    -4.687

> <r_qp_QPPCaco>
  1216.681

> <r_qp_QPlogBB>
    -0.553

> <r_qp_QPPMDCK>
   611.527

> <r_qp_QPlogKp>
    -2.303

> <r_qp_IP(eV)>
     8.530

> <r_qp_EA(eV)>
     0.639

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.440

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    73.154

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.042124036832229

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,300078428
                    3D
 Structure written by MMmdl.
 46 49  0  0  1  0            999 V2000
   -3.3290    1.7290    0.7073 C   0  0  0  0  0  0
   -2.2821    0.8284    0.4816 C   0  0  0  0  0  0
   -0.9642    1.2462    0.1293 C   0  0  0  0  0  0
   -0.7283    2.6290   -0.0041 C   0  0  0  0  0  0
   -1.7688    3.5285    0.2175 C   0  0  0  0  0  0
   -3.0396    3.0850    0.5672 C   0  0  0  0  0  0
   -0.1656    0.0458   -0.0087 C   0  0  0  0  0  0
   -1.0114   -1.0441    0.2266 C   0  0  0  0  0  0
   -2.2595   -0.5446    0.5345 N   0  0  0  0  0  0
   -0.6935   -2.4617    0.2187 C   0  0  0  0  0  0
   -1.7502   -3.2907    0.3488 N   0  0  0  0  0  0
    0.4684   -2.8573    0.1080 O   0  0  0  0  0  0
   -1.6944   -4.7542    0.3522 C   0  0  0  0  0  0
   -2.9425   -5.4045    0.9971 C   0  0  0  0  0  0
   -2.9133   -6.9459    0.9874 C   0  0  0  0  0  0
   -2.6260   -7.5141   -0.4117 C   0  0  0  0  0  0
   -1.3227   -6.9387   -0.9894 C   0  0  0  0  0  0
   -1.3221   -5.3974   -1.0109 C   0  0  0  0  0  0
   -4.3214    1.3976    0.9756 H   0  0  0  0  0  0
    0.2412    3.0103   -0.2797 H   0  0  0  0  0  0
   -1.5863    4.5883    0.1146 H   0  0  0  0  0  0
   -3.8229    3.8105    0.7314 H   0  0  0  0  0  0
   -3.0344   -1.1508    0.7608 H   0  0  0  0  0  0
   -2.6755   -2.8884    0.3404 H   0  0  0  0  0  0
   -0.8777   -5.0242    1.0270 H   0  0  0  0  0  0
   -3.0626   -5.0544    2.0236 H   0  0  0  0  0  0
   -3.8303   -5.0849    0.4484 H   0  0  0  0  0  0
   -2.1500   -7.2963    1.6839 H   0  0  0  0  0  0
   -3.8621   -7.3368    1.3576 H   0  0  0  0  0  0
   -2.5638   -8.6020   -0.3654 H   0  0  0  0  0  0
   -3.4575   -7.2834   -1.0796 H   0  0  0  0  0  0
   -0.4779   -7.2907   -0.3950 H   0  0  0  0  0  0
   -1.1629   -7.3225   -1.9977 H   0  0  0  0  0  0
   -2.0442   -5.0722   -1.7616 H   0  0  0  0  0  0
   -0.3439   -5.0485   -1.3444 H   0  0  0  0  0  0
    2.0304    2.2835   -2.8393 N   0  0  0  0  0  0
    2.0629    1.7712   -1.8023 C   0  0  0  0  0  0
    2.1038    1.1202   -0.4817 C   0  0  0  0  0  0
    1.1744    0.0132   -0.3288 N   0  0  0  0  0  0
    2.4875    1.9353    0.7374 C   0  0  0  0  0  0
    3.4675    0.9511    0.1543 C   0  0  0  0  0  0
    1.5928   -0.8688   -0.5893 H   0  0  0  0  0  0
    2.6818    3.0012    0.6157 H   0  0  0  0  0  0
    2.0227    1.7036    1.6964 H   0  0  0  0  0  0
    3.6860    0.0425    0.7169 H   0  0  0  0  0  0
    4.3435    1.3360   -0.3688 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  3  0  0  0
 37 38  1  0  0  0
 38 41  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 39 42  1  0  0  0
 40 41  1  0  0  0
 40 43  1  0  0  0
 40 44  1  0  0  0
 41 45  1  0  0  0
 41 46  1  0  0  0
M  END
> <s_m_entry_id>
7298

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34098.6408311553

> <r_psp_Prime_Solv_GB>
-5190.79731625835

> <r_psp_Prime_Coulomb>
-26450.7167089011

> <r_psp_Prime_vdW>
-4056.58735142838

> <r_psp_Prime_Covalent>
4419.8903210108

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.95603213303

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.22120945776

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.846667691265

> <r_psp_Prime_Bond_SGB>
49982.3854846287

> <r_psp_Prime_Angle_Covalent>
2221.09642267682

> <r_psp_Prime_Angle_SGB>
-21648.2244735845

> <r_psp_Prime_Torsion_Covalent>
1731.94723064271

> <r_psp_Prime_NB14_LJ>
4237.8480858355

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25600.0671334359

> <r_psp_Prime_NB14_SGB>
-15641.3475506412

> <r_psp_Prime_NBShort_LJ>
-7879.52674513587

> <r_psp_Prime_NBShort_Lipo>
-2173.95603213303

> <r_psp_Prime_NBShort_Elec>
-53069.6528406837

> <r_psp_Prime_NBShort_SGB>
18032.2156953797

> <r_psp_Prime_NBLong_LJ>
-414.908692128019

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.86899834673

> <r_psp_Prime_NBLong_SGB>
-1165.16191690632

> <r_psp_Prime_Self_SGB>
-34750.6645551347

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
222

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtOSF1DMyhDI04pW0NIMl1bQ0gyXTMpYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0001

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0001

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
40.364705

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,300078428-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1653

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.4636954136276

> <r_i_glide_ligand_efficiency>
-0.352653975567816

> <r_i_glide_ligand_efficiency_sa>
-1.01723008838216

> <r_i_glide_ligand_efficiency_ln>
-2.02575068615685

> <r_i_glide_gscore>
-8.4636954136276

> <r_i_glide_evdw>
-44.4707832336426

> <r_i_glide_ecoul>
-1.32840275764465

> <r_i_glide_energy>
-45.7991859912872

> <r_i_glide_einternal>
2.3548846244812

> <r_i_glide_emodel>
-63.5604244743253

> <i_i_glide_confnum>
5

> <i_i_glide_posenum>
303

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
300078428

> <s_rge_R1_s_m_title>
300078428

> <s_rge_R1_s_m_entry_id>
17357

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.705

> <s_rge_R1_s_m_smiles>
[*]NC1(C#N)CC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
572

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
705

> <r_rge_R1_r_sd_MW>
82.1038

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
49.81

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.3577

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
N#CC1(N)CC1

> <i_rge_R1_i_sd_canvasUID>
646

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
N#CC1(N)CC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
d3c6de97ad794fadef6f01025f509db735b47e0b5c25f8c7a830edba

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-45.0379712715876

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.28839671373862

> <r_psp_MMGBSA_dG_Bind_Covalent>
0.570946308146631

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.123604374578576

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.9919014882253

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
25.9145027523991

> <r_psp_MMGBSA_dG_Bind_vdW>
-44.1195177554951

> <r_psp_Lig_Strain_Energy>
3.45199339873221

> <r_psp_Lig_Strain_Coulomb>
-0.114324124676266

> <r_psp_Lig_Strain_Covalent>
0.571147176258886

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0381700270182961

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.272577868847236

> <r_psp_Lig_Strain_vdW>
2.76076250532069

> <r_psp_Ligand_Energy>
41.6481808500513

> <r_psp_Ligand_Coulomb>
13.4875017556891

> <r_psp_Ligand_Covalent>
28.912848881242

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.4394983073212

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.1600386481604

> <r_psp_Ligand_vdW>
10.8473671686018

> <r_psp_Complex_Energy>
-34098.6408311553

> <r_psp_Complex_Coulomb>
-26450.7167089011

> <r_psp_Complex_Covalent>
4419.8903210108

> <r_psp_Complex_Hbond>
-550.22120945776

> <r_psp_Complex_Lipo>
-2173.95603213303

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.79731625835

> <r_psp_Complex_vdW>
-4056.58735142838

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.4899646702688

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.17407258910316

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.123604374578349

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.9537314612021

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
25.6419248835537

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.8802802608202

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.87658213631615

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.81487320447422

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.7796531831273

> <r_i_glide_lipo>
-4.4522241583607

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.48818421057583

> <r_i_glide_erotb>
0.89951253063776

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1137

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   322.409

> <r_qp_dipole>
     7.087

> <r_qp_SASA>
   637.742

> <r_qp_FOSA>
   351.436

> <r_qp_FISA>
   126.093

> <r_qp_PISA>
   160.213

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1099.693

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0456725

> <r_qp_ACxDN^.5/SA>
   0.0088701

> <r_qp_glob>
   0.8079192

> <r_qp_QPpolrz>
    36.175

> <r_qp_QPlogPC16>
    10.880

> <r_qp_QPlogPoct>
    17.272

> <r_qp_QPlogPw>
     8.968

> <r_qp_QPlogPo/w>
     3.103

> <r_qp_QPlogS>
    -5.258

> <r_qp_CIQPlogS>
    -4.351

> <r_qp_QPlogHERG>
    -6.130

> <r_qp_QPPCaco>
   157.420

> <r_qp_QPlogBB>
    -0.627

> <r_qp_QPPMDCK>
    74.190

> <r_qp_QPlogKp>
    -4.862

> <r_qp_IP(eV)>
     7.700

> <r_qp_EA(eV)>
     0.371

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.543

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    84.438

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    85.724

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
2.44839125073036e-005

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,300090988
                    3D
 Structure written by MMmdl.
 55 58  0  0  1  0            999 V2000
   -3.4072    1.6796    0.0074 C   0  0  0  0  0  0
   -2.3178    0.8013    0.0037 C   0  0  0  0  0  0
   -0.9678    1.2553   -0.0092 C   0  0  0  0  0  0
   -0.7285    2.6411   -0.0186 C   0  0  0  0  0  0
   -1.8114    3.5182   -0.0166 C   0  0  0  0  0  0
   -3.1202    3.0445   -0.0042 C   0  0  0  0  0  0
   -0.1326    0.0801   -0.0106 C   0  0  0  0  0  0
   -0.9694   -1.0402   -0.0017 C   0  0  0  0  0  0
   -2.2693   -0.5743    0.0089 N   0  0  0  0  0  0
   -0.6126   -2.4480   -0.0044 C   0  0  0  0  0  0
   -1.6537   -3.3057    0.0113 N   0  0  0  0  0  0
    0.5662   -2.8071   -0.0211 O   0  0  0  0  0  0
   -1.5725   -4.7688    0.0080 C   0  0  0  0  0  0
   -2.1702   -5.4039    1.2880 C   0  0  0  0  0  0
   -2.1759   -6.9455    1.2707 C   0  0  0  0  0  0
   -2.8310   -7.5098   -0.0004 C   0  0  0  0  0  0
   -2.1721   -6.9395   -1.2668 C   0  0  0  0  0  0
   -2.1664   -5.3979   -1.2768 C   0  0  0  0  0  0
   -4.4280    1.3261    0.0164 H   0  0  0  0  0  0
    0.2774    3.0324   -0.0285 H   0  0  0  0  0  0
   -1.6330    4.5837   -0.0253 H   0  0  0  0  0  0
   -3.9351    3.7540   -0.0039 H   0  0  0  0  0  0
   -3.0593   -1.2027    0.0167 H   0  0  0  0  0  0
   -2.5875   -2.9235    0.0220 H   0  0  0  0  0  0
   -0.5214   -5.0686    0.0093 H   0  0  0  0  0  0
   -1.6229   -5.0578    2.1663 H   0  0  0  0  0  0
   -3.2005   -5.0644    1.4074 H   0  0  0  0  0  0
   -1.1502   -7.3112    1.3419 H   0  0  0  0  0  0
   -2.6932   -7.3240    2.1532 H   0  0  0  0  0  0
   -2.7623   -8.5983   -0.0029 H   0  0  0  0  0  0
   -3.8956   -7.2706   -0.0014 H   0  0  0  0  0  0
   -1.1462   -7.3045   -1.3365 H   0  0  0  0  0  0
   -2.6865   -7.3139   -2.1527 H   0  0  0  0  0  0
   -3.1964   -5.0578   -1.3975 H   0  0  0  0  0  0
   -1.6169   -5.0475   -2.1519 H   0  0  0  0  0  0
    3.5364    0.4877    1.1969 C   0  0  0  0  0  0
    2.0012    0.6223    1.2695 C   0  0  0  0  0  0
    1.4363   -0.0996    2.5130 C   0  0  0  0  0  0
    1.3522    0.0577   -0.0253 N   0  3  2  0  0  0
    1.8906    0.6923   -1.3233 C   0  0  0  0  0  0
    2.9577   -0.0357   -2.1104 C   0  0  0  0  0  0
    1.5537    0.0520   -2.6539 C   0  0  0  0  0  0
    4.0018    0.8521    2.1133 H   0  0  0  0  0  0
    3.9613    1.0699    0.3791 H   0  0  0  0  0  0
    3.8434   -0.5508    1.0647 H   0  0  0  0  0  0
    1.7192    1.6757    1.2873 H   0  0  0  0  0  0
    1.9071    0.2699    3.4246 H   0  0  0  0  0  0
    1.6118   -1.1754    2.4658 H   0  0  0  0  0  0
    0.3637    0.0579    2.6288 H   0  0  0  0  0  0
    1.9024    1.7798   -1.2413 H   0  0  0  0  0  0
    3.7464    0.5546   -2.5773 H   0  0  0  0  0  0
    3.3236   -0.9929   -1.7369 H   0  0  0  0  0  0
    0.9332   -0.8448   -2.6656 H   0  0  0  0  0  0
    1.3500    0.7062   -3.5017 H   0  0  0  0  0  0
    1.6593   -0.9044   -0.0639 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 46  1  0  0  0
 38 47  1  0  0  0
 38 48  1  0  0  0
 38 49  1  0  0  0
 39 40  1  0  0  0
 39 55  1  0  0  0
 40 42  1  0  0  0
 40 41  1  0  0  0
 40 50  1  0  0  0
 41 42  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
 42 53  1  0  0  0
 42 54  1  0  0  0
M  CHG  1  39   1
M  END
> <s_m_entry_id>
7878

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34114.3395028323

> <r_psp_Prime_Solv_GB>
-5326.35392594637

> <r_psp_Prime_Coulomb>
-26350.2378024391

> <r_psp_Prime_vdW>
-4033.20827390668

> <r_psp_Prime_Covalent>
4421.37355092208

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.56038143546

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.100136039284

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.676427043798

> <r_psp_Prime_Bond_SGB>
49970.0390156538

> <r_psp_Prime_Angle_Covalent>
2228.67218381018

> <r_psp_Prime_Angle_SGB>
-21649.5038274854

> <r_psp_Prime_Torsion_Covalent>
1724.0249400681

> <r_psp_Prime_NB14_LJ>
4244.46363502468

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25607.0809920662

> <r_psp_Prime_NB14_SGB>
-15634.2881421671

> <r_psp_Prime_NBShort_LJ>
-7863.06786329744

> <r_psp_Prime_NBShort_Lipo>
-2179.56038143546

> <r_psp_Prime_NBShort_Elec>
-53054.7665961748

> <r_psp_Prime_NBShort_SGB>
17981.0478664172

> <r_psp_Prime_NBLong_LJ>
-414.604045633925

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1097.4478016696

> <r_psp_Prime_NBLong_SGB>
-1253.38395953837

> <r_psp_Prime_Self_SGB>
-34740.2648788265

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
802

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oW0NIXShbQ0gzXSlbQ0gzXSlbQ0hdM1tDSDJdW0NIMl0zKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_epik_Ionization_Penalty>
  0.0030

> <r_epik_Ionization_Penalty_Charging>
  0.0030

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0952

> <r_epik_Charging_Adjusted_Penalty>
0.0982793752801534

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.244798

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,300090988-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
858

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-7.72037251779391

> <r_i_glide_ligand_efficiency>
-0.308814900711756

> <r_i_glide_ligand_efficiency_sa>
-0.902980246536761

> <r_i_glide_ligand_efficiency_ln>
-1.82995964761184

> <r_i_glide_gscore>
-7.81557251779391

> <r_i_glide_evdw>
-33.1425857543945

> <r_i_glide_ecoul>
-1.4203280210495

> <r_i_glide_energy>
-34.562913775444

> <r_i_glide_einternal>
6.86026430130005

> <r_i_glide_emodel>
-37.4502358041775

> <i_i_glide_confnum>
31

> <i_i_glide_posenum>
221

> <r_i_glide_eff_state_penalty>
0.0952

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
300090988

> <s_rge_R1_s_m_title>
300090988

> <s_rge_R1_s_m_entry_id>
16625

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.350

> <s_rge_R1_s_m_smiles>
CC(C)N([*])C1CC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
259

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
350

> <r_rge_R1_r_sd_MW>
99.1741

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
12.03

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.0002

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(C)NC1CC1

> <i_rge_R1_i_sd_canvasUID>
295

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(C)NC1CC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
cdfd0c1043cc4f95354800886727a1dabb623a93e8d45dbfe784b5d5

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-39.7487666870875

> <r_psp_MMGBSA_dG_Bind_Coulomb>
97.1842357779715

> <r_psp_MMGBSA_dG_Bind_Covalent>
9.16667014478026

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00253095610310083

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.4149652583587

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-98.8866621943625

> <r_psp_MMGBSA_dG_Bind_vdW>
-20.795514200945

> <r_psp_Lig_Strain_Energy>
18.7524319723136

> <r_psp_Lig_Strain_Coulomb>
-0.229170112651758

> <r_psp_Lig_Strain_Covalent>
9.16687101289265

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0798506850484606

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.281675547276748

> <r_psp_Lig_Strain_vdW>
10.016555934301

> <r_psp_Ligand_Energy>
20.6603045885592

> <r_psp_Ligand_Coulomb>
11.493775725947

> <r_psp_Ligand_Covalent>
21.8003549558944

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.62078383962059

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-20.9154833894165

> <r_psp_Ligand_vdW>
10.9024411357549

> <r_psp_Complex_Energy>
-34114.3395028323

> <r_psp_Complex_Coulomb>
-26350.2378024391

> <r_psp_Complex_Covalent>
4421.37355092208

> <r_psp_Complex_Hbond>
-550.100136039284

> <r_psp_Complex_Lipo>
-2179.56038143546

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5326.35392594637

> <r_psp_Complex_vdW>
-4033.20827390668

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-58.5011986593527

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
97.4134058905838

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00253095610287346

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.4948159434025

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-98.6049866470839

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-30.8120701352505

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.5899506674835

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.38492600122525

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.42164887925547

> <r_i_glide_lipo>
-4.58262216735841

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.17956646506717

> <r_i_glide_erotb>
0.816794605508819

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2119

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   339.480

> <r_qp_dipole>
     5.836

> <r_qp_SASA>
   664.543

> <r_qp_FOSA>
   478.999

> <r_qp_FISA>
    35.075

> <r_qp_PISA>
   150.469

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1194.324

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0285131

> <r_qp_ACxDN^.5/SA>
   0.0074483

> <r_qp_glob>
   0.8191998

> <r_qp_QPpolrz>
    39.869

> <r_qp_QPlogPC16>
    11.077

> <r_qp_QPlogPoct>
    17.664

> <r_qp_QPlogPw>
     7.854

> <r_qp_QPlogPo/w>
     4.519

> <r_qp_QPlogS>
    -4.886

> <r_qp_CIQPlogS>
    -3.872

> <r_qp_QPlogHERG>
    -5.901

> <r_qp_QPPCaco>
  1148.643

> <r_qp_QPlogBB>
     0.312

> <r_qp_QPPMDCK>
   635.745

> <r_qp_QPlogKp>
    -3.218

> <r_qp_IP(eV)>
     8.419

> <r_qp_EA(eV)>
     0.421

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.890

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    52.355

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00267212718168576

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,300129592
                    3D
 Structure written by MMmdl.
 54 56  0  0  1  0            999 V2000
    2.3872   -5.3087   -0.0019 C   0  0  0  0  0  0
    2.5473   -3.9302    0.1773 C   0  0  0  0  0  0
    1.4545   -3.0544    0.4476 C   0  0  0  0  0  0
    0.1701   -3.6194    0.5568 C   0  0  0  0  0  0
    0.0065   -4.9919    0.3810 C   0  0  0  0  0  0
    1.0931   -5.8153    0.1049 C   0  0  0  0  0  0
    2.0008   -1.7196    0.5510 C   0  0  0  0  0  0
    3.3872   -1.8248    0.3956 C   0  0  0  0  0  0
    3.6788   -3.1501    0.1482 N   0  0  0  0  0  0
    4.3854   -0.7700    0.4124 C   0  0  0  0  0  0
    5.6670   -1.1879    0.3589 N   0  0  0  0  0  0
    4.0624    0.4169    0.4854 O   0  0  0  0  0  0
    6.8491   -0.3235    0.3453 C   0  0  0  0  0  0
    8.1449   -1.0647    0.7556 C   0  0  0  0  0  0
    9.4041   -0.1757    0.7255 C   0  0  0  0  0  0
    9.5620    0.5649   -0.6122 C   0  0  0  0  0  0
    8.3054    1.3850   -0.9460 C   0  0  0  0  0  0
    7.0267    0.5244   -0.9432 C   0  0  0  0  0  0
    3.2233   -5.9604   -0.2089 H   0  0  0  0  0  0
   -0.6900   -3.0098    0.7743 H   0  0  0  0  0  0
   -0.9802   -5.4241    0.4616 H   0  0  0  0  0  0
    0.9298   -6.8751   -0.0252 H   0  0  0  0  0  0
    4.6229   -3.4655   -0.0201 H   0  0  0  0  0  0
    5.8426   -2.1724    0.2251 H   0  0  0  0  0  0
    6.6972    0.4060    1.1453 H   0  0  0  0  0  0
    8.0335   -1.4963    1.7515 H   0  0  0  0  0  0
    8.3082   -1.8960    0.0677 H   0  0  0  0  0  0
    9.3518    0.5519    1.5370 H   0  0  0  0  0  0
   10.2900   -0.7816    0.9202 H   0  0  0  0  0  0
   10.4335    1.2195   -0.5738 H   0  0  0  0  0  0
    9.7539   -0.1541   -1.4102 H   0  0  0  0  0  0
    8.1974    2.1919   -0.2194 H   0  0  0  0  0  0
    8.4243    1.8676   -1.9169 H   0  0  0  0  0  0
    7.0713   -0.1471   -1.8022 H   0  0  0  0  0  0
    6.1639    1.1740   -1.0965 H   0  0  0  0  0  0
   -0.3398    2.3534   -0.9073 O   0  0  0  0  0  0
    0.5971    1.5672   -0.1922 C   0  0  0  0  0  0
    0.2254    0.0630   -0.0173 C   0  0  2  0  0  0
   -1.1373   -0.0102    0.7193 C   0  0  0  0  0  0
    1.2663   -0.5785    0.7974 N   0  0  0  0  0  0
   -0.0034   -0.5928   -1.4225 C   0  0  0  0  0  0
    1.1610   -0.4948   -2.4295 C   0  0  0  0  0  0
   -0.0128    3.2551   -0.9482 H   0  0  0  0  0  0
    1.5918    1.6601   -0.6308 H   0  0  0  0  0  0
    0.7956    2.0140    0.7837 H   0  0  0  0  0  0
   -1.9351    0.4822    0.1614 H   0  0  0  0  0  0
   -1.0863    0.4759    1.6947 H   0  0  0  0  0  0
   -1.4644   -1.0327    0.8922 H   0  0  0  0  0  0
    1.7721    0.1547    1.2741 H   0  0  0  0  0  0
   -0.2664   -1.6433   -1.3061 H   0  0  0  0  0  0
   -0.8768   -0.1431   -1.8977 H   0  0  0  0  0  0
    0.9126   -1.0202   -3.3519 H   0  0  0  0  0  0
    2.0798   -0.9356   -2.0460 H   0  0  0  0  0  0
    1.3747    0.5394   -2.6984 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
 42 54  1  0  0  0
M  END
> <s_m_entry_id>
7413

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34081.2216258122

> <r_psp_Prime_Solv_GB>
-5195.40101922492

> <r_psp_Prime_Coulomb>
-26461.7357326904

> <r_psp_Prime_vdW>
-4043.23293745669

> <r_psp_Prime_Covalent>
4447.34842278527

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2180.52208796782

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.293999854925

> <r_psp_Prime_Packing>
-56.976379842415

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
469.30863292678

> <r_psp_Prime_Bond_SGB>
49966.1043274635

> <r_psp_Prime_Angle_Covalent>
2232.11254021256

> <r_psp_Prime_Angle_SGB>
-21646.5396670281

> <r_psp_Prime_Torsion_Covalent>
1745.92724964593

> <r_psp_Prime_NB14_LJ>
4239.54660762868

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25599.849012946

> <r_psp_Prime_NB14_SGB>
-15629.6958389281

> <r_psp_Prime_NBShort_LJ>
-7867.54126611158

> <r_psp_Prime_NBShort_Lipo>
-2180.52208796782

> <r_psp_Prime_NBShort_Elec>
-53077.4642443844

> <r_psp_Prime_NBShort_SGB>
18020.4537935458

> <r_psp_Prime_NBLong_LJ>
-415.238278973791

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1015.87949874796

> <r_psp_Prime_NBLong_SGB>
-1167.8602163235

> <r_psp_Prime_Self_SGB>
-34737.8634179545

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
337

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtOSF1bQ0BAXShbQ0gzXSkoW0NIMl1bT0hdKVtDSDJdW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
45.020537

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,300129592-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2006

> <i_i_glide_rotatable_bonds>
8

> <r_i_docking_score>
-6.67199085605244

> <r_i_glide_ligand_efficiency>
-0.266879634242098

> <r_i_glide_ligand_efficiency_sa>
-0.780360783654361

> <r_i_glide_ligand_efficiency_ln>
-1.58146177631594

> <r_i_glide_gscore>
-6.67199085605244

> <r_i_glide_evdw>
-35.6927833557129

> <r_i_glide_ecoul>
1.21310091018677

> <r_i_glide_energy>
-34.4796824455261

> <r_i_glide_einternal>
19.5874519348145

> <r_i_glide_emodel>
-35.5687823055516

> <i_i_glide_confnum>
170

> <i_i_glide_posenum>
328

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
300129592

> <s_rge_R1_s_m_title>
300129592

> <s_rge_R1_s_m_entry_id>
17642

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.851

> <s_rge_R1_s_m_smiles>
[*]NC(C)(CC)CO

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
700

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
851

> <r_rge_R1_r_sd_MW>
103.1628

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
46.25

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.0808

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCC(C)(N)CC

> <i_rge_R1_i_sd_canvasUID>
792

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCC(C)(N)CC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
3257430ef62f95a8e1b0c28d20e09c05458e97bd52e96fd2594317e6

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-11.3051372081027

> <r_psp_MMGBSA_dG_Bind_Coulomb>
5.81410716062237

> <r_psp_MMGBSA_dG_Bind_Covalent>
23.3452058946714

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.196394771744053

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.2460402592405

> <r_psp_MMGBSA_dG_Bind_Packing>
-1.1317374152061

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
18.5017760064193

> <r_psp_MMGBSA_dG_Bind_vdW>
-31.3920538235302

> <r_psp_Lig_Strain_Energy>
37.433810342275

> <r_psp_Lig_Strain_Coulomb>
5.30945392294904

> <r_psp_Lig_Strain_Covalent>
23.3454067627852

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
1.03985058231855

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.05354264476202

> <r_psp_Lig_Strain_vdW>
8.79264171898427

> <r_psp_Ligand_Energy>
25.3345521296843

> <r_psp_Ligand_Coulomb>
-8.63402590798268

> <r_psp_Ligand_Covalent>
33.5966910691881

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-3.75141537110337

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-7.35101486875152

> <r_psp_Ligand_vdW>
11.4743172083338

> <r_psp_Complex_Energy>
-34081.2216258122

> <r_psp_Complex_Coulomb>
-26461.7357326904

> <r_psp_Complex_Covalent>
4447.34842278527

> <r_psp_Complex_Hbond>
-550.293999854925

> <r_psp_Complex_Lipo>
-2180.52208796782

> <r_psp_Complex_Packing>
-56.976379842415

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5195.40101922492

> <r_psp_Complex_vdW>
-4043.23293745669

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.7389475503223

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
0.504653237632738

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.196394771743826

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-27.2858908415542

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-1.13173741520615

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
19.5553186511825

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-40.184695542519

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-0.452205488324107

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-0.678308232486161

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-2.67965630594398

> <r_i_glide_lipo>
-4.05983795704574

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.91862578462981

> <r_i_glide_erotb>
0.9651162457078

> <r_i_glide_esite>
-0.0559693288270635

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2424

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   343.468

> <r_qp_dipole>
     5.812

> <r_qp_SASA>
   633.476

> <r_qp_FOSA>
   392.708

> <r_qp_FISA>
    90.691

> <r_qp_PISA>
   150.076

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1147.598

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0294337

> <r_qp_ACxDN^.5/SA>
   0.0114836

> <r_qp_glob>
   0.8368124

> <r_qp_QPpolrz>
    36.711

> <r_qp_QPlogPC16>
    11.258

> <r_qp_QPlogPoct>
    18.664

> <r_qp_QPlogPw>
     9.868

> <r_qp_QPlogPo/w>
     3.367

> <r_qp_QPlogS>
    -3.606

> <r_qp_CIQPlogS>
    -3.783

> <r_qp_QPlogHERG>
    -5.614

> <r_qp_QPPCaco>
   341.015

> <r_qp_QPlogBB>
    -0.323

> <r_qp_QPPMDCK>
   171.085

> <r_qp_QPlogKp>
    -4.053

> <r_qp_IP(eV)>
     7.758

> <r_qp_EA(eV)>
     0.365

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.472

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    91.994

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    80.130

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00752720171099637

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,300129592
                    3D
 Structure written by MMmdl.
 55 57  0  0  1  0            999 V2000
    3.2779    3.6573    3.0843 C   0  0  0  0  0  0
    2.8650    2.3794    2.6909 C   0  0  0  0  0  0
    2.3580    2.1004    1.3914 C   0  0  0  0  0  0
    2.2873    3.1576    0.4661 C   0  0  0  0  0  0
    2.6975    4.4324    0.8517 C   0  0  0  0  0  0
    3.1797    4.6738    2.1347 C   0  0  0  0  0  0
    2.0177    0.6978    1.3387 C   0  0  0  0  0  0
    2.3602    0.1608    2.5919 C   0  0  0  0  0  0
    2.8508    1.1884    3.3722 N   0  0  0  0  0  0
    2.2755   -1.2140    3.0583 C   0  0  0  0  0  0
    2.5995   -1.4072    4.3542 N   0  0  0  0  0  0
    1.9378   -2.1303    2.3084 O   0  0  0  0  0  0
    2.5779   -2.6904    5.0602 C   0  0  0  0  0  0
    3.4664   -2.6981    6.3276 C   0  0  0  0  0  0
    3.4397   -4.0359    7.0931 C   0  0  0  0  0  0
    2.0074   -4.5070    7.3925 C   0  0  0  0  0  0
    1.1692   -4.5952    6.1068 C   0  0  0  0  0  0
    1.1613   -3.2702    5.3188 C   0  0  0  0  0  0
    3.6609    3.8566    4.0745 H   0  0  0  0  0  0
    1.9217    2.9926   -0.5364 H   0  0  0  0  0  0
    2.6422    5.2463    0.1435 H   0  0  0  0  0  0
    3.4902    5.6743    2.3995 H   0  0  0  0  0  0
    3.1634    1.0351    4.3197 H   0  0  0  0  0  0
    2.7909   -0.5984    4.9264 H   0  0  0  0  0  0
    3.0624   -3.4103    4.3953 H   0  0  0  0  0  0
    4.4975   -2.4547    6.0664 H   0  0  0  0  0  0
    3.1197   -1.9176    7.0070 H   0  0  0  0  0  0
    3.9549   -4.7976    6.5058 H   0  0  0  0  0  0
    4.0010   -3.9415    8.0235 H   0  0  0  0  0  0
    2.0322   -5.4790    7.8869 H   0  0  0  0  0  0
    1.5331   -3.8193    8.0945 H   0  0  0  0  0  0
    1.5653   -5.3894    5.4718 H   0  0  0  0  0  0
    0.1467   -4.8864    6.3505 H   0  0  0  0  0  0
    0.5832   -2.5428    5.8907 H   0  0  0  0  0  0
    0.6324   -3.4219    4.3771 H   0  0  0  0  0  0
   -0.0162   -2.0130   -1.5135 O   0  0  0  0  0  0
   -0.5701   -0.7177   -1.3496 C   0  0  0  0  0  0
   -0.1334    0.0070   -0.0363 C   0  0  2  0  0  0
    1.4299   -0.0000    0.1073 C   0  0  0  0  0  0
   -0.7357   -0.7755    1.1519 N   0  3  0  0  0  0
   -0.7059    1.4604    0.0077 C   0  0  0  0  0  0
   -2.2293    1.6329   -0.1776 C   0  0  0  0  0  0
   -0.2832   -2.3573   -2.3696 H   0  0  0  0  0  0
   -0.2689   -0.1243   -2.2142 H   0  0  0  0  0  0
   -1.6546   -0.8181   -1.4162 H   0  0  0  0  0  0
    1.8535    0.4631   -0.7852 H   0  0  0  0  0  0
    1.8043   -1.0226    0.0555 H   0  0  0  0  0  0
   -0.4724   -0.3371    2.0226 H   0  0  0  0  0  0
   -0.4349    1.9423    0.9486 H   0  0  0  0  0  0
   -0.2150    2.0497   -0.7676 H   0  0  0  0  0  0
   -2.5067    2.6838   -0.0892 H   0  0  0  0  0  0
   -2.7981    1.0859    0.5742 H   0  0  0  0  0  0
   -2.5595    1.2992   -1.1611 H   0  0  0  0  0  0
   -0.3846   -1.7231    1.1482 H   0  0  0  0  0  0
   -1.7429   -0.7981    1.0846 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 48  1  0  0  0
 40 54  1  0  0  0
 40 55  1  0  0  0
 41 42  1  0  0  0
 41 49  1  0  0  0
 41 50  1  0  0  0
 42 51  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
M  CHG  1  40   1
M  END
> <s_m_entry_id>
7149

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34097.5326330766

> <r_psp_Prime_Solv_GB>
-5294.50537902659

> <r_psp_Prime_Coulomb>
-26375.4097892534

> <r_psp_Prime_vdW>
-4030.51423132709

> <r_psp_Prime_Covalent>
4427.9164473972

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.6221344974

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-551.145012381776

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.021367982764

> <r_psp_Prime_Bond_SGB>
49976.8126035976

> <r_psp_Prime_Angle_Covalent>
2231.5052912602

> <r_psp_Prime_Angle_SGB>
-21649.0044307953

> <r_psp_Prime_Torsion_Covalent>
1728.38978815423

> <r_psp_Prime_NB14_LJ>
4245.95308538385

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25607.1134639641

> <r_psp_Prime_NB14_SGB>
-15633.1797196586

> <r_psp_Prime_NBShort_LJ>
-7861.76469261118

> <r_psp_Prime_NBShort_Lipo>
-2177.6221344974

> <r_psp_Prime_NBShort_Elec>
-53057.558542427

> <r_psp_Prime_NBShort_SGB>
17992.2673211471

> <r_psp_Prime_NBLong_LJ>
-414.702624099763

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1075.03528920948

> <r_psp_Prime_NBLong_SGB>
-1234.2712621941

> <r_psp_Prime_Self_SGB>
-34747.1298911233

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
73

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NAXShbTkgyXSkoW0NIMl1bT0hdKVtDSDJdW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0150

> <r_epik_Ionization_Penalty_Charging>
  0.0150

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.0149853005550712

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
38.379605

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,300129592-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2004

> <i_i_glide_rotatable_bonds>
8

> <r_i_docking_score>
-8.27912252936691

> <r_i_glide_ligand_efficiency>
-0.331164901174676

> <r_i_glide_ligand_efficiency_sa>
-0.968332044269284

> <r_i_glide_ligand_efficiency_ln>
-1.96240014474129

> <r_i_glide_gscore>
-8.27912252936691

> <r_i_glide_evdw>
-27.9551086425781

> <r_i_glide_ecoul>
-5.62571001052856

> <r_i_glide_energy>
-33.5808186531067

> <r_i_glide_einternal>
11.7385482788086

> <r_i_glide_emodel>
-40.1249849230237

> <i_i_glide_confnum>
202

> <i_i_glide_posenum>
239

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
300129592

> <s_rge_R1_s_m_title>
300129592

> <s_rge_R1_s_m_entry_id>
17641

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.851

> <s_rge_R1_s_m_smiles>
[*]CC(N)(CC)CO

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
700

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
851

> <r_rge_R1_r_sd_MW>
103.1628

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
46.25

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.0808

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCC(C)(N)CC

> <i_rge_R1_i_sd_canvasUID>
792

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCC(C)(N)CC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
1b161889c5435253c04c25eee5afdce0470e579a6b1c3f4c58ec9cc5

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-33.5306691340375

> <r_psp_MMGBSA_dG_Bind_Coulomb>
69.9199005837181

> <r_psp_MMGBSA_dG_Bind_Covalent>
13.481493814973

> <r_psp_MMGBSA_dG_Bind_Hbond>
-1.04740729859498

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.3501002964235

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-67.8606825556426

> <r_psp_MMGBSA_dG_Bind_vdW>
-22.6738733819857

> <r_psp_Lig_Strain_Energy>
20.2030622527666

> <r_psp_Lig_Strain_Coulomb>
-0.483509232955143

> <r_psp_Lig_Strain_Covalent>
13.4816946830847

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0165033484651813

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.874399204626741

> <r_psp_Lig_Strain_vdW>
8.09577935572905

> <r_psp_Ligand_Energy>
31.2490767912165

> <r_psp_Ligand_Coulomb>
13.5861241058661

> <r_psp_Ligand_Covalent>
24.0284277608141

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.74740186349688

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-20.0929161083561

> <r_psp_Ligand_vdW>
15.4748428963893

> <r_psp_Complex_Energy>
-34097.5326330766

> <r_psp_Complex_Coulomb>
-26375.4097892534

> <r_psp_Complex_Covalent>
4427.9164473972

> <r_psp_Complex_Hbond>
-551.145012381776

> <r_psp_Complex_Lipo>
-2177.6221344974

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5294.50537902659

> <r_psp_Complex_vdW>
-4030.51423132709

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-53.7337313867538

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
70.4034098166339

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-1.04740729859475

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.3335969479535

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-66.9862833510142

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-30.7696527377193

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.3412267653615

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.01184014804225

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-7.94777341783577

> <r_i_glide_lipo>
-4.62966419626598

> <r_i_glide_hbond>
-0.32

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.04795644769109

> <r_i_glide_erotb>
0.960110048298352

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1433

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
8

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   343.468

> <r_qp_dipole>
     3.591

> <r_qp_SASA>
   653.284

> <r_qp_FOSA>
   380.296

> <r_qp_FISA>
   110.559

> <r_qp_PISA>
   162.429

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1167.443

> <r_qp_donorHB>
     5.000

> <r_qp_accptHB>
     5.200

> <r_qp_dip^2/V>
   0.0110482

> <r_qp_ACxDN^.5/SA>
   0.0177986

> <r_qp_glob>
   0.8207678

> <r_qp_QPpolrz>
    36.981

> <r_qp_QPlogPC16>
    12.120

> <r_qp_QPlogPoct>
    21.984

> <r_qp_QPlogPw>
    13.829

> <r_qp_QPlogPo/w>
     2.567

> <r_qp_QPlogS>
    -3.123

> <r_qp_CIQPlogS>
    -3.218

> <r_qp_QPlogHERG>
    -5.933

> <r_qp_QPPCaco>
   220.990

> <r_qp_QPlogBB>
    -0.614

> <r_qp_QPPMDCK>
   107.047

> <r_qp_QPlogKp>
    -4.279

> <r_qp_IP(eV)>
     8.247

> <r_qp_EA(eV)>
     0.283

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.124

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    83.937

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    90.155

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0135832785283702

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,300129592
                    3D
 Structure written by MMmdl.
 54 56  0  0  1  0            999 V2000
    2.3772   -5.2793    0.0175 C   0  0  0  0  0  0
    2.5414   -3.9011   -0.1613 C   0  0  0  0  0  0
    1.4516   -3.0237   -0.4371 C   0  0  0  0  0  0
    0.1663   -3.5851   -0.5524 C   0  0  0  0  0  0
   -0.0012   -4.9572   -0.3766 C   0  0  0  0  0  0
    1.0823   -5.7828   -0.0949 C   0  0  0  0  0  0
    1.9997   -1.6901   -0.5360 C   0  0  0  0  0  0
    3.3849   -1.7966   -0.3745 C   0  0  0  0  0  0
    3.6737   -3.1222   -0.1249 N   0  0  0  0  0  0
    4.3818   -0.7419   -0.3608 C   0  0  0  0  0  0
    5.6632   -1.1619   -0.3918 N   0  0  0  0  0  0
    4.0580    0.4466   -0.3304 O   0  0  0  0  0  0
    6.8466   -0.3002   -0.3494 C   0  0  0  0  0  0
    7.0849    0.4131    1.0089 C   0  0  0  0  0  0
    8.3669    1.2681    1.0441 C   0  0  0  0  0  0
    9.6033    0.4875    0.5702 C   0  0  0  0  0  0
    9.3814   -0.1096   -0.8287 C   0  0  0  0  0  0
    8.1199   -0.9932   -0.8922 C   0  0  0  0  0  0
    3.2110   -5.9324    0.2298 H   0  0  0  0  0  0
   -0.6903   -2.9725   -0.7761 H   0  0  0  0  0  0
   -0.9885   -5.3875   -0.4614 H   0  0  0  0  0  0
    0.9154   -6.8421    0.0353 H   0  0  0  0  0  0
    4.6160   -3.4375    0.0535 H   0  0  0  0  0  0
    5.8416   -2.1545   -0.3612 H   0  0  0  0  0  0
    6.6602    0.5062   -1.0636 H   0  0  0  0  0  0
    6.2322    1.0434    1.2641 H   0  0  0  0  0  0
    7.1643   -0.3422    1.7926 H   0  0  0  0  0  0
    8.2305    2.1465    0.4113 H   0  0  0  0  0  0
    8.5318    1.6463    2.0537 H   0  0  0  0  0  0
   10.4754    1.1424    0.5614 H   0  0  0  0  0  0
    9.8275   -0.3113    1.2789 H   0  0  0  0  0  0
    9.2938    0.6985   -1.5568 H   0  0  0  0  0  0
   10.2552   -0.6905   -1.1264 H   0  0  0  0  0  0
    8.3123   -1.8896   -0.3001 H   0  0  0  0  0  0
    7.9614   -1.3212   -1.9207 H   0  0  0  0  0  0
    0.7207    2.3287   -0.9930 O   0  0  0  0  0  0
    0.6160    1.6123    0.2261 C   0  0  0  0  0  0
    0.2570    0.1019    0.0710 C   0  0  1  0  0  0
   -1.1010    0.0244   -0.6738 C   0  0  0  0  0  0
    1.2617   -0.5517   -0.7816 N   0  0  0  0  0  0
    0.0548   -0.5391    1.4819 C   0  0  0  0  0  0
    1.2419   -0.4303    2.4604 C   0  0  0  0  0  0
    1.0711    3.2023   -0.8041 H   0  0  0  0  0  0
    1.6503    1.6670    0.5692 H   0  0  0  0  0  0
    0.0399    2.1259    0.9971 H   0  0  0  0  0  0
   -1.8678    0.6070   -0.1615 H   0  0  0  0  0  0
   -1.4800   -0.9926   -0.7444 H   0  0  0  0  0  0
   -1.0365    0.4111   -1.6922 H   0  0  0  0  0  0
    1.7518    0.1774   -1.2811 H   0  0  0  0  0  0
   -0.8087   -0.0787    1.9652 H   0  0  0  0  0  0
   -0.2101   -1.5911    1.3794 H   0  0  0  0  0  0
    1.0119   -0.9361    3.3982 H   0  0  0  0  0  0
    1.4710    0.6074    2.7028 H   0  0  0  0  0  0
    2.1474   -0.8856    2.0629 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
 42 54  1  0  0  0
M  END
> <s_m_entry_id>
7418

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34101.9299593258

> <r_psp_Prime_Solv_GB>
-5182.4817769214

> <r_psp_Prime_Coulomb>
-26468.1342128709

> <r_psp_Prime_vdW>
-4056.31855160436

> <r_psp_Prime_Covalent>
4429.01294049473

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.36399947563

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.391824960758

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.94562973407

> <r_psp_Prime_Bond_SGB>
49984.3168686388

> <r_psp_Prime_Angle_Covalent>
2230.18077832529

> <r_psp_Prime_Angle_SGB>
-21651.5370311647

> <r_psp_Prime_Torsion_Covalent>
1730.88653243537

> <r_psp_Prime_NB14_LJ>
4241.33957175221

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25598.8974687545

> <r_psp_Prime_NB14_SGB>
-15634.6779577647

> <r_psp_Prime_NBShort_LJ>
-7883.01953776065

> <r_psp_Prime_NBShort_Lipo>
-2177.36399947563

> <r_psp_Prime_NBShort_Elec>
-53086.130243117

> <r_psp_Prime_NBShort_SGB>
18030.3120986655

> <r_psp_Prime_NBLong_LJ>
-414.638585595932

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.09856149168

> <r_psp_Prime_NBLong_SGB>
-1158.83050201252

> <r_psp_Prime_Self_SGB>
-34752.0652532837

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
342

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtOSF1bQ0BdKFtDSDNdKShbQ0gyXVtPSF0pW0NIMl1bQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF0zW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTM=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
43.541492

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,300129592-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2005

> <i_i_glide_rotatable_bonds>
8

> <r_i_docking_score>
-8.22923399985658

> <r_i_glide_ligand_efficiency>
-0.329169359994263

> <r_i_glide_ligand_efficiency_sa>
-0.962497046466683

> <r_i_glide_ligand_efficiency_ln>
-1.95057506820876

> <r_i_glide_gscore>
-8.22923399985658

> <r_i_glide_evdw>
-37.3287353515625

> <r_i_glide_ecoul>
-3.431800365448

> <r_i_glide_energy>
-40.7605357170105

> <r_i_glide_einternal>
7.54771709442139

> <r_i_glide_emodel>
-55.1635026552559

> <i_i_glide_confnum>
151

> <i_i_glide_posenum>
340

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
300129592

> <s_rge_R1_s_m_title>
300129592

> <s_rge_R1_s_m_entry_id>
17642

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.851

> <s_rge_R1_s_m_smiles>
[*]NC(C)(CC)CO

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
700

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
851

> <r_rge_R1_r_sd_MW>
103.1628

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
46.25

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.0808

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCC(C)(N)CC

> <i_rge_R1_i_sd_canvasUID>
792

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCC(C)(N)CC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
4656fbff5a8aa5c1237ca5d5af3f2d708b5a36fec523836f70e952df

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-37.3724245960257

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.09359705198221

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.80445390640853

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.294219877576552

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.0168303462005

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
32.7220702457598

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.4943014723444

> <r_psp_Lig_Strain_Energy>
9.86143171627191

> <r_psp_Lig_Strain_Coulomb>
0.94447276099725

> <r_psp_Lig_Strain_Covalent>
6.80465477452173

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0795015387533666

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.363477215836582

> <r_psp_Lig_Strain_vdW>
2.55528293534289

> <r_psp_Ligand_Energy>
30.6935060039772

> <r_psp_Ligand_Coulomb>
-4.12480187587826

> <r_psp_Ligand_Covalent>
31.8019607669081

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.82253679194978

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-8.65206680457212

> <r_psp_Ligand_vdW>
13.4909507094692

> <r_psp_Complex_Energy>
-34101.9299593258

> <r_psp_Complex_Coulomb>
-26468.1342128709

> <r_psp_Complex_Covalent>
4429.01294049473

> <r_psp_Complex_Hbond>
-550.391824960758

> <r_psp_Complex_Lipo>
-2177.36399947563

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5182.4817769214

> <r_psp_Complex_vdW>
-4056.31855160436

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-47.2338563122466

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.0380698130175

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.294219877576325

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.9373288074421

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
33.0855474615983

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.0495844076918

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.49489698384103

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.24234547576154

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.8583845904479

> <r_i_glide_lipo>
-4.67045328927734

> <r_i_glide_hbond>
-0.32

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.82269013389172

> <r_i_glide_erotb>
0.9651162457078

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1531

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   343.468

> <r_qp_dipole>
     5.236

> <r_qp_SASA>
   629.848

> <r_qp_FOSA>
   392.062

> <r_qp_FISA>
    87.337

> <r_qp_PISA>
   150.449

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1144.779

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0239521

> <r_qp_ACxDN^.5/SA>
   0.0115498

> <r_qp_glob>
   0.8402536

> <r_qp_QPpolrz>
    36.602

> <r_qp_QPlogPC16>
    11.213

> <r_qp_QPlogPoct>
    18.547

> <r_qp_QPlogPw>
     9.839

> <r_qp_QPlogPo/w>
     3.376

> <r_qp_QPlogS>
    -3.544

> <r_qp_CIQPlogS>
    -3.783

> <r_qp_QPlogHERG>
    -5.561

> <r_qp_QPPCaco>
   366.934

> <r_qp_QPlogBB>
    -0.285

> <r_qp_QPPMDCK>
   185.183

> <r_qp_QPlogKp>
    -3.990

> <r_qp_IP(eV)>
     7.692

> <r_qp_EA(eV)>
     0.315

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.467

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    92.612

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    80.092

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0100442315513253

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,300129592
                    3D
 Structure written by MMmdl.
 55 57  0  0  1  0            999 V2000
    3.4955    0.7004   -4.6896 C   0  0  0  0  0  0
    3.0648    1.0162   -3.3963 C   0  0  0  0  0  0
    2.4499    0.0632   -2.5363 C   0  0  0  0  0  0
    2.2818   -1.2497   -3.0121 C   0  0  0  0  0  0
    2.7083   -1.5694   -4.2998 C   0  0  0  0  0  0
    3.3001   -0.6120   -5.1185 C   0  0  0  0  0  0
    2.1295    0.7267   -1.2948 C   0  0  0  0  0  0
    2.5617    2.0540   -1.4370 C   0  0  0  0  0  0
    3.1232    2.1913   -2.6891 N   0  0  0  0  0  0
    2.5478    3.1283   -0.4650 C   0  0  0  0  0  0
    2.6109    4.3693   -0.9889 N   0  0  0  0  0  0
    2.4803    2.9041    0.7437 O   0  0  0  0  0  0
    2.5789    5.6195   -0.2272 C   0  0  0  0  0  0
    3.1395    6.8249   -1.0206 C   0  0  0  0  0  0
    3.0933    8.1539   -0.2410 C   0  0  0  0  0  0
    1.6971    8.4427    0.3336 C   0  0  0  0  0  0
    1.2037    7.2788    1.2082 C   0  0  0  0  0  0
    1.2208    5.9333    0.4566 C   0  0  0  0  0  0
    3.9618    1.4323   -5.3329 H   0  0  0  0  0  0
    1.8302   -2.0095   -2.3918 H   0  0  0  0  0  0
    2.5808   -2.5766   -4.6689 H   0  0  0  0  0  0
    3.6201   -0.8944   -6.1111 H   0  0  0  0  0  0
    3.5229    3.0648   -3.0007 H   0  0  0  0  0  0
    2.5709    4.4669   -1.9925 H   0  0  0  0  0  0
    3.2889    5.4907    0.5940 H   0  0  0  0  0  0
    4.1661    6.6266   -1.3327 H   0  0  0  0  0  0
    2.5514    6.9523   -1.9309 H   0  0  0  0  0  0
    3.8190    8.1201    0.5732 H   0  0  0  0  0  0
    3.4048    8.9746   -0.8886 H   0  0  0  0  0  0
    1.7187    9.3636    0.9177 H   0  0  0  0  0  0
    0.9923    8.6140   -0.4817 H   0  0  0  0  0  0
    1.8332    7.2023    2.0963 H   0  0  0  0  0  0
    0.1960    7.4872    1.5697 H   0  0  0  0  0  0
    0.4419    5.9651   -0.3068 H   0  0  0  0  0  0
    0.9479    5.1371    1.1504 H   0  0  0  0  0  0
   -0.2625   -0.0493    2.4183 O   0  0  0  0  0  0
   -0.6391   -0.6606    1.1987 C   0  0  0  0  0  0
   -0.1137    0.1238   -0.0418 C   0  0  1  0  0  0
    1.4520    0.0541   -0.0961 C   0  0  0  0  0  0
   -0.6715   -0.6028   -1.2844 N   0  3  0  0  0  0
   -0.6289    1.6003   -0.0758 C   0  0  0  0  0  0
   -2.1507    1.8190    0.0591 C   0  0  0  0  0  0
   -0.5954   -0.5792    3.1467 H   0  0  0  0  0  0
   -0.2556   -1.6830    1.2084 H   0  0  0  0  0  0
   -1.7268   -0.7517    1.1937 H   0  0  0  0  0  0
    1.7747   -0.9877   -0.0446 H   0  0  0  0  0  0
    1.8458    0.4797    0.8261 H   0  0  0  0  0  0
   -0.3403   -0.1494   -2.1239 H   0  0  0  0  0  0
   -0.1460    2.1586    0.7274 H   0  0  0  0  0  0
   -0.3039    2.0910   -0.9950 H   0  0  0  0  0  0
   -2.3900    2.8811   -0.0031 H   0  0  0  0  0  0
   -2.5253    1.4635    1.0191 H   0  0  0  0  0  0
   -2.7087    1.3151   -0.7299 H   0  0  0  0  0  0
   -1.6812   -0.5807   -1.2778 H   0  0  0  0  0  0
   -0.3639   -1.5647   -1.2918 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 41  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 48  1  0  0  0
 40 54  1  0  0  0
 40 55  1  0  0  0
 41 42  1  0  0  0
 41 49  1  0  0  0
 41 50  1  0  0  0
 42 51  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
M  CHG  1  40   1
M  END
> <s_m_entry_id>
7131

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34105.799696894

> <r_psp_Prime_Solv_GB>
-5293.80879986661

> <r_psp_Prime_Coulomb>
-26372.7233788358

> <r_psp_Prime_vdW>
-4039.17486561451

> <r_psp_Prime_Covalent>
4424.55106594895

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.74989403691

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.641290501526

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
469.41771535596

> <r_psp_Prime_Bond_SGB>
49969.4700436202

> <r_psp_Prime_Angle_Covalent>
2229.78774481762

> <r_psp_Prime_Angle_SGB>
-21648.3139704393

> <r_psp_Prime_Torsion_Covalent>
1725.34560577537

> <r_psp_Prime_NB14_LJ>
4244.52531251975

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25607.0263772663

> <r_psp_Prime_NB14_SGB>
-15626.6775248181

> <r_psp_Prime_NBShort_LJ>
-7868.73498379827

> <r_psp_Prime_NBShort_Lipo>
-2177.74989403691

> <r_psp_Prime_NBShort_Elec>
-53054.6995289533

> <r_psp_Prime_NBShort_SGB>
17986.0123973619

> <r_psp_Prime_NBLong_LJ>
-414.965194335987

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1074.94977285125

> <r_psp_Prime_NBLong_SGB>
-1233.36505841

> <r_psp_Prime_Self_SGB>
-34740.9346871814

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
55

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NAQF0oW05IMl0pKFtDSDJdW09IXSlbQ0gyXVtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0150

> <r_epik_Ionization_Penalty_Charging>
  0.0150

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.0149853005550712

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
38.71705

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,300129592-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2003

> <i_i_glide_rotatable_bonds>
8

> <r_i_docking_score>
-7.67061576519923

> <r_i_glide_ligand_efficiency>
-0.306824630607969

> <r_i_glide_ligand_efficiency_sa>
-0.897160661455696

> <r_i_glide_ligand_efficiency_ln>
-1.81816580615735

> <r_i_glide_gscore>
-7.67061576519923

> <r_i_glide_evdw>
-33.8539581298828

> <r_i_glide_ecoul>
-3.01483011245728

> <r_i_glide_energy>
-36.8687882423401

> <r_i_glide_einternal>
7.92662668228149

> <r_i_glide_emodel>
-41.2999984330535

> <i_i_glide_confnum>
183

> <i_i_glide_posenum>
260

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
300129592

> <s_rge_R1_s_m_title>
300129592

> <s_rge_R1_s_m_entry_id>
17641

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.851

> <s_rge_R1_s_m_smiles>
[*]CC(N)(CC)CO

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
700

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
851

> <r_rge_R1_r_sd_MW>
103.1628

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
46.25

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.0808

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCC(C)(N)CC

> <i_rge_R1_i_sd_canvasUID>
792

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCC(C)(N)CC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
5bdc5c034f610c5985d68dbbdc0137f4e5b95d92bd5f13426192359c

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-42.6310084975048

> <r_psp_MMGBSA_dG_Bind_Coulomb>
70.7027805069665

> <r_psp_MMGBSA_dG_Bind_Covalent>
10.2216409333769

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.543685418344921

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.5472419639923

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-66.0739105491293

> <r_psp_MMGBSA_dG_Bind_vdW>
-31.3905920062944

> <r_psp_Lig_Strain_Energy>
13.5384148042058

> <r_psp_Lig_Strain_Coulomb>
-2.37374260963225

> <r_psp_Lig_Strain_Covalent>
10.22184180149

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.175580708050857

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.524598775573196

> <r_psp_Lig_Strain_vdW>
5.3412975448257

> <r_psp_Ligand_Energy>
32.082352337333

> <r_psp_Ligand_Coulomb>
15.4896546002231

> <r_psp_Ligand_Covalent>
23.9228991941592

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.67801973543835

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-21.1831089548898

> <r_psp_Ligand_vdW>
15.5309272332788

> <r_psp_Complex_Energy>
-34105.799696894

> <r_psp_Complex_Coulomb>
-26372.7233788358

> <r_psp_Complex_Covalent>
4424.55106594895

> <r_psp_Complex_Hbond>
-550.641290501526

> <r_psp_Complex_Lipo>
-2177.74989403691

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5293.80879986661

> <r_psp_Complex_vdW>
-4039.17486561451

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-56.1694233016606

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
73.0765231165606

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.543685418344694

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.3716612559365

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-66.5985093247009

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-36.7318895511248

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.70524033990019

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.55786050985029

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.1048265621415

> <r_i_glide_lipo>
-4.24563295938902

> <r_i_glide_hbond>
-0.32

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.92017043074582

> <r_i_glide_erotb>
0.960110048298352

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2155

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
8

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   343.468

> <r_qp_dipole>
     3.812

> <r_qp_SASA>
   644.729

> <r_qp_FOSA>
   360.967

> <r_qp_FISA>
   118.282

> <r_qp_PISA>
   165.480

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1160.571

> <r_qp_donorHB>
     5.000

> <r_qp_accptHB>
     5.200

> <r_qp_dip^2/V>
   0.0125204

> <r_qp_ACxDN^.5/SA>
   0.0180348

> <r_qp_glob>
   0.8283920

> <r_qp_QPpolrz>
    36.736

> <r_qp_QPlogPC16>
    12.132

> <r_qp_QPlogPoct>
    21.989

> <r_qp_QPlogPw>
    13.881

> <r_qp_QPlogPo/w>
     2.483

> <r_qp_QPlogS>
    -2.985

> <r_qp_CIQPlogS>
    -3.218

> <r_qp_QPlogHERG>
    -5.824

> <r_qp_QPPCaco>
   186.694

> <r_qp_QPlogBB>
    -0.669

> <r_qp_QPPMDCK>
    89.209

> <r_qp_QPlogKp>
    -4.411

> <r_qp_IP(eV)>
     8.215

> <r_qp_EA(eV)>
     0.238

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.114

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    82.132

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    89.583

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0138012849167939

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,300417093
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
   -3.4300    1.7002    0.4738 C   0  0  0  0  0  0
   -2.3541    0.8222    0.3025 C   0  0  0  0  0  0
   -1.0130    1.2680    0.1038 C   0  0  0  0  0  0
   -0.7834    2.6585    0.0852 C   0  0  0  0  0  0
   -1.8516    3.5361    0.2573 C   0  0  0  0  0  0
   -3.1456    3.0640    0.4466 C   0  0  0  0  0  0
   -0.1916    0.0807   -0.0371 C   0  0  0  0  0  0
   -1.0400   -1.0256    0.0931 C   0  0  0  0  0  0
   -2.3208   -0.5510    0.2819 N   0  0  0  0  0  0
   -0.7137   -2.4393    0.0097 C   0  0  0  0  0  0
   -1.7208   -3.2831    0.3168 N   0  0  0  0  0  0
    0.4148   -2.8199   -0.3063 O   0  0  0  0  0  0
   -1.6503   -4.7459    0.2932 C   0  0  0  0  0  0
   -2.7544   -5.4185    1.1451 C   0  0  0  0  0  0
   -2.7087   -6.9590    1.1139 C   0  0  0  0  0  0
   -2.6727   -7.5106   -0.3204 C   0  0  0  0  0  0
   -1.5003   -6.9141   -1.1158 C   0  0  0  0  0  0
   -1.5194   -5.3726   -1.1211 C   0  0  0  0  0  0
   -4.4397    1.3464    0.6220 H   0  0  0  0  0  0
    0.2045    3.0642   -0.0562 H   0  0  0  0  0  0
   -1.6719    4.6012    0.2441 H   0  0  0  0  0  0
   -3.9505    3.7729    0.5763 H   0  0  0  0  0  0
   -3.1088   -1.1728    0.3883 H   0  0  0  0  0  0
   -2.6327   -2.8914    0.4985 H   0  0  0  0  0  0
   -0.7225   -5.0113    0.8069 H   0  0  0  0  0  0
   -2.6926   -5.0786    2.1801 H   0  0  0  0  0  0
   -3.7298   -5.1068    0.7677 H   0  0  0  0  0  0
   -1.8269   -7.3048    1.6558 H   0  0  0  0  0  0
   -3.5691   -7.3663    1.6464 H   0  0  0  0  0  0
   -2.5916   -8.5980   -0.2982 H   0  0  0  0  0  0
   -3.6130   -7.2837   -0.8252 H   0  0  0  0  0  0
   -0.5593   -7.2605   -0.6851 H   0  0  0  0  0  0
   -1.5190   -7.2881   -2.1402 H   0  0  0  0  0  0
   -2.3665   -5.0498   -1.7284 H   0  0  0  0  0  0
   -0.6191   -5.0096   -1.6188 H   0  0  0  0  0  0
    2.5013    1.7480    1.0707 C   0  0  0  0  0  0
    2.1258    1.1581   -0.3008 C   0  0  0  0  0  0
    1.1704    0.0616   -0.2571 N   0  0  0  0  0  0
    3.2450    1.0430   -1.3136 C   0  0  0  0  0  0
    2.1499    2.0616   -1.5170 C   0  0  0  0  0  0
    3.1753    2.6005    0.9780 H   0  0  0  0  0  0
    3.0012    1.0017    1.6887 H   0  0  0  0  0  0
    1.6208    2.0866    1.6165 H   0  0  0  0  0  0
    1.6397   -0.8332   -0.2665 H   0  0  0  0  0  0
    4.2414    1.3972   -1.0473 H   0  0  0  0  0  0
    3.2775    0.1771   -1.9762 H   0  0  0  0  0  0
    1.4228    1.8950   -2.3127 H   0  0  0  0  0  0
    2.3888    3.1175   -1.3880 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 41  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 37 40  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 38 44  1  0  0  0
 39 40  1  0  0  0
 39 45  1  0  0  0
 39 46  1  0  0  0
 40 47  1  0  0  0
 40 48  1  0  0  0
M  END
> <s_m_entry_id>
7716

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34124.4819411041

> <r_psp_Prime_Solv_GB>
-5197.04631467358

> <r_psp_Prime_Coulomb>
-26486.1446312549

> <r_psp_Prime_vdW>
-4054.57503700117

> <r_psp_Prime_Covalent>
4440.32369383247

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.73015007259

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.200478264622

> <r_psp_Prime_Packing>
-57.7011321093439

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.711486544864

> <r_psp_Prime_Bond_SGB>
49967.7892328596

> <r_psp_Prime_Angle_Covalent>
2225.12304250958

> <r_psp_Prime_Angle_SGB>
-21653.2833124932

> <r_psp_Prime_Torsion_Covalent>
1748.48916477802

> <r_psp_Prime_NB14_LJ>
4237.97043620048

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25525.1959409431

> <r_psp_Prime_NB14_SGB>
-15620.7914987579

> <r_psp_Prime_NBShort_LJ>
-7877.47319119043

> <r_psp_Prime_NBShort_Lipo>
-2178.73015007259

> <r_psp_Prime_NBShort_Elec>
-53027.6405204792

> <r_psp_Prime_NBShort_SGB>
18016.7769941903

> <r_psp_Prime_NBLong_LJ>
-415.072282011222

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.2999482812

> <r_psp_Prime_NBLong_SGB>
-1168.93192759591

> <r_psp_Prime_Self_SGB>
-34738.6058028766

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
640

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtOSF1DMyhbQ0gzXSlbQ0gyXVtDSDJdMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
38.557973

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,300417093-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1794

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-6.1137613615824

> <r_i_glide_ligand_efficiency>
-0.265815711373148

> <r_i_glide_ligand_efficiency_sa>
-0.755944523509763

> <r_i_glide_ligand_efficiency_ln>
-1.47836293375368

> <r_i_glide_gscore>
-6.1137613615824

> <r_i_glide_evdw>
-25.3153800964355

> <r_i_glide_ecoul>
0.815829038619995

> <r_i_glide_energy>
-24.4995510578156

> <r_i_glide_einternal>
15.3818035125732

> <r_i_glide_emodel>
-26.1106010761634

> <i_i_glide_confnum>
18

> <i_i_glide_posenum>
372

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
300417093

> <s_rge_R1_s_m_title>
300417093

> <s_rge_R1_s_m_entry_id>
17498

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.788

> <s_rge_R1_s_m_smiles>
[*]NC1(C)CC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
646

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
788

> <r_rge_R1_r_sd_MW>
71.121

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
5

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.02

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.0471

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC1(N)CC1

> <i_rge_R1_i_sd_canvasUID>
729

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC1(N)CC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
6db27ffbd2baa31867d2090b2a1c5eb57d3db5f2d7b1a987ea2a0585

> <i_psp_number_heavy_atoms>
23

> <r_psp_MMGBSA_dG_Bind>
-31.7165879895329

> <r_psp_MMGBSA_dG_Bind_Coulomb>
4.14080574180844

> <r_psp_MMGBSA_dG_Bind_Covalent>
20.2444847820971

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.1028731814406

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.9775194994486

> <r_psp_MMGBSA_dG_Bind_Packing>
-1.85648968213504

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
14.2805432153455

> <r_psp_MMGBSA_dG_Bind_vdW>
-42.4455393656726

> <r_psp_Lig_Strain_Energy>
21.8058059090649

> <r_psp_Lig_Strain_Coulomb>
1.18093459587909

> <r_psp_Lig_Strain_Covalent>
20.2446856502104

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.396455515653153

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.457544574945942

> <r_psp_Lig_Strain_vdW>
1.23418575357447

> <r_psp_Ligand_Energy>
2.48568761926342

> <r_psp_Ligand_Coulomb>
-31.3696230536992

> <r_psp_Ligand_Covalent>
29.6726832289626

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.22799823565956

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-4.77507752633737

> <r_psp_Ligand_vdW>
11.185703205997

> <r_psp_Complex_Energy>
-34124.4819411041

> <r_psp_Complex_Coulomb>
-26486.1446312549

> <r_psp_Complex_Covalent>
4440.32369383247

> <r_psp_Complex_Hbond>
-550.200478264622

> <r_psp_Complex_Lipo>
-2178.73015007259

> <r_psp_Complex_Packing>
-57.7011321093439

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5197.04631467358

> <r_psp_Complex_vdW>
-4054.57503700117

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-53.5223938985437

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
2.95987114588934

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.102873181440373

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.5810639837905

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-1.85648968213509

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
14.7380877902933

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-43.6797251192515

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.37898208650143

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.06847312975214

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-7.66935856598868

> <r_i_glide_lipo>
-4.11917553358917

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.72902769692275

> <r_i_glide_erotb>
0.956094903731807

> <r_i_glide_esite>
-0.0782583857735027

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2455

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   311.426

> <r_qp_dipole>
     3.675

> <r_qp_SASA>
   627.151

> <r_qp_FOSA>
   415.341

> <r_qp_FISA>
    59.287

> <r_qp_PISA>
   152.522

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1087.899

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0124141

> <r_qp_ACxDN^.5/SA>
   0.0056375

> <r_qp_glob>
   0.8156783

> <r_qp_QPpolrz>
    36.272

> <r_qp_QPlogPC16>
    10.241

> <r_qp_QPlogPoct>
    15.757

> <r_qp_QPlogPw>
     7.179

> <r_qp_QPlogPo/w>
     4.067

> <r_qp_QPlogS>
    -4.682

> <r_qp_CIQPlogS>
    -3.661

> <r_qp_QPlogHERG>
    -5.968

> <r_qp_QPPCaco>
   676.982

> <r_qp_QPlogBB>
     0.127

> <r_qp_QPPMDCK>
   359.008

> <r_qp_QPlogKp>
    -3.753

> <r_qp_IP(eV)>
     7.374

> <r_qp_EA(eV)>
     0.159

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.812

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    59.578

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.00114180879266653

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,300419942
                    3D
 Structure written by MMmdl.
 55 58  0  0  1  0            999 V2000
   -3.4489    1.7288   -0.5925 C   0  0  0  0  0  0
   -2.3640    0.8572   -0.4460 C   0  0  0  0  0  0
   -1.0236    1.3150   -0.2847 C   0  0  0  0  0  0
   -0.7983    2.7053   -0.2686 C   0  0  0  0  0  0
   -1.8763    3.5760   -0.4136 C   0  0  0  0  0  0
   -3.1717    3.0949   -0.5731 C   0  0  0  0  0  0
   -0.1909    0.1365   -0.1685 C   0  0  0  0  0  0
   -1.0278   -0.9819   -0.2588 C   0  0  0  0  0  0
   -2.3167   -0.5171   -0.4214 N   0  0  0  0  0  0
   -0.6835   -2.3931   -0.1937 C   0  0  0  0  0  0
   -1.7166   -3.2480   -0.3436 N   0  0  0  0  0  0
    0.4804   -2.7621   -0.0262 O   0  0  0  0  0  0
   -1.6321   -4.7099   -0.3081 C   0  0  0  0  0  0
   -1.2816   -5.3146    1.0785 C   0  0  0  0  0  0
   -1.2528   -6.8560    1.0923 C   0  0  0  0  0  0
   -2.5293   -7.4700    0.4953 C   0  0  0  0  0  0
   -2.7903   -6.9399   -0.9240 C   0  0  0  0  0  0
   -2.8495   -5.4002   -0.9698 C   0  0  0  0  0  0
   -4.4603    1.3693   -0.7151 H   0  0  0  0  0  0
    0.1927    3.1105   -0.1367 H   0  0  0  0  0  0
   -1.7047    4.6427   -0.4004 H   0  0  0  0  0  0
   -3.9836    3.7993   -0.6828 H   0  0  0  0  0  0
   -3.1012   -1.1461   -0.5096 H   0  0  0  0  0  0
   -2.6498   -2.8673   -0.3930 H   0  0  0  0  0  0
   -0.7924   -4.9783   -0.9548 H   0  0  0  0  0  0
   -0.3183   -4.9404    1.4274 H   0  0  0  0  0  0
   -2.0284   -4.9866    1.8033 H   0  0  0  0  0  0
   -0.3869   -7.2045    0.5271 H   0  0  0  0  0  0
   -1.1112   -7.2144    2.1128 H   0  0  0  0  0  0
   -2.4452   -8.5573    0.4769 H   0  0  0  0  0  0
   -3.3819   -7.2404    1.1364 H   0  0  0  0  0  0
   -2.0015   -7.2905   -1.5916 H   0  0  0  0  0  0
   -3.7210   -7.3579   -1.3104 H   0  0  0  0  0  0
   -3.7569   -5.0872   -0.4506 H   0  0  0  0  0  0
   -2.9502   -5.0749   -2.0065 H   0  0  0  0  0  0
    0.9790    1.1031    2.4149 C   0  0  0  0  0  0
    1.9197    0.5326    1.3271 C   0  0  0  0  0  0
    2.8012   -0.5738    1.9432 C   0  0  0  0  0  0
    2.7262    1.6102    0.5701 C   0  0  0  0  0  0
    2.1614    1.0776   -0.7579 C   0  0  1  0  0  0
    3.1887    0.4416   -1.7067 C   0  0  0  0  0  0
    1.2870    0.0735    0.0007 N   0  3  2  0  0  0
    1.5450    1.4536    3.2786 H   0  0  0  0  0  0
    0.2784    0.3452    2.7680 H   0  0  0  0  0  0
    0.3957    1.9509    2.0613 H   0  0  0  0  0  0
    3.3918   -0.1936    2.7777 H   0  0  0  0  0  0
    3.4995   -0.9909    1.2165 H   0  0  0  0  0  0
    2.1930   -1.3987    2.3171 H   0  0  0  0  0  0
    2.4334    2.6385    0.7878 H   0  0  0  0  0  0
    3.8100    1.5375    0.6756 H   0  0  0  0  0  0
    1.5313    1.7671   -1.3185 H   0  0  0  0  0  0
    3.8556    1.1980   -2.1213 H   0  0  0  0  0  0
    2.6930   -0.0555   -2.5413 H   0  0  0  0  0  0
    3.8052   -0.3010   -1.1987 H   0  0  0  0  0  0
    1.5884   -0.8679   -0.2098 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 38 46  1  0  0  0
 38 47  1  0  0  0
 38 48  1  0  0  0
 39 40  1  0  0  0
 39 49  1  0  0  0
 39 50  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 51  1  0  0  0
 41 52  1  0  0  0
 41 53  1  0  0  0
 41 54  1  0  0  0
 42 55  1  0  0  0
M  CHG  1  42   1
M  END
> <s_m_entry_id>
8056

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34113.4717095925

> <r_psp_Prime_Solv_GB>
-5337.31420182146

> <r_psp_Prime_Coulomb>
-26364.4755964204

> <r_psp_Prime_vdW>
-4019.89223596755

> <r_psp_Prime_Covalent>
4440.79959580076

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2183.30076408128

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-551.118760484247

> <r_psp_Prime_Packing>
-57.761855057952

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.0390478398

> <r_psp_Prime_Bond_SGB>
49959.0226318189

> <r_psp_Prime_Angle_Covalent>
2239.44358924977

> <r_psp_Prime_Angle_SGB>
-21650.785479218

> <r_psp_Prime_Torsion_Covalent>
1733.31695871119

> <r_psp_Prime_NB14_LJ>
4240.40602291531

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25561.7463496922

> <r_psp_Prime_NB14_SGB>
-15621.2081966145

> <r_psp_Prime_NBShort_LJ>
-7845.17541068315

> <r_psp_Prime_NBShort_Lipo>
-2183.30076408128

> <r_psp_Prime_NBShort_Elec>
-53018.3969551367

> <r_psp_Prime_NBShort_SGB>
17966.4392219224

> <r_psp_Prime_NBLong_LJ>
-415.122848199713

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1092.1750090241

> <r_psp_Prime_NBLong_SGB>
-1260.63164614225

> <r_psp_Prime_Self_SGB>
-34730.150733588

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
980

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4zW0NASF0oW0NIM10pW0NIMl1DMyhbQ0gzXSlbQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_epik_Ionization_Penalty>
  0.0050

> <r_epik_Ionization_Penalty_Charging>
  0.0050

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.1551

> <r_epik_Charging_Adjusted_Penalty>
0.160146396705255

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
40.314164

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,300419942-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
871

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-6.57596331453545

> <r_i_glide_ligand_efficiency>
-0.263038532581418

> <r_i_glide_ligand_efficiency_sa>
-0.769129334276305

> <r_i_glide_ligand_efficiency_ln>
-1.55870037126321

> <r_i_glide_gscore>
-6.73106331453545

> <r_i_glide_evdw>
-9.97747135162354

> <r_i_glide_ecoul>
-4.15456676483154

> <r_i_glide_energy>
-14.1320381164551

> <r_i_glide_einternal>
8.68222236633301

> <r_i_glide_emodel>
-18.1923634411048

> <i_i_glide_confnum>
30

> <i_i_glide_posenum>
179

> <r_i_glide_eff_state_penalty>
0.1551

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
300419942

> <s_rge_R1_s_m_title>
300419942

> <s_rge_R1_s_m_entry_id>
16632

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.355

> <s_rge_R1_s_m_smiles>
[*]N1[C@@H](C)CC1(C)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
263

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
355

> <r_rge_R1_r_sd_MW>
99.1741

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
12.03

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.6252

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC1(C)C[C@H](C)N1

> <i_rge_R1_i_sd_canvasUID>
300

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC1(C)C[C@H](C)N1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
e2a09dd6ab168f5bac7f128173bc48ab4c662bc54058031bfc165d5c

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-28.4593507703976

> <r_psp_MMGBSA_dG_Bind_Coulomb>
102.376101047106

> <r_psp_MMGBSA_dG_Bind_Covalent>
17.3471529300978

> <r_psp_MMGBSA_dG_Bind_Hbond>
-1.02115540106593

> <r_psp_MMGBSA_dG_Bind_Lipo>
-29.2689128784864

> <r_psp_MMGBSA_dG_Bind_Packing>
-1.91721263074312

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-109.701580142458

> <r_psp_MMGBSA_dG_Bind_vdW>
-6.27374369475456

> <r_psp_Lig_Strain_Energy>
27.094225515135

> <r_psp_Lig_Strain_Coulomb>
1.60486927234586

> <r_psp_Lig_Strain_Covalent>
17.3473537982115

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.296773104317759

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.324448229282808

> <r_psp_Lig_Strain_vdW>
8.16967756954272

> <r_psp_Ligand_Energy>
10.2386819117078

> <r_psp_Ligand_Coulomb>
-7.93588352451946

> <r_psp_Ligand_Covalent>
33.0459170492531

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-3.5072188653119

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-21.0608413164088

> <r_psp_Ligand_vdW>
9.69670856869481

> <r_psp_Complex_Energy>
-34113.4717095925

> <r_psp_Complex_Coulomb>
-26364.4755964204

> <r_psp_Complex_Covalent>
4440.79959580076

> <r_psp_Complex_Hbond>
-551.118760484247

> <r_psp_Complex_Lipo>
-2183.30076408128

> <r_psp_Complex_Packing>
-57.761855057952

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5337.31420182146

> <r_psp_Complex_vdW>
-4019.89223596755

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-55.5535762854779

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
100.771231774721

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-1.0211554010657

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-29.5656859827996

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-1.91721263074317

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-109.377131913174

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-14.4434212643018

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.1383740308159

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.70756104622386

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-6.7457189905054

> <r_i_glide_lipo>
-3.86837508898703

> <r_i_glide_hbond>
-0.0755334103742995

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.21853191727527

> <r_i_glide_erotb>
0.653435684407055

> <r_i_glide_esite>
-0.1

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2430

> <s_rge_R1_s_st_Chirality_1>
5_S_7_4_6_16

> <i_qp_#stars>
2

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   339.480

> <r_qp_dipole>
     5.717

> <r_qp_SASA>
   650.241

> <r_qp_FOSA>
   460.485

> <r_qp_FISA>
    42.494

> <r_qp_PISA>
   147.262

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1174.774

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0278201

> <r_qp_ACxDN^.5/SA>
   0.0054373

> <r_qp_glob>
   0.8280577

> <r_qp_QPpolrz>
    40.983

> <r_qp_QPlogPC16>
    10.921

> <r_qp_QPlogPoct>
    17.665

> <r_qp_QPlogPw>
     7.525

> <r_qp_QPlogPo/w>
     5.262

> <r_qp_QPlogS>
    -6.645

> <r_qp_CIQPlogS>
    -5.282

> <r_qp_QPlogHERG>
    -5.016

> <r_qp_QPPCaco>
  3916.820

> <r_qp_QPlogBB>
     0.030

> <r_qp_QPPMDCK>
  2163.919

> <r_qp_QPlogKp>
    -1.592

> <r_qp_IP(eV)>
     8.365

> <r_qp_EA(eV)>
     0.431

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     1.141

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    52.918

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00196773844458265

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,300419942
                    3D
 Structure written by MMmdl.
 55 58  0  0  1  0            999 V2000
   -3.3302    1.7150   -0.0919 C   0  0  0  0  0  0
   -2.2661    0.8073   -0.0470 C   0  0  0  0  0  0
   -0.9079    1.2208    0.0491 C   0  0  0  0  0  0
   -0.6331    2.5989    0.1015 C   0  0  0  0  0  0
   -1.6894    3.5069    0.0576 C   0  0  0  0  0  0
   -3.0078    3.0709   -0.0368 C   0  0  0  0  0  0
   -0.0870    0.0357    0.0718 C   0  0  0  0  0  0
   -0.9615   -1.0577   -0.0022 C   0  0  0  0  0  0
   -2.2488   -0.5657   -0.0806 N   0  0  0  0  0  0
   -0.6435   -2.4746   -0.0347 C   0  0  0  0  0  0
   -1.7057   -3.3060   -0.0033 N   0  0  0  0  0  0
    0.5211   -2.8712   -0.0980 O   0  0  0  0  0  0
   -1.6471   -4.7694   -0.0064 C   0  0  0  0  0  0
   -1.0812   -5.4037    1.2927 C   0  0  0  0  0  0
   -1.0820   -6.9449    1.2799 C   0  0  0  0  0  0
   -2.4541   -7.5239    0.8995 C   0  0  0  0  0  0
   -2.9387   -6.9667   -0.4487 C   0  0  0  0  0  0
   -2.9719   -5.4256   -0.4651 C   0  0  0  0  0  0
   -4.3580    1.3906   -0.1635 H   0  0  0  0  0  0
    0.3823    2.9588    0.1774 H   0  0  0  0  0  0
   -1.4824    4.5664    0.0990 H   0  0  0  0  0  0
   -3.8020    3.8028   -0.0668 H   0  0  0  0  0  0
   -3.0494   -1.1767   -0.1519 H   0  0  0  0  0  0
   -2.6222   -2.9059    0.1306 H   0  0  0  0  0  0
   -0.9336   -5.0426   -0.7885 H   0  0  0  0  0  0
   -0.0656   -5.0524    1.4794 H   0  0  0  0  0  0
   -1.6880   -5.0752    2.1380 H   0  0  0  0  0  0
   -0.3314   -7.2993    0.5714 H   0  0  0  0  0  0
   -0.7772   -7.3232    2.2565 H   0  0  0  0  0  0
   -2.3993   -8.6123    0.8544 H   0  0  0  0  0  0
   -3.1811   -7.2865    1.6779 H   0  0  0  0  0  0
   -2.2813   -7.3219   -1.2440 H   0  0  0  0  0  0
   -3.9296   -7.3607   -0.6781 H   0  0  0  0  0  0
   -3.7745   -5.1032    0.2005 H   0  0  0  0  0  0
   -3.2352   -5.0831   -1.4671 H   0  0  0  0  0  0
    4.2255    2.3778   -1.8776 C   0  0  0  0  0  0
    3.5473    1.0599   -2.2989 C   0  0  0  0  0  0
    4.0575    0.5981   -3.6787 C   0  0  0  0  0  0
    2.0098    1.0793   -2.1755 C   0  0  0  0  0  0
    2.0958   -0.1248   -1.2225 C   0  0  2  0  0  0
    1.4313    0.0386    0.1585 C   0  0  0  0  0  0
    3.6188   -0.0294   -1.2292 N   0  3  0  0  0  0
    4.0140    3.1748   -2.5916 H   0  0  0  0  0  0
    5.3091    2.2671   -1.8190 H   0  0  0  0  0  0
    3.8790    2.7176   -0.9002 H   0  0  0  0  0  0
    3.8441    1.3434   -4.4459 H   0  0  0  0  0  0
    3.5879   -0.3351   -3.9941 H   0  0  0  0  0  0
    5.1358    0.4341   -3.6700 H   0  0  0  0  0  0
    1.6035    1.9867   -1.7259 H   0  0  0  0  0  0
    1.4610    0.8839   -3.0981 H   0  0  0  0  0  0
    1.8360   -1.0871   -1.6673 H   0  0  0  0  0  0
    1.7840    0.9535    0.6372 H   0  0  0  0  0  0
    1.7724   -0.7638    0.8136 H   0  0  0  0  0  0
    4.0668   -0.8748   -1.5528 H   0  0  0  0  0  0
    3.9938    0.3056   -0.3532 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 38 46  1  0  0  0
 38 47  1  0  0  0
 38 48  1  0  0  0
 39 40  1  0  0  0
 39 49  1  0  0  0
 39 50  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 51  1  0  0  0
 41 52  1  0  0  0
 41 53  1  0  0  0
 42 54  1  0  0  0
 42 55  1  0  0  0
M  CHG  1  42   1
M  END
> <s_m_entry_id>
8011

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34129.4735185324

> <r_psp_Prime_Solv_GB>
-5313.48686050199

> <r_psp_Prime_Coulomb>
-26377.5266344209

> <r_psp_Prime_vdW>
-4045.01819104092

> <r_psp_Prime_Covalent>
4432.9263763434

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2180.01806984126

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.097605083181

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.546968174094

> <r_psp_Prime_Bond_SGB>
49964.1835885201

> <r_psp_Prime_Angle_Covalent>
2234.23573502594

> <r_psp_Prime_Angle_SGB>
-21653.498257176

> <r_psp_Prime_Torsion_Covalent>
1730.14367314336

> <r_psp_Prime_NB14_LJ>
4238.82050494728

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25540.8950767134

> <r_psp_Prime_NB14_SGB>
-15614.2803089782

> <r_psp_Prime_NBShort_LJ>
-7868.19146876052

> <r_psp_Prime_NBShort_Lipo>
-2180.01806984126

> <r_psp_Prime_NBShort_Elec>
-53003.342445191

> <r_psp_Prime_NBShort_SGB>
17975.098337075

> <r_psp_Prime_NBLong_LJ>
-415.647227227685

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1084.92073405663

> <r_psp_Prime_NBLong_SGB>
-1250.49165540043

> <r_psp_Prime_Self_SGB>
-34734.4985645424

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
935

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NASF0oW05IXTMpW0NIMl1DMyhbQ0gzXSlbQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0001

> <r_epik_Ionization_Penalty_Charging>
  0.0001

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.000146956383840402

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
39.60341

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,300419942-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
866

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-6.95565034052312

> <r_i_glide_ligand_efficiency>
-0.278226013620925

> <r_i_glide_ligand_efficiency_sa>
-0.813537798186946

> <r_i_glide_ligand_efficiency_ln>
-1.64869757472429

> <r_i_glide_gscore>
-6.95565034052312

> <r_i_glide_evdw>
-34.3808288574219

> <r_i_glide_ecoul>
-1.15165519714355

> <r_i_glide_energy>
-35.5324840545654

> <r_i_glide_einternal>
7.9166054725647

> <r_i_glide_emodel>
-36.1293567608827

> <i_i_glide_confnum>
61

> <i_i_glide_posenum>
133

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
300419942

> <s_rge_R1_s_m_title>
300419942

> <s_rge_R1_s_m_entry_id>
16631

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.355

> <s_rge_R1_s_m_smiles>
[*]C[C@H](N1)CC1(C)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
263

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
355

> <r_rge_R1_r_sd_MW>
99.1741

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
12.03

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.6252

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC1(C)C[C@H](C)N1

> <i_rge_R1_i_sd_canvasUID>
300

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC1(C)C[C@H](C)N1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
588ff624ae0c7f830a93cd86592c11c4ff73536829c5fa4e9759b1ec

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-45.5496087596912

> <r_psp_MMGBSA_dG_Bind_Coulomb>
86.3257023894876

> <r_psp_MMGBSA_dG_Bind_Covalent>
13.3675668104652

> <r_psp_MMGBSA_dG_Bind_Hbond>
-2.27373675443232e-013

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.2824086687456

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-87.8628692436123

> <r_psp_MMGBSA_dG_Bind_vdW>
-31.0976000471842

> <r_psp_Lig_Strain_Energy>
18.6304091188441

> <r_psp_Lig_Strain_Coulomb>
0.536783613853243

> <r_psp_Lig_Strain_Covalent>
13.367767678578

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.830119048238132

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.715648945646322

> <r_psp_Lig_Strain_vdW>
4.61138772382097

> <r_psp_Ligand_Energy>
11.3271309610465

> <r_psp_Ligand_Coulomb>
-4.93652286740552

> <r_psp_Ligand_Covalent>
29.152283711521

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-3.21102883503271

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-19.0722108957886

> <r_psp_Ligand_vdW>
9.3946098477523

> <r_psp_Complex_Energy>
-34129.4735185324

> <r_psp_Complex_Coulomb>
-26377.5266344209

> <r_psp_Complex_Covalent>
4432.9263763434

> <r_psp_Complex_Hbond>
-550.097605083181

> <r_psp_Complex_Lipo>
-2180.01806984126

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5313.48686050199

> <r_psp_Complex_vdW>
-4045.01819104092

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-64.1800178784833

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
85.7889187755936

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-27.1125277169785

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-87.1472202979649

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-35.7089877710096

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.82198435038765

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.73297652558147

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.7966222876717

> <r_i_glide_lipo>
-3.7287975786349

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.15185764495441

> <r_i_glide_erotb>
0.816794605508819

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2398

> <s_rge_R1_s_st_Chirality_1>
5_S_7_4_6_16

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   339.480

> <r_qp_dipole>
     6.705

> <r_qp_SASA>
   673.948

> <r_qp_FOSA>
   439.167

> <r_qp_FISA>
    69.037

> <r_qp_PISA>
   165.744

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1191.888

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0377204

> <r_qp_ACxDN^.5/SA>
   0.0064250

> <r_qp_glob>
   0.8066692

> <r_qp_QPpolrz>
    40.560

> <r_qp_QPlogPC16>
    11.638

> <r_qp_QPlogPoct>
    19.121

> <r_qp_QPlogPw>
     8.912

> <r_qp_QPlogPo/w>
     4.955

> <r_qp_QPlogS>
    -6.466

> <r_qp_CIQPlogS>
    -5.133

> <r_qp_QPlogHERG>
    -5.451

> <r_qp_QPPCaco>
  2193.913

> <r_qp_QPlogBB>
    -0.385

> <r_qp_QPPMDCK>
  1156.559

> <r_qp_QPlogKp>
    -1.824

> <r_qp_IP(eV)>
     8.449

> <r_qp_EA(eV)>
     0.485

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.964

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    63.233

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00174221054233795

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,300432995
                    3D
 Structure written by MMmdl.
 56 58  0  0  1  0            999 V2000
    2.6304    2.6248    4.5464 C   0  0  0  0  0  0
    2.7158    1.9267    3.3371 C   0  0  0  0  0  0
    1.5722    1.4963    2.5917 C   0  0  0  0  0  0
    0.3083    1.8111    3.1369 C   0  0  0  0  0  0
    0.2173    2.5062    4.3409 C   0  0  0  0  0  0
    1.3558    2.9036    5.0291 C   0  0  0  0  0  0
    2.0817    0.8122    1.4068 C   0  0  0  0  0  0
    3.4827    0.8575    1.4852 C   0  0  0  0  0  0
    3.8239    1.5239    2.6395 N   0  0  0  0  0  0
    4.4718    0.3223    0.5583 C   0  0  0  0  0  0
    5.7587    0.5255    0.9101 N   0  0  0  0  0  0
    4.1367   -0.2706   -0.4688 O   0  0  0  0  0  0
    6.9437    0.0950    0.1645 C   0  0  0  0  0  0
    7.7987    1.2850   -0.3371 C   0  0  0  0  0  0
    9.0954    0.8570   -1.0529 C   0  0  0  0  0  0
    9.9292   -0.1206   -0.2089 C   0  0  0  0  0  0
    9.0954   -1.3403    0.2158 C   0  0  0  0  0  0
    7.7987   -0.9345    0.9442 C   0  0  0  0  0  0
    3.5102    2.9382    5.0891 H   0  0  0  0  0  0
   -0.6119    1.5368    2.6618 H   0  0  0  0  0  0
   -0.7556    2.7409    4.7474 H   0  0  0  0  0  0
    1.2495    3.4411    5.9601 H   0  0  0  0  0  0
    4.7867    1.6756    2.9022 H   0  0  0  0  0  0
    5.9429    1.0214    1.7691 H   0  0  0  0  0  0
    6.6247   -0.4276   -0.7407 H   0  0  0  0  0  0
    7.2086    1.9115   -1.0076 H   0  0  0  0  0  0
    8.0732    1.9106    0.5140 H   0  0  0  0  0  0
    8.8430    0.3881   -2.0052 H   0  0  0  0  0  0
    9.6913    1.7370   -1.2976 H   0  0  0  0  0  0
   10.8042   -0.4462   -0.7729 H   0  0  0  0  0  0
   10.3093    0.3909    0.6771 H   0  0  0  0  0  0
    8.8429   -1.9307   -0.6665 H   0  0  0  0  0  0
    9.6913   -1.9923    0.8555 H   0  0  0  0  0  0
    8.0732   -0.5102    1.9117 H   0  0  0  0  0  0
    7.2086   -1.8284    1.1516 H   0  0  0  0  0  0
   -0.7585    1.3344   -0.2328 C   0  0  0  0  0  0
   -0.0131   -0.0109   -0.0189 C   0  0  0  0  0  0
   -0.7585   -0.8688    1.0393 C   0  0  0  0  0  0
    1.3816    0.2144    0.3714 N   0  0  0  0  0  0
   -0.0221   -0.8009   -1.3872 C   0  0  0  0  0  0
    0.6120   -0.0337   -2.5758 C   0  0  0  0  0  0
    0.6121   -2.2139   -1.3171 C   0  0  0  0  0  0
   -1.7362    1.1768   -0.6899 H   0  0  0  0  0  0
   -0.2016    2.0107   -0.8816 H   0  0  0  0  0  0
   -0.9365    1.8883    0.6811 H   0  0  0  0  0  0
   -1.7362   -1.1859    0.6741 H   0  0  0  0  0  0
   -0.9365   -0.3543    1.9759 H   0  0  0  0  0  0
   -0.2015   -1.7688    1.3005 H   0  0  0  0  0  0
    1.9634   -0.1988   -0.3443 H   0  0  0  0  0  0
   -1.0668   -0.9596   -1.6621 H   0  0  0  0  0  0
    1.6582    0.2110   -2.3879 H   0  0  0  0  0  0
    0.0864    0.8946   -2.7958 H   0  0  0  0  0  0
    0.5768   -0.6257   -3.4912 H   0  0  0  0  0  0
    1.6582   -2.1735   -1.0112 H   0  0  0  0  0  0
    0.5768   -2.7107   -2.2875 H   0  0  0  0  0  0
    0.0864   -2.8685   -0.6231 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 38 46  1  0  0  0
 38 47  1  0  0  0
 38 48  1  0  0  0
 39 49  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 50  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
 41 53  1  0  0  0
 42 54  1  0  0  0
 42 55  1  0  0  0
 42 56  1  0  0  0
M  END
> <s_m_entry_id>
8006

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34098.9001312399

> <r_psp_Prime_Solv_GB>
-5200.23239152346

> <r_psp_Prime_Coulomb>
-26489.0586226893

> <r_psp_Prime_vdW>
-4029.33351360071

> <r_psp_Prime_Covalent>
4450.53478107196

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2183.32293744766

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.139774250035

> <r_psp_Prime_Packing>
-56.9397812403561

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.851728974652

> <r_psp_Prime_Bond_SGB>
49962.9613377905

> <r_psp_Prime_Angle_Covalent>
2230.92205306657

> <r_psp_Prime_Angle_SGB>
-21654.3165789071

> <r_psp_Prime_Torsion_Covalent>
1751.76099903074

> <r_psp_Prime_NB14_LJ>
4242.76728482983

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25541.7420189641

> <r_psp_Prime_NB14_SGB>
-15617.339471171

> <r_psp_Prime_NBShort_LJ>
-7857.00142439973

> <r_psp_Prime_NBShort_Lipo>
-2183.32293744766

> <r_psp_Prime_NBShort_Elec>
-53047.4237541326

> <r_psp_Prime_NBShort_SGB>
18014.6764706555

> <r_psp_Prime_NBLong_LJ>
-415.099374030808

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.62311247919

> <r_psp_Prime_NBLong_SGB>
-1171.90389150828

> <r_psp_Prime_Self_SGB>
-34734.310258383

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
930

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtOSF1DKFtDSDNdKShbQ0gzXSlbQ0hdKFtDSDNdKVtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
43.813021

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,300432995-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2011

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-5.75820065206701

> <r_i_glide_ligand_efficiency>
-0.23032802608268

> <r_i_glide_ligand_efficiency_sa>
-0.673483233150693

> <r_i_glide_ligand_efficiency_ln>
-1.36486611388874

> <r_i_glide_gscore>
-5.75820065206701

> <r_i_glide_evdw>
-22.344612121582

> <r_i_glide_ecoul>
0.746850848197937

> <r_i_glide_energy>
-21.5977612733841

> <r_i_glide_einternal>
14.9474096298218

> <r_i_glide_emodel>
-25.2785748151839

> <i_i_glide_confnum>
48

> <i_i_glide_posenum>
156

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
300432995

> <s_rge_R1_s_m_title>
300432995

> <s_rge_R1_s_m_entry_id>
17645

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.852

> <s_rge_R1_s_m_smiles>
[*]NC(C)(C)C(C)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
701

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
852

> <r_rge_R1_r_sd_MW>
101.19

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.02

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.1267

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(C)(N)C(C)C

> <i_rge_R1_i_sd_canvasUID>
793

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(C)(N)C(C)C

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
89549d278583ff21b44839b652eab155ac9dbaed86f95644bd0ddc39

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-1.06174866294896

> <r_psp_MMGBSA_dG_Bind_Coulomb>
8.63232506978238

> <r_psp_MMGBSA_dG_Bind_Covalent>
28.415314123411

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0421691668536823

> <r_psp_MMGBSA_dG_Bind_Lipo>
-28.858920012236

> <r_psp_MMGBSA_dG_Bind_Packing>
-1.09513881314724

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
10.9374479297785

> <r_psp_MMGBSA_dG_Bind_vdW>
-19.0506077935966

> <r_psp_Lig_Strain_Energy>
42.3121775545223

> <r_psp_Lig_Strain_Coulomb>
4.80595870302738

> <r_psp_Lig_Strain_Covalent>
28.4155149915271

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.908248907841583

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.86758281149649

> <r_psp_Lig_Strain_vdW>
9.05003776362271

> <r_psp_Ligand_Energy>
-2.58734184316435

> <r_psp_Ligand_Coulomb>
-38.7751338160855

> <r_psp_Ligand_Covalent>
31.7129411271414

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-3.93938509794485

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-4.61805909064744

> <r_psp_Ligand_vdW>
13.032295034372

> <r_psp_Complex_Energy>
-34098.9001312399

> <r_psp_Complex_Coulomb>
-26489.0586226893

> <r_psp_Complex_Covalent>
4450.53478107196

> <r_psp_Complex_Hbond>
-550.139774250035

> <r_psp_Complex_Lipo>
-2183.32293744766

> <r_psp_Complex_Packing>
-56.9397812403561

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5200.23239152346

> <r_psp_Complex_vdW>
-4029.33351360071

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-43.3739262174204

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
3.82636636671668

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868114916375

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.042169166853455

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-29.7671689200729

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-1.09513881314729

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
11.8050307412759

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-28.1006455572237

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-0.0424699465179583

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-0.0637049197769375

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-0.251666251158773

> <r_i_glide_lipo>
-3.68823054683528

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.78840844968371

> <r_i_glide_erotb>
0.812524490950244

> <r_i_glide_esite>
-0.0888831676488542

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2464

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   341.495

> <r_qp_dipole>
     3.612

> <r_qp_SASA>
   676.177

> <r_qp_FOSA>
   473.291

> <r_qp_FISA>
    42.252

> <r_qp_PISA>
   160.634

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1202.329

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0108532

> <r_qp_ACxDN^.5/SA>
   0.0052287

> <r_qp_glob>
   0.8086990

> <r_qp_QPpolrz>
    40.287

> <r_qp_QPlogPC16>
    11.284

> <r_qp_QPlogPoct>
    17.040

> <r_qp_QPlogPw>
     7.015

> <r_qp_QPlogPo/w>
     4.922

> <r_qp_QPlogS>
    -5.408

> <r_qp_CIQPlogS>
    -4.470

> <r_qp_QPlogHERG>
    -6.120

> <r_qp_QPPCaco>
   982.024

> <r_qp_QPlogBB>
     0.230

> <r_qp_QPPMDCK>
   536.679

> <r_qp_QPlogKp>
    -3.315

> <r_qp_IP(eV)>
     7.306

> <r_qp_EA(eV)>
     0.139

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     1.084

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    55.170

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000646810421165142

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,300432995
                    3D
 Structure written by MMmdl.
 57 59  0  0  1  0            999 V2000
    6.9797    2.3226   -0.5763 C   0  0  0  0  0  0
    5.8924    1.5254   -0.9509 C   0  0  0  0  0  0
    4.5431    1.8980   -0.6947 C   0  0  0  0  0  0
    4.3014    3.1194   -0.0413 C   0  0  0  0  0  0
    5.3809    3.9175    0.3326 C   0  0  0  0  0  0
    6.6900    3.5245    0.0692 C   0  0  0  0  0  0
    3.6925    0.8496   -1.2015 C   0  0  0  0  0  0
    4.5395   -0.1078   -1.7754 C   0  0  0  0  0  0
    5.8416    0.3103   -1.5896 N   0  0  0  0  0  0
    4.1895   -1.3694   -2.4012 C   0  0  0  0  0  0
    5.1808   -1.9547   -3.1045 N   0  0  0  0  0  0
    3.0558   -1.8423   -2.3071 O   0  0  0  0  0  0
    5.0818   -3.2216   -3.8328 C   0  0  0  0  0  0
    6.1703   -3.3794   -4.9220 C   0  0  0  0  0  0
    6.0902   -4.7144   -5.6888 C   0  0  0  0  0  0
    6.0389   -5.9262   -4.7441 C   0  0  0  0  0  0
    4.8818   -5.8008   -3.7399 C   0  0  0  0  0  0
    4.9399   -4.4840   -2.9406 C   0  0  0  0  0  0
    8.0003    2.0295   -0.7745 H   0  0  0  0  0  0
    3.2931    3.4407    0.1740 H   0  0  0  0  0  0
    5.2000    4.8561    0.8361 H   0  0  0  0  0  0
    7.5027    4.1679    0.3734 H   0  0  0  0  0  0
    6.6283   -0.2385   -1.9045 H   0  0  0  0  0  0
    6.1008   -1.5420   -3.0690 H   0  0  0  0  0  0
    4.1480   -3.1695   -4.3993 H   0  0  0  0  0  0
    6.1150   -2.5531   -5.6326 H   0  0  0  0  0  0
    7.1526   -3.3245   -4.4497 H   0  0  0  0  0  0
    5.2021   -4.7132   -6.3226 H   0  0  0  0  0  0
    6.9423   -4.8056   -6.3637 H   0  0  0  0  0  0
    5.9300   -6.8443   -5.3229 H   0  0  0  0  0  0
    6.9842   -6.0138   -4.2062 H   0  0  0  0  0  0
    3.9324   -5.8550   -4.2753 H   0  0  0  0  0  0
    4.8907   -6.6502   -3.0557 H   0  0  0  0  0  0
    5.7967   -4.5367   -2.2667 H   0  0  0  0  0  0
    4.0506   -4.4114   -2.3131 H   0  0  0  0  0  0
   -0.2905   -1.1137   -1.2415 C   0  0  0  0  0  0
    0.0673   -0.2863    0.0206 C   0  0  0  0  0  0
   -0.4416   -1.0579    1.2659 C   0  0  0  0  0  0
   -0.7447    1.0227   -0.0537 N   0  3  0  0  0  0
    1.6084    0.0458    0.1029 C   0  0  1  0  0  0
    2.1715    0.8428   -1.1165 C   0  0  0  0  0  0
    2.0425    0.7124    1.4364 C   0  0  0  0  0  0
    0.2998   -2.0301   -1.2842 H   0  0  0  0  0  0
   -0.1175   -0.5798   -2.1760 H   0  0  0  0  0  0
   -1.3397   -1.4157   -1.2507 H   0  0  0  0  0  0
    0.1356   -1.9709    1.4193 H   0  0  0  0  0  0
   -1.4859   -1.3596    1.1646 H   0  0  0  0  0  0
   -0.3755   -0.4771    2.1869 H   0  0  0  0  0  0
   -0.5695    1.5860    0.7659 H   0  0  0  0  0  0
    2.1107   -0.9235    0.0906 H   0  0  0  0  0  0
    1.7955    1.8662   -1.0921 H   0  0  0  0  0  0
    1.7804    0.4430   -2.0492 H   0  0  0  0  0  0
    1.5989    1.7007    1.5593 H   0  0  0  0  0  0
    3.1242    0.8325    1.4915 H   0  0  0  0  0  0
    1.7724    0.1132    2.3047 H   0  0  0  0  0  0
   -1.7322    0.8178   -0.1052 H   0  0  0  0  0  0
   -0.4771    1.5485   -0.8735 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 38 46  1  0  0  0
 38 47  1  0  0  0
 38 48  1  0  0  0
 39 49  1  0  0  0
 39 56  1  0  0  0
 39 57  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 50  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
 42 53  1  0  0  0
 42 54  1  0  0  0
 42 55  1  0  0  0
M  CHG  1  39   1
M  END
> <s_m_entry_id>
7602

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34126.3539225677

> <r_psp_Prime_Solv_GB>
-5288.56615909362

> <r_psp_Prime_Coulomb>
-26401.2789899901

> <r_psp_Prime_vdW>
-4037.01785601055

> <r_psp_Prime_Covalent>
4429.37791782619

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2182.39279273501

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.223508541407

> <r_psp_Prime_Packing>
-55.8446424627854

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.630094322199

> <r_psp_Prime_Bond_SGB>
49967.7364453416

> <r_psp_Prime_Angle_Covalent>
2234.24638849034

> <r_psp_Prime_Angle_SGB>
-21658.4505241965

> <r_psp_Prime_Torsion_Covalent>
1726.50143501365

> <r_psp_Prime_NB14_LJ>
4245.00375539366

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25557.6400198091

> <r_psp_Prime_NB14_SGB>
-15616.2826730367

> <r_psp_Prime_NBShort_LJ>
-7866.74898750665

> <r_psp_Prime_NBShort_Lipo>
-2182.39279273501

> <r_psp_Prime_NBShort_Elec>
-53046.7852054009

> <r_psp_Prime_NBShort_SGB>
18002.2276111997

> <r_psp_Prime_NBLong_LJ>
-415.272623897561

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1087.86619560176

> <r_psp_Prime_NBLong_SGB>
-1247.02388346482

> <r_psp_Prime_Self_SGB>
-34736.7731349368

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
526

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NAQEhdKFtDSDNdKUMoW0NIM10pKFtDSDNdKVtOSDJdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0004

> <r_epik_Ionization_Penalty_Charging>
  0.0004

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.000396217965773902

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
38.36433

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,300432995-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2013

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.64984049616662

> <r_i_glide_ligand_efficiency>
-0.345993619846665

> <r_i_glide_ligand_efficiency_sa>
-1.01169148065462

> <r_i_glide_ligand_efficiency_ln>
-2.05027141239381

> <r_i_glide_gscore>
-8.64984049616662

> <r_i_glide_evdw>
-35.8463401794434

> <r_i_glide_ecoul>
-0.519288241863251

> <r_i_glide_energy>
-36.3656284213066

> <r_i_glide_einternal>
1.60285127162933

> <r_i_glide_emodel>
-47.3219114925817

> <i_i_glide_confnum>
24

> <i_i_glide_posenum>
68

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
300432995

> <s_rge_R1_s_m_title>
300432995

> <s_rge_R1_s_m_entry_id>
17646

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.852

> <s_rge_R1_s_m_smiles>
[*]CC(C)C(C)(C)N

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
701

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
852

> <r_rge_R1_r_sd_MW>
101.19

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.02

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.1267

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(C)(N)C(C)C

> <i_rge_R1_i_sd_canvasUID>
793

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(C)(N)C(C)C

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
1aded1dd635ae8f1e201534fc98981bac1a15919d102bbc9d82ba6f4

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-41.7942214166178

> <r_psp_MMGBSA_dG_Bind_Coulomb>
67.4440942789843

> <r_psp_MMGBSA_dG_Bind_Covalent>
12.7162311605507

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.125903458226389

> <r_psp_MMGBSA_dG_Bind_Lipo>
-29.8783736524806

> <r_psp_MMGBSA_dG_Bind_Packing>
-3.55764555592941e-008

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-63.0302000116644

> <r_psp_MMGBSA_dG_Bind_vdW>
-28.9200696981179

> <r_psp_Lig_Strain_Energy>
17.5155442676971

> <r_psp_Lig_Strain_Coulomb>
-0.143707791021185

> <r_psp_Lig_Strain_Covalent>
12.7164320286642

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0154815280157601

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.185766255761166

> <r_psp_Lig_Strain_vdW>
4.77253530230873

> <r_psp_Ligand_Energy>
10.6913395827605

> <r_psp_Ligand_Coulomb>
-9.80727032610745

> <r_psp_Ligand_Covalent>
26.2551608442288

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.98978674504746

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-18.9841787193673

> <r_psp_Ligand_vdW>
15.2174145290539

> <r_psp_Complex_Energy>
-34126.3539225677

> <r_psp_Complex_Coulomb>
-26401.2789899901

> <r_psp_Complex_Covalent>
4429.37791782619

> <r_psp_Complex_Hbond>
-550.223508541407

> <r_psp_Complex_Lipo>
-2182.39279273501

> <r_psp_Complex_Packing>
-55.8446424627854

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5288.56615909362

> <r_psp_Complex_vdW>
-4037.01785601055

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-59.3097656842656

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
67.5878020699674

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.125903458226162

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-29.8628921244594

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-3.55765052972856e-008

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-63.2159662674239

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-33.6926050004313

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.67176885666471

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.50765328499707

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.90648294748601

> <r_i_glide_lipo>
-5.43472735242161

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.15319085328245

> <r_i_glide_erotb>
0.808287954789098

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
797

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   341.495

> <r_qp_dipole>
     6.124

> <r_qp_SASA>
   666.364

> <r_qp_FOSA>
   426.768

> <r_qp_FISA>
    75.468

> <r_qp_PISA>
   164.128

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1193.660

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0314206

> <r_qp_ACxDN^.5/SA>
   0.0105048

> <r_qp_glob>
   0.8166581

> <r_qp_QPpolrz>
    39.331

> <r_qp_QPlogPC16>
    11.907

> <r_qp_QPlogPoct>
    20.602

> <r_qp_QPlogPw>
    10.935

> <r_qp_QPlogPo/w>
     3.787

> <r_qp_QPlogS>
    -4.260

> <r_qp_CIQPlogS>
    -3.843

> <r_qp_QPlogHERG>
    -6.008

> <r_qp_QPPCaco>
   475.487

> <r_qp_QPlogBB>
    -0.154

> <r_qp_QPPMDCK>
   245.050

> <r_qp_QPlogKp>
    -3.819

> <r_qp_IP(eV)>
     8.372

> <r_qp_EA(eV)>
     0.408

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.608

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    71.282

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00285157820201246

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,300461411
                    3D
 Structure written by MMmdl.
 56 58  0  0  1  0            999 V2000
    2.4133    4.2407    2.7322 C   0  0  0  0  0  0
    2.6265    3.0963    1.9557 C   0  0  0  0  0  0
    1.5637    2.3579    1.3525 C   0  0  0  0  0  0
    0.2480    2.8218    1.5606 C   0  0  0  0  0  0
    0.0323    3.9610    2.3329 C   0  0  0  0  0  0
    1.0938    4.6531    2.9046 C   0  0  0  0  0  0
    2.1746    1.2494    0.6415 C   0  0  0  0  0  0
    3.5587    1.3560    0.8218 C   0  0  0  0  0  0
    3.7946    2.4577    1.6164 N   0  0  0  0  0  0
    4.6097    0.4758    0.3400 C   0  0  0  0  0  0
    5.8690    0.9211    0.5307 N   0  0  0  0  0  0
    4.3469   -0.5927   -0.2149 O   0  0  0  0  0  0
    7.0927    0.2098    0.1535 C   0  0  0  0  0  0
    8.3210    1.1429    0.0221 C   0  0  0  0  0  0
    9.6219    0.4049   -0.3513 C   0  0  0  0  0  0
    9.9016   -0.7868    0.5786 C   0  0  0  0  0  0
    8.7125   -1.7604    0.6074 C   0  0  0  0  0  0
    7.3928   -1.0624    0.9912 C   0  0  0  0  0  0
    3.2290    4.7866    3.1835 H   0  0  0  0  0  0
   -0.6055    2.3150    1.1428 H   0  0  0  0  0  0
   -0.9768    4.3120    2.4923 H   0  0  0  0  0  0
    0.8893    5.5317    3.4988 H   0  0  0  0  0  0
    4.7282    2.7256    1.8920 H   0  0  0  0  0  0
    6.0004    1.7749    1.0519 H   0  0  0  0  0  0
    6.9294   -0.1539   -0.8644 H   0  0  0  0  0  0
    8.1252    1.9220   -0.7163 H   0  0  0  0  0  0
    8.4855    1.6459    0.9764 H   0  0  0  0  0  0
    9.5535    0.0512   -1.3814 H   0  0  0  0  0  0
   10.4620    1.1002   -0.3262 H   0  0  0  0  0  0
   10.8023   -1.3093    0.2539 H   0  0  0  0  0  0
   10.1048   -0.4253    1.5879 H   0  0  0  0  0  0
    8.6016   -2.2245   -0.3739 H   0  0  0  0  0  0
    8.9161   -2.5740    1.3049 H   0  0  0  0  0  0
    7.4553   -0.7828    2.0441 H   0  0  0  0  0  0
    6.5751   -1.7790    0.9039 H   0  0  0  0  0  0
   -2.0015   -0.6296    1.2316 C   0  0  0  0  0  0
   -0.4619   -0.6338    1.1625 C   0  0  0  0  0  0
    0.1085   -2.0300    1.4918 C   0  0  0  0  0  0
    0.0846   -0.0266   -0.1669 C   0  0  1  0  0  0
    1.5091    0.2814   -0.0828 N   0  0  0  0  0  0
   -0.2070   -0.9057   -1.4106 C   0  0  0  0  0  0
    0.1025   -0.2194   -2.7524 C   0  0  0  0  0  0
   -2.4461   -1.3258    0.5204 H   0  0  0  0  0  0
   -2.4040    0.3624    1.0244 H   0  0  0  0  0  0
   -2.3483   -0.9171    2.2248 H   0  0  0  0  0  0
   -0.1330    0.0180    1.9732 H   0  0  0  0  0  0
   -0.2232   -2.7819    0.7752 H   0  0  0  0  0  0
   -0.2105   -2.3608    2.4808 H   0  0  0  0  0  0
    1.1991   -2.0271    1.4902 H   0  0  0  0  0  0
   -0.4282    0.9137   -0.3611 H   0  0  0  0  0  0
    2.0605   -0.4514   -0.5070 H   0  0  0  0  0  0
    0.3589   -1.8367   -1.3528 H   0  0  0  0  0  0
   -1.2559   -1.2006   -1.4204 H   0  0  0  0  0  0
   -0.1541   -0.8692   -3.5894 H   0  0  0  0  0  0
    1.1608    0.0274   -2.8427 H   0  0  0  0  0  0
   -0.4670    0.7037   -2.8646 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 46  1  0  0  0
 38 47  1  0  0  0
 38 48  1  0  0  0
 38 49  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 50  1  0  0  0
 40 51  1  0  0  0
 41 42  1  0  0  0
 41 52  1  0  0  0
 41 53  1  0  0  0
 42 54  1  0  0  0
 42 55  1  0  0  0
 42 56  1  0  0  0
M  END
> <s_m_entry_id>
8019

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34079.0915202264

> <r_psp_Prime_Solv_GB>
-5192.44859270072

> <r_psp_Prime_Coulomb>
-26472.14198125

> <r_psp_Prime_vdW>
-4032.02046026288

> <r_psp_Prime_Covalent>
4448.45499217891

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2183.49892685843

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.123898885351

> <r_psp_Prime_Packing>
-56.9047608875658

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.386915200542

> <r_psp_Prime_Bond_SGB>
49958.4752952966

> <r_psp_Prime_Angle_Covalent>
2233.4022309722

> <r_psp_Prime_Angle_SGB>
-21647.3296484186

> <r_psp_Prime_Torsion_Covalent>
1746.66584600616

> <r_psp_Prime_NB14_LJ>
4243.54429821451

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25565.6220023058

> <r_psp_Prime_NB14_SGB>
-15621.8575578263

> <r_psp_Prime_NBShort_LJ>
-7860.43980918018

> <r_psp_Prime_NBShort_Lipo>
-2183.49892685843

> <r_psp_Prime_NBShort_Elec>
-53053.1732508515

> <r_psp_Prime_NBShort_SGB>
18015.4414603085

> <r_psp_Prime_NBLong_LJ>
-415.124949297203

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1015.40926729573

> <r_psp_Prime_NBLong_SGB>
-1165.26765412246

> <r_psp_Prime_Self_SGB>
-34731.9104879385

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
943

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtOSF1bQ0BIXShbQ0hdKFtDSDNdKVtDSDNdKVtDSDJdW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
37.284435

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,300461411-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2019

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-5.85237838117011

> <r_i_glide_ligand_efficiency>
-0.234095135246804

> <r_i_glide_ligand_efficiency_sa>
-0.684498327156558

> <r_i_glide_ligand_efficiency_ln>
-1.38718905796497

> <r_i_glide_gscore>
-5.85237838117011

> <r_i_glide_evdw>
-16.4292774200439

> <r_i_glide_ecoul>
0.93877124786377

> <r_i_glide_energy>
-15.4905061721802

> <r_i_glide_einternal>
4.55628824234009

> <r_i_glide_emodel>
-43.8768344207021

> <i_i_glide_confnum>
30

> <i_i_glide_posenum>
212

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
300461411

> <s_rge_R1_s_m_title>
300461411

> <s_rge_R1_s_m_entry_id>
17651

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.854

> <s_rge_R1_s_m_smiles>
[*]N[C@@H](C(C)C)CC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
703

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
854

> <r_rge_R1_r_sd_MW>
101.19

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.02

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.4454

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(C)[C@H](N)CC

> <i_rge_R1_i_sd_canvasUID>
795

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(C)[C@H](N)CC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
c8a06a1fb1adbe54539d251fe1ffef29abb798b994a08316376c64b9

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-3.82992930941691

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-2.46672143647447

> <r_psp_MMGBSA_dG_Bind_Covalent>
29.9110149276894

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0262938021701302

> <r_psp_MMGBSA_dG_Bind_Lipo>
-30.5660478462942

> <r_psp_MMGBSA_dG_Bind_Packing>
-1.06011846035692

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
21.3100473261957

> <r_psp_MMGBSA_dG_Bind_vdW>
-20.9318100179125

> <r_psp_Lig_Strain_Energy>
39.9951892084015

> <r_psp_Lig_Strain_Coulomb>
-1.20328985549602

> <r_psp_Lig_Strain_Covalent>
29.9112157958034

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.786061777448681

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
2.19918771039031

> <r_psp_Lig_Strain_vdW>
9.87413733515242

> <r_psp_Ligand_Energy>
19.9894498168483

> <r_psp_Ligand_Coulomb>
-10.7594458705029

> <r_psp_Ligand_Covalent>
28.1374514298085

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.40824667465538

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-7.20685966432865

> <r_psp_Ligand_vdW>
12.2265505965268

> <r_psp_Complex_Energy>
-34079.0915202264

> <r_psp_Complex_Coulomb>
-26472.14198125

> <r_psp_Complex_Covalent>
4448.45499217891

> <r_psp_Complex_Hbond>
-550.123898885351

> <r_psp_Complex_Lipo>
-2183.49892685843

> <r_psp_Complex_Packing>
-56.9047608875658

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5192.44859270072

> <r_psp_Complex_vdW>
-4032.02046026288

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-43.8251185177651

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-1.26343158101736

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0262938021699028

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-29.7799860688406

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-1.06011846035697

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
19.1108596158074

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-30.8059473530693

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-0.153197172376676

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-0.229795758565015

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-0.907808020051541

> <r_i_glide_lipo>
-3.90332261422252

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.02907355537869

> <r_i_glide_erotb>
0.812524490950244

> <r_i_glide_esite>
-0.0518585186965074

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2463

> <s_rge_R1_s_st_Chirality_1>
4_R_5_2_6_15

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   341.495

> <r_qp_dipole>
     3.732

> <r_qp_SASA>
   687.435

> <r_qp_FOSA>
   482.744

> <r_qp_FISA>
    47.450

> <r_qp_PISA>
   157.241

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1218.429

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0114316

> <r_qp_ACxDN^.5/SA>
   0.0051431

> <r_qp_glob>
   0.8025407

> <r_qp_QPpolrz>
    40.257

> <r_qp_QPlogPC16>
    11.459

> <r_qp_QPlogPoct>
    17.003

> <r_qp_QPlogPw>
     6.834

> <r_qp_QPlogPo/w>
     4.984

> <r_qp_QPlogS>
    -5.450

> <r_qp_CIQPlogS>
    -4.470

> <r_qp_QPlogHERG>
    -6.203

> <r_qp_QPPCaco>
   876.654

> <r_qp_QPlogBB>
     0.109

> <r_qp_QPPMDCK>
   474.716

> <r_qp_QPlogKp>
    -3.327

> <r_qp_IP(eV)>
     7.355

> <r_qp_EA(eV)>
     0.175

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     1.085

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    57.461

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000571553644114271

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,300463969
                    3D
 Structure written by MMmdl.
 51 54  0  0  1  0            999 V2000
   -3.3347   -1.4004   -0.1033 C   0  0  0  0  0  0
   -2.1924   -0.5929   -0.0756 C   0  0  0  0  0  0
   -0.8724   -1.1289   -0.0764 C   0  0  0  0  0  0
   -0.7231   -2.5281   -0.1052 C   0  0  0  0  0  0
   -1.8585   -3.3353   -0.1331 C   0  0  0  0  0  0
   -3.1346   -2.7802   -0.1324 C   0  0  0  0  0  0
    0.0409   -0.0105   -0.0417 C   0  0  0  0  0  0
   -0.7367    1.1587   -0.0304 C   0  0  0  0  0  0
   -2.0594    0.7757   -0.0469 N   0  0  0  0  0  0
   -0.3638    2.5602   -0.0314 C   0  0  0  0  0  0
    0.9598    2.7985    0.0157 N   0  0  0  0  0  0
   -1.2152    3.4517   -0.0672 O   0  0  0  0  0  0
    1.6026    4.1125   -0.0042 C   0  0  0  0  0  0
    3.0410    4.0863    0.5670 C   0  0  0  0  0  0
    3.7500    5.4541    0.5238 C   0  0  0  0  0  0
    3.6954    6.0941   -0.8726 C   0  0  0  0  0  0
    2.2472    6.2140   -1.3737 C   0  0  0  0  0  0
    1.5095    4.8607   -1.3607 C   0  0  0  0  0  0
   -4.3309   -0.9828   -0.1037 H   0  0  0  0  0  0
    0.2569   -2.9811   -0.1027 H   0  0  0  0  0  0
   -1.7470   -4.4096   -0.1553 H   0  0  0  0  0  0
   -3.9927   -3.4362   -0.1550 H   0  0  0  0  0  0
   -2.8061    1.4559   -0.0450 H   0  0  0  0  0  0
    1.5811    2.0030   -0.0228 H   0  0  0  0  0  0
    1.0474    4.7348    0.7027 H   0  0  0  0  0  0
    3.0323    3.7190    1.5943 H   0  0  0  0  0  0
    3.6383    3.3828   -0.0154 H   0  0  0  0  0  0
    3.2844    6.1252    1.2474 H   0  0  0  0  0  0
    4.7877    5.3426    0.8402 H   0  0  0  0  0  0
    4.1630    7.0791   -0.8487 H   0  0  0  0  0  0
    4.2782    5.4957   -1.5745 H   0  0  0  0  0  0
    1.7062    6.9245   -0.7467 H   0  0  0  0  0  0
    2.2367    6.6313   -2.3813 H   0  0  0  0  0  0
    1.9480    4.2329   -2.1381 H   0  0  0  0  0  0
    0.4668    5.0219   -1.6371 H   0  0  0  0  0  0
    2.0738   -0.7712   -1.1795 C   0  0  0  0  0  0
    1.4145   -0.1540   -0.0328 N   0  0  0  0  0  0
    2.2032   -0.2072    1.2064 C   0  0  0  0  0  0
    1.7153    0.5841    2.4343 C   0  0  0  0  0  0
    2.2610   -0.5700    3.2905 C   0  0  0  0  0  0
    2.0803   -1.4773    2.0627 C   0  0  0  0  0  0
    1.9108   -1.8482   -1.2146 H   0  0  0  0  0  0
    3.1548   -0.6484   -1.1033 H   0  0  0  0  0  0
    1.7974   -0.2770   -2.1115 H   0  0  0  0  0  0
    3.2392    0.0243    0.9486 H   0  0  0  0  0  0
    2.1820    1.5582    2.5813 H   0  0  0  0  0  0
    0.6319    0.6963    2.5104 H   0  0  0  0  0  0
    3.3029   -0.4396    3.5910 H   0  0  0  0  0  0
    1.6632   -0.8335    4.1635 H   0  0  0  0  0  0
    1.1002   -1.9561    2.0246 H   0  0  0  0  0  0
    2.8495   -2.2319    1.8966 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 38 41  1  0  0  0
 38 39  1  0  0  0
 38 45  1  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
M  END
> <s_m_entry_id>
7609

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34077.9345772504

> <r_psp_Prime_Solv_GB>
-5195.88031596372

> <r_psp_Prime_Coulomb>
-26466.7938543778

> <r_psp_Prime_vdW>
-4049.39237952058

> <r_psp_Prime_Covalent>
4462.28540043217

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2180.55255717982

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.107407207452

> <r_psp_Prime_Packing>
-57.0855718729337

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.41973990059

> <r_psp_Prime_Bond_SGB>
49959.0754150024

> <r_psp_Prime_Angle_Covalent>
2228.34156401802

> <r_psp_Prime_Angle_SGB>
-21648.2413743591

> <r_psp_Prime_Torsion_Covalent>
1766.52409651357

> <r_psp_Prime_NB14_LJ>
4238.8134847969

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25560.4870677614

> <r_psp_Prime_NB14_SGB>
-15622.4695457439

> <r_psp_Prime_NBShort_LJ>
-7872.78390507316

> <r_psp_Prime_NBShort_Lipo>
-2180.55255717982

> <r_psp_Prime_NBShort_Elec>
-53044.0391286828

> <r_psp_Prime_NBShort_SGB>
18016.0152971218

> <r_psp_Prime_NBLong_LJ>
-415.421959244315

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.7582065436

> <r_psp_Prime_NBLong_SGB>
-1168.10342057358

> <r_psp_Prime_Self_SGB>
-34732.1566874113

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
533

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oW0NIM10pW0NIXTNbQ0gyXVtDSDJdW0NIMl0zKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0064

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0064

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
48.65605

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,300463969-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1670

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-7.28110356911427

> <r_i_glide_ligand_efficiency>
-0.303379315379761

> <r_i_glide_ligand_efficiency_sa>
-0.875097373566197

> <r_i_glide_ligand_efficiency_ln>
-1.74270219216106

> <r_i_glide_gscore>
-7.28110356911427

> <r_i_glide_evdw>
-35.0741996765137

> <r_i_glide_ecoul>
1.35936915874481

> <r_i_glide_energy>
-33.7148305177689

> <r_i_glide_einternal>
4.18590402603149

> <r_i_glide_emodel>
-34.5566867375057

> <i_i_glide_confnum>
221

> <i_i_glide_posenum>
387

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
300463969

> <s_rge_R1_s_m_title>
300463969

> <s_rge_R1_s_m_entry_id>
17368

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.713

> <s_rge_R1_s_m_smiles>
[*]N(C)C1CCC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
578

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
713

> <r_rge_R1_r_sd_MW>
85.1475

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
12.03

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.7301

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CNC1CCC1

> <i_rge_R1_i_sd_canvasUID>
654

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CNC1CCC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
16e48ec0527293c68b3e6d3e20b7782e305c8cd4662856b5fdaba57d

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-18.3256692068971

> <r_psp_MMGBSA_dG_Bind_Coulomb>
7.47784057963872

> <r_psp_MMGBSA_dG_Bind_Covalent>
25.6267268879537

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00980212427054994

> <r_psp_MMGBSA_dG_Bind_Lipo>
-27.3529035306624

> <r_psp_MMGBSA_dG_Bind_Packing>
-1.24092944572479

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
15.3223892250644

> <r_psp_MMGBSA_dG_Bind_vdW>
-38.1489907988116

> <r_psp_Lig_Strain_Energy>
33.4664283597063

> <r_psp_Lig_Strain_Coulomb>
3.85867556835161

> <r_psp_Lig_Strain_Covalent>
25.6269277560673

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.165586735130272

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.56663011719667

> <r_psp_Lig_Strain_vdW>
5.38186841735384

> <r_psp_Ligand_Energy>
35.6421326902677

> <r_psp_Ligand_Coulomb>
-15.3558810143917

> <r_psp_Ligand_Covalent>
46.2521477228095

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.67502131168165

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-4.65092482619195

> <r_psp_Ligand_vdW>
12.0718121197235

> <r_psp_Complex_Energy>
-34077.9345772504

> <r_psp_Complex_Coulomb>
-26466.7938543778

> <r_psp_Complex_Covalent>
4462.28540043217

> <r_psp_Complex_Hbond>
-550.107407207452

> <r_psp_Complex_Lipo>
-2180.55255717982

> <r_psp_Complex_Packing>
-57.0855718729337

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5195.88031596372

> <r_psp_Complex_vdW>
-4049.39237952058

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-51.7920975665475

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
3.6191650112487

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00980212427032257

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-27.5184902657875

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-1.24092944572484

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
16.8890193422631

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-43.53085921617

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-0.763569550287381

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.14535432543107

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-4.38617355137595

> <r_i_glide_lipo>
-4.32461701280317

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.27148261111552

> <r_i_glide_erotb>
0.884724956143039

> <r_i_glide_esite>
-0.0199242913246539

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2345

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   325.453

> <r_qp_dipole>
     3.481

> <r_qp_SASA>
   606.936

> <r_qp_FOSA>
   396.947

> <r_qp_FISA>
    57.133

> <r_qp_PISA>
   152.857

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1103.043

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0109827

> <r_qp_ACxDN^.5/SA>
   0.0081553

> <r_qp_glob>
   0.8506485

> <r_qp_QPpolrz>
    36.881

> <r_qp_QPlogPC16>
    10.417

> <r_qp_QPlogPoct>
    16.613

> <r_qp_QPlogPw>
     8.103

> <r_qp_QPlogPo/w>
     3.805

> <r_qp_QPlogS>
    -4.027

> <r_qp_CIQPlogS>
    -3.525

> <r_qp_QPlogHERG>
    -5.404

> <r_qp_QPPCaco>
   709.596

> <r_qp_QPlogBB>
     0.195

> <r_qp_QPPMDCK>
   377.738

> <r_qp_QPlogKp>
    -3.713

> <r_qp_IP(eV)>
     8.238

> <r_qp_EA(eV)>
     0.442

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.698

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    48.452

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00592373508964448

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,300470449
                    3D
 Structure written by MMmdl.
 54 57  0  0  1  0            999 V2000
   -1.0913    5.1269    0.0040 C   0  0  0  0  0  0
   -1.2648    3.7383   -0.0009 C   0  0  0  0  0  0
   -0.1713    2.8219   -0.0059 C   0  0  0  0  0  0
    1.1333    3.3565   -0.0072 C   0  0  0  0  0  0
    1.3091    4.7386   -0.0021 C   0  0  0  0  0  0
    0.2189    5.6019    0.0036 C   0  0  0  0  0  0
   -0.7405    1.4889   -0.0080 C   0  0  0  0  0  0
   -2.1329    1.6318   -0.0057 C   0  0  0  0  0  0
   -2.4128    2.9827   -0.0030 N   0  0  0  0  0  0
   -3.1545    0.5976   -0.0181 C   0  0  0  0  0  0
   -4.4269    1.0443    0.0245 N   0  0  0  0  0  0
   -2.8547   -0.5968   -0.0640 O   0  0  0  0  0  0
   -5.6375    0.2187    0.0160 C   0  0  0  0  0  0
   -6.4957    0.4035    1.2920 C   0  0  0  0  0  0
   -7.8159   -0.3919    1.2701 C   0  0  0  0  0  0
   -8.6335   -0.1244   -0.0041 C   0  0  0  0  0  0
   -7.7999   -0.3920   -1.2675 C   0  0  0  0  0  0
   -6.4778    0.4012   -1.2725 C   0  0  0  0  0  0
   -1.9292    5.8086    0.0078 H   0  0  0  0  0  0
    2.0039    2.7205   -0.0122 H   0  0  0  0  0  0
    2.3092    5.1469   -0.0027 H   0  0  0  0  0  0
    0.3932    6.6679    0.0070 H   0  0  0  0  0  0
   -3.3607    3.3298   -0.0030 H   0  0  0  0  0  0
   -4.5802    2.0409    0.0552 H   0  0  0  0  0  0
   -5.3499   -0.8358    0.0206 H   0  0  0  0  0  0
   -5.9194    0.1168    2.1728 H   0  0  0  0  0  0
   -6.7401    1.4609    1.4083 H   0  0  0  0  0  0
   -7.5958   -1.4582    1.3412 H   0  0  0  0  0  0
   -8.4109   -0.1466    2.1507 H   0  0  0  0  0  0
   -9.5288   -0.7473   -0.0096 H   0  0  0  0  0  0
   -8.9810    0.9099   -0.0061 H   0  0  0  0  0  0
   -7.5806   -1.4587   -1.3370 H   0  0  0  0  0  0
   -8.3833   -0.1451   -2.1555 H   0  0  0  0  0  0
   -6.7191    1.4584   -1.3946 H   0  0  0  0  0  0
   -5.8897    0.1117   -2.1449 H   0  0  0  0  0  0
   -0.0201    0.3145   -0.0103 N   0  0  0  0  0  0
    1.4220    0.1315   -0.0623 C   0  0  0  0  0  0
    1.8571   -1.3570   -0.0618 C   0  0  1  0  0  0
    1.2646   -2.1355   -1.2555 C   0  0  0  0  0  0
    3.3905   -1.5910    0.0044 C   0  0  0  0  0  0
    4.3715   -0.6832   -0.6981 C   0  0  0  0  0  0
    4.3086   -0.7126    0.8207 C   0  0  0  0  0  0
   -0.5145   -0.5669   -0.0016 H   0  0  0  0  0  0
    1.7994    0.6282   -0.9564 H   0  0  0  0  0  0
    1.8402    0.6337    0.8090 H   0  0  0  0  0  0
    1.4471   -1.8041    0.8455 H   0  0  0  0  0  0
    1.6159   -1.7313   -2.2055 H   0  0  0  0  0  0
    0.1747   -2.0973   -1.2626 H   0  0  0  0  0  0
    1.5444   -3.1891   -1.2206 H   0  0  0  0  0  0
    3.6254   -2.6565    0.0108 H   0  0  0  0  0  0
    5.2235   -1.1402   -1.2015 H   0  0  0  0  0  0
    4.0064    0.1954   -1.2289 H   0  0  0  0  0  0
    3.9054    0.1473    1.3543 H   0  0  0  0  0  0
    5.1189   -1.1897    1.3721 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 46  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 39 49  1  0  0  0
 40 42  1  0  0  0
 40 41  1  0  0  0
 40 50  1  0  0  0
 41 42  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
 42 53  1  0  0  0
 42 54  1  0  0  0
M  END
> <s_m_entry_id>
7998

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34101.3612480101

> <r_psp_Prime_Solv_GB>
-5192.05810645575

> <r_psp_Prime_Coulomb>
-26451.3945916289

> <r_psp_Prime_vdW>
-4055.13663542696

> <r_psp_Prime_Covalent>
4424.05569172004

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2180.43726956016

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.137802670822

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.418623657923

> <r_psp_Prime_Bond_SGB>
49964.1731464464

> <r_psp_Prime_Angle_Covalent>
2223.64077738876

> <r_psp_Prime_Angle_SGB>
-21646.8031189369

> <r_psp_Prime_Torsion_Covalent>
1732.99629067335

> <r_psp_Prime_NB14_LJ>
4241.09218757817

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25577.1164273139

> <r_psp_Prime_NB14_SGB>
-15622.8297462721

> <r_psp_Prime_NBShort_LJ>
-7881.41344723211

> <r_psp_Prime_NBShort_Lipo>
-2180.43726956016

> <r_psp_Prime_NBShort_Elec>
-53048.3131508867

> <r_psp_Prime_NBShort_SGB>
18015.7804838625

> <r_psp_Prime_NBLong_LJ>
-414.81537577303

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.80213194389

> <r_psp_Prime_NBLong_SGB>
-1164.46812852008

> <r_psp_Prime_Self_SGB>
-34737.9107430355

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
922

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIMl0xW0NIMl1bQ0hdMVtDQEhdKFtDSDNdKVtDSDJdW05IXWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
41.404464

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,300470449-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
883

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.57865840583738

> <r_i_glide_ligand_efficiency>
-0.303146336233495

> <r_i_glide_ligand_efficiency_sa>
-0.886405263469905

> <r_i_glide_ligand_efficiency_ln>
-1.7963691562489

> <r_i_glide_gscore>
-7.57865840583738

> <r_i_glide_evdw>
-39.7495956420898

> <r_i_glide_ecoul>
0.283559620380402

> <r_i_glide_energy>
-39.4660360217094

> <r_i_glide_einternal>
4.22885942459106

> <r_i_glide_emodel>
-55.9561569305607

> <i_i_glide_confnum>
46

> <i_i_glide_posenum>
25

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
300470449

> <s_rge_R1_s_m_title>
300470449

> <s_rge_R1_s_m_entry_id>
16644

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.363

> <s_rge_R1_s_m_smiles>
[*]NC[C@H](C)C1CC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
270

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
363

> <r_rge_R1_r_sd_MW>
99.1741

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.02

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.8806

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NC[C@H](C)C1CC1

> <i_rge_R1_i_sd_canvasUID>
308

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NC[C@H](C)C1CC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
67faf8b37d3a0aa18b17df2c9b517d29bd3e8c79a573a95588ac7fbb

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-38.4248004251931

> <r_psp_MMGBSA_dG_Bind_Coulomb>
5.53752533634542

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.64265459039143

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.040197587640705

> <r_psp_MMGBSA_dG_Bind_Lipo>
-27.4964251985707

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
21.0743503109716

> <r_psp_MMGBSA_dG_Bind_vdW>
-44.1427078766055

> <r_psp_Lig_Strain_Energy>
10.472532146205

> <r_psp_Lig_Strain_Coulomb>
0.833257610696329

> <r_psp_Lig_Strain_Covalent>
6.64285545850608

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.475521983908123

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.178359468190749

> <r_psp_Lig_Strain_vdW>
3.65030052910142

> <r_psp_Ligand_Energy>
32.3145931488473

> <r_psp_Ligand_Coulomb>
1.98369697771981

> <r_psp_Ligand_Covalent>
27.0065113082387

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.4162120241087

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-6.58067640413398

> <r_psp_Ligand_vdW>
12.3212732911315

> <r_psp_Complex_Energy>
-34101.3612480101

> <r_psp_Complex_Coulomb>
-26451.3945916289

> <r_psp_Complex_Covalent>
4424.05569172004

> <r_psp_Complex_Hbond>
-550.137802670822

> <r_psp_Complex_Lipo>
-2180.43726956016

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5192.05810645575

> <r_psp_Complex_vdW>
-4055.13663542696

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.897332571345

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
4.70426772561041

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.00020086811400688

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0401975876404776

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-27.0209032146572

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
21.2527097791644

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-47.7930084057116

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.53699201700772

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.30548802551159

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.10782919911929

> <r_i_glide_lipo>
-4.34802990517593

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.27100104903654

> <r_i_glide_erotb>
0.985318387422532

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2223

> <s_rge_R1_s_st_Chirality_1>
3_R_2_5_4_12

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   339.480

> <r_qp_dipole>
     3.502

> <r_qp_SASA>
   691.555

> <r_qp_FOSA>
   467.510

> <r_qp_FISA>
    55.980

> <r_qp_PISA>
   168.065

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1211.351

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0101235

> <r_qp_ACxDN^.5/SA>
   0.0051124

> <r_qp_glob>
   0.7946664

> <r_qp_QPpolrz>
    40.077

> <r_qp_QPlogPC16>
    11.542

> <r_qp_QPlogPoct>
    16.946

> <r_qp_QPlogPw>
     6.976

> <r_qp_QPlogPo/w>
     4.890

> <r_qp_QPlogS>
    -5.525

> <r_qp_CIQPlogS>
    -4.234

> <r_qp_QPlogHERG>
    -6.382

> <r_qp_QPPCaco>
   727.679

> <r_qp_QPlogBB>
     0.009

> <r_qp_QPPMDCK>
   388.153

> <r_qp_QPlogKp>
    -3.446

> <r_qp_IP(eV)>
     7.327

> <r_qp_EA(eV)>
     0.172

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     1.063

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    59.391

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000363405633308802

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,300471900
                    3D
 Structure written by MMmdl.
 51 54  0  0  1  0            999 V2000
   -3.3947    1.5700   -0.0268 C   0  0  0  0  0  0
   -2.2732    0.7333   -0.0263 C   0  0  0  0  0  0
   -0.9374    1.2292    0.0502 C   0  0  0  0  0  0
   -0.7593    2.6250    0.1311 C   0  0  0  0  0  0
   -1.8742    3.4608    0.1341 C   0  0  0  0  0  0
   -3.1619    2.9416    0.0558 C   0  0  0  0  0  0
   -0.0587    0.0771    0.0187 C   0  0  0  0  0  0
   -0.8703   -1.0605   -0.0531 C   0  0  0  0  0  0
   -2.1819   -0.6363   -0.0956 N   0  0  0  0  0  0
   -0.4759   -2.4561   -0.1332 C   0  0  0  0  0  0
   -1.4845   -3.3442   -0.0088 N   0  0  0  0  0  0
    0.6990   -2.7784   -0.3175 O   0  0  0  0  0  0
   -1.3532   -4.8029   -0.0507 C   0  0  0  0  0  0
   -0.7891   -5.4041   -1.3674 C   0  0  0  0  0  0
   -0.7314   -6.9442   -1.3632 C   0  0  0  0  0  0
   -0.0210   -7.4958   -0.1161 C   0  0  0  0  0  0
   -0.6792   -6.9810    1.1747 C   0  0  0  0  0  0
   -0.7495   -5.4417    1.2265 C   0  0  0  0  0  0
   -4.4001    1.1801   -0.0876 H   0  0  0  0  0  0
    0.2232    3.0646    0.1917 H   0  0  0  0  0  0
   -1.7369    4.5304    0.1974 H   0  0  0  0  0  0
   -4.0028    3.6198    0.0589 H   0  0  0  0  0  0
   -2.9493   -1.2882   -0.1698 H   0  0  0  0  0  0
   -2.3170   -3.0065    0.4509 H   0  0  0  0  0  0
   -2.3941   -5.1313   -0.0528 H   0  0  0  0  0  0
   -1.3794   -5.0658   -2.2201 H   0  0  0  0  0  0
    0.2277   -5.0433   -1.5254 H   0  0  0  0  0  0
   -1.7456   -7.3442   -1.4082 H   0  0  0  0  0  0
   -0.2271   -7.2974   -2.2635 H   0  0  0  0  0  0
   -0.0365   -8.5862   -0.1317 H   0  0  0  0  0  0
    1.0305   -7.2048   -0.1336 H   0  0  0  0  0  0
   -1.6876   -7.3905    1.2523 H   0  0  0  0  0  0
   -0.1344   -7.3547    2.0424 H   0  0  0  0  0  0
    0.2663   -5.0671    1.3622 H   0  0  0  0  0  0
   -1.3184   -5.1368    2.1062 H   0  0  0  0  0  0
    1.3178    0.1212    0.0603 N   0  0  0  0  0  0
    2.1916    1.2820    0.1042 C   0  0  0  0  0  0
    3.6887    0.9106    0.0791 C   0  0  0  0  0  0
    4.1559    0.0717   -1.1262 C   0  0  0  0  0  0
    4.6506    1.9420    0.6211 C   0  0  0  0  0  0
    4.3669    0.6753    1.4087 C   0  0  0  0  0  0
    1.8392   -0.7443    0.0507 H   0  0  0  0  0  0
    1.9734    1.9294   -0.7456 H   0  0  0  0  0  0
    1.9658    1.8477    1.0090 H   0  0  0  0  0  0
    5.2303   -0.1149   -1.1025 H   0  0  0  0  0  0
    3.9341    0.5817   -2.0640 H   0  0  0  0  0  0
    3.6603   -0.8992   -1.1476 H   0  0  0  0  0  0
    5.6212    2.0603    0.1382 H   0  0  0  0  0  0
    4.2548    2.8911    0.9840 H   0  0  0  0  0  0
    3.7710    0.7384    2.3197 H   0  0  0  0  0  0
    5.1383   -0.0926    1.4752 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 37 38  1  0  0  0
 37 43  1  0  0  0
 37 44  1  0  0  0
 38 41  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 39 45  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
M  END
> <s_m_entry_id>
7895

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34106.6815537301

> <r_psp_Prime_Solv_GB>
-5194.7889537411

> <r_psp_Prime_Coulomb>
-26464.5873528169

> <r_psp_Prime_vdW>
-4034.92623046179

> <r_psp_Prime_Covalent>
4414.69065948642

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2180.51654046928

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.097757954099

> <r_psp_Prime_Packing>
-56.0474862130627

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.328348069217

> <r_psp_Prime_Bond_SGB>
49968.0509892249

> <r_psp_Prime_Angle_Covalent>
2225.65575898861

> <r_psp_Prime_Angle_SGB>
-21648.829842056

> <r_psp_Prime_Torsion_Covalent>
1721.7065524286

> <r_psp_Prime_NB14_LJ>
4239.63151966759

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25575.7152202147

> <r_psp_Prime_NB14_SGB>
-15627.978381165

> <r_psp_Prime_NBShort_LJ>
-7859.61167249607

> <r_psp_Prime_NBShort_Lipo>
-2180.51654046928

> <r_psp_Prime_NBShort_Elec>
-53057.261819921

> <r_psp_Prime_NBShort_SGB>
18019.7641651407

> <r_psp_Prime_NBLong_LJ>
-414.946077633317

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.95924688951

> <r_psp_Prime_NBLong_SGB>
-1166.02432442303

> <r_psp_Prime_Self_SGB>
-34739.7715604626

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
819

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtOSF1bQ0gyXUMzKFtDSDNdKVtDSDJdW0NIMl0zKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
28.04111

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,300471900-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1671

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-6.48639097073671

> <r_i_glide_ligand_efficiency>
-0.270266290447363

> <r_i_glide_ligand_efficiency_sa>
-0.77958288170672

> <r_i_glide_ligand_efficiency_ln>
-1.55249100038439

> <r_i_glide_gscore>
-6.48639097073671

> <r_i_glide_evdw>
-29.0678634643555

> <r_i_glide_ecoul>
0.432891547679901

> <r_i_glide_energy>
-28.6349719166756

> <r_i_glide_einternal>
4.35911273956299

> <r_i_glide_emodel>
-31.9962940846618

> <i_i_glide_confnum>
17

> <i_i_glide_posenum>
157

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
300471900

> <s_rge_R1_s_m_title>
300471900

> <s_rge_R1_s_m_entry_id>
17369

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.714

> <s_rge_R1_s_m_smiles>
[*]NCC1(C)CC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
579

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
714

> <r_rge_R1_r_sd_MW>
85.1475

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.02

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.4463

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NCC1(C)CC1

> <i_rge_R1_i_sd_canvasUID>
655

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NCC1(C)CC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
47994897397dffb7d828a2d3f5ca4cb277eaff6417019ac9729b7ae3

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-23.7864676748941

> <r_psp_MMGBSA_dG_Bind_Coulomb>
3.87906089976605

> <r_psp_MMGBSA_dG_Bind_Covalent>
7.40676456627625

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.000152870918441295

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.542413974294

> <r_psp_MMGBSA_dG_Bind_Packing>
-0.202843785853801

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
16.3116911069746

> <r_psp_MMGBSA_dG_Bind_vdW>
-24.6385736167513

> <r_psp_Lig_Strain_Energy>
13.2995545790406

> <r_psp_Lig_Strain_Coulomb>
1.07144808388823

> <r_psp_Lig_Strain_Covalent>
7.40696543438958

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.419246564818534

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.142196711339963

> <r_psp_Lig_Strain_vdW>
4.25969778460434

> <r_psp_Ligand_Energy>
12.3559546785696

> <r_psp_Ligand_Coulomb>
-9.55059977362731

> <r_psp_Ligand_Covalent>
16.8773690987362

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-3.44949415750215

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-4.54886448548766

> <r_psp_Ligand_vdW>
13.0275439964505

> <r_psp_Complex_Energy>
-34106.6815537301

> <r_psp_Complex_Coulomb>
-26464.5873528169

> <r_psp_Complex_Covalent>
4414.69065948642

> <r_psp_Complex_Hbond>
-550.097757954099

> <r_psp_Complex_Lipo>
-2180.51654046928

> <r_psp_Complex_Packing>
-56.0474862130627

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5194.7889537411

> <r_psp_Complex_vdW>
-4034.92623046179

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-37.0860222538831

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
2.80761281583545

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.000152870918213921

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.9616605391075

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-0.202843785853851

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
16.1694943956363

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-28.89827140136

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-0.991102819787253

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.48665422968088

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-5.69319320448132

> <r_i_glide_lipo>
-3.61251037566125

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.49639956230016

> <r_i_glide_erotb>
1.06166994737165

> <r_i_glide_esite>
-0.0506915390811609

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2439

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   325.453

> <r_qp_dipole>
     3.176

> <r_qp_SASA>
   661.913

> <r_qp_FOSA>
   438.368

> <r_qp_FISA>
    50.684

> <r_qp_PISA>
   172.861

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1152.913

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0087482

> <r_qp_ACxDN^.5/SA>
   0.0053414

> <r_qp_glob>
   0.8033323

> <r_qp_QPpolrz>
    38.426

> <r_qp_QPlogPC16>
    10.959

> <r_qp_QPlogPoct>
    16.385

> <r_qp_QPlogPw>
     7.122

> <r_qp_QPlogPo/w>
     4.561

> <r_qp_QPlogS>
    -5.149

> <r_qp_CIQPlogS>
    -3.947

> <r_qp_QPlogHERG>
    -6.265

> <r_qp_QPPCaco>
   816.896

> <r_qp_QPlogBB>
     0.137

> <r_qp_QPPMDCK>
   439.838

> <r_qp_QPlogKp>
    -3.427

> <r_qp_IP(eV)>
     7.307

> <r_qp_EA(eV)>
     0.159

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.946

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    58.364

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.000864176663911643

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,300473336
                    3D
 Structure written by MMmdl.
 55 58  0  0  1  0            999 V2000
   -3.1927    1.6853   -0.0299 C   0  0  0  0  0  0
   -2.1704    0.7298   -0.0185 C   0  0  0  0  0  0
   -0.7918    1.0821   -0.0299 C   0  0  0  0  0  0
   -0.4507    2.4457   -0.0530 C   0  0  0  0  0  0
   -1.4654    3.4011   -0.0652 C   0  0  0  0  0  0
   -2.8058    3.0253   -0.0541 C   0  0  0  0  0  0
   -0.0251   -0.1375   -0.0098 C   0  0  0  0  0  0
   -0.9493   -1.1898    0.0007 C   0  0  0  0  0  0
   -2.2164   -0.6432    0.0120 N   0  0  0  0  0  0
   -0.7015   -2.6143    0.0935 C   0  0  0  0  0  0
   -1.7230   -3.3974   -0.3103 N   0  0  0  0  0  0
    0.3741   -3.0555    0.5006 O   0  0  0  0  0  0
   -1.7356   -4.8622   -0.3001 C   0  0  0  0  0  0
   -1.7674   -5.5078    1.1115 C   0  0  0  0  0  0
   -1.8307   -7.0479    1.0865 C   0  0  0  0  0  0
   -2.9565   -7.5719    0.1804 C   0  0  0  0  0  0
   -2.8342   -7.0059   -1.2436 C   0  0  0  0  0  0
   -2.7923   -5.4649   -1.2574 C   0  0  0  0  0  0
   -4.2365    1.4078   -0.0198 H   0  0  0  0  0  0
    0.5841    2.7553   -0.0605 H   0  0  0  0  0  0
   -1.2077    4.4501   -0.0826 H   0  0  0  0  0  0
   -3.5658    3.7929   -0.0632 H   0  0  0  0  0  0
   -3.0451   -1.2187    0.0457 H   0  0  0  0  0  0
   -2.5866   -2.9528   -0.5837 H   0  0  0  0  0  0
   -0.7802   -5.1744   -0.7302 H   0  0  0  0  0  0
   -0.8981   -5.1986    1.6937 H   0  0  0  0  0  0
   -2.6480   -5.1449    1.6439 H   0  0  0  0  0  0
   -0.8747   -7.4418    0.7379 H   0  0  0  0  0  0
   -1.9628   -7.4293    2.1000 H   0  0  0  0  0  0
   -2.9321   -8.6619    0.1502 H   0  0  0  0  0  0
   -3.9251   -7.2992    0.6025 H   0  0  0  0  0  0
   -1.9288   -7.3961   -1.7112 H   0  0  0  0  0  0
   -3.6659   -7.3585   -1.8549 H   0  0  0  0  0  0
   -3.7796   -5.1024   -0.9658 H   0  0  0  0  0  0
   -2.6176   -5.1195   -2.2777 H   0  0  0  0  0  0
    1.4936   -0.1943   -0.0039 C   0  0  0  0  0  0
    2.0723    0.0387    1.4055 C   0  0  0  0  0  0
    3.6155   -0.0138    1.4653 C   0  0  0  0  0  0
    4.3121    1.1474    0.7157 C   0  0  0  0  0  0
    5.1961    1.8684    1.7401 C   0  0  0  0  0  0
    5.4735    0.8224    2.8153 C   0  0  0  0  0  0
    4.1632    0.0402    2.9055 C   0  0  0  0  0  0
    1.8541   -1.1492   -0.3859 H   0  0  0  0  0  0
    1.8900    0.5477   -0.6975 H   0  0  0  0  0  0
    1.7268    0.9994    1.7919 H   0  0  0  0  0  0
    1.6675   -0.7185    2.0793 H   0  0  0  0  0  0
    3.9344   -0.9595    1.0222 H   0  0  0  0  0  0
    4.9242    0.7496   -0.0953 H   0  0  0  0  0  0
    3.6077    1.8472    0.2638 H   0  0  0  0  0  0
    6.1122    2.2595    1.2960 H   0  0  0  0  0  0
    4.6548    2.7114    2.1730 H   0  0  0  0  0  0
    6.2854    0.1641    2.5011 H   0  0  0  0  0  0
    5.7582    1.2701    3.7683 H   0  0  0  0  0  0
    3.4671    0.5527    3.5724 H   0  0  0  0  0  0
    4.3263   -0.9574    3.3155 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 45  1  0  0  0
 37 46  1  0  0  0
 38 42  1  0  0  0
 38 39  1  0  0  0
 38 47  1  0  0  0
 39 40  1  0  0  0
 39 48  1  0  0  0
 39 49  1  0  0  0
 40 41  1  0  0  0
 40 50  1  0  0  0
 40 51  1  0  0  0
 41 42  1  0  0  0
 41 52  1  0  0  0
 41 53  1  0  0  0
 42 54  1  0  0  0
 42 55  1  0  0  0
M  END
> <s_m_entry_id>
8065

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34112.1048916293

> <r_psp_Prime_Solv_GB>
-5191.6209966833

> <r_psp_Prime_Coulomb>
-26467.1669070012

> <r_psp_Prime_vdW>
-4053.22764539876

> <r_psp_Prime_Covalent>
4428.95886973612

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2182.5950044325

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.20067386209

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.667531410331

> <r_psp_Prime_Bond_SGB>
49956.0488112899

> <r_psp_Prime_Angle_Covalent>
2229.87398402504

> <r_psp_Prime_Angle_SGB>
-21646.7170634245

> <r_psp_Prime_Torsion_Covalent>
1732.41735430076

> <r_psp_Prime_NB14_LJ>
4239.64151288493

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25566.2691261284

> <r_psp_Prime_NB14_SGB>
-15618.7562423687

> <r_psp_Prime_NBShort_LJ>
-7877.37996300285

> <r_psp_Prime_NBShort_Lipo>
-2182.5950044325

> <r_psp_Prime_NBShort_Elec>
-53051.3160395845

> <r_psp_Prime_NBShort_SGB>
18014.0014121677

> <r_psp_Prime_NBLong_LJ>
-415.489195280833

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.88000645496

> <r_psp_Prime_NBLong_SGB>
-1166.07359113793

> <r_psp_Prime_Self_SGB>
-34730.1243232098

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
989

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIMl0xW0NIMl1bQ0gyXVtDSDJdW0NIXTFbQ0gyXVtDSDJdYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
39.421848

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,300473336-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
935

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-7.38058860267674

> <r_i_glide_ligand_efficiency>
-0.29522354410707

> <r_i_glide_ligand_efficiency_sa>
-0.863238878780921

> <r_i_glide_ligand_efficiency_ln>
-1.74942067722681

> <r_i_glide_gscore>
-7.38058860267674

> <r_i_glide_evdw>
-32.3760414123535

> <r_i_glide_ecoul>
-1.4265501499176

> <r_i_glide_energy>
-33.8025915622711

> <r_i_glide_einternal>
3.87738370895386

> <r_i_glide_emodel>
-44.9773916650255

> <i_i_glide_confnum>
423

> <i_i_glide_posenum>
137

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
300473336

> <s_rge_R1_s_m_title>
300473336

> <s_rge_R1_s_m_entry_id>
16692

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.386

> <s_rge_R1_s_m_smiles>
[*]CCC1CCCC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
289

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
386

> <r_rge_R1_r_sd_MW>
98.1861

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
0

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
2.989

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CCC1CCCC1

> <i_rge_R1_i_sd_canvasUID>
331

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CCC1CCCC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
7644c295b537c817c4b52b5f7a48f3fca23ce42dab8805e5e1cbd0cf

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-42.1251969104051

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.33690241576551

> <r_psp_MMGBSA_dG_Bind_Covalent>
9.93589298110783

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.10306877890946

> <r_psp_MMGBSA_dG_Bind_Lipo>
-29.4573374358365

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
22.1515758650439

> <r_psp_MMGBSA_dG_Bind_vdW>
-40.3153571259572

> <r_psp_Lig_Strain_Energy>
14.8958481472248

> <r_psp_Lig_Strain_Coulomb>
0.000918596671514393

> <r_psp_Lig_Strain_Covalent>
9.93609384922193

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.201194722161214

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.433964826123685

> <r_psp_Lig_Strain_vdW>
5.19160580529379

> <r_psp_Ligand_Energy>
25.2713460149294

> <r_psp_Ligand_Coulomb>
-3.9141906424291

> <r_psp_Ligand_Covalent>
28.6164509336067

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.61303465918204

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-7.22079218575566

> <r_psp_Ligand_vdW>
10.4029125686895

> <r_psp_Complex_Energy>
-34112.1048916293

> <r_psp_Complex_Coulomb>
-26467.1669070012

> <r_psp_Complex_Covalent>
4428.95886973612

> <r_psp_Complex_Hbond>
-550.20067386209

> <r_psp_Complex_Lipo>
-2182.5950044325

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5191.6209966833

> <r_psp_Complex_vdW>
-4053.22764539876

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-57.021045057576

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.33782101247925

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.103068778909233

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-29.6585321579928

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
22.5855406911696

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-45.5069629312557

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.6850078764162

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.5275118146243

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.98493405804876

> <r_i_glide_lipo>
-4.79400630098112

> <r_i_glide_hbond>
-0.0384045973882777

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.63262533451472

> <r_i_glide_erotb>
0.990421325534327

> <r_i_glide_esite>
-0.0731891022216468

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2312

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   338.492

> <r_qp_dipole>
     5.948

> <r_qp_SASA>
   691.209

> <r_qp_FOSA>
   475.398

> <r_qp_FISA>
    47.161

> <r_qp_PISA>
   168.651

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1213.718

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0291496

> <r_qp_ACxDN^.5/SA>
   0.0051150

> <r_qp_glob>
   0.7960997

> <r_qp_QPpolrz>
    40.819

> <r_qp_QPlogPC16>
    11.504

> <r_qp_QPlogPoct>
    17.464

> <r_qp_QPlogPw>
     7.139

> <r_qp_QPlogPo/w>
     5.494

> <r_qp_QPlogS>
    -6.901

> <r_qp_CIQPlogS>
    -5.432

> <r_qp_QPlogHERG>
    -5.636

> <r_qp_QPPCaco>
  3537.341

> <r_qp_QPlogBB>
    -0.234

> <r_qp_QPPMDCK>
  1938.228

> <r_qp_QPlogKp>
    -1.315

> <r_qp_IP(eV)>
     8.373

> <r_qp_EA(eV)>
     0.388

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     1.113

> <i_qp_HumanOralAbsorption>
1

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    48.711

> <i_qp_#NandO>
3

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
11

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.002062175373141

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,300474033
                    3D
 Structure written by MMmdl.
 47 49  0  0  1  0            999 V2000
   -3.2311   -1.6786   -0.0241 C   0  0  0  0  0  0
   -2.1231   -0.8240   -0.0115 C   0  0  0  0  0  0
   -0.7917   -1.2982    0.1533 C   0  0  0  0  0  0
   -0.5891   -2.6816    0.3080 C   0  0  0  0  0  0
   -1.6900   -3.5360    0.2970 C   0  0  0  0  0  0
   -2.9812   -3.0417    0.1341 C   0  0  0  0  0  0
    0.0799   -0.1520    0.1104 C   0  0  0  0  0  0
   -0.7327    0.9838   -0.0575 C   0  0  0  0  0  0
   -2.0356    0.5423   -0.1426 N   0  0  0  0  0  0
   -0.4209    2.3946   -0.1790 C   0  0  0  0  0  0
    0.8703    2.7148    0.0207 N   0  0  0  0  0  0
   -1.2946    3.2203   -0.4536 O   0  0  0  0  0  0
    1.4476    4.0599   -0.0191 C   0  0  0  0  0  0
    1.2952    4.8372   -1.3556 C   0  0  0  0  0  0
    1.9764    6.2198   -1.3418 C   0  0  0  0  0  0
    1.5636    7.0603   -0.1219 C   0  0  0  0  0  0
    1.8383    6.3114    1.1925 C   0  0  0  0  0  0
    1.1612    4.9272    1.2326 C   0  0  0  0  0  0
   -4.2381   -1.3088   -0.1503 H   0  0  0  0  0  0
    0.4063   -3.0822    0.4312 H   0  0  0  0  0  0
   -1.5394   -4.5991    0.4153 H   0  0  0  0  0  0
   -3.8113   -3.7330    0.1288 H   0  0  0  0  0  0
   -2.8022    1.1856   -0.2793 H   0  0  0  0  0  0
    1.4240    2.0263    0.5094 H   0  0  0  0  0  0
    2.5186    3.8542    0.0303 H   0  0  0  0  0  0
    1.6896    4.2458   -2.1833 H   0  0  0  0  0  0
    0.2374    5.0017   -1.5625 H   0  0  0  0  0  0
    3.0597    6.0894   -1.3412 H   0  0  0  0  0  0
    1.7377    6.7583   -2.2599 H   0  0  0  0  0  0
    2.1005    8.0097   -0.1267 H   0  0  0  0  0  0
    0.5030    7.3082   -0.1884 H   0  0  0  0  0  0
    2.9151    6.1894    1.3190 H   0  0  0  0  0  0
    1.5017    6.9118    2.0387 H   0  0  0  0  0  0
    0.0844    5.0842    1.3139 H   0  0  0  0  0  0
    1.4722    4.4002    2.1357 H   0  0  0  0  0  0
    1.7145   -2.0077   -2.1739 F   0  0  0  0  0  0
    1.9150   -0.6914   -2.2405 C   0  0  0  0  0  0
    0.8284   -0.1163   -2.7561 F   0  0  0  0  0  0
    2.3629   -0.0802   -0.8974 C   0  0  0  0  0  0
    1.4466   -0.2956    0.2288 N   0  0  0  0  0  0
    2.0503   -0.0581    1.5352 C   0  0  0  0  0  0
    2.6996   -0.5474   -2.9835 H   0  0  0  0  0  0
    3.3475   -0.4774   -0.6473 H   0  0  0  0  0  0
    2.4988    0.9905   -1.0469 H   0  0  0  0  0  0
    1.5979   -0.6835    2.3055 H   0  0  0  0  0  0
    2.0551    0.9992    1.8006 H   0  0  0  0  0  0
    3.0999   -0.3535    1.5182 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 42  1  0  0  0
 39 40  1  0  0  0
 39 43  1  0  0  0
 39 44  1  0  0  0
 40 41  1  0  0  0
 41 45  1  0  0  0
 41 46  1  0  0  0
 41 47  1  0  0  0
M  END
> <s_m_entry_id>
7607

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34112.6949565722

> <r_psp_Prime_Solv_GB>
-5189.09026786025

> <r_psp_Prime_Coulomb>
-26470.0733627817

> <r_psp_Prime_vdW>
-4056.64526123385

> <r_psp_Prime_Covalent>
4421.25222216656

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2171.78568846423

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.100064411169

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.927417348576

> <r_psp_Prime_Bond_SGB>
49962.9400316226

> <r_psp_Prime_Angle_Covalent>
2223.16972635506

> <r_psp_Prime_Angle_SGB>
-21648.9603753038

> <r_psp_Prime_Torsion_Covalent>
1730.15507846292

> <r_psp_Prime_NB14_LJ>
4238.46424875221

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25544.5851340516

> <r_psp_Prime_NB14_SGB>
-15617.8660784496

> <r_psp_Prime_NBShort_LJ>
-7880.50705000958

> <r_psp_Prime_NBShort_Lipo>
-2171.78568846423

> <r_psp_Prime_NBShort_Elec>
-53030.8830366752

> <r_psp_Prime_NBShort_SGB>
18011.6663419769

> <r_psp_Prime_NBLong_LJ>
-414.602459976483

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.22453984184

> <r_psp_Prime_NBLong_SGB>
-1161.88988549693

> <r_psp_Prime_Self_SGB>
-34734.9803022093

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
531

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oW0NIM10pW0NIMl1bQ0hdKEYpRiljKFtuSF0yKUMoPU8pW05IXVtDSF0zW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTM=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
33.529096

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,300474033-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2348

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.09424378087264

> <r_i_glide_ligand_efficiency>
-0.33726015753636

> <r_i_glide_ligand_efficiency_sa>
-0.972826633546683

> <r_i_glide_ligand_efficiency_ln>
-1.93732395740783

> <r_i_glide_gscore>
-8.09424378087264

> <r_i_glide_evdw>
-36.1681480407715

> <r_i_glide_ecoul>
-0.716320753097534

> <r_i_glide_energy>
-36.884468793869

> <r_i_glide_einternal>
4.96012496948242

> <r_i_glide_emodel>
-50.2618461402405

> <i_i_glide_confnum>
155

> <i_i_glide_posenum>
240

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
300474033

> <s_rge_R1_s_m_title>
300474033

> <s_rge_R1_s_m_entry_id>
17918

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.968

> <s_rge_R1_s_m_smiles>
[*]N(C)CC(F)F

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
800

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
968

> <r_rge_R1_r_sd_MW>
95.0912

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
12.03

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.2973

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
FC(F)CNC

> <i_rge_R1_i_sd_canvasUID>
909

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
FC(F)CNC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
2c411537a065e9c84c88e550e10eb2f87f1338f02e1f1b43bca3fa9c

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-42.2987751660694

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-7.81915550492704

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.35632508703566

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00245932798782178

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.0863733597839

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
26.7693822597585

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.5164943200766

> <r_psp_Lig_Strain_Energy>
5.41476755943053

> <r_psp_Lig_Strain_Coulomb>
-1.93561151262663

> <r_psp_Lig_Strain_Covalent>
5.35652595514915

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0204579770430551

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.365913763663329

> <r_psp_Lig_Strain_vdW>
1.60748137620162

> <r_psp_Ligand_Energy>
24.8548593276382

> <r_psp_Ligand_Coulomb>
-3.33839333379529

> <r_psp_Ligand_Covalent>
25.4893712581132

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.17468276697076

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.30786975742315

> <r_psp_Ligand_vdW>
13.1864339277142

> <r_psp_Complex_Energy>
-34112.6949565722

> <r_psp_Complex_Coulomb>
-26470.0733627817

> <r_psp_Complex_Covalent>
4421.25222216656

> <r_psp_Complex_Hbond>
-550.100064411169

> <r_psp_Complex_Lipo>
-2171.78568846423

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.09026786025

> <r_psp_Complex_vdW>
-4056.64526123385

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-47.7135427254543

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.88354399233867

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00245932798759441

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.1068313368219

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
26.403468496097

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.1239756962832

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.76244896525289

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.64367344787934

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.1240378615578

> <r_i_glide_lipo>
-4.26220523465917

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.75507112590596

> <r_i_glide_erotb>
0.83888809469569

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1743

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   335.396

> <r_qp_dipole>
     4.419

> <r_qp_SASA>
   586.446

> <r_qp_FOSA>
   325.975

> <r_qp_FISA>
    48.474

> <r_qp_PISA>
   157.061

> <r_qp_WPSA>
    54.935

> <r_qp_volume>
  1057.745

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0184640

> <r_qp_ACxDN^.5/SA>
   0.0084402

> <r_qp_glob>
   0.8560998

> <r_qp_QPpolrz>
    35.108

> <r_qp_QPlogPC16>
     9.618

> <r_qp_QPlogPoct>
    16.336

> <r_qp_QPlogPw>
     8.042

> <r_qp_QPlogPo/w>
     3.797

> <r_qp_QPlogS>
    -3.907

> <r_qp_CIQPlogS>
    -3.984

> <r_qp_QPlogHERG>
    -5.336

> <r_qp_QPPCaco>
   857.270

> <r_qp_QPlogBB>
     0.415

> <r_qp_QPPMDCK>
   926.559

> <r_qp_QPlogKp>
    -3.538

> <r_qp_IP(eV)>
     8.330

> <r_qp_EA(eV)>
     0.469

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.579

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
    54.935

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    46.752

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0120335861386584

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,300491492
                    3D
 Structure written by MMmdl.
 52 55  0  0  1  0            999 V2000
   -3.4200    1.6441    0.0106 C   0  0  0  0  0  0
   -2.3150    0.7860    0.0104 C   0  0  0  0  0  0
   -0.9685    1.2574    0.0159 C   0  0  0  0  0  0
   -0.7620    2.6519    0.0241 C   0  0  0  0  0  0
   -1.8603    3.5092    0.0237 C   0  0  0  0  0  0
   -3.1595    3.0131    0.0168 C   0  0  0  0  0  0
   -0.1133    0.0870    0.0115 C   0  0  0  0  0  0
   -0.9482   -1.0368    0.0071 C   0  0  0  0  0  0
   -2.2521   -0.5867    0.0061 N   0  0  0  0  0  0
   -0.5832   -2.4441    0.0048 C   0  0  0  0  0  0
   -1.6203   -3.3071   -0.0044 N   0  0  0  0  0  0
    0.5968   -2.7997    0.0119 O   0  0  0  0  0  0
   -1.5350   -4.7697   -0.0036 C   0  0  0  0  0  0
   -2.1269   -5.4011    1.2812 C   0  0  0  0  0  0
   -2.1353   -6.9427    1.2684 C   0  0  0  0  0  0
   -2.7962   -7.5098    0.0017 C   0  0  0  0  0  0
   -2.1410   -6.9446   -1.2687 C   0  0  0  0  0  0
   -2.1333   -5.4032   -1.2842 C   0  0  0  0  0  0
   -4.4339    1.2716    0.0063 H   0  0  0  0  0  0
    0.2296    3.0750    0.0312 H   0  0  0  0  0  0
   -1.7004    4.5775    0.0290 H   0  0  0  0  0  0
   -3.9872    3.7073    0.0167 H   0  0  0  0  0  0
   -3.0350   -1.2238    0.0027 H   0  0  0  0  0  0
   -2.5548   -2.9267   -0.0103 H   0  0  0  0  0  0
   -0.4833   -5.0676   -0.0064 H   0  0  0  0  0  0
   -1.5747   -5.0533    2.1557 H   0  0  0  0  0  0
   -3.1563   -5.0600    1.4043 H   0  0  0  0  0  0
   -1.1098   -7.3093    1.3361 H   0  0  0  0  0  0
   -2.6494   -7.3174    2.1543 H   0  0  0  0  0  0
   -2.7292   -8.5985    0.0025 H   0  0  0  0  0  0
   -3.8605   -7.2690    0.0040 H   0  0  0  0  0  0
   -1.1157   -7.3110   -1.3402 H   0  0  0  0  0  0
   -2.6588   -7.3212   -2.1518 H   0  0  0  0  0  0
   -3.1635   -5.0624   -1.4027 H   0  0  0  0  0  0
   -1.5856   -5.0566   -2.1621 H   0  0  0  0  0  0
    1.2645    0.1063    0.0113 N   0  0  0  0  0  0
    2.1574    1.2530    0.0023 C   0  0  0  0  0  0
    3.6442    0.8417   -0.0572 C   0  0  2  0  0  0
    4.5968    2.0419   -0.2303 C   0  0  0  0  0  0
    4.6605    1.7418   -1.7298 C   0  0  2  0  0  0
    4.0927    0.3486   -1.4497 C   0  0  0  0  0  0
    5.8977    1.8548   -2.3990 O   0  0  0  0  0  0
    1.7698   -0.7688    0.0239 H   0  0  0  0  0  0
    1.9118    1.8843   -0.8527 H   0  0  0  0  0  0
    1.9847    1.8357    0.9078 H   0  0  0  0  0  0
    3.8846    0.1755    0.7734 H   0  0  0  0  0  0
    4.1974    3.0107    0.0729 H   0  0  0  0  0  0
    5.5488    1.9080    0.2864 H   0  0  0  0  0  0
    3.9715    2.3621   -2.3060 H   0  0  0  0  0  0
    4.8500   -0.4358   -1.4006 H   0  0  0  0  0  0
    3.2969   -0.0107   -2.1039 H   0  0  0  0  0  0
    6.5448    1.3187   -1.9347 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 41  1  0  0  0
 38 39  1  0  0  0
 38 46  1  0  0  0
 39 40  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 49  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 42 52  1  0  0  0
M  END
> <s_m_entry_id>
7439

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34126.4963792121

> <r_psp_Prime_Solv_GB>
-5184.65154217931

> <r_psp_Prime_Coulomb>
-26477.7493242177

> <r_psp_Prime_vdW>
-4057.90074216927

> <r_psp_Prime_Covalent>
4418.10692460941

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.49425191986

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.554909347885

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.165218389402

> <r_psp_Prime_Bond_SGB>
49981.0079545891

> <r_psp_Prime_Angle_Covalent>
2224.35192106912

> <r_psp_Prime_Angle_SGB>
-21654.7954464314

> <r_psp_Prime_Torsion_Covalent>
1726.58978515089

> <r_psp_Prime_NB14_LJ>
4238.86767934756

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25544.006339917

> <r_psp_Prime_NB14_SGB>
-15618.6971243334

> <r_psp_Prime_NBShort_LJ>
-7881.90262614717

> <r_psp_Prime_NBShort_Lipo>
-2177.49425191986

> <r_psp_Prime_NBShort_Elec>
-53039.8493895527

> <r_psp_Prime_NBShort_SGB>
18019.1636279426

> <r_psp_Prime_NBLong_LJ>
-414.865795369666

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.09372541806

> <r_psp_Prime_NBLong_SGB>
-1160.92095592445

> <r_psp_Prime_Self_SGB>
-34750.4095980217

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
363

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIMl0xW0NASF0oW09IXSlbQ0gyXVtDQEhdMVtDSDJdW05IXWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
34.876833

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,300491492-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
937

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-8.65976685075709

> <r_i_glide_ligand_efficiency>
-0.346390674030283

> <r_i_glide_ligand_efficiency_sa>
-1.01285247412931

> <r_i_glide_ligand_efficiency_ln>
-2.05262425590059

> <r_i_glide_gscore>
-8.65976685075709

> <r_i_glide_evdw>
-42.3247604370117

> <r_i_glide_ecoul>
-2.65483689308167

> <r_i_glide_energy>
-44.9795973300934

> <r_i_glide_einternal>
3.60013818740845

> <r_i_glide_emodel>
-65.4560091012787

> <i_i_glide_confnum>
340

> <i_i_glide_posenum>
135

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
300491492

> <s_rge_R1_s_m_title>
300491492

> <s_rge_R1_s_m_entry_id>
16693

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.387

> <s_rge_R1_s_m_smiles>
[*]NC[C@@H]1C[C@@H](C1)O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
290

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
387

> <r_rge_R1_r_sd_MW>
101.1469

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
46.25

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.6081

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NC[C@@H]1C[C@@H](C1)O

> <i_rge_R1_i_sd_canvasUID>
332

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NC[C@@H]1C[C@@H](C1)O

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
af23decff8d952547f0074de6b6da9f518b510527466c3b461041e9b

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-45.0462441900381

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.50515412785899

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.59191078855383

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.457304264704362

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.4804543297018

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
32.3934744460257

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.5887167022611

> <r_psp_Lig_Strain_Energy>
4.26397861736729

> <r_psp_Lig_Strain_Coulomb>
0.0731354314483816

> <r_psp_Lig_Strain_Covalent>
2.59211165666725

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.00778847013518935

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.211046725560436

> <r_psp_Lig_Strain_vdW>
1.39547327382638

> <r_psp_Ligand_Energy>
13.8009057116897

> <r_psp_Ligand_Coulomb>
-12.3283561468104

> <r_psp_Ligand_Covalent>
25.1084879994462

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.48916525267488

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.4932362627474

> <r_psp_Ligand_vdW>
13.0031753744762

> <r_psp_Complex_Energy>
-34126.4963792121

> <r_psp_Complex_Coulomb>
-26477.7493242177

> <r_psp_Complex_Covalent>
4418.10692460941

> <r_psp_Complex_Hbond>
-550.554909347885

> <r_psp_Complex_Lipo>
-2177.49425191986

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5184.65154217931

> <r_psp_Complex_vdW>
-4057.90074216927

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.3102228073549

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.57828955934747

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.457304264704135

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.4726658595619

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
32.1824277204669

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.9841899760922

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.80184976760153

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.70277465140229

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.677309800045

> <r_i_glide_lipo>
-4.99309053758693

> <r_i_glide_hbond>
-0.198709552854455

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.92875067392033

> <r_i_glide_erotb>
0.975247469417461

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
779

> <s_rge_R1_s_st_AtomNumChirality_1>
3_ANR_2_4_6_12

> <s_rge_R1_s_st_AtomNumChirality_2>
5_ANS_4_6_7_15

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   341.452

> <r_qp_dipole>
     4.362

> <r_qp_SASA>
   683.361

> <r_qp_FOSA>
   397.713

> <r_qp_FISA>
   113.468

> <r_qp_PISA>
   172.180

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1180.404

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0161201

> <r_qp_ACxDN^.5/SA>
   0.0106453

> <r_qp_glob>
   0.7904391

> <r_qp_QPpolrz>
    38.877

> <r_qp_QPlogPC16>
    11.910

> <r_qp_QPlogPoct>
    19.246

> <r_qp_QPlogPw>
    10.514

> <r_qp_QPlogPo/w>
     3.412

> <r_qp_QPlogS>
    -4.631

> <r_qp_CIQPlogS>
    -3.484

> <r_qp_QPlogHERG>
    -6.470

> <r_qp_QPPCaco>
   207.386

> <r_qp_QPlogBB>
    -0.610

> <r_qp_QPPMDCK>
    99.942

> <r_qp_QPlogKp>
    -4.491

> <r_qp_IP(eV)>
     7.380

> <r_qp_EA(eV)>
     0.210

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.574

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    88.392

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    83.090

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000258119004720425

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,300504273
                    3D
 Structure written by MMmdl.
 52 55  0  0  1  0            999 V2000
    2.4760    4.3600    2.5494 C   0  0  0  0  0  0
    2.6850    3.1656    1.8511 C   0  0  0  0  0  0
    1.6170    2.3467    1.3757 C   0  0  0  0  0  0
    0.2996    2.7744    1.6417 C   0  0  0  0  0  0
    0.0877    3.9626    2.3374 C   0  0  0  0  0  0
    1.1545    4.7375    2.7783 C   0  0  0  0  0  0
    2.2252    1.2124    0.7042 C   0  0  0  0  0  0
    3.6131    1.3696    0.8034 C   0  0  0  0  0  0
    3.8536    2.5414    1.4891 N   0  0  0  0  0  0
    4.6672    0.4967    0.3126 C   0  0  0  0  0  0
    5.9250    0.9419    0.5132 N   0  0  0  0  0  0
    4.4090   -0.5666   -0.2541 O   0  0  0  0  0  0
    7.1535    0.2433    0.1290 C   0  0  0  0  0  0
    8.3786    1.1849    0.0350 C   0  0  0  0  0  0
    9.6860    0.4642   -0.3484 C   0  0  0  0  0  0
    9.9629   -0.7538    0.5472 C   0  0  0  0  0  0
    8.7772   -1.7320    0.5387 C   0  0  0  0  0  0
    7.4521   -1.0504    0.9335 C   0  0  0  0  0  0
    3.2961    4.9682    2.9016 H   0  0  0  0  0  0
   -0.5568    2.2005    1.3294 H   0  0  0  0  0  0
   -0.9226    4.2872    2.5400 H   0  0  0  0  0  0
    0.9532    5.6530    3.3148 H   0  0  0  0  0  0
    4.7911    2.8630    1.6810 H   0  0  0  0  0  0
    6.0517    1.7869    1.0495 H   0  0  0  0  0  0
    6.9992   -0.0928   -0.8997 H   0  0  0  0  0  0
    8.1855    1.9839   -0.6824 H   0  0  0  0  0  0
    8.5327    1.6608    1.0049 H   0  0  0  0  0  0
    9.6284    0.1414   -1.3891 H   0  0  0  0  0  0
   10.5226    1.1620   -0.2942 H   0  0  0  0  0  0
   10.8674   -1.2632    0.2125 H   0  0  0  0  0  0
   10.1587   -0.4224    1.5683 H   0  0  0  0  0  0
    8.6751   -2.1660   -0.4573 H   0  0  0  0  0  0
    8.9795   -2.5659    1.2119 H   0  0  0  0  0  0
    7.5059   -0.8005    1.9943 H   0  0  0  0  0  0
    6.6383   -1.7679    0.8204 H   0  0  0  0  0  0
    0.5219   -0.5680   -2.4562 O   0  0  0  0  0  0
   -0.2175   -0.9329   -1.3044 C   0  0  0  0  0  0
    0.1190   -0.0802   -0.0553 C   0  0  2  0  0  0
    1.5521    0.1776    0.0859 N   0  0  0  0  0  0
   -0.5868   -0.6649    1.1988 C   0  0  0  0  0  0
   -0.0430   -1.9027    1.8736 C   0  0  0  0  0  0
   -0.0195   -0.5723    2.6002 C   0  0  0  0  0  0
    0.2645   -1.1430   -3.1805 H   0  0  0  0  0  0
   -1.2719   -0.8118   -1.5561 H   0  0  0  0  0  0
   -0.0650   -1.9947   -1.1064 H   0  0  0  0  0  0
   -0.3301    0.8882   -0.2682 H   0  0  0  0  0  0
    2.0953   -0.5890   -0.2861 H   0  0  0  0  0  0
   -1.6715   -0.5987    1.1046 H   0  0  0  0  0  0
   -0.7489   -2.6702    2.1915 H   0  0  0  0  0  0
    0.8951   -2.3259    1.5131 H   0  0  0  0  0  0
    0.9425   -0.0938    2.7775 H   0  0  0  0  0  0
   -0.7145   -0.4050    3.4231 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 46  1  0  0  0
 39 47  1  0  0  0
 40 42  1  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 41 42  1  0  0  0
 41 49  1  0  0  0
 41 50  1  0  0  0
 42 51  1  0  0  0
 42 52  1  0  0  0
M  END
> <s_m_entry_id>
7438

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34036.5718534177

> <r_psp_Prime_Solv_GB>
-5193.81727424177

> <r_psp_Prime_Coulomb>
-26446.1596340118

> <r_psp_Prime_vdW>
-3999.57438861113

> <r_psp_Prime_Covalent>
4433.8784271641

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2182.02298703378

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.30584686381

> <r_psp_Prime_Packing>
-58.1622582591475

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
469.169572951276

> <r_psp_Prime_Bond_SGB>
49975.0683248515

> <r_psp_Prime_Angle_Covalent>
2233.34301843075

> <r_psp_Prime_Angle_SGB>
-21644.6124064627

> <r_psp_Prime_Torsion_Covalent>
1731.36583578208

> <r_psp_Prime_NB14_LJ>
4242.51622798588

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25611.1061534155

> <r_psp_Prime_NB14_SGB>
-15636.7857992654

> <r_psp_Prime_NBShort_LJ>
-7826.53773269379

> <r_psp_Prime_NBShort_Lipo>
-2182.02298703378

> <r_psp_Prime_NBShort_Elec>
-53074.3822858147

> <r_psp_Prime_NBShort_SGB>
18022.8903735825

> <r_psp_Prime_NBLong_LJ>
-415.552883903214

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.11649838735

> <r_psp_Prime_NBLong_SGB>
-1165.30926320895

> <r_psp_Prime_Self_SGB>
-34745.0685037387

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
362

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtOSF1bQ0BASF0oW0NIMl1bT0hdKVtDSF0zW0NIMl1bQ0gyXTMpYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
40.416996

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,300504273-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
943

> <i_i_glide_rotatable_bonds>
8

> <r_i_docking_score>
-4.82916389724848

> <r_i_glide_ligand_efficiency>
-0.193166555889939

> <r_i_glide_ligand_efficiency_sa>
-0.564822435245638

> <r_i_glide_ligand_efficiency_ln>
-1.14465656201183

> <r_i_glide_gscore>
-4.82916389724848

> <r_i_glide_evdw>
-15.2892618179321

> <r_i_glide_ecoul>
1.00389039516449

> <r_i_glide_energy>
-14.2853714227676

> <r_i_glide_einternal>
6.41909599304199

> <r_i_glide_emodel>
-15.0771046796263

> <i_i_glide_confnum>
131

> <i_i_glide_posenum>
298

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
300504273

> <s_rge_R1_s_m_title>
300504273

> <s_rge_R1_s_m_entry_id>
16696

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.388

> <s_rge_R1_s_m_smiles>
[*]N[C@@H](CO)C1CC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
291

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
388

> <r_rge_R1_r_sd_MW>
101.1469

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
46.25

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.3381

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OC[C@H](N)C1CC1

> <i_rge_R1_i_sd_canvasUID>
333

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OC[C@H](N)C1CC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
eed7fb5f4e8e428f8b4c2ba340d5968f17eb99c168a29c296adedeeb

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
17.4893637643327

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-0.234239989873458

> <r_psp_MMGBSA_dG_Bind_Covalent>
17.774478850135

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.208241780628668

> <r_psp_MMGBSA_dG_Bind_Lipo>
-29.1078391926712

> <r_psp_MMGBSA_dG_Bind_Packing>
-2.31761583193858

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
19.5479916216636

> <r_psp_MMGBSA_dG_Bind_vdW>
12.0348300877367

> <r_psp_Lig_Strain_Energy>
26.7383499101035

> <r_psp_Lig_Strain_Coulomb>
-2.7393617117533

> <r_psp_Lig_Strain_Covalent>
17.7746797182482

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.375978104853035

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.82024082061227

> <r_psp_Lig_Strain_vdW>
11.2587691878495

> <r_psp_Ligand_Energy>
41.1898235517731

> <r_psp_Ligand_Coulomb>
12.9904199210591

> <r_psp_Ligand_Covalent>
25.6974224925527

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.3905155036241

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-6.81348550084002

> <r_psp_Ligand_vdW>
11.7059821426254

> <r_psp_Complex_Energy>
-34036.5718534177

> <r_psp_Complex_Coulomb>
-26446.1596340118

> <r_psp_Complex_Covalent>
4433.8784271641

> <r_psp_Complex_Hbond>
-550.30584686381

> <r_psp_Complex_Lipo>
-2182.02298703378

> <r_psp_Complex_Packing>
-58.1622582591475

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5193.81727424177

> <r_psp_Complex_vdW>
-3999.57438861113

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-9.24898614572157

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
2.5051217218388

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.208241780628441

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-28.7318610878133

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-2.31761583193863

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
18.7277508010529

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
0.77606089988285

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
0.699574550573307

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
1.04936182585996

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
4.14550332608546

> <r_i_glide_lipo>
-3.69701552692542

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.63273215217322

> <r_i_glide_erotb>
1.13778871432037

> <r_i_glide_esite>
-0.023325400848275

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2475

> <s_rge_R1_s_st_Chirality_1>
3_R_4_2_5_11

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   341.452

> <r_qp_dipole>
     2.112

> <r_qp_SASA>
   661.910

> <r_qp_FOSA>
   404.683

> <r_qp_FISA>
    99.520

> <r_qp_PISA>
   157.707

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1165.583

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0038268

> <r_qp_ACxDN^.5/SA>
   0.0109903

> <r_qp_glob>
   0.8092111

> <r_qp_QPpolrz>
    37.504

> <r_qp_QPlogPC16>
    11.542

> <r_qp_QPlogPoct>
    18.545

> <r_qp_QPlogPw>
    10.049

> <r_qp_QPlogPo/w>
     3.411

> <r_qp_QPlogS>
    -4.096

> <r_qp_CIQPlogS>
    -3.549

> <r_qp_QPlogHERG>
    -6.097

> <r_qp_QPPCaco>
   281.221

> <r_qp_QPlogBB>
    -0.473

> <r_qp_QPPMDCK>
   138.904

> <r_qp_QPlogKp>
    -4.189

> <r_qp_IP(eV)>
     7.284

> <r_qp_EA(eV)>
     0.111

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.503

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    90.749

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    80.486

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00177308049355973

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,300507601
                    3D
 Structure written by MMmdl.
 49 52  0  0  1  0            999 V2000
   -3.4017    1.7033   -0.0407 C   0  0  0  0  0  0
   -2.3069    0.8323   -0.0099 C   0  0  0  0  0  0
   -0.9557    1.2887    0.0267 C   0  0  0  0  0  0
   -0.7334    2.6809    0.0313 C   0  0  0  0  0  0
   -1.8214    3.5507   -0.0010 C   0  0  0  0  0  0
   -3.1256    3.0692   -0.0359 C   0  0  0  0  0  0
   -0.1138    0.1091    0.0516 C   0  0  0  0  0  0
   -0.9608   -1.0053    0.0296 C   0  0  0  0  0  0
   -2.2593   -0.5413   -0.0066 N   0  0  0  0  0  0
   -0.6102   -2.4162    0.0433 C   0  0  0  0  0  0
   -1.6523   -3.2723   -0.0033 N   0  0  0  0  0  0
    0.5654   -2.7841    0.0807 O   0  0  0  0  0  0
   -1.5606   -4.7343    0.0141 C   0  0  0  0  0  0
   -1.0912   -5.3441    1.3623 C   0  0  0  0  0  0
   -1.0523   -6.8852    1.3636 C   0  0  0  0  0  0
   -2.3715   -7.5040    0.8741 C   0  0  0  0  0  0
   -2.7580   -6.9665   -0.5133 C   0  0  0  0  0  0
   -2.8283   -5.4267   -0.5433 C   0  0  0  0  0  0
   -4.4196    1.3427   -0.0665 H   0  0  0  0  0  0
    0.2625    3.0928    0.0594 H   0  0  0  0  0  0
   -1.6493    4.6173    0.0018 H   0  0  0  0  0  0
   -3.9451    3.7728   -0.0592 H   0  0  0  0  0  0
   -3.0489   -1.1697   -0.0284 H   0  0  0  0  0  0
   -2.5849   -2.8911    0.0497 H   0  0  0  0  0  0
   -0.7789   -4.9960   -0.7041 H   0  0  0  0  0  0
   -0.1044   -4.9651    1.6312 H   0  0  0  0  0  0
   -1.7759   -5.0247    2.1495 H   0  0  0  0  0  0
   -0.2359   -7.2249    0.7244 H   0  0  0  0  0  0
   -0.8220   -7.2486    2.3658 H   0  0  0  0  0  0
   -2.2819   -8.5904    0.8400 H   0  0  0  0  0  0
   -3.1674   -7.2847    1.5879 H   0  0  0  0  0  0
   -2.0293   -7.3092   -1.2496 H   0  0  0  0  0  0
   -3.7166   -7.3872   -0.8194 H   0  0  0  0  0  0
   -3.6880   -5.1219    0.0557 H   0  0  0  0  0  0
   -3.0215   -5.0948   -1.5646 H   0  0  0  0  0  0
    4.4973   -0.0888    2.4135 N   0  0  0  0  0  0
    4.1233    0.3100    1.3936 C   0  0  0  0  0  0
    3.6477    0.8173    0.0950 C   0  0  0  0  0  0
    2.1704    1.2481    0.0928 C   0  0  0  0  0  0
    1.2636    0.1125    0.0891 N   0  0  0  0  0  0
    4.2207    0.2168   -1.1702 C   0  0  0  0  0  0
    4.6151    1.6150   -0.7517 C   0  0  0  0  0  0
    1.9721    1.8663    0.9690 H   0  0  0  0  0  0
    1.9626    1.8505   -0.7925 H   0  0  0  0  0  0
    1.7575   -0.7688    0.1200 H   0  0  0  0  0  0
    4.9567   -0.5831   -1.0838 H   0  0  0  0  0  0
    3.5737    0.0962   -2.0398 H   0  0  0  0  0  0
    4.2439    2.4563   -1.3380 H   0  0  0  0  0  0
    5.6264    1.7817   -0.3797 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  3  0  0  0
 37 38  1  0  0  0
 38 42  1  0  0  0
 38 39  1  0  0  0
 38 41  1  0  0  0
 39 40  1  0  0  0
 39 43  1  0  0  0
 39 44  1  0  0  0
 40 45  1  0  0  0
 41 42  1  0  0  0
 41 46  1  0  0  0
 41 47  1  0  0  0
 42 48  1  0  0  0
 42 49  1  0  0  0
M  END
> <s_m_entry_id>
7502

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34093.0749358199

> <r_psp_Prime_Solv_GB>
-5187.88464379278

> <r_psp_Prime_Coulomb>
-26443.8948562557

> <r_psp_Prime_vdW>
-4061.43948324548

> <r_psp_Prime_Covalent>
4422.40808545068

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.83249061637

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.179013372717

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.817429481669

> <r_psp_Prime_Bond_SGB>
49969.4784935885

> <r_psp_Prime_Angle_Covalent>
2221.12268085989

> <r_psp_Prime_Angle_SGB>
-21643.6617399891

> <r_psp_Prime_Torsion_Covalent>
1734.46797510912

> <r_psp_Prime_NB14_LJ>
4238.75600003738

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25601.9558019403

> <r_psp_Prime_NB14_SGB>
-15630.4677760619

> <r_psp_Prime_NBShort_LJ>
-7885.41537824531

> <r_psp_Prime_NBShort_Lipo>
-2175.83249061637

> <r_psp_Prime_NBShort_Elec>
-53064.4704142552

> <r_psp_Prime_NBShort_SGB>
18022.5817051868

> <r_psp_Prime_NBLong_LJ>
-414.780105037551

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.61975605916

> <r_psp_Prime_NBLong_SGB>
-1163.33020700232

> <r_psp_Prime_Self_SGB>
-34742.4851195147

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
426

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtOSF1bQ0gyXUMzKEMjTilbQ0gyXVtDSDJdMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
40.66612

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,300507601-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
944

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-7.69199023719337

> <r_i_glide_ligand_efficiency>
-0.307679609487735

> <r_i_glide_ligand_efficiency_sa>
-0.899660634863245

> <r_i_glide_ligand_efficiency_ln>
-1.82323219656119

> <r_i_glide_gscore>
-7.69199023719337

> <r_i_glide_evdw>
-40.7280082702637

> <r_i_glide_ecoul>
-0.747553169727325

> <r_i_glide_energy>
-41.475561439991

> <r_i_glide_einternal>
1.99580931663513

> <r_i_glide_emodel>
-59.7324570213133

> <i_i_glide_confnum>
243

> <i_i_glide_posenum>
355

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
300507601

> <s_rge_R1_s_m_title>
300507601

> <s_rge_R1_s_m_entry_id>
16697

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.389

> <s_rge_R1_s_m_smiles>
[*]NCC1(C#N)CC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
292

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
389

> <r_rge_R1_r_sd_MW>
96.1304

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
49.81

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.161

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
N#CC1(CN)CC1

> <i_rge_R1_i_sd_canvasUID>
334

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
N#CC1(CN)CC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
6a850a7544dafc701ca0b9d8ab77dbff201ae2c9756f5da4b51727db

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-44.8574640183797

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.99716365813583

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.38656290766357

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.081408289535716

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.866004963395

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
30.5369384218875

> <r_psp_MMGBSA_dG_Bind_vdW>
-49.8363884367732

> <r_psp_Lig_Strain_Energy>
6.21512789111767

> <r_psp_Lig_Strain_Coulomb>
-1.42851974118778

> <r_psp_Lig_Strain_Covalent>
4.38676377577838

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.211935983632493

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
1.21969150635641

> <r_psp_Lig_Strain_vdW>
2.24912833380314

> <r_psp_Ligand_Energy>
47.033568932275

> <r_psp_Ligand_Coulomb>
21.0181213454578

> <r_psp_Ligand_Covalent>
27.614996721603

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.44185331549585

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.8698018520723

> <r_psp_Ligand_vdW>
11.7121060327824

> <r_psp_Complex_Energy>
-34093.0749358199

> <r_psp_Complex_Coulomb>
-26443.8948562557

> <r_psp_Complex_Covalent>
4422.40808545068

> <r_psp_Complex_Hbond>
-550.179013372717

> <r_psp_Complex_Lipo>
-2175.83249061637

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.88464379278

> <r_psp_Complex_vdW>
-4061.43948324548

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-51.0725919094475

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.56864391699128

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.00020086811400688

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0814082895354886

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.6540689797575

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
29.3172469155325

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-52.0855167705809

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.79429856073519

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.69144784110278

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.6325632420767

> <r_i_glide_lipo>
-4.35888661647952

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.18573667732186

> <r_i_glide_erotb>
1.0011664455803

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2138

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   336.436

> <r_qp_dipole>
     7.179

> <r_qp_SASA>
   677.415

> <r_qp_FOSA>
   377.796

> <r_qp_FISA>
   123.049

> <r_qp_PISA>
   176.569

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1169.164

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0440771

> <r_qp_ACxDN^.5/SA>
   0.0083507

> <r_qp_glob>
   0.7923080

> <r_qp_QPpolrz>
    38.470

> <r_qp_QPlogPC16>
    11.668

> <r_qp_QPlogPoct>
    17.984

> <r_qp_QPlogPw>
     8.933

> <r_qp_QPlogPo/w>
     3.573

> <r_qp_QPlogS>
    -5.795

> <r_qp_CIQPlogS>
    -4.631

> <r_qp_QPlogHERG>
    -6.461

> <r_qp_QPPCaco>
   168.237

> <r_qp_QPlogBB>
    -0.706

> <r_qp_QPPMDCK>
    79.715

> <r_qp_QPlogKp>
    -4.652

> <r_qp_IP(eV)>
     7.496

> <r_qp_EA(eV)>
     0.293

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.680

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    87.709

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    85.843

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
1.20231866132494e-005

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,300547801
                    3D
 Structure written by MMmdl.
 52 55  0  0  1  0            999 V2000
   -3.4774    1.7357   -0.4631 C   0  0  0  0  0  0
   -2.3881    0.8661   -0.3402 C   0  0  0  0  0  0
   -1.0423    1.3261   -0.2407 C   0  0  0  0  0  0
   -0.8153    2.7155   -0.2655 C   0  0  0  0  0  0
   -1.8976    3.5843   -0.3878 C   0  0  0  0  0  0
   -3.1986    3.1015   -0.4852 C   0  0  0  0  0  0
   -0.2066    0.1504   -0.1261 C   0  0  0  0  0  0
   -1.0452   -0.9692   -0.1723 C   0  0  0  0  0  0
   -2.3402   -0.5074   -0.2858 N   0  0  0  0  0  0
   -0.7005   -2.3769   -0.0693 C   0  0  0  0  0  0
   -1.7047   -3.2384   -0.3341 N   0  0  0  0  0  0
    0.4415   -2.7371    0.2221 O   0  0  0  0  0  0
   -1.6111   -4.6998   -0.2938 C   0  0  0  0  0  0
   -1.4165   -5.3076    1.1215 C   0  0  0  0  0  0
   -1.3667   -6.8483    1.1306 C   0  0  0  0  0  0
   -2.5554   -7.4764    0.3852 C   0  0  0  0  0  0
   -2.6589   -6.9400   -1.0517 C   0  0  0  0  0  0
   -2.7341   -5.4009   -1.0962 C   0  0  0  0  0  0
   -4.4929    1.3751   -0.5380 H   0  0  0  0  0  0
    0.1806    3.1215   -0.1833 H   0  0  0  0  0  0
   -1.7249    4.6507   -0.4053 H   0  0  0  0  0  0
   -4.0140    3.8040   -0.5782 H   0  0  0  0  0  0
   -3.1280   -1.1377   -0.3231 H   0  0  0  0  0  0
   -2.6280   -2.8648   -0.4960 H   0  0  0  0  0  0
   -0.6986   -4.9567   -0.8381 H   0  0  0  0  0  0
   -0.5060   -4.9223    1.5823 H   0  0  0  0  0  0
   -2.2468   -4.9941    1.7563 H   0  0  0  0  0  0
   -0.4356   -7.1807    0.6689 H   0  0  0  0  0  0
   -1.3397   -7.2116    2.1587 H   0  0  0  0  0  0
   -2.4528   -8.5623    0.3702 H   0  0  0  0  0  0
   -3.4802   -7.2644    0.9238 H   0  0  0  0  0  0
   -1.7936   -7.2750   -1.6258 H   0  0  0  0  0  0
   -3.5321   -7.3683   -1.5453 H   0  0  0  0  0  0
   -3.7005   -5.1022   -0.6861 H   0  0  0  0  0  0
   -2.7166   -5.0709   -2.1362 H   0  0  0  0  0  0
    1.0364    1.1311    2.4141 C   0  0  0  0  0  0
    1.9493    0.5838    1.2910 C   0  0  0  0  0  0
    2.8975   -0.4839    1.8754 C   0  0  0  0  0  0
    2.6819    1.6823    0.4919 C   0  0  0  0  0  0
    2.1216    1.0844   -0.8059 C   0  0  0  0  0  0
    1.2758    0.0914   -0.0030 N   0  3  2  0  0  0
    1.6264    1.5146    3.2473 H   0  0  0  0  0  0
    0.3825    0.3514    2.8067 H   0  0  0  0  0  0
    0.4042    1.9507    2.0773 H   0  0  0  0  0  0
    3.5105   -0.0742    2.6791 H   0  0  0  0  0  0
    3.5770   -0.8817    1.1200 H   0  0  0  0  0  0
    2.3377   -1.3267    2.2835 H   0  0  0  0  0  0
    2.3402    2.6987    0.6917 H   0  0  0  0  0  0
    3.7704    1.6669    0.5649 H   0  0  0  0  0  0
    1.4863    1.7205   -1.4216 H   0  0  0  0  0  0
    2.8202    0.5016   -1.4078 H   0  0  0  0  0  0
    1.5733   -0.8536   -0.2031 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 38 45  1  0  0  0
 38 46  1  0  0  0
 38 47  1  0  0  0
 39 40  1  0  0  0
 39 48  1  0  0  0
 39 49  1  0  0  0
 40 41  1  0  0  0
 40 50  1  0  0  0
 40 51  1  0  0  0
 41 52  1  0  0  0
M  CHG  1  41   1
M  END
> <s_m_entry_id>
7997

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34114.8643804176

> <r_psp_Prime_Solv_GB>
-5338.01941691408

> <r_psp_Prime_Coulomb>
-26354.6926678373

> <r_psp_Prime_vdW>
-4029.63884426218

> <r_psp_Prime_Covalent>
4435.31166512993

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.96622078199

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.294125606252

> <r_psp_Prime_Packing>
-58.1568785853603

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.453318131985

> <r_psp_Prime_Bond_SGB>
49958.3627280534

> <r_psp_Prime_Angle_Covalent>
2232.92217136662

> <r_psp_Prime_Angle_SGB>
-21650.0935580495

> <r_psp_Prime_Torsion_Covalent>
1734.93617563133

> <r_psp_Prime_NB14_LJ>
4240.95503360745

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25568.124076625

> <r_psp_Prime_NB14_SGB>
-15621.3098859963

> <r_psp_Prime_NBShort_LJ>
-7855.37551806537

> <r_psp_Prime_NBShort_Lipo>
-2178.96622078199

> <r_psp_Prime_NBShort_Elec>
-53029.0790958258

> <r_psp_Prime_NBShort_SGB>
17975.5673118909

> <r_psp_Prime_NBLong_LJ>
-415.218359804262

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1106.26235136345

> <r_psp_Prime_NBLong_SGB>
-1270.42525883585

> <r_psp_Prime_Self_SGB>
-34730.1207539768

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
921

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4zW0NIMl1bQ0gyXUMzKFtDSDNdKVtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_epik_Ionization_Penalty>
  0.0038

> <r_epik_Ionization_Penalty_Charging>
  0.0038

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.1177

> <r_epik_Charging_Adjusted_Penalty>
0.121493900755025

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
41.756232

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,300547801-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1686

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-7.2549096467429

> <r_i_glide_ligand_efficiency>
-0.302287901947621

> <r_i_glide_ligand_efficiency_sa>
-0.871949192462468

> <r_i_glide_ligand_efficiency_ln>
-1.73643278457681

> <r_i_glide_gscore>
-7.3726096467429

> <r_i_glide_evdw>
-25.0866832733154

> <r_i_glide_ecoul>
-3.15111517906189

> <r_i_glide_energy>
-28.2377984523773

> <r_i_glide_einternal>
4.93398427963257

> <r_i_glide_emodel>
-35.2972978828851

> <i_i_glide_confnum>
39

> <i_i_glide_posenum>
336

> <r_i_glide_eff_state_penalty>
0.1177

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
300547801

> <s_rge_R1_s_m_title>
300547801

> <s_rge_R1_s_m_entry_id>
17388

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.727

> <s_rge_R1_s_m_smiles>
[*]N1CCC1(C)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
588

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
727

> <r_rge_R1_r_sd_MW>
85.1475

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
12.03

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.2477

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC1(C)CCN1

> <i_rge_R1_i_sd_canvasUID>
668

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC1(C)CCN1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
c2c63e37187537173edcee4810c4b734dc10203f917f26fce89165cf

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-40.9839199934941

> <r_psp_MMGBSA_dG_Bind_Coulomb>
103.951599292574

> <r_psp_MMGBSA_dG_Bind_Covalent>
12.5923080268758

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.196520523071399

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.6820049072412

> <r_psp_MMGBSA_dG_Bind_Packing>
-2.31223615815141

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-109.499495910498

> <r_psp_MMGBSA_dG_Bind_vdW>
-18.8375698138907

> <r_psp_Lig_Strain_Energy>
19.5847616760861

> <r_psp_Lig_Strain_Coulomb>
-0.344840024599286

> <r_psp_Lig_Strain_Covalent>
12.5925088949909

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.170540528017544

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.246143889365428

> <r_psp_Lig_Strain_vdW>
7.2614894443466

> <r_psp_Ligand_Energy>
21.3705803096629

> <r_psp_Ligand_Coulomb>
0.271546813080171

> <r_psp_Ligand_Covalent>
32.3128312816476

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.75958353727136

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-21.968140640994

> <r_psp_Ligand_vdW>
12.5139263932005

> <r_psp_Complex_Energy>
-34114.8643804176

> <r_psp_Complex_Coulomb>
-26354.6926678373

> <r_psp_Complex_Covalent>
4435.31166512993

> <r_psp_Complex_Hbond>
-550.294125606252

> <r_psp_Complex_Lipo>
-2178.96622078199

> <r_psp_Complex_Packing>
-58.1568785853603

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5338.01941691408

> <r_psp_Complex_vdW>
-4029.63884426218

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-60.5686816695306

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
104.296439317135

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.00020086811400688

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.196520523071172

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.5114643792185

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-2.31223615815146

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-109.745639799861

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-26.0990592582416

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.70766333306225

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.56149499959338

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.80933268398817

> <r_i_glide_lipo>
-3.81721438378794

> <r_i_glide_hbond>
-0.140865516322322

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.29587851656657

> <r_i_glide_erotb>
0.703926985346136

> <r_i_glide_esite>
-0.0955767748871544

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2351

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   325.453

> <r_qp_dipole>
     5.714

> <r_qp_SASA>
   619.562

> <r_qp_FOSA>
   430.220

> <r_qp_FISA>
    43.015

> <r_qp_PISA>
   146.327

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1116.417

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0292428

> <r_qp_ACxDN^.5/SA>
   0.0057065

> <r_qp_glob>
   0.8400360

> <r_qp_QPpolrz>
    38.638

> <r_qp_QPlogPC16>
    10.379

> <r_qp_QPlogPoct>
    16.891

> <r_qp_QPlogPw>
     7.449

> <r_qp_QPlogPo/w>
     4.888

> <r_qp_QPlogS>
    -6.091

> <r_qp_CIQPlogS>
    -4.995

> <r_qp_QPlogHERG>
    -4.818

> <r_qp_QPPCaco>
  3872.484

> <r_qp_QPlogBB>
     0.037

> <r_qp_QPPMDCK>
  2137.456

> <r_qp_QPlogKp>
    -1.605

> <r_qp_IP(eV)>
     8.358

> <r_qp_EA(eV)>
     0.427

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.983

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    53.545

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0065642890526551

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,300548931
                    3D
 Structure written by MMmdl.
 51 53  0  0  1  0            999 V2000
    2.4599    4.2966    2.7406 C   0  0  0  0  0  0
    2.6492    3.1657    1.9389 C   0  0  0  0  0  0
    1.5678    2.4179    1.3830 C   0  0  0  0  0  0
    0.2578    2.8557    1.6694 C   0  0  0  0  0  0
    0.0657    3.9805    2.4687 C   0  0  0  0  0  0
    1.1452    4.6841    2.9905 C   0  0  0  0  0  0
    2.1575    1.3339    0.6183 C   0  0  0  0  0  0
    3.5479    1.4521    0.7384 C   0  0  0  0  0  0
    3.8075    2.5525    1.5273 N   0  0  0  0  0  0
    4.5877    0.6103    0.1677 C   0  0  0  0  0  0
    5.8527    0.9571    0.4853 N   0  0  0  0  0  0
    4.3112   -0.3622   -0.5368 O   0  0  0  0  0  0
    7.0668    0.2660    0.0445 C   0  0  0  0  0  0
    7.3891    0.4045   -1.4675 C   0  0  0  0  0  0
    8.6969   -0.2959   -1.8874 C   0  0  0  0  0  0
    9.8865    0.1030   -0.9990 C   0  0  0  0  0  0
    9.5811   -0.1475    0.4864 C   0  0  0  0  0  0
    8.2912    0.5614    0.9445 C   0  0  0  0  0  0
    3.2897    4.8515    3.1523 H   0  0  0  0  0  0
   -0.6091    2.3406    1.2911 H   0  0  0  0  0  0
   -0.9388    4.3121    2.6875 H   0  0  0  0  0  0
    0.9591    5.5524    3.6055 H   0  0  0  0  0  0
    4.7499    2.8359    1.7518 H   0  0  0  0  0  0
    5.9986    1.8193    0.9883 H   0  0  0  0  0  0
    6.8785   -0.7999    0.1991 H   0  0  0  0  0  0
    6.5692    0.0130   -2.0708 H   0  0  0  0  0  0
    7.4809    1.4639   -1.7121 H   0  0  0  0  0  0
    8.5574   -1.3770   -1.8380 H   0  0  0  0  0  0
    8.9204   -0.0685   -2.9305 H   0  0  0  0  0  0
   10.7751   -0.4562   -1.2949 H   0  0  0  0  0  0
   10.1232    1.1571   -1.1531 H   0  0  0  0  0  0
    9.4838   -1.2206    0.6586 H   0  0  0  0  0  0
   10.4219    0.1816    1.0983 H   0  0  0  0  0  0
    8.4815    1.6360    0.9402 H   0  0  0  0  0  0
    8.0759    0.2832    1.9773 H   0  0  0  0  0  0
   -0.3988   -0.6134    1.2089 C   0  0  0  0  0  0
    0.0475    0.0479   -0.1095 C   0  0  1  0  0  0
    1.4682    0.3744   -0.0948 N   0  0  0  0  0  0
   -0.3065   -0.8473   -1.3138 C   0  0  0  0  0  0
    0.0551   -0.1992   -2.5280 O   0  0  0  0  0  0
   -0.2282   -0.9672   -3.6871 C   0  0  0  0  0  0
   -0.5118    0.9706   -0.2519 H   0  0  0  0  0  0
   -1.4713   -0.8098    1.2070 H   0  0  0  0  0  0
   -0.1895    0.0212    2.0702 H   0  0  0  0  0  0
    0.1128   -1.5629    1.3728 H   0  0  0  0  0  0
    2.0048   -0.3305   -0.5810 H   0  0  0  0  0  0
    0.1976   -1.8127   -1.2289 H   0  0  0  0  0  0
   -1.3806   -1.0435   -1.3184 H   0  0  0  0  0  0
    0.0750   -0.4113   -4.5744 H   0  0  0  0  0  0
   -1.2950   -1.1799   -3.7734 H   0  0  0  0  0  0
    0.3185   -1.9114   -3.6817 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 42  1  0  0  0
 38 46  1  0  0  0
 39 40  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 41 49  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
M  END
> <s_m_entry_id>
7618

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34096.7299775764

> <r_psp_Prime_Solv_GB>
-5198.55366345501

> <r_psp_Prime_Coulomb>
-26458.4058028385

> <r_psp_Prime_vdW>
-4046.21022863056

> <r_psp_Prime_Covalent>
4432.77658418431

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.33126680612

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.346799287516

> <r_psp_Prime_Packing>
-57.2509091825812

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.078122170417

> <r_psp_Prime_Bond_SGB>
49964.2570460008

> <r_psp_Prime_Angle_Covalent>
2225.7460708302

> <r_psp_Prime_Angle_SGB>
-21647.6931111034

> <r_psp_Prime_Torsion_Covalent>
1739.95239118369

> <r_psp_Prime_NB14_LJ>
4240.09245682138

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25574.9139250963

> <r_psp_Prime_NB14_SGB>
-15625.3363630309

> <r_psp_Prime_NBShort_LJ>
-7871.06510377563

> <r_psp_Prime_NBShort_Lipo>
-2178.33126680612

> <r_psp_Prime_NBShort_Elec>
-53049.9574891678

> <r_psp_Prime_NBShort_SGB>
18017.4328358577

> <r_psp_Prime_NBLong_LJ>
-415.237581676311

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.63776123299

> <r_psp_Prime_NBLong_SGB>
-1170.38836462323

> <r_psp_Prime_Self_SGB>
-34736.8257065561

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
542

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtOSF1bQ0BIXShbQ0gzXSlbQ0gyXU9bQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF0zW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTM=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
36.499184

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,300548931-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2353

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-5.96361027650602

> <r_i_glide_ligand_efficiency>
-0.248483761521084

> <r_i_glide_ligand_efficiency_sa>
-0.716751195805013

> <r_i_glide_ligand_efficiency_ln>
-1.42736559141206

> <r_i_glide_gscore>
-5.96361027650602

> <r_i_glide_evdw>
-25.172420501709

> <r_i_glide_ecoul>
0.908667862415314

> <r_i_glide_energy>
-24.2637526392937

> <r_i_glide_einternal>
3.36597728729248

> <r_i_glide_emodel>
-24.617321825862

> <i_i_glide_confnum>
9

> <i_i_glide_posenum>
395

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
300548931

> <s_rge_R1_s_m_title>
300548931

> <s_rge_R1_s_m_entry_id>
17922

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.970

> <s_rge_R1_s_m_smiles>
[*]NC(C)COC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
802

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
970

> <r_rge_R1_r_sd_MW>
89.1362

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
35.25

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.401

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(N)COC

> <i_rge_R1_i_sd_canvasUID>
911

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(N)COC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
b0a02f94550722d02bbf1eec979213ed7ff96dfb31fd83393dc4fe30

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-27.9696950228026

> <r_psp_MMGBSA_dG_Bind_Coulomb>
3.29665211044994

> <r_psp_MMGBSA_dG_Bind_Covalent>
16.1153972752481

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.249194204335026

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.3738841053355

> <r_psp_MMGBSA_dG_Bind_Packing>
-1.40626675537234

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
14.4764530922885

> <r_psp_MMGBSA_dG_Bind_vdW>
-34.8288524356481

> <r_psp_Lig_Strain_Energy>
21.9123913566518

> <r_psp_Lig_Strain_Coulomb>
1.76630347387399

> <r_psp_Lig_Strain_Covalent>
16.1155981433629

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0145020215489984

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.609444421419937

> <r_psp_Lig_Strain_vdW>
4.65443618238389

> <r_psp_Ligand_Energy>
26.4907581802293

> <r_psp_Ligand_Coulomb>
-2.78664100599321

> <r_psp_Ligand_Covalent>
26.2546610876548

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.4327503633028

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-6.47833618470665

> <r_psp_Ligand_vdW>
11.9338246465771

> <r_psp_Complex_Energy>
-34096.7299775764

> <r_psp_Complex_Coulomb>
-26458.4058028385

> <r_psp_Complex_Covalent>
4432.77658418431

> <r_psp_Complex_Hbond>
-550.346799287516

> <r_psp_Complex_Lipo>
-2178.33126680612

> <r_psp_Complex_Packing>
-57.2509091825812

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5198.55366345501

> <r_psp_Complex_vdW>
-4046.21022863056

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.8820863794026

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
1.53034863653374

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.249194204334799

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.3593820837814

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-1.40626675537239

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
15.0858975137098

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-39.4832886180361

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.16540395928344

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.74810593892516

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-6.69443146463083

> <r_i_glide_lipo>
-4.18149315448718

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.6640648732243

> <r_i_glide_erotb>
1.03907400148235

> <r_i_glide_esite>
-0.0348054045537481

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2462

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   329.441

> <r_qp_dipole>
     2.570

> <r_qp_SASA>
   664.722

> <r_qp_FOSA>
   444.725

> <r_qp_FISA>
    55.107

> <r_qp_PISA>
   164.890

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1149.911

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0057437

> <r_qp_ACxDN^.5/SA>
   0.0089356

> <r_qp_glob>
   0.7985485

> <r_qp_QPpolrz>
    37.588

> <r_qp_QPlogPC16>
    10.910

> <r_qp_QPlogPoct>
    16.923

> <r_qp_QPlogPw>
     8.558

> <r_qp_QPlogPo/w>
     3.833

> <r_qp_QPlogS>
    -4.508

> <r_qp_CIQPlogS>
    -3.614

> <r_qp_QPlogHERG>
    -6.304

> <r_qp_QPPCaco>
   741.686

> <r_qp_QPlogBB>
     0.024

> <r_qp_QPPMDCK>
   396.235

> <r_qp_QPlogKp>
    -3.441

> <r_qp_IP(eV)>
     7.292

> <r_qp_EA(eV)>
     0.122

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.596

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    67.766

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00370436097154333

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,300548931
                    3D
 Structure written by MMmdl.
 52 54  0  0  1  0            999 V2000
    6.5231   -0.8222   -1.7356 C   0  0  0  0  0  0
    5.5563   -0.5730   -0.7553 C   0  0  0  0  0  0
    4.2189   -1.0488   -0.8586 C   0  0  0  0  0  0
    3.8621   -1.7974   -1.9938 C   0  0  0  0  0  0
    4.8221   -2.0488   -2.9726 C   0  0  0  0  0  0
    6.1229   -1.5705   -2.8427 C   0  0  0  0  0  0
    3.5040   -0.6110    0.3127 C   0  0  0  0  0  0
    4.4187    0.1051    1.0947 C   0  0  0  0  0  0
    5.6266    0.1229    0.4273 N   0  0  0  0  0  0
    4.1900    0.8178    2.3354 C   0  0  0  0  0  0
    5.3037    1.1052    3.0398 N   0  0  0  0  0  0
    3.0559    1.1403    2.6922 O   0  0  0  0  0  0
    5.3509    1.8125    4.3211 C   0  0  0  0  0  0
    4.7458    1.0378    5.5226 C   0  0  0  0  0  0
    4.8629    1.7871    6.8647 C   0  0  0  0  0  0
    6.2965    2.2655    7.1442 C   0  0  0  0  0  0
    6.8302    3.1265    5.9883 C   0  0  0  0  0  0
    6.7501    2.3967    4.6330 C   0  0  0  0  0  0
    7.5355   -0.4556   -1.6484 H   0  0  0  0  0  0
    2.8576   -2.1762   -2.1115 H   0  0  0  0  0  0
    4.5534   -2.6241   -3.8465 H   0  0  0  0  0  0
    6.8412   -1.7842   -3.6209 H   0  0  0  0  0  0
    6.4324    0.6062    0.7968 H   0  0  0  0  0  0
    6.1772    0.7068    2.7293 H   0  0  0  0  0  0
    4.7173    2.6952    4.2019 H   0  0  0  0  0  0
    3.6965    0.8048    5.3383 H   0  0  0  0  0  0
    5.2665    0.0843    5.6241 H   0  0  0  0  0  0
    4.1916    2.6471    6.8565 H   0  0  0  0  0  0
    4.5205    1.1455    7.6773 H   0  0  0  0  0  0
    6.3240    2.8339    8.0747 H   0  0  0  0  0  0
    6.9494    1.4041    7.2927 H   0  0  0  0  0  0
    6.2573    4.0533    5.9333 H   0  0  0  0  0  0
    7.8611    3.4202    6.1902 H   0  0  0  0  0  0
    7.4753    1.5815    4.6514 H   0  0  0  0  0  0
    7.0600    3.0779    3.8391 H   0  0  0  0  0  0
   -2.4699    0.6816   -0.7262 C   0  0  0  0  0  0
   -0.9434    0.8599   -0.8144 C   0  0  2  0  0  0
   -0.5187    0.8287   -2.2919 N   0  3  0  0  0  0
   -0.1535   -0.1977   -0.0129 C   0  0  0  0  0  0
    1.2485    0.0078   -0.1525 O   0  0  0  0  0  0
    2.0425   -0.9116    0.5827 C   0  0  0  0  0  0
   -0.6578    1.8647   -0.4986 H   0  0  0  0  0  0
   -2.8052    0.7537    0.3092 H   0  0  0  0  0  0
   -2.7901   -0.2919   -1.1015 H   0  0  0  0  0  0
   -3.0050    1.4495   -1.2875 H   0  0  0  0  0  0
   -0.7465   -0.0661   -2.7007 H   0  0  0  0  0  0
   -0.4275   -0.1275    1.0417 H   0  0  0  0  0  0
   -0.4148   -1.2034   -0.3506 H   0  0  0  0  0  0
    1.8055   -1.9344    0.2844 H   0  0  0  0  0  0
    1.8050   -0.8408    1.6448 H   0  0  0  0  0  0
    0.4787    0.9730   -2.3639 H   0  0  0  0  0  0
   -0.9923    1.5560   -2.8085 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 42  1  0  0  0
 38 46  1  0  0  0
 38 51  1  0  0  0
 38 52  1  0  0  0
 39 40  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 41 49  1  0  0  0
 41 50  1  0  0  0
M  CHG  1  38   1
M  END
> <s_m_entry_id>
7223

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34130.3862040727

> <r_psp_Prime_Solv_GB>
-5260.75784660163

> <r_psp_Prime_Coulomb>
-26413.9403770703

> <r_psp_Prime_vdW>
-4048.8191821484

> <r_psp_Prime_Covalent>
4415.02596575162

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.25067276451

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.39155725188

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.469390198964

> <r_psp_Prime_Bond_SGB>
49968.2925755799

> <r_psp_Prime_Angle_Covalent>
2223.38106059103

> <r_psp_Prime_Angle_SGB>
-21654.3649856172

> <r_psp_Prime_Torsion_Covalent>
1725.17551496163

> <r_psp_Prime_NB14_LJ>
4242.06251250942

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25585.8251531901

> <r_psp_Prime_NB14_SGB>
-15623.669607384

> <r_psp_Prime_NBShort_LJ>
-7876.15973331157

> <r_psp_Prime_NBShort_Lipo>
-2175.25067276451

> <r_psp_Prime_NBShort_Elec>
-53061.7242373925

> <r_psp_Prime_NBShort_SGB>
17997.5873595106

> <r_psp_Prime_NBLong_LJ>
-414.721961346243

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1061.95870713205

> <r_psp_Prime_NBLong_SGB>
-1210.48218247207

> <r_psp_Prime_Self_SGB>
-34738.1210062188

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
147

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdT1tDSDJdW0NASF0oW0NIM10pW05IMl0pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0043

> <r_epik_Ionization_Penalty_Charging>
  0.0043

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.00428328008133103

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
31.255301

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,300548931-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2355

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.56599427163602

> <r_i_glide_ligand_efficiency>
-0.315249761318168

> <r_i_glide_ligand_efficiency_sa>
-0.909337664637973

> <r_i_glide_ligand_efficiency_ln>
-1.81088961005702

> <r_i_glide_gscore>
-7.56599427163602

> <r_i_glide_evdw>
-38.3909072875977

> <r_i_glide_ecoul>
-2.28290843963623

> <r_i_glide_energy>
-40.6738157272339

> <r_i_glide_einternal>
5.57638931274414

> <r_i_glide_emodel>
-54.7189379074403

> <i_i_glide_confnum>
96

> <i_i_glide_posenum>
47

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
300548931

> <s_rge_R1_s_m_title>
300548931

> <s_rge_R1_s_m_entry_id>
17923

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.970

> <s_rge_R1_s_m_smiles>
[*]COCC(C)N

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
802

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
970

> <r_rge_R1_r_sd_MW>
89.1362

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
35.25

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.401

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(N)COC

> <i_rge_R1_i_sd_canvasUID>
911

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(N)COC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
a39c2d2891292f254af4be36e745d6a7f8fb34b36a51fde523d59f1e

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-41.9462473329404

> <r_psp_MMGBSA_dG_Bind_Coulomb>
50.4983513127081

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.54013122589186

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.293952168699434

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.1753625435581

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-32.8598724615831

> <r_psp_MMGBSA_dG_Bind_vdW>
-38.6555426976061

> <r_psp_Lig_Strain_Energy>
7.33817344927591

> <r_psp_Lig_Strain_Coulomb>
-0.668346403592423

> <r_psp_Lig_Strain_Covalent>
2.54033209400611

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.00329217255283654

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.75898441693279

> <r_psp_Lig_Strain_vdW>
4.71049551448225

> <r_psp_Ligand_Energy>
6.81108399405514

> <r_psp_Ligand_Coulomb>
-5.52291444004138

> <r_psp_Ligand_Covalent>
22.0793087043213

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.55067788347094

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-21.3461937774549

> <r_psp_Ligand_vdW>
13.151561390701

> <r_psp_Complex_Energy>
-34130.3862040727

> <r_psp_Complex_Coulomb>
-26413.9403770703

> <r_psp_Complex_Covalent>
4415.02596575162

> <r_psp_Complex_Hbond>
-550.39155725188

> <r_psp_Complex_Lipo>
-2175.25067276451

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5260.75784660163

> <r_psp_Complex_vdW>
-4048.8191821484

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.2844207821618

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
51.1666977162604

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.293952168699207

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.1720703710002

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-33.6188568785137

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-43.3660382120929

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.74776030553918

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.62164045830878

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.0396617746419

> <r_i_glide_lipo>
-4.32535294162251

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.0121385597954

> <r_i_glide_erotb>
1.03347886010721

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2234

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   329.441

> <r_qp_dipole>
     6.308

> <r_qp_SASA>
   673.105

> <r_qp_FOSA>
   402.952

> <r_qp_FISA>
    99.200

> <r_qp_PISA>
   170.953

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1165.014

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     5.200

> <r_qp_dip^2/V>
   0.0341505

> <r_qp_ACxDN^.5/SA>
   0.0154508

> <r_qp_glob>
   0.7954932

> <r_qp_QPpolrz>
    37.608

> <r_qp_QPlogPC16>
    11.869

> <r_qp_QPlogPoct>
    20.954

> <r_qp_QPlogPw>
    12.613

> <r_qp_QPlogPo/w>
     2.836

> <r_qp_QPlogS>
    -3.829

> <r_qp_CIQPlogS>
    -3.070

> <r_qp_QPlogHERG>
    -6.383

> <r_qp_QPPCaco>
   283.197

> <r_qp_QPlogBB>
    -0.505

> <r_qp_QPPMDCK>
   139.960

> <r_qp_QPlogKp>
    -4.136

> <r_qp_IP(eV)>
     8.429

> <r_qp_EA(eV)>
     0.417

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.243

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    87.437

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    82.881

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00357219861799819

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,300548931
                    3D
 Structure written by MMmdl.
 52 54  0  0  1  0            999 V2000
   -1.1496    4.7550   -1.7287 C   0  0  0  0  0  0
   -1.0979    3.6419   -0.8824 C   0  0  0  0  0  0
   -0.3864    2.4560   -1.2165 C   0  0  0  0  0  0
    0.2871    2.4075   -2.4498 C   0  0  0  0  0  0
    0.2373    3.5130   -3.2973 C   0  0  0  0  0  0
   -0.4663    4.6601   -2.9408 C   0  0  0  0  0  0
   -0.5385    1.5265   -0.1249 C   0  0  0  0  0  0
   -1.3530    2.1592    0.8250 C   0  0  0  0  0  0
   -1.6504    3.4224    0.3555 N   0  0  0  0  0  0
   -1.7719    1.6850    2.1299 C   0  0  0  0  0  0
   -2.8191    2.3451    2.6658 N   0  0  0  0  0  0
   -1.2106    0.7391    2.6840 O   0  0  0  0  0  0
   -3.4286    2.0769    3.9699 C   0  0  0  0  0  0
   -2.5344    2.4109    5.1944 C   0  0  0  0  0  0
   -3.2269    2.1683    6.5501 C   0  0  0  0  0  0
   -4.6041    2.8458    6.6324 C   0  0  0  0  0  0
   -5.5101    2.4065    5.4710 C   0  0  0  0  0  0
   -4.8586    2.6563    4.0968 C   0  0  0  0  0  0
   -1.6918    5.6512   -1.4645 H   0  0  0  0  0  0
    0.8381    1.5266   -2.7441 H   0  0  0  0  0  0
    0.7526    3.4806   -4.2463 H   0  0  0  0  0  0
   -0.4831    5.4988   -3.6215 H   0  0  0  0  0  0
   -2.2084    4.0719    0.8904 H   0  0  0  0  0  0
   -3.1811    3.1473    2.1719 H   0  0  0  0  0  0
   -3.5764    0.9947    4.0158 H   0  0  0  0  0  0
   -1.6091    1.8345    5.1621 H   0  0  0  0  0  0
   -2.2514    3.4636    5.1464 H   0  0  0  0  0  0
   -3.3432    1.0948    6.7073 H   0  0  0  0  0  0
   -2.5890    2.5238    7.3602 H   0  0  0  0  0  0
   -5.0793    2.6088    7.5851 H   0  0  0  0  0  0
   -4.4819    3.9298    6.6130 H   0  0  0  0  0  0
   -5.7409    1.3449    5.5738 H   0  0  0  0  0  0
   -6.4655    2.9296    5.5277 H   0  0  0  0  0  0
   -4.8162    3.7358    3.9416 H   0  0  0  0  0  0
   -5.5015    2.2500    3.3146 H   0  0  0  0  0  0
    0.0886    0.1394   -0.0872 C   0  0  0  0  0  0
    1.6091    0.1799    0.2020 C   0  0  2  0  0  0
    2.1899   -1.2353    0.0405 N   0  3  0  0  0  0
    1.9819    0.7389    1.5959 C   0  0  0  0  0  0
    3.3946    0.7504    1.7759 O   0  0  0  0  0  0
    3.8029    1.2792    3.0288 C   0  0  0  0  0  0
    2.1289    0.7470   -0.5719 H   0  0  0  0  0  0
   -0.4091   -0.5047    0.6386 H   0  0  0  0  0  0
   -0.0956   -0.3489   -1.0464 H   0  0  0  0  0  0
    1.7690   -1.8612    0.7123 H   0  0  0  0  0  0
    1.6006    1.7574    1.6932 H   0  0  0  0  0  0
    1.5130    0.1417    2.3816 H   0  0  0  0  0  0
    4.8909    1.2627    3.0926 H   0  0  0  0  0  0
    3.4106    0.6886    3.8580 H   0  0  0  0  0  0
    3.4780    2.3137    3.1507 H   0  0  0  0  0  0
    3.1881   -1.2164    0.1955 H   0  0  0  0  0  0
    2.0091   -1.5839   -0.8898 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 42  1  0  0  0
 38 45  1  0  0  0
 38 51  1  0  0  0
 38 52  1  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 41 48  1  0  0  0
 41 49  1  0  0  0
 41 50  1  0  0  0
M  CHG  1  38   1
M  END
> <s_m_entry_id>
7176

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34118.7112973941

> <r_psp_Prime_Solv_GB>
-5262.42593079827

> <r_psp_Prime_Coulomb>
-26395.7670134979

> <r_psp_Prime_vdW>
-4057.12342461976

> <r_psp_Prime_Covalent>
4420.12584936589

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.70612059162

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.562123264907

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.916871383155

> <r_psp_Prime_Bond_SGB>
49964.1822943708

> <r_psp_Prime_Angle_Covalent>
2223.64336748547

> <r_psp_Prime_Angle_SGB>
-21648.3891665465

> <r_psp_Prime_Torsion_Covalent>
1728.56561049726

> <r_psp_Prime_NB14_LJ>
4240.40028347188

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25591.2892994934

> <r_psp_Prime_NB14_SGB>
-15625.5925515144

> <r_psp_Prime_NBShort_LJ>
-7881.78396214737

> <r_psp_Prime_NBShort_Lipo>
-2176.70612059162

> <r_psp_Prime_NBShort_Elec>
-53041.3694299871

> <r_psp_Prime_NBShort_SGB>
17990.6944887507

> <r_psp_Prime_NBLong_LJ>
-415.739745944273

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1054.31311699581

> <r_psp_Prime_NBLong_SGB>
-1205.91183473056

> <r_psp_Prime_Self_SGB>
-34737.4091611283

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
100

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NASF0oW05IMl0pW0NIMl1PW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0105

> <r_epik_Ionization_Penalty_Charging>
  0.0105

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.0104889085549541

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
33.291116

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,300548931-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2352

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.49508807815642

> <r_i_glide_ligand_efficiency>
-0.312295336589851

> <r_i_glide_ligand_efficiency_sa>
-0.900815629057159

> <r_i_glide_ligand_efficiency_ln>
-1.79391850428414

> <r_i_glide_gscore>
-7.49508807815642

> <r_i_glide_evdw>
-39.7834205627441

> <r_i_glide_ecoul>
-1.70566093921661

> <r_i_glide_energy>
-41.4890815019608

> <r_i_glide_einternal>
7.85312795639038

> <r_i_glide_emodel>
-55.2323541105952

> <i_i_glide_confnum>
209

> <i_i_glide_posenum>
90

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
300548931

> <s_rge_R1_s_m_title>
300548931

> <s_rge_R1_s_m_entry_id>
17921

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.970

> <s_rge_R1_s_m_smiles>
[*]CC(N)COC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
802

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
970

> <r_rge_R1_r_sd_MW>
89.1362

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
35.25

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.401

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(N)COC

> <i_rge_R1_i_sd_canvasUID>
911

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(N)COC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
acbae5ca896fdbe97be9e63bd8d19c1c7249967108f1084f8d771b87

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-44.5047385331636

> <r_psp_MMGBSA_dG_Bind_Coulomb>
53.7249792608127

> <r_psp_MMGBSA_dG_Bind_Covalent>
8.63914385206408

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.464518181726362

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.6614766392941

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-35.7034081042302

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.0394587207029

> <r_psp_Lig_Strain_Energy>
12.1339331876559

> <r_psp_Lig_Strain_Coulomb>
-0.746334687563099

> <r_psp_Lig_Strain_Covalent>
8.63934472017755

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.340751589677832

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.321795751168494

> <r_psp_Lig_Strain_vdW>
4.25987899355073

> <r_psp_Ligand_Energy>
21.0444818728435

> <r_psp_Ligand_Coulomb>
9.42382118429195

> <r_psp_Ligand_Covalent>
21.0801796924189

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.52001161484468

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-20.170742331452

> <r_psp_Ligand_vdW>
12.2312349424293

> <r_psp_Complex_Energy>
-34118.7112973941

> <r_psp_Complex_Coulomb>
-26395.7670134979

> <r_psp_Complex_Covalent>
4420.12584936589

> <r_psp_Complex_Hbond>
-550.562123264907

> <r_psp_Complex_Lipo>
-2176.70612059162

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5262.42593079827

> <r_psp_Complex_vdW>
-4057.12342461976

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-56.6386717207715

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
54.4713139483356

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.464518181726135

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.3207250496116

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-36.0252038553972

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.2993377142584

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.85436410554848

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.78154615832273

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.6520261203665

> <r_i_glide_lipo>
-4.31443327896818

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.96911349027575

> <r_i_glide_erotb>
1.03347886010721

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2270

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   329.441

> <r_qp_dipole>
     6.953

> <r_qp_SASA>
   653.471

> <r_qp_FOSA>
   389.205

> <r_qp_FISA>
    95.036

> <r_qp_PISA>
   169.230

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1136.702

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     5.200

> <r_qp_dip^2/V>
   0.0425316

> <r_qp_ACxDN^.5/SA>
   0.0159150

> <r_qp_glob>
   0.8060648

> <r_qp_QPpolrz>
    36.458

> <r_qp_QPlogPC16>
    11.541

> <r_qp_QPlogPoct>
    20.679

> <r_qp_QPlogPw>
    12.526

> <r_qp_QPlogPo/w>
     2.698

> <r_qp_QPlogS>
    -3.503

> <r_qp_CIQPlogS>
    -3.070

> <r_qp_QPlogHERG>
    -6.203

> <r_qp_QPPCaco>
   310.153

> <r_qp_QPlogBB>
    -0.435

> <r_qp_QPPMDCK>
   154.413

> <r_qp_QPlogKp>
    -4.065

> <r_qp_IP(eV)>
     8.459

> <r_qp_EA(eV)>
     0.483

> <i_qp_#metab>
4

> <r_qp_QPlogKhsa>
     0.181

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    87.339

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    82.376

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00889748920006637

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,300553490
                    3D
 Structure written by MMmdl.
 54 57  0  0  1  0            999 V2000
   -3.3205   -1.4476   -0.1930 C   0  0  0  0  0  0
   -2.1801   -0.6377   -0.1538 C   0  0  0  0  0  0
   -0.8587   -1.1704   -0.1168 C   0  0  0  0  0  0
   -0.7087   -2.5705   -0.1156 C   0  0  0  0  0  0
   -1.8423   -3.3797   -0.1524 C   0  0  0  0  0  0
   -3.1185   -2.8270   -0.1911 C   0  0  0  0  0  0
    0.0520   -0.0474   -0.0785 C   0  0  0  0  0  0
   -0.7318    1.1187   -0.1015 C   0  0  0  0  0  0
   -2.0522    0.7311   -0.1379 N   0  0  0  0  0  0
   -0.3673    2.5221   -0.0612 C   0  0  0  0  0  0
    0.9554    2.7681   -0.0947 N   0  0  0  0  0  0
   -1.2226    3.4062    0.0215 O   0  0  0  0  0  0
    1.5911    4.0846   -0.0452 C   0  0  0  0  0  0
    3.0547    4.0210    0.4539 C   0  0  0  0  0  0
    3.7563    5.3924    0.4878 C   0  0  0  0  0  0
    3.6380    6.1378   -0.8511 C   0  0  0  0  0  0
    2.1690    6.2873   -1.2786 C   0  0  0  0  0  0
    1.4325    4.9338   -1.3340 C   0  0  0  0  0  0
   -4.3170   -1.0318   -0.2216 H   0  0  0  0  0  0
    0.2686   -3.0268   -0.0810 H   0  0  0  0  0  0
   -1.7295   -4.4542   -0.1502 H   0  0  0  0  0  0
   -3.9750   -3.4847   -0.2190 H   0  0  0  0  0  0
   -2.8012    1.4088   -0.1526 H   0  0  0  0  0  0
    1.5735    1.9879   -0.2656 H   0  0  0  0  0  0
    1.0709    4.6478    0.7344 H   0  0  0  0  0  0
    3.0952    3.5726    1.4478 H   0  0  0  0  0  0
    3.6259    3.3700   -0.2104 H   0  0  0  0  0  0
    3.3197    6.0019    1.2808 H   0  0  0  0  0  0
    4.8074    5.2643    0.7494 H   0  0  0  0  0  0
    4.1035    7.1209   -0.7706 H   0  0  0  0  0  0
    4.1923    5.5992   -1.6214 H   0  0  0  0  0  0
    1.6554    6.9496   -0.5797 H   0  0  0  0  0  0
    2.1152    6.7765   -2.2518 H   0  0  0  0  0  0
    1.8316    4.3693   -2.1784 H   0  0  0  0  0  0
    0.3772    5.1123   -1.5448 H   0  0  0  0  0  0
    2.1015   -0.8977   -1.1093 C   0  0  0  0  0  0
    1.4281   -0.1743   -0.0341 N   0  0  0  0  0  0
    2.1743   -0.2017    1.2320 C   0  0  2  0  0  0
    2.0082   -1.4406    2.1242 C   0  0  0  0  0  0
    1.8295   -0.5425    3.3544 N   0  3  1  0  0  0
    3.0078   -0.4799    4.3414 C   0  0  0  0  0  0
    1.6638    0.6511    2.4069 C   0  0  0  0  0  0
    1.8390   -0.4961   -2.0888 H   0  0  0  0  0  0
    1.9541   -1.9752   -1.0445 H   0  0  0  0  0  0
    3.1805   -0.7590   -1.0291 H   0  0  0  0  0  0
    3.2211    0.0150    1.0096 H   0  0  0  0  0  0
    1.0880   -2.0153    2.0137 H   0  0  0  0  0  0
    2.8765   -2.0880    2.2564 H   0  0  0  0  0  0
    3.9106   -0.2481    3.7740 H   0  0  0  0  0  0
    3.0686   -1.4584    4.8188 H   0  0  0  0  0  0
    2.7696    0.3032    5.0620 H   0  0  0  0  0  0
    2.2914    1.4802    2.7376 H   0  0  0  0  0  0
    0.6062    0.9178    2.4185 H   0  0  0  0  0  0
    0.9689   -0.7500    3.8421 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 38 42  1  0  0  0
 38 39  1  0  0  0
 38 46  1  0  0  0
 39 40  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 54  1  0  0  0
 41 49  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
M  CHG  1  40   1
M  END
> <s_m_entry_id>
7688

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34097.1142708454

> <r_psp_Prime_Solv_GB>
-5252.18690526642

> <r_psp_Prime_Coulomb>
-26407.4561635793

> <r_psp_Prime_vdW>
-4047.44252308676

> <r_psp_Prime_Covalent>
4436.08594658097

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.27199083682

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.590100669604

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.408641052499

> <r_psp_Prime_Bond_SGB>
49958.5495979553

> <r_psp_Prime_Angle_Covalent>
2231.04872781812

> <r_psp_Prime_Angle_SGB>
-21648.3122748397

> <r_psp_Prime_Torsion_Covalent>
1737.62857771035

> <r_psp_Prime_NB14_LJ>
4240.56453252538

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25563.4253599107

> <r_psp_Prime_NB14_SGB>
-15615.7894637124

> <r_psp_Prime_NBShort_LJ>
-7872.88113008168

> <r_psp_Prime_NBShort_Lipo>
-2179.27199083682

> <r_psp_Prime_NBShort_Elec>
-53022.2085126106

> <r_psp_Prime_NBShort_SGB>
17991.4091102481

> <r_psp_Prime_NBLong_LJ>
-415.125925530457

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1051.32698912056

> <r_psp_Prime_NBLong_SGB>
-1205.39747576821

> <r_psp_Prime_Self_SGB>
-34732.6463991496

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
612

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oW0NIM10pW0NIXTNbQ0gyXU4oW0NIM10pW0NIMl0zKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0015

> <r_epik_Ionization_Penalty_Charging>
  0.0015

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.00146718232252171

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
47.115627

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,300553490-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
950

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.14861749302332

> <r_i_glide_ligand_efficiency>
-0.325944699720933

> <r_i_glide_ligand_efficiency_sa>
-0.953068082637871

> <r_i_glide_ligand_efficiency_ln>
-1.93146654020752

> <r_i_glide_gscore>
-8.14861749302332

> <r_i_glide_evdw>
-38.4949188232422

> <r_i_glide_ecoul>
-3.02594780921936

> <r_i_glide_energy>
-41.5208666324615

> <r_i_glide_einternal>
4.69704151153564

> <r_i_glide_emodel>
-53.733664832906

> <i_i_glide_confnum>
42

> <i_i_glide_posenum>
80

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
300553490

> <s_rge_R1_s_m_title>
300553490

> <s_rge_R1_s_m_entry_id>
16702

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.393

> <s_rge_R1_s_m_smiles>
[*]N(C)C1CN(C)C1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
295

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
393

> <r_rge_R1_r_sd_MW>
100.1622

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
15.27

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.2298

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CNC1CN(C)C1

> <i_rge_R1_i_sd_canvasUID>
338

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CNC1CN(C)C1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
a44151e99676a3edd4ae7cb026918c53a7a53a445ad1ac2581792dac

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-39.127856403029

> <r_psp_MMGBSA_dG_Bind_Coulomb>
42.0565362755806

> <r_psp_MMGBSA_dG_Bind_Covalent>
9.9004014621205

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.49249558642282

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.9203902192721

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-27.2030551482285

> <r_psp_MMGBSA_dG_Bind_vdW>
-36.4688531867196

> <r_psp_Lig_Strain_Energy>
11.6015440087591

> <r_psp_Lig_Strain_Coulomb>
-2.02832155126955

> <r_psp_Lig_Strain_Covalent>
9.90060233023439

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0422739459629915

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
1.61346497558611

> <r_psp_Lig_Strain_vdW>
2.07352430824516

> <r_psp_Ligand_Energy>
37.2646262913749

> <r_psp_Ligand_Coulomb>
9.40311408815181

> <r_psp_Ligand_Covalent>
35.779019297441

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.82696828006456

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-18.4320697556044

> <r_psp_Ligand_vdW>
12.3415309414511

> <r_psp_Complex_Energy>
-34097.1142708454

> <r_psp_Complex_Coulomb>
-26407.4561635793

> <r_psp_Complex_Covalent>
4436.08594658097

> <r_psp_Complex_Hbond>
-550.590100669604

> <r_psp_Complex_Lipo>
-2179.27199083682

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5252.18690526642

> <r_psp_Complex_vdW>
-4047.44252308676

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.7294004117357

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
44.0848578268124

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.492495586422592

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.9626641652303

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-28.8165201238126

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-38.5423774949691

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.56511425612116

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.34767138418174

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.2744745347539

> <r_i_glide_lipo>
-4.74086609018187

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.84172167663156

> <r_i_glide_erotb>
0.812608386335117

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1669

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   340.467

> <r_qp_dipole>
     4.188

> <r_qp_SASA>
   623.401

> <r_qp_FOSA>
   405.943

> <r_qp_FISA>
    64.125

> <r_qp_PISA>
   153.333

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1141.773

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0153581

> <r_qp_ACxDN^.5/SA>
   0.0079399

> <r_qp_glob>
   0.8474567

> <r_qp_QPpolrz>
    38.436

> <r_qp_QPlogPC16>
    10.824

> <r_qp_QPlogPoct>
    17.255

> <r_qp_QPlogPw>
     8.193

> <r_qp_QPlogPo/w>
     4.001

> <r_qp_QPlogS>
    -4.318

> <r_qp_CIQPlogS>
    -3.892

> <r_qp_QPlogHERG>
    -5.458

> <r_qp_QPPCaco>
   609.123

> <r_qp_QPlogBB>
     0.126

> <r_qp_QPPMDCK>
   320.274

> <r_qp_QPlogKp>
    -3.840

> <r_qp_IP(eV)>
     8.261

> <r_qp_EA(eV)>
     0.458

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.801

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    55.579

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00236878234714118

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,300573513
                    3D
 Structure written by MMmdl.
 53 56  0  0  1  0            999 V2000
   -3.4968    1.7342   -0.3710 C   0  0  0  0  0  0
   -2.4053    0.8624   -0.2869 C   0  0  0  0  0  0
   -1.0617    1.3230   -0.1773 C   0  0  0  0  0  0
   -0.8336    2.7112   -0.1534 C   0  0  0  0  0  0
   -1.9181    3.5821   -0.2368 C   0  0  0  0  0  0
   -3.2194    3.1007   -0.3434 C   0  0  0  0  0  0
   -0.2215    0.1506   -0.1126 C   0  0  0  0  0  0
   -1.0519   -0.9725   -0.1888 C   0  0  0  0  0  0
   -2.3500   -0.5128   -0.2863 N   0  0  0  0  0  0
   -0.6955   -2.3804   -0.1487 C   0  0  0  0  0  0
   -1.7171   -3.2413   -0.3378 N   0  0  0  0  0  0
    0.4688   -2.7408    0.0325 O   0  0  0  0  0  0
   -1.6185   -4.7027   -0.3269 C   0  0  0  0  0  0
   -1.3188   -5.3278    1.0623 C   0  0  0  0  0  0
   -1.2724   -6.8685    1.0502 C   0  0  0  0  0  0
   -2.5159   -7.4860    0.3899 C   0  0  0  0  0  0
   -2.7259   -6.9325   -1.0288 C   0  0  0  0  0  0
   -2.8013   -5.3930   -1.0489 C   0  0  0  0  0  0
   -4.5122    1.3749   -0.4536 H   0  0  0  0  0  0
    0.1661    3.1100   -0.0720 H   0  0  0  0  0  0
   -1.7469    4.6488   -0.2188 H   0  0  0  0  0  0
   -4.0362    3.8051   -0.4062 H   0  0  0  0  0  0
   -3.1345   -1.1452   -0.3476 H   0  0  0  0  0  0
   -2.6523   -2.8687   -0.4045 H   0  0  0  0  0  0
   -0.7509   -4.9519   -0.9438 H   0  0  0  0  0  0
   -0.3756   -4.9485    1.4576 H   0  0  0  0  0  0
   -2.0985   -5.0212    1.7615 H   0  0  0  0  0  0
   -0.3795   -7.1973    0.5159 H   0  0  0  0  0  0
   -1.1693   -7.2435    2.0694 H   0  0  0  0  0  0
   -2.4174   -8.5718    0.3545 H   0  0  0  0  0  0
   -3.3973   -7.2789    0.9991 H   0  0  0  0  0  0
   -1.9074   -7.2623   -1.6705 H   0  0  0  0  0  0
   -3.6352   -7.3532   -1.4601 H   0  0  0  0  0  0
   -3.7323   -5.0992   -0.5613 H   0  0  0  0  0  0
   -2.8641   -5.0501   -2.0829 H   0  0  0  0  0  0
    5.0691    1.3784    1.5640 C   0  0  0  0  0  0
    4.3300    1.0163    0.2634 C   0  0  0  0  0  0
    2.8863    1.5732    0.1639 C   0  0  1  0  0  0
    2.9158    2.9876    0.1684 O   0  0  0  0  0  0
    2.0794    0.9393   -0.9873 C   0  0  0  0  0  0
    1.2562    0.1216    0.0111 N   0  3  1  0  0  0
    1.8966    0.9186    1.1499 C   0  0  0  0  0  0
    6.0706    0.9472    1.5724 H   0  0  0  0  0  0
    4.5441    1.0022    2.4423 H   0  0  0  0  0  0
    5.1780    2.4576    1.6760 H   0  0  0  0  0  0
    4.9148    1.3786   -0.5838 H   0  0  0  0  0  0
    4.3166   -0.0706    0.1658 H   0  0  0  0  0  0
    3.3743    3.2816    0.9594 H   0  0  0  0  0  0
    1.4190    1.6057   -1.5446 H   0  0  0  0  0  0
    2.6023    0.2432   -1.6447 H   0  0  0  0  0  0
    2.2986    0.2055    1.8707 H   0  0  0  0  0  0
    1.1495    1.5752    1.5990 H   0  0  0  0  0  0
    1.5736   -0.8383    0.0288 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 46  1  0  0  0
 37 47  1  0  0  0
 38 42  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
 41 42  1  0  0  0
 41 53  1  0  0  0
 42 51  1  0  0  0
 42 52  1  0  0  0
M  CHG  1  41   1
M  END
> <s_m_entry_id>
7833

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34087.9627084111

> <r_psp_Prime_Solv_GB>
-5295.20526543194

> <r_psp_Prime_Coulomb>
-26391.2260920393

> <r_psp_Prime_vdW>
-4010.10468744044

> <r_psp_Prime_Covalent>
4438.20320704281

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2180.93777458565

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.532145581993

> <r_psp_Prime_Packing>
-57.7520588142202

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
469.063964832625

> <r_psp_Prime_Bond_SGB>
49970.3483465245

> <r_psp_Prime_Angle_Covalent>
2237.40369021218

> <r_psp_Prime_Angle_SGB>
-21651.3362481674

> <r_psp_Prime_Torsion_Covalent>
1731.735551998

> <r_psp_Prime_NB14_LJ>
4244.36511488547

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25568.9452982922

> <r_psp_Prime_NB14_SGB>
-15625.8905996551

> <r_psp_Prime_NBShort_LJ>
-7839.16075881492

> <r_psp_Prime_NBShort_Lipo>
-2180.93777458565

> <r_psp_Prime_NBShort_Elec>
-53024.8018810433

> <r_psp_Prime_NBShort_SGB>
17981.3413867569

> <r_psp_Prime_NBLong_LJ>
-415.309043510991

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1064.63049071182

> <r_psp_Prime_NBLong_SGB>
-1229.94866728087

> <r_psp_Prime_Self_SGB>
-34739.7194836098

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
757

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oW0NIMl0zKVtDSDJdQzMoW09IXSlbQ0gyXVtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_epik_Ionization_Penalty>
  0.0023

> <r_epik_Ionization_Penalty_Charging>
  0.0023

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0714

> <r_epik_Charging_Adjusted_Penalty>
0.0736833923636094

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
42.474521

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,300573513-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
959

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-6.76954819655594

> <r_i_glide_ligand_efficiency>
-0.270781927862238

> <r_i_glide_ligand_efficiency_sa>
-0.791771159407122

> <r_i_glide_ligand_efficiency_ln>
-1.60458578957285

> <r_i_glide_gscore>
-6.84094819655594

> <r_i_glide_evdw>
-24.7374649047852

> <r_i_glide_ecoul>
-1.94113957881927

> <r_i_glide_energy>
-26.6786044836044

> <r_i_glide_einternal>
7.43769216537476

> <r_i_glide_emodel>
-30.669192631585

> <i_i_glide_confnum>
128

> <i_i_glide_posenum>
136

> <r_i_glide_eff_state_penalty>
0.0714

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
300573513

> <s_rge_R1_s_m_title>
300573513

> <s_rge_R1_s_m_entry_id>
16710

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.396

> <s_rge_R1_s_m_smiles>
[*]N(C1)CC1(O)CC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
298

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
396

> <r_rge_R1_r_sd_MW>
101.1469

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
32.26

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.1792

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CCC1(O)CNC1

> <i_rge_R1_i_sd_canvasUID>
341

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CCC1(O)CNC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
b36fe063917397598c5cfb750cf32afe440a9becf2add9b2c34e409f

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-13.9308014420458

> <r_psp_MMGBSA_dG_Bind_Coulomb>
66.5269487271362

> <r_psp_MMGBSA_dG_Bind_Covalent>
17.2746492119113

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.434540498811771

> <r_psp_MMGBSA_dG_Bind_Lipo>
-27.9645449646528

> <r_psp_MMGBSA_dG_Bind_Packing>
-1.90741638701134

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-68.840631833953

> <r_psp_MMGBSA_dG_Bind_vdW>
1.41473430343422

> <r_psp_Lig_Strain_Energy>
34.2919441651739

> <r_psp_Lig_Strain_Coulomb>
1.74093575031327

> <r_psp_Lig_Strain_Covalent>
17.2748500800253

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.580509792623396

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
1.83780350528752

> <r_psp_Lig_Strain_vdW>
12.8578450369245

> <r_psp_Ligand_Energy>
21.2191337647795

> <r_psp_Ligand_Coulomb>
1.16277317659644

> <r_psp_Ligand_Covalent>
30.5220320094859

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.44859728352009

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-19.8128532353985

> <r_psp_Ligand_vdW>
11.7957790976158

> <r_psp_Complex_Energy>
-34087.9627084111

> <r_psp_Complex_Coulomb>
-26391.2260920393

> <r_psp_Complex_Covalent>
4438.20320704281

> <r_psp_Complex_Hbond>
-550.532145581993

> <r_psp_Complex_Lipo>
-2180.93777458565

> <r_psp_Complex_Packing>
-57.7520588142202

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5295.20526543194

> <r_psp_Complex_vdW>
-4010.10468744044

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.2227456071632

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
64.7860129767796

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.434540498811543

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-28.5450547572709

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-1.90741638701139

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-70.6784353392386

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-11.4431107334949

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-0.557232057681831

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-0.835848086522747

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-3.30201741419611

> <r_i_glide_lipo>
-3.7456978736948

> <r_i_glide_hbond>
-0.0288492705061568

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.09591147037251

> <r_i_glide_erotb>
0.646774608887065

> <r_i_glide_esite>
-0.0892200088073882

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2412

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   341.452

> <r_qp_dipole>
     4.982

> <r_qp_SASA>
   663.052

> <r_qp_FOSA>
   425.304

> <r_qp_FISA>
    83.955

> <r_qp_PISA>
   153.793

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1164.435

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0213140

> <r_qp_ACxDN^.5/SA>
   0.0084898

> <r_qp_glob>
   0.8072870

> <r_qp_QPpolrz>
    39.347

> <r_qp_QPlogPC16>
    11.395

> <r_qp_QPlogPoct>
    18.926

> <r_qp_QPlogPw>
     9.645

> <r_qp_QPlogPo/w>
     4.385

> <r_qp_QPlogS>
    -6.073

> <r_qp_CIQPlogS>
    -4.919

> <r_qp_QPlogHERG>
    -5.384

> <r_qp_QPPCaco>
  1583.993

> <r_qp_QPlogBB>
    -0.536

> <r_qp_QPPMDCK>
   813.316

> <r_qp_QPlogKp>
    -2.141

> <r_qp_IP(eV)>
     8.434

> <r_qp_EA(eV)>
     0.425

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.773

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    75.753

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
1

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00208628832645627

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,300576062
                    3D
 Structure written by MMmdl.
 57 59  0  0  1  0            999 V2000
    1.1895   -2.5642   -4.9586 C   0  0  0  0  0  0
    1.1014   -2.6431   -3.5643 C   0  0  0  0  0  0
    1.8530   -1.7995   -2.6998 C   0  0  0  0  0  0
    2.7174   -0.8524   -3.2757 C   0  0  0  0  0  0
    2.8094   -0.7702   -4.6639 C   0  0  0  0  0  0
    2.0600   -1.6091   -5.4840 C   0  0  0  0  0  0
    1.5121   -2.1419   -1.3422 C   0  0  0  0  0  0
    0.5865   -3.1919   -1.4166 C   0  0  0  0  0  0
    0.3495   -3.4553   -2.7504 N   0  0  0  0  0  0
   -0.1167   -3.8635   -0.3412 C   0  0  0  0  0  0
   -0.6663   -5.0500   -0.6718 N   0  0  0  0  0  0
   -0.1851   -3.3745    0.7871 O   0  0  0  0  0  0
   -1.4409   -5.9154    0.2204 C   0  0  0  0  0  0
   -2.8213   -5.3491    0.6502 C   0  0  0  0  0  0
   -3.6320   -6.3072    1.5453 C   0  0  0  0  0  0
   -3.7415   -7.7174    0.9433 C   0  0  0  0  0  0
   -2.3531   -8.3007    0.6356 C   0  0  0  0  0  0
   -1.5220   -7.3788   -0.2783 C   0  0  0  0  0  0
    0.6138   -3.2082   -5.6073 H   0  0  0  0  0  0
    3.3051   -0.1920   -2.6550 H   0  0  0  0  0  0
    3.4720   -0.0438   -5.1118 H   0  0  0  0  0  0
    2.1558   -1.5175   -6.5561 H   0  0  0  0  0  0
   -0.3057   -4.1645   -3.0452 H   0  0  0  0  0  0
   -0.6120   -5.3514   -1.6332 H   0  0  0  0  0  0
   -0.8652   -5.9844    1.1471 H   0  0  0  0  0  0
   -2.7002   -4.3984    1.1707 H   0  0  0  0  0  0
   -3.4121   -5.1452   -0.2445 H   0  0  0  0  0  0
   -3.1591   -6.3697    2.5267 H   0  0  0  0  0  0
   -4.6289   -5.8991    1.7169 H   0  0  0  0  0  0
   -4.2762   -8.3745    1.6303 H   0  0  0  0  0  0
   -4.3363   -7.6819    0.0292 H   0  0  0  0  0  0
   -1.8138   -8.4631    1.5703 H   0  0  0  0  0  0
   -2.4582   -9.2832    0.1735 H   0  0  0  0  0  0
   -1.9825   -7.3889   -1.2677 H   0  0  0  0  0  0
   -0.5199   -7.7950   -0.3917 H   0  0  0  0  0  0
   -2.1882    1.2784    0.4496 C   0  0  0  0  0  0
   -0.6768    1.3568    0.1698 C   0  0  0  0  0  0
   -0.4091    1.9930   -1.2105 C   0  0  0  0  0  0
   -0.0273   -0.0410    0.3318 C   0  0  0  0  0  0
    1.4964   -0.0375    0.0364 N   0  3  2  0  0  0
    2.0967   -1.4559   -0.1155 C   0  0  0  0  0  0
    2.2962    0.7812    1.0721 C   0  0  0  0  0  0
   -2.6961    0.6336   -0.2687 H   0  0  0  0  0  0
   -2.6529    2.2637    0.3955 H   0  0  0  0  0  0
   -2.3857    0.8826    1.4466 H   0  0  0  0  0  0
   -0.2660    2.0217    0.9300 H   0  0  0  0  0  0
   -0.7846    1.3633   -2.0182 H   0  0  0  0  0  0
    0.6554    2.1529   -1.3834 H   0  0  0  0  0  0
   -0.8940    2.9660   -1.2972 H   0  0  0  0  0  0
   -0.1321   -0.4490    1.3389 H   0  0  0  0  0  0
   -0.4709   -0.7383   -0.3783 H   0  0  0  0  0  0
    1.9095   -1.9557    0.8352 H   0  0  0  0  0  0
    3.1737   -1.3140   -0.2164 H   0  0  0  0  0  0
    2.1279    0.3322    2.0522 H   0  0  0  0  0  0
    1.9448    1.8113    1.0326 H   0  0  0  0  0  0
    3.3479    0.7362    0.7868 H   0  0  0  0  0  0
    1.6224    0.4162   -0.8577 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 46  1  0  0  0
 38 47  1  0  0  0
 38 48  1  0  0  0
 38 49  1  0  0  0
 39 40  1  0  0  0
 39 50  1  0  0  0
 39 51  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 57  1  0  0  0
 41 52  1  0  0  0
 41 53  1  0  0  0
 42 54  1  0  0  0
 42 55  1  0  0  0
 42 56  1  0  0  0
M  CHG  1  40   1
M  END
> <s_m_entry_id>
7804

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34100.1288433628

> <r_psp_Prime_Solv_GB>
-5267.1319274601

> <r_psp_Prime_Coulomb>
-26395.3849720448

> <r_psp_Prime_vdW>
-4038.34409895511

> <r_psp_Prime_Covalent>
4427.57147998119

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2180.28123720554

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.30555369082

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.047602786729

> <r_psp_Prime_Bond_SGB>
49963.5207885805

> <r_psp_Prime_Angle_Covalent>
2228.80411152228

> <r_psp_Prime_Angle_SGB>
-21648.5055925503

> <r_psp_Prime_Torsion_Covalent>
1730.71976567218

> <r_psp_Prime_NB14_LJ>
4242.58441674931

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25579.3672148725

> <r_psp_Prime_NB14_SGB>
-15623.6201521793

> <r_psp_Prime_NBShort_LJ>
-7865.60687192871

> <r_psp_Prime_NBShort_Lipo>
-2180.28123720554

> <r_psp_Prime_NBShort_Elec>
-53038.9205873731

> <r_psp_Prime_NBShort_SGB>
17995.5381172588

> <r_psp_Prime_NBLong_LJ>
-415.321643775717

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1064.16840045574

> <r_psp_Prime_NBLong_SGB>
-1218.55763559124

> <r_psp_Prime_Self_SGB>
-34735.5074529786

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
728

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdTihbQ0gzXSlbQ0gyXVtDSF0oW0NIM10pW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0121

> <r_epik_Ionization_Penalty_Charging>
  0.0121

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.0121151868114321

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
40.581961

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,300576062-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2046

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.51024751756492

> <r_i_glide_ligand_efficiency>
-0.300409900702597

> <r_i_glide_ligand_efficiency_sa>
-0.878403877446668

> <r_i_glide_ligand_efficiency_ln>
-1.78015372561944

> <r_i_glide_gscore>
-7.51024751756492

> <r_i_glide_evdw>
-34.6953811645508

> <r_i_glide_ecoul>
-0.621151566505432

> <r_i_glide_energy>
-35.3165327310562

> <r_i_glide_einternal>
4.46878623962402

> <r_i_glide_emodel>
-44.9318668314261

> <i_i_glide_confnum>
210

> <i_i_glide_posenum>
218

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
300576062

> <s_rge_R1_s_m_title>
300576062

> <s_rge_R1_s_m_entry_id>
17679

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.863

> <s_rge_R1_s_m_smiles>
[*]CN(C)CC(C)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
712

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
863

> <r_rge_R1_r_sd_MW>
101.19

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
3.24

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.5119

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(C)CN(C)C

> <i_rge_R1_i_sd_canvasUID>
804

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(C)CN(C)C

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
24102136fc1ed71a4a464ff66b23cb7d58c9d893cbb3116c1b0b6a6a

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-36.8701976050288

> <r_psp_MMGBSA_dG_Bind_Coulomb>
50.5484122564449

> <r_psp_MMGBSA_dG_Bind_Covalent>
8.87136463953084

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.207948607638855

> <r_psp_MMGBSA_dG_Bind_Lipo>
-27.6033259400024

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-41.6824431314944

> <r_psp_MMGBSA_dG_Bind_vdW>
-26.796256821784

> <r_psp_Lig_Strain_Energy>
16.2182541489989

> <r_psp_Lig_Strain_Coulomb>
0.202905676688168

> <r_psp_Lig_Strain_Covalent>
8.87156550764363

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.204828247111865

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.872300711667165

> <r_psp_Lig_Strain_vdW>
6.47631050011182

> <r_psp_Ligand_Energy>
31.9923949760721

> <r_psp_Ligand_Coulomb>
12.982429641739

> <r_psp_Ligand_Covalent>
28.2935895202492

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.15327892805614

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-18.8977039660205

> <r_psp_Ligand_vdW>
11.7673587081606

> <r_psp_Complex_Energy>
-34100.1288433628

> <r_psp_Complex_Coulomb>
-26395.3849720448

> <r_psp_Complex_Covalent>
4427.57147998119

> <r_psp_Complex_Hbond>
-550.30555369082

> <r_psp_Complex_Lipo>
-2180.28123720554

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5267.1319274601

> <r_psp_Complex_vdW>
-4038.34409895511

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-53.0884517539816

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
50.345506579717

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.207948607638627

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-27.3984976928859

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-42.5547438431595

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-33.2725673219006

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.47480790420115

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.21221185630173

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.73934174305323

> <r_i_glide_lipo>
-4.86832755932425

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.78392371078424

> <r_i_glide_erotb>
0.969945545746918

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2258

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   341.495

> <r_qp_dipole>
     5.853

> <r_qp_SASA>
   676.517

> <r_qp_FOSA>
   483.090

> <r_qp_FISA>
    42.176

> <r_qp_PISA>
   151.250

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1228.044

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0278948

> <r_qp_ACxDN^.5/SA>
   0.0094070

> <r_qp_glob>
   0.8197771

> <r_qp_QPpolrz>
    40.584

> <r_qp_QPlogPC16>
    11.448

> <r_qp_QPlogPoct>
    18.462

> <r_qp_QPlogPw>
     8.701

> <r_qp_QPlogPo/w>
     4.291

> <r_qp_QPlogS>
    -4.622

> <r_qp_CIQPlogS>
    -3.745

> <r_qp_QPlogHERG>
    -5.896

> <r_qp_QPPCaco>
   983.651

> <r_qp_QPlogBB>
     0.182

> <r_qp_QPPMDCK>
   537.640

> <r_qp_QPlogKp>
    -3.251

> <r_qp_IP(eV)>
     8.336

> <r_qp_EA(eV)>
     0.379

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.763

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    50.934

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00458174782068045

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,300576062
                    3D
 Structure written by MMmdl.
 57 59  0  0  1  0            999 V2000
    1.1887   -2.5626    4.9574 C   0  0  0  0  0  0
    1.1006   -2.6425    3.5632 C   0  0  0  0  0  0
    1.8518   -1.7989    2.6982 C   0  0  0  0  0  0
    2.7158   -0.8510    3.2738 C   0  0  0  0  0  0
    2.8075   -0.7679    4.6619 C   0  0  0  0  0  0
    2.0585   -1.6067    5.4824 C   0  0  0  0  0  0
    1.5113   -2.1422    1.3409 C   0  0  0  0  0  0
    0.5860   -3.1926    1.4159 C   0  0  0  0  0  0
    0.3490   -3.4554    2.7498 N   0  0  0  0  0  0
   -0.1174   -3.8647    0.3409 C   0  0  0  0  0  0
   -0.6669   -5.0512    0.6721 N   0  0  0  0  0  0
   -0.1861   -3.3761   -0.7876 O   0  0  0  0  0  0
   -1.4408   -5.9173   -0.2202 C   0  0  0  0  0  0
   -1.5235   -7.3801    0.2802 C   0  0  0  0  0  0
   -2.3540   -8.3026   -0.6336 C   0  0  0  0  0  0
   -3.7415   -7.7189   -0.9445 C   0  0  0  0  0  0
   -3.6296   -6.3098   -1.5485 C   0  0  0  0  0  0
   -2.8198   -5.3507   -0.6537 C   0  0  0  0  0  0
    0.6131   -3.2065    5.6063 H   0  0  0  0  0  0
    3.3034   -0.1906    2.6533 H   0  0  0  0  0  0
    3.4697   -0.0408    5.1092 H   0  0  0  0  0  0
    2.1538   -1.5140    6.5546 H   0  0  0  0  0  0
   -0.3062   -4.1646    3.0451 H   0  0  0  0  0  0
   -0.6129   -5.3524    1.6337 H   0  0  0  0  0  0
   -0.8633   -5.9877   -1.1457 H   0  0  0  0  0  0
   -0.5217   -7.7969    0.3954 H   0  0  0  0  0  0
   -1.9851   -7.3884    1.2692 H   0  0  0  0  0  0
   -1.8134   -8.4668   -1.5672 H   0  0  0  0  0  0
   -2.4605   -9.2843   -0.1701 H   0  0  0  0  0  0
   -4.2752   -8.3767   -1.6316 H   0  0  0  0  0  0
   -4.3377   -7.6813   -0.0315 H   0  0  0  0  0  0
   -3.1550   -6.3745   -2.5288 H   0  0  0  0  0  0
   -4.6258   -5.9011   -1.7225 H   0  0  0  0  0  0
   -3.4119   -5.1449    0.2394 H   0  0  0  0  0  0
   -2.6967   -4.4009   -1.1757 H   0  0  0  0  0  0
   -0.4049    1.9940    1.2129 C   0  0  0  0  0  0
   -0.6759    1.3584   -0.1672 C   0  0  0  0  0  0
   -2.1877    1.2815   -0.4438 C   0  0  0  0  0  0
   -0.0278   -0.0400   -0.3307 C   0  0  0  0  0  0
    1.4963   -0.0377   -0.0373 N   0  3  1  0  0  0
    2.0955   -1.4567    0.1137 C   0  0  0  0  0  0
    2.2958    0.7808   -1.0736 C   0  0  0  0  0  0
   -0.7788    1.3639    2.0211 H   0  0  0  0  0  0
   -0.8895    2.9670    1.3014 H   0  0  0  0  0  0
    0.6600    2.1536    1.3835 H   0  0  0  0  0  0
   -0.2662    2.0233   -0.9278 H   0  0  0  0  0  0
   -2.6950    0.6366    0.2751 H   0  0  0  0  0  0
   -2.3875    0.8868   -1.4409 H   0  0  0  0  0  0
   -2.6515    2.2672   -0.3880 H   0  0  0  0  0  0
   -0.4712   -0.7370    0.3800 H   0  0  0  0  0  0
   -0.1346   -0.4475   -1.3376 H   0  0  0  0  0  0
    3.1727   -1.3157    0.2141 H   0  0  0  0  0  0
    1.9071   -1.9563   -0.8367 H   0  0  0  0  0  0
    2.1267    0.3322   -2.0536 H   0  0  0  0  0  0
    3.3477    0.7354   -0.7890 H   0  0  0  0  0  0
    1.9446    1.8111   -1.0335 H   0  0  0  0  0  0
    1.6237    0.4155    0.8566 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 46  1  0  0  0
 38 47  1  0  0  0
 38 48  1  0  0  0
 38 49  1  0  0  0
 39 40  1  0  0  0
 39 50  1  0  0  0
 39 51  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 57  1  0  0  0
 41 52  1  0  0  0
 41 53  1  0  0  0
 42 54  1  0  0  0
 42 55  1  0  0  0
 42 56  1  0  0  0
M  CHG  1  40   1
M  END
> <s_m_entry_id>
7803

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34106.3700923681

> <r_psp_Prime_Solv_GB>
-5264.98734451289

> <r_psp_Prime_Coulomb>
-26394.5588864589

> <r_psp_Prime_vdW>
-4044.06260971848

> <r_psp_Prime_Covalent>
4424.07632737494

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2180.45404945293

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.130995612288

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.699375122866

> <r_psp_Prime_Bond_SGB>
49965.3286283944

> <r_psp_Prime_Angle_Covalent>
2230.93684482148

> <r_psp_Prime_Angle_SGB>
-21650.5124143217

> <r_psp_Prime_Torsion_Covalent>
1725.44010743059

> <r_psp_Prime_NB14_LJ>
4242.81092517537

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25580.0347306903

> <r_psp_Prime_NB14_SGB>
-15622.858280148

> <r_psp_Prime_NBShort_LJ>
-7871.58979987782

> <r_psp_Prime_NBShort_Lipo>
-2180.45404945293

> <r_psp_Prime_NBShort_Elec>
-53036.5405334912

> <r_psp_Prime_NBShort_SGB>
17996.8516632906

> <r_psp_Prime_NBLong_LJ>
-415.283735016031

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1061.94691634199

> <r_psp_Prime_NBLong_SGB>
-1216.76307756235

> <r_psp_Prime_Self_SGB>
-34737.0338641658

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
727

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdTihbQ0gzXSlbQ0gyXVtDSF0oW0NIM10pW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0121

> <r_epik_Ionization_Penalty_Charging>
  0.0121

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.0121151868114321

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
40.588682

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,300576062-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2047

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-8.21280218522511

> <r_i_glide_ligand_efficiency>
-0.328512087409005

> <r_i_glide_ligand_efficiency_sa>
-0.960575169770607

> <r_i_glide_ligand_efficiency_ln>
-1.94668023571935

> <r_i_glide_gscore>
-8.21280218522511

> <r_i_glide_evdw>
-33.0445098876953

> <r_i_glide_ecoul>
-0.723892509937286

> <r_i_glide_energy>
-33.7684023976326

> <r_i_glide_einternal>
3.77147197723389

> <r_i_glide_emodel>
-42.6213145462627

> <i_i_glide_confnum>
29

> <i_i_glide_posenum>
184

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
300576062

> <s_rge_R1_s_m_title>
300576062

> <s_rge_R1_s_m_entry_id>
17679

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.863

> <s_rge_R1_s_m_smiles>
[*]CN(C)CC(C)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
712

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
863

> <r_rge_R1_r_sd_MW>
101.19

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
3.24

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.5119

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(C)CN(C)C

> <i_rge_R1_i_sd_canvasUID>
804

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(C)CN(C)C

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
ff2fc05a622e89c872b017c98ea012cc911dc135a61be93e3407ed27

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-41.6787847492524

> <r_psp_MMGBSA_dG_Bind_Coulomb>
50.2411770531471

> <r_psp_MMGBSA_dG_Bind_Covalent>
8.0910758395321

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0333905291070096

> <r_psp_MMGBSA_dG_Bind_Lipo>
-27.7175430149514

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-39.725149421979

> <r_psp_MMGBSA_dG_Bind_vdW>
-32.5349546758025

> <r_psp_Lig_Strain_Energy>
15.9103903169476

> <r_psp_Lig_Strain_Coulomb>
2.03271870051852

> <r_psp_Lig_Strain_Covalent>
8.09127670764509

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0586951116795045

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.370881606498187

> <r_psp_Lig_Strain_vdW>
6.09858140360267

> <r_psp_Ligand_Energy>
30.5597331149593

> <r_psp_Ligand_Coulomb>
14.1157504309708

> <r_psp_Ligand_Covalent>
25.5787257139978

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.21187410049573

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-18.7104147283218

> <r_psp_Ligand_vdW>
11.7875457988082

> <r_psp_Complex_Energy>
-34106.3700923681

> <r_psp_Complex_Coulomb>
-26394.5588864589

> <r_psp_Complex_Covalent>
4424.07632737494

> <r_psp_Complex_Hbond>
-550.130995612288

> <r_psp_Complex_Lipo>
-2180.45404945293

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5264.98734451289

> <r_psp_Complex_vdW>
-4044.06260971848

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-57.5891750661467

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
48.2084583525866

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0333905291067822

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-27.7762381266257

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-39.354267815479

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-38.6335360794096

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.66715138997009

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.50072708495514

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.87912099796263

> <r_i_glide_lipo>
-5.20595483033531

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.21598352976137

> <r_i_glide_erotb>
0.969945545746918

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1563

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   341.495

> <r_qp_dipole>
     5.852

> <r_qp_SASA>
   676.435

> <r_qp_FOSA>
   483.088

> <r_qp_FISA>
    42.189

> <r_qp_PISA>
   151.157

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1227.887

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0278944

> <r_qp_ACxDN^.5/SA>
   0.0094081

> <r_qp_glob>
   0.8198061

> <r_qp_QPpolrz>
    40.577

> <r_qp_QPlogPC16>
    11.446

> <r_qp_QPlogPoct>
    18.459

> <r_qp_QPlogPw>
     8.700

> <r_qp_QPlogPo/w>
     4.290

> <r_qp_QPlogS>
    -4.620

> <r_qp_CIQPlogS>
    -3.745

> <r_qp_QPlogHERG>
    -5.895

> <r_qp_QPPCaco>
   983.376

> <r_qp_QPlogBB>
     0.182

> <r_qp_QPPMDCK>
   537.478

> <r_qp_QPlogKp>
    -3.251

> <r_qp_IP(eV)>
     8.336

> <r_qp_EA(eV)>
     0.379

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.762

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    50.946

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00459095843969918

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,300576789
                    3D
 Structure written by MMmdl.
 54 57  0  0  1  0            999 V2000
   -3.3716   -1.5042   -0.0055 C   0  0  0  0  0  0
   -2.2579   -0.6568   -0.0076 C   0  0  0  0  0  0
   -0.9224   -1.1470    0.0178 C   0  0  0  0  0  0
   -0.7218   -2.5393    0.0362 C   0  0  0  0  0  0
   -1.8279   -3.3867    0.0363 C   0  0  0  0  0  0
   -3.1229   -2.8766    0.0171 C   0  0  0  0  0  0
   -0.0451   -0.0031    0.0152 C   0  0  0  0  0  0
   -0.8584    1.1438   -0.0323 C   0  0  0  0  0  0
   -2.1682    0.7151   -0.0380 N   0  0  0  0  0  0
   -0.5425    2.5584   -0.0847 C   0  0  0  0  0  0
    0.7688    2.8533   -0.0335 N   0  0  0  0  0  0
   -1.4300    3.4088   -0.1835 O   0  0  0  0  0  0
    1.3614    4.1914   -0.0537 C   0  0  0  0  0  0
    1.0762    5.0470   -1.3174 C   0  0  0  0  0  0
    1.7830    6.4163   -1.3003 C   0  0  0  0  0  0
    1.5168    7.1909    0.0010 C   0  0  0  0  0  0
    1.9142    6.3647    1.2357 C   0  0  0  0  0  0
    1.2232    4.9868    1.2695 C   0  0  0  0  0  0
   -4.3817   -1.1224   -0.0235 H   0  0  0  0  0  0
    0.2764   -2.9518    0.0522 H   0  0  0  0  0  0
   -1.6787   -4.4564    0.0517 H   0  0  0  0  0  0
   -3.9574   -3.5626    0.0178 H   0  0  0  0  0  0
   -2.9370    1.3694   -0.0669 H   0  0  0  0  0  0
    1.3696    2.1255    0.3264 H   0  0  0  0  0  0
    2.4277    3.9717   -0.1337 H   0  0  0  0  0  0
    1.3652    4.4999   -2.2160 H   0  0  0  0  0  0
    0.0050    5.2353   -1.3950 H   0  0  0  0  0  0
    2.8575    6.2696   -1.4206 H   0  0  0  0  0  0
    1.4612    7.0096   -2.1571 H   0  0  0  0  0  0
    2.0667    8.1327   -0.0085 H   0  0  0  0  0  0
    0.4597    7.4547    0.0608 H   0  0  0  0  0  0
    2.9963    6.2250    1.2424 H   0  0  0  0  0  0
    1.6762    6.9196    2.1440 H   0  0  0  0  0  0
    0.1640    5.1497    1.4750 H   0  0  0  0  0  0
    1.6191    4.4043    2.1026 H   0  0  0  0  0  0
    1.4900   -0.2130   -2.5039 C   0  0  0  0  0  0
    2.1543    0.1233   -1.1565 C   0  0  0  0  0  0
    1.3309   -0.1523    0.0284 N   0  0  0  0  0  0
    2.1000   -0.2419    1.2811 C   0  0  0  0  0  0
    1.9215    0.8846    2.3139 C   0  0  0  0  0  0
    2.1103   -0.1894    3.3969 C   0  0  0  0  0  0
    1.6109   -1.2157    2.3675 C   0  0  0  0  0  0
    2.1730   -0.0112   -3.3291 H   0  0  0  0  0  0
    0.5939    0.3850   -2.6730 H   0  0  0  0  0  0
    1.2120   -1.2662   -2.5563 H   0  0  0  0  0  0
    3.0996   -0.4170   -1.0903 H   0  0  0  0  0  0
    2.4082    1.1827   -1.1648 H   0  0  0  0  0  0
    3.1519   -0.3941    1.0289 H   0  0  0  0  0  0
    2.6682    1.6784    2.2789 H   0  0  0  0  0  0
    0.9276    1.3356    2.3324 H   0  0  0  0  0  0
    3.1508   -0.3356    3.6948 H   0  0  0  0  0  0
    1.4916   -0.0757    4.2876 H   0  0  0  0  0  0
    0.5299   -1.3616    2.4039 H   0  0  0  0  0  0
    2.0986   -2.1907    2.3770 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 46  1  0  0  0
 37 47  1  0  0  0
 38 39  1  0  0  0
 39 42  1  0  0  0
 39 40  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
 41 42  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
 42 53  1  0  0  0
 42 54  1  0  0  0
M  END
> <s_m_entry_id>
7739

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34066.4248113028

> <r_psp_Prime_Solv_GB>
-5192.70267620016

> <r_psp_Prime_Coulomb>
-26462.9931610615

> <r_psp_Prime_vdW>
-4032.54844248177

> <r_psp_Prime_Covalent>
4447.9928230277

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.82313836776

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.097682231757

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.673473728508

> <r_psp_Prime_Bond_SGB>
49970.9378549837

> <r_psp_Prime_Angle_Covalent>
2228.11626755154

> <r_psp_Prime_Angle_SGB>
-21653.9110581718

> <r_psp_Prime_Torsion_Covalent>
1751.20308174765

> <r_psp_Prime_NB14_LJ>
4242.18646087748

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25555.9409836892

> <r_psp_Prime_NB14_SGB>
-15621.9229430669

> <r_psp_Prime_NBShort_LJ>
-7859.63485112986

> <r_psp_Prime_NBShort_Lipo>
-2179.82313836776

> <r_psp_Prime_NBShort_Elec>
-53037.5075830637

> <r_psp_Prime_NBShort_SGB>
18020.3754712955

> <r_psp_Prime_NBLong_LJ>
-415.100052229389

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.57343831309

> <r_psp_Prime_NBLong_SGB>
-1166.45455476703

> <r_psp_Prime_Self_SGB>
-34741.7274464735

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
663

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oW0NIMl1bQ0gzXSlbQ0hdM1tDSDJdW0NIMl1bQ0gyXTMpYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0131

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0131

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
55.332246

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,300576789-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
961

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-6.70772943590883

> <r_i_glide_ligand_efficiency>
-0.268309177436353

> <r_i_glide_ligand_efficiency_sa>
-0.78454079330742

> <r_i_glide_ligand_efficiency_ln>
-1.58993289074072

> <r_i_glide_gscore>
-6.70772943590883

> <r_i_glide_evdw>
-31.0992813110352

> <r_i_glide_ecoul>
0.893593728542328

> <r_i_glide_energy>
-30.2056875824928

> <r_i_glide_einternal>
8.38697338104248

> <r_i_glide_emodel>
-35.5767801931616

> <i_i_glide_confnum>
168

> <i_i_glide_posenum>
56

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
300576789

> <s_rge_R1_s_m_title>
300576789

> <s_rge_R1_s_m_entry_id>
16712

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.397

> <s_rge_R1_s_m_smiles>
CCN([*])C1CCC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
299

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
397

> <r_rge_R1_r_sd_MW>
99.1741

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
12.03

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.0789

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CCNC1CCC1

> <i_rge_R1_i_sd_canvasUID>
342

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CCNC1CCC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
b965107e4541424d0679c784e161929e83d1e2c3da147a1e461fcb34

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-13.8569395269515

> <r_psp_MMGBSA_dG_Bind_Coulomb>
4.46009209684416

> <r_psp_MMGBSA_dG_Bind_Covalent>
8.58778246471866

> <r_psp_MMGBSA_dG_Bind_Hbond>
-7.714857576957e-005

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.8101561480721

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
21.8350671936705

> <r_psp_MMGBSA_dG_Bind_vdW>
-21.9296479854543

> <r_psp_Lig_Strain_Energy>
12.383032700583

> <r_psp_Lig_Strain_Coulomb>
-1.11914119807584

> <r_psp_Lig_Strain_Covalent>
8.58798333283392

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0606968464943658

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.551043493324727

> <r_psp_Lig_Strain_vdW>
4.30245022600587

> <r_psp_Ligand_Energy>
42.6831689579499

> <r_psp_Ligand_Coulomb>
-8.53743921534272

> <r_psp_Ligand_Covalent>
48.9985147415693

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.48834988220974

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-7.98596303124336

> <r_psp_Ligand_vdW>
12.6964063451765

> <r_psp_Complex_Energy>
-34066.4248113028

> <r_psp_Complex_Coulomb>
-26462.9931610615

> <r_psp_Complex_Covalent>
4447.9928230277

> <r_psp_Complex_Hbond>
-550.097682231757

> <r_psp_Complex_Lipo>
-2179.82313836776

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5192.70267620016

> <r_psp_Complex_vdW>
-4032.54844248177

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-26.2399722274859

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
5.5792332948804

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868114916375

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-7.71485755421963e-005

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.8708529945611

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
21.2840237003475

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-26.2320982114647

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-0.554277581078059

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-0.831416371617088

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-3.28450992685578

> <r_i_glide_lipo>
-4.1692177322483

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.93868535357556

> <r_i_glide_erotb>
0.821098656185444

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2421

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   339.480

> <r_qp_dipole>
     3.281

> <r_qp_SASA>
   615.715

> <r_qp_FOSA>
   418.319

> <r_qp_FISA>
    49.364

> <r_qp_PISA>
   148.032

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1147.421

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0093795

> <r_qp_ACxDN^.5/SA>
   0.0080390

> <r_qp_glob>
   0.8608627

> <r_qp_QPpolrz>
    37.969

> <r_qp_QPlogPC16>
    10.756

> <r_qp_QPlogPoct>
    16.944

> <r_qp_QPlogPw>
     7.817

> <r_qp_QPlogPo/w>
     4.138

> <r_qp_QPlogS>
    -4.019

> <r_qp_CIQPlogS>
    -3.808

> <r_qp_QPlogHERG>
    -5.216

> <r_qp_QPPCaco>
   840.777

> <r_qp_QPlogBB>
     0.217

> <r_qp_QPPMDCK>
   453.752

> <r_qp_QPlogKp>
    -3.490

> <r_qp_IP(eV)>
     8.239

> <r_qp_EA(eV)>
     0.441

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.779

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    44.606

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0104996228557699

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,300578378
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
   -3.3864   -1.3913   -0.2896 C   0  0  0  0  0  0
   -2.2324   -0.6148   -0.1361 C   0  0  0  0  0  0
   -0.9266   -1.1821   -0.0913 C   0  0  0  0  0  0
   -0.8022   -2.5794   -0.2008 C   0  0  0  0  0  0
   -1.9491   -3.3552   -0.3573 C   0  0  0  0  0  0
   -3.2115   -2.7705   -0.4009 C   0  0  0  0  0  0
    0.0064   -0.0961    0.0897 C   0  0  0  0  0  0
   -0.7439    1.0934    0.0878 C   0  0  0  0  0  0
   -2.0733    0.7443    0.0045 N   0  0  0  0  0  0
   -0.3431    2.4713    0.2730 C   0  0  0  0  0  0
    0.9372    2.7277   -0.0510 N   0  0  0  0  0  0
   -1.1349    3.3259    0.6767 O   0  0  0  0  0  0
    1.6280    4.0070    0.1045 C   0  0  0  0  0  0
    1.8665    4.4371    1.5770 C   0  0  0  0  0  0
    2.6556    5.7531    1.7184 C   0  0  0  0  0  0
    3.9560    5.7436    0.8995 C   0  0  0  0  0  0
    3.6806    5.4242   -0.5788 C   0  0  0  0  0  0
    2.9116    4.1000   -0.7554 C   0  0  0  0  0  0
   -4.3722   -0.9515   -0.3212 H   0  0  0  0  0  0
    0.1682   -3.0520   -0.1624 H   0  0  0  0  0  0
   -1.8575   -4.4282   -0.4435 H   0  0  0  0  0  0
   -4.0790   -3.4028   -0.5218 H   0  0  0  0  0  0
   -2.8051    1.4401    0.0262 H   0  0  0  0  0  0
    1.5204    1.9429   -0.3034 H   0  0  0  0  0  0
    0.9657    4.7669   -0.3179 H   0  0  0  0  0  0
    0.9171    4.5330    2.1055 H   0  0  0  0  0  0
    2.4302    3.6528    2.0844 H   0  0  0  0  0  0
    2.0294    6.5851    1.3925 H   0  0  0  0  0  0
    2.8806    5.9383    2.7696 H   0  0  0  0  0  0
    4.4551    6.7097    0.9845 H   0  0  0  0  0  0
    4.6448    5.0051    1.3128 H   0  0  0  0  0  0
    3.1052    6.2378   -1.0231 H   0  0  0  0  0  0
    4.6207    5.3825   -1.1302 H   0  0  0  0  0  0
    3.5825    3.2862   -0.4742 H   0  0  0  0  0  0
    2.6700    3.9606   -1.8103 H   0  0  0  0  0  0
    2.1058   -0.8681   -0.9145 C   0  0  0  0  0  0
    1.3694   -0.3047    0.2134 N   0  0  0  0  0  0
    2.0473    0.1420    1.3337 C   0  0  0  0  0  0
    1.5349    0.5372    2.5884 C   0  0  0  0  0  0
    2.4507    0.9292    3.4441 N   0  0  0  0  0  0
    3.5940    0.7922    2.7742 N   0  0  0  0  0  0
    3.4160    0.3180    1.5047 C   0  0  0  0  0  0
    4.4876    1.0207    3.1858 H   0  0  0  0  0  0
    2.6788   -0.0876   -1.4167 H   0  0  0  0  0  0
    1.4423   -1.3216   -1.6521 H   0  0  0  0  0  0
    2.7998   -1.6377   -0.5749 H   0  0  0  0  0  0
    0.4899    0.5425    2.8621 H   0  0  0  0  0  0
    4.2591    0.1600    0.8483 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 46  1  0  0  0
 37 38  1  0  0  0
 38 42  2  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 42 48  1  0  0  0
M  END
> <s_m_entry_id>
7186

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34116.832952326

> <r_psp_Prime_Solv_GB>
-5189.53968770907

> <r_psp_Prime_Coulomb>
-26476.5524011766

> <r_psp_Prime_vdW>
-4055.33234212132

> <r_psp_Prime_Covalent>
4427.91800069972

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.74859653355

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.325391497599

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.252186819759

> <r_psp_Prime_Bond_SGB>
49963.621577613

> <r_psp_Prime_Angle_Covalent>
2225.93710414393

> <r_psp_Prime_Angle_SGB>
-21647.2389268927

> <r_psp_Prime_Torsion_Covalent>
1733.72870973604

> <r_psp_Prime_NB14_LJ>
4237.6570059157

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25555.9477370889

> <r_psp_Prime_NB14_SGB>
-15622.0058836558

> <r_psp_Prime_NBShort_LJ>
-7878.13840889432

> <r_psp_Prime_NBShort_Lipo>
-2176.74859653355

> <r_psp_Prime_NBShort_Elec>
-53050.1097727092

> <r_psp_Prime_NBShort_SGB>
18019.3113867526

> <r_psp_Prime_NBLong_LJ>
-414.850939142697

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.60963444365

> <r_psp_Prime_NBLong_SGB>
-1164.55275397348

> <r_psp_Prime_Self_SGB>
-34738.6750875528

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
110

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbbkhdbltjSF1jMU4oW0NIM10pYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0085

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0085

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
37.191991

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,300578378-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
963

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-7.70330440652513

> <r_i_glide_ligand_efficiency>
-0.308132176261005

> <r_i_glide_ligand_efficiency_sa>
-0.900983948134594

> <r_i_glide_ligand_efficiency_ln>
-1.82591399375112

> <r_i_glide_gscore>
-7.70330440652513

> <r_i_glide_evdw>
-41.5570182800293

> <r_i_glide_ecoul>
-1.23496222496033

> <r_i_glide_energy>
-42.7919805049896

> <r_i_glide_einternal>
9.39419937133789

> <r_i_glide_emodel>
-56.6626965723704

> <i_i_glide_confnum>
42

> <i_i_glide_posenum>
6

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
300578378

> <s_rge_R1_s_m_title>
300578378

> <s_rge_R1_s_m_entry_id>
16714

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.398

> <s_rge_R1_s_m_smiles>
[*]N(C)c1cn[nH]c1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
300

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
398

> <r_rge_R1_r_sd_MW>
97.1185

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
40.71

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.3879

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CNc1cn[nH]c1

> <i_rge_R1_i_sd_canvasUID>
343

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CNc1cn[nH]c1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
826c83ac652cc7ec2ee5bde10b0e08bde90754241cca1523672ec188

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-37.6338589806401

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.61280841981352

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.95649521213272

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.227786414417665

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.4207926928784

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.9823066133322

> <r_psp_MMGBSA_dG_Bind_vdW>
-44.3112732788995

> <r_psp_Lig_Strain_Energy>
9.21632538926505

> <r_psp_Lig_Strain_Coulomb>
-0.749963639889252

> <r_psp_Lig_Strain_Covalent>
6.95669608024534

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.195520725372698

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.175439888797243

> <r_psp_Lig_Strain_vdW>
3.02967378548441

> <r_psp_Ligand_Energy>
16.0519473884241

> <r_psp_Ligand_Coulomb>
-13.0237788138208

> <r_psp_Ligand_Covalent>
30.5549796661819

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.80317150319582

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.9702139598136

> <r_psp_Ligand_vdW>
12.2941319990725

> <r_psp_Complex_Energy>
-34116.832952326

> <r_psp_Complex_Coulomb>
-26476.5524011766

> <r_psp_Complex_Covalent>
4427.91800069972

> <r_psp_Complex_Hbond>
-550.325391497599

> <r_psp_Complex_Lipo>
-2176.74859653355

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.53968770907

> <r_psp_Complex_vdW>
-4055.33234212132

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-46.8501843698541

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.86284477996378

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.227786414417437

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.2252719675007

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.8068667245361

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-47.3409470643887

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.5053543592256

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.2580315388384

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.92035237415782

> <r_i_glide_lipo>
-4.59179526913443

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.64832528065546

> <r_i_glide_erotb>
0.829983238167626

> <r_i_glide_esite>
-0.030071847157355

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2132

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   337.424

> <r_qp_dipole>
     6.161

> <r_qp_SASA>
   584.789

> <r_qp_FOSA>
   250.217

> <r_qp_FISA>
   115.488

> <r_qp_PISA>
   219.084

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1071.750

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0354201

> <r_qp_ACxDN^.5/SA>
   0.0133283

> <r_qp_glob>
   0.8660876

> <r_qp_QPpolrz>
    36.261

> <r_qp_QPlogPC16>
    11.270

> <r_qp_QPlogPoct>
    19.164

> <r_qp_QPlogPw>
    11.346

> <r_qp_QPlogPo/w>
     2.717

> <r_qp_QPlogS>
    -3.200

> <r_qp_CIQPlogS>
    -3.862

> <r_qp_QPlogHERG>
    -5.470

> <r_qp_QPPCaco>
   198.438

> <r_qp_QPlogBB>
    -0.306

> <r_qp_QPPMDCK>
    95.290

> <r_qp_QPlogKp>
    -4.555

> <r_qp_IP(eV)>
     7.738

> <r_qp_EA(eV)>
     0.490

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.379

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    83.980

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    79.259

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00594149702824142

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,300578378
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
   -3.2999    1.7350   -0.2607 C   0  0  0  0  0  0
   -2.2398    0.8258   -0.1744 C   0  0  0  0  0  0
   -0.8761    1.2352   -0.1616 C   0  0  0  0  0  0
   -0.5927    2.6100   -0.2507 C   0  0  0  0  0  0
   -1.6454    3.5190   -0.3392 C   0  0  0  0  0  0
   -2.9686    3.0872   -0.3422 C   0  0  0  0  0  0
   -0.0685    0.0454   -0.0568 C   0  0  0  0  0  0
   -0.9490   -1.0460   -0.0345 C   0  0  0  0  0  0
   -2.2342   -0.5459   -0.0849 N   0  0  0  0  0  0
   -0.6604   -2.4565    0.1337 C   0  0  0  0  0  0
   -1.6287   -3.2886   -0.3014 N   0  0  0  0  0  0
    0.4004   -2.8434    0.6262 O   0  0  0  0  0  0
   -1.5957   -4.7512   -0.2371 C   0  0  0  0  0  0
   -1.6702   -5.3476    1.1944 C   0  0  0  0  0  0
   -1.6875   -6.8889    1.2234 C   0  0  0  0  0  0
   -2.7540   -7.4805    0.2875 C   0  0  0  0  0  0
   -2.5844   -6.9607   -1.1490 C   0  0  0  0  0  0
   -2.5900   -5.4209   -1.2163 C   0  0  0  0  0  0
   -4.3312    1.4136   -0.2666 H   0  0  0  0  0  0
    0.4275    2.9644   -0.2528 H   0  0  0  0  0  0
   -1.4315    4.5756   -0.4075 H   0  0  0  0  0  0
   -3.7597    3.8194   -0.4110 H   0  0  0  0  0  0
   -3.0420   -1.1504   -0.0512 H   0  0  0  0  0  0
   -2.4891   -2.8833   -0.6384 H   0  0  0  0  0  0
   -0.6128   -5.0463   -0.6141 H   0  0  0  0  0  0
   -0.8364   -4.9922    1.8010 H   0  0  0  0  0  0
   -2.5831   -4.9924    1.6751 H   0  0  0  0  0  0
   -0.7049   -7.2651    0.9342 H   0  0  0  0  0  0
   -1.8553   -7.2374    2.2432 H   0  0  0  0  0  0
   -2.6945   -8.5695    0.2977 H   0  0  0  0  0  0
   -3.7489   -7.2251    0.6557 H   0  0  0  0  0  0
   -1.6466   -7.3368   -1.5608 H   0  0  0  0  0  0
   -3.3751   -7.3619   -1.7840 H   0  0  0  0  0  0
   -3.5997   -5.0813   -0.9795 H   0  0  0  0  0  0
   -2.3824   -5.1052   -2.2398 H   0  0  0  0  0  0
    2.7347    2.5683    2.5314 C   0  0  0  0  0  0
    1.8494    1.6217    1.8761 N   0  0  0  0  0  0
    2.2276    0.7605    0.8778 C   0  0  0  0  0  0
    1.3972    0.0295   -0.0028 C   0  0  0  0  0  0
    2.0900   -0.7188   -0.8380 N   0  0  0  0  0  0
    3.3652   -0.4970   -0.5224 N   0  0  0  0  0  0
    3.5115    0.3902    0.5041 C   0  0  0  0  0  0
    4.1253   -0.9519   -1.0074 H   0  0  0  0  0  0
    2.2481    2.9871    3.4122 H   0  0  0  0  0  0
    2.9713    3.3907    1.8559 H   0  0  0  0  0  0
    3.6662    2.0919    2.8387 H   0  0  0  0  0  0
    0.8802    1.9012    1.9282 H   0  0  0  0  0  0
    4.4897    0.6653    0.8700 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 46  1  0  0  0
 37 38  1  0  0  0
 37 47  1  0  0  0
 38 42  2  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
 41 43  1  0  0  0
 42 48  1  0  0  0
M  END
> <s_m_entry_id>
7154

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34116.3309881456

> <r_psp_Prime_Solv_GB>
-5183.95127569092

> <r_psp_Prime_Coulomb>
-26474.1103119322

> <r_psp_Prime_vdW>
-4061.83538049059

> <r_psp_Prime_Covalent>
4423.98433087107

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.86639666121

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.299420254146

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.685766856551

> <r_psp_Prime_Bond_SGB>
49972.5047259371

> <r_psp_Prime_Angle_Covalent>
2224.0274871501

> <r_psp_Prime_Angle_SGB>
-21650.0842059652

> <r_psp_Prime_Torsion_Covalent>
1731.27107686442

> <r_psp_Prime_NB14_LJ>
4236.70139791478

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25593.0197912123

> <r_psp_Prime_NB14_SGB>
-15632.6647136245

> <r_psp_Prime_NBShort_LJ>
-7883.96500236584

> <r_psp_Prime_NBShort_Lipo>
-2173.86639666121

> <r_psp_Prime_NBShort_Elec>
-53085.811633867

> <r_psp_Prime_NBShort_SGB>
18032.4795272384

> <r_psp_Prime_NBLong_LJ>
-414.571776039533

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.68153072253

> <r_psp_Prime_NBLong_SGB>
-1161.57171711814

> <r_psp_Prime_Self_SGB>
-34744.6148921585

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
78

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKGMzW05IXVtDSDNdKW5bbkhdW2NIXTMpYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0001

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0001

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
39.154892

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,300578378-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
964

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.55315903487573

> <r_i_glide_ligand_efficiency>
-0.342126361395029

> <r_i_glide_ligand_efficiency_sa>
-1.00038354835592

> <r_i_glide_ligand_efficiency_ln>
-2.02735500875827

> <r_i_glide_gscore>
-8.55315903487573

> <r_i_glide_evdw>
-41.4408721923828

> <r_i_glide_ecoul>
-2.12309169769287

> <r_i_glide_energy>
-43.5639638900757

> <r_i_glide_einternal>
5.09734344482422

> <r_i_glide_emodel>
-61.7591145234259

> <i_i_glide_confnum>
71

> <i_i_glide_posenum>
182

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
300578378

> <s_rge_R1_s_m_title>
300578378

> <s_rge_R1_s_m_entry_id>
16715

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.398

> <s_rge_R1_s_m_smiles>
[*]c1c(c[nH]n1)NC

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
300

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
398

> <r_rge_R1_r_sd_MW>
97.1185

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
40.71

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.3879

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CNc1cn[nH]c1

> <i_rge_R1_i_sd_canvasUID>
343

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CNc1cn[nH]c1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
15f3a0d4cdc154b56e8b6fa05b5f40e4b107a9e0bd0acaf43dc69763

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-39.5351692658587

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.84691423521508

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.73029700072584

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.201815170965006

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.8088699938985

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
35.4083009338492

> <r_psp_MMGBSA_dG_Bind_vdW>
-48.8161678002753

> <r_psp_Lig_Strain_Energy>
4.57228110584947

> <r_psp_Lig_Strain_Coulomb>
-0.0412397784223515

> <r_psp_Lig_Strain_Covalent>
2.73049786884064

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0462727345565084

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.142866296978582

> <r_psp_Lig_Strain_vdW>
1.78642945300912

> <r_psp_Ligand_Energy>
18.455221854084

> <r_psp_Ligand_Coulomb>
-8.34758375400966

> <r_psp_Ligand_Covalent>
30.8475080489325

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.53289432982882

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.8077962621834

> <r_psp_Ligand_vdW>
10.2959881511734

> <r_psp_Complex_Energy>
-34116.3309881456

> <r_psp_Complex_Coulomb>
-26474.1103119322

> <r_psp_Complex_Covalent>
4423.98433087107

> <r_psp_Complex_Hbond>
-550.299420254146

> <r_psp_Complex_Lipo>
-2173.86639666121

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5183.95127569092

> <r_psp_Complex_vdW>
-4061.83538049059

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-44.1074503716591

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.80567445683482

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.00020086811400688

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.201815170964778

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.7625972593369

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
35.2654346368718

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.6025972532889

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.58140677063435

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.37211015595152

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.37101988942607

> <r_i_glide_lipo>
-4.70748418719445

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.11915407394231

> <r_i_glide_erotb>
0.6639865905341

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
980

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   337.424

> <r_qp_dipole>
     4.155

> <r_qp_SASA>
   648.758

> <r_qp_FOSA>
   326.462

> <r_qp_FISA>
   114.970

> <r_qp_PISA>
   207.326

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1122.137

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0153831

> <r_qp_ACxDN^.5/SA>
   0.0154141

> <r_qp_glob>
   0.8049698

> <r_qp_QPpolrz>
    38.808

> <r_qp_QPlogPC16>
    11.809

> <r_qp_QPlogPoct>
    21.308

> <r_qp_QPlogPw>
    13.594

> <r_qp_QPlogPo/w>
     2.585

> <r_qp_QPlogS>
    -4.120

> <r_qp_CIQPlogS>
    -3.584

> <r_qp_QPlogHERG>
    -6.403

> <r_qp_QPPCaco>
   200.696

> <r_qp_QPlogBB>
    -0.402

> <r_qp_QPPMDCK>
    96.462

> <r_qp_QPlogKp>
    -4.683

> <r_qp_IP(eV)>
     7.497

> <r_qp_EA(eV)>
     0.324

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.340

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    83.293

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    88.457

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000531987997285308

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,300615913
                    3D
 Structure written by MMmdl.
 52 55  0  0  1  0            999 V2000
   -3.5104    1.7059   -0.4352 C   0  0  0  0  0  0
   -2.4093    0.8494   -0.3250 C   0  0  0  0  0  0
   -1.0624    1.3181   -0.2419 C   0  0  0  0  0  0
   -0.8603    2.7132   -0.2732 C   0  0  0  0  0  0
   -1.9532    3.5697   -0.3842 C   0  0  0  0  0  0
   -3.2491    3.0737   -0.4640 C   0  0  0  0  0  0
   -0.2149    0.1423   -0.1380 C   0  0  0  0  0  0
   -1.0589   -0.9750   -0.1745 C   0  0  0  0  0  0
   -2.3562   -0.5213   -0.2711 N   0  0  0  0  0  0
   -0.7116   -2.3832   -0.0749 C   0  0  0  0  0  0
   -1.7160   -3.2446   -0.3392 N   0  0  0  0  0  0
    0.4309   -2.7442    0.2131 O   0  0  0  0  0  0
   -1.6242   -4.7059   -0.3012 C   0  0  0  0  0  0
   -1.4277   -5.3151    1.1132 C   0  0  0  0  0  0
   -1.3874   -6.8560    1.1228 C   0  0  0  0  0  0
   -2.5847   -7.4757    0.3844 C   0  0  0  0  0  0
   -2.6872   -6.9420   -1.0533 C   0  0  0  0  0  0
   -2.7516   -5.4026   -1.1016 C   0  0  0  0  0  0
   -4.5221    1.3328   -0.4967 H   0  0  0  0  0  0
    0.1224    3.1449   -0.2083 H   0  0  0  0  0  0
   -1.7916    4.6376   -0.4074 H   0  0  0  0  0  0
   -4.0731    3.7667   -0.5497 H   0  0  0  0  0  0
   -3.1414   -1.1552   -0.2982 H   0  0  0  0  0  0
   -2.6387   -2.8681   -0.4963 H   0  0  0  0  0  0
   -0.7140   -4.9645   -0.8485 H   0  0  0  0  0  0
   -0.5129   -4.9354    1.5702 H   0  0  0  0  0  0
   -2.2540   -4.9969    1.7510 H   0  0  0  0  0  0
   -0.4609   -7.1946    0.6561 H   0  0  0  0  0  0
   -1.3579   -7.2187    2.1510 H   0  0  0  0  0  0
   -2.4924   -8.5623    0.3717 H   0  0  0  0  0  0
   -3.5052   -7.2527    0.9261 H   0  0  0  0  0  0
   -1.8256   -7.2855   -1.6279 H   0  0  0  0  0  0
   -3.5646   -7.3651   -1.5440 H   0  0  0  0  0  0
   -3.7157   -5.0974   -0.6911 H   0  0  0  0  0  0
   -2.7329   -5.0749   -2.1423 H   0  0  0  0  0  0
    2.1672    0.8396    2.7713 C   0  0  0  0  0  0
    2.0255    1.8189    1.5917 C   0  0  0  0  0  0
    2.1551    1.1676    0.1872 C   0  0  0  0  0  0
    1.1627    0.1175   -0.0323 N   0  0  0  0  0  0
    3.5930    0.6981   -0.1190 C   0  0  0  0  0  0
    3.7068    1.6549   -1.2524 O   0  0  0  0  0  0
    2.3348    2.1612   -0.9791 C   0  0  0  0  0  0
    2.0914    1.3666    3.7227 H   0  0  0  0  0  0
    3.1302    0.3286    2.7542 H   0  0  0  0  0  0
    1.3851    0.0796    2.7563 H   0  0  0  0  0  0
    1.0663    2.3261    1.6849 H   0  0  0  0  0  0
    2.7773    2.6020    1.7015 H   0  0  0  0  0  0
    1.5878   -0.7881    0.1106 H   0  0  0  0  0  0
    4.3532    0.9457    0.6237 H   0  0  0  0  0  0
    3.7009   -0.3179   -0.5032 H   0  0  0  0  0  0
    1.7140    1.9898   -1.8602 H   0  0  0  0  0  0
    2.4019    3.2160   -0.7085 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 46  1  0  0  0
 37 47  1  0  0  0
 38 42  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
 41 42  1  0  0  0
 42 51  1  0  0  0
 42 52  1  0  0  0
M  END
> <s_m_entry_id>
7510

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34097.2809774102

> <r_psp_Prime_Solv_GB>
-5188.27976996016

> <r_psp_Prime_Coulomb>
-26449.7449266841

> <r_psp_Prime_vdW>
-4056.76471764378

> <r_psp_Prime_Covalent>
4421.69278918648

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.76141300425

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.17040531689

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.805863387927

> <r_psp_Prime_Bond_SGB>
49970.6866722808

> <r_psp_Prime_Angle_Covalent>
2229.94383084532

> <r_psp_Prime_Angle_SGB>
-21645.9122936209

> <r_psp_Prime_Torsion_Covalent>
1723.94309495323

> <r_psp_Prime_NB14_LJ>
4239.88927990888

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25579.1938316846

> <r_psp_Prime_NB14_SGB>
-15627.4691401869

> <r_psp_Prime_NBShort_LJ>
-7881.75350230979

> <r_psp_Prime_NBShort_Lipo>
-2177.76141300425

> <r_psp_Prime_NBShort_Elec>
-53048.0264704348

> <r_psp_Prime_NBShort_SGB>
18020.5328428989

> <r_psp_Prime_NBLong_LJ>
-414.900495242881

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.0877120661

> <r_psp_Prime_NBLong_SGB>
-1163.2007203633

> <r_psp_Prime_Self_SGB>
-34742.9171309686

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
434

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtOSF1DMyhbQ0gyXVtDSDNdKVtDSDJdT1tDSDJdMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
37.312213

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,300615913-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
968

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.03847449936624

> <r_i_glide_ligand_efficiency>
-0.32153897997465

> <r_i_glide_ligand_efficiency_sa>
-0.940185679963967

> <r_i_glide_ligand_efficiency_ln>
-1.90535934999162

> <r_i_glide_gscore>
-8.03847449936624

> <r_i_glide_evdw>
-41.852596282959

> <r_i_glide_ecoul>
-0.523790597915649

> <r_i_glide_energy>
-42.3763868808746

> <r_i_glide_einternal>
5.80358076095581

> <r_i_glide_emodel>
-60.3495048912609

> <i_i_glide_confnum>
178

> <i_i_glide_posenum>
256

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
300615913

> <s_rge_R1_s_m_title>
300615913

> <s_rge_R1_s_m_entry_id>
16720

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.400

> <s_rge_R1_s_m_smiles>
[*]NC1(CC)COC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
302

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
400

> <r_rge_R1_r_sd_MW>
101.1469

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
35.25

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.2025

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CCC1(N)COC1

> <i_rge_R1_i_sd_canvasUID>
345

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CCC1(N)COC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
dfee266a3eca67b7ea8069e77e1d7b1ff3b31e844d40d384ddd4667f

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-40.9199098258905

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.69951107920497

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.59072256757281

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0728002337089038

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.3228809352768

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.7695750064358

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.1850151516219

> <r_psp_Lig_Strain_Energy>
9.65342427114817

> <r_psp_Lig_Strain_Coulomb>
-0.285434290705862

> <r_psp_Lig_Strain_Covalent>
5.59092343568549

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.19236035924059

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.658996461535622

> <r_psp_Lig_Strain_vdW>
3.49657830539231

> <r_psp_Ligand_Energy>
38.8899731494565

> <r_psp_Ligand_Coulomb>
12.8703983381253

> <r_psp_Ligand_Covalent>
25.6955407975016

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.91389973149528

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.497564604004

> <r_psp_Ligand_vdW>
12.7354983493289

> <r_psp_Complex_Energy>
-34097.2809774102

> <r_psp_Complex_Coulomb>
-26449.7449266841

> <r_psp_Complex_Covalent>
4421.69278918648

> <r_psp_Complex_Hbond>
-550.17040531689

> <r_psp_Complex_Lipo>
-2177.76141300425

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.27976996016

> <r_psp_Complex_vdW>
-4056.76471764378

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.5733340969891

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.41407678854011

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0728002337086764

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.5152412945126

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.1105785449026

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.6815934570191

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.63679639303562

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.45519458955343

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.69924489947956

> <r_i_glide_lipo>
-4.9459051833504

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.7340771366951

> <r_i_glide_erotb>
0.812706224514551

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1809

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   341.452

> <r_qp_dipole>
     6.254

> <r_qp_SASA>
   624.642

> <r_qp_FOSA>
   423.556

> <r_qp_FISA>
    51.630

> <r_qp_PISA>
   149.455

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1125.860

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     4.500

> <r_qp_dip^2/V>
   0.0347357

> <r_qp_ACxDN^.5/SA>
   0.0101882

> <r_qp_glob>
   0.8378964

> <r_qp_QPpolrz>
    37.120

> <r_qp_QPlogPC16>
    10.548

> <r_qp_QPlogPoct>
    17.457

> <r_qp_QPlogPw>
     8.849

> <r_qp_QPlogPo/w>
     3.592

> <r_qp_QPlogS>
    -3.880

> <r_qp_CIQPlogS>
    -3.550

> <r_qp_QPlogHERG>
    -5.594

> <r_qp_QPPCaco>
   800.182

> <r_qp_QPlogBB>
     0.170

> <r_qp_QPPMDCK>
   430.118

> <r_qp_QPlogKp>
    -3.527

> <r_qp_IP(eV)>
     7.530

> <r_qp_EA(eV)>
     0.299

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.543

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    69.094

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0133827711853863

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,300618397
                    3D
 Structure written by MMmdl.
 51 53  0  0  1  0            999 V2000
    2.3690   -4.9980   -1.3384 C   0  0  0  0  0  0
    2.4147   -3.7861   -0.6403 C   0  0  0  0  0  0
    1.8288   -2.5896   -1.1409 C   0  0  0  0  0  0
    1.1791   -2.6355   -2.3868 C   0  0  0  0  0  0
    1.1299   -3.8405   -3.0854 C   0  0  0  0  0  0
    1.7132   -4.9943   -2.5694 C   0  0  0  0  0  0
    2.0591   -1.5472   -0.1727 C   0  0  0  0  0  0
    2.7780   -2.1310    0.8780 C   0  0  0  0  0  0
    2.9643   -3.4648    0.5771 N   0  0  0  0  0  0
    3.1941   -1.5366    2.1329 C   0  0  0  0  0  0
    4.1418   -2.2263    2.8016 N   0  0  0  0  0  0
    2.6864   -0.4935    2.5468 O   0  0  0  0  0  0
    4.7196   -1.8566    4.0964 C   0  0  0  0  0  0
    5.7314   -0.6827    4.0530 C   0  0  0  0  0  0
    6.3680   -0.3670    5.4212 C   0  0  0  0  0  0
    5.3174   -0.2020    6.5316 C   0  0  0  0  0  0
    4.4119   -1.4406    6.6315 C   0  0  0  0  0  0
    3.7294   -1.7741    5.2905 C   0  0  0  0  0  0
    2.8157   -5.9010   -0.9488 H   0  0  0  0  0  0
    0.7207   -1.7508   -2.8034 H   0  0  0  0  0  0
    0.6312   -3.8808   -4.0429 H   0  0  0  0  0  0
    1.6551   -5.9113   -3.1376 H   0  0  0  0  0  0
    3.4427   -4.0907    1.2086 H   0  0  0  0  0  0
    4.7105   -2.8482    2.2462 H   0  0  0  0  0  0
    5.3280   -2.7303    4.3373 H   0  0  0  0  0  0
    6.5199   -0.8894    3.3280 H   0  0  0  0  0  0
    5.2158    0.2158    3.7100 H   0  0  0  0  0  0
    7.0558   -1.1694    5.6927 H   0  0  0  0  0  0
    6.9738    0.5369    5.3469 H   0  0  0  0  0  0
    5.8123   -0.0256    7.4874 H   0  0  0  0  0  0
    4.7098    0.6825    6.3336 H   0  0  0  0  0  0
    5.0051   -2.2965    6.9569 H   0  0  0  0  0  0
    3.6563   -1.2864    7.4028 H   0  0  0  0  0  0
    2.9928   -0.9933    5.0990 H   0  0  0  0  0  0
    3.1776   -2.7102    5.3883 H   0  0  0  0  0  0
   -2.4429    2.9980    0.2020 N   0  3  0  0  0  0
   -1.8860    1.5897    0.4489 C   0  0  0  0  0  0
   -0.4085    1.4956    0.0124 C   0  0  1  0  0  0
    0.3584    2.3705    0.6688 F   0  0  0  0  0  0
    0.1303    0.0607    0.1688 C   0  0  0  0  0  0
    1.5801   -0.1124   -0.3212 C   0  0  0  0  0  0
   -3.4082    3.0488    0.4950 H   0  0  0  0  0  0
   -2.0259    1.4160    1.5166 H   0  0  0  0  0  0
   -2.5425    0.9322   -0.1224 H   0  0  0  0  0  0
   -0.3249    1.7765   -1.0396 H   0  0  0  0  0  0
    0.0721   -0.2315    1.2189 H   0  0  0  0  0  0
   -0.5159   -0.6283   -0.3776 H   0  0  0  0  0  0
    2.2320    0.5720    0.2224 H   0  0  0  0  0  0
    1.6540    0.2008   -1.3635 H   0  0  0  0  0  0
   -2.3866    3.2277   -0.7799 H   0  0  0  0  0  0
   -1.9066    3.6758    0.7253 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 50  1  0  0  0
 36 51  1  0  0  0
 37 38  1  0  0  0
 37 43  1  0  0  0
 37 44  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 45  1  0  0  0
 40 41  1  0  0  0
 40 46  1  0  0  0
 40 47  1  0  0  0
 41 48  1  0  0  0
 41 49  1  0  0  0
M  CHG  1  36   1
M  END
> <s_m_entry_id>
7392

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34126.0018280821

> <r_psp_Prime_Solv_GB>
-5256.05097392902

> <r_psp_Prime_Coulomb>
-26413.0122544935

> <r_psp_Prime_vdW>
-4053.42393932655

> <r_psp_Prime_Covalent>
4418.40614935281

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.12370493542

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.544570762885

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.737444750181

> <r_psp_Prime_Bond_SGB>
49966.1071889196

> <r_psp_Prime_Angle_Covalent>
2225.53104476595

> <r_psp_Prime_Angle_SGB>
-21651.4057120009

> <r_psp_Prime_Torsion_Covalent>
1725.13765983668

> <r_psp_Prime_NB14_LJ>
4240.56160715792

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25579.6182656712

> <r_psp_Prime_NB14_SGB>
-15626.1156153261

> <r_psp_Prime_NBShort_LJ>
-7879.50411288962

> <r_psp_Prime_NBShort_Lipo>
-2175.12370493542

> <r_psp_Prime_NBShort_Elec>
-53056.7115689947

> <r_psp_Prime_NBShort_SGB>
18003.7798604437

> <r_psp_Prime_NBLong_LJ>
-414.481433594849

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1064.08104882995

> <r_psp_Prime_NBLong_SGB>
-1211.09039588943

> <r_psp_Prime_Self_SGB>
-34737.3263000758

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
316

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NIMl1bQ0BIXShGKVtDSDJdW05IMl0pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0144

> <r_epik_Ionization_Penalty_Charging>
  0.0144

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.0143879911982709

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
33.362257

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,300618397-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2360

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.49736763497617

> <r_i_glide_ligand_efficiency>
-0.312390318124007

> <r_i_glide_ligand_efficiency_sa>
-0.901089603210518

> <r_i_glide_ligand_efficiency_ln>
-1.79446410683316

> <r_i_glide_gscore>
-7.49736763497617

> <r_i_glide_evdw>
-37.0483207702637

> <r_i_glide_ecoul>
-2.6147084236145

> <r_i_glide_energy>
-39.6630291938782

> <r_i_glide_einternal>
4.87127542495728

> <r_i_glide_emodel>
-51.8747103544712

> <i_i_glide_confnum>
50

> <i_i_glide_posenum>
75

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
300618397

> <s_rge_R1_s_m_title>
300618397

> <s_rge_R1_s_m_entry_id>
17925

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.971

> <s_rge_R1_s_m_smiles>
[*]CC[C@@H](F)CN

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
803

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
971

> <r_rge_R1_r_sd_MW>
91.1273

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.02

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.6542

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NC[C@H](F)CC

> <i_rge_R1_i_sd_canvasUID>
912

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NC[C@H](F)CC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
72d433b6e7d9a9389b38c2586ca3acd2d852a7338d612afe47c3b5b1

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-42.457385453301

> <r_psp_MMGBSA_dG_Bind_Coulomb>
47.6219458420164

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.28167408361332

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.446965679704249

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.1009623655268

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-29.2157238339305

> <r_psp_MMGBSA_dG_Bind_vdW>
-42.5973534996738

> <r_psp_Lig_Strain_Energy>
11.0218015536583

> <r_psp_Lig_Strain_Coulomb>
1.94554788305033

> <r_psp_Lig_Strain_Covalent>
5.28187495172586

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0348620940696602

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.449787422954174

> <r_psp_Lig_Strain_vdW>
4.20930404776667

> <r_psp_Ligand_Energy>
11.7065981049657

> <r_psp_Ligand_Coulomb>
-1.71838639251841

> <r_psp_Ligand_Covalent>
22.7179494477822

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.49811023240965

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-20.2834697325007

> <r_psp_Ligand_vdW>
12.4886150146123

> <r_psp_Complex_Energy>
-34126.0018280821

> <r_psp_Complex_Coulomb>
-26413.0122544935

> <r_psp_Complex_Covalent>
4418.40614935281

> <r_psp_Complex_Hbond>
-550.544570762885

> <r_psp_Complex_Lipo>
-2175.12370493542

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5256.05097392902

> <r_psp_Complex_vdW>
-4053.42393932655

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-53.4791870069093

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
45.6763979589232

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.446965679704022

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.1358244595913

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-28.7659364109741

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.806657547445

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.76905772722087

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.65358659083131

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.1620005814442

> <r_i_glide_lipo>
-4.07429677727749

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.20100763392241

> <r_i_glide_erotb>
1.02255907827908

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2267

> <s_rge_R1_s_st_Chirality_1>
3_R_4_2_5_11

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   331.432

> <r_qp_dipole>
     6.602

> <r_qp_SASA>
   655.331

> <r_qp_FOSA>
   344.704

> <r_qp_FISA>
   105.495

> <r_qp_PISA>
   175.155

> <r_qp_WPSA>
    29.978

> <r_qp_volume>
  1135.623

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0383822

> <r_qp_ACxDN^.5/SA>
   0.0106816

> <r_qp_glob>
   0.8032679

> <r_qp_QPpolrz>
    36.472

> <r_qp_QPlogPC16>
    11.453

> <r_qp_QPlogPoct>
    19.908

> <r_qp_QPlogPw>
    10.978

> <r_qp_QPlogPo/w>
     3.336

> <r_qp_QPlogS>
    -4.036

> <r_qp_CIQPlogS>
    -3.644

> <r_qp_QPlogHERG>
    -6.277

> <r_qp_QPPCaco>
   246.828

> <r_qp_QPlogBB>
    -0.476

> <r_qp_QPPMDCK>
   176.076

> <r_qp_QPlogKp>
    -4.237

> <r_qp_IP(eV)>
     8.476

> <r_qp_EA(eV)>
     0.495

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.405

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    89.298

> <r_qp_SAfluorine>
    29.978

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    74.734

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00176636058820296

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,300625067
                    3D
 Structure written by MMmdl.
 49 52  0  0  1  0            999 V2000
   -3.3979   -1.6212   -0.0503 C   0  0  0  0  0  0
   -2.2741   -0.7880   -0.0262 C   0  0  0  0  0  0
   -0.9459   -1.2921    0.0622 C   0  0  0  0  0  0
   -0.7654   -2.6861    0.1218 C   0  0  0  0  0  0
   -1.8816   -3.5200    0.0962 C   0  0  0  0  0  0
   -3.1680   -2.9953    0.0126 C   0  0  0  0  0  0
   -0.0488   -0.1621    0.0697 C   0  0  0  0  0  0
   -0.8505    0.9879   -0.0314 C   0  0  0  0  0  0
   -2.1655    0.5808   -0.0792 N   0  0  0  0  0  0
   -0.5066    2.3971   -0.0915 C   0  0  0  0  0  0
    0.8124    2.6666   -0.0514 N   0  0  0  0  0  0
   -1.3777    3.2637   -0.1965 O   0  0  0  0  0  0
    1.4290    3.9930   -0.1075 C   0  0  0  0  0  0
    1.1652    4.8098   -1.4017 C   0  0  0  0  0  0
    1.8811    6.1743   -1.4218 C   0  0  0  0  0  0
    1.6038    6.9923   -0.1500 C   0  0  0  0  0  0
    1.9897    6.2051    1.1131 C   0  0  0  0  0  0
    1.2886    4.8342    1.1873 C   0  0  0  0  0  0
   -4.4013   -1.2271   -0.1172 H   0  0  0  0  0  0
    0.2248   -3.1122    0.1863 H   0  0  0  0  0  0
   -1.7466   -4.5909    0.1419 H   0  0  0  0  0  0
   -4.0107   -3.6709   -0.0057 H   0  0  0  0  0  0
   -2.9223    1.2456   -0.1525 H   0  0  0  0  0  0
    1.4031    1.9331    0.3139 H   0  0  0  0  0  0
    2.4929    3.7578   -0.1716 H   0  0  0  0  0  0
    1.4608    4.2319   -2.2785 H   0  0  0  0  0  0
    0.0963    5.0033   -1.4979 H   0  0  0  0  0  0
    2.9560    6.0172   -1.5236 H   0  0  0  0  0  0
    1.5737    6.7412   -2.3015 H   0  0  0  0  0  0
    2.1553    7.9326   -0.1850 H   0  0  0  0  0  0
    0.5465    7.2589   -0.1080 H   0  0  0  0  0  0
    3.0707    6.0583    1.1298 H   0  0  0  0  0  0
    1.7512    6.7909    2.0018 H   0  0  0  0  0  0
    0.2296    5.0131    1.3800 H   0  0  0  0  0  0
    1.6749    4.2776    2.0424 H   0  0  0  0  0  0
    1.7235    0.6137   -2.7943 O   0  0  0  0  0  0
    2.7617    0.1900   -1.9346 C   0  0  0  0  0  0
    2.2240   -0.7854   -0.8694 C   0  0  1  0  0  0
    3.2265   -1.1909    0.2006 C   0  0  0  0  0  0
    2.1246   -0.8638    1.1931 C   0  0  0  0  0  0
    1.3281   -0.2262    0.1450 N   0  0  0  0  0  0
    2.0908    1.2157   -3.4458 H   0  0  0  0  0  0
    3.5218   -0.3019   -2.5422 H   0  0  0  0  0  0
    3.2346    1.0601   -1.4771 H   0  0  0  0  0  0
    1.7806   -1.6445   -1.3775 H   0  0  0  0  0  0
    3.5174   -2.2416    0.1769 H   0  0  0  0  0  0
    4.1024   -0.5451    0.2846 H   0  0  0  0  0  0
    1.6316   -1.7327    1.6319 H   0  0  0  0  0  0
    2.4132   -0.1678    1.9815 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 37 38  1  0  0  0
 37 43  1  0  0  0
 37 44  1  0  0  0
 38 41  1  0  0  0
 38 39  1  0  0  0
 38 45  1  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
M  END
> <s_m_entry_id>
7492

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34087.3915174207

> <r_psp_Prime_Solv_GB>
-5193.33898952292

> <r_psp_Prime_Coulomb>
-26461.0683037122

> <r_psp_Prime_vdW>
-4030.89718537894

> <r_psp_Prime_Covalent>
4424.31913979707

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.17111260004

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.208348030105

> <r_psp_Prime_Packing>
-57.6188264131633

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.468899807023

> <r_psp_Prime_Bond_SGB>
49975.2119501034

> <r_psp_Prime_Angle_Covalent>
2230.11894458183

> <r_psp_Prime_Angle_SGB>
-21652.3590350184

> <r_psp_Prime_Torsion_Covalent>
1725.73129540822

> <r_psp_Prime_NB14_LJ>
4241.18826896129

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25574.0346711626

> <r_psp_Prime_NB14_SGB>
-15627.7295662509

> <r_psp_Prime_NBShort_LJ>
-7857.41896080974

> <r_psp_Prime_NBShort_Lipo>
-2178.17111260004

> <r_psp_Prime_NBShort_Elec>
-53051.0556040462

> <r_psp_Prime_NBShort_SGB>
18023.2204032424

> <r_psp_Prime_NBLong_LJ>
-414.666493530484

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1015.95262917146

> <r_psp_Prime_NBLong_SGB>
-1167.22333702217

> <r_psp_Prime_Self_SGB>
-34744.4594045773

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
416

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W09IXVtDSDJdW0NASF0xW0NIMl1bQ0gyXU4xYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0053

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0053

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
26.514488

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,300625067-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1689

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-7.36860572232649

> <r_i_glide_ligand_efficiency>
-0.307025238430271

> <r_i_glide_ligand_efficiency_sa>
-0.885614035460998

> <r_i_glide_ligand_efficiency_ln>
-1.76364547263692

> <r_i_glide_gscore>
-7.36860572232649

> <r_i_glide_evdw>
-28.4783134460449

> <r_i_glide_ecoul>
-1.745929479599

> <r_i_glide_energy>
-30.2242429256439

> <r_i_glide_einternal>
3.49257779121399

> <r_i_glide_emodel>
-30.3159845669349

> <i_i_glide_confnum>
76

> <i_i_glide_posenum>
175

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
300625067

> <s_rge_R1_s_m_title>
300625067

> <s_rge_R1_s_m_entry_id>
17392

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.729

> <s_rge_R1_s_m_smiles>
[*]N1CC[C@@H]1CO

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
590

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
729

> <r_rge_R1_r_sd_MW>
87.1204

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
32.26

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.8455

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OC[C@H]1CCN1

> <i_rge_R1_i_sd_canvasUID>
670

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OC[C@H]1CCN1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
dedc3a14e2823f5f7eec32f101dd1b001cfe193a163aab27e70e5c8a

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-17.5609361813404

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.0800451650357

> <r_psp_MMGBSA_dG_Bind_Covalent>
8.81622464147222

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.11074294692412

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.9945055715925

> <r_psp_MMGBSA_dG_Bind_Packing>
-1.77418398595439

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
24.5392905864865

> <r_psp_MMGBSA_dG_Bind_vdW>
-18.956973739696

> <r_psp_Lig_Strain_Energy>
17.6777268922593

> <r_psp_Lig_Strain_Coulomb>
2.78163624671001

> <r_psp_Lig_Strain_Covalent>
8.81642550958513

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.114230551558581

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.83053889756269

> <r_psp_Lig_Strain_vdW>
6.7959734819683

> <r_psp_Ligand_Energy>
25.4204594944756

> <r_psp_Ligand_Coulomb>
1.92755539583256

> <r_psp_Ligand_Covalent>
25.0963893341839

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.65197469097188

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.3264997468197

> <r_psp_Ligand_vdW>
11.3749892022507

> <r_psp_Complex_Energy>
-34087.3915174207

> <r_psp_Complex_Coulomb>
-26461.0683037122

> <r_psp_Complex_Covalent>
4424.31913979707

> <r_psp_Complex_Hbond>
-550.208348030105

> <r_psp_Complex_Lipo>
-2178.17111260004

> <r_psp_Complex_Packing>
-57.6188264131633

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5193.33898952292

> <r_psp_Complex_vdW>
-4030.89718537894

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-35.2386630735491

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.86168141178496

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.110742946923892

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.1087361231457

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-1.77418398595444

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
25.3698294840515

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-25.7529472216688

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-0.731705674222515

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.09755851133377

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-4.20313784704825

> <r_i_glide_lipo>
-4.26674673698313

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.24638073019994

> <r_i_glide_erotb>
0.875335223451053

> <r_i_glide_esite>
-0.0450083843523771

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2316

> <s_rge_R1_s_st_Chirality_1>
3_R_6_2_4_10

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   327.425

> <r_qp_dipole>
     4.753

> <r_qp_SASA>
   600.434

> <r_qp_FOSA>
   354.132

> <r_qp_FISA>
    84.661

> <r_qp_PISA>
   161.642

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1082.529

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0208703

> <r_qp_ACxDN^.5/SA>
   0.0121156

> <r_qp_glob>
   0.8491657

> <r_qp_QPpolrz>
    36.144

> <r_qp_QPlogPC16>
    10.705

> <r_qp_QPlogPoct>
    18.461

> <r_qp_QPlogPw>
    10.488

> <r_qp_QPlogPo/w>
     3.553

> <r_qp_QPlogS>
    -4.751

> <r_qp_CIQPlogS>
    -4.321

> <r_qp_QPlogHERG>
    -4.744

> <r_qp_QPPCaco>
  1559.768

> <r_qp_QPlogBB>
    -0.460

> <r_qp_QPPMDCK>
   799.880

> <r_qp_QPlogKp>
    -2.126

> <r_qp_IP(eV)>
     8.295

> <r_qp_EA(eV)>
     0.386

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.438

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    72.810

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0433889471333894

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,300625067
                    3D
 Structure written by MMmdl.
 50 53  0  0  1  0            999 V2000
   -3.3723   -1.3889   -0.0177 C   0  0  0  0  0  0
   -2.2386   -0.5688   -0.0135 C   0  0  0  0  0  0
   -0.9167   -1.0932   -0.1015 C   0  0  0  0  0  0
   -0.7501   -2.4864   -0.1830 C   0  0  0  0  0  0
   -1.8780   -3.3049   -0.1863 C   0  0  0  0  0  0
   -3.1586   -2.7647   -0.1068 C   0  0  0  0  0  0
   -0.0196    0.0320   -0.0747 C   0  0  0  0  0  0
   -0.7919    1.1898    0.0457 C   0  0  0  0  0  0
   -2.1132    0.8006    0.0735 N   0  0  0  0  0  0
   -0.3997    2.5789    0.1338 C   0  0  0  0  0  0
    0.9271    2.7942    0.0576 N   0  0  0  0  0  0
   -1.2350    3.4779    0.2528 O   0  0  0  0  0  0
    1.5975    4.0928    0.1314 C   0  0  0  0  0  0
    1.5475    4.7743    1.5251 C   0  0  0  0  0  0
    2.3156    6.1090    1.5903 C   0  0  0  0  0  0
    3.7501    5.9857    1.0513 C   0  0  0  0  0  0
    3.7624    5.4146   -0.3758 C   0  0  0  0  0  0
    3.0238    4.0650   -0.4696 C   0  0  0  0  0  0
   -4.3719   -0.9847    0.0482 H   0  0  0  0  0  0
    0.2346   -2.9256   -0.2388 H   0  0  0  0  0  0
   -1.7575   -4.3766   -0.2498 H   0  0  0  0  0  0
   -4.0097   -3.4299   -0.1110 H   0  0  0  0  0  0
   -2.8619    1.4739    0.1536 H   0  0  0  0  0  0
    1.5317    1.9855    0.0531 H   0  0  0  0  0  0
    1.0426    4.7604   -0.5331 H   0  0  0  0  0  0
    0.5142    4.9457    1.8297 H   0  0  0  0  0  0
    1.9857    4.0992    2.2621 H   0  0  0  0  0  0
    1.7770    6.8631    1.0141 H   0  0  0  0  0  0
    2.3363    6.4735    2.6181 H   0  0  0  0  0  0
    4.2370    6.9615    1.0656 H   0  0  0  0  0  0
    4.3358    5.3422    1.7096 H   0  0  0  0  0  0
    3.2963    6.1299   -1.0553 H   0  0  0  0  0  0
    4.7910    5.2986   -0.7197 H   0  0  0  0  0  0
    3.6176    3.3232    0.0671 H   0  0  0  0  0  0
    2.9872    3.7460   -1.5125 H   0  0  0  0  0  0
    1.3486   -0.0201   -0.1301 O   0  0  0  0  0  0
    1.8503   -0.4799   -1.3801 C   0  0  0  0  0  0
    3.3776   -0.3044   -1.3963 C   0  0  2  0  0  0
    4.1452   -1.0981   -2.4674 C   0  0  0  0  0  0
    5.1613   -1.4634   -1.3760 C   0  0  0  0  0  0
    4.1510   -1.0480   -0.3091 N   0  3  0  0  0  0
    1.5906   -1.5295   -1.5263 H   0  0  0  0  0  0
    1.4098    0.0797   -2.2083 H   0  0  0  0  0  0
    3.6419    0.7526   -1.3135 H   0  0  0  0  0  0
    3.6065   -1.9573   -2.8729 H   0  0  0  0  0  0
    4.5393   -0.5041   -3.2931 H   0  0  0  0  0  0
    5.3911   -2.5225   -1.2495 H   0  0  0  0  0  0
    6.0375   -0.8195   -1.2775 H   0  0  0  0  0  0
    4.5369   -0.4439    0.4031 H   0  0  0  0  0  0
    3.6302   -1.8281    0.0671 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 42  1  0  0  0
 37 43  1  0  0  0
 38 41  1  0  0  0
 38 39  1  0  0  0
 38 44  1  0  0  0
 39 40  1  0  0  0
 39 45  1  0  0  0
 39 46  1  0  0  0
 40 41  1  0  0  0
 40 47  1  0  0  0
 40 48  1  0  0  0
 41 49  1  0  0  0
 41 50  1  0  0  0
M  CHG  1  41   1
M  END
> <s_m_entry_id>
7687

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34104.6642674922

> <r_psp_Prime_Solv_GB>
-5268.17415036901

> <r_psp_Prime_Coulomb>
-26393.871188315

> <r_psp_Prime_vdW>
-4051.08778888245

> <r_psp_Prime_Covalent>
4432.31590007542

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.99075060558

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.603755408059

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.551694243609

> <r_psp_Prime_Bond_SGB>
49961.4586590203

> <r_psp_Prime_Angle_Covalent>
2226.4254621816

> <r_psp_Prime_Angle_SGB>
-21647.3689416546

> <r_psp_Prime_Torsion_Covalent>
1739.33874365021

> <r_psp_Prime_NB14_LJ>
4240.67575059136

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25576.8313521713

> <r_psp_Prime_NB14_SGB>
-15623.6264597071

> <r_psp_Prime_NBShort_LJ>
-7876.73228311091

> <r_psp_Prime_NBShort_Lipo>
-2176.99075060558

> <r_psp_Prime_NBShort_Elec>
-53029.8056877604

> <r_psp_Prime_NBShort_SGB>
17987.910554706

> <r_psp_Prime_NBLong_LJ>
-415.031256362908

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1059.10314727406

> <r_psp_Prime_NBLong_SGB>
-1211.2459233146

> <r_psp_Prime_Self_SGB>
-34735.302039419

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
611

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W05IXTFbQ0gyXVtDSDJdW0NASF0xW0NIMl1PYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0001

> <r_epik_Ionization_Penalty_Charging>
  0.0001

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.00014265618735209

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
46.136328

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,300625067-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1687

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-7.20708819408519

> <r_i_glide_ligand_efficiency>
-0.300295341420216

> <r_i_glide_ligand_efficiency_sa>
-0.866201653339635

> <r_i_glide_ligand_efficiency_ln>
-1.72498691657235

> <r_i_glide_gscore>
-7.20708819408519

> <r_i_glide_evdw>
-37.4390754699707

> <r_i_glide_ecoul>
-2.88848161697388

> <r_i_glide_energy>
-40.3275570869446

> <r_i_glide_einternal>
5.73195457458496

> <r_i_glide_emodel>
-53.1793798861262

> <i_i_glide_confnum>
73

> <i_i_glide_posenum>
370

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
300625067

> <s_rge_R1_s_m_title>
300625067

> <s_rge_R1_s_m_entry_id>
17391

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.729

> <s_rge_R1_s_m_smiles>
[*]OC[C@H]1CCN1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
590

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
729

> <r_rge_R1_r_sd_MW>
87.1204

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
32.26

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.8455

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OC[C@H]1CCN1

> <i_rge_R1_i_sd_canvasUID>
670

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OC[C@H]1CCN1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
a0377738878045fa7ebe21e853bc53d152ba32261ff4912a21fdd08d

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-41.9262539920237

> <r_psp_MMGBSA_dG_Bind_Coulomb>
52.8918100102601

> <r_psp_MMGBSA_dG_Bind_Covalent>
7.76748123973903

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.50615032487849

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.050257213542

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-39.7050103211777

> <r_psp_MMGBSA_dG_Bind_vdW>
-38.3241273823342

> <r_psp_Lig_Strain_Energy>
12.1618491233782

> <r_psp_Lig_Strain_Coulomb>
-1.90175967722552

> <r_psp_Lig_Strain_Covalent>
7.76768210785312

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.666805837430494

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
1.15225598959599

> <r_psp_Lig_Strain_vdW>
4.47686486572408

> <r_psp_Ligand_Energy>
32.5130272336125

> <r_psp_Ligand_Coulomb>
12.1528156177637

> <r_psp_Ligand_Covalent>
34.1418930142725

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.41586105455935

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-21.9173596852388

> <r_psp_Ligand_vdW>
10.5515393413744

> <r_psp_Complex_Energy>
-34104.6642674922

> <r_psp_Complex_Coulomb>
-26393.871188315

> <r_psp_Complex_Covalent>
4432.31590007542

> <r_psp_Complex_Hbond>
-550.603755408059

> <r_psp_Complex_Lipo>
-2176.99075060558

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5268.17415036901

> <r_psp_Complex_vdW>
-4051.08778888245

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-54.0881031153549

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
54.7935696874447

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.506150324878263

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.7170630509672

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-40.8572663107716

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-42.8009922480628

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.74692724966765

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.62039087450148

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.0348764507259

> <r_i_glide_lipo>
-3.93851310055686

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.00806404674022

> <r_i_glide_erotb>
1.04471496925651

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2365

> <s_rge_R1_s_st_Chirality_1>
3_R_6_2_4_10

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   327.425

> <r_qp_dipole>
     4.476

> <r_qp_SASA>
   626.822

> <r_qp_FOSA>
   358.805

> <r_qp_FISA>
    92.617

> <r_qp_PISA>
   175.400

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1107.482

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0180906

> <r_qp_ACxDN^.5/SA>
   0.0089805

> <r_qp_glob>
   0.8258705

> <r_qp_QPpolrz>
    36.632

> <r_qp_QPlogPC16>
    11.061

> <r_qp_QPlogPoct>
    18.032

> <r_qp_QPlogPw>
     9.543

> <r_qp_QPlogPo/w>
     4.001

> <r_qp_QPlogS>
    -5.273

> <r_qp_CIQPlogS>
    -4.638

> <r_qp_QPlogHERG>
    -5.186

> <r_qp_QPPCaco>
  1311.029

> <r_qp_QPlogBB>
    -0.643

> <r_qp_QPPMDCK>
   662.941

> <r_qp_QPlogKp>
    -2.129

> <r_qp_IP(eV)>
     8.445

> <r_qp_EA(eV)>
     0.561

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.586

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    73.763

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0130000182368845

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,300625067
                    3D
 Structure written by MMmdl.
 49 52  0  0  1  0            999 V2000
   -3.3902   -1.4209   -0.2448 C   0  0  0  0  0  0
   -2.2210   -0.6530   -0.2069 C   0  0  0  0  0  0
   -0.9257   -1.2322   -0.0927 C   0  0  0  0  0  0
   -0.8267   -2.6333   -0.0158 C   0  0  0  0  0  0
   -1.9887   -3.4018   -0.0504 C   0  0  0  0  0  0
   -3.2412   -2.8051   -0.1625 C   0  0  0  0  0  0
    0.0358   -0.1563   -0.0960 C   0  0  0  0  0  0
   -0.7000    1.0375   -0.1628 C   0  0  0  0  0  0
   -2.0324    0.7067   -0.2705 N   0  0  0  0  0  0
   -0.2670    2.4164   -0.2521 C   0  0  0  0  0  0
    0.9733    2.6517    0.2152 N   0  0  0  0  0  0
   -1.0092    3.2957   -0.6959 O   0  0  0  0  0  0
    1.6532    3.9477    0.2350 C   0  0  0  0  0  0
    2.8298    3.9982    1.2391 C   0  0  0  0  0  0
    3.5687    5.3511    1.2590 C   0  0  0  0  0  0
    3.9917    5.8038   -0.1478 C   0  0  0  0  0  0
    2.7885    5.8512   -1.1033 C   0  0  0  0  0  0
    2.0341    4.5083   -1.1615 C   0  0  0  0  0  0
   -4.3681   -0.9709   -0.3335 H   0  0  0  0  0  0
    0.1363   -3.1146    0.0687 H   0  0  0  0  0  0
   -1.9171   -4.4780    0.0092 H   0  0  0  0  0  0
   -4.1210   -3.4316   -0.1876 H   0  0  0  0  0  0
   -2.7471    1.4140   -0.3668 H   0  0  0  0  0  0
    1.5278    1.8561    0.4979 H   0  0  0  0  0  0
    0.9290    4.6600    0.6391 H   0  0  0  0  0  0
    2.4775    3.7643    2.2450 H   0  0  0  0  0  0
    3.5544    3.2277    0.9709 H   0  0  0  0  0  0
    2.9216    6.1093    1.7032 H   0  0  0  0  0  0
    4.4441    5.2850    1.9061 H   0  0  0  0  0  0
    4.4641    6.7855   -0.0964 H   0  0  0  0  0  0
    4.7466    5.1215   -0.5418 H   0  0  0  0  0  0
    2.1020    6.6355   -0.7802 H   0  0  0  0  0  0
    3.1196    6.1333   -2.1035 H   0  0  0  0  0  0
    2.6742    3.7838   -1.6677 H   0  0  0  0  0  0
    1.1444    4.6288   -1.7806 H   0  0  0  0  0  0
    1.6195    0.6260    2.8924 O   0  0  0  0  0  0
    2.6883    0.0736    2.1518 C   0  0  0  0  0  0
    2.1638   -0.8906    1.0710 C   0  0  2  0  0  0
    3.2195   -1.4155    0.1101 C   0  0  0  0  0  0
    2.2480   -1.0255   -0.9892 C   0  0  0  0  0  0
    1.4076   -0.3001   -0.0366 N   0  0  0  0  0  0
    1.9809    1.2078    3.5651 H   0  0  0  0  0  0
    3.2848    0.8753    1.7153 H   0  0  0  0  0  0
    3.3368   -0.4619    2.8456 H   0  0  0  0  0  0
    1.6082   -1.6915    1.5635 H   0  0  0  0  0  0
    4.1542   -0.8522    0.0935 H   0  0  0  0  0  0
    3.4100   -2.4868    0.1860 H   0  0  0  0  0  0
    2.6669   -0.3742   -1.7571 H   0  0  0  0  0  0
    1.7294   -1.8629   -1.4588 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 37 38  1  0  0  0
 37 43  1  0  0  0
 37 44  1  0  0  0
 38 41  1  0  0  0
 38 39  1  0  0  0
 38 45  1  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
M  END
> <s_m_entry_id>
7457

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34124.0060765668

> <r_psp_Prime_Solv_GB>
-5188.185408222

> <r_psp_Prime_Coulomb>
-26472.5401275485

> <r_psp_Prime_vdW>
-4056.8151322858

> <r_psp_Prime_Covalent>
4415.75252306725

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.3542480097

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.611149580429

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.173570464958

> <r_psp_Prime_Bond_SGB>
49977.9548828394

> <r_psp_Prime_Angle_Covalent>
2223.17082393861

> <r_psp_Prime_Angle_SGB>
-21651.5241557246

> <r_psp_Prime_Torsion_Covalent>
1725.40812866368

> <r_psp_Prime_NB14_LJ>
4239.45039288289

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25573.2366823748

> <r_psp_Prime_NB14_SGB>
-15627.1872515478

> <r_psp_Prime_NBShort_LJ>
-7881.6973757483

> <r_psp_Prime_NBShort_Lipo>
-2175.3542480097

> <r_psp_Prime_NBShort_Elec>
-53062.7445382023

> <r_psp_Prime_NBShort_SGB>
18024.1577837756

> <r_psp_Prime_NBLong_LJ>
-414.568149420396

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.96772827899

> <r_psp_Prime_NBLong_SGB>
-1163.50821766225

> <r_psp_Prime_Self_SGB>
-34748.0784499024

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
381

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W09IXVtDSDJdW0NAQEhdMVtDSDJdW0NIMl1OMWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0053

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0053

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
25.883562

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,300625067-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1690

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-9.35923929672325

> <r_i_glide_ligand_efficiency>
-0.389968304030135

> <r_i_glide_ligand_efficiency_sa>
-1.12486323665032

> <r_i_glide_ligand_efficiency_ln>
-2.24009543121272

> <r_i_glide_gscore>
-9.35923929672325

> <r_i_glide_evdw>
-42.2251892089844

> <r_i_glide_ecoul>
-4.12165069580078

> <r_i_glide_energy>
-46.3468399047852

> <r_i_glide_einternal>
6.07679462432861

> <r_i_glide_emodel>
-69.4551493048889

> <i_i_glide_confnum>
52

> <i_i_glide_posenum>
24

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
300625067

> <s_rge_R1_s_m_title>
300625067

> <s_rge_R1_s_m_entry_id>
17392

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.729

> <s_rge_R1_s_m_smiles>
[*]N1CC[C@@H]1CO

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
590

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
729

> <r_rge_R1_r_sd_MW>
87.1204

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
32.26

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.8455

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OC[C@H]1CCN1

> <i_rge_R1_i_sd_canvasUID>
670

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OC[C@H]1CCN1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
a646d1b1d83982f968104d9dbddc5c524d3d75fe80cccb6e526c1f00

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-44.3386127775011

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-9.87642062683153

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.6105003825478

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.513544497247949

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.3217438558841

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.3625217812441

> <r_psp_MMGBSA_dG_Bind_vdW>
-43.5999259612249

> <r_psp_Lig_Strain_Energy>
8.03279573204827

> <r_psp_Lig_Strain_Coulomb>
1.69016826476532

> <r_psp_Lig_Strain_Covalent>
4.61070125066118

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0286550759132642

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.3535390680259

> <r_psp_Lig_Strain_vdW>
3.05681020873443

> <r_psp_Ligand_Energy>
15.5835769445452

> <r_psp_Ligand_Coulomb>
-3.74789297867864

> <r_psp_Ligand_Covalent>
20.7354968632926

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.50787181633245

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.99614964065194

> <r_psp_Ligand_vdW>
10.0999945169156

> <r_psp_Complex_Energy>
-34124.0060765668

> <r_psp_Complex_Coulomb>
-26472.5401275485

> <r_psp_Complex_Covalent>
4415.75252306725

> <r_psp_Complex_Hbond>
-550.611149580429

> <r_psp_Complex_Lipo>
-2175.3542480097

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.185408222

> <r_psp_Complex_vdW>
-4056.8151322858

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-52.371408509498

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-11.5665888916374

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.513544497247722

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.3503989317919

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
29.7160608492713

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.656736169964

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.84744219906255

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.77116329859382

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.6122646040223

> <r_i_glide_lipo>
-4.8205095654179

> <r_i_glide_hbond>
-0.32

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.36455788993707

> <r_i_glide_erotb>
0.875335223451053

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
92

> <s_rge_R1_s_st_Chirality_1>
3_R_6_2_4_10

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   327.425

> <r_qp_dipole>
     5.317

> <r_qp_SASA>
   593.023

> <r_qp_FOSA>
   340.477

> <r_qp_FISA>
    92.782

> <r_qp_PISA>
   159.765

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1073.656

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0263268

> <r_qp_ACxDN^.5/SA>
   0.0122670

> <r_qp_glob>
   0.8550733

> <r_qp_QPpolrz>
    35.771

> <r_qp_QPlogPC16>
    10.680

> <r_qp_QPlogPoct>
    18.460

> <r_qp_QPlogPw>
    10.513

> <r_qp_QPlogPo/w>
     3.444

> <r_qp_QPlogS>
    -4.626

> <r_qp_CIQPlogS>
    -4.321

> <r_qp_QPlogHERG>
    -4.639

> <r_qp_QPPCaco>
  1306.315

> <r_qp_QPlogBB>
    -0.524

> <r_qp_QPPMDCK>
   660.365

> <r_qp_QPlogKp>
    -2.283

> <r_qp_IP(eV)>
     8.304

> <r_qp_EA(eV)>
     0.364

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.419

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    74.444

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0404018223779954

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,300632615
                    3D
 Structure written by MMmdl.
 51 54  0  0  1  0            999 V2000
   -3.3305    1.7672   -0.1978 C   0  0  0  0  0  0
   -2.2468    0.8823   -0.2084 C   0  0  0  0  0  0
   -0.8892    1.3196   -0.2585 C   0  0  0  0  0  0
   -0.6509    2.7084   -0.3063 C   0  0  0  0  0  0
   -1.7278    3.5923   -0.2976 C   0  0  0  0  0  0
   -3.0376    3.1287   -0.2432 C   0  0  0  0  0  0
   -0.0633    0.1273   -0.2444 C   0  0  0  0  0  0
   -0.9276   -0.9733   -0.2142 C   0  0  0  0  0  0
   -2.2186   -0.4909   -0.1753 N   0  0  0  0  0  0
   -0.5996   -2.3878   -0.1643 C   0  0  0  0  0  0
   -1.6421   -3.2270   -0.3354 N   0  0  0  0  0  0
    0.5591   -2.7715    0.0060 O   0  0  0  0  0  0
   -1.5782   -4.6901   -0.3204 C   0  0  0  0  0  0
   -1.2454   -5.3199    1.0590 C   0  0  0  0  0  0
   -1.2401   -6.8615    1.0506 C   0  0  0  0  0  0
   -2.5219   -7.4472    0.4373 C   0  0  0  0  0  0
   -2.7644   -6.8940   -0.9761 C   0  0  0  0  0  0
   -2.8002   -5.3532   -1.0010 C   0  0  0  0  0  0
   -4.3526    1.4203   -0.1578 H   0  0  0  0  0  0
    0.3476    3.1104   -0.3487 H   0  0  0  0  0  0
   -1.5433    4.6561   -0.3336 H   0  0  0  0  0  0
   -3.8481    3.8429   -0.2376 H   0  0  0  0  0  0
   -3.0163   -1.1080   -0.1315 H   0  0  0  0  0  0
   -2.5684   -2.8317   -0.3967 H   0  0  0  0  0  0
   -0.7379   -4.9609   -0.9649 H   0  0  0  0  0  0
   -0.2786   -4.9657    1.4186 H   0  0  0  0  0  0
   -1.9909   -4.9913    1.7847 H   0  0  0  0  0  0
   -0.3763   -7.2154    0.4860 H   0  0  0  0  0  0
   -1.1100   -7.2364    2.0665 H   0  0  0  0  0  0
   -2.4549   -8.5354    0.4042 H   0  0  0  0  0  0
   -3.3752   -7.2129    1.0756 H   0  0  0  0  0  0
   -1.9765   -7.2473   -1.6431 H   0  0  0  0  0  0
   -3.6983   -7.2922   -1.3747 H   0  0  0  0  0  0
   -3.7071   -5.0341   -0.4847 H   0  0  0  0  0  0
   -2.8880   -5.0123   -2.0337 H   0  0  0  0  0  0
    1.3155    0.1004   -0.2696 N   0  0  0  0  0  0
    2.2626    1.1658    0.0194 C   0  0  0  0  0  0
    2.2479    1.6205    1.4978 C   0  0  0  0  0  0
    2.7721    0.5916    2.5163 C   0  0  0  0  0  0
    4.1237    1.3026    2.5146 N   0  3  0  0  0  0
    3.4249    2.5202    1.9118 C   0  0  0  0  0  0
    1.7697   -0.8025   -0.2692 H   0  0  0  0  0  0
    3.2521    0.7846   -0.2356 H   0  0  0  0  0  0
    2.0991    2.0014   -0.6591 H   0  0  0  0  0  0
    1.2646    2.0289    1.7349 H   0  0  0  0  0  0
    2.3644    0.6447    3.5278 H   0  0  0  0  0  0
    2.9106   -0.4332    2.1678 H   0  0  0  0  0  0
    4.0493    2.9266    1.1144 H   0  0  0  0  0  0
    3.2425    3.2358    2.7161 H   0  0  0  0  0  0
    4.5068    1.4614    3.4360 H   0  0  0  0  0  0
    4.7806    0.8789    1.8744 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 37 38  1  0  0  0
 37 43  1  0  0  0
 37 44  1  0  0  0
 38 41  1  0  0  0
 38 39  1  0  0  0
 38 45  1  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 50  1  0  0  0
 40 51  1  0  0  0
 41 48  1  0  0  0
 41 49  1  0  0  0
M  CHG  1  40   1
M  END
> <s_m_entry_id>
7606

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34095.9150255386

> <r_psp_Prime_Solv_GB>
-5259.80045327245

> <r_psp_Prime_Coulomb>
-26392.8549758677

> <r_psp_Prime_vdW>
-4051.20830619797

> <r_psp_Prime_Covalent>
4435.19656246194

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2180.69366799241

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.301650682455

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.007760612863

> <r_psp_Prime_Bond_SGB>
49971.0833821412

> <r_psp_Prime_Angle_Covalent>
2228.47391232515

> <r_psp_Prime_Angle_SGB>
-21651.2316452912

> <r_psp_Prime_Torsion_Covalent>
1739.71488952392

> <r_psp_Prime_NB14_LJ>
4239.31409100966

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25581.4471249284

> <r_psp_Prime_NB14_SGB>
-15625.0906755674

> <r_psp_Prime_NBShort_LJ>
-7875.74315378221

> <r_psp_Prime_NBShort_Lipo>
-2180.69366799241

> <r_psp_Prime_NBShort_Elec>
-53046.0316194636

> <r_psp_Prime_NBShort_SGB>
18010.2473492126

> <r_psp_Prime_NBLong_LJ>
-414.779243425418

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1071.72951866753

> <r_psp_Prime_NBLong_SGB>
-1223.57879453911

> <r_psp_Prime_Self_SGB>
-34741.2300692286

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
530

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIMl0xW05IXVtDSDJdW0NIXTFbQ0gyXVtOSF1jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0001

> <r_epik_Ionization_Penalty_Charging>
  0.0001

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
7.61725755034644e-005

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
52.144356

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,300632615-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1691

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-9.16669222709307

> <r_i_glide_ligand_efficiency>
-0.381945509462211

> <r_i_glide_ligand_efficiency_sa>
-1.10172149263833

> <r_i_glide_ligand_efficiency_ln>
-2.19401008204092

> <r_i_glide_gscore>
-9.16669222709307

> <r_i_glide_evdw>
-37.865291595459

> <r_i_glide_ecoul>
-5.25416421890259

> <r_i_glide_energy>
-43.1194558143616

> <r_i_glide_einternal>
1.74985659122467

> <r_i_glide_emodel>
-62.9015543364576

> <i_i_glide_confnum>
108

> <i_i_glide_posenum>
290

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
300632615

> <s_rge_R1_s_m_title>
300632615

> <s_rge_R1_s_m_entry_id>
17393

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.730

> <s_rge_R1_s_m_smiles>
[*]NCC1CNC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
591

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
730

> <r_rge_R1_r_sd_MW>
86.1356

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
38.05

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-1.1698

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NCC1CNC1

> <i_rge_R1_i_sd_canvasUID>
671

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NCC1CNC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
492e9d8b6eaa77cddd666e0cfebc6755badef7fb510a1d742bd5700d

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-44.6466201258881

> <r_psp_MMGBSA_dG_Bind_Coulomb>
49.8371575731944

> <r_psp_MMGBSA_dG_Bind_Covalent>
8.42895954413507

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.204045599273627

> <r_psp_MMGBSA_dG_Bind_Lipo>
-27.8734915973764

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-34.9485692646904

> <r_psp_MMGBSA_dG_Bind_vdW>
-39.8866307817866

> <r_psp_Lig_Strain_Energy>
9.71023610444668

> <r_psp_Lig_Strain_Coulomb>
0.91491960070385

> <r_psp_Lig_Strain_Covalent>
8.42916041225008

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.211658204371285

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.168060849196024

> <r_psp_Lig_Strain_vdW>
0.322558736317491

> <r_psp_Ligand_Energy>
43.9826353211096

> <r_psp_Ligand_Coulomb>
16.2236805021269

> <r_psp_Ligand_Covalent>
36.361077096395

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.29554405754936

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-18.3001036451713

> <r_psp_Ligand_vdW>
11.9935254253084

> <r_psp_Complex_Energy>
-34095.9150255386

> <r_psp_Complex_Coulomb>
-26392.8549758677

> <r_psp_Complex_Covalent>
4435.19656246194

> <r_psp_Complex_Hbond>
-550.301650682455

> <r_psp_Complex_Lipo>
-2180.69366799241

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5259.80045327245

> <r_psp_Complex_vdW>
-4051.20830619797

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-54.3568562302826

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
48.9222379724524

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.00020086811400688

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.2040455992734

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-28.0851498017428

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-34.7805084154925

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-40.2091895181088

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.86027583857867

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.79041375786801

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.6859848960275

> <r_i_glide_lipo>
-5.39521474977773

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.14035921548646

> <r_i_glide_erotb>
1.05027095077946

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
187

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   326.441

> <r_qp_dipole>
     5.280

> <r_qp_SASA>
   647.066

> <r_qp_FOSA>
   385.270

> <r_qp_FISA>
    98.475

> <r_qp_PISA>
   163.321

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1124.668

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0247864

> <r_qp_ACxDN^.5/SA>
   0.0066919

> <r_qp_glob>
   0.8082874

> <r_qp_QPpolrz>
    37.204

> <r_qp_QPlogPC16>
    11.178

> <r_qp_QPlogPoct>
    17.866

> <r_qp_QPlogPw>
     8.811

> <r_qp_QPlogPo/w>
     3.795

> <r_qp_QPlogS>
    -4.601

> <r_qp_CIQPlogS>
    -3.821

> <r_qp_QPlogHERG>
    -6.139

> <r_qp_QPPCaco>
   287.714

> <r_qp_QPlogBB>
    -0.344

> <r_qp_QPPMDCK>
   142.374

> <r_qp_QPlogKp>
    -4.342

> <r_qp_IP(eV)>
     7.533

> <r_qp_EA(eV)>
     0.294

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.738

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    93.176

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    77.734

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.000372782999619348

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,300637868
                    3D
 Structure written by MMmdl.
 53 55  0  0  1  0            999 V2000
   -3.4275    1.6527   -0.0000 C   0  0  0  0  0  0
   -2.3251    0.7911    0.0000 C   0  0  0  0  0  0
   -0.9772    1.2586    0.0000 C   0  0  0  0  0  0
   -0.7661    2.6524    0.0000 C   0  0  0  0  0  0
   -1.8620    3.5131    0.0000 C   0  0  0  0  0  0
   -3.1627    3.0208    0.0000 C   0  0  0  0  0  0
   -0.1255    0.0858    0.0000 C   0  0  0  0  0  0
   -0.9633   -1.0351    0.0000 C   0  0  0  0  0  0
   -2.2661   -0.5819   -0.0000 N   0  0  0  0  0  0
   -0.6005   -2.4429    0.0000 C   0  0  0  0  0  0
   -1.6388   -3.3043   -0.0000 N   0  0  0  0  0  0
    0.5790   -2.7999    0.0000 O   0  0  0  0  0  0
   -1.5537   -4.7665   -0.0000 C   0  0  0  0  0  0
   -2.1478   -5.3992    1.2829 C   0  0  0  0  0  0
   -2.1507   -6.9405    1.2685 C   0  0  0  0  0  0
   -2.8086   -7.5070   -0.0000 C   0  0  0  0  0  0
   -2.1507   -6.9405   -1.2685 C   0  0  0  0  0  0
   -2.1478   -5.3992   -1.2829 C   0  0  0  0  0  0
   -4.4423    1.2832   -0.0000 H   0  0  0  0  0  0
    0.2273    3.0716    0.0000 H   0  0  0  0  0  0
   -1.6992    4.5811    0.0000 H   0  0  0  0  0  0
   -3.9883    3.7176    0.0000 H   0  0  0  0  0  0
   -3.0505   -1.2171   -0.0000 H   0  0  0  0  0  0
   -2.5731   -2.9236   -0.0000 H   0  0  0  0  0  0
   -0.5021   -5.0639   -0.0000 H   0  0  0  0  0  0
   -1.5992   -5.0502    2.1591 H   0  0  0  0  0  0
   -3.1785   -5.0610    1.4029 H   0  0  0  0  0  0
   -1.1239   -7.3036    1.3365 H   0  0  0  0  0  0
   -2.6640   -7.3186    2.1535 H   0  0  0  0  0  0
   -2.7425   -8.5956   -0.0000 H   0  0  0  0  0  0
   -3.8726   -7.2650   -0.0000 H   0  0  0  0  0  0
   -1.1239   -7.3036   -1.3365 H   0  0  0  0  0  0
   -2.6640   -7.3186   -2.1536 H   0  0  0  0  0  0
   -3.1785   -5.0610   -1.4029 H   0  0  0  0  0  0
   -1.5992   -5.0502   -2.1591 H   0  0  0  0  0  0
    4.0259    0.0509    1.2635 C   0  0  0  0  0  0
    3.6639    0.8681    0.0001 C   0  0  0  0  0  0
    4.4875    2.1751   -0.0000 C   0  0  0  0  0  0
    4.0259    0.0509   -1.2636 C   0  0  0  0  0  0
    2.1559    1.2410   -0.0000 C   0  0  0  0  0  0
    1.2520    0.0991    0.0000 N   0  0  0  0  0  0
    5.0944   -0.1642    1.3094 H   0  0  0  0  0  0
    3.5048   -0.9070    1.2905 H   0  0  0  0  0  0
    3.7630    0.5888    2.1755 H   0  0  0  0  0  0
    4.2717    2.7849    0.8786 H   0  0  0  0  0  0
    4.2717    2.7849   -0.8786 H   0  0  0  0  0  0
    5.5598    1.9747    0.0000 H   0  0  0  0  0  0
    5.0944   -0.1642   -1.3094 H   0  0  0  0  0  0
    3.7630    0.5888   -2.1754 H   0  0  0  0  0  0
    3.5048   -0.9070   -1.2904 H   0  0  0  0  0  0
    1.9363    1.8481    0.8795 H   0  0  0  0  0  0
    1.9363    1.8481   -0.8794 H   0  0  0  0  0  0
    1.7530   -0.7784    0.0000 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 38 45  1  0  0  0
 38 46  1  0  0  0
 38 47  1  0  0  0
 39 48  1  0  0  0
 39 49  1  0  0  0
 39 50  1  0  0  0
 40 41  1  0  0  0
 40 51  1  0  0  0
 40 52  1  0  0  0
 41 53  1  0  0  0
M  END
> <s_m_entry_id>
7945

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34113.6779739196

> <r_psp_Prime_Solv_GB>
-5190.09472548106

> <r_psp_Prime_Coulomb>
-26469.3230075246

> <r_psp_Prime_vdW>
-4051.23449334135

> <r_psp_Prime_Covalent>
4420.67647666983

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.19182386115

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.257866393771

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.602405117974

> <r_psp_Prime_Bond_SGB>
49973.932259204

> <r_psp_Prime_Angle_Covalent>
2223.11392086224

> <r_psp_Prime_Angle_SGB>
-21652.5848386487

> <r_psp_Prime_Torsion_Covalent>
1730.96015068962

> <r_psp_Prime_NB14_LJ>
4242.04285278534

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25562.4821369275

> <r_psp_Prime_NB14_SGB>
-15624.6468180515

> <r_psp_Prime_NBShort_LJ>
-7878.36647536138

> <r_psp_Prime_NBShort_Lipo>
-2177.19182386115

> <r_psp_Prime_NBShort_Elec>
-53049.9926399815

> <r_psp_Prime_NBShort_SGB>
18021.5829654907

> <r_psp_Prime_NBLong_LJ>
-414.910870765316

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.1874955294

> <r_psp_Prime_NBLong_SGB>
-1165.00480183138

> <r_psp_Prime_Self_SGB>
-34743.3734916441

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
869

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtOSF1bQ0gyXUMoW0NIM10pKFtDSDNdKVtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
37.310918

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,300637868-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2362

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-7.43755938998092

> <r_i_glide_ligand_efficiency>
-0.309898307915872

> <r_i_glide_ligand_efficiency_sa>
-0.893901401914362

> <r_i_glide_ligand_efficiency_ln>
-1.78014924938426

> <r_i_glide_gscore>
-7.43755938998092

> <r_i_glide_evdw>
-36.1144561767578

> <r_i_glide_ecoul>
-0.92535001039505

> <r_i_glide_energy>
-37.0398061871529

> <r_i_glide_einternal>
2.19701266288757

> <r_i_glide_emodel>
-45.8681893997614

> <i_i_glide_confnum>
7

> <i_i_glide_posenum>
270

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
300637868

> <s_rge_R1_s_m_title>
300637868

> <s_rge_R1_s_m_entry_id>
17927

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.972

> <s_rge_R1_s_m_smiles>
[*]NCC(C)(C)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
804

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
972

> <r_rge_R1_r_sd_MW>
87.1634

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.02

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.8179

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(C)(C)CN

> <i_rge_R1_i_sd_canvasUID>
913

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(C)(C)CN

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
9f88eefe4cf15e05586eab301715932815f56cc5ea223504245b0a0d

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-40.650568269426

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.98377302835797

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.20471840278788

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.160261310589703

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.9923667085322

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
24.2170457155171

> <r_psp_MMGBSA_dG_Bind_vdW>
-41.9359313401787

> <r_psp_Lig_Strain_Energy>
10.2204856765404

> <r_psp_Lig_Strain_Coulomb>
0.270820037418989

> <r_psp_Lig_Strain_Covalent>
6.20491927090248

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.122265746242624

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.0818628829860302

> <r_psp_Lig_Strain_vdW>
3.94887499744759

> <r_psp_Ligand_Energy>
22.2236350835871

> <r_psp_Ligand_Coulomb>
-6.42342055323517

> <r_psp_Ligand_Covalent>
24.0652324456293

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.67482481513966

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-7.75999083398301

> <r_psp_Ligand_vdW>
14.0166388403156

> <r_psp_Complex_Energy>
-34113.6779739196

> <r_psp_Complex_Coulomb>
-26469.3230075246

> <r_psp_Complex_Covalent>
4420.67647666983

> <r_psp_Complex_Hbond>
-550.257866393771

> <r_psp_Complex_Lipo>
-2177.19182386115

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.09472548106

> <r_psp_Complex_vdW>
-4051.23449334135

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.8710539459134

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.25459306581615

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.160261310589476

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.8701009622846

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
24.2989085985046

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-45.8848063376308

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.69377367789275

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.54066051683913

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.7295463199048

> <r_i_glide_lipo>
-4.36520118135721

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.00296485491527

> <r_i_glide_erotb>
0.875131956688716

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2294

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   327.469

> <r_qp_dipole>
     3.330

> <r_qp_SASA>
   675.791

> <r_qp_FOSA>
   450.602

> <r_qp_FISA>
    51.280

> <r_qp_PISA>
   173.908

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1179.535

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0094036

> <r_qp_ACxDN^.5/SA>
   0.0052317

> <r_qp_glob>
   0.7989015

> <r_qp_QPpolrz>
    39.501

> <r_qp_QPlogPC16>
    11.235

> <r_qp_QPlogPoct>
    16.764

> <r_qp_QPlogPw>
     7.166

> <r_qp_QPlogPo/w>
     4.727

> <r_qp_QPlogS>
    -5.401

> <r_qp_CIQPlogS>
    -4.183

> <r_qp_QPlogHERG>
    -6.342

> <r_qp_QPPCaco>
   806.323

> <r_qp_QPlogBB>
     0.125

> <r_qp_QPPMDCK>
   433.687

> <r_qp_QPlogKp>
    -3.435

> <r_qp_IP(eV)>
     7.298

> <r_qp_EA(eV)>
     0.150

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     1.018

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    58.347

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.000478577135347498

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,300657948
                    3D
 Structure written by MMmdl.
 52 55  0  0  1  0            999 V2000
   -3.1790   -1.7081   -0.1231 C   0  0  0  0  0  0
   -2.1559   -0.7549   -0.0763 C   0  0  0  0  0  0
   -0.7783   -1.1083    0.0165 C   0  0  0  0  0  0
   -0.4477   -2.4756    0.0733 C   0  0  0  0  0  0
   -1.4639   -3.4276    0.0269 C   0  0  0  0  0  0
   -2.7990   -3.0486   -0.0710 C   0  0  0  0  0  0
   -0.0238    0.1253    0.0314 C   0  0  0  0  0  0
   -0.9470    1.1756   -0.0334 C   0  0  0  0  0  0
   -2.2080    0.6191   -0.0938 N   0  0  0  0  0  0
   -0.7058    2.6044    0.0374 C   0  0  0  0  0  0
   -1.7462    3.3808   -0.3290 N   0  0  0  0  0  0
    0.3863    3.0525    0.3906 O   0  0  0  0  0  0
   -1.7599    4.8452   -0.3341 C   0  0  0  0  0  0
   -2.8649    5.4368   -1.2424 C   0  0  0  0  0  0
   -2.9060    6.9779   -1.2437 C   0  0  0  0  0  0
   -2.9554    7.5602    0.1782 C   0  0  0  0  0  0
   -1.7855    7.0450    1.0316 C   0  0  0  0  0  0
   -1.7227    5.5053    1.0704 C   0  0  0  0  0  0
   -4.2199   -1.4280   -0.1934 H   0  0  0  0  0  0
    0.5799   -2.7963    0.1506 H   0  0  0  0  0  0
   -1.2116   -4.4772    0.0680 H   0  0  0  0  0  0
   -3.5610   -3.8135   -0.1050 H   0  0  0  0  0  0
   -3.0402    1.1893   -0.1322 H   0  0  0  0  0  0
   -2.6245    2.9332   -0.5445 H   0  0  0  0  0  0
   -0.8281    5.1531   -0.8161 H   0  0  0  0  0  0
   -2.7432    5.0793   -2.2662 H   0  0  0  0  0  0
   -3.8356    5.0777   -0.8960 H   0  0  0  0  0  0
   -2.0251    7.3617   -1.7611 H   0  0  0  0  0  0
   -3.7671    7.3250   -1.8160 H   0  0  0  0  0  0
   -2.9317    8.6498    0.1351 H   0  0  0  0  0  0
   -3.9014    7.2931    0.6519 H   0  0  0  0  0  0
   -0.8479    7.4329    0.6304 H   0  0  0  0  0  0
   -1.8649    7.4379    2.0461 H   0  0  0  0  0  0
   -2.5768    5.1484    1.6485 H   0  0  0  0  0  0
   -0.8265    5.2013    1.6129 H   0  0  0  0  0  0
    1.9711   -0.3323    1.3335 C   0  0  0  0  0  0
    1.3544    0.1907    0.1142 N   0  0  0  0  0  0
    2.1973    0.1044   -1.0953 C   0  0  0  0  0  0
    2.4040   -1.3536   -1.5710 C   0  0  0  0  0  0
    1.8052    1.0384   -2.2627 C   0  0  0  0  0  0
    3.1505    1.6753   -2.2506 O   0  0  0  0  0  0
    3.5170    0.9043   -1.0309 C   0  0  0  0  0  0
    1.5874    0.1701    2.2221 H   0  0  0  0  0  0
    3.0383   -0.1125    1.3351 H   0  0  0  0  0  0
    1.9104   -1.4181    1.4014 H   0  0  0  0  0  0
    3.0743   -1.4024   -2.4303 H   0  0  0  0  0  0
    1.4633   -1.8079   -1.8808 H   0  0  0  0  0  0
    2.8398   -1.9781   -0.7909 H   0  0  0  0  0  0
    1.6451    0.5609   -3.2304 H   0  0  0  0  0  0
    1.0628    1.8081   -2.0553 H   0  0  0  0  0  0
    3.6205    1.6063   -0.2014 H   0  0  0  0  0  0
    4.4328    0.3430   -1.2220 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 38 42  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
 41 42  1  0  0  0
 42 51  1  0  0  0
 42 52  1  0  0  0
M  END
> <s_m_entry_id>
7331

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34104.7644026665

> <r_psp_Prime_Solv_GB>
-5191.56718171763

> <r_psp_Prime_Coulomb>
-26460.6060325722

> <r_psp_Prime_vdW>
-4055.92662679766

> <r_psp_Prime_Covalent>
4426.49625613722

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.8069443702

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.101339358526

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
469.031586446792

> <r_psp_Prime_Bond_SGB>
49969.8132785553

> <r_psp_Prime_Angle_Covalent>
2227.55092208911

> <r_psp_Prime_Angle_SGB>
-21647.9717648664

> <r_psp_Prime_Torsion_Covalent>
1729.91374760132

> <r_psp_Prime_NB14_LJ>
4240.76973011859

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25569.1884190268

> <r_psp_Prime_NB14_SGB>
-15626.0025082598

> <r_psp_Prime_NBShort_LJ>
-7881.63967099019

> <r_psp_Prime_NBShort_Lipo>
-2176.8069443702

> <r_psp_Prime_NBShort_Elec>
-53046.4606665289

> <r_psp_Prime_NBShort_SGB>
18021.1032141515

> <r_psp_Prime_NBLong_LJ>
-415.056685926068

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.6662149299

> <r_psp_Prime_NBLong_SGB>
-1166.45741735762

> <r_psp_Prime_Self_SGB>
-34742.0519839406

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
255

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oW0NIM10pQzMoW0NIM10pW0NIMl1PW0NIMl0zKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0003

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0003

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
37.837681

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,300657948-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
972

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-7.77117224028793

> <r_i_glide_ligand_efficiency>
-0.310846889611517

> <r_i_glide_ligand_efficiency_sa>
-0.908921818117137

> <r_i_glide_ligand_efficiency_ln>
-1.84200070418776

> <r_i_glide_gscore>
-7.77117224028793

> <r_i_glide_evdw>
-40.0504302978516

> <r_i_glide_ecoul>
-0.351711958646774

> <r_i_glide_energy>
-40.4021422564983

> <r_i_glide_einternal>
10.9044218063354

> <r_i_glide_emodel>
-50.6285269436797

> <i_i_glide_confnum>
19

> <i_i_glide_posenum>
362

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
300657948

> <s_rge_R1_s_m_title>
300657948

> <s_rge_R1_s_m_entry_id>
16724

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.402

> <s_rge_R1_s_m_smiles>
[*]N(C)C1(C)COC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
304

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
402

> <r_rge_R1_r_sd_MW>
101.1469

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
21.26

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.2944

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CNC1(C)COC1

> <i_rge_R1_i_sd_canvasUID>
347

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CNC1(C)COC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
4833c3db7f54ff691558fcf433471a969730d22aecca44ecf297d4ef

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-42.2569529596658

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-2.97744032003902

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.44397378143822

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00373427534464099

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.5086449921255

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
24.8919613414628

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.1030684949578

> <r_psp_Lig_Strain_Energy>
10.5871034635398

> <r_psp_Lig_Strain_Coulomb>
0.225179384319009

> <r_psp_Lig_Strain_Covalent>
6.44417464955044

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.00262666836721737

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.37521614733518

> <r_psp_Lig_Strain_vdW>
4.29559224537277

> <r_psp_Ligand_Energy>
32.7435910269454

> <r_psp_Ligand_Coulomb>
1.28722169087364

> <r_psp_Ligand_Covalent>
29.6457565343749

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.77366704059016

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.90736269649885

> <r_psp_Ligand_vdW>
13.4916425387859

> <r_psp_Complex_Energy>
-34104.7644026665

> <r_psp_Complex_Coulomb>
-26460.6060325722

> <r_psp_Complex_Covalent>
4426.49625613722

> <r_psp_Complex_Hbond>
-550.101339358526

> <r_psp_Complex_Lipo>
-2176.8069443702

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5191.56718171763

> <r_psp_Complex_vdW>
-4055.92662679766

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-52.8440564231496

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.20261970439969

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00373427534441362

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.5060183237533

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
25.2671774887995

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.3986607403349

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.69027811838663

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.53541717757995

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.0161641901337

> <r_i_glide_lipo>
-4.47276813059054

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.05583202552235

> <r_i_glide_erotb>
0.812706224514551

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2085

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   341.452

> <r_qp_dipole>
     7.239

> <r_qp_SASA>
   601.071

> <r_qp_FOSA>
   416.569

> <r_qp_FISA>
    36.037

> <r_qp_PISA>
   148.464

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1105.176

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0474168

> <r_qp_ACxDN^.5/SA>
   0.0129405

> <r_qp_glob>
   0.8600567

> <r_qp_QPpolrz>
    36.925

> <r_qp_QPlogPC16>
    10.277

> <r_qp_QPlogPoct>
    18.129

> <r_qp_QPlogPw>
     9.885

> <r_qp_QPlogPo/w>
     3.198

> <r_qp_QPlogS>
    -3.347

> <r_qp_CIQPlogS>
    -3.188

> <r_qp_QPlogHERG>
    -5.231

> <r_qp_QPPCaco>
  1124.752

> <r_qp_QPlogBB>
     0.396

> <r_qp_QPPMDCK>
   621.464

> <r_qp_QPlogKp>
    -3.339

> <r_qp_IP(eV)>
     8.295

> <r_qp_EA(eV)>
     0.513

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.377

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    60.548

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0702693314771393

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,300715418
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.2807    1.7198   -0.2087 C   0  0  0  0  0  0
   -2.2247    0.8054   -0.1264 C   0  0  0  0  0  0
   -0.8593    1.2089   -0.1045 C   0  0  0  0  0  0
   -0.5700    2.5834   -0.1815 C   0  0  0  0  0  0
   -1.6186    3.4974   -0.2645 C   0  0  0  0  0  0
   -2.9436    3.0714   -0.2757 C   0  0  0  0  0  0
   -0.0565    0.0147   -0.0052 C   0  0  0  0  0  0
   -0.9425   -1.0727    0.0055 C   0  0  0  0  0  0
   -2.2252   -0.5669   -0.0488 N   0  0  0  0  0  0
   -0.6644   -2.4853    0.1711 C   0  0  0  0  0  0
   -1.6243   -3.3094   -0.2965 N   0  0  0  0  0  0
    0.3796   -2.8803    0.6922 O   0  0  0  0  0  0
   -1.6018   -4.7724   -0.2374 C   0  0  0  0  0  0
   -1.7292   -5.3740    1.1880 C   0  0  0  0  0  0
   -1.7550   -6.9150    1.2088 C   0  0  0  0  0  0
   -2.7964   -7.4943    0.2381 C   0  0  0  0  0  0
   -2.5748   -6.9727   -1.1905 C   0  0  0  0  0  0
   -2.5643   -5.4325   -1.2544 C   0  0  0  0  0  0
   -4.3131    1.4028   -0.2213 H   0  0  0  0  0  0
    0.4511    2.9346   -0.1790 H   0  0  0  0  0  0
   -1.4000    4.5537   -0.3222 H   0  0  0  0  0  0
   -3.7315    3.8076   -0.3404 H   0  0  0  0  0  0
   -3.0355   -1.1685   -0.0227 H   0  0  0  0  0  0
   -2.4707   -2.8976   -0.6604 H   0  0  0  0  0  0
   -0.6080   -5.0718   -0.5806 H   0  0  0  0  0  0
   -0.9154   -5.0250    1.8248 H   0  0  0  0  0  0
   -2.6568   -5.0173    1.6385 H   0  0  0  0  0  0
   -0.7664   -7.2949    0.9460 H   0  0  0  0  0  0
   -1.9544   -7.2679    2.2213 H   0  0  0  0  0  0
   -2.7477   -8.5838    0.2473 H   0  0  0  0  0  0
   -3.8000   -7.2301    0.5749 H   0  0  0  0  0  0
   -1.6275   -7.3565   -1.5721 H   0  0  0  0  0  0
   -3.3480   -7.3647   -1.8523 H   0  0  0  0  0  0
   -3.5792   -5.0852   -1.0546 H   0  0  0  0  0  0
   -2.3155   -5.1171   -2.2688 H   0  0  0  0  0  0
    3.0610    2.6219    2.3149 C   0  0  0  0  0  0
    2.0467    1.6948    1.8445 N   0  0  0  0  0  0
    2.2456    0.7519    0.8690 C   0  0  0  0  0  0
    1.4078   -0.0052    0.0561 C   0  0  0  0  0  0
    2.1330   -0.8000   -0.7162 N   0  0  0  0  0  0
    3.3761   -0.5458   -0.3847 C   0  0  0  0  0  0
    3.5204    0.3960    0.5791 O   0  0  0  0  0  0
    2.7181    3.1246    3.2193 H   0  0  0  0  0  0
    3.2529    3.3838    1.5590 H   0  0  0  0  0  0
    3.9970    2.1071    2.5342 H   0  0  0  0  0  0
    1.1104    2.0475    1.9830 H   0  0  0  0  0  0
    4.2868   -0.9794   -0.7706 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 46  1  0  0  0
 38 42  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 40 41  2  0  0  0
 41 42  1  0  0  0
 41 47  1  0  0  0
M  END
> <s_m_entry_id>
7485

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34113.0055875888

> <r_psp_Prime_Solv_GB>
-5185.74210408703

> <r_psp_Prime_Coulomb>
-26469.4187346658

> <r_psp_Prime_vdW>
-4059.0490825883

> <r_psp_Prime_Covalent>
4424.47770497912

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.87785273535

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.142984503822

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
469.133887880737

> <r_psp_Prime_Bond_SGB>
49972.5900542572

> <r_psp_Prime_Angle_Covalent>
2227.72943384533

> <r_psp_Prime_Angle_SGB>
-21652.3780949311

> <r_psp_Prime_Torsion_Covalent>
1727.61438325305

> <r_psp_Prime_NB14_LJ>
4236.65608571101

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25591.4095326094

> <r_psp_Prime_NB14_SGB>
-15630.4380518042

> <r_psp_Prime_NBShort_LJ>
-7881.0819077231

> <r_psp_Prime_NBShort_Lipo>
-2176.87785273535

> <r_psp_Prime_NBShort_Elec>
-53078.2599862628

> <r_psp_Prime_NBShort_SGB>
18031.2589043207

> <r_psp_Prime_NBLong_LJ>
-414.623260576214

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.43171898752

> <r_psp_Prime_NBLong_SGB>
-1164.12644366706

> <r_psp_Prime_Self_SGB>
-34742.6484722626

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
409

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKG5bY0hdbzMpYzNbTkhdW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0003

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0003

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
39.127799

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,300715418-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
979

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.80157097361217

> <r_i_glide_ligand_efficiency>
-0.352062838944487

> <r_i_glide_ligand_efficiency_sa>
-1.02943798493471

> <r_i_glide_ligand_efficiency_ln>
-2.08623608254389

> <r_i_glide_gscore>
-8.80157097361217

> <r_i_glide_evdw>
-40.7895431518555

> <r_i_glide_ecoul>
-1.4196742773056

> <r_i_glide_energy>
-42.2092174291611

> <r_i_glide_einternal>
4.01123189926147

> <r_i_glide_emodel>
-60.5913622847644

> <i_i_glide_confnum>
64

> <i_i_glide_posenum>
300

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
300715418

> <s_rge_R1_s_m_title>
300715418

> <s_rge_R1_s_m_entry_id>
16733

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.407

> <s_rge_R1_s_m_smiles>
[*]c1c(NC)ocn1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
307

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
407

> <r_rge_R1_r_sd_MW>
98.1032

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
38.06

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.1045

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CNc1cnco1

> <i_rge_R1_i_sd_canvasUID>
352

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CNc1cnco1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
512d8cc1578e5843dda350b7a785fa22bd1421ae6c1a9af541640b31

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-40.0647798716382

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.61073146048147

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.02515996730381

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0453794206412113

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.4433486303856

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
32.1046662604804

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.0951465878161

> <r_psp_Lig_Strain_Energy>
7.42423334570726

> <r_psp_Lig_Strain_Coulomb>
2.09635613464353

> <r_psp_Lig_Strain_Covalent>
4.02536083541722

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0403800065899138

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.981065706809787

> <r_psp_Lig_Strain_vdW>
2.24320207586641

> <r_psp_Ligand_Energy>
22.3102330166436

> <r_psp_Ligand_Coulomb>
-4.89218926236682

> <r_psp_Ligand_Covalent>
30.0460191904066

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.90987176748224

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.2949899849192

> <r_psp_Ligand_vdW>
10.3612648410052

> <r_psp_Complex_Energy>
-34113.0055875888

> <r_psp_Complex_Coulomb>
-26469.4187346658

> <r_psp_Complex_Covalent>
4424.47770497912

> <r_psp_Complex_Hbond>
-550.142984503822

> <r_psp_Complex_Lipo>
-2176.87785273535

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5185.74210408703

> <r_psp_Complex_vdW>
-4059.0490825883

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-47.489013217295

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-7.70708759516492

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0453794206409839

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.4837286369707

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
33.0857319672923

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.3383486636872

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.60259119486553

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.40388679229829

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.49655347414493

> <r_i_glide_lipo>
-5.13260109113164

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.07710882835009

> <r_i_glide_erotb>
0.660567245058171

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
561

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
3

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   338.408

> <r_qp_dipole>
     6.343

> <r_qp_SASA>
   639.039

> <r_qp_FOSA>
   332.871

> <r_qp_FISA>
    77.055

> <r_qp_PISA>
   229.114

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1106.084

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0363735

> <r_qp_ACxDN^.5/SA>
   0.0135520

> <r_qp_glob>
   0.8093992

> <r_qp_QPpolrz>
    38.373

> <r_qp_QPlogPC16>
    11.310

> <r_qp_QPlogPoct>
    19.850

> <r_qp_QPlogPw>
    11.997

> <r_qp_QPlogPo/w>
     3.513

> <r_qp_QPlogS>
    -5.370

> <r_qp_CIQPlogS>
    -4.760

> <r_qp_QPlogHERG>
    -5.709

> <r_qp_QPPCaco>
  1841.585

> <r_qp_QPlogBB>
    -0.401

> <r_qp_QPPMDCK>
   957.174

> <r_qp_QPlogKp>
    -1.844

> <r_qp_IP(eV)>
     7.735

> <r_qp_EA(eV)>
     0.414

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.397

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    79.682

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0206301890025216

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,300715418
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.3337   -1.5010   -0.0122 C   0  0  0  0  0  0
   -2.1919   -0.6922    0.0024 C   0  0  0  0  0  0
   -0.8735   -1.2284    0.0283 C   0  0  0  0  0  0
   -0.7208   -2.6267    0.0378 C   0  0  0  0  0  0
   -1.8557   -3.4355    0.0218 C   0  0  0  0  0  0
   -3.1323   -2.8811   -0.0026 C   0  0  0  0  0  0
    0.0421   -0.1146    0.0364 C   0  0  0  0  0  0
   -0.7325    1.0597    0.0119 C   0  0  0  0  0  0
   -2.0560    0.6766    0.0020 N   0  0  0  0  0  0
   -0.3653    2.4617    0.0688 C   0  0  0  0  0  0
    0.9471    2.7136   -0.0798 N   0  0  0  0  0  0
   -1.2139    3.3433    0.2221 O   0  0  0  0  0  0
    1.5883    4.0276   -0.0686 C   0  0  0  0  0  0
    1.6055    4.7357    1.3119 C   0  0  0  0  0  0
    2.3414    6.0901    1.3012 C   0  0  0  0  0  0
    3.7440    5.9887    0.6800 C   0  0  0  0  0  0
    3.6852    5.3872   -0.7333 C   0  0  0  0  0  0
    2.9756    4.0196   -0.7548 C   0  0  0  0  0  0
   -4.3302   -1.0847   -0.0300 H   0  0  0  0  0  0
    0.2621   -3.0739    0.0561 H   0  0  0  0  0  0
   -1.7439   -4.5099    0.0283 H   0  0  0  0  0  0
   -3.9897   -3.5382   -0.0141 H   0  0  0  0  0  0
   -2.8021    1.3573   -0.0018 H   0  0  0  0  0  0
    1.5722    1.9216   -0.1259 H   0  0  0  0  0  0
    0.9775    4.6689   -0.7094 H   0  0  0  0  0  0
    0.5887    4.8870    1.6761 H   0  0  0  0  0  0
    2.1058    4.0874    2.0331 H   0  0  0  0  0  0
    1.7500    6.8159    0.7410 H   0  0  0  0  0  0
    2.4137    6.4801    2.3173 H   0  0  0  0  0  0
    4.2069    6.9755    0.6446 H   0  0  0  0  0  0
    4.3838    5.3730    1.3142 H   0  0  0  0  0  0
    3.1619    6.0762   -1.3981 H   0  0  0  0  0  0
    4.6940    5.2863   -1.1356 H   0  0  0  0  0  0
    3.6187    3.3026   -0.2413 H   0  0  0  0  0  0
    2.8840    3.6769   -1.7866 H   0  0  0  0  0  0
    2.0283   -0.7502    1.3187 C   0  0  0  0  0  0
    1.4115   -0.2994    0.0771 N   0  0  0  0  0  0
    2.2088    0.0614   -0.9917 C   0  0  0  0  0  0
    3.5757    0.1930   -1.1944 C   0  0  0  0  0  0
    3.8407    0.5913   -2.4247 N   0  0  0  0  0  0
    2.6582    0.6980   -2.9828 C   0  0  0  0  0  0
    1.6172    0.3887   -2.1689 O   0  0  0  0  0  0
    2.8380   -1.4527    1.1180 H   0  0  0  0  0  0
    1.3093   -1.2519    1.9679 H   0  0  0  0  0  0
    2.4394    0.0999    1.8636 H   0  0  0  0  0  0
    4.3542    0.0131   -0.4678 H   0  0  0  0  0  0
    2.4040    0.9963   -3.9893 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 38 42  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 39 46  1  0  0  0
 40 41  2  0  0  0
 41 42  1  0  0  0
 41 47  1  0  0  0
M  END
> <s_m_entry_id>
7477

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34118.822253588

> <r_psp_Prime_Solv_GB>
-5193.29567458616

> <r_psp_Prime_Coulomb>
-26474.4929295074

> <r_psp_Prime_vdW>
-4054.90213920036

> <r_psp_Prime_Covalent>
4427.37636887066

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.9021139979

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.353231179251

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.158632767667

> <r_psp_Prime_Bond_SGB>
49963.9218905019

> <r_psp_Prime_Angle_Covalent>
2226.31501621168

> <r_psp_Prime_Angle_SGB>
-21649.3419467805

> <r_psp_Prime_Torsion_Covalent>
1732.90271989131

> <r_psp_Prime_NB14_LJ>
4237.53504413466

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25566.8480799799

> <r_psp_Prime_NB14_SGB>
-15624.3621843278

> <r_psp_Prime_NBShort_LJ>
-7877.39598621525

> <r_psp_Prime_NBShort_Lipo>
-2176.9021139979

> <r_psp_Prime_NBShort_Elec>
-53059.244859371

> <r_psp_Prime_NBShort_SGB>
18020.3413431596

> <r_psp_Prime_NBLong_LJ>
-415.041197119767

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.90384988364

> <r_psp_Prime_NBLong_SGB>
-1167.50211126153

> <r_psp_Prime_Self_SGB>
-34736.3526658778

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
401

> <i_lp_mmshare_version>
53156

> <s_epik_input>
bzFbY0hdbltjSF1jMU4oW0NIM10pYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0084

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0084

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
38.608304

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,300715418-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
978

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-7.72415702720484

> <r_i_glide_ligand_efficiency>
-0.308966281088194

> <r_i_glide_ligand_efficiency_sa>
-0.903422885442205

> <r_i_glide_ligand_efficiency_ln>
-1.83085668975482

> <r_i_glide_gscore>
-7.72415702720484

> <r_i_glide_evdw>
-40.7311210632324

> <r_i_glide_ecoul>
-1.30255043506622

> <r_i_glide_energy>
-42.0336714982986

> <r_i_glide_einternal>
6.93555641174316

> <r_i_glide_emodel>
-56.6346380245654

> <i_i_glide_confnum>
57

> <i_i_glide_posenum>
257

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
300715418

> <s_rge_R1_s_m_title>
300715418

> <s_rge_R1_s_m_entry_id>
16732

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.407

> <s_rge_R1_s_m_smiles>
[*]N(C)c1cnco1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
307

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
407

> <r_rge_R1_r_sd_MW>
98.1032

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
38.06

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.1045

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CNc1cnco1

> <i_rge_R1_i_sd_canvasUID>
352

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CNc1cnco1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
c227bc3086f9e9c1f080b217efd5746092824543de0c53da4f4755ce

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-44.1920294312367

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.93062349759566

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.44742478746957

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.255626096070273

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.3972077469812

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
23.6001102768587

> <r_psp_MMGBSA_dG_Bind_vdW>
-43.6561071548213

> <r_psp_Lig_Strain_Energy>
9.68855714778412

> <r_psp_Lig_Strain_Coulomb>
-0.433874204304587

> <r_psp_Lig_Strain_Covalent>
6.44762565558212

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.185283664560303

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.171426493984157

> <r_psp_Lig_Strain_vdW>
3.68866286708269

> <r_psp_Ligand_Energy>
20.6208165770777

> <r_psp_Ligand_Coulomb>
-9.64649206678323

> <r_psp_Ligand_Covalent>
30.5224182617797

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.98027391344346

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.3440045004277

> <r_psp_Ligand_vdW>
12.0691687959525

> <r_psp_Complex_Energy>
-34118.822253588

> <r_psp_Complex_Coulomb>
-26474.4929295074

> <r_psp_Complex_Covalent>
4427.37636887066

> <r_psp_Complex_Hbond>
-550.353231179251

> <r_psp_Complex_Lipo>
-2176.9021139979

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5193.29567458616

> <r_psp_Complex_vdW>
-4054.90213920036

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-53.8805865789691

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.49674929332832

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.255626096070046

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.2119240824159

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
23.4286837828759

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-47.3447700219085

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.76768117724947

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.6515217658742

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.4748353034584

> <r_i_glide_lipo>
-4.56669130880494

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.71370517203715

> <r_i_glide_erotb>
0.825709056322713

> <r_i_glide_esite>
-0.0375309842639059

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2113

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   338.408

> <r_qp_dipole>
     2.767

> <r_qp_SASA>
   591.238

> <r_qp_FOSA>
   260.387

> <r_qp_FISA>
    87.062

> <r_qp_PISA>
   243.790

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1077.426

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0071054

> <r_qp_ACxDN^.5/SA>
   0.0119598

> <r_qp_glob>
   0.8596612

> <r_qp_QPpolrz>
    36.724

> <r_qp_QPlogPC16>
    11.051

> <r_qp_QPlogPoct>
    17.633

> <r_qp_QPlogPw>
    10.364

> <r_qp_QPlogPo/w>
     3.503

> <r_qp_QPlogS>
    -4.544

> <r_qp_CIQPlogS>
    -4.851

> <r_qp_QPlogHERG>
    -4.965

> <r_qp_QPPCaco>
  1480.098

> <r_qp_QPlogBB>
    -0.463

> <r_qp_QPPMDCK>
   755.812

> <r_qp_QPlogKp>
    -1.881

> <r_qp_IP(eV)>
     8.176

> <r_qp_EA(eV)>
     0.754

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.388

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    70.466

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.12704578366762

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,300721385
                    3D
 Structure written by MMmdl.
 52 55  0  0  1  0            999 V2000
    2.5438   -0.1125    5.1809 C   0  0  0  0  0  0
    2.7362   -0.0921    3.7952 C   0  0  0  0  0  0
    1.6565   -0.1033    2.8621 C   0  0  0  0  0  0
    0.3462   -0.1335    3.3800 C   0  0  0  0  0  0
    0.1502   -0.1527    4.7591 C   0  0  0  0  0  0
    1.2277   -0.1432    5.6377 C   0  0  0  0  0  0
    2.2457   -0.0781    1.5373 C   0  0  0  0  0  0
    3.6355   -0.0520    1.7039 C   0  0  0  0  0  0
    3.8949   -0.0572    3.0581 N   0  0  0  0  0  0
    4.6734    0.0013    0.6875 C   0  0  0  0  0  0
    5.9397   -0.0613    1.1495 N   0  0  0  0  0  0
    4.3944    0.0870   -0.5097 O   0  0  0  0  0  0
    7.1527   -0.0031    0.3305 C   0  0  0  0  0  0
    7.4246    1.3707   -0.3397 C   0  0  0  0  0  0
    8.7341    1.4154   -1.1515 C   0  0  0  0  0  0
    9.9404    0.9136   -0.3421 C   0  0  0  0  0  0
    9.6894   -0.4973    0.2137 C   0  0  0  0  0  0
    8.3981   -0.5727    1.0525 C   0  0  0  0  0  0
    3.3722   -0.1042    5.8742 H   0  0  0  0  0  0
   -0.5149   -0.1374    2.7333 H   0  0  0  0  0  0
   -0.8556   -0.1747    5.1525 H   0  0  0  0  0  0
    1.0388   -0.1592    6.7012 H   0  0  0  0  0  0
    4.8370   -0.0363    3.4202 H   0  0  0  0  0  0
    6.0847   -0.0589    2.1480 H   0  0  0  0  0  0
    6.9891   -0.6956   -0.4994 H   0  0  0  0  0  0
    6.5953    1.6501   -0.9910 H   0  0  0  0  0  0
    7.4853    2.1345    0.4372 H   0  0  0  0  0  0
    8.6225    0.8049   -2.0490 H   0  0  0  0  0  0
    8.9185    2.4324   -1.4999 H   0  0  0  0  0  0
   10.8339    0.9135   -0.9676 H   0  0  0  0  0  0
   10.1424    1.6018    0.4801 H   0  0  0  0  0  0
    9.6244   -1.2053   -0.6141 H   0  0  0  0  0  0
   10.5414   -0.8148    0.8162 H   0  0  0  0  0  0
    8.5639   -0.0052    1.9699 H   0  0  0  0  0  0
    8.2220   -1.6080    1.3486 H   0  0  0  0  0  0
   -0.3599    3.8280   -0.4129 O   0  0  0  0  0  0
    0.2012    2.5520   -0.6360 C   0  0  0  0  0  0
   -0.4277    1.5026    0.2982 C   0  0  0  0  0  0
    0.1295    0.0753    0.0856 C   0  0  0  0  0  0
    1.5541   -0.0820    0.3438 N   0  0  0  0  0  0
   -0.4373   -0.7079   -1.0810 C   0  0  0  0  0  0
   -0.7888   -1.1058    0.3312 C   0  0  0  0  0  0
    0.0652    4.4550   -1.0027 H   0  0  0  0  0  0
    0.0634    2.2636   -1.6787 H   0  0  0  0  0  0
    1.2821    2.5930   -0.4974 H   0  0  0  0  0  0
   -0.2645    1.8032    1.3336 H   0  0  0  0  0  0
   -1.5098    1.5022    0.1556 H   0  0  0  0  0  0
    2.0867   -0.0207   -0.5126 H   0  0  0  0  0  0
   -1.2102   -0.2526   -1.7008 H   0  0  0  0  0  0
    0.2218   -1.3607   -1.6548 H   0  0  0  0  0  0
   -0.3672   -2.0276    0.7340 H   0  0  0  0  0  0
   -1.8036   -0.9245    0.6861 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 39  1  0  0  0
 38 46  1  0  0  0
 38 47  1  0  0  0
 39 42  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 40 48  1  0  0  0
 41 42  1  0  0  0
 41 49  1  0  0  0
 41 50  1  0  0  0
 42 51  1  0  0  0
 42 52  1  0  0  0
M  END
> <s_m_entry_id>
7380

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34115.8232568526

> <r_psp_Prime_Solv_GB>
-5187.49948861969

> <r_psp_Prime_Coulomb>
-26485.7743564951

> <r_psp_Prime_vdW>
-4052.5572576661

> <r_psp_Prime_Covalent>
4433.78997684197

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.09141693601

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.438179990126

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.305287957779

> <r_psp_Prime_Bond_SGB>
49977.8915073273

> <r_psp_Prime_Angle_Covalent>
2227.53567680142

> <r_psp_Prime_Angle_SGB>
-21656.8456016353

> <r_psp_Prime_Torsion_Covalent>
1737.94901208277

> <r_psp_Prime_NB14_LJ>
4240.10947770166

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25511.5636095682

> <r_psp_Prime_NB14_SGB>
-15606.2158010828

> <r_psp_Prime_NBShort_LJ>
-7877.7235270184

> <r_psp_Prime_NBShort_Lipo>
-2177.09141693601

> <r_psp_Prime_NBShort_Elec>
-53017.7991934521

> <r_psp_Prime_NBShort_SGB>
18007.8229564276

> <r_psp_Prime_NBLong_LJ>
-414.943208349363

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1020.46122738884

> <r_psp_Prime_NBLong_SGB>
-1162.18675150973

> <r_psp_Prime_Self_SGB>
-34747.9657981468

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
304

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtOSF1DMyhbQ0gyXVtDSDJdMylbQ0gyXVtDSDJdW09IXSljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
39.481099

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,300721385-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
982

> <i_i_glide_rotatable_bonds>
8

> <r_i_docking_score>
-7.22476088445246

> <r_i_glide_ligand_efficiency>
-0.288990435378098

> <r_i_glide_ligand_efficiency_sa>
-0.845013158312754

> <r_i_glide_ligand_efficiency_ln>
-1.71248483822777

> <r_i_glide_gscore>
-7.22476088445246

> <r_i_glide_evdw>
-39.6291694641113

> <r_i_glide_ecoul>
-1.56596279144287

> <r_i_glide_energy>
-41.1951322555542

> <r_i_glide_einternal>
5.47554206848145

> <r_i_glide_emodel>
-56.4242785560831

> <i_i_glide_confnum>
39

> <i_i_glide_posenum>
14

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
300721385

> <s_rge_R1_s_m_title>
300721385

> <s_rge_R1_s_m_entry_id>
16736

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.408

> <s_rge_R1_s_m_smiles>
[*]NC1(CC1)CCO

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
308

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
408

> <r_rge_R1_r_sd_MW>
101.1469

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
46.25

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.7787

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCCC1(N)CC1

> <i_rge_R1_i_sd_canvasUID>
353

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCCC1(N)CC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
d19fa81b32282d2533e9b0bb9e5289b660759e532c12864cf1f867be

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-31.9810920380405

> <r_psp_MMGBSA_dG_Bind_Coulomb>
2.66953624744565

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.3928958083352

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.340574906944653

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.3619891355015

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
26.2798515404029

> <r_psp_MMGBSA_dG_Bind_vdW>
-41.6208115916966

> <r_psp_Lig_Strain_Energy>
14.6021147254631

> <r_psp_Lig_Strain_Coulomb>
6.64850920782224

> <r_psp_Lig_Strain_Covalent>
5.3930966764495

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.132368087574362

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-2.80352771813014

> <r_psp_Lig_Strain_vdW>
5.23166847174714

> <r_psp_Ligand_Energy>
11.4088759192702

> <r_psp_Ligand_Coulomb>
-29.5280787995129

> <r_psp_Ligand_Covalent>
37.9905552122223

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.20479546302413

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-7.22755979750369

> <r_psp_Ligand_vdW>
12.3787547670886

> <r_psp_Complex_Energy>
-34115.8232568526

> <r_psp_Complex_Coulomb>
-26485.7743564951

> <r_psp_Complex_Covalent>
4433.78997684197

> <r_psp_Complex_Hbond>
-550.438179990126

> <r_psp_Complex_Lipo>
-2177.09141693601

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.49948861969

> <r_psp_Complex_vdW>
-4052.5572576661

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-46.5832067634547

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.97897296041629

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.340574906944425

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.4943572230709

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
29.0833792585345

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.8524800634482

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.27924368152162

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.91886552228243

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-7.58047720900617

> <r_i_glide_lipo>
-4.31193451675619

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.83426219009464

> <r_i_glide_erotb>
1.13778871432037

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2360

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   341.452

> <r_qp_dipole>
     4.181

> <r_qp_SASA>
   665.611

> <r_qp_FOSA>
   402.594

> <r_qp_FISA>
   111.903

> <r_qp_PISA>
   151.114

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1165.311

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0150008

> <r_qp_ACxDN^.5/SA>
   0.0109292

> <r_qp_glob>
   0.8045857

> <r_qp_QPpolrz>
    37.430

> <r_qp_QPlogPC16>
    11.584

> <r_qp_QPlogPoct>
    18.704

> <r_qp_QPlogPw>
    10.097

> <r_qp_QPlogPo/w>
     3.313

> <r_qp_QPlogS>
    -4.160

> <r_qp_CIQPlogS>
    -3.549

> <r_qp_QPlogHERG>
    -6.141

> <r_qp_QPPCaco>
   214.595

> <r_qp_QPlogBB>
    -0.612

> <r_qp_QPPMDCK>
   103.703

> <r_qp_QPlogKp>
    -4.440

> <r_qp_IP(eV)>
     7.417

> <r_qp_EA(eV)>
     0.187

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.500

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    88.074

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    81.763

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000857531875680248

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,300935557
                    3D
 Structure written by MMmdl.
 54 57  0  0  1  0            999 V2000
   -3.1516   -1.5685   -0.1769 C   0  0  0  0  0  0
   -2.0754   -0.6767   -0.1092 C   0  0  0  0  0  0
   -0.7267   -1.1106    0.0421 C   0  0  0  0  0  0
   -0.4772   -2.4941    0.1135 C   0  0  0  0  0  0
   -1.5467   -3.3845    0.0461 C   0  0  0  0  0  0
   -2.8538   -2.9282   -0.0939 C   0  0  0  0  0  0
    0.0984    0.0750    0.0807 C   0  0  0  0  0  0
   -0.7551    1.1795   -0.0692 C   0  0  0  0  0  0
   -2.0412    0.6970   -0.1698 N   0  0  0  0  0  0
   -0.4824    2.6038   -0.1119 C   0  0  0  0  0  0
    0.8200    2.9357   -0.0283 N   0  0  0  0  0  0
   -1.3921    3.4263   -0.2392 O   0  0  0  0  0  0
    1.3747    4.2900   -0.0460 C   0  0  0  0  0  0
    1.0993    5.1268   -1.3248 C   0  0  0  0  0  0
    1.7669    6.5156   -1.3021 C   0  0  0  0  0  0
    1.4510    7.2923   -0.0132 C   0  0  0  0  0  0
    1.8423    6.4854    1.2360 C   0  0  0  0  0  0
    1.1826    5.0926    1.2658 C   0  0  0  0  0  0
   -4.1704   -1.2285   -0.2914 H   0  0  0  0  0  0
    0.5283   -2.8731    0.2153 H   0  0  0  0  0  0
   -1.3585   -4.4467    0.1022 H   0  0  0  0  0  0
   -3.6584   -3.6472   -0.1432 H   0  0  0  0  0  0
   -2.8310    1.3172   -0.2781 H   0  0  0  0  0  0
    1.4303    2.2299    0.3582 H   0  0  0  0  0  0
    2.4481    4.0991   -0.0969 H   0  0  0  0  0  0
    1.4284    4.5812   -2.2104 H   0  0  0  0  0  0
    0.0255    5.2838   -1.4325 H   0  0  0  0  0  0
    2.8475    6.3980   -1.3977 H   0  0  0  0  0  0
    1.4486    7.0928   -2.1710 H   0  0  0  0  0  0
    1.9769    8.2477   -0.0174 H   0  0  0  0  0  0
    0.3862    7.5286    0.0213 H   0  0  0  0  0  0
    2.9270    6.3698    1.2646 H   0  0  0  0  0  0
    1.5749    7.0406    2.1360 H   0  0  0  0  0  0
    0.1148    5.2319    1.4424 H   0  0  0  0  0  0
    1.5717    4.5278    2.1141 H   0  0  0  0  0  0
    5.1610   -1.5574   -2.2509 C   0  0  0  0  0  0
    3.8792   -0.7220   -2.1376 C   0  0  2  0  0  0
    3.7797    0.2973   -0.9903 C   0  0  0  0  0  0
    2.2655   -0.0127   -1.0167 C   0  0  1  0  0  0
    2.6200   -1.4036   -1.5777 C   0  0  0  0  0  0
    1.4706    0.0451    0.2203 N   0  0  0  0  0  0
    2.0215   -0.5601    1.4327 C   0  0  0  0  0  0
    5.3985   -2.0454   -1.3049 H   0  0  0  0  0  0
    6.0138   -0.9336   -2.5199 H   0  0  0  0  0  0
    5.0541   -2.3389   -3.0036 H   0  0  0  0  0  0
    3.7029   -0.2653   -3.1155 H   0  0  0  0  0  0
    4.2879   -0.0219   -0.0811 H   0  0  0  0  0  0
    4.0532    1.3279   -1.2182 H   0  0  0  0  0  0
    1.7408    0.6119   -1.7451 H   0  0  0  0  0  0
    1.9147   -1.8194   -2.2976 H   0  0  0  0  0  0
    2.8169   -2.1363   -0.7920 H   0  0  0  0  0  0
    1.5437   -0.1568    2.3263 H   0  0  0  0  0  0
    3.0766   -0.3269    1.5464 H   0  0  0  0  0  0
    1.9754   -1.6481    1.4041 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 40  1  0  0  0
 37 38  1  0  0  0
 37 46  1  0  0  0
 38 39  1  0  0  0
 38 47  1  0  0  0
 38 48  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 49  1  0  0  0
 40 50  1  0  0  0
 40 51  1  0  0  0
 41 42  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
 42 54  1  0  0  0
M  END
> <s_m_entry_id>
7789

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34093.0896142156

> <r_psp_Prime_Solv_GB>
-5187.64833522668

> <r_psp_Prime_Coulomb>
-26473.9054791287

> <r_psp_Prime_vdW>
-4040.93291137207

> <r_psp_Prime_Covalent>
4435.38863807112

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.58411888743

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.154873684291

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.57534429936

> <r_psp_Prime_Bond_SGB>
49966.1780575734

> <r_psp_Prime_Angle_Covalent>
2230.26516638298

> <r_psp_Prime_Angle_SGB>
-21651.2605819878

> <r_psp_Prime_Torsion_Covalent>
1736.54812738878

> <r_psp_Prime_NB14_LJ>
4241.78418170058

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25550.8528808438

> <r_psp_Prime_NB14_SGB>
-15620.6046155982

> <r_psp_Prime_NBShort_LJ>
-7867.99994177195

> <r_psp_Prime_NBShort_Lipo>
-2179.58411888743

> <r_psp_Prime_NBShort_Elec>
-53043.3731396967

> <r_psp_Prime_NBShort_SGB>
18018.8360192951

> <r_psp_Prime_NBLong_LJ>
-414.71715130071

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.61477972422

> <r_psp_Prime_NBLong_SGB>
-1162.39015461018

> <r_psp_Prime_Self_SGB>
-34738.4070598989

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
713

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oW0NIM10pW0NASF0oW0NIMl0zKVtDSDJdW0NASF0zW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0064

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0064

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
44.489559

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,300935557-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
987

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-7.70770461674266

> <r_i_glide_ligand_efficiency>
-0.308308184669706

> <r_i_glide_ligand_efficiency_sa>
-0.901498599843159

> <r_i_glide_ligand_efficiency_ln>
-1.82695697543633

> <r_i_glide_gscore>
-7.70770461674266

> <r_i_glide_evdw>
-34.3499908447266

> <r_i_glide_ecoul>
-0.646005153656006

> <r_i_glide_energy>
-34.9959959983826

> <r_i_glide_einternal>
8.23232555389404

> <r_i_glide_emodel>
-46.5869939932522

> <i_i_glide_confnum>
311

> <i_i_glide_posenum>
69

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
300935557

> <s_rge_R1_s_m_title>
300935557

> <s_rge_R1_s_m_entry_id>
16748

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.415

> <s_rge_R1_s_m_smiles>
[*]N(C)[C@H](C1)C[C@H]1C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
314

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
415

> <r_rge_R1_r_sd_MW>
99.1741

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
12.03

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.9819

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
C[C@@H]1C[C@@H](C1)NC

> <i_rge_R1_i_sd_canvasUID>
360

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
C[C@@H]1C[C@@H](C1)NC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
962724432863d6bce63ed90413ecf7d8c6c4cd622856af51119ba51c

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-30.8066778347857

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.15171438777543

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.19486580894227

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0572686011103087

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.6435858230548

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
26.5340904917184

> <r_psp_MMGBSA_dG_Bind_vdW>
-30.6830653234156

> <r_psp_Lig_Strain_Energy>
10.694715216985

> <r_psp_Lig_Strain_Coulomb>
-0.318002729881972

> <r_psp_Lig_Strain_Covalent>
4.19506667705642

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0874530918634493

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.116520830434595

> <r_psp_Lig_Strain_vdW>
6.78858353123945

> <r_psp_Ligand_Energy>
32.9681043530109

> <r_psp_Ligand_Coulomb>
-10.8379507978891

> <r_psp_Ligand_Covalent>
40.7872464407709

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.41590072689213

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-7.6306453558127

> <r_psp_Ligand_vdW>
13.0653547928339

> <r_psp_Complex_Energy>
-34093.0896142156

> <r_psp_Complex_Coulomb>
-26473.9054791287

> <r_psp_Complex_Covalent>
4435.38863807112

> <r_psp_Complex_Hbond>
-550.154873684291

> <r_psp_Complex_Lipo>
-2179.58411888743

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.64833522668

> <r_psp_Complex_vdW>
-4040.93291137207

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-41.5013930517234

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.83371165793505

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0572686011100814

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.5561327311866

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
26.4175696612856

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-37.4716488546592

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.23226711339143

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.84840067008714

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-7.30210584848111

> <r_i_glide_lipo>
-4.86356061098676

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.85084234665661

> <r_i_glide_erotb>
0.821098656185444

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2127

> <s_rge_R1_s_st_AtomNumChirality_1>
2_ANR_1_3_5_11

> <s_rge_R1_s_st_AtomNumChirality_2>
4_ANS_3_5_6_14

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   339.480

> <r_qp_dipole>
     3.216

> <r_qp_SASA>
   643.134

> <r_qp_FOSA>
   439.099

> <r_qp_FISA>
    53.216

> <r_qp_PISA>
   150.819

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1171.528

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0088266

> <r_qp_ACxDN^.5/SA>
   0.0076963

> <r_qp_glob>
   0.8356652

> <r_qp_QPpolrz>
    39.602

> <r_qp_QPlogPC16>
    10.994

> <r_qp_QPlogPoct>
    17.482

> <r_qp_QPlogPw>
     8.149

> <r_qp_QPlogPo/w>
     4.257

> <r_qp_QPlogS>
    -4.667

> <r_qp_CIQPlogS>
    -3.808

> <r_qp_QPlogHERG>
    -5.637

> <r_qp_QPPCaco>
   772.952

> <r_qp_QPlogBB>
     0.213

> <r_qp_QPPMDCK>
   414.320

> <r_qp_QPlogKp>
    -3.648

> <r_qp_IP(eV)>
     8.250

> <r_qp_EA(eV)>
     0.452

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.877

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    49.214

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00164387897634981

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,300935557
                    3D
 Structure written by MMmdl.
 55 58  0  0  1  0            999 V2000
   -3.3947    1.7165    0.2554 C   0  0  0  0  0  0
   -2.3372    0.8025    0.1871 C   0  0  0  0  0  0
   -0.9808    1.2085    0.0407 C   0  0  0  0  0  0
   -0.7003    2.5838   -0.0376 C   0  0  0  0  0  0
   -1.7504    3.4978    0.0283 C   0  0  0  0  0  0
   -3.0673    3.0699    0.1715 C   0  0  0  0  0  0
   -0.1662    0.0202    0.0107 C   0  0  0  0  0  0
   -1.0432   -1.0673    0.1184 C   0  0  0  0  0  0
   -2.3247   -0.5706    0.2412 N   0  0  0  0  0  0
   -0.7262   -2.4804    0.1902 C   0  0  0  0  0  0
   -1.7688   -3.3139   -0.0045 N   0  0  0  0  0  0
    0.4192   -2.8681    0.4265 O   0  0  0  0  0  0
   -1.7079   -4.7775    0.0090 C   0  0  0  0  0  0
   -3.0909   -5.4372    0.2309 C   0  0  0  0  0  0
   -3.0519   -6.9783    0.2226 C   0  0  0  0  0  0
   -2.3405   -7.5359   -1.0207 C   0  0  0  0  0  0
   -0.9253   -6.9528   -1.1599 C   0  0  0  0  0  0
   -0.9256   -5.4116   -1.1726 C   0  0  0  0  0  0
   -4.4211    1.3988    0.3675 H   0  0  0  0  0  0
    0.3145    2.9362   -0.1481 H   0  0  0  0  0  0
   -1.5397    4.5558   -0.0321 H   0  0  0  0  0  0
   -3.8562    3.8065    0.2197 H   0  0  0  0  0  0
   -3.1232   -1.1778    0.3560 H   0  0  0  0  0  0
   -2.6485   -2.9169   -0.2999 H   0  0  0  0  0  0
   -1.1413   -5.0483    0.9039 H   0  0  0  0  0  0
   -3.5261   -5.0941    1.1709 H   0  0  0  0  0  0
   -3.7658   -5.1178   -0.5652 H   0  0  0  0  0  0
   -2.5410   -7.3315    1.1197 H   0  0  0  0  0  0
   -4.0666   -7.3745    0.2774 H   0  0  0  0  0  0
   -2.2905   -8.6241   -0.9644 H   0  0  0  0  0  0
   -2.9235   -7.3024   -1.9129 H   0  0  0  0  0  0
   -0.3062   -7.3060   -0.3337 H   0  0  0  0  0  0
   -0.4570   -7.3296   -2.0702 H   0  0  0  0  0  0
   -1.3784   -5.0837   -2.1097 H   0  0  0  0  0  0
    0.1063   -5.0590   -1.1815 H   0  0  0  0  0  0
    6.5054    0.2872    1.6043 C   0  0  0  0  0  0
    5.1947    0.9417    2.0864 C   0  0  2  0  0  0
    4.1717   -0.0644    2.6497 C   0  0  0  0  0  0
    3.4926   -0.0913    1.2757 C   0  0  2  0  0  0
    4.1958    1.2330    0.9499 C   0  0  0  0  0  0
    1.9562   -0.0971    1.2666 N   0  3  0  0  0  0
    1.3443    0.0143   -0.1375 C   0  0  0  0  0  0
    6.3194   -0.5630    0.9464 H   0  0  0  0  0  0
    7.0927   -0.0785    2.4471 H   0  0  0  0  0  0
    7.1158    0.9990    1.0478 H   0  0  0  0  0  0
    5.4242    1.7878    2.7358 H   0  0  0  0  0  0
    4.5980   -0.9987    3.0182 H   0  0  0  0  0  0
    3.5541    0.3426    3.4529 H   0  0  0  0  0  0
    3.7594   -0.9416    0.6441 H   0  0  0  0  0  0
    3.5854    2.1223    1.1202 H   0  0  0  0  0  0
    4.6399    1.3361   -0.0413 H   0  0  0  0  0  0
    1.7332   -0.8428   -0.6888 H   0  0  0  0  0  0
    1.7511    0.9309   -0.5666 H   0  0  0  0  0  0
    1.6329   -0.9564    1.6885 H   0  0  0  0  0  0
    1.6232    0.6718    1.8305 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 40  1  0  0  0
 37 38  1  0  0  0
 37 46  1  0  0  0
 38 39  1  0  0  0
 38 47  1  0  0  0
 38 48  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 49  1  0  0  0
 40 50  1  0  0  0
 40 51  1  0  0  0
 41 42  1  0  0  0
 41 54  1  0  0  0
 41 55  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
M  CHG  1  41   1
M  END
> <s_m_entry_id>
7731

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34099.9189198616

> <r_psp_Prime_Solv_GB>
-5308.13870052053

> <r_psp_Prime_Coulomb>
-26369.3843745189

> <r_psp_Prime_vdW>
-4031.63785890269

> <r_psp_Prime_Covalent>
4440.48749394981

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2182.56944117929

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.837621835311

> <r_psp_Prime_Packing>
-57.4305252943511

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.006133667637

> <r_psp_Prime_Bond_SGB>
49957.4132407357

> <r_psp_Prime_Angle_Covalent>
2233.71195482085

> <r_psp_Prime_Angle_SGB>
-21647.3533691742

> <r_psp_Prime_Torsion_Covalent>
1738.76940546133

> <r_psp_Prime_NB14_LJ>
4242.17644297459

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25568.4806182689

> <r_psp_Prime_NB14_SGB>
-15619.6535626347

> <r_psp_Prime_NBShort_LJ>
-7858.56603316096

> <r_psp_Prime_NBShort_Lipo>
-2182.56944117929

> <r_psp_Prime_NBShort_Elec>
-53014.9156148774

> <r_psp_Prime_NBShort_SGB>
17973.1362509051

> <r_psp_Prime_NBLong_LJ>
-415.248268716325

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1077.05062208958

> <r_psp_Prime_NBLong_SGB>
-1241.28363094748

> <r_psp_Prime_Self_SGB>
-34730.397629405

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
655

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIM11bQ0BASF0xW0NIMl1bQ0BIXShbQ0gyXTEpW05IXVtDSDJdYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0009

> <r_epik_Ionization_Penalty_Charging>
  0.0009

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.000925930782198219

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
44.268632

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,300935557-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
989

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.31484380256109

> <r_i_glide_ligand_efficiency>
-0.332593752102444

> <r_i_glide_ligand_efficiency_sa>
-0.972510029722854

> <r_i_glide_ligand_efficiency_ln>
-1.97086715696849

> <r_i_glide_gscore>
-8.31484380256109

> <r_i_glide_evdw>
-30.5728645324707

> <r_i_glide_ecoul>
-6.45495939254761

> <r_i_glide_energy>
-37.0278239250183

> <r_i_glide_einternal>
5.85087156295776

> <r_i_glide_emodel>
-46.9212136952302

> <i_i_glide_confnum>
314

> <i_i_glide_posenum>
71

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
300935557

> <s_rge_R1_s_m_title>
300935557

> <s_rge_R1_s_m_entry_id>
16749

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.415

> <s_rge_R1_s_m_smiles>
[*]CN[C@H](C1)C[C@H]1C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
314

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
415

> <r_rge_R1_r_sd_MW>
99.1741

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
12.03

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.9819

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
C[C@@H]1C[C@@H](C1)NC

> <i_rge_R1_i_sd_canvasUID>
360

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
C[C@@H]1C[C@@H](C1)NC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
dbcf1824d7c975d24118b0490400e83d7425d383b2f4fd4f013bbe7e

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-36.2155620489357

> <r_psp_MMGBSA_dG_Bind_Coulomb>
78.9723654741028

> <r_psp_MMGBSA_dG_Bind_Covalent>
16.1087196046083

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.740016752130032

> <r_psp_MMGBSA_dG_Bind_Lipo>
-29.5870188858739

> <r_psp_MMGBSA_dG_Bind_Packing>
-1.58588286714216

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-80.8393935533641

> <r_psp_MMGBSA_dG_Bind_vdW>
-18.544335069038

> <r_psp_Lig_Strain_Energy>
23.6074376220065

> <r_psp_Lig_Strain_Coulomb>
0.323682693183912

> <r_psp_Lig_Strain_Covalent>
16.1089204727232

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.357137767889069

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.106133861499174

> <r_psp_Lig_Strain_vdW>
7.63810608548766

> <r_psp_Ligand_Energy>
31.5476829211008

> <r_psp_Ligand_Coulomb>
10.5590739499868

> <r_psp_Ligand_Covalent>
33.9722485237961

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.45778995593745

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-20.7475266045788

> <r_psp_Ligand_vdW>
10.2216770078342

> <r_psp_Complex_Energy>
-34099.9189198616

> <r_psp_Complex_Coulomb>
-26369.3843745189

> <r_psp_Complex_Covalent>
4440.48749394981

> <r_psp_Complex_Hbond>
-550.837621835311

> <r_psp_Complex_Lipo>
-2182.56944117929

> <r_psp_Complex_Packing>
-57.4305252943511

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5308.13870052053

> <r_psp_Complex_vdW>
-4031.63785890269

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-59.8229996708906

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
78.6486827808767

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.00020086811400688

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.740016752129804

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-29.2298811179799

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-1.58588286714221

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-80.7332596918632

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-26.1824411545299

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.44862248195743

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.17293372293614

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.58417349841461

> <r_i_glide_lipo>
-4.50870333941563

> <r_i_glide_hbond>
-0.140216513748632

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.04919034050173

> <r_i_glide_erotb>
0.980153526610582

> <r_i_glide_esite>
-0.1

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1373

> <s_rge_R1_s_st_AtomNumChirality_1>
2_ANR_1_3_5_11

> <s_rge_R1_s_st_AtomNumChirality_2>
4_ANS_3_5_6_14

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   339.480

> <r_qp_dipole>
     5.955

> <r_qp_SASA>
   693.734

> <r_qp_FOSA>
   465.275

> <r_qp_FISA>
    56.069

> <r_qp_PISA>
   172.389

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1213.428

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.000

> <r_qp_dip^2/V>
   0.0292272

> <r_qp_ACxDN^.5/SA>
   0.0099868

> <r_qp_glob>
   0.7930765

> <r_qp_QPpolrz>
    40.843

> <r_qp_QPlogPC16>
    11.824

> <r_qp_QPlogPoct>
    19.774

> <r_qp_QPlogPw>
    10.174

> <r_qp_QPlogPo/w>
     4.094

> <r_qp_QPlogS>
    -5.029

> <r_qp_CIQPlogS>
    -3.513

> <r_qp_QPlogHERG>
    -6.429

> <r_qp_QPPCaco>
   726.271

> <r_qp_QPlogBB>
     0.066

> <r_qp_QPPMDCK>
   387.341

> <r_qp_QPlogKp>
    -3.528

> <r_qp_IP(eV)>
     8.401

> <r_qp_EA(eV)>
     0.407

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.737

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    61.719

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000941137278902683

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,300935557
                    3D
 Structure written by MMmdl.
 54 57  0  0  1  0            999 V2000
   -3.3659   -1.3576   -0.0716 C   0  0  0  0  0  0
   -2.2158   -0.5609   -0.0663 C   0  0  0  0  0  0
   -0.9045   -1.1057    0.0537 C   0  0  0  0  0  0
   -0.7723   -2.5026    0.1642 C   0  0  0  0  0  0
   -1.9159   -3.2985    0.1630 C   0  0  0  0  0  0
   -3.1832   -2.7349    0.0484 C   0  0  0  0  0  0
    0.0209    0.0024    0.0133 C   0  0  0  0  0  0
   -0.7430    1.1750   -0.0866 C   0  0  0  0  0  0
   -2.0658    0.8025   -0.1712 N   0  0  0  0  0  0
   -0.3436    2.5620   -0.2031 C   0  0  0  0  0  0
    0.9190    2.8172    0.1871 N   0  0  0  0  0  0
   -1.1261    3.4271   -0.6021 O   0  0  0  0  0  0
    1.5826    4.1207    0.1700 C   0  0  0  0  0  0
    2.8208    4.1736    1.0976 C   0  0  0  0  0  0
    3.5513    5.5305    1.0795 C   0  0  0  0  0  0
    3.8793    5.9957   -0.3483 C   0  0  0  0  0  0
    2.6167    6.0402   -1.2241 C   0  0  0  0  0  0
    1.8709    4.6913   -1.2442 C   0  0  0  0  0  0
   -4.3552   -0.9339   -0.1639 H   0  0  0  0  0  0
    0.2006   -2.9632    0.2451 H   0  0  0  0  0  0
   -1.8176   -4.3708    0.2497 H   0  0  0  0  0  0
   -4.0478   -3.3825    0.0497 H   0  0  0  0  0  0
   -2.8015    1.4858   -0.2806 H   0  0  0  0  0  0
    1.5072    2.0278    0.4127 H   0  0  0  0  0  0
    0.8788    4.8232    0.6240 H   0  0  0  0  0  0
    2.5342    3.9333    2.1226 H   0  0  0  0  0  0
    3.5315    3.4082    0.7803 H   0  0  0  0  0  0
    2.9300    6.2812    1.5703 H   0  0  0  0  0  0
    4.4673    5.4652    1.6681 H   0  0  0  0  0  0
    4.3469    6.9805   -0.3195 H   0  0  0  0  0  0
    4.6121    5.3216   -0.7949 H   0  0  0  0  0  0
    1.9462    6.8165   -0.8519 H   0  0  0  0  0  0
    2.8812    6.3320   -2.2412 H   0  0  0  0  0  0
    2.4854    3.9764   -1.7938 H   0  0  0  0  0  0
    0.9437    4.8065   -1.8067 H   0  0  0  0  0  0
    3.7778   -0.4755   -3.7082 C   0  0  0  0  0  0
    2.3110   -0.5758   -3.2409 C   0  0  2  0  0  0
    1.8428    0.6043   -2.3666 C   0  0  0  0  0  0
    2.2372   -0.2198   -1.1261 C   0  0  2  0  0  0
    2.1000   -1.4732   -2.0054 C   0  0  0  0  0  0
    1.3925   -0.1487    0.0740 N   0  0  0  0  0  0
    1.9960   -0.7486    1.2602 C   0  0  0  0  0  0
    4.4571   -0.2453   -2.8866 H   0  0  0  0  0  0
    3.8955    0.3106   -4.4546 H   0  0  0  0  0  0
    4.1109   -1.4156   -4.1487 H   0  0  0  0  0  0
    1.6754   -0.8042   -4.0977 H   0  0  0  0  0  0
    2.3485    1.5573   -2.5251 H   0  0  0  0  0  0
    0.7748    0.7953   -2.4849 H   0  0  0  0  0  0
    3.2700   -0.0389   -0.8212 H   0  0  0  0  0  0
    1.1104   -1.9339   -1.9993 H   0  0  0  0  0  0
    2.8199   -2.2793   -1.8594 H   0  0  0  0  0  0
    1.8335   -1.8250    1.3026 H   0  0  0  0  0  0
    1.6732   -0.2424    2.1706 H   0  0  0  0  0  0
    3.0792   -0.6254    1.2355 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 40  1  0  0  0
 37 38  1  0  0  0
 37 46  1  0  0  0
 38 39  1  0  0  0
 38 47  1  0  0  0
 38 48  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 49  1  0  0  0
 40 50  1  0  0  0
 40 51  1  0  0  0
 41 42  1  0  0  0
 42 52  1  0  0  0
 42 53  1  0  0  0
 42 54  1  0  0  0
M  END
> <s_m_entry_id>
7738

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34104.5375266995

> <r_psp_Prime_Solv_GB>
-5189.49685917751

> <r_psp_Prime_Coulomb>
-26474.0145184281

> <r_psp_Prime_vdW>
-4052.89486235973

> <r_psp_Prime_Covalent>
4438.22129758654

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.99206207246

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.107988260631

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.492402654025

> <r_psp_Prime_Bond_SGB>
49966.5486967912

> <r_psp_Prime_Angle_Covalent>
2231.92886758321

> <r_psp_Prime_Angle_SGB>
-21652.9491744939

> <r_psp_Prime_Torsion_Covalent>
1737.80002734931

> <r_psp_Prime_NB14_LJ>
4243.21500554277

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25552.4625083317

> <r_psp_Prime_NB14_SGB>
-15619.5748856521

> <r_psp_Prime_NBShort_LJ>
-7881.3644730577

> <r_psp_Prime_NBShort_Lipo>
-2179.99206207246

> <r_psp_Prime_NBShort_Elec>
-53044.9442295498

> <r_psp_Prime_NBShort_SGB>
18019.0783196708

> <r_psp_Prime_NBLong_LJ>
-414.745394844802

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.46720278994

> <r_psp_Prime_NBLong_SGB>
-1164.18166510292

> <r_psp_Prime_Self_SGB>
-34738.4181503905

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
662

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oW0NIM10pW0NAQEhdKFtDSDJdMylbQ0gyXVtDQEhdM1tDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0064

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0064

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
42.699171

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,300935557-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
986

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.18275552283972

> <r_i_glide_ligand_efficiency>
-0.327310220913589

> <r_i_glide_ligand_efficiency_sa>
-0.957060890822819

> <r_i_glide_ligand_efficiency_ln>
-1.9395582763082

> <r_i_glide_gscore>
-8.18275552283972

> <r_i_glide_evdw>
-34.5733680725098

> <r_i_glide_ecoul>
-0.728954553604126

> <r_i_glide_energy>
-35.3023226261139

> <r_i_glide_einternal>
2.7519953250885

> <r_i_glide_emodel>
-49.7166046440379

> <i_i_glide_confnum>
12

> <i_i_glide_posenum>
277

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
300935557

> <s_rge_R1_s_m_title>
300935557

> <s_rge_R1_s_m_entry_id>
16748

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.415

> <s_rge_R1_s_m_smiles>
[*]N(C)[C@H](C1)C[C@H]1C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
314

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
415

> <r_rge_R1_r_sd_MW>
99.1741

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
12.03

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.9819

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
C[C@@H]1C[C@@H](C1)NC

> <i_rge_R1_i_sd_canvasUID>
360

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
C[C@@H]1C[C@@H](C1)NC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
434ec03d5e6dded2c52cb51fbe5ffbf2cf371c096d70133c35ff3d74

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-38.9286293203986

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.12274663887365

> <r_psp_MMGBSA_dG_Bind_Covalent>
8.70101056251769

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0103831774501941

> <r_psp_MMGBSA_dG_Bind_Lipo>
-27.2485910719538

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
24.7474421811721

> <r_psp_MMGBSA_dG_Bind_vdW>
-41.9953611757273

> <r_psp_Lig_Strain_Energy>
15.9900210533927

> <r_psp_Lig_Strain_Coulomb>
0.808426584479644

> <r_psp_Lig_Strain_Covalent>
8.70121143063191

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0936047404868612

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.210758534798771

> <r_psp_Lig_Strain_vdW>
6.78474631356683

> <r_psp_Ligand_Energy>
29.6421433547442

> <r_psp_Ligand_Coulomb>
-11.9759578462296

> <r_psp_Ligand_Covalent>
39.1137612026141

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.21883866302736

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-7.69252099609675

> <r_psp_Ligand_vdW>
12.4156996574838

> <r_psp_Complex_Energy>
-34104.5375266995

> <r_psp_Complex_Coulomb>
-26474.0145184281

> <r_psp_Complex_Covalent>
4438.22129758654

> <r_psp_Complex_Hbond>
-550.107988260631

> <r_psp_Complex_Lipo>
-2179.99206207246

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.49685917751

> <r_psp_Complex_vdW>
-4052.89486235973

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-54.9186503737437

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.93117322339094

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0103831774499668

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-27.1549863314617

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
24.9582007159734

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.7801074892986

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.55714517281594

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.33571775922392

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.22725174581661

> <r_i_glide_lipo>
-5.1969704856339

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.96887210672515

> <r_i_glide_erotb>
0.821098656185444

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1613

> <s_rge_R1_s_st_AtomNumChirality_1>
2_ANR_1_3_5_11

> <s_rge_R1_s_st_AtomNumChirality_2>
4_ANS_3_5_6_14

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   339.480

> <r_qp_dipole>
     3.513

> <r_qp_SASA>
   635.702

> <r_qp_FOSA>
   423.764

> <r_qp_FISA>
    58.526

> <r_qp_PISA>
   153.412

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1157.666

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0106588

> <r_qp_ACxDN^.5/SA>
   0.0077863

> <r_qp_glob>
   0.8387521

> <r_qp_QPpolrz>
    39.072

> <r_qp_QPlogPC16>
    10.923

> <r_qp_QPlogPoct>
    17.359

> <r_qp_QPlogPw>
     8.185

> <r_qp_QPlogPo/w>
     4.136

> <r_qp_QPlogS>
    -4.536

> <r_qp_CIQPlogS>
    -3.808

> <r_qp_QPlogHERG>
    -5.599

> <r_qp_QPPCaco>
   688.339

> <r_qp_QPlogBB>
     0.166

> <r_qp_QPPMDCK>
   365.522

> <r_qp_QPlogKp>
    -3.736

> <r_qp_IP(eV)>
     8.210

> <r_qp_EA(eV)>
     0.428

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.841

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    48.313

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0018154565900661

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,300951726
                    3D
 Structure written by MMmdl.
 51 54  0  0  1  0            999 V2000
   -3.4209    1.6869   -0.0402 C   0  0  0  0  0  0
   -2.3226    0.8206   -0.0064 C   0  0  0  0  0  0
   -0.9730    1.2818    0.0234 C   0  0  0  0  0  0
   -0.7558    2.6747    0.0202 C   0  0  0  0  0  0
   -1.8472    3.5403   -0.0122 C   0  0  0  0  0  0
   -3.1498    3.0539   -0.0425 C   0  0  0  0  0  0
   -0.1269    0.1051    0.0522 C   0  0  0  0  0  0
   -0.9705   -1.0119    0.0430 C   0  0  0  0  0  0
   -2.2704   -0.5523    0.0069 N   0  0  0  0  0  0
   -0.6174   -2.4216    0.0729 C   0  0  0  0  0  0
   -1.6576   -3.2790    0.0123 N   0  0  0  0  0  0
    0.5577   -2.7875    0.1347 O   0  0  0  0  0  0
   -1.5650   -4.7404    0.0378 C   0  0  0  0  0  0
   -1.1164   -5.3445    1.3957 C   0  0  0  0  0  0
   -1.0751   -6.8854    1.4025 C   0  0  0  0  0  0
   -2.3850   -7.5076    0.8929 C   0  0  0  0  0  0
   -2.7486   -6.9756   -0.5027 C   0  0  0  0  0  0
   -2.8218   -5.4363   -0.5392 C   0  0  0  0  0  0
   -4.4372    1.3219   -0.0631 H   0  0  0  0  0  0
    0.2388    3.0900    0.0446 H   0  0  0  0  0  0
   -1.6796    4.6075   -0.0136 H   0  0  0  0  0  0
   -3.9718    3.7542   -0.0676 H   0  0  0  0  0  0
   -3.0578   -1.1836   -0.0072 H   0  0  0  0  0  0
   -2.5917   -2.8990    0.0452 H   0  0  0  0  0  0
   -0.7710   -5.0040   -0.6658 H   0  0  0  0  0  0
   -0.1344   -4.9631    1.6783 H   0  0  0  0  0  0
   -1.8133   -5.0231    2.1713 H   0  0  0  0  0  0
   -0.2473   -7.2257    0.7784 H   0  0  0  0  0  0
   -0.8607   -7.2453    2.4097 H   0  0  0  0  0  0
   -2.2938   -8.5943    0.8640 H   0  0  0  0  0  0
   -3.1928   -7.2867    1.5923 H   0  0  0  0  0  0
   -2.0063   -7.3190   -1.2251 H   0  0  0  0  0  0
   -3.7008   -7.3996   -0.8238 H   0  0  0  0  0  0
   -3.6933   -5.1299    0.0417 H   0  0  0  0  0  0
   -2.9958   -5.1096   -1.5656 H   0  0  0  0  0  0
    1.2509    0.1136    0.0829 N   0  0  0  0  0  0
    2.1552    1.2521    0.0429 C   0  0  0  0  0  0
    3.6461    0.8379    0.0265 C   0  0  0  0  0  0
    3.9547    0.1522    1.1296 F   0  0  0  0  0  0
    4.6036    2.0006   -0.2941 C   0  0  0  0  0  0
    4.5804    1.5782   -1.7694 C   0  0  0  0  0  0
    4.1162    0.1950   -1.2937 C   0  0  0  0  0  0
    1.7493   -0.7638    0.1379 H   0  0  0  0  0  0
    1.9236    1.8479   -0.8406 H   0  0  0  0  0  0
    1.9708    1.8738    0.9195 H   0  0  0  0  0  0
    4.2296    2.9990   -0.0633 H   0  0  0  0  0  0
    5.5804    1.8925    0.1818 H   0  0  0  0  0  0
    3.8351    2.1087   -2.3650 H   0  0  0  0  0  0
    5.5436    1.6011   -2.2801 H   0  0  0  0  0  0
    4.9285   -0.5210   -1.1534 H   0  0  0  0  0  0
    3.3413   -0.2929   -1.8867 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 42  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 40 41  1  0  0  0
 40 46  1  0  0  0
 40 47  1  0  0  0
 41 42  1  0  0  0
 41 48  1  0  0  0
 41 49  1  0  0  0
 42 50  1  0  0  0
 42 51  1  0  0  0
M  END
> <s_m_entry_id>
7948

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34039.3702774849

> <r_psp_Prime_Solv_GB>
-5193.36447843501

> <r_psp_Prime_Coulomb>
-26450.5669886551

> <r_psp_Prime_vdW>
-4018.46607388833

> <r_psp_Prime_Covalent>
4454.4931479075

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2184.80331419695

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.409993683304

> <r_psp_Prime_Packing>
-55.8446849733354

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.320517594172

> <r_psp_Prime_Bond_SGB>
49956.1958451719

> <r_psp_Prime_Angle_Covalent>
2237.47912927223

> <r_psp_Prime_Angle_SGB>
-21641.889124472

> <r_psp_Prime_Torsion_Covalent>
1748.69350104109

> <r_psp_Prime_NB14_LJ>
4241.94747602653

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25586.5877756479

> <r_psp_Prime_NB14_SGB>
-15626.7375189022

> <r_psp_Prime_NBShort_LJ>
-7845.55811551359

> <r_psp_Prime_NBShort_Lipo>
-2184.80331419695

> <r_psp_Prime_NBShort_Elec>
-53055.5613302269

> <r_psp_Prime_NBShort_SGB>
18014.6550416002

> <r_psp_Prime_NBLong_LJ>
-414.855434401268

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.4065659239

> <r_psp_Prime_NBLong_SGB>
-1165.02933413052

> <r_psp_Prime_Self_SGB>
-34730.5593877025

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
872

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIMl0xW0NIMl1bQ0gyXUMxKEYpW0NIMl1bTkhdYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
51.483198

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,300951726-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
990

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-6.94953255364516

> <r_i_glide_ligand_efficiency>
-0.277981302145806

> <r_i_glide_ligand_efficiency_sa>
-0.812822257493723

> <r_i_glide_ligand_efficiency_ln>
-1.64724747589893

> <r_i_glide_gscore>
-6.94953255364516

> <r_i_glide_evdw>
-30.2481632232666

> <r_i_glide_ecoul>
-0.152627110481262

> <r_i_glide_energy>
-30.4007903337479

> <r_i_glide_einternal>
3.6773567199707

> <r_i_glide_emodel>
-29.29422584595

> <i_i_glide_confnum>
375

> <i_i_glide_posenum>
335

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
300951726

> <s_rge_R1_s_m_title>
300951726

> <s_rge_R1_s_m_entry_id>
16750

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.416

> <s_rge_R1_s_m_smiles>
[*]NCC1(F)CCC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
315

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
416

> <r_rge_R1_r_sd_MW>
103.138

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.02

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.5551

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NCC1(F)CCC1

> <i_rge_R1_i_sd_canvasUID>
361

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NCC1(F)CCC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
f8320a3c7e88fce09f49fd44ca3d540bcfdfa9c8353ad1dc49b3904f

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
11.2911312881333

> <r_psp_MMGBSA_dG_Bind_Coulomb>
5.2956855450866

> <r_psp_MMGBSA_dG_Bind_Covalent>
25.3398539070986

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.312388600123199

> <r_psp_MMGBSA_dG_Bind_Lipo>
-30.6982114563616

> <r_psp_MMGBSA_dG_Bind_Packing>
-4.25461264512705e-005

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
18.8457185856896

> <r_psp_MMGBSA_dG_Bind_vdW>
-7.17948414703596

> <r_psp_Lig_Strain_Energy>
35.5075398981187

> <r_psp_Lig_Strain_Coulomb>
0.85389348645694

> <r_psp_Lig_Strain_Covalent>
25.3400547752135

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.517921154045446

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.256398205201876

> <r_psp_Lig_Strain_vdW>
10.0879109956956

> <r_psp_Ligand_Energy>
44.5896319607952

> <r_psp_Ligand_Coulomb>
3.05313974282892

> <r_psp_Ligand_Covalent>
38.7467681789898

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-3.58047040310498

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-5.65841665811405

> <r_psp_Ligand_vdW>
12.0286111001956

> <r_psp_Complex_Energy>
-34039.3702774849

> <r_psp_Complex_Coulomb>
-26450.5669886551

> <r_psp_Complex_Covalent>
4454.4931479075

> <r_psp_Complex_Hbond>
-550.409993683304

> <r_psp_Complex_Lipo>
-2184.80331419695

> <r_psp_Complex_Packing>
-55.8446849733354

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5193.36447843501

> <r_psp_Complex_vdW>
-4018.46607388833

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-24.2164086099365

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
4.44179205858745

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.00020086811400688

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.312388600122972

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-30.1802903023108

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-4.25461265010085e-005

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
19.102116790893

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-17.2673951427359

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
0.451645251525333

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
0.677467877288

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
2.67633648318769

> <r_i_glide_lipo>
-4.18114223730525

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.1637686062646

> <r_i_glide_erotb>
0.965240001991327

> <r_i_glide_esite>
-0.0345594843311206

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2399

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   343.443

> <r_qp_dipole>
     4.365

> <r_qp_SASA>
   668.379

> <r_qp_FOSA>
   408.244

> <r_qp_FISA>
    54.468

> <r_qp_PISA>
   172.298

> <r_qp_WPSA>
    33.369

> <r_qp_volume>
  1164.569

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0163640

> <r_qp_ACxDN^.5/SA>
   0.0052897

> <r_qp_glob>
   0.8009138

> <r_qp_QPpolrz>
    38.887

> <r_qp_QPlogPC16>
    10.881

> <r_qp_QPlogPoct>
    16.828

> <r_qp_QPlogPw>
     7.171

> <r_qp_QPlogPo/w>
     4.735

> <r_qp_QPlogS>
    -5.412

> <r_qp_CIQPlogS>
    -4.250

> <r_qp_QPlogHERG>
    -6.301

> <r_qp_QPPCaco>
   752.105

> <r_qp_QPlogBB>
     0.176

> <r_qp_QPPMDCK>
   612.771

> <r_qp_QPlogKp>
    -3.499

> <r_qp_IP(eV)>
     7.392

> <r_qp_EA(eV)>
     0.216

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.977

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
    33.369

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    59.713

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000422093735563955

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,300952494
                    3D
 Structure written by MMmdl.
 50 52  0  0  1  0            999 V2000
    2.4432   -5.0533    0.0063 C   0  0  0  0  0  0
    2.6506   -3.6695    0.0130 C   0  0  0  0  0  0
    1.5802   -2.7264   -0.0109 C   0  0  0  0  0  0
    0.2634   -3.2288   -0.0425 C   0  0  0  0  0  0
    0.0538   -4.6064   -0.0490 C   0  0  0  0  0  0
    1.1222   -5.4960   -0.0252 C   0  0  0  0  0  0
    2.1818   -1.4078    0.0056 C   0  0  0  0  0  0
    3.5698   -1.5852    0.0340 C   0  0  0  0  0  0
    3.8165   -2.9424    0.0437 N   0  0  0  0  0  0
    4.6162   -0.5773    0.0843 C   0  0  0  0  0  0
    5.8768   -1.0492   -0.0067 N   0  0  0  0  0  0
    4.3485    0.6208    0.1923 O   0  0  0  0  0  0
    7.0993   -0.2443    0.0436 C   0  0  0  0  0  0
    7.4036    0.3995    1.4232 C   0  0  0  0  0  0
    8.7238    1.1943    1.4579 C   0  0  0  0  0  0
    9.9109    0.3784    0.9214 C   0  0  0  0  0  0
    9.6287   -0.1520   -0.4934 C   0  0  0  0  0  0
    8.3251   -0.9715   -0.5606 C   0  0  0  0  0  0
    3.2636   -5.7555    0.0245 H   0  0  0  0  0  0
   -0.5908   -2.5713   -0.0616 H   0  0  0  0  0  0
   -0.9555   -4.9907   -0.0735 H   0  0  0  0  0  0
    0.9222   -6.5576   -0.0314 H   0  0  0  0  0  0
    4.7550   -3.3130    0.0705 H   0  0  0  0  0  0
    6.0119   -2.0488   -0.0285 H   0  0  0  0  0  0
    6.9333    0.5998   -0.6311 H   0  0  0  0  0  0
    6.5877    1.0566    1.7273 H   0  0  0  0  0  0
    7.4681   -0.3904    2.1733 H   0  0  0  0  0  0
    8.6126    2.1032    0.8644 H   0  0  0  0  0  0
    8.9307    1.5231    2.4770 H   0  0  0  0  0  0
   10.8119    0.9930    0.9153 H   0  0  0  0  0  0
   10.1149   -0.4571    1.5928 H   0  0  0  0  0  0
    9.5635    0.6870   -1.1878 H   0  0  0  0  0  0
   10.4665   -0.7615   -0.8345 H   0  0  0  0  0  0
    8.4884   -1.9011   -0.0127 H   0  0  0  0  0  0
    8.1264   -1.2463   -1.5976 H   0  0  0  0  0  0
   -1.8806    1.6256   -0.0863 C   0  0  0  0  0  0
   -0.3479    1.5029    0.0066 C   0  0  0  0  0  0
    0.1807    2.1138   -1.0565 F   0  0  0  0  0  0
    0.1526    2.2114    1.2833 C   0  0  0  0  0  0
    0.0529    0.0078   -0.0056 C   0  0  0  0  0  0
    1.4916   -0.2153   -0.0076 N   0  0  0  0  0  0
   -2.3738    1.1475    0.7610 H   0  0  0  0  0  0
   -2.2617    1.1581   -0.9953 H   0  0  0  0  0  0
   -2.1953    2.6697   -0.1036 H   0  0  0  0  0  0
   -0.2464    1.7420    2.1835 H   0  0  0  0  0  0
   -0.1468    3.2601    1.2983 H   0  0  0  0  0  0
    1.2405    2.1883    1.3556 H   0  0  0  0  0  0
   -0.3757   -0.4899    0.8654 H   0  0  0  0  0  0
   -0.3632   -0.4653   -0.8959 H   0  0  0  0  0  0
    2.0085    0.6531   -0.0172 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 40  1  0  0  0
 39 45  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 41 50  1  0  0  0
M  END
> <s_m_entry_id>
7898

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34113.4275615947

> <r_psp_Prime_Solv_GB>
-5186.48831458629

> <r_psp_Prime_Coulomb>
-26469.223929839

> <r_psp_Prime_vdW>
-4053.24887352751

> <r_psp_Prime_Covalent>
4417.37733324124

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2175.43786352734

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.153379368295

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.883694920189

> <r_psp_Prime_Bond_SGB>
49972.4731118505

> <r_psp_Prime_Angle_Covalent>
2222.7909543989

> <r_psp_Prime_Angle_SGB>
-21654.0132554243

> <r_psp_Prime_Torsion_Covalent>
1727.70268392215

> <r_psp_Prime_NB14_LJ>
4239.90378340943

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25567.0864628965

> <r_psp_Prime_NB14_SGB>
-15622.8339699477

> <r_psp_Prime_NBShort_LJ>
-7878.67575469135

> <r_psp_Prime_NBShort_Lipo>
-2175.43786352734

> <r_psp_Prime_NBShort_Elec>
-53053.4909299937

> <r_psp_Prime_NBShort_SGB>
18022.1098507921

> <r_psp_Prime_NBLong_LJ>
-414.476902245587

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.18053725821

> <r_psp_Prime_NBLong_SGB>
-1162.76667818311

> <r_psp_Prime_Self_SGB>
-34741.4573736737

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
822

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtOSF1bQ0gyXUMoRikoW0NIM10pW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.86849

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,300952494-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2368

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-7.85085835961755

> <r_i_glide_ligand_efficiency>
-0.327119098317398

> <r_i_glide_ligand_efficiency_sa>
-0.943574756975651

> <r_i_glide_ligand_efficiency_ln>
-1.87907065787224

> <r_i_glide_gscore>
-7.85085835961755

> <r_i_glide_evdw>
-36.6106147766113

> <r_i_glide_ecoul>
-1.23474323749542

> <r_i_glide_energy>
-37.8453580141068

> <r_i_glide_einternal>
2.75197815895081

> <r_i_glide_emodel>
-51.6705605948217

> <i_i_glide_confnum>
102

> <i_i_glide_posenum>
383

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
300952494

> <s_rge_R1_s_m_title>
300952494

> <s_rge_R1_s_m_entry_id>
17934

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.975

> <s_rge_R1_s_m_smiles>
[*]NCC(F)(C)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
807

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
975

> <r_rge_R1_r_sd_MW>
91.1273

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.02

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.3355

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(F)(C)CN

> <i_rge_R1_i_sd_canvasUID>
916

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(F)(C)CN

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
e633e86da2c20520053ed61b261a80314a420948e30da2f2163bf741

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-39.674528214171

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.40770342279575

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.97479067631957

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0557742851141256

> <r_psp_MMGBSA_dG_Bind_Lipo>
-23.4526749339552

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
29.3741085142155

> <r_psp_MMGBSA_dG_Bind_vdW>
-43.1072747627554

> <r_psp_Lig_Strain_Energy>
5.15812053267983

> <r_psp_Lig_Strain_Coulomb>
-0.133936821865344

> <r_psp_Lig_Strain_Covalent>
2.97499154443245

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0602144919473688

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.23022065936398

> <r_psp_Lig_Strain_vdW>
2.14705964269609

> <r_psp_Ligand_Energy>
21.4980073532599

> <r_psp_Ligand_Coulomb>
-4.9004124731752

> <r_psp_Ligand_Covalent>
23.9960167435099

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.46055625590029

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.3106427379133

> <r_psp_Ligand_vdW>
13.1736020767388

> <r_psp_Complex_Energy>
-34113.4275615947

> <r_psp_Complex_Coulomb>
-26469.223929839

> <r_psp_Complex_Covalent>
4417.37733324124

> <r_psp_Complex_Hbond>
-550.153379368295

> <r_psp_Complex_Lipo>
-2175.43786352734

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5186.48831458629

> <r_psp_Complex_vdW>
-4053.24887352751

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-44.8326487468003

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.2737666009707

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0557742851138983

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-23.3924604420031

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
29.1438878548533

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-45.2543344054561

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.65310534225713

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.47965801338569

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.49593514712254

> <r_i_glide_lipo>
-4.56454186465409

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.12729523022732

> <r_i_glide_erotb>
0.856720959718748

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2002

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   331.432

> <r_qp_dipole>
     4.154

> <r_qp_SASA>
   653.760

> <r_qp_FOSA>
   396.048

> <r_qp_FISA>
    52.864

> <r_qp_PISA>
   172.941

> <r_qp_WPSA>
    31.907

> <r_qp_volume>
  1137.097

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0151776

> <r_qp_ACxDN^.5/SA>
   0.0054080

> <r_qp_glob>
   0.8058952

> <r_qp_QPpolrz>
    37.794

> <r_qp_QPlogPC16>
    10.613

> <r_qp_QPlogPoct>
    16.428

> <r_qp_QPlogPw>
     7.128

> <r_qp_QPlogPo/w>
     4.567

> <r_qp_QPlogS>
    -5.140

> <r_qp_CIQPlogS>
    -4.264

> <r_qp_QPlogHERG>
    -6.224

> <r_qp_QPPCaco>
   778.920

> <r_qp_QPlogBB>
     0.196

> <r_qp_QPPMDCK>
   624.786

> <r_qp_QPlogKp>
    -3.467

> <r_qp_IP(eV)>
     7.380

> <r_qp_EA(eV)>
     0.206

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.903

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
    31.907

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    59.249

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.000819172788421498

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,301002361
                    3D
 Structure written by MMmdl.
 52 55  0  0  1  0            999 V2000
   -3.5384    1.6260    0.0944 C   0  0  0  0  0  0
   -2.4343    0.7678    0.0452 C   0  0  0  0  0  0
   -1.0881    1.2340   -0.0572 C   0  0  0  0  0  0
   -0.8899    2.6283   -0.1060 C   0  0  0  0  0  0
   -1.9855    3.4873   -0.0586 C   0  0  0  0  0  0
   -3.2809    2.9937    0.0391 C   0  0  0  0  0  0
   -0.2364    0.0571   -0.0819 C   0  0  0  0  0  0
   -1.0794   -1.0594    0.0025 C   0  0  0  0  0  0
   -2.3771   -0.6031    0.0819 N   0  0  0  0  0  0
   -0.7264   -2.4707    0.0242 C   0  0  0  0  0  0
   -1.7689   -3.3274    0.0412 N   0  0  0  0  0  0
    0.4497   -2.8388    0.0336 O   0  0  0  0  0  0
   -1.6774   -4.7891    0.0372 C   0  0  0  0  0  0
   -2.9684   -5.4758    0.5458 C   0  0  0  0  0  0
   -2.9019   -7.0158    0.5236 C   0  0  0  0  0  0
   -2.4608   -7.5600   -0.8445 C   0  0  0  0  0  0
   -1.1196   -6.9488   -1.2802 C   0  0  0  0  0  0
   -1.1521   -5.4078   -1.2864 C   0  0  0  0  0  0
   -4.5497    1.2544    0.1721 H   0  0  0  0  0  0
    0.0931    3.0566   -0.1714 H   0  0  0  0  0  0
   -1.8261    4.5551   -0.0960 H   0  0  0  0  0  0
   -4.1075    3.6881    0.0748 H   0  0  0  0  0  0
   -3.1601   -1.2358    0.1550 H   0  0  0  0  0  0
   -2.6992   -2.9473   -0.0474 H   0  0  0  0  0  0
   -0.9273   -5.0478    0.7893 H   0  0  0  0  0  0
   -3.2003   -5.1407    1.5581 H   0  0  0  0  0  0
   -3.8028   -5.1702   -0.0877 H   0  0  0  0  0  0
   -2.2049   -7.3582    1.2902 H   0  0  0  0  0  0
   -3.8739   -7.4320    0.7913 H   0  0  0  0  0  0
   -2.3779   -8.6467   -0.8032 H   0  0  0  0  0  0
   -3.2249   -7.3393   -1.5915 H   0  0  0  0  0  0
   -0.3322   -7.2894   -0.6062 H   0  0  0  0  0  0
   -0.8491   -7.3170   -2.2706 H   0  0  0  0  0  0
   -1.7999   -5.0889   -2.1044 H   0  0  0  0  0  0
   -0.1529   -5.0340   -1.5132 H   0  0  0  0  0  0
    2.2906    1.7767    1.1638 C   0  0  0  0  0  0
    2.1681    1.0669   -0.2054 C   0  0  2  0  0  0
    1.1419    0.0279   -0.1787 N   0  0  0  0  0  0
    3.5284    0.5222   -0.6976 C   0  0  0  0  0  0
    3.6477    1.7120   -1.6515 C   0  0  2  0  0  0
    2.1595    2.0022   -1.4379 C   0  0  0  0  0  0
    4.0987    1.4755   -2.9676 O   0  0  0  0  0  0
    4.2841    2.5079   -1.2612 H   0  0  0  0  0  0
    3.0486    2.5606    1.1440 H   0  0  0  0  0  0
    2.5766    1.0709    1.9446 H   0  0  0  0  0  0
    1.3568    2.2382    1.4800 H   0  0  0  0  0  0
    1.5803   -0.8767   -0.0756 H   0  0  0  0  0  0
    4.3110    0.4585    0.0598 H   0  0  0  0  0  0
    3.4684   -0.4406   -1.2104 H   0  0  0  0  0  0
    1.5196    1.6574   -2.2528 H   0  0  0  0  0  0
    1.9439    3.0522   -1.2421 H   0  0  0  0  0  0
    5.0490    1.3429   -2.9444 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 46  1  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 38 47  1  0  0  0
 39 40  1  0  0  0
 39 48  1  0  0  0
 39 49  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 42 52  1  0  0  0
M  END
> <s_m_entry_id>
7361

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34147.259746126

> <r_psp_Prime_Solv_GB>
-5189.82107683703

> <r_psp_Prime_Coulomb>
-26518.1626999433

> <r_psp_Prime_vdW>
-4042.32592813304

> <r_psp_Prime_Covalent>
4428.56194302207

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.00468433995

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-551.254765907214

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.249880158525

> <r_psp_Prime_Bond_SGB>
49979.6627156803

> <r_psp_Prime_Angle_Covalent>
2227.56487949845

> <r_psp_Prime_Angle_SGB>
-21664.7135165262

> <r_psp_Prime_Torsion_Covalent>
1733.74718336509

> <r_psp_Prime_NB14_LJ>
4242.4417925638

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25470.1731867456

> <r_psp_Prime_NB14_SGB>
-15598.0375648705

> <r_psp_Prime_NBShort_LJ>
-7869.55665635344

> <r_psp_Prime_NBShort_Lipo>
-2178.00468433995

> <r_psp_Prime_NBShort_Elec>
-53005.5058332242

> <r_psp_Prime_NBShort_SGB>
18005.3802695778

> <r_psp_Prime_NBLong_LJ>
-415.211064343398

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.16994653536

> <r_psp_Prime_NBLong_SGB>
-1165.3171341238

> <r_psp_Prime_Self_SGB>
-34746.7958465747

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
285

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtOSF1bQ0BAXTMoW0NIM10pW0NIMl1bQ0BIXShbQ0gyXTMpW09IXSljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
38.373255

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,301002361-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
994

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.64177783810986

> <r_i_glide_ligand_efficiency>
-0.345671113524394

> <r_i_glide_ligand_efficiency_sa>
-1.01074846644863

> <r_i_glide_ligand_efficiency_ln>
-2.04836032081599

> <r_i_glide_gscore>
-8.64177783810986

> <r_i_glide_evdw>
-35.6778373718262

> <r_i_glide_ecoul>
-4.16638231277466

> <r_i_glide_energy>
-39.8442196846008

> <r_i_glide_einternal>
4.10213756561279

> <r_i_glide_emodel>
-54.1324235006871

> <i_i_glide_confnum>
181

> <i_i_glide_posenum>
383

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
301002361

> <s_rge_R1_s_m_title>
301002361

> <s_rge_R1_s_m_entry_id>
16752

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.417

> <s_rge_R1_s_m_smiles>
[*]NC1(C)CC(C1)O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
316

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
417

> <r_rge_R1_r_sd_MW>
101.1469

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
46.25

> <i_rge_R1_i_sd_ChiralCenterCount>
2

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.9812

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC1(N)CC(C1)O

> <i_rge_R1_i_sd_canvasUID>
362

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC1(N)CC(C1)O

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
387f5952505e64820cdc7893abb3428a1d31b1e80a44a46ed246085d

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-38.6603895285807

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-15.7930427127831

> <r_psp_MMGBSA_dG_Bind_Covalent>
7.7725748088651

> <r_psp_MMGBSA_dG_Bind_Hbond>
-1.15716082403321

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.6140856830248

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.0373029775892

> <r_psp_MMGBSA_dG_Bind_vdW>
-31.905978095107

> <r_psp_Lig_Strain_Energy>
13.5975742283386

> <r_psp_Lig_Strain_Coulomb>
1.17664053611323

> <r_psp_Lig_Strain_Covalent>
7.77277567697895

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0691875332971854

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.623823360024574

> <r_psp_Lig_Strain_vdW>
5.3411689085682

> <r_psp_Ligand_Energy>
-13.348315863643

> <r_psp_Ligand_Coulomb>
-43.453843287528

> <r_psp_Ligand_Covalent>
30.3828423917929

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.86596631944365

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.3065994520255

> <r_psp_Ligand_vdW>
12.8952508035613

> <r_psp_Complex_Energy>
-34147.259746126

> <r_psp_Complex_Coulomb>
-26518.1626999433

> <r_psp_Complex_Covalent>
4428.56194302207

> <r_psp_Complex_Hbond>
-551.254765907214

> <r_psp_Complex_Lipo>
-2178.00468433995

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.82107683703

> <r_psp_Complex_vdW>
-4042.32592813304

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-52.2579637568706

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-16.9696832489353

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-1.15716082403299

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.5448981497225

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
28.6611263376153

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-37.2471470036799

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.54641558114323

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.31962337171484

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.16367087665788

> <r_i_glide_lipo>
-4.88570511376274

> <r_i_glide_hbond>
-0.32

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.83992973335416

> <r_i_glide_erotb>
0.812706224514551

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
808

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   341.452

> <r_qp_dipole>
     2.911

> <r_qp_SASA>
   658.723

> <r_qp_FOSA>
   395.796

> <r_qp_FISA>
   108.724

> <r_qp_PISA>
   154.203

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1152.644

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0073529

> <r_qp_ACxDN^.5/SA>
   0.0110435

> <r_qp_glob>
   0.8070976

> <r_qp_QPpolrz>
    38.237

> <r_qp_QPlogPC16>
    11.459

> <r_qp_QPlogPoct>
    18.945

> <r_qp_QPlogPw>
    10.521

> <r_qp_QPlogPo/w>
     3.261

> <r_qp_QPlogS>
    -4.366

> <r_qp_CIQPlogS>
    -3.484

> <r_qp_QPlogHERG>
    -6.115

> <r_qp_QPPCaco>
   230.024

> <r_qp_QPlogBB>
    -0.452

> <r_qp_QPPMDCK>
   111.785

> <r_qp_QPlogKp>
    -4.563

> <r_qp_IP(eV)>
     7.371

> <r_qp_EA(eV)>
     0.167

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.553

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    88.310

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    81.353

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000402003305126845

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,301002361
                    3D
 Structure written by MMmdl.
 52 55  0  0  1  0            999 V2000
   -3.5288    1.6829    0.3844 C   0  0  0  0  0  0
   -2.4281    0.8242    0.2908 C   0  0  0  0  0  0
   -1.0814    1.2907    0.1957 C   0  0  0  0  0  0
   -0.8794    2.6865    0.1948 C   0  0  0  0  0  0
   -1.9723    3.5452    0.2883 C   0  0  0  0  0  0
   -3.2679    3.0510    0.3817 C   0  0  0  0  0  0
   -0.2336    0.1125    0.1172 C   0  0  0  0  0  0
   -1.0783   -1.0038    0.1736 C   0  0  0  0  0  0
   -2.3752   -0.5473    0.2656 N   0  0  0  0  0  0
   -0.7317   -2.4144    0.1047 C   0  0  0  0  0  0
   -1.7459   -3.2706    0.3479 N   0  0  0  0  0  0
    0.4178   -2.7817   -0.1450 O   0  0  0  0  0  0
   -1.6581   -4.7324    0.3217 C   0  0  0  0  0  0
   -2.8046   -5.4207    1.1017 C   0  0  0  0  0  0
   -2.7423   -6.9606    1.0649 C   0  0  0  0  0  0
   -2.6124   -7.5036   -0.3674 C   0  0  0  0  0  0
   -1.4001   -6.8908   -1.0869 C   0  0  0  0  0  0
   -1.4355   -5.3496   -1.0854 C   0  0  0  0  0  0
   -4.5404    1.3110    0.4552 H   0  0  0  0  0  0
    0.1041    3.1166    0.1184 H   0  0  0  0  0  0
   -1.8110    4.6134    0.2866 H   0  0  0  0  0  0
   -4.0923    3.7456    0.4520 H   0  0  0  0  0  0
   -3.1606   -1.1801    0.3078 H   0  0  0  0  0  0
   -2.6708   -2.8896    0.4794 H   0  0  0  0  0  0
   -0.7602   -4.9910    0.8893 H   0  0  0  0  0  0
   -2.8080   -5.0859    2.1402 H   0  0  0  0  0  0
   -3.7585   -5.1158    0.6681 H   0  0  0  0  0  0
   -1.8925   -7.3014    1.6587 H   0  0  0  0  0  0
   -3.6302   -7.3788    1.5407 H   0  0  0  0  0  0
   -2.5218   -8.5904   -0.3460 H   0  0  0  0  0  0
   -3.5223   -7.2835   -0.9282 H   0  0  0  0  0  0
   -0.4832   -7.2303   -0.6023 H   0  0  0  0  0  0
   -1.3531   -7.2587   -2.1126 H   0  0  0  0  0  0
   -2.2482   -5.0320   -1.7407 H   0  0  0  0  0  0
   -0.5112   -4.9738   -1.5264 H   0  0  0  0  0  0
    2.0339    1.8082   -1.5377 C   0  0  0  0  0  0
    2.1423    1.1432   -0.1469 C   0  0  2  0  0  0
    1.1446    0.0866    0.0141 N   0  0  0  0  0  0
    2.2855    2.1131    1.0520 C   0  0  0  0  0  0
    3.5126    1.3256    1.5133 C   0  0  1  0  0  0
    3.5810    0.6510    0.1430 C   0  0  0  0  0  0
    4.6400    2.0322    1.9836 O   0  0  0  0  0  0
    3.2705    0.6171    2.3077 H   0  0  0  0  0  0
    2.7611    2.6121   -1.6568 H   0  0  0  0  0  0
    1.0493    2.2337   -1.7237 H   0  0  0  0  0  0
    2.2217    1.0831   -2.3307 H   0  0  0  0  0  0
    1.5716   -0.8158   -0.1416 H   0  0  0  0  0  0
    2.5049    3.1436    0.7668 H   0  0  0  0  0  0
    1.4595    2.1142    1.7644 H   0  0  0  0  0  0
    3.7154   -0.4317    0.1684 H   0  0  0  0  0  0
    4.3419    1.0762   -0.5147 H   0  0  0  0  0  0
    4.8945    2.6752    1.3180 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 46  1  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 38 47  1  0  0  0
 39 40  1  0  0  0
 39 48  1  0  0  0
 39 49  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 42 52  1  0  0  0
M  END
> <s_m_entry_id>
7360

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34148.3472563357

> <r_psp_Prime_Solv_GB>
-5183.97321107037

> <r_psp_Prime_Coulomb>
-26505.693866981

> <r_psp_Prime_vdW>
-4057.10217139896

> <r_psp_Prime_Covalent>
4422.55338482026

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.70345753668

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.175400181377

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.370920352539

> <r_psp_Prime_Bond_SGB>
49989.4457547277

> <r_psp_Prime_Angle_Covalent>
2226.39393963907

> <r_psp_Prime_Angle_SGB>
-21668.192014077

> <r_psp_Prime_Torsion_Covalent>
1728.78852482866

> <r_psp_Prime_NB14_LJ>
4240.09805402107

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25477.4495041879

> <r_psp_Prime_NB14_SGB>
-15599.2036889051

> <r_psp_Prime_NBShort_LJ>
-7882.23982166649

> <r_psp_Prime_NBShort_Lipo>
-2177.70345753668

> <r_psp_Prime_NBShort_Elec>
-53002.2234588089

> <r_psp_Prime_NBShort_SGB>
18009.5099573603

> <r_psp_Prime_NBLong_LJ>
-414.960403753539

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.0800876399

> <r_psp_Prime_NBLong_SGB>
-1160.76777337224

> <r_psp_Prime_Self_SGB>
-34754.765446804

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
284

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtOSF1bQ0BAXTMoW0NIM10pW0NIMl1bQ0BASF0oW0NIMl0zKVtPSF0pYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
37.559631

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,301002361-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
993

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-7.5516829276274

> <r_i_glide_ligand_efficiency>
-0.302067317105096

> <r_i_glide_ligand_efficiency_sa>
-0.883250192401981

> <r_i_glide_ligand_efficiency_ln>
-1.78997515952329

> <r_i_glide_gscore>
-7.5516829276274

> <r_i_glide_evdw>
-33.5876045227051

> <r_i_glide_ecoul>
-1.14536833763123

> <r_i_glide_energy>
-34.7329728603363

> <r_i_glide_einternal>
4.65248203277588

> <r_i_glide_emodel>
-43.1756230335093

> <i_i_glide_confnum>
192

> <i_i_glide_posenum>
249

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
301002361

> <s_rge_R1_s_m_title>
301002361

> <s_rge_R1_s_m_entry_id>
16752

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.417

> <s_rge_R1_s_m_smiles>
[*]NC1(C)CC(C1)O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
316

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
417

> <r_rge_R1_r_sd_MW>
101.1469

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
46.25

> <i_rge_R1_i_sd_ChiralCenterCount>
2

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.9812

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC1(N)CC(C1)O

> <i_rge_R1_i_sd_canvasUID>
362

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC1(N)CC(C1)O

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
113c97639c272f093dbbae585df145787ce84d315fd2e22f81507b3b

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-41.1824893991943

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.84452814903852

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.4823248038947

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0777950981956792

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.2589737721714

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
32.5364935720709

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.0200107556598

> <r_psp_Lig_Strain_Energy>
5.05585611346964

> <r_psp_Lig_Strain_Coulomb>
0.228734898380701

> <r_psp_Lig_Strain_Covalent>
2.48252567200602

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.00640023493522679

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.0532427554326489

> <r_psp_Lig_Strain_vdW>
2.28495255271506

> <r_psp_Ligand_Energy>
-11.9137262027364

> <r_psp_Ligand_Coulomb>
-42.9335248890063

> <r_psp_Ligand_Covalent>
29.6645341949578

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.91985142703017

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.95792427984745

> <r_psp_Ligand_vdW>
13.2330401981896

> <r_psp_Complex_Energy>
-34148.3472563357

> <r_psp_Complex_Coulomb>
-26505.693866981

> <r_psp_Complex_Covalent>
4422.55338482026

> <r_psp_Complex_Hbond>
-550.175400181377

> <r_psp_Complex_Lipo>
-2177.70345753668

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5183.97321107037

> <r_psp_Complex_vdW>
-4057.10217139896

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-46.238345512611

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.07326304745948

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0777950981954518

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.2653740071019

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
32.4832508166401

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.3049633083797

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.64729957596777

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.47094936395166

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.76148412722739

> <r_i_glide_lipo>
-4.71934460218128

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.79385907318074

> <r_i_glide_erotb>
0.812706224514551

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2241

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   341.452

> <r_qp_dipole>
     4.752

> <r_qp_SASA>
   653.320

> <r_qp_FOSA>
   392.508

> <r_qp_FISA>
   107.577

> <r_qp_PISA>
   153.235

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1151.014

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0196168

> <r_qp_ACxDN^.5/SA>
   0.0111348

> <r_qp_glob>
   0.8130037

> <r_qp_QPpolrz>
    38.162

> <r_qp_QPlogPC16>
    11.425

> <r_qp_QPlogPoct>
    19.103

> <r_qp_QPlogPw>
    10.493

> <r_qp_QPlogPo/w>
     3.261

> <r_qp_QPlogS>
    -4.273

> <r_qp_CIQPlogS>
    -3.484

> <r_qp_QPlogHERG>
    -6.015

> <r_qp_QPPCaco>
   235.854

> <r_qp_QPlogBB>
    -0.424

> <r_qp_QPPMDCK>
   114.850

> <r_qp_QPlogKp>
    -4.545

> <r_qp_IP(eV)>
     7.448

> <r_qp_EA(eV)>
     0.231

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.552

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    88.505

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    81.617

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000519027726538296

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,301149300
                    3D
 Structure written by MMmdl.
 52 55  0  0  1  0            999 V2000
   -3.3471   -1.4125    0.1520 C   0  0  0  0  0  0
   -2.1798   -0.6410    0.1433 C   0  0  0  0  0  0
   -0.8819   -1.2161    0.0374 C   0  0  0  0  0  0
   -0.7770   -2.6160   -0.0549 C   0  0  0  0  0  0
   -1.9376   -3.3875   -0.0500 C   0  0  0  0  0  0
   -3.1932   -2.7952    0.0510 C   0  0  0  0  0  0
    0.0702   -0.1350    0.0660 C   0  0  0  0  0  0
   -0.6649    1.0613    0.1505 C   0  0  0  0  0  0
   -1.9965    0.7190    0.2358 N   0  0  0  0  0  0
   -0.2455    2.4400    0.2810 C   0  0  0  0  0  0
    0.9791    2.7024   -0.2063 N   0  0  0  0  0  0
   -0.9863    3.2961    0.7696 O   0  0  0  0  0  0
    1.6580    3.9976   -0.2004 C   0  0  0  0  0  0
    2.0684    4.5135    1.2048 C   0  0  0  0  0  0
    2.8406    5.8471    1.1727 C   0  0  0  0  0  0
    4.0275    5.8112    0.1968 C   0  0  0  0  0  0
    3.5744    5.4085   -1.2158 C   0  0  0  0  0  0
    2.8178    4.0658   -1.2238 C   0  0  0  0  0  0
   -4.3273   -0.9661    0.2336 H   0  0  0  0  0  0
    0.1893   -3.0927   -0.1300 H   0  0  0  0  0  0
   -1.8621   -4.4625   -0.1241 H   0  0  0  0  0  0
   -4.0717   -3.4236    0.0535 H   0  0  0  0  0  0
   -2.7163    1.4198    0.3405 H   0  0  0  0  0  0
    1.5380    1.9174   -0.5086 H   0  0  0  0  0  0
    0.9305    4.7242   -0.5715 H   0  0  0  0  0  0
    1.1903    4.6273    1.8420 H   0  0  0  0  0  0
    2.7080    3.7672    1.6794 H   0  0  0  0  0  0
    2.1605    6.6499    0.8837 H   0  0  0  0  0  0
    3.1921    6.0954    2.1749 H   0  0  0  0  0  0
    4.5141    6.7869    0.1675 H   0  0  0  0  0  0
    4.7782    5.1057    0.5566 H   0  0  0  0  0  0
    2.9307    6.1886   -1.6253 H   0  0  0  0  0  0
    4.4379    5.3499   -1.8795 H   0  0  0  0  0  0
    3.5374    3.2783   -0.9927 H   0  0  0  0  0  0
    2.4459    3.8671   -2.2302 H   0  0  0  0  0  0
    2.2057   -0.0638    1.2165 C   0  0  0  0  0  0
    1.4275   -0.3805    0.0215 N   0  0  0  0  0  0
    2.1535   -0.2060   -1.2420 C   0  0  1  0  0  0
    3.4775   -0.9681   -1.4150 C   0  0  0  0  0  0
    3.0912   -1.2343   -2.8810 C   0  0  1  0  0  0
    1.6322   -0.9925   -2.4554 C   0  0  0  0  0  0
    3.6200   -0.3307   -3.8328 O   0  0  0  0  0  0
    2.2487    0.8607   -1.4449 H   0  0  0  0  0  0
    3.3025   -2.2519   -3.2118 H   0  0  0  0  0  0
    1.8261   -0.5900    2.0932 H   0  0  0  0  0  0
    2.3082    1.0090    1.3775 H   0  0  0  0  0  0
    3.2278   -0.4239    1.1023 H   0  0  0  0  0  0
    4.3710   -0.3634   -1.2543 H   0  0  0  0  0  0
    3.5508   -1.8839   -0.8241 H   0  0  0  0  0  0
    1.1079   -1.9169   -2.2052 H   0  0  0  0  0  0
    1.0177   -0.4069   -3.1403 H   0  0  0  0  0  0
    3.2493   -0.5424   -4.6927 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 45  1  0  0  0
 36 46  1  0  0  0
 36 47  1  0  0  0
 37 38  1  0  0  0
 38 41  1  0  0  0
 38 39  1  0  0  0
 38 43  1  0  0  0
 39 40  1  0  0  0
 39 48  1  0  0  0
 39 49  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 44  1  0  0  0
 41 50  1  0  0  0
 41 51  1  0  0  0
 42 52  1  0  0  0
M  END
> <s_m_entry_id>
7211

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34124.0195215909

> <r_psp_Prime_Solv_GB>
-5186.60320474367

> <r_psp_Prime_Coulomb>
-26490.5028554476

> <r_psp_Prime_vdW>
-4051.6557031759

> <r_psp_Prime_Covalent>
4428.15441222297

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.98800689874

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.171629560379

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.949267950173

> <r_psp_Prime_Bond_SGB>
49982.0507902398

> <r_psp_Prime_Angle_Covalent>
2226.04540389579

> <r_psp_Prime_Angle_SGB>
-21659.727303625

> <r_psp_Prime_Torsion_Covalent>
1734.15974037701

> <r_psp_Prime_NB14_LJ>
4239.92034065655

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25524.4984083932

> <r_psp_Prime_NB14_SGB>
-15612.9178426987

> <r_psp_Prime_NBShort_LJ>
-7876.81217916381

> <r_psp_Prime_NBShort_Lipo>
-2176.98800689874

> <r_psp_Prime_NBShort_Elec>
-53034.7974880598

> <r_psp_Prime_NBShort_SGB>
18016.8863520368

> <r_psp_Prime_NBLong_LJ>
-414.763864668644

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.79622421903

> <r_psp_Prime_NBLong_SGB>
-1162.70274839074

> <r_psp_Prime_Self_SGB>
-34750.1924523057

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
135

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oW0NIM10pW0NASF0zW0NIMl1bQ0BASF0oW0NIMl0zKVtPSF0pYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0033

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0033

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
39.798977

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,301149300-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1000

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.0767270041206

> <r_i_glide_ligand_efficiency>
-0.323069080164824

> <r_i_glide_ligand_efficiency_sa>
-0.944659720056478

> <r_i_glide_ligand_efficiency_ln>
-1.91442633995347

> <r_i_glide_gscore>
-8.0767270041206

> <r_i_glide_evdw>
-39.6048774719238

> <r_i_glide_ecoul>
-1.14832282066345

> <r_i_glide_energy>
-40.7532002925873

> <r_i_glide_einternal>
11.8966770172119

> <r_i_glide_emodel>
-55.1247186592748

> <i_i_glide_confnum>
382

> <i_i_glide_posenum>
374

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
301149300

> <s_rge_R1_s_m_title>
301149300

> <s_rge_R1_s_m_entry_id>
16759

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.421

> <s_rge_R1_s_m_smiles>
[*]N(C)C1CC(C1)O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
319

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
421

> <r_rge_R1_r_sd_MW>
101.1469

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
32.26

> <i_rge_R1_i_sd_ChiralCenterCount>
2

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.7544

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CNC1CC(C1)O

> <i_rge_R1_i_sd_canvasUID>
366

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CNC1CC(C1)O

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
db4a046c8e89636aec3b508c266b8443558e16ea9a9fa925a9cbc276

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-38.4647333893663

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.52229344892112

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.58507797433231

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0740244771983498

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.617051004544

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
29.2994786273975

> <r_psp_MMGBSA_dG_Bind_vdW>
-41.1359210603396

> <r_psp_Lig_Strain_Energy>
6.71078594771777

> <r_psp_Lig_Strain_Coulomb>
1.09846316858935

> <r_psp_Lig_Strain_Covalent>
1.58527884244563

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0124703090359279

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.577343766605622

> <r_psp_Lig_Strain_vdW>
4.61685801232434

> <r_psp_Ligand_Energy>
9.696252532313

> <r_psp_Ligand_Coulomb>
-28.064748055656

> <r_psp_Ligand_Covalent>
36.1628084272316

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.84632355671532

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.35090300847915

> <r_psp_Ligand_vdW>
12.7954187259318

> <r_psp_Complex_Energy>
-34124.0195215909

> <r_psp_Complex_Coulomb>
-26490.5028554476

> <r_psp_Complex_Covalent>
4428.15441222297

> <r_psp_Complex_Hbond>
-550.171629560379

> <r_psp_Complex_Lipo>
-2176.98800689874

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5186.60320474367

> <r_psp_Complex_vdW>
-4051.6557031759

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-45.1755193370336

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.6207566175508

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0740244771981224

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.604580695503

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
29.8768223940051

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-45.7527790726681

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.53858933557465

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.30788400336198

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.11729450832271

> <r_i_glide_lipo>
-4.87257924019173

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.86436169174771

> <r_i_glide_erotb>
0.812706224514551

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1764

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   341.452

> <r_qp_dipole>
     4.308

> <r_qp_SASA>
   610.143

> <r_qp_FOSA>
   347.497

> <r_qp_FISA>
   106.224

> <r_qp_PISA>
   156.423

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1126.427

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.200

> <r_qp_dip^2/V>
   0.0164778

> <r_qp_ACxDN^.5/SA>
   0.0147616

> <r_qp_glob>
   0.8580946

> <r_qp_QPpolrz>
    37.209

> <r_qp_QPlogPC16>
    11.246

> <r_qp_QPlogPoct>
    19.425

> <r_qp_QPlogPw>
    11.387

> <r_qp_QPlogPo/w>
     2.788

> <r_qp_QPlogS>
    -3.294

> <r_qp_CIQPlogS>
    -3.144

> <r_qp_QPlogHERG>
    -5.300

> <r_qp_QPPCaco>
   242.929

> <r_qp_QPlogBB>
    -0.301

> <r_qp_QPPMDCK>
   118.579

> <r_qp_QPlogKp>
    -4.509

> <r_qp_IP(eV)>
     8.329

> <r_qp_EA(eV)>
     0.452

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.371

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    85.963

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    70.334

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00537831081080092

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,301184707
                    3D
 Structure written by MMmdl.
 52 55  0  0  1  0            999 V2000
   -3.3935   -1.4051   -0.2036 C   0  0  0  0  0  0
   -2.2358   -0.6196   -0.1892 C   0  0  0  0  0  0
   -0.9305   -1.1784   -0.0777 C   0  0  0  0  0  0
   -0.8095   -2.5761    0.0223 C   0  0  0  0  0  0
   -1.9606   -3.3616    0.0128 C   0  0  0  0  0  0
   -3.2230   -2.7854   -0.0981 C   0  0  0  0  0  0
    0.0135   -0.0885   -0.1112 C   0  0  0  0  0  0
   -0.7406    1.0929   -0.1808 C   0  0  0  0  0  0
   -2.0685    0.7423   -0.2766 N   0  0  0  0  0  0
   -0.3196    2.4739   -0.2923 C   0  0  0  0  0  0
    0.9053    2.7269    0.2057 N   0  0  0  0  0  0
   -1.0552    3.3358   -0.7779 O   0  0  0  0  0  0
    1.5870    4.0210    0.2086 C   0  0  0  0  0  0
    2.7020    4.1078    1.2790 C   0  0  0  0  0  0
    3.4637    5.4479    1.2747 C   0  0  0  0  0  0
    3.9774    5.8209   -0.1253 C   0  0  0  0  0  0
    2.8327    5.8387   -1.1512 C   0  0  0  0  0  0
    2.0597    4.5057   -1.1876 C   0  0  0  0  0  0
   -4.3788   -0.9712   -0.2909 H   0  0  0  0  0  0
    0.1615   -3.0414    0.1061 H   0  0  0  0  0  0
   -1.8728   -4.4355    0.0911 H   0  0  0  0  0  0
   -4.0936   -3.4251   -0.1036 H   0  0  0  0  0  0
   -2.7943    1.4375   -0.3779 H   0  0  0  0  0  0
    1.4581    1.9392    0.5124 H   0  0  0  0  0  0
    0.8478    4.7577    0.5340 H   0  0  0  0  0  0
    2.2854    3.9337    2.2722 H   0  0  0  0  0  0
    3.4278    3.3134    1.0977 H   0  0  0  0  0  0
    2.8061    6.2380    1.6404 H   0  0  0  0  0  0
    4.2983    5.4005    1.9754 H   0  0  0  0  0  0
    4.4645    6.7963   -0.0948 H   0  0  0  0  0  0
    4.7411    5.1074   -0.4389 H   0  0  0  0  0  0
    2.1427    6.6486   -0.9089 H   0  0  0  0  0  0
    3.2269    6.0643   -2.1429 H   0  0  0  0  0  0
    2.7180    3.7485   -1.6166 H   0  0  0  0  0  0
    1.2105    4.6049   -1.8650 H   0  0  0  0  0  0
    5.4713   -0.8090    1.2264 C   0  0  0  0  0  0
    4.5931   -0.5194   -0.0014 C   0  0  2  0  0  0
    4.4350    0.8847   -0.1147 O   0  0  0  0  0  0
    3.2318   -1.2661    0.0472 C   0  0  0  0  0  0
    2.1903   -0.7389    1.0227 C   0  0  0  0  0  0
    1.3880   -0.1986   -0.0766 N   0  0  0  0  0  0
    2.2287   -0.9129   -1.0398 C   0  0  0  0  0  0
    5.6799   -1.8753    1.3160 H   0  0  0  0  0  0
    4.9870   -0.4902    2.1503 H   0  0  0  0  0  0
    6.4304   -0.2935    1.1603 H   0  0  0  0  0  0
    5.1323   -0.8487   -0.8907 H   0  0  0  0  0  0
    3.8654    1.0667   -0.8660 H   0  0  0  0  0  0
    3.4330   -2.3349    0.1361 H   0  0  0  0  0  0
    1.6713   -1.5124    1.5909 H   0  0  0  0  0  0
    2.5443    0.0297    1.7107 H   0  0  0  0  0  0
    2.6101   -0.2711   -1.8349 H   0  0  0  0  0  0
    1.7284   -1.7726   -1.4887 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 46  1  0  0  0
 38 47  1  0  0  0
 39 42  1  0  0  0
 39 40  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
 41 42  1  0  0  0
 42 51  1  0  0  0
 42 52  1  0  0  0
M  END
> <s_m_entry_id>
7659

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34140.3135463791

> <r_psp_Prime_Solv_GB>
-5187.80058194931

> <r_psp_Prime_Coulomb>
-26487.742064971

> <r_psp_Prime_vdW>
-4058.82975361193

> <r_psp_Prime_Covalent>
4417.90689051962

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.20511102812

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.390391350778

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.019978875054

> <r_psp_Prime_Bond_SGB>
49982.9791623704

> <r_psp_Prime_Angle_Covalent>
2225.17782828825

> <r_psp_Prime_Angle_SGB>
-21660.0937342886

> <r_psp_Prime_Torsion_Covalent>
1725.70908335632

> <r_psp_Prime_NB14_LJ>
4239.30129013497

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25531.1748415542

> <r_psp_Prime_NB14_SGB>
-15616.8360842268

> <r_psp_Prime_NBShort_LJ>
-7883.28474271829

> <r_psp_Prime_NBShort_Lipo>
-2177.20511102812

> <r_psp_Prime_NBShort_Elec>
-53036.5580142037

> <r_psp_Prime_NBShort_SGB>
18020.0137721149

> <r_psp_Prime_NBLong_LJ>
-414.846301028614

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.64110767846

> <r_psp_Prime_NBLong_SGB>
-1163.39684168029

> <r_psp_Prime_Self_SGB>
-34750.4668562388

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
583

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oW0NIMl0zKVtDSDJdW0NIXTNbQ0BIXShbQ0gzXSlbT0hdKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0118

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0118

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
27.445775

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,301184707-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1008

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.64719460988217

> <r_i_glide_ligand_efficiency>
-0.345887784395287

> <r_i_glide_ligand_efficiency_sa>
-1.01138201591779

> <r_i_glide_ligand_efficiency_ln>
-2.04964425805358

> <r_i_glide_gscore>
-8.64719460988217

> <r_i_glide_evdw>
-45.9549598693848

> <r_i_glide_ecoul>
-1.02286040782928

> <r_i_glide_energy>
-46.9778202772141

> <r_i_glide_einternal>
7.66877889633179

> <r_i_glide_emodel>
-64.4534772611157

> <i_i_glide_confnum>
41

> <i_i_glide_posenum>
213

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
301184707

> <s_rge_R1_s_m_title>
301184707

> <s_rge_R1_s_m_entry_id>
16763

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.422

> <s_rge_R1_s_m_smiles>
[*]N(C1)CC1[C@H](C)O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
320

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
422

> <r_rge_R1_r_sd_MW>
101.1469

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
32.26

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.5027

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
C[C@H](O)C1CNC1

> <i_rge_R1_i_sd_canvasUID>
367

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
C[C@H](O)C1CNC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
6014710509b8029b606babd33a809cab363fc84689566b4bd14d5308

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-44.915996275151

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-5.53561660822379

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.63513100006276

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.292786267596966

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.894383358072

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
29.7952233142842

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.623564355506

> <r_psp_Lig_Strain_Energy>
5.69331803824826

> <r_psp_Lig_Strain_Coulomb>
0.286306632062786

> <r_psp_Lig_Strain_Covalent>
2.63533186817485

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0308012589342206

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.503348504240705

> <r_psp_Lig_Strain_vdW>
2.29913229270423

> <r_psp_Ligand_Energy>
-0.14650937014963

> <r_psp_Ligand_Coulomb>
-23.2906344197978

> <r_psp_Ligand_Covalent>
24.8652336981522

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.78609533256517

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-11.044024901006

> <r_psp_Ligand_vdW>
11.109011585067

> <r_psp_Complex_Energy>
-34140.3135463791

> <r_psp_Complex_Coulomb>
-26487.742064971

> <r_psp_Complex_Covalent>
4417.90689051962

> <r_psp_Complex_Hbond>
-550.390391350778

> <r_psp_Complex_Lipo>
-2177.20511102812

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.80058194931

> <r_psp_Complex_vdW>
-4058.82975361193

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.6093143133476

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.82192324032803

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.292786267596739

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.8635820991331

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
29.2918748100446

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.9226966482147

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.79663985100604

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.69495977650906

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.6464371410017

> <r_i_glide_lipo>
-4.91814098936378

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.09058279038931

> <r_i_glide_erotb>
0.812706224514551

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
800

> <s_rge_R1_s_st_Chirality_1>
2_S_3_4_1_11

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   341.452

> <r_qp_dipole>
     3.911

> <r_qp_SASA>
   620.531

> <r_qp_FOSA>
   382.390

> <r_qp_FISA>
    74.307

> <r_qp_PISA>
   163.834

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1132.456

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0135083

> <r_qp_ACxDN^.5/SA>
   0.0117232

> <r_qp_glob>
   0.8467384

> <r_qp_QPpolrz>
    38.163

> <r_qp_QPlogPC16>
    11.109

> <r_qp_QPlogPoct>
    19.027

> <r_qp_QPlogPw>
    10.481

> <r_qp_QPlogPo/w>
     3.936

> <r_qp_QPlogS>
    -5.093

> <r_qp_CIQPlogS>
    -4.597

> <r_qp_QPlogHERG>
    -4.793

> <r_qp_QPPCaco>
  1955.470

> <r_qp_QPlogBB>
    -0.369

> <r_qp_QPPMDCK>
  1021.311

> <r_qp_QPlogKp>
    -1.928

> <r_qp_IP(eV)>
     8.470

> <r_qp_EA(eV)>
     0.519

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.566

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    72.506

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0325497828273027

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,301189088
                    3D
 Structure written by MMmdl.
 51 54  0  0  1  0            999 V2000
   -3.3999    1.6707   -0.3555 C   0  0  0  0  0  0
   -2.3107    0.8125   -0.1680 C   0  0  0  0  0  0
   -0.9813    1.2842    0.0458 C   0  0  0  0  0  0
   -0.7751    2.6785    0.0651 C   0  0  0  0  0  0
   -1.8574    3.5357   -0.1216 C   0  0  0  0  0  0
   -3.1402    3.0396   -0.3272 C   0  0  0  0  0  0
   -0.1391    0.1143    0.1966 C   0  0  0  0  0  0
   -0.9651   -1.0092    0.0758 C   0  0  0  0  0  0
   -2.2505   -0.5602   -0.1453 N   0  0  0  0  0  0
   -0.6052   -2.4157    0.1459 C   0  0  0  0  0  0
   -1.6331   -3.2825    0.0299 N   0  0  0  0  0  0
    0.5657   -2.7714    0.2916 O   0  0  0  0  0  0
   -1.5318   -4.7424    0.0894 C   0  0  0  0  0  0
   -1.1707   -5.3154    1.4863 C   0  0  0  0  0  0
   -1.1257   -6.8555    1.5319 C   0  0  0  0  0  0
   -2.3979   -7.4946    0.9526 C   0  0  0  0  0  0
   -2.6696   -6.9965   -0.4760 C   0  0  0  0  0  0
   -2.7440   -5.4587   -0.5541 C   0  0  0  0  0  0
   -4.4013    1.2984   -0.5155 H   0  0  0  0  0  0
    0.2044    3.1007    0.2217 H   0  0  0  0  0  0
   -1.6980    4.6040   -0.1060 H   0  0  0  0  0  0
   -3.9558    3.7337   -0.4684 H   0  0  0  0  0  0
   -3.0232   -1.1978   -0.2700 H   0  0  0  0  0  0
   -2.5702   -2.9099   -0.0014 H   0  0  0  0  0  0
   -0.6921   -5.0145   -0.5556 H   0  0  0  0  0  0
   -0.2105   -4.9235    1.8241 H   0  0  0  0  0  0
   -1.9184   -4.9804    2.2070 H   0  0  0  0  0  0
   -0.2582   -7.2070    0.9710 H   0  0  0  0  0  0
   -0.9769   -7.1910    2.5591 H   0  0  0  0  0  0
   -2.3023   -8.5811    0.9553 H   0  0  0  0  0  0
   -3.2505   -7.2609    1.5923 H   0  0  0  0  0  0
   -1.8806   -7.3541   -1.1394 H   0  0  0  0  0  0
   -3.5977   -7.4315   -0.8490 H   0  0  0  0  0  0
   -3.6529   -5.1435   -0.0389 H   0  0  0  0  0  0
   -2.8507   -5.1566   -1.5970 H   0  0  0  0  0  0
    1.2207    0.1331    0.4191 N   0  0  0  0  0  0
    2.1116    1.2766    0.5161 C   0  0  0  0  0  0
    3.5721    0.8611    0.7541 C   0  0  1  0  0  0
    4.3139    0.1439   -0.3831 C   0  0  0  0  0  0
    5.5717    0.9021    0.0772 C   0  0  2  0  0  0
    6.3574    0.2492    0.9368 F   0  0  0  0  0  0
    4.6412    1.9598    0.6977 C   0  0  0  0  0  0
    3.6144    0.2972    1.6901 H   0  0  0  0  0  0
    6.2074    1.2678   -0.7302 H   0  0  0  0  0  0
    1.7167   -0.7424    0.5131 H   0  0  0  0  0  0
    2.0425    1.8571   -0.4048 H   0  0  0  0  0  0
    1.7847    1.9138    1.3384 H   0  0  0  0  0  0
    4.3662   -0.9432   -0.3126 H   0  0  0  0  0  0
    4.0133    0.4488   -1.3878 H   0  0  0  0  0  0
    4.4315    2.7652   -0.0095 H   0  0  0  0  0  0
    4.9632    2.3670    1.6568 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 46  1  0  0  0
 37 47  1  0  0  0
 38 42  1  0  0  0
 38 39  1  0  0  0
 38 43  1  0  0  0
 39 40  1  0  0  0
 39 48  1  0  0  0
 39 49  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 44  1  0  0  0
 42 50  1  0  0  0
 42 51  1  0  0  0
M  END
> <s_m_entry_id>
7965

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34107.7384005467

> <r_psp_Prime_Solv_GB>
-5184.86326883479

> <r_psp_Prime_Coulomb>
-26465.2185691728

> <r_psp_Prime_vdW>
-4058.48948995987

> <r_psp_Prime_Covalent>
4424.71748304314

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.48682874936

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.145192885441

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.910342381226

> <r_psp_Prime_Bond_SGB>
49963.47693847

> <r_psp_Prime_Angle_Covalent>
2225.37294487617

> <r_psp_Prime_Angle_SGB>
-21648.6087655143

> <r_psp_Prime_Torsion_Covalent>
1732.43419578575

> <r_psp_Prime_NB14_LJ>
4239.36111298495

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25566.7015587645

> <r_psp_Prime_NB14_SGB>
-15619.005884505

> <r_psp_Prime_NBShort_LJ>
-7883.22934735302

> <r_psp_Prime_NBShort_Lipo>
-2177.48682874936

> <r_psp_Prime_NBShort_Elec>
-53049.3330431251

> <r_psp_Prime_NBShort_SGB>
18016.3700494842

> <r_psp_Prime_NBLong_LJ>
-414.6212555918

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.41291518782

> <r_psp_Prime_NBLong_SGB>
-1160.6064689057

> <r_psp_Prime_Self_SGB>
-34736.489137864

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
889

> <i_lp_mmshare_version>
53156

> <s_epik_input>
RltDQEhdKFtDSDJdMSlbQ0gyXVtDQEBIXTFbQ0gyXVtOSF1jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
44.304281

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,301189088-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1010

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.2239249084724

> <r_i_glide_ligand_efficiency>
-0.328956996338896

> <r_i_glide_ligand_efficiency_sa>
-0.961876091372103

> <r_i_glide_ligand_efficiency_ln>
-1.94931665445008

> <r_i_glide_gscore>
-8.2239249084724

> <r_i_glide_evdw>
-40.5076217651367

> <r_i_glide_ecoul>
-0.779942572116852

> <r_i_glide_energy>
-41.2875643372536

> <r_i_glide_einternal>
1.96367824077606

> <r_i_glide_emodel>
-60.0429956918033

> <i_i_glide_confnum>
152

> <i_i_glide_posenum>
73

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
301189088

> <s_rge_R1_s_m_title>
301189088

> <s_rge_R1_s_m_entry_id>
16766

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.425

> <s_rge_R1_s_m_smiles>
[*]NCC1CC(F)C1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
322

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
425

> <r_rge_R1_r_sd_MW>
103.138

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.02

> <i_rge_R1_i_sd_ChiralCenterCount>
2

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.3319

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NCC1CC(F)C1

> <i_rge_R1_i_sd_canvasUID>
370

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NCC1CC(F)C1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
fa90531a3cbfd49df49540c741282b59fa851ce962c7b48ea5cd484f

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-44.7232672228056

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.55242534826175

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.26134432624349

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0475878022596135

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.472877737885

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
30.3274946299971

> <r_psp_MMGBSA_dG_Bind_vdW>
-48.2392152905322

> <r_psp_Lig_Strain_Energy>
4.53066245432905

> <r_psp_Lig_Strain_Coulomb>
0.0761330988861175

> <r_psp_Lig_Strain_Covalent>
2.26154519435775

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.025403964135684

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.448394519334201

> <r_psp_Lig_Strain_vdW>
1.76999360588664

> <r_psp_Ligand_Energy>
32.2359074099046

> <r_psp_Ligand_Coulomb>
-2.7503298815489

> <r_psp_Ligand_Covalent>
32.0496128954872

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.48931867399232

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-8.63898310219686

> <r_psp_Ligand_vdW>
13.0649261721555

> <r_psp_Complex_Energy>
-34107.7384005467

> <r_psp_Complex_Coulomb>
-26465.2185691728

> <r_psp_Complex_Covalent>
4424.71748304314

> <r_psp_Complex_Hbond>
-550.145192885441

> <r_psp_Complex_Lipo>
-2177.48682874936

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5184.86326883479

> <r_psp_Complex_vdW>
-4058.48948995987

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.2539296770774

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.62855844718797

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0475878022593861

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.4474737737442

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
29.8791001106647

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-50.0092088964234

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.78893068891222

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.68339603336834

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.6007545799722

> <r_i_glide_lipo>
-4.75542713719766

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.2913652991917

> <r_i_glide_erotb>
0.965240001991327

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1534

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   343.443

> <r_qp_dipole>
     4.864

> <r_qp_SASA>
   671.058

> <r_qp_FOSA>
   401.833

> <r_qp_FISA>
    54.525

> <r_qp_PISA>
   173.161

> <r_qp_WPSA>
    41.539

> <r_qp_volume>
  1167.450

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0202681

> <r_qp_ACxDN^.5/SA>
   0.0052686

> <r_qp_glob>
   0.7990316

> <r_qp_QPpolrz>
    39.011

> <r_qp_QPlogPC16>
    10.865

> <r_qp_QPlogPoct>
    16.959

> <r_qp_QPlogPw>
     7.186

> <r_qp_QPlogPo/w>
     4.785

> <r_qp_QPlogS>
    -5.496

> <r_qp_CIQPlogS>
    -4.250

> <r_qp_QPlogHERG>
    -6.336

> <r_qp_QPPCaco>
   751.175

> <r_qp_QPlogBB>
     0.193

> <r_qp_QPPMDCK>
   678.377

> <r_qp_QPlogKp>
    -3.497

> <r_qp_IP(eV)>
     7.381

> <r_qp_EA(eV)>
     0.212

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.985

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
    41.539

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    60.105

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000349254878821473

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,301189088
                    3D
 Structure written by MMmdl.
 51 54  0  0  1  0            999 V2000
   -3.4300    1.6696   -0.0232 C   0  0  0  0  0  0
   -2.3313    0.8034   -0.0059 C   0  0  0  0  0  0
   -0.9814    1.2649   -0.0226 C   0  0  0  0  0  0
   -0.7644    2.6573   -0.0594 C   0  0  0  0  0  0
   -1.8564    3.5225   -0.0768 C   0  0  0  0  0  0
   -3.1590    3.0360   -0.0586 C   0  0  0  0  0  0
   -0.1349    0.0886    0.0075 C   0  0  0  0  0  0
   -0.9779   -1.0285    0.0305 C   0  0  0  0  0  0
   -2.2786   -0.5694    0.0292 N   0  0  0  0  0  0
   -0.6226   -2.4369    0.0835 C   0  0  0  0  0  0
   -1.6579   -3.2973   -0.0088 N   0  0  0  0  0  0
    0.5503   -2.7989    0.1922 O   0  0  0  0  0  0
   -1.5648   -4.7580    0.0404 C   0  0  0  0  0  0
   -1.1545   -5.3412    1.4196 C   0  0  0  0  0  0
   -1.1197   -6.8818    1.4559 C   0  0  0  0  0  0
   -2.4181   -7.5072    0.9222 C   0  0  0  0  0  0
   -2.7381   -7.0017   -0.4936 C   0  0  0  0  0  0
   -2.8044   -5.4631   -0.5621 C   0  0  0  0  0  0
   -4.4466    1.3053   -0.0095 H   0  0  0  0  0  0
    0.2303    3.0729   -0.0744 H   0  0  0  0  0  0
   -1.6890    4.5893   -0.1045 H   0  0  0  0  0  0
   -3.9817    3.7360   -0.0723 H   0  0  0  0  0  0
   -3.0660   -1.2005    0.0517 H   0  0  0  0  0  0
   -2.5930   -2.9188   -0.0240 H   0  0  0  0  0  0
   -0.7508   -5.0314   -0.6362 H   0  0  0  0  0  0
   -0.1792   -4.9582    1.7227 H   0  0  0  0  0  0
   -1.8719   -5.0048    2.1698 H   0  0  0  0  0  0
   -0.2764   -7.2372    0.8615 H   0  0  0  0  0  0
   -0.9355   -7.2235    2.4752 H   0  0  0  0  0  0
   -2.3338   -8.5947    0.9191 H   0  0  0  0  0  0
   -3.2442   -7.2660    1.5931 H   0  0  0  0  0  0
   -1.9763   -7.3618   -1.1868 H   0  0  0  0  0  0
   -3.6820   -7.4288   -0.8346 H   0  0  0  0  0  0
   -3.6921   -5.1450   -0.0128 H   0  0  0  0  0  0
   -2.9475   -5.1552   -1.5990 H   0  0  0  0  0  0
    1.2428    0.0969    0.0098 N   0  0  0  0  0  0
    2.1446    1.2360    0.0091 C   0  0  0  0  0  0
    3.6275    0.8109    0.0696 C   0  0  1  0  0  0
    4.5945    1.9940    0.2515 C   0  0  0  0  0  0
    4.6334    1.7172    1.7602 C   0  0  1  0  0  0
    3.8516    2.4960    2.5097 F   0  0  0  0  0  0
    4.0815    0.3181    1.4572 C   0  0  0  0  0  0
    3.8600    0.1438   -0.7624 H   0  0  0  0  0  0
    5.6300    1.7300    2.2026 H   0  0  0  0  0  0
    1.7420   -0.7818    0.0156 H   0  0  0  0  0  0
    1.9776    1.8118   -0.9017 H   0  0  0  0  0  0
    1.9021    1.8771    0.8573 H   0  0  0  0  0  0
    5.5535    1.8373   -0.2457 H   0  0  0  0  0  0
    4.2233    2.9661   -0.0764 H   0  0  0  0  0  0
    3.2947   -0.0676    2.1070 H   0  0  0  0  0  0
    4.8516   -0.4534    1.4022 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 46  1  0  0  0
 37 47  1  0  0  0
 38 42  1  0  0  0
 38 39  1  0  0  0
 38 43  1  0  0  0
 39 40  1  0  0  0
 39 48  1  0  0  0
 39 49  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 44  1  0  0  0
 42 50  1  0  0  0
 42 51  1  0  0  0
M  END
> <s_m_entry_id>
7947

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34110.710577336

> <r_psp_Prime_Solv_GB>
-5190.99959578505

> <r_psp_Prime_Coulomb>
-26464.7098156112

> <r_psp_Prime_vdW>
-4056.76426500998

> <r_psp_Prime_Covalent>
4426.96240083736

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.72498760123

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.221780178361

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.135750953322

> <r_psp_Prime_Bond_SGB>
49959.4175483963

> <r_psp_Prime_Angle_Covalent>
2223.91902578314

> <r_psp_Prime_Angle_SGB>
-21646.9376963764

> <r_psp_Prime_Torsion_Covalent>
1735.9076241009

> <r_psp_Prime_NB14_LJ>
4238.94714918922

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25568.1868570401

> <r_psp_Prime_NB14_SGB>
-15616.7841953281

> <r_psp_Prime_NBShort_LJ>
-7880.608193316

> <r_psp_Prime_NBShort_Lipo>
-2178.72498760123

> <r_psp_Prime_NBShort_Elec>
-53049.1273606693

> <r_psp_Prime_NBShort_SGB>
18013.2396201108

> <r_psp_Prime_NBLong_LJ>
-415.103220883204

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.23068801802

> <r_psp_Prime_NBLong_SGB>
-1166.76752679393

> <r_psp_Prime_Self_SGB>
-34733.1673457937

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
871

> <i_lp_mmshare_version>
53156

> <s_epik_input>
RltDQEBIXShbQ0gyXTEpW0NIMl1bQ0BASF0xW0NIMl1bTkhdYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
44.729516

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,301189088-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1009

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.19876362862057

> <r_i_glide_ligand_efficiency>
-0.327950545144823

> <r_i_glide_ligand_efficiency_sa>
-0.958933210231146

> <r_i_glide_ligand_efficiency_ln>
-1.94335267710248

> <r_i_glide_gscore>
-8.19876362862057

> <r_i_glide_evdw>
-38.4800910949707

> <r_i_glide_ecoul>
0.98927104473114

> <r_i_glide_energy>
-37.4908200502396

> <r_i_glide_einternal>
1.55825984477997

> <r_i_glide_emodel>
-47.6720378669381

> <i_i_glide_confnum>
247

> <i_i_glide_posenum>
306

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
301189088

> <s_rge_R1_s_m_title>
301189088

> <s_rge_R1_s_m_entry_id>
16766

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.425

> <s_rge_R1_s_m_smiles>
[*]NCC1CC(F)C1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
322

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
425

> <r_rge_R1_r_sd_MW>
103.138

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.02

> <i_rge_R1_i_sd_ChiralCenterCount>
2

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.3319

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NCC1CC(F)C1

> <i_rge_R1_i_sd_canvasUID>
370

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NCC1CC(F)C1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
6d8c25fb18bca7ce54c4768281b7dea526612b760641463438e3e4dc

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-45.0289987295619

> <r_psp_MMGBSA_dG_Bind_Coulomb>
3.12504053261364

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.38403873718744

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.124175095180021

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.9970120802377

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
20.4542608645461

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.8711516884059

> <r_psp_Lig_Strain_Energy>
5.54179118550537

> <r_psp_Lig_Strain_Coulomb>
-0.474260893475204

> <r_psp_Lig_Strain_Covalent>
3.38423960530345

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0854201750708392

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.0484069443068194

> <r_psp_Lig_Strain_vdW>
2.49798535429947

> <r_psp_Ligand_Energy>
29.5694621273371

> <r_psp_Ligand_Coulomb>
-8.91904220082225

> <r_psp_Ligand_Covalent>
33.1718362787639

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.20334318351309

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-4.90207628700406

> <r_psp_Ligand_vdW>
12.4220875199125

> <r_psp_Complex_Energy>
-34110.710577336

> <r_psp_Complex_Coulomb>
-26464.7098156112

> <r_psp_Complex_Covalent>
4426.96240083736

> <r_psp_Complex_Hbond>
-550.221780178361

> <r_psp_Complex_Lipo>
-2178.72498760123

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.99959578505

> <r_psp_Complex_vdW>
-4056.76426500998

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.5707899150148

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
3.59930142604935

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868114916375

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.124175095179794

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.0824322553035

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
20.4058539202415

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.36913704271

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.80115994918247

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.70173992377371

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.6732221091074

> <r_i_glide_lipo>
-5.24402754904504

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.14436218352799

> <r_i_glide_erotb>
0.965240001991327

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1589

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   343.443

> <r_qp_dipole>
     3.288

> <r_qp_SASA>
   672.753

> <r_qp_FOSA>
   405.515

> <r_qp_FISA>
    57.760

> <r_qp_PISA>
   172.315

> <r_qp_WPSA>
    37.164

> <r_qp_volume>
  1165.633

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0092748

> <r_qp_ACxDN^.5/SA>
   0.0052553

> <r_qp_glob>
   0.7961905

> <r_qp_QPpolrz>
    38.930

> <r_qp_QPlogPC16>
    10.896

> <r_qp_QPlogPoct>
    16.761

> <r_qp_QPlogPw>
     7.205

> <r_qp_QPlogPo/w>
     4.732

> <r_qp_QPlogS>
    -5.507

> <r_qp_CIQPlogS>
    -4.250

> <r_qp_QPlogHERG>
    -6.378

> <r_qp_QPPCaco>
   699.948

> <r_qp_QPlogBB>
     0.144

> <r_qp_QPPMDCK>
   594.771

> <r_qp_QPlogKp>
    -3.560

> <r_qp_IP(eV)>
     7.327

> <r_qp_EA(eV)>
     0.156

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.979

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
    37.164

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    59.997

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000294314177294084

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,301200613
                    3D
 Structure written by MMmdl.
 54 57  0  0  1  0            999 V2000
   -3.5205    1.7130   -0.4666 C   0  0  0  0  0  0
   -2.4185    0.8583   -0.3535 C   0  0  0  0  0  0
   -1.0750    1.3302   -0.2403 C   0  0  0  0  0  0
   -0.8772    2.7265   -0.2420 C   0  0  0  0  0  0
   -1.9718    3.5810   -0.3542 C   0  0  0  0  0  0
   -3.2641    3.0819   -0.4651 C   0  0  0  0  0  0
   -0.2249    0.1555   -0.1446 C   0  0  0  0  0  0
   -1.0647   -0.9639   -0.2069 C   0  0  0  0  0  0
   -2.3614   -0.5129   -0.3218 N   0  0  0  0  0  0
   -0.7120   -2.3725   -0.1265 C   0  0  0  0  0  0
   -1.7221   -3.2362   -0.3597 N   0  0  0  0  0  0
    0.4406   -2.7315    0.1225 O   0  0  0  0  0  0
   -1.6241   -4.6974   -0.3254 C   0  0  0  0  0  0
   -1.3932   -5.3063    1.0838 C   0  0  0  0  0  0
   -1.3414   -6.8468    1.0899 C   0  0  0  0  0  0
   -2.5512   -7.4738    0.3786 C   0  0  0  0  0  0
   -2.6939   -6.9373   -1.0550 C   0  0  0  0  0  0
   -2.7679   -5.3980   -1.0985 C   0  0  0  0  0  0
   -4.5300    1.3376   -0.5505 H   0  0  0  0  0  0
    0.1029    3.1610   -0.1509 H   0  0  0  0  0  0
   -1.8154    4.6500   -0.3525 H   0  0  0  0  0  0
   -4.0901    3.7731   -0.5496 H   0  0  0  0  0  0
   -3.1441   -1.1486   -0.3729 H   0  0  0  0  0  0
   -2.6513   -2.8640   -0.4865 H   0  0  0  0  0  0
   -0.7256   -4.9521   -0.8938 H   0  0  0  0  0  0
   -0.4721   -4.9198    1.5220 H   0  0  0  0  0  0
   -2.2081   -4.9946    1.7392 H   0  0  0  0  0  0
   -0.4239   -7.1778    0.6007 H   0  0  0  0  0  0
   -1.2837   -7.2114    2.1162 H   0  0  0  0  0  0
   -2.4504   -8.5596    0.3611 H   0  0  0  0  0  0
   -3.4601   -7.2596    0.9431 H   0  0  0  0  0  0
   -1.8459   -7.2746   -1.6532 H   0  0  0  0  0  0
   -3.5824   -7.3630   -1.5230 H   0  0  0  0  0  0
   -3.7226   -5.0986   -0.6632 H   0  0  0  0  0  0
   -2.7768   -5.0682   -2.1385 H   0  0  0  0  0  0
    2.1788    0.8562    2.7860 C   0  0  0  0  0  0
    1.9910    1.8348    1.6127 C   0  0  0  0  0  0
    2.1377    1.1907    0.2070 C   0  0  0  0  0  0
    1.1508    0.1326   -0.0180 N   0  0  0  0  0  0
    3.5901    0.7404   -0.0821 C   0  0  0  0  0  0
    3.5141    1.3765   -1.4665 N   0  3  0  0  0  0
    2.3253    2.1890   -0.9613 C   0  0  0  0  0  0
    2.0846    1.3735    3.7411 H   0  0  0  0  0  0
    3.1625    0.3869    2.7618 H   0  0  0  0  0  0
    1.4297    0.0639    2.7692 H   0  0  0  0  0  0
    1.0133    2.3030    1.7164 H   0  0  0  0  0  0
    2.7116    2.6465    1.7233 H   0  0  0  0  0  0
    1.5700   -0.7717    0.1500 H   0  0  0  0  0  0
    4.3909    1.2396    0.4679 H   0  0  0  0  0  0
    3.7691   -0.3301   -0.1968 H   0  0  0  0  0  0
    1.5636    2.1969   -1.7424 H   0  0  0  0  0  0
    2.6857    3.1898   -0.7149 H   0  0  0  0  0  0
    4.3214    1.9326   -1.7106 H   0  0  0  0  0  0
    3.2510    0.7127   -2.1815 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 46  1  0  0  0
 37 47  1  0  0  0
 38 42  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 39 48  1  0  0  0
 40 41  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
 41 42  1  0  0  0
 41 53  1  0  0  0
 41 54  1  0  0  0
 42 51  1  0  0  0
 42 52  1  0  0  0
M  CHG  1  41   1
M  END
> <s_m_entry_id>
7722

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34099.2905884555

> <r_psp_Prime_Solv_GB>
-5245.75015186978

> <r_psp_Prime_Coulomb>
-26414.3913825045

> <r_psp_Prime_vdW>
-4047.73883619253

> <r_psp_Prime_Covalent>
4435.28102175008

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.93612308817

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.502582563034

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.422307800472

> <r_psp_Prime_Bond_SGB>
49967.4774192318

> <r_psp_Prime_Angle_Covalent>
2232.25299832345

> <r_psp_Prime_Angle_SGB>
-21648.8465553675

> <r_psp_Prime_Torsion_Covalent>
1735.60571562615

> <r_psp_Prime_NB14_LJ>
4241.64835560506

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25576.0615931493

> <r_psp_Prime_NB14_SGB>
-15624.910992921

> <r_psp_Prime_NBShort_LJ>
-7874.81031121711

> <r_psp_Prime_NBShort_Lipo>
-2179.93612308817

> <r_psp_Prime_NBShort_Elec>
-53040.7587031356

> <r_psp_Prime_NBShort_SGB>
18001.0755726333

> <r_psp_Prime_NBLong_LJ>
-414.576880580474

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1050.30572748183

> <r_psp_Prime_NBLong_SGB>
-1200.50019098338

> <r_psp_Prime_Self_SGB>
-34740.0454044629

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
646

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtOSF1DMyhbQ0gyXVtDSDNdKVtDSDJdW05IXVtDSDJdMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0001

> <r_epik_Ionization_Penalty_Charging>
  0.0001

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
8.42133711413177e-005

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
53.842746

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,301200613-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1012

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-7.44855925442859

> <r_i_glide_ligand_efficiency>
-0.297942370177144

> <r_i_glide_ligand_efficiency_sa>
-0.871188774428403

> <r_i_glide_ligand_efficiency_ln>
-1.76553175860806

> <r_i_glide_gscore>
-7.44855925442859

> <r_i_glide_evdw>
-27.8446979522705

> <r_i_glide_ecoul>
-2.0499210357666

> <r_i_glide_energy>
-29.8946189880371

> <r_i_glide_einternal>
6.10708904266357

> <r_i_glide_emodel>
-38.4210624865657

> <i_i_glide_confnum>
69

> <i_i_glide_posenum>
208

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
301200613

> <s_rge_R1_s_m_title>
301200613

> <s_rge_R1_s_m_entry_id>
16768

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.426

> <s_rge_R1_s_m_smiles>
[*]NC1(CC)CNC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
323

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
426

> <r_rge_R1_r_sd_MW>
100.1622

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
38.05

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.4688

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CCC1(N)CNC1

> <i_rge_R1_i_sd_canvasUID>
371

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CCC1(N)CNC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
5ac2a6db0cba09ca904695bec4361248501f7f404b78a35a8f1b8ceb

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-43.8611325368111

> <r_psp_MMGBSA_dG_Bind_Coulomb>
35.5848110298466

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.14911131967256

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.404977479853301

> <r_psp_MMGBSA_dG_Bind_Lipo>
-27.1566338428365

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-19.0726843584343

> <r_psp_MMGBSA_dG_Bind_vdW>
-36.9607592051016

> <r_psp_Lig_Strain_Energy>
8.31745697968731

> <r_psp_Lig_Strain_Coulomb>
-0.399494580283491

> <r_psp_Lig_Strain_Covalent>
4.14931218778766

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.132798387640123

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.636664293101532

> <r_psp_Lig_Strain_vdW>
3.79817669144143

> <r_psp_Ligand_Energy>
39.8215848151273

> <r_psp_Ligand_Coulomb>
8.9396204086699

> <r_psp_Ligand_Covalent>
40.7253846089939

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.25485690785029

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-20.1256871487517

> <r_psp_Ligand_vdW>
12.5371238540655

> <r_psp_Complex_Energy>
-34099.2905884555

> <r_psp_Complex_Coulomb>
-26414.3913825045

> <r_psp_Complex_Covalent>
4435.28102175008

> <r_psp_Complex_Hbond>
-550.502582563034

> <r_psp_Complex_Lipo>
-2179.93612308817

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5245.75015186978

> <r_psp_Complex_vdW>
-4047.73883619253

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-52.178589516443

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
35.9843056100908

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.00020086811400688

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.404977479853073

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-27.2894322304719

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-19.7093486515332

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-40.7589358965474

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.75444530147244

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.63166795220866

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.3964028232998

> <r_i_glide_lipo>
-4.7107771730441

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.85066741474109

> <r_i_glide_erotb>
0.812608386335117

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2289

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   340.467

> <r_qp_dipole>
     5.628

> <r_qp_SASA>
   654.747

> <r_qp_FOSA>
   416.444

> <r_qp_FISA>
    89.284

> <r_qp_PISA>
   149.018

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1160.825

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0272830

> <r_qp_ACxDN^.5/SA>
   0.0066134

> <r_qp_glob>
   0.8158359

> <r_qp_QPpolrz>
    38.515

> <r_qp_QPlogPC16>
    11.359

> <r_qp_QPlogPoct>
    18.330

> <r_qp_QPlogPw>
     8.669

> <r_qp_QPlogPo/w>
     4.074

> <r_qp_QPlogS>
    -4.738

> <r_qp_CIQPlogS>
    -4.105

> <r_qp_QPlogHERG>
    -5.949

> <r_qp_QPPCaco>
   351.655

> <r_qp_QPlogBB>
    -0.234

> <r_qp_QPPMDCK>
   176.863

> <r_qp_QPlogKp>
    -4.223

> <r_qp_IP(eV)>
     7.527

> <r_qp_EA(eV)>
     0.289

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.839

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    96.371

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    75.218

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000372416771686021

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,301201546
                    3D
 Structure written by MMmdl.
 53 56  0  0  1  0            999 V2000
   -3.3788    1.6210   -0.1405 C   0  0  0  0  0  0
   -2.3079    0.7220   -0.0842 C   0  0  0  0  0  0
   -0.9498    1.1438   -0.0490 C   0  0  0  0  0  0
   -0.6829    2.5242   -0.0916 C   0  0  0  0  0  0
   -1.7450    3.4246   -0.1491 C   0  0  0  0  0  0
   -3.0633    2.9790   -0.1701 C   0  0  0  0  0  0
   -0.1204   -0.0360    0.0236 C   0  0  0  0  0  0
   -0.9935   -1.1362   -0.0154 C   0  0  0  0  0  0
   -2.2845   -0.6499   -0.0634 N   0  0  0  0  0  0
   -0.6820   -2.5563   -0.0314 C   0  0  0  0  0  0
   -1.7482   -3.3831   -0.0016 N   0  0  0  0  0  0
    0.4798   -2.9616   -0.0774 O   0  0  0  0  0  0
   -1.6958   -4.8470    0.0059 C   0  0  0  0  0  0
   -1.1651   -5.4742    1.3227 C   0  0  0  0  0  0
   -1.1675   -7.0158    1.3185 C   0  0  0  0  0  0
   -2.5277   -7.5987    0.9016 C   0  0  0  0  0  0
   -2.9794   -7.0430   -0.4584 C   0  0  0  0  0  0
   -3.0122   -5.5020   -0.4782 C   0  0  0  0  0  0
   -4.4062    1.2883   -0.1670 H   0  0  0  0  0  0
    0.3325    2.8920   -0.0823 H   0  0  0  0  0  0
   -1.5427    4.4854   -0.1800 H   0  0  0  0  0  0
   -3.8622    3.7047   -0.2165 H   0  0  0  0  0  0
   -3.0843   -1.2650   -0.0965 H   0  0  0  0  0  0
   -2.6653   -2.9787    0.1137 H   0  0  0  0  0  0
   -0.9656   -5.1279   -0.7577 H   0  0  0  0  0  0
   -0.1543   -5.1224    1.5335 H   0  0  0  0  0  0
   -1.7934   -5.1394    2.1497 H   0  0  0  0  0  0
   -0.3968   -7.3747    0.6345 H   0  0  0  0  0  0
   -0.8921   -7.3891    2.3057 H   0  0  0  0  0  0
   -2.4667   -8.6867    0.8558 H   0  0  0  0  0  0
   -3.2764   -7.3661    1.6607 H   0  0  0  0  0  0
   -2.3030   -7.3997   -1.2368 H   0  0  0  0  0  0
   -3.9643   -7.4374   -0.7115 H   0  0  0  0  0  0
   -3.8283   -5.1772    0.1695 H   0  0  0  0  0  0
   -3.2541   -5.1611   -1.4861 H   0  0  0  0  0  0
    4.1223    1.1579    0.7810 O   0  0  0  0  0  0
    3.6039   -0.0034    1.4000 C   0  0  0  0  0  0
    2.0586    0.0530    1.5140 C   0  0  0  0  0  0
    1.4072   -0.0131    0.0896 C   0  0  0  0  0  0
    1.5590    1.1793    2.4507 C   0  0  0  0  0  0
    0.6470    0.1793    3.1565 N   0  3  0  0  0  0
    1.5051   -0.9374    2.5670 C   0  0  0  0  0  0
    5.0751    1.0660    0.7018 H   0  0  0  0  0  0
    3.9188   -0.8808    0.8333 H   0  0  0  0  0  0
    4.0685   -0.0896    2.3834 H   0  0  0  0  0  0
    1.8129   -0.8781   -0.4337 H   0  0  0  0  0  0
    1.7663    0.8324   -0.4986 H   0  0  0  0  0  0
    2.2634    1.5633    3.1917 H   0  0  0  0  0  0
    0.9488    1.9689    2.0167 H   0  0  0  0  0  0
    0.8503   -1.7359    2.2248 H   0  0  0  0  0  0
    2.1882   -1.2743    3.3497 H   0  0  0  0  0  0
    0.6759    0.2343    4.1647 H   0  0  0  0  0  0
   -0.2908    0.1828    2.7801 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 37 38  1  0  0  0
 37 44  1  0  0  0
 37 45  1  0  0  0
 38 42  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 39 46  1  0  0  0
 39 47  1  0  0  0
 40 41  1  0  0  0
 40 48  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 41 52  1  0  0  0
 41 53  1  0  0  0
 42 50  1  0  0  0
 42 51  1  0  0  0
M  CHG  1  41   1
M  END
> <s_m_entry_id>
7420

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34104.8713973979

> <r_psp_Prime_Solv_GB>
-5252.0039190366

> <r_psp_Prime_Coulomb>
-26397.9009945349

> <r_psp_Prime_vdW>
-4056.01522393209

> <r_psp_Prime_Covalent>
4426.02057138627

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.56765115082

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.151646142203

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.760724985521

> <r_psp_Prime_Bond_SGB>
49978.9192346759

> <r_psp_Prime_Angle_Covalent>
2227.38546678478

> <r_psp_Prime_Angle_SGB>
-21648.2809502549

> <r_psp_Prime_Torsion_Covalent>
1730.87437961597

> <r_psp_Prime_NB14_LJ>
4239.7118335941

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25599.8086380535

> <r_psp_Prime_NB14_SGB>
-15634.0454006311

> <r_psp_Prime_NBShort_LJ>
-7880.90990460491

> <r_psp_Prime_NBShort_Lipo>
-2178.56765115082

> <r_psp_Prime_NBShort_Elec>
-53054.4187298855

> <r_psp_Prime_NBShort_SGB>
18012.6569520441

> <r_psp_Prime_NBLong_LJ>
-414.817152921284

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1056.70909729711

> <r_psp_Prime_NBLong_SGB>
-1211.50558890922

> <r_psp_Prime_Self_SGB>
-34749.7481659614

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
344

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdQzMoW0NIMl1bT0hdKVtDSDJdW05IXVtDSDJdMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0005

> <r_epik_Ionization_Penalty_Charging>
  0.0005

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.000506590029760612

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
49.699685

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,301201546-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1015

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-8.28676861341143

> <r_i_glide_ligand_efficiency>
-0.331470744536457

> <r_i_glide_ligand_efficiency_sa>
-0.969226335683286

> <r_i_glide_ligand_efficiency_ln>
-1.96421249579449

> <r_i_glide_gscore>
-8.28676861341143

> <r_i_glide_evdw>
-36.923698425293

> <r_i_glide_ecoul>
-0.739717602729797

> <r_i_glide_energy>
-37.6634160280228

> <r_i_glide_einternal>
5.41445112228394

> <r_i_glide_emodel>
-52.2025233992695

> <i_i_glide_confnum>
184

> <i_i_glide_posenum>
218

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
301201546

> <s_rge_R1_s_m_title>
301201546

> <s_rge_R1_s_m_entry_id>
16771

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.427

> <s_rge_R1_s_m_smiles>
[*]CC1(CO)CNC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
324

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
427

> <r_rge_R1_r_sd_MW>
101.1469

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
32.26

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.5737

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCC1(C)CNC1

> <i_rge_R1_i_sd_canvasUID>
372

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCC1(C)CNC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
ddb12a0ab1cff2c9783d2a260d8c79b6823e81f459879d1716c7eee7

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-44.5639162340085

> <r_psp_MMGBSA_dG_Bind_Coulomb>
49.6181450918157

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.13382890073535

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0540410590217562

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.0009434466433

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-24.5580544084605

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.7028513123432

> <r_psp_Lig_Strain_Energy>
10.8213781096929

> <r_psp_Lig_Strain_Coulomb>
10.5653827366348

> <r_psp_Lig_Strain_Covalent>
2.13402976884891

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0786052888707063

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-2.79649426366819

> <r_psp_Lig_Strain_vdW>
0.839854579006676

> <r_psp_Ligand_Energy>
34.9435595698874

> <r_psp_Ligand_Coulomb>
11.3966743162708

> <r_psp_Ligand_Covalent>
33.4802166641227

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.04207536669629

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-20.8940842655501

> <r_psp_Ligand_vdW>
13.0028282217402

> <r_psp_Complex_Energy>
-34104.8713973979

> <r_psp_Complex_Coulomb>
-26397.9009945349

> <r_psp_Complex_Covalent>
4426.02057138627

> <r_psp_Complex_Hbond>
-550.151646142203

> <r_psp_Complex_Lipo>
-2178.56765115082

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5252.0039190366

> <r_psp_Complex_vdW>
-4056.01522393209

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-55.3852943436505

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
39.0527623551425

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0540410590215288

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.079548735509

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-21.7615601447906

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.5427058913547

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.78255664936034

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.67383497404051

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.5629836202635

> <r_i_glide_lipo>
-5.22303202821959

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.07675593684831

> <r_i_glide_erotb>
0.970161913330597

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1421

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   341.452

> <r_qp_dipole>
     5.652

> <r_qp_SASA>
   634.447

> <r_qp_FOSA>
   351.762

> <r_qp_FISA>
   121.694

> <r_qp_PISA>
   160.992

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1133.373

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0281850

> <r_qp_ACxDN^.5/SA>
   0.0132399

> <r_qp_glob>
   0.8286128

> <r_qp_QPpolrz>
    36.888

> <r_qp_QPlogPC16>
    11.640

> <r_qp_QPlogPoct>
    20.333

> <r_qp_QPlogPw>
    11.841

> <r_qp_QPlogPo/w>
     3.378

> <r_qp_QPlogS>
    -4.781

> <r_qp_CIQPlogS>
    -4.471

> <r_qp_QPlogHERG>
    -5.073

> <r_qp_QPPCaco>
   694.832

> <r_qp_QPlogBB>
    -0.980

> <r_qp_QPPMDCK>
   333.765

> <r_qp_QPlogKp>
    -2.619

> <r_qp_IP(eV)>
     8.465

> <r_qp_EA(eV)>
     0.526

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.365

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    83.763

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0135860607918489

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,301221422
                    3D
 Structure written by MMmdl.
 56 58  0  0  1  0            999 V2000
    6.7672    2.2382    0.4124 C   0  0  0  0  0  0
    5.6256    2.0826   -0.3816 C   0  0  0  0  0  0
    4.4348    1.4480    0.0853 C   0  0  0  0  0  0
    4.4331    0.9598    1.4087 C   0  0  0  0  0  0
    5.5685    1.1123    2.2015 C   0  0  0  0  0  0
    6.7086    1.7392    1.7117 C   0  0  0  0  0  0
    3.4824    1.4876   -1.0098 C   0  0  0  0  0  0
    4.1211    2.1094   -2.0891 C   0  0  0  0  0  0
    5.3875    2.4668   -1.6787 N   0  0  0  0  0  0
    3.5918    2.4150   -3.4073 C   0  0  0  0  0  0
    4.5051    2.8201   -4.3138 N   0  0  0  0  0  0
    2.3936    2.2849   -3.6641 O   0  0  0  0  0  0
    4.2276    3.1880   -5.7040 C   0  0  0  0  0  0
    3.4235    4.5034   -5.8869 C   0  0  0  0  0  0
    3.1927    4.8872   -7.3621 C   0  0  0  0  0  0
    4.4962    4.8841   -8.1769 C   0  0  0  0  0  0
    5.2146    3.5291   -8.0707 C   0  0  0  0  0  0
    5.4829    3.1237   -6.6077 C   0  0  0  0  0  0
    7.6594    2.7224    0.0434 H   0  0  0  0  0  0
    3.5758    0.4627    1.8302 H   0  0  0  0  0  0
    5.5635    0.7369    3.2145 H   0  0  0  0  0  0
    7.5704    1.8406    2.3552 H   0  0  0  0  0  0
    6.0288    2.9505   -2.2900 H   0  0  0  0  0  0
    5.4530    2.9687   -4.0021 H   0  0  0  0  0  0
    3.5781    2.4023   -6.0992 H   0  0  0  0  0  0
    2.4579    4.4348   -5.3842 H   0  0  0  0  0  0
    3.9698    5.3185   -5.4092 H   0  0  0  0  0  0
    2.4864    4.1861   -7.8096 H   0  0  0  0  0  0
    2.7209    5.8689   -7.4203 H   0  0  0  0  0  0
    4.2819    5.1105   -9.2221 H   0  0  0  0  0  0
    5.1544    5.6780   -7.8207 H   0  0  0  0  0  0
    4.6082    2.7606   -8.5527 H   0  0  0  0  0  0
    6.1544    3.5631   -8.6233 H   0  0  0  0  0  0
    6.2399    3.8008   -6.2082 H   0  0  0  0  0  0
    5.9122    2.1206   -6.5857 H   0  0  0  0  0  0
   -0.4799    2.3237    1.2898 C   0  0  0  0  0  0
   -0.6856    1.6592   -0.0860 C   0  0  0  0  0  0
   -2.1822    1.5960   -0.4422 C   0  0  0  0  0  0
   -0.0345    0.2542   -0.1810 C   0  0  0  0  0  0
    1.5001    0.2026    0.0186 C   0  0  1  0  0  0
    2.0011   -1.2543    0.0231 C   0  0  0  0  0  0
    2.1909    1.0024   -0.9845 N   0  0  0  0  0  0
    1.7001    0.6453    0.9910 H   0  0  0  0  0  0
   -0.8830    1.7078    2.0946 H   0  0  0  0  0  0
   -0.9748    3.2945    1.3369 H   0  0  0  0  0  0
    0.5752    2.4989    1.4999 H   0  0  0  0  0  0
   -0.2137    2.3023   -0.8306 H   0  0  0  0  0  0
   -2.7337    0.9679    0.2588 H   0  0  0  0  0  0
   -2.3345    1.1883   -1.4422 H   0  0  0  0  0  0
   -2.6355    2.5878   -0.4254 H   0  0  0  0  0  0
   -0.5095   -0.4012    0.5510 H   0  0  0  0  0  0
   -0.2741   -0.1819   -1.1530 H   0  0  0  0  0  0
    1.5247   -1.8317    0.8160 H   0  0  0  0  0  0
    3.0775   -1.3109    0.1861 H   0  0  0  0  0  0
    1.7887   -1.7523   -0.9240 H   0  0  0  0  0  0
    1.6457    1.0654   -1.8330 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 46  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 47  1  0  0  0
 38 48  1  0  0  0
 38 49  1  0  0  0
 38 50  1  0  0  0
 39 40  1  0  0  0
 39 51  1  0  0  0
 39 52  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 41 53  1  0  0  0
 41 54  1  0  0  0
 41 55  1  0  0  0
 42 56  1  0  0  0
M  END
> <s_m_entry_id>
8026

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34121.9033691068

> <r_psp_Prime_Solv_GB>
-5186.44668419666

> <r_psp_Prime_Coulomb>
-26477.3736833999

> <r_psp_Prime_vdW>
-4054.33279810579

> <r_psp_Prime_Covalent>
4421.799119945

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.19615141456

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.100637947385

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.438637361566

> <r_psp_Prime_Bond_SGB>
49966.5735257692

> <r_psp_Prime_Angle_Covalent>
2225.2023473475

> <r_psp_Prime_Angle_SGB>
-21652.0252275689

> <r_psp_Prime_Torsion_Covalent>
1729.15813523594

> <r_psp_Prime_NB14_LJ>
4242.67313317204

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25538.5449225598

> <r_psp_Prime_NB14_SGB>
-15615.4065488069

> <r_psp_Prime_NBShort_LJ>
-7881.78491044586

> <r_psp_Prime_NBShort_Lipo>
-2179.19615141456

> <r_psp_Prime_NBShort_Elec>
-53035.1604075203

> <r_psp_Prime_NBShort_SGB>
18012.280882848

> <r_psp_Prime_NBLong_LJ>
-415.221020831975

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.24180156053

> <r_psp_Prime_NBLong_SGB>
-1159.60541374451

> <r_psp_Prime_Self_SGB>
-34738.2639026937

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
950

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtOSF1bQ0BIXShbQ0gzXSlbQ0gyXVtDSF0oW0NIM10pW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
36.216101

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,301221422-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2054

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-6.76297890448376

> <r_i_glide_ligand_efficiency>
-0.27051915617935

> <r_i_glide_ligand_efficiency_sa>
-0.791002810346084

> <r_i_glide_ligand_efficiency_ln>
-1.60302867048594

> <r_i_glide_gscore>
-6.76297890448376

> <r_i_glide_evdw>
-27.2017211914062

> <r_i_glide_ecoul>
-0.931554317474365

> <r_i_glide_energy>
-28.1332755088806

> <r_i_glide_einternal>
6.86436033248901

> <r_i_glide_emodel>
-30.5787903477981

> <i_i_glide_confnum>
106

> <i_i_glide_posenum>
362

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
301221422

> <s_rge_R1_s_m_title>
301221422

> <s_rge_R1_s_m_entry_id>
17682

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.864

> <s_rge_R1_s_m_smiles>
[*]NC(C)CC(C)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
713

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
864

> <r_rge_R1_r_sd_MW>
101.19

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.02

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.3104

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(C)CC(C)N

> <i_rge_R1_i_sd_canvasUID>
805

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(C)CC(C)N

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
f43256eee78fe630dc429ab54702fbfc8e16836ce0627393749be825

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-41.1968547586657

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.79283291797037

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.4470171171024

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00303286420432869

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.3117425019605

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
27.2455592544084

> <r_psp_MMGBSA_dG_Bind_vdW>
-44.7818228459446

> <r_psp_Lig_Strain_Energy>
10.4847015823365

> <r_psp_Lig_Strain_Coulomb>
0.697922133197164

> <r_psp_Lig_Strain_Covalent>
6.44721798521417

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0365837944373393

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.135351411779894

> <r_psp_Lig_Strain_vdW>
3.51149667014235

> <r_psp_Ligand_Energy>
14.5445263856259

> <r_psp_Ligand_Coulomb>
-14.6650365389108

> <r_psp_Ligand_Covalent>
24.9455770064901

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.35977657511578

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-7.14046308847919

> <r_psp_Ligand_vdW>
13.7642255816416

> <r_psp_Complex_Energy>
-34121.9033691068

> <r_psp_Complex_Coulomb>
-26477.3736833999

> <r_psp_Complex_Covalent>
4421.799119945

> <r_psp_Complex_Hbond>
-550.100637947385

> <r_psp_Complex_Lipo>
-2179.19615141456

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5186.44668419666

> <r_psp_Complex_vdW>
-4054.33279810579

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-51.6815563409546

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.49075505120709

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00303286420410132

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.2751587075181

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
27.3809106661902

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.2933195160913

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.64787419034663

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.47181128551994

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.7648891479172

> <r_i_glide_lipo>
-4.30314713897309

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.93504194745949

> <r_i_glide_erotb>
0.975029389140293

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2414

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   341.495

> <r_qp_dipole>
     3.771

> <r_qp_SASA>
   691.064

> <r_qp_FOSA>
   484.971

> <r_qp_FISA>
    51.292

> <r_qp_PISA>
   154.801

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1228.689

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0115739

> <r_qp_ACxDN^.5/SA>
   0.0051161

> <r_qp_glob>
   0.8028013

> <r_qp_QPpolrz>
    40.644

> <r_qp_QPlogPC16>
    11.566

> <r_qp_QPlogPoct>
    17.159

> <r_qp_QPlogPw>
     6.852

> <r_qp_QPlogPo/w>
     5.020

> <r_qp_QPlogS>
    -5.516

> <r_qp_CIQPlogS>
    -4.470

> <r_qp_QPlogHERG>
    -6.187

> <r_qp_QPPCaco>
   806.113

> <r_qp_QPlogBB>
     0.070

> <r_qp_QPPMDCK>
   433.566

> <r_qp_QPlogKp>
    -3.406

> <r_qp_IP(eV)>
     7.350

> <r_qp_EA(eV)>
     0.165

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     1.114

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    95.399

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    58.360

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
1

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000408866119001636

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,301221422
                    3D
 Structure written by MMmdl.
 57 59  0  0  1  0            999 V2000
    7.0001   -1.6968    1.7079 C   0  0  0  0  0  0
    5.9073   -1.5959    0.8399 C   0  0  0  0  0  0
    4.5612   -1.5585    1.3013 C   0  0  0  0  0  0
    4.3288   -1.6311    2.6860 C   0  0  0  0  0  0
    5.4139   -1.7359    3.5543 C   0  0  0  0  0  0
    6.7194   -1.7669    3.0722 C   0  0  0  0  0  0
    3.7034   -1.4422    0.1483 C   0  0  0  0  0  0
    4.5427   -1.4443   -0.9734 C   0  0  0  0  0  0
    5.8475   -1.5125   -0.5300 N   0  0  0  0  0  0
    4.1860   -1.3075   -2.3721 C   0  0  0  0  0  0
    5.1407   -1.6914   -3.2439 N   0  0  0  0  0  0
    3.0788   -0.8908   -2.7160 O   0  0  0  0  0  0
    5.0334   -1.6576   -4.7040 C   0  0  0  0  0  0
    5.0058   -0.2368   -5.3287 C   0  0  0  0  0  0
    4.9444   -0.2403   -6.8691 C   0  0  0  0  0  0
    6.0266   -1.1338   -7.4968 C   0  0  0  0  0  0
    5.9592   -2.5654   -6.9412 C   0  0  0  0  0  0
    6.0444   -2.5983   -5.4029 C   0  0  0  0  0  0
    8.0182   -1.7229    1.3478 H   0  0  0  0  0  0
    3.3236   -1.6099    3.0801 H   0  0  0  0  0  0
    5.2402   -1.7955    4.6189 H   0  0  0  0  0  0
    7.5366   -1.8497    3.7741 H   0  0  0  0  0  0
    6.6293   -1.5026   -1.1690 H   0  0  0  0  0  0
    6.0420   -1.9603   -2.8788 H   0  0  0  0  0  0
    4.0588   -2.0906   -4.9440 H   0  0  0  0  0  0
    4.1614    0.3352   -4.9419 H   0  0  0  0  0  0
    5.9101    0.2962   -5.0305 H   0  0  0  0  0  0
    3.9604   -0.5866   -7.1893 H   0  0  0  0  0  0
    5.0426    0.7789   -7.2451 H   0  0  0  0  0  0
    5.9122   -1.1511   -8.5814 H   0  0  0  0  0  0
    7.0126   -0.7097   -7.3001 H   0  0  0  0  0  0
    5.0269   -3.0341   -7.2607 H   0  0  0  0  0  0
    6.7619   -3.1673   -7.3689 H   0  0  0  0  0  0
    7.0557   -2.3022   -5.1185 H   0  0  0  0  0  0
    5.9062   -3.6240   -5.0570 H   0  0  0  0  0  0
   -2.0287    1.4571   -0.6059 C   0  0  0  0  0  0
   -0.5073    1.5673   -0.3937 C   0  0  0  0  0  0
    0.1438    2.3556   -1.5476 C   0  0  0  0  0  0
    0.1234    0.1618   -0.1906 C   0  0  0  0  0  0
    1.6427    0.1017    0.1243 C   0  0  2  0  0  0
    2.1821   -1.3503    0.1957 C   0  0  0  0  0  0
    1.9364    0.8311    1.4481 N   0  3  0  0  0  0
    2.2094    0.6721   -0.6123 H   0  0  0  0  0  0
   -2.2668    0.8954   -1.5103 H   0  0  0  0  0  0
   -2.4891    2.4417   -0.6983 H   0  0  0  0  0  0
   -2.5113    0.9531    0.2322 H   0  0  0  0  0  0
   -0.3627    2.1467    0.5191 H   0  0  0  0  0  0
    0.0815    1.8086   -2.4893 H   0  0  0  0  0  0
    1.1953    2.5657   -1.3533 H   0  0  0  0  0  0
   -0.3469    3.3188   -1.6934 H   0  0  0  0  0  0
   -0.4243   -0.3651    0.5939 H   0  0  0  0  0  0
   -0.0561   -0.4167   -1.0989 H   0  0  0  0  0  0
    1.7722   -1.9139   -0.6435 H   0  0  0  0  0  0
    1.7864   -1.8655    1.0732 H   0  0  0  0  0  0
    1.4487    0.3795    2.2083 H   0  0  0  0  0  0
    1.6338    1.7929    1.3909 H   0  0  0  0  0  0
    2.9279    0.8104    1.6400 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 46  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 47  1  0  0  0
 38 48  1  0  0  0
 38 49  1  0  0  0
 38 50  1  0  0  0
 39 40  1  0  0  0
 39 51  1  0  0  0
 39 52  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 41 53  1  0  0  0
 41 54  1  0  0  0
 42 55  1  0  0  0
 42 56  1  0  0  0
 42 57  1  0  0  0
M  CHG  1  42   1
M  END
> <s_m_entry_id>
7681

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34122.3090161415

> <r_psp_Prime_Solv_GB>
-5269.44438210592

> <r_psp_Prime_Coulomb>
-26406.0191065536

> <r_psp_Prime_vdW>
-4042.78818262634

> <r_psp_Prime_Covalent>
4422.09094693271

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.49751827698

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.398239523808

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.59187444013

> <r_psp_Prime_Bond_SGB>
49965.3139915031

> <r_psp_Prime_Angle_Covalent>
2225.55966158357

> <r_psp_Prime_Angle_SGB>
-21650.9213098855

> <r_psp_Prime_Torsion_Covalent>
1729.939410909

> <r_psp_Prime_NB14_LJ>
4243.75665312326

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25563.3817617299

> <r_psp_Prime_NB14_SGB>
-15620.6704873535

> <r_psp_Prime_NBShort_LJ>
-7871.37224545131

> <r_psp_Prime_NBShort_Lipo>
-2179.49751827698

> <r_psp_Prime_NBShort_Elec>
-53031.7725157332

> <r_psp_Prime_NBShort_SGB>
17990.2417202086

> <r_psp_Prime_NBLong_LJ>
-415.172590298281

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1062.37164744972

> <r_psp_Prime_NBLong_SGB>
-1216.3028407405

> <r_psp_Prime_Self_SGB>
-34737.1054558381

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
605

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NASF0oW05IMl0pW0NIMl1bQ0hdKFtDSDNdKVtDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0008

> <r_epik_Ionization_Penalty_Charging>
  0.0008

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.000830377945481628

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.548074

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,301221422-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2052

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.35350767440966

> <r_i_glide_ligand_efficiency>
-0.294140306976386

> <r_i_glide_ligand_efficiency_sa>
-0.86007147419951

> <r_i_glide_ligand_efficiency_ln>
-1.74300168567758

> <r_i_glide_gscore>
-7.35350767440966

> <r_i_glide_evdw>
-35.4539375305176

> <r_i_glide_ecoul>
0.192673519253731

> <r_i_glide_energy>
-35.2612640112638

> <r_i_glide_einternal>
5.44163656234741

> <r_i_glide_emodel>
-43.6484402894507

> <i_i_glide_confnum>
213

> <i_i_glide_posenum>
391

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
301221422

> <s_rge_R1_s_m_title>
301221422

> <s_rge_R1_s_m_entry_id>
17681

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.864

> <s_rge_R1_s_m_smiles>
[*]CC(N)CC(C)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
713

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
864

> <r_rge_R1_r_sd_MW>
101.19

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.02

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.3104

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(C)CC(C)N

> <i_rge_R1_i_sd_canvasUID>
805

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(C)CC(C)N

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
04c2f4ea8cb3b918e839aa2250c99ed1750c8dce0097cc880d52eb04

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-43.8988444173956

> <r_psp_MMGBSA_dG_Bind_Coulomb>
52.1750278548643

> <r_psp_MMGBSA_dG_Bind_Covalent>
8.87850409765633

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.300634440626823

> <r_psp_MMGBSA_dG_Bind_Lipo>
-27.3557410697213

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-45.3520535909392

> <r_psp_MMGBSA_dG_Bind_vdW>
-31.9439472685335

> <r_psp_Lig_Strain_Energy>
16.016492157361

> <r_psp_Lig_Strain_Coulomb>
0.104545123565188

> <r_psp_Lig_Strain_Covalent>
8.87870496576819

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.405513079384638

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.172370010700348

> <r_psp_Lig_Strain_vdW>
7.61112515811262

> <r_psp_Ligand_Energy>
16.8408690096719

> <r_psp_Ligand_Coulomb>
0.721679534517769

> <r_psp_Ligand_Covalent>
22.8059170136412

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.61714486978185

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-17.5405481523919

> <r_psp_Ligand_vdW>
12.4709654836868

> <r_psp_Complex_Energy>
-34122.3090161415

> <r_psp_Complex_Coulomb>
-26406.0191065536

> <r_psp_Complex_Covalent>
4422.09094693271

> <r_psp_Complex_Hbond>
-550.398239523808

> <r_psp_Complex_Lipo>
-2179.49751827698

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5269.44438210592

> <r_psp_Complex_vdW>
-4042.78818262634

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-59.9153365747115

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
52.070482731262

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.300634440626595

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.9502279903318

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-45.179683580237

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-39.5550724266504

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.75595377669582

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.63393066504374

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.4053416691322

> <r_i_glide_lipo>
-4.56021590780558

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.01944146371318

> <r_i_glide_erotb>
0.969945545746918

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2323

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   341.495

> <r_qp_dipole>
     6.712

> <r_qp_SASA>
   695.667

> <r_qp_FOSA>
   454.593

> <r_qp_FISA>
    73.078

> <r_qp_PISA>
   167.997

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1223.862

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0368063

> <r_qp_ACxDN^.5/SA>
   0.0100623

> <r_qp_glob>
   0.7953994

> <r_qp_QPpolrz>
    39.935

> <r_qp_QPlogPC16>
    12.235

> <r_qp_QPlogPoct>
    20.768

> <r_qp_QPlogPw>
    10.795

> <r_qp_QPlogPo/w>
     3.986

> <r_qp_QPlogS>
    -4.608

> <r_qp_CIQPlogS>
    -3.843

> <r_qp_QPlogHERG>
    -6.370

> <r_qp_QPPCaco>
   500.961

> <r_qp_QPlogBB>
    -0.230

> <r_qp_QPPMDCK>
   259.271

> <r_qp_QPlogKp>
    -3.665

> <r_qp_IP(eV)>
     8.407

> <r_qp_EA(eV)>
     0.428

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.634

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    72.568

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0018218852422986

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,301221422
                    3D
 Structure written by MMmdl.
 57 59  0  0  1  0            999 V2000
   -1.7410    4.6605   -1.7023 C   0  0  0  0  0  0
   -1.3759    3.6389   -0.8186 C   0  0  0  0  0  0
   -0.9633    2.3513   -1.2616 C   0  0  0  0  0  0
   -0.9222    2.1042   -2.6454 C   0  0  0  0  0  0
   -1.2833    3.1189   -3.5300 C   0  0  0  0  0  0
   -1.6843    4.3681   -3.0649 C   0  0  0  0  0  0
   -0.6623    1.5588   -0.0949 C   0  0  0  0  0  0
   -0.9006    2.3788    1.0171 C   0  0  0  0  0  0
   -1.3202    3.6096    0.5535 N   0  0  0  0  0  0
   -0.7200    2.0747    2.4258 C   0  0  0  0  0  0
   -1.1292    3.0349    3.2808 N   0  0  0  0  0  0
   -0.2074    1.0173    2.7954 O   0  0  0  0  0  0
   -1.0518    2.9697    4.7421 C   0  0  0  0  0  0
   -1.1120    4.3638    5.4121 C   0  0  0  0  0  0
   -1.0515    4.3131    6.9513 C   0  0  0  0  0  0
   -2.0913    3.3476    7.5423 C   0  0  0  0  0  0
   -1.9438    1.9392    6.9446 C   0  0  0  0  0  0
   -2.0127    1.9460    5.4045 C   0  0  0  0  0  0
   -2.0535    5.6345   -1.3552 H   0  0  0  0  0  0
   -0.6132    1.1418   -3.0260 H   0  0  0  0  0  0
   -1.2522    2.9338   -4.5940 H   0  0  0  0  0  0
   -1.9590    5.1308   -3.7789 H   0  0  0  0  0  0
   -1.5455    4.3671    1.1816 H   0  0  0  0  0  0
   -1.6311    3.8257    2.9055 H   0  0  0  0  0  0
   -0.0465    2.6094    4.9759 H   0  0  0  0  0  0
   -0.3028    4.9953    5.0419 H   0  0  0  0  0  0
   -2.0474    4.8508    5.1309 H   0  0  0  0  0  0
   -0.0530    4.0026    7.2630 H   0  0  0  0  0  0
   -1.1982    5.3130    7.3615 H   0  0  0  0  0  0
   -1.9847    3.3046    8.6269 H   0  0  0  0  0  0
   -3.0963    3.7257    7.3485 H   0  0  0  0  0  0
   -0.9905    1.5121    7.2599 H   0  0  0  0  0  0
   -2.7162    1.2826    7.3473 H   0  0  0  0  0  0
   -3.0367    2.1873    5.1152 H   0  0  0  0  0  0
   -1.8107    0.9390    5.0370 H   0  0  0  0  0  0
   -0.1796    0.1140   -0.1313 C   0  0  0  0  0  0
    1.3572   -0.0384    0.0021 C   0  0  1  0  0  0
    1.7314   -1.5258    0.1689 C   0  0  0  0  0  0
    2.1271    0.6332   -1.1727 C   0  0  0  0  0  0
    3.6759    0.6561   -1.0829 C   0  0  1  0  0  0
    4.3391    1.2708   -2.3292 C   0  0  0  0  0  0
    4.1295    1.4487    0.1545 N   0  3  0  0  0  0
    4.0813   -0.3409   -0.9094 H   0  0  0  0  0  0
   -0.6695   -0.4557    0.6596 H   0  0  0  0  0  0
   -0.5110   -0.3716   -1.0506 H   0  0  0  0  0  0
    1.6444    0.4612    0.9277 H   0  0  0  0  0  0
    1.5156   -2.0952   -0.7359 H   0  0  0  0  0  0
    1.1733   -1.9836    0.9865 H   0  0  0  0  0  0
    2.7874   -1.6569    0.4021 H   0  0  0  0  0  0
    1.8425    0.1250   -2.0958 H   0  0  0  0  0  0
    1.7782    1.6596   -1.2954 H   0  0  0  0  0  0
    4.0827    0.6986   -3.2217 H   0  0  0  0  0  0
    5.4281    1.2725   -2.2557 H   0  0  0  0  0  0
    4.0133    2.2983   -2.5017 H   0  0  0  0  0  0
    3.8214    2.4081    0.0842 H   0  0  0  0  0  0
    5.1366    1.4339    0.2299 H   0  0  0  0  0  0
    3.7337    1.0422    0.9903 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 46  1  0  0  0
 38 47  1  0  0  0
 38 48  1  0  0  0
 38 49  1  0  0  0
 39 40  1  0  0  0
 39 50  1  0  0  0
 39 51  1  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
 40 43  1  0  0  0
 41 52  1  0  0  0
 41 53  1  0  0  0
 41 54  1  0  0  0
 42 55  1  0  0  0
 42 56  1  0  0  0
 42 57  1  0  0  0
M  CHG  1  42   1
M  END
> <s_m_entry_id>
7624

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34128.5109745112

> <r_psp_Prime_Solv_GB>
-5272.88984741609

> <r_psp_Prime_Coulomb>
-26408.1080617918

> <r_psp_Prime_vdW>
-4044.63354085991

> <r_psp_Prime_Covalent>
4426.10351401469

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2182.06285157522

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.667652825251

> <r_psp_Prime_Packing>
-55.8446424972895

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.636504763989

> <r_psp_Prime_Bond_SGB>
49969.0619003094

> <r_psp_Prime_Angle_Covalent>
2230.21712459503

> <r_psp_Prime_Angle_SGB>
-21657.5875374207

> <r_psp_Prime_Torsion_Covalent>
1728.24988465567

> <r_psp_Prime_NB14_LJ>
4241.70983439517

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25562.6989664015

> <r_psp_Prime_NB14_SGB>
-15617.2913825369

> <r_psp_Prime_NBShort_LJ>
-7871.01735820807

> <r_psp_Prime_NBShort_Lipo>
-2182.06285157522

> <r_psp_Prime_NBShort_Elec>
-53052.2846893783

> <r_psp_Prime_NBShort_SGB>
18006.0517181328

> <r_psp_Prime_NBLong_LJ>
-415.32601704701

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1081.47766118501

> <r_psp_Prime_NBLong_SGB>
-1235.27795429541

> <r_psp_Prime_Self_SGB>
-34737.8465916052

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
548

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NAQEhdKFtDSDNdKVtDSDJdW0NAQEhdKFtDSDNdKVtOSDJdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0003

> <r_epik_Ionization_Penalty_Charging>
  0.0003

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.000346303703134483

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.07391

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,301221422-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2048

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-9.50246488180671

> <r_i_glide_ligand_efficiency>
-0.380098595272268

> <r_i_glide_ligand_efficiency_sa>
-1.1114150336534

> <r_i_glide_ligand_efficiency_ln>
-2.2523689428815

> <r_i_glide_gscore>
-9.50246488180671

> <r_i_glide_evdw>
-38.4918899536133

> <r_i_glide_ecoul>
-3.65996146202087

> <r_i_glide_energy>
-42.1518514156342

> <r_i_glide_einternal>
7.70403671264648

> <r_i_glide_emodel>
-60.5073706615343

> <i_i_glide_confnum>
71

> <i_i_glide_posenum>
207

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
301221422

> <s_rge_R1_s_m_title>
301221422

> <s_rge_R1_s_m_entry_id>
17680

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.864

> <s_rge_R1_s_m_smiles>
[*]CC(C)CC(C)N

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
713

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
864

> <r_rge_R1_r_sd_MW>
101.19

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.02

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
1.3104

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(C)CC(C)N

> <i_rge_R1_i_sd_canvasUID>
805

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(C)CC(C)N

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
9292f1c2b351aaa734b7455a9928937c364a6866c623b29685de933c

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-44.5088795353295

> <r_psp_MMGBSA_dG_Bind_Coulomb>
53.718080230974

> <r_psp_MMGBSA_dG_Bind_Covalent>
12.5607635527476

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.570047742070187

> <r_psp_MMGBSA_dG_Bind_Lipo>
-29.3444049688305

> <r_psp_MMGBSA_dG_Bind_Packing>
-7.00805955489159e-008

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-46.7495804884384

> <r_psp_MMGBSA_dG_Bind_vdW>
-34.1236900495524

> <r_psp_Lig_Strain_Energy>
16.2345072412636

> <r_psp_Lig_Strain_Coulomb>
-0.859756947241145

> <r_psp_Lig_Strain_Covalent>
12.5609644208596

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0692473139240413

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.970337236933332

> <r_psp_Lig_Strain_vdW>
3.49371521678782

> <r_psp_Ligand_Energy>
11.2489457578896

> <r_psp_Ligand_Coulomb>
-2.91032807979578

> <r_psp_Ligand_Covalent>
23.1362246405282

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.19381426890856

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-19.5884865650639

> <r_psp_Ligand_vdW>
12.8053500311296

> <r_psp_Complex_Energy>
-34128.5109745112

> <r_psp_Complex_Coulomb>
-26408.1080617918

> <r_psp_Complex_Covalent>
4426.10351401469

> <r_psp_Complex_Hbond>
-550.667652825251

> <r_psp_Complex_Lipo>
-2182.06285157522

> <r_psp_Complex_Packing>
-55.8446424972895

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5272.88984741609

> <r_psp_Complex_vdW>
-4044.63354085991

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-60.743386776543

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
54.5778371781744

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.57004774206996

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-29.4136522827498

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-7.00806452869074e-008

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-47.7199177253706

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-37.6174052663446

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.78035518141318

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.67053277211977

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.5499382733598

> <r_i_glide_lipo>
-5.79454065977771

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.20428105079212

> <r_i_glide_erotb>
0.969945545746918

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
50

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   341.495

> <r_qp_dipole>
     5.118

> <r_qp_SASA>
   689.040

> <r_qp_FOSA>
   435.623

> <r_qp_FISA>
    88.810

> <r_qp_PISA>
   164.607

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1218.704

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0214953

> <r_qp_ACxDN^.5/SA>
   0.0101591

> <r_qp_glob>
   0.8007910

> <r_qp_QPpolrz>
    39.696

> <r_qp_QPlogPC16>
    12.262

> <r_qp_QPlogPoct>
    20.568

> <r_qp_QPlogPw>
    10.863

> <r_qp_QPlogPo/w>
     3.844

> <r_qp_QPlogS>
    -4.492

> <r_qp_CIQPlogS>
    -3.843

> <r_qp_QPlogHERG>
    -6.267

> <r_qp_QPPCaco>
   355.315

> <r_qp_QPlogBB>
    -0.383

> <r_qp_QPPMDCK>
   178.853

> <r_qp_QPlogKp>
    -3.967

> <r_qp_IP(eV)>
     8.344

> <r_qp_EA(eV)>
     0.381

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.624

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    95.102

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    74.447

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0011872161377721

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,301257773
                    3D
 Structure written by MMmdl.
 44 47  0  0  1  0            999 V2000
   -3.3553    1.7655    0.0203 C   0  0  0  0  0  0
   -2.2118    0.9611   -0.0401 C   0  0  0  0  0  0
   -2.2682   -0.4626   -0.0204 C   0  0  0  0  0  0
   -3.5334   -1.0715    0.0820 C   0  0  0  0  0  0
   -4.6748   -0.2746    0.1440 C   0  0  0  0  0  0
   -4.5841    1.1133    0.1111 C   0  0  0  0  0  0
   -0.9108   -0.9562   -0.1018 C   0  0  0  0  0  0
   -0.0804    0.1764   -0.1563 C   0  0  0  0  0  0
   -0.8830    1.2965   -0.1281 N   0  0  0  0  0  0
    1.3505    0.2640   -0.3518 C   0  0  0  0  0  0
    1.9339    1.3274    0.2369 N   0  0  0  0  0  0
    1.9660   -0.5858   -0.9973 O   0  0  0  0  0  0
    3.3612    1.6519    0.1897 C   0  0  0  0  0  0
    3.8754    2.1394   -1.1911 C   0  0  0  0  0  0
    5.3699    2.5177   -1.1957 C   0  0  0  0  0  0
    5.7309    3.4903   -0.0612 C   0  0  0  0  0  0
    5.3112    2.9298    1.3071 C   0  0  0  0  0  0
    3.8144    2.5649    1.3541 C   0  0  0  0  0  0
   -3.2986    2.8441    0.0004 H   0  0  0  0  0  0
   -3.6325   -2.1455    0.1212 H   0  0  0  0  0  0
   -5.6458   -0.7415    0.2216 H   0  0  0  0  0  0
   -5.4897    1.7001    0.1611 H   0  0  0  0  0  0
   -0.4984    2.2282   -0.1857 H   0  0  0  0  0  0
    1.3432    2.0009    0.7016 H   0  0  0  0  0  0
    3.8907    0.7126    0.3711 H   0  0  0  0  0  0
    3.6990    1.3800   -1.9539 H   0  0  0  0  0  0
    3.3049    3.0213   -1.4874 H   0  0  0  0  0  0
    5.9702    1.6116   -1.0983 H   0  0  0  0  0  0
    5.6377    2.9549   -2.1584 H   0  0  0  0  0  0
    6.8035    3.6880   -0.0683 H   0  0  0  0  0  0
    5.2420    4.4510   -0.2307 H   0  0  0  0  0  0
    5.9058    2.0428    1.5318 H   0  0  0  0  0  0
    5.5404    3.6533    2.0904 H   0  0  0  0  0  0
    3.2431    3.4939    1.3179 H   0  0  0  0  0  0
    3.5898    2.0930    2.3119 H   0  0  0  0  0  0
   -0.5215   -2.4048   -0.1218 C   0  0  0  0  0  0
   -1.2814   -3.3855   -0.7742 C   0  0  0  0  0  0
   -0.9214   -4.6962   -0.7623 N   0  0  0  0  0  0
    0.2087   -5.0245   -0.0833 C   0  0  0  0  0  0
    0.9682   -4.0559    0.5760 C   0  0  0  0  0  0
    0.6055   -2.7467    0.5643 N   0  0  0  0  0  0
   -2.1722   -3.1374   -1.3314 H   0  0  0  0  0  0
    0.4954   -6.0656   -0.0752 H   0  0  0  0  0  0
    1.8665   -4.3148    1.1168 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 41  1  0  0  0
 36 37  2  0  0  0
 37 38  1  0  0  0
 37 42  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 39 43  1  0  0  0
 40 41  2  0  0  0
 40 44  1  0  0  0
M  END
> <s_m_entry_id>
7440

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34104.9912327671

> <r_psp_Prime_Solv_GB>
-5187.30405310751

> <r_psp_Prime_Coulomb>
-26467.8852394156

> <r_psp_Prime_vdW>
-4048.38485905694

> <r_psp_Prime_Covalent>
4418.56014911046

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.60305473101

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.12164157897

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.52558953706

> <r_psp_Prime_Bond_SGB>
49968.9487228944

> <r_psp_Prime_Angle_Covalent>
2222.31162028754

> <r_psp_Prime_Angle_SGB>
-21650.9810842456

> <r_psp_Prime_Torsion_Covalent>
1727.72293928586

> <r_psp_Prime_NB14_LJ>
4247.91458924252

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25574.6127208014

> <r_psp_Prime_NB14_SGB>
-15627.3313682095

> <r_psp_Prime_NBShort_LJ>
-7881.64341000743

> <r_psp_Prime_NBShort_Lipo>
-2173.60305473101

> <r_psp_Prime_NBShort_Elec>
-53061.4951431821

> <r_psp_Prime_NBShort_SGB>
18025.2173778836

> <r_psp_Prime_NBLong_LJ>
-414.656038292029

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.99718296509

> <r_psp_Prime_NBLong_SGB>
-1163.37609357927

> <r_psp_Prime_Self_SGB>
-34739.7816078513

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
364

> <i_lp_mmshare_version>
53156

> <s_epik_input>
bjFbY0hdW2NIXW5bY0hdYzEtYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
47.305044

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,301257773-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1696

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.91688271460348

> <r_i_glide_ligand_efficiency>
-0.371536779775145

> <r_i_glide_ligand_efficiency_sa>
-1.0716975208329

> <r_i_glide_ligand_efficiency_ln>
-2.13421920269057

> <r_i_glide_gscore>
-8.91688271460348

> <r_i_glide_evdw>
-43.0856018066406

> <r_i_glide_ecoul>
-1.9089320898056

> <r_i_glide_energy>
-44.9945338964462

> <r_i_glide_einternal>
1.44585263729095

> <r_i_glide_emodel>
-67.8959058579863

> <i_i_glide_confnum>
71

> <i_i_glide_posenum>
290

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
301257773

> <s_rge_R1_s_m_title>
301257773

> <s_rge_R1_s_m_entry_id>
17399

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.733

> <s_rge_R1_s_m_smiles>
[*]c1cnccn1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
594

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
733

> <r_rge_R1_r_sd_MW>
80.088

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
25.78

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.4712

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
c1cnccn1

> <i_rge_R1_i_sd_canvasUID>
674

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
c1cnccn1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
74b51f1e7efac25e592224f8a9d59267f44f0d01900e2f5e0ecc8325

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-42.1691291041425

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.88312343934376

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.11463343315972

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0240364957893462

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.8713045843074

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
29.8467582231888

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.3520562409617

> <r_psp_Lig_Strain_Energy>
3.89572729995497

> <r_psp_Lig_Strain_Coulomb>
0.407193480810015

> <r_psp_Lig_Strain_Covalent>
2.11483430127123

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0071525811136286

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.170767874900733

> <r_psp_Lig_Strain_vdW>
1.19577906185933

> <r_psp_Ligand_Energy>
32.4289370708064

> <r_psp_Ligand_Coulomb>
-4.0863020332585

> <r_psp_Ligand_Covalent>
26.03898985589

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.20711780922589

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.5990309681122

> <r_psp_Ligand_vdW>
22.282398025513

> <r_psp_Complex_Energy>
-34104.9912327671

> <r_psp_Complex_Coulomb>
-26467.8852394156

> <r_psp_Complex_Covalent>
4418.56014911046

> <r_psp_Complex_Hbond>
-550.12164157897

> <r_psp_Complex_Lipo>
-2173.60305473101

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.30405310751

> <r_psp_Complex_vdW>
-4048.38485905694

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-46.0648564040457

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.29031692019271

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0240364957891188

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.878457165416

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
29.6759903482898

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.5478353028257

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.75704704600594

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.63557056900891

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.0930076098686

> <r_i_glide_lipo>
-4.94429226500592

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.25958079363215

> <r_i_glide_erotb>
0.727610247837467

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
406

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   320.393

> <r_qp_dipole>
     7.158

> <r_qp_SASA>
   620.420

> <r_qp_FOSA>
   237.522

> <r_qp_FISA>
    86.434

> <r_qp_PISA>
   296.464

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1068.409

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0479510

> <r_qp_ACxDN^.5/SA>
   0.0113972

> <r_qp_glob>
   0.8146504

> <r_qp_QPpolrz>
    38.151

> <r_qp_QPlogPC16>
    11.256

> <r_qp_QPlogPoct>
    18.678

> <r_qp_QPlogPw>
    11.230

> <r_qp_QPlogPo/w>
     3.412

> <r_qp_QPlogS>
    -5.367

> <r_qp_CIQPlogS>
    -4.557

> <r_qp_QPlogHERG>
    -5.945

> <r_qp_QPPCaco>
  1500.545

> <r_qp_QPlogBB>
    -0.425

> <r_qp_QPPMDCK>
   767.104

> <r_qp_QPlogKp>
    -1.876

> <r_qp_IP(eV)>
     8.480

> <r_qp_EA(eV)>
     0.716

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.422

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    70.486

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
21

> <i_qp_#in34>
0

> <i_qp_#in56>
21

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0183217040310601

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,302057499
                    3D
 Structure written by MMmdl.
 54 57  0  0  1  0            999 V2000
   -3.4528    1.6780   -0.2184 C   0  0  0  0  0  0
   -2.3456    0.8284   -0.1176 C   0  0  0  0  0  0
   -1.0023    1.3075   -0.0584 C   0  0  0  0  0  0
   -0.8047    2.7030   -0.0978 C   0  0  0  0  0  0
   -1.9049    3.5519   -0.1977 C   0  0  0  0  0  0
   -3.1992    3.0473   -0.2578 C   0  0  0  0  0  0
   -0.1450    0.1407    0.0373 C   0  0  0  0  0  0
   -0.9775   -0.9848    0.0383 C   0  0  0  0  0  0
   -2.2801   -0.5422   -0.0518 N   0  0  0  0  0  0
   -0.6114   -2.3885    0.1365 C   0  0  0  0  0  0
   -1.6333   -3.2613    0.0153 N   0  0  0  0  0  0
    0.5590   -2.7367    0.3031 O   0  0  0  0  0  0
   -1.5275   -4.7203    0.0853 C   0  0  0  0  0  0
   -1.1697   -5.2859    1.4858 C   0  0  0  0  0  0
   -1.1154   -6.8256    1.5348 C   0  0  0  0  0  0
   -2.3815   -7.4738    0.9520 C   0  0  0  0  0  0
   -2.6514   -6.9813   -0.4788 C   0  0  0  0  0  0
   -2.7335   -5.4441   -0.5613 C   0  0  0  0  0  0
   -4.4633    1.2987   -0.2630 H   0  0  0  0  0  0
    0.1796    3.1374   -0.0486 H   0  0  0  0  0  0
   -1.7506    4.6207   -0.2285 H   0  0  0  0  0  0
   -4.0285    3.7352   -0.3353 H   0  0  0  0  0  0
   -3.0603   -1.1823   -0.0637 H   0  0  0  0  0  0
   -2.5709   -2.8929   -0.0399 H   0  0  0  0  0  0
   -0.6826   -4.9918   -0.5533 H   0  0  0  0  0  0
   -0.2133   -4.8876    1.8266 H   0  0  0  0  0  0
   -1.9223   -4.9528    2.2024 H   0  0  0  0  0  0
   -0.2434   -7.1726    0.9782 H   0  0  0  0  0  0
   -0.9688   -7.1576    2.5632 H   0  0  0  0  0  0
   -2.2798   -8.5598    0.9585 H   0  0  0  0  0  0
   -3.2378   -7.2428    1.5874 H   0  0  0  0  0  0
   -1.8581   -7.3360   -1.1387 H   0  0  0  0  0  0
   -3.5757   -7.4221   -0.8543 H   0  0  0  0  0  0
   -3.6469   -5.1319   -0.0520 H   0  0  0  0  0  0
   -2.8360   -5.1457   -1.6057 H   0  0  0  0  0  0
    4.0605   -0.4244    0.8036 C   0  0  0  0  0  0
    3.6605    0.9623    0.2332 C   0  0  0  0  0  0
    4.3698    1.2058   -1.1130 C   0  0  0  0  0  0
    2.1452    1.2813    0.2109 C   0  0  1  0  0  0
    1.2313    0.1517    0.1144 N   0  0  0  0  0  0
    2.3153    1.9133    1.6030 C   0  0  0  0  0  0
    3.7995    2.1109    1.2555 C   0  0  0  0  0  0
    3.7888   -1.2286    0.1187 H   0  0  0  0  0  0
    3.5718   -0.6341    1.7556 H   0  0  0  0  0  0
    5.1358   -0.4834    0.9755 H   0  0  0  0  0  0
    4.1165    2.1809   -1.5308 H   0  0  0  0  0  0
    4.0846    0.4544   -1.8502 H   0  0  0  0  0  0
    5.4540    1.1735   -1.0005 H   0  0  0  0  0  0
    1.8789    2.0126   -0.5528 H   0  0  0  0  0  0
    1.6873   -0.7055    0.3938 H   0  0  0  0  0  0
    1.7405    2.8220    1.7824 H   0  0  0  0  0  0
    2.1516    1.2208    2.4313 H   0  0  0  0  0  0
    4.5041    1.9426    2.0710 H   0  0  0  0  0  0
    4.0109    3.0834    0.8054 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 38 46  1  0  0  0
 38 47  1  0  0  0
 38 48  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 49  1  0  0  0
 40 50  1  0  0  0
 41 42  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
 42 53  1  0  0  0
 42 54  1  0  0  0
M  END
> <s_m_entry_id>
7966

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34107.4019955672

> <r_psp_Prime_Solv_GB>
-5188.37068697327

> <r_psp_Prime_Coulomb>
-26472.0890188308

> <r_psp_Prime_vdW>
-4054.51867303411

> <r_psp_Prime_Covalent>
4433.4607202393

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.5237882087

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.108014772091

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.625217687565

> <r_psp_Prime_Bond_SGB>
49971.3902508236

> <r_psp_Prime_Angle_Covalent>
2226.04034304529

> <r_psp_Prime_Angle_SGB>
-21652.8805417858

> <r_psp_Prime_Torsion_Covalent>
1739.79515950645

> <r_psp_Prime_NB14_LJ>
4241.73885331945

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25563.5178734817

> <r_psp_Prime_NB14_SGB>
-15623.2286151768

> <r_psp_Prime_NBShort_LJ>
-7881.22982843283

> <r_psp_Prime_NBShort_Lipo>
-2179.5237882087

> <r_psp_Prime_NBShort_Elec>
-53054.0282832418

> <r_psp_Prime_NBShort_SGB>
18022.0162688354

> <r_psp_Prime_NBLong_LJ>
-415.027697920722

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.42139092927

> <r_psp_Prime_NBLong_SGB>
-1163.49262356896

> <r_psp_Prime_Self_SGB>
-34742.1754261007

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
890

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtOSF1bQ0BIXShDMyhbQ0gzXSlbQ0gzXSlbQ0gyXVtDSDJdMyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
50.179867

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,302057499-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1021

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.31616799684592

> <r_i_glide_ligand_efficiency>
-0.332646719873837

> <r_i_glide_ligand_efficiency_sa>
-0.972664908425796

> <r_i_glide_ligand_efficiency_ln>
-1.9711810306969

> <r_i_glide_gscore>
-8.31616799684592

> <r_i_glide_evdw>
-36.2363586425781

> <r_i_glide_ecoul>
-0.995054304599762

> <r_i_glide_energy>
-37.2314129471779

> <r_i_glide_einternal>
1.62522339820862

> <r_i_glide_emodel>
-52.0296293045615

> <i_i_glide_confnum>
39

> <i_i_glide_posenum>
209

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
302057499

> <s_rge_R1_s_m_title>
302057499

> <s_rge_R1_s_m_entry_id>
16774

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.428

> <s_rge_R1_s_m_smiles>
[*]N[C@@H](C1(C)C)CC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
325

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
428

> <r_rge_R1_r_sd_MW>
99.1741

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.02

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.8913

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC1(C)[C@H](N)CC1

> <i_rge_R1_i_sd_canvasUID>
373

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC1(C)[C@H](N)CC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
f67152713cccd2df71c5b917177099c78151bde8b6b533e94aaad948

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-44.3879725178558

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.3552783324667

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.33208082658075

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0104096889102721

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.7293181758328

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
25.2097966638912

> <r_psp_MMGBSA_dG_Bind_vdW>
-43.834843811027

> <r_psp_Lig_Strain_Energy>
8.94958594020784

> <r_psp_Lig_Strain_Coulomb>
0.404224340814057

> <r_psp_Lig_Strain_Covalent>
4.33228169469417

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0318606232865477

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.297860113369509

> <r_psp_Lig_Strain_vdW>
4.54280064135565

> <r_psp_Ligand_Energy>
32.2370176844179

> <r_psp_Ligand_Coulomb>
-9.81792655534204

> <r_psp_Ligand_Covalent>
38.7221135913077

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.26983769539003

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-7.02870327456824

> <r_psp_Ligand_vdW>
12.6313716184105

> <r_psp_Complex_Energy>
-34107.4019955672

> <r_psp_Complex_Coulomb>
-26472.0890188308

> <r_psp_Complex_Covalent>
4433.4607202393

> <r_psp_Complex_Hbond>
-550.108014772091

> <r_psp_Complex_Lipo>
-2179.5237882087

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5188.37068697327

> <r_psp_Complex_vdW>
-4054.51867303411

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-53.3375584580135

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.75950267331791

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0104096889100447

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.697457552541

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
25.5076567772621

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.3776444523874

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.77551890071423

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.66327835107135

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.5212796869276

> <r_i_glide_lipo>
-5.17823530311275

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.99795527209974

> <r_i_glide_erotb>
0.821098656185444

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1372

> <s_rge_R1_s_st_Chirality_1>
4_R_5_2_6_14

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   339.480

> <r_qp_dipole>
     3.580

> <r_qp_SASA>
   673.283

> <r_qp_FOSA>
   456.816

> <r_qp_FISA>
    49.561

> <r_qp_PISA>
   166.905

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1188.921

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0107796

> <r_qp_ACxDN^.5/SA>
   0.0052512

> <r_qp_glob>
   0.8061262

> <r_qp_QPpolrz>
    40.452

> <r_qp_QPlogPC16>
    11.254

> <r_qp_QPlogPoct>
    17.162

> <r_qp_QPlogPw>
     7.321

> <r_qp_QPlogPo/w>
     4.793

> <r_qp_QPlogS>
    -5.518

> <r_qp_CIQPlogS>
    -4.169

> <r_qp_QPlogHERG>
    -6.191

> <r_qp_QPPCaco>
   837.164

> <r_qp_QPlogBB>
     0.212

> <r_qp_QPPMDCK>
   451.645

> <r_qp_QPlogKp>
    -3.524

> <r_qp_IP(eV)>
     7.359

> <r_qp_EA(eV)>
     0.172

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     1.089

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    58.494

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
10

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00030859016514013

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,302112519
                    3D
 Structure written by MMmdl.
 52 55  0  0  1  0            999 V2000
    3.0568   -4.5684    1.6694 C   0  0  0  0  0  0
    2.7013   -3.5620    0.7645 C   0  0  0  0  0  0
    2.2804   -2.2685    1.1827 C   0  0  0  0  0  0
    2.2165   -2.0002    2.5613 C   0  0  0  0  0  0
    2.5699   -2.9993    3.4664 C   0  0  0  0  0  0
    2.9820   -4.2541    3.0263 C   0  0  0  0  0  0
    2.0020   -1.4940    0.0007 C   0  0  0  0  0  0
    2.2499   -2.3301   -1.0957 C   0  0  0  0  0  0
    2.6617   -3.5547   -0.6090 N   0  0  0  0  0  0
    2.0805   -2.0435   -2.5090 C   0  0  0  0  0  0
    2.5232   -3.0020   -3.3492 N   0  0  0  0  0  0
    1.5766   -0.9873   -2.8945 O   0  0  0  0  0  0
    2.4554   -2.9569   -4.8118 C   0  0  0  0  0  0
    3.4465   -3.9313   -5.4933 C   0  0  0  0  0  0
    3.3785   -3.9064   -7.0331 C   0  0  0  0  0  0
    1.9440   -4.0873   -7.5552 C   0  0  0  0  0  0
    0.9949   -3.0410   -6.9488 C   0  0  0  0  0  0
    1.0241   -3.0453   -5.4073 C   0  0  0  0  0  0
    3.3735   -5.5476    1.3418 H   0  0  0  0  0  0
    1.8963   -1.0334    2.9210 H   0  0  0  0  0  0
    2.5223   -2.7974    4.5265 H   0  0  0  0  0  0
    3.2480   -5.0049    3.7560 H   0  0  0  0  0  0
    2.8894   -4.3236   -1.2220 H   0  0  0  0  0  0
    2.8499   -3.8702   -2.9523 H   0  0  0  0  0  0
    2.8201   -1.9667   -5.0974 H   0  0  0  0  0  0
    4.4674   -3.7145   -5.1751 H   0  0  0  0  0  0
    3.2230   -4.9482   -5.1664 H   0  0  0  0  0  0
    3.7780   -2.9583   -7.3964 H   0  0  0  0  0  0
    4.0236   -4.6833   -7.4454 H   0  0  0  0  0  0
    1.9330   -4.0128   -8.6434 H   0  0  0  0  0  0
    1.5886   -5.0903   -7.3134 H   0  0  0  0  0  0
    1.2723   -2.0498   -7.3109 H   0  0  0  0  0  0
   -0.0227   -3.2153   -7.3002 H   0  0  0  0  0  0
    0.5566   -3.9700   -5.0649 H   0  0  0  0  0  0
    0.4049   -2.2258   -5.0401 H   0  0  0  0  0  0
   -0.2321    2.2672   -1.2035 C   0  0  0  0  0  0
   -1.5988    1.6841   -0.9511 C   0  0  0  0  0  0
   -0.4537    1.3482   -0.0155 C   0  0  0  0  0  0
   -0.5000    1.9808    1.3966 C   0  0  0  0  0  0
   -1.6100    1.4982    2.1271 O   0  0  0  0  0  0
    0.0693   -0.0121   -0.0836 N   0  0  0  0  0  0
    1.5220   -0.0561    0.0116 C   0  0  0  0  0  0
   -0.1212    3.3410   -1.0511 H   0  0  0  0  0  0
    0.3260    1.9055   -2.0679 H   0  0  0  0  0  0
   -2.3772    2.3776   -0.6310 H   0  0  0  0  0  0
   -1.9705    0.9251   -1.6404 H   0  0  0  0  0  0
    0.4109    1.7821    1.9608 H   0  0  0  0  0  0
   -0.5897    3.0662    1.3373 H   0  0  0  0  0  0
   -1.5934    1.8915    3.0024 H   0  0  0  0  0  0
   -0.2212   -0.4304   -0.9560 H   0  0  0  0  0  0
    1.8539    0.4415    0.9227 H   0  0  0  0  0  0
    1.9560    0.5110   -0.8124 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 38  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 45  1  0  0  0
 37 46  1  0  0  0
 38 39  1  0  0  0
 38 41  1  0  0  0
 39 40  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
 40 49  1  0  0  0
 41 42  1  0  0  0
 41 50  1  0  0  0
 42 51  1  0  0  0
 42 52  1  0  0  0
M  END
> <s_m_entry_id>
7232

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34120.6712844944

> <r_psp_Prime_Solv_GB>
-5189.84313076342

> <r_psp_Prime_Coulomb>
-26480.7397486026

> <r_psp_Prime_vdW>
-4055.28207987323

> <r_psp_Prime_Covalent>
4429.59365437478

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.67072748561

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.476718156736

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.293372165404

> <r_psp_Prime_Bond_SGB>
49987.7443586666

> <r_psp_Prime_Angle_Covalent>
2224.8894984097

> <r_psp_Prime_Angle_SGB>
-21655.19790225

> <r_psp_Prime_Torsion_Covalent>
1737.41078379968

> <r_psp_Prime_NB14_LJ>
4240.50026201521

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25578.4574277683

> <r_psp_Prime_NB14_SGB>
-15631.8889041757

> <r_psp_Prime_NBShort_LJ>
-7880.60657471111

> <r_psp_Prime_NBShort_Lipo>
-2177.67072748561

> <r_psp_Prime_NBShort_Elec>
-53078.4950329546

> <r_psp_Prime_NBShort_SGB>
18029.6597673204

> <r_psp_Prime_NBLong_LJ>
-415.175767177329

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.29785658368

> <r_psp_Prime_NBLong_SGB>
-1164.81738392561

> <r_psp_Prime_Self_SGB>
-34755.3430663991

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
156

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW05IXUMzKFtDSDJdW0NIMl0zKVtDSDJdW09IXSljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_epik_Ionization_Penalty>
  0.1646

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.1646

> <r_epik_State_Penalty>
  0.1539

> <r_epik_Charging_Adjusted_Penalty>
0.153914042607088

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
44.252499

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,302112519-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1027

> <i_i_glide_rotatable_bonds>
8

> <r_i_docking_score>
-7.58148751711

> <r_i_glide_ligand_efficiency>
-0.3032595006844

> <r_i_glide_ligand_efficiency_sa>
-0.886736158331331

> <r_i_glide_ligand_efficiency_ln>
-1.79703974040214

> <r_i_glide_gscore>
-7.73538751711

> <r_i_glide_evdw>
-41.3829803466797

> <r_i_glide_ecoul>
-1.69259452819824

> <r_i_glide_energy>
-43.0755748748779

> <r_i_glide_einternal>
3.72798562049866

> <r_i_glide_emodel>
-60.6827518002675

> <i_i_glide_confnum>
391

> <i_i_glide_posenum>
388

> <r_i_glide_eff_state_penalty>
0.1539

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
302112519

> <s_rge_R1_s_m_title>
302112519

> <s_rge_R1_s_m_entry_id>
16781

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.432

> <s_rge_R1_s_m_smiles>
[*]CNC1(CO)CC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
328

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
432

> <r_rge_R1_r_sd_MW>
101.1469

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
32.26

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.4093

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
C1CC1(CO)NC

> <i_rge_R1_i_sd_canvasUID>
377

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
C1CC1(CO)NC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
530036c1ad94ca99c8e8ef3097f53d1f73398fc8d642617a2bc70f1d

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-41.1644076822049

> <r_psp_MMGBSA_dG_Bind_Coulomb>
1.35188198258766

> <r_psp_MMGBSA_dG_Bind_Covalent>
0.977264841652868

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.379113073554777

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.1821891548707

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
26.7880083186292

> <r_psp_MMGBSA_dG_Bind_vdW>
-44.720260596554

> <r_psp_Lig_Strain_Energy>
11.6468250944974

> <r_psp_Lig_Strain_Coulomb>
5.76143540534856

> <r_psp_Lig_Strain_Covalent>
0.977465709767309

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.177346427892573

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.278613223779416

> <r_psp_Lig_Strain_vdW>
5.00919077526829

> <r_psp_Ligand_Energy>
15.7441639216061

> <r_psp_Ligand_Coulomb>
-23.1758166422014

> <r_psp_Ligand_Covalent>
38.2098637117139

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.96390599325769

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.0793587194626

> <r_psp_Ligand_vdW>
12.7533815648139

> <r_psp_Complex_Energy>
-34120.6712844944

> <r_psp_Complex_Coulomb>
-26480.7397486026

> <r_psp_Complex_Covalent>
4429.59365437478

> <r_psp_Complex_Hbond>
-550.476718156736

> <r_psp_Complex_Lipo>
-2177.67072748561

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5189.84313076342

> <r_psp_Complex_vdW>
-4055.28207987323

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-52.8112327766503

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.40955342279995

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.379113073554549

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.3595355827583

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
27.0666215424098

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-49.7294513718271

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.6465763072882

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.4698644609323

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.75719821843557

> <r_i_glide_lipo>
-4.73646277991821

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.81367525494844

> <r_i_glide_erotb>
1.13778871432037

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2220

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   341.452

> <r_qp_dipole>
     5.851

> <r_qp_SASA>
   661.129

> <r_qp_FOSA>
   395.204

> <r_qp_FISA>
    98.761

> <r_qp_PISA>
   167.164

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1169.807

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     5.200

> <r_qp_dip^2/V>
   0.0292623

> <r_qp_ACxDN^.5/SA>
   0.0157307

> <r_qp_glob>
   0.8121230

> <r_qp_QPpolrz>
    37.763

> <r_qp_QPlogPC16>
    11.869

> <r_qp_QPlogPoct>
    21.003

> <r_qp_QPlogPw>
    12.555

> <r_qp_QPlogPo/w>
     2.878

> <r_qp_QPlogS>
    -3.630

> <r_qp_CIQPlogS>
    -3.103

> <r_qp_QPlogHERG>
    -6.095

> <r_qp_QPPCaco>
   285.924

> <r_qp_QPlogBB>
    -0.458

> <r_qp_QPPMDCK>
   141.417

> <r_qp_QPlogKp>
    -4.141

> <r_qp_IP(eV)>
     8.364

> <r_qp_EA(eV)>
     0.419

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.269

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    87.759

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    83.774

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00578356227854673

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,302585703
                    3D
 Structure written by MMmdl.
 52 55  0  0  1  0            999 V2000
   -3.4245   -1.4587    0.1083 C   0  0  0  0  0  0
   -2.2736   -0.6634    0.0825 C   0  0  0  0  0  0
   -0.9604   -1.2129    0.0964 C   0  0  0  0  0  0
   -0.8239   -2.6123    0.1416 C   0  0  0  0  0  0
   -1.9676   -3.4081    0.1705 C   0  0  0  0  0  0
   -3.2383   -2.8403    0.1533 C   0  0  0  0  0  0
   -0.0263   -0.1146    0.0552 C   0  0  0  0  0  0
   -0.7930    1.0638    0.0369 C   0  0  0  0  0  0
   -2.1218    0.7018    0.0418 N   0  0  0  0  0  0
   -0.4022    2.4604   -0.0193 C   0  0  0  0  0  0
    0.9234    2.6830    0.0479 N   0  0  0  0  0  0
   -1.2404    3.3601   -0.1137 O   0  0  0  0  0  0
    1.5903    3.9823   -0.0255 C   0  0  0  0  0  0
    3.0272    3.9485    0.5490 C   0  0  0  0  0  0
    3.7644    5.2988    0.4546 C   0  0  0  0  0  0
    3.7270    5.8830   -0.9668 C   0  0  0  0  0  0
    2.2831    6.0108   -1.4783 C   0  0  0  0  0  0
    1.5180    4.6741   -1.4130 C   0  0  0  0  0  0
   -4.4162   -1.0310    0.0956 H   0  0  0  0  0  0
    0.1535   -3.0716    0.1552 H   0  0  0  0  0  0
   -1.8668   -4.4830    0.2066 H   0  0  0  0  0  0
   -4.1029   -3.4875    0.1760 H   0  0  0  0  0  0
   -2.8580    1.3931    0.0202 H   0  0  0  0  0  0
    1.5314    1.8766    0.0400 H   0  0  0  0  0  0
    1.0460    4.6426    0.6545 H   0  0  0  0  0  0
    3.0098    3.6189    1.5890 H   0  0  0  0  0  0
    3.6102    3.2110   -0.0059 H   0  0  0  0  0  0
    3.3097    6.0076    1.1486 H   0  0  0  0  0  0
    4.7987    5.1792    0.7794 H   0  0  0  0  0  0
    4.2143    6.8588   -0.9809 H   0  0  0  0  0  0
    4.3000    5.2447   -1.6411 H   0  0  0  0  0  0
    1.7547    6.7575   -0.8835 H   0  0  0  0  0  0
    2.2844    6.3861   -2.5026 H   0  0  0  0  0  0
    1.9459    4.0046   -2.1614 H   0  0  0  0  0  0
    0.4799    4.8453   -1.7008 H   0  0  0  0  0  0
    0.6750    0.9486   -2.9196 O   0  0  0  0  0  0
    1.7375    0.1003   -3.2942 C   0  0  0  0  0  0
    2.7263   -0.1404   -2.1375 C   0  0  0  0  0  0
    2.1689   -0.9410   -0.9378 C   0  0  1  0  0  0
    3.2008   -1.2827    0.1260 C   0  0  0  0  0  0
    2.1742   -0.7780    1.1220 C   0  0  0  0  0  0
    1.3500   -0.2267    0.0469 N   0  0  0  0  0  0
    1.6597   -1.8265   -1.3234 H   0  0  0  0  0  0
    0.0728    1.0317   -3.6627 H   0  0  0  0  0  0
    1.2892   -0.8458   -3.5992 H   0  0  0  0  0  0
    2.2476    0.5085   -4.1670 H   0  0  0  0  0  0
    3.5690   -0.6986   -2.5473 H   0  0  0  0  0  0
    3.1430    0.8109   -1.8017 H   0  0  0  0  0  0
    3.4313   -2.3451    0.2114 H   0  0  0  0  0  0
    4.1141   -0.6857    0.0946 H   0  0  0  0  0  0
    1.6634   -1.5597    1.6868 H   0  0  0  0  0  0
    2.5397   -0.0093    1.8039 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 45  1  0  0  0
 37 46  1  0  0  0
 38 39  1  0  0  0
 38 47  1  0  0  0
 38 48  1  0  0  0
 39 42  1  0  0  0
 39 40  1  0  0  0
 39 43  1  0  0  0
 40 41  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
 41 42  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
M  END
> <s_m_entry_id>
7619

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34124.6930227536

> <r_psp_Prime_Solv_GB>
-5191.69626825325

> <r_psp_Prime_Coulomb>
-26478.9584648298

> <r_psp_Prime_vdW>
-4048.90029304698

> <r_psp_Prime_Covalent>
4419.04031146114

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2177.74289417525

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.182879921911

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.856017563084

> <r_psp_Prime_Bond_SGB>
49977.7772084305

> <r_psp_Prime_Angle_Covalent>
2225.13913062898

> <r_psp_Prime_Angle_SGB>
-21655.4872374555

> <r_psp_Prime_Torsion_Covalent>
1726.04516326908

> <r_psp_Prime_NB14_LJ>
4239.33959480125

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25535.5563587071

> <r_psp_Prime_NB14_SGB>
-15617.0257500874

> <r_psp_Prime_NBShort_LJ>
-7873.36634190746

> <r_psp_Prime_NBShort_Lipo>
-2177.74289417525

> <r_psp_Prime_NBShort_Elec>
-53033.4279844796

> <r_psp_Prime_NBShort_SGB>
18016.7558542055

> <r_psp_Prime_NBLong_LJ>
-414.87354594076

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.91316094273

> <r_psp_Prime_NBLong_SGB>
-1166.75703412645

> <r_psp_Prime_Self_SGB>
-34746.95930922

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
543

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W09IXVtDSDJdW0NIMl1bQ0BIXTFbQ0gyXVtDSDJdTjFjKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0150

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0150

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
27.909315

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,302585703-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1030

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.54619506257752

> <r_i_glide_ligand_efficiency>
-0.301847802503101

> <r_i_glide_ligand_efficiency_sa>
-0.882608327812639

> <r_i_glide_ligand_efficiency_ln>
-1.78867437104842

> <r_i_glide_gscore>
-7.54619506257752

> <r_i_glide_evdw>
-39.1864433288574

> <r_i_glide_ecoul>
-0.693217098712921

> <r_i_glide_energy>
-39.8796604275703

> <r_i_glide_einternal>
3.55579090118408

> <r_i_glide_emodel>
-53.4710274239552

> <i_i_glide_confnum>
220

> <i_i_glide_posenum>
295

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
302585703

> <s_rge_R1_s_m_title>
302585703

> <s_rge_R1_s_m_entry_id>
16783

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.433

> <s_rge_R1_s_m_smiles>
[*]N1CCC1CCO

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
329

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
433

> <r_rge_R1_r_sd_MW>
101.1469

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
32.26

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.7831

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCCC1CCN1

> <i_rge_R1_i_sd_canvasUID>
378

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCCC1CCN1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
1d7cd2e8d0af5477a6b699bd0bdfbaa400abeda29e929472282450cd

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-37.3516316307141

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-3.53087351913928

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.36465789826707

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0852748387297879

> <r_psp_MMGBSA_dG_Bind_Lipo>
-25.320331760473

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
25.3147104018017

> <r_psp_MMGBSA_dG_Bind_vdW>
-37.0945198123536

> <r_psp_Lig_Strain_Energy>
7.915463932102

> <r_psp_Lig_Strain_Coulomb>
0.486561663927258

> <r_psp_Lig_Strain_Covalent>
3.36485876638005

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0109464361575653

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.461323165263877

> <r_psp_Lig_Strain_vdW>
3.59177390037325

> <r_psp_Ligand_Energy>
7.90964961090393

> <r_psp_Ligand_Coulomb>
-16.5117773676685

> <r_psp_Ligand_Covalent>
25.2691277414595

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.89793007729562

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-10.4591982924581

> <r_psp_Ligand_vdW>
11.5094276068667

> <r_psp_Complex_Energy>
-34124.6930227536

> <r_psp_Complex_Coulomb>
-26478.9584648298

> <r_psp_Complex_Covalent>
4419.04031146114

> <r_psp_Complex_Hbond>
-550.182879921911

> <r_psp_Complex_Lipo>
-2177.74289417525

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5191.69626825325

> <r_psp_Complex_vdW>
-4048.90029304698

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-45.2670955627618

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.01743518310468

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0852748387295605

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-25.3312781966256

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
24.8533872365388

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-40.6862937127316

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.49406526522856

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.24109789784285

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.85345603455418

> <r_i_glide_lipo>
-4.422214175681

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.03592362506417

> <r_i_glide_erotb>
0.975247469417461

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2243

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   341.452

> <r_qp_dipole>
     4.771

> <r_qp_SASA>
   607.133

> <r_qp_FOSA>
   371.324

> <r_qp_FISA>
    76.785

> <r_qp_PISA>
   159.023

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1118.782

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     4.200

> <r_qp_dip^2/V>
   0.0203449

> <r_qp_ACxDN^.5/SA>
   0.0119819

> <r_qp_glob>
   0.8584436

> <r_qp_QPpolrz>
    36.928

> <r_qp_QPlogPC16>
    10.988

> <r_qp_QPlogPoct>
    18.697

> <r_qp_QPlogPw>
    10.212

> <r_qp_QPlogPo/w>
     3.835

> <r_qp_QPlogS>
    -4.702

> <r_qp_CIQPlogS>
    -4.597

> <r_qp_QPlogHERG>
    -4.581

> <r_qp_QPPCaco>
  1852.444

> <r_qp_QPlogBB>
    -0.433

> <r_qp_QPPMDCK>
   963.276

> <r_qp_QPlogKp>
    -1.894

> <r_qp_IP(eV)>
     8.273

> <r_qp_EA(eV)>
     0.338

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.495

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    68.170

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.0864486251316823

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,303203871
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
   -3.4087   -1.4669    0.0294 C   0  0  0  0  0  0
   -2.2567   -0.6727    0.0177 C   0  0  0  0  0  0
   -0.9448   -1.2228    0.0679 C   0  0  0  0  0  0
   -0.8106   -2.6219    0.1254 C   0  0  0  0  0  0
   -1.9552   -3.4166    0.1377 C   0  0  0  0  0  0
   -3.2248   -2.8479    0.0921 C   0  0  0  0  0  0
   -0.0094   -0.1247    0.0454 C   0  0  0  0  0  0
   -0.7734    1.0529   -0.0244 C   0  0  0  0  0  0
   -2.1024    0.6917   -0.0431 N   0  0  0  0  0  0
   -0.3789    2.4471   -0.1090 C   0  0  0  0  0  0
    0.9436    2.6720   -0.0012 N   0  0  0  0  0  0
   -1.2123    3.3439   -0.2568 O   0  0  0  0  0  0
    1.6141    3.9698   -0.0753 C   0  0  0  0  0  0
    3.0366    3.9419    0.5343 C   0  0  0  0  0  0
    3.7746    5.2919    0.4457 C   0  0  0  0  0  0
    3.7713    5.8630   -0.9815 C   0  0  0  0  0  0
    2.3395    5.9879   -1.5266 C   0  0  0  0  0  0
    1.5730    4.6516   -1.4692 C   0  0  0  0  0  0
   -4.3998   -1.0389   -0.0080 H   0  0  0  0  0  0
    0.1660   -3.0818    0.1604 H   0  0  0  0  0  0
   -1.8557   -4.4912    0.1837 H   0  0  0  0  0  0
   -4.0904   -3.4941    0.1043 H   0  0  0  0  0  0
   -2.8374    1.3824   -0.0970 H   0  0  0  0  0  0
    1.5507    1.8662    0.0458 H   0  0  0  0  0  0
    1.0532    4.6370    0.5842 H   0  0  0  0  0  0
    2.9941    3.6223    1.5766 H   0  0  0  0  0  0
    3.6335    3.2000    0.0007 H   0  0  0  0  0  0
    3.3014    6.0059    1.1215 H   0  0  0  0  0  0
    4.8007    5.1776    0.7973 H   0  0  0  0  0  0
    4.2602    6.8378   -0.9930 H   0  0  0  0  0  0
    4.3586    5.2178   -1.6370 H   0  0  0  0  0  0
    1.7979    6.7386   -0.9489 H   0  0  0  0  0  0
    2.3641    6.3568   -2.5528 H   0  0  0  0  0  0
    2.0187    3.9776   -2.2026 H   0  0  0  0  0  0
    0.5420    4.8211   -1.7825 H   0  0  0  0  0  0
    2.7468    0.1310   -2.0273 C   0  0  0  0  0  0
    2.2136   -0.8298   -0.9533 C   0  0  1  0  0  0
    3.2283   -1.2728    0.0889 C   0  0  0  0  0  0
    2.1713   -0.8900    1.1103 C   0  0  0  0  0  0
    1.3660   -0.2356    0.0791 N   0  0  0  0  0  0
    1.7197   -1.6663   -1.4517 H   0  0  0  0  0  0
    3.4668   -0.3688   -2.6755 H   0  0  0  0  0  0
    3.2414    0.9963   -1.5836 H   0  0  0  0  0  0
    1.9358    0.5017   -2.6549 H   0  0  0  0  0  0
    3.4704   -2.3357    0.0649 H   0  0  0  0  0  0
    4.1342   -0.6662    0.1427 H   0  0  0  0  0  0
    1.6593   -1.7330    1.5768 H   0  0  0  0  0  0
    2.5110   -0.1947    1.8787 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 40  1  0  0  0
 37 38  1  0  0  0
 37 41  1  0  0  0
 38 39  1  0  0  0
 38 45  1  0  0  0
 38 46  1  0  0  0
 39 40  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
M  END
> <s_m_entry_id>
7849

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34101.6125904845

> <r_psp_Prime_Solv_GB>
-5192.77076426331

> <r_psp_Prime_Coulomb>
-26478.1656508052

> <r_psp_Prime_vdW>
-4029.10637806659

> <r_psp_Prime_Covalent>
4424.73992128132

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.42009722932

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.098617659384

> <r_psp_Prime_Packing>
-57.3831121817067

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.211949643963

> <r_psp_Prime_Bond_SGB>
49968.3047580925

> <r_psp_Prime_Angle_Covalent>
2228.61588617284

> <r_psp_Prime_Angle_SGB>
-21653.8922293944

> <r_psp_Prime_Torsion_Covalent>
1727.91208546452

> <r_psp_Prime_NB14_LJ>
4241.35960517536

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25550.0990569666

> <r_psp_Prime_NB14_SGB>
-15622.4729842068

> <r_psp_Prime_NBShort_LJ>
-7855.48772733041

> <r_psp_Prime_NBShort_Lipo>
-2178.42009722932

> <r_psp_Prime_NBShort_Elec>
-53044.2382416096

> <r_psp_Prime_NBShort_SGB>
18020.2018108567

> <r_psp_Prime_NBLong_LJ>
-414.978255911542

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1015.97353383772

> <r_psp_Prime_NBLong_SGB>
-1166.41305949504

> <r_psp_Prime_Self_SGB>
-34738.4990601163

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
773

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4zW0NIMl1bQ0gyXVtDQEBIXTNbQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0266

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0266

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
26.318667

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,303203871-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1820

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.18985481613395

> <r_i_glide_ligand_efficiency>
-0.356080644179737

> <r_i_glide_ligand_efficiency_sa>
-1.01264598508865

> <r_i_glide_ligand_efficiency_ln>
-1.9803811560389

> <r_i_glide_gscore>
-8.18985481613395

> <r_i_glide_evdw>
-32.4633903503418

> <r_i_glide_ecoul>
-0.930552661418915

> <r_i_glide_energy>
-33.3939430117607

> <r_i_glide_einternal>
3.33502101898193

> <r_i_glide_emodel>
-40.2696882475775

> <i_i_glide_confnum>
87

> <i_i_glide_posenum>
299

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
303203871

> <s_rge_R1_s_m_title>
303203871

> <s_rge_R1_s_m_entry_id>
17522

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.797

> <s_rge_R1_s_m_smiles>
[*]N1CCC1C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
655

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
797

> <r_rge_R1_r_sd_MW>
71.121

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
5

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
12.03

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.0427

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC1CCN1

> <i_rge_R1_i_sd_canvasUID>
738

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC1CCN1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
36af53dff87d416f9707d655e27d30d02c99a53d247532383c6a310c

> <i_psp_number_heavy_atoms>
23

> <r_psp_MMGBSA_dG_Bind>
-19.7901038034688

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.05183147154094

> <r_psp_MMGBSA_dG_Bind_Covalent>
9.13687508994917

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00101257620292472

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.2306762763119

> <r_psp_MMGBSA_dG_Bind_Packing>
-1.53846975449781

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
22.2392925123822

> <r_psp_MMGBSA_dG_Bind_vdW>
-17.3442813271595

> <r_psp_Lig_Strain_Energy>
15.6145673263271

> <r_psp_Lig_Strain_Coulomb>
-0.460137237670494

> <r_psp_Lig_Strain_Covalent>
9.13707595806194

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.100141346207392

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.394626054245194

> <r_psp_Lig_Strain_vdW>
6.64314389789782

> <r_psp_Ligand_Energy>
13.4285540527239

> <r_psp_Ligand_Coulomb>
-13.1980053906733

> <r_psp_Ligand_Covalent>
25.196520369965

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.66478861552637

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-8.45827641309894

> <r_psp_Ligand_vdW>
11.5531041020575

> <r_psp_Complex_Energy>
-34101.6125904845

> <r_psp_Complex_Coulomb>
-26478.1656508052

> <r_psp_Complex_Covalent>
4424.73992128132

> <r_psp_Complex_Hbond>
-550.098617659384

> <r_psp_Complex_Lipo>
-2178.42009722932

> <r_psp_Complex_Packing>
-57.3831121817067

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5192.77076426331

> <r_psp_Complex_vdW>
-4029.10637806659

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-35.4046711297415

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.59169423390995

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00101257620269735

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.1305349300997

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-1.53846975449786

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
21.8446664581388

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-23.9874252250615

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-0.860439295802992

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.29065894370449

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-4.78542654641881

> <r_i_glide_lipo>
-4.65029397747132

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.54168434491815

> <r_i_glide_erotb>
0.764875922985445

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1601

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   311.426

> <r_qp_dipole>
     3.971

> <r_qp_SASA>
   578.759

> <r_qp_FOSA>
   356.393

> <r_qp_FISA>
    60.228

> <r_qp_PISA>
   162.138

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1058.306

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0149012

> <r_qp_ACxDN^.5/SA>
   0.0061088

> <r_qp_glob>
   0.8677768

> <r_qp_QPpolrz>
    36.464

> <r_qp_QPlogPC16>
    10.132

> <r_qp_QPlogPoct>
    16.122

> <r_qp_QPlogPw>
     7.575

> <r_qp_QPlogPo/w>
     4.426

> <r_qp_QPlogS>
    -5.358

> <r_qp_CIQPlogS>
    -4.709

> <r_qp_QPlogHERG>
    -4.445

> <r_qp_QPPCaco>
  2659.214

> <r_qp_QPlogBB>
    -0.090

> <r_qp_QPPMDCK>
  1423.830

> <r_qp_QPlogKp>
    -1.866

> <r_qp_IP(eV)>
     8.408

> <r_qp_EA(eV)>
     0.489

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.832

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    51.361

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.0185995310955969

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,303203871
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
   -3.4007   -1.4353    0.2880 C   0  0  0  0  0  0
   -2.2420   -0.6567    0.1922 C   0  0  0  0  0  0
   -0.9522   -1.2221   -0.0165 C   0  0  0  0  0  0
   -0.8475   -2.6208   -0.1246 C   0  0  0  0  0  0
   -1.9990   -3.4000   -0.0308 C   0  0  0  0  0  0
   -3.2466   -2.8164    0.1702 C   0  0  0  0  0  0
   -0.0022   -0.1372   -0.0625 C   0  0  0  0  0  0
   -0.7374    1.0479    0.1059 C   0  0  0  0  0  0
   -2.0602    0.7031    0.2737 N   0  0  0  0  0  0
   -0.3089    2.4292    0.2105 C   0  0  0  0  0  0
    0.9566    2.6635   -0.1834 N   0  0  0  0  0  0
   -1.0712    3.3097    0.6157 O   0  0  0  0  0  0
    1.6459    3.9536   -0.1525 C   0  0  0  0  0  0
    1.9562    4.4934    1.2692 C   0  0  0  0  0  0
    2.7282    5.8276    1.2683 C   0  0  0  0  0  0
    3.9812    5.7773    0.3794 C   0  0  0  0  0  0
    3.6316    5.3422   -1.0530 C   0  0  0  0  0  0
    2.8788    3.9977   -1.0869 C   0  0  0  0  0  0
   -4.3744   -0.9955    0.4473 H   0  0  0  0  0  0
    0.1118   -3.0924   -0.2780 H   0  0  0  0  0  0
   -1.9228   -4.4742   -0.1142 H   0  0  0  0  0  0
   -4.1182   -3.4510    0.2389 H   0  0  0  0  0  0
   -2.7728    1.4010    0.4332 H   0  0  0  0  0  0
    1.5270    1.8654   -0.4231 H   0  0  0  0  0  0
    0.9533    4.6769   -0.5907 H   0  0  0  0  0  0
    1.0353    4.6174    1.8405 H   0  0  0  0  0  0
    2.5590    3.7556    1.8015 H   0  0  0  0  0  0
    2.0692    6.6239    0.9184 H   0  0  0  0  0  0
    3.0077    6.0937    2.2884 H   0  0  0  0  0  0
    4.4648    6.7547    0.3635 H   0  0  0  0  0  0
    4.7070    5.0836    0.8067 H   0  0  0  0  0  0
    3.0172    6.1113   -1.5242 H   0  0  0  0  0  0
    4.5404    5.2729   -1.6519 H   0  0  0  0  0  0
    3.5778    3.2156   -0.7850 H   0  0  0  0  0  0
    2.5821    3.7761   -2.1132 H   0  0  0  0  0  0
    2.9400    0.0594    1.7396 C   0  0  0  0  0  0
    2.2957   -0.8815    0.7103 C   0  0  2  0  0  0
    3.2012   -1.3236   -0.4284 C   0  0  0  0  0  0
    2.0578   -0.9133   -1.3405 C   0  0  0  0  0  0
    1.3621   -0.2636   -0.2295 N   0  0  0  0  0  0
    1.8399   -1.7181    1.2438 H   0  0  0  0  0  0
    3.7123   -0.4561    2.3109 H   0  0  0  0  0  0
    2.1960    0.4301    2.4455 H   0  0  0  0  0  0
    3.3996    0.9254    1.2610 H   0  0  0  0  0  0
    4.1069   -0.7285   -0.5592 H   0  0  0  0  0  0
    3.4291   -2.3899   -0.4402 H   0  0  0  0  0  0
    2.3329   -0.2111   -2.1284 H   0  0  0  0  0  0
    1.4931   -1.7436   -1.7674 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 40  1  0  0  0
 37 38  1  0  0  0
 37 41  1  0  0  0
 38 39  1  0  0  0
 38 45  1  0  0  0
 38 46  1  0  0  0
 39 40  1  0  0  0
 39 47  1  0  0  0
 39 48  1  0  0  0
M  END
> <s_m_entry_id>
7857

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34111.2333279879

> <r_psp_Prime_Solv_GB>
-5195.365107588

> <r_psp_Prime_Coulomb>
-26479.9416388961

> <r_psp_Prime_vdW>
-4035.18809454973

> <r_psp_Prime_Covalent>
4425.52487922169

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2178.49362683482

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.105161937647

> <r_psp_Prime_Packing>
-57.2566858429473

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.919276713348

> <r_psp_Prime_Bond_SGB>
49970.4422820666

> <r_psp_Prime_Angle_Covalent>
2230.96408451771

> <r_psp_Prime_Angle_SGB>
-21655.6027748559

> <r_psp_Prime_Torsion_Covalent>
1726.64151799064

> <r_psp_Prime_NB14_LJ>
4237.8462054586

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25550.1734678688

> <r_psp_Prime_NB14_SGB>
-15621.5788374561

> <r_psp_Prime_NBShort_LJ>
-7857.99837894377

> <r_psp_Prime_NBShort_Lipo>
-2178.49362683482

> <r_psp_Prime_NBShort_Elec>
-53045.8958225092

> <r_psp_Prime_NBShort_SGB>
18019.7982421052

> <r_psp_Prime_NBLong_LJ>
-415.035921064555

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1015.78071574423

> <r_psp_Prime_NBLong_SGB>
-1168.79914396927

> <r_psp_Prime_Self_SGB>
-34739.6248754785

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
781

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4zW0NIMl1bQ0gyXVtDQEhdM1tDSDNdKWMoW25IXTIpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0266

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0266

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
26.277111

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,303203871-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1821

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-7.9609803199172

> <r_i_glide_ligand_efficiency>
-0.346129579126835

> <r_i_glide_ligand_efficiency_sa>
-0.984346479799921

> <r_i_glide_ligand_efficiency_ln>
-1.9250372275345

> <r_i_glide_gscore>
-7.9609803199172

> <r_i_glide_evdw>
-33.1168823242188

> <r_i_glide_ecoul>
0.0796033143997192

> <r_i_glide_energy>
-33.037279009819

> <r_i_glide_einternal>
12.5813245773315

> <r_i_glide_emodel>
-39.1003788020123

> <i_i_glide_confnum>
39

> <i_i_glide_posenum>
25

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
303203871

> <s_rge_R1_s_m_title>
303203871

> <s_rge_R1_s_m_entry_id>
17522

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.797

> <s_rge_R1_s_m_smiles>
[*]N1CCC1C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
655

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
797

> <r_rge_R1_r_sd_MW>
71.121

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
5

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
12.03

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.0427

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC1CCN1

> <i_rge_R1_i_sd_canvasUID>
738

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC1CCN1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
db3ca3edff9e903a37f413a254abc7e66f6d4052689e40b6f16a324d

> <i_psp_number_heavy_atoms>
23

> <r_psp_MMGBSA_dG_Bind>
-25.6030348764034

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.71677701423687

> <r_psp_MMGBSA_dG_Bind_Covalent>
12.5200236162491

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0075568544663156

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.4752071728772

> <r_psp_MMGBSA_dG_Bind_Packing>
-1.41204341573838

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
18.5109691182051

> <r_psp_MMGBSA_dG_Bind_vdW>
-22.0224431534543

> <r_psp_Lig_Strain_Energy>
14.4327209178964

> <r_psp_Lig_Strain_Coulomb>
-1.67683451880024

> <r_psp_Lig_Strain_Covalent>
12.5202244843614

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.309677956875948

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.721672512947833

> <r_psp_Lig_Strain_vdW>
3.1773363962633

> <r_psp_Ligand_Energy>
9.62074762230074

> <r_psp_Ligand_Coulomb>
-14.3090479388687

> <r_psp_Ligand_Covalent>
22.5983297840338

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.49378732445881

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-7.32429634361577

> <r_psp_Ligand_vdW>
10.1495494452102

> <r_psp_Complex_Energy>
-34111.2333279879

> <r_psp_Complex_Coulomb>
-26479.9416388961

> <r_psp_Complex_Covalent>
4425.52487922169

> <r_psp_Complex_Hbond>
-550.105161937647

> <r_psp_Complex_Lipo>
-2178.49362683482

> <r_psp_Complex_Packing>
-57.2566858429473

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5195.365107588

> <r_psp_Complex_vdW>
-4035.18809454973

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-40.035755794248

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-5.03994249547759

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.00755685446608823

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.1655292159962

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-1.41204341573843

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
17.7892966052586

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-25.1997795497223

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.11317542940884

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.66976314411326

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-6.19104598859921

> <r_i_glide_lipo>
-4.53261393845653

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.54933868539514

> <r_i_glide_erotb>
0.764875922985445

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1894

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   311.426

> <r_qp_dipole>
     3.920

> <r_qp_SASA>
   580.476

> <r_qp_FOSA>
   359.088

> <r_qp_FISA>
    59.237

> <r_qp_PISA>
   162.151

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1059.284

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0145031

> <r_qp_ACxDN^.5/SA>
   0.0060907

> <r_qp_glob>
   0.8657431

> <r_qp_QPpolrz>
    36.503

> <r_qp_QPlogPC16>
    10.128

> <r_qp_QPlogPoct>
    16.118

> <r_qp_QPlogPw>
     7.573

> <r_qp_QPlogPo/w>
     4.439

> <r_qp_QPlogS>
    -5.388

> <r_qp_CIQPlogS>
    -4.709

> <r_qp_QPlogHERG>
    -4.478

> <r_qp_QPPCaco>
  2717.418

> <r_qp_QPlogBB>
    -0.084

> <r_qp_QPPMDCK>
  1457.544

> <r_qp_QPlogKp>
    -1.848

> <r_qp_IP(eV)>
     8.405

> <r_qp_EA(eV)>
     0.484

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.834

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    51.405

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
19

> <i_qp_#in34>
4

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
23

> <r_qp_Jm>
0.0180757008881322

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,303223694
                    3D
 Structure written by MMmdl.
 54 57  0  0  1  0            999 V2000
    2.4269   -4.1917   -2.9670 C   0  0  0  0  0  0
    2.6352   -3.0692   -2.1579 C   0  0  0  0  0  0
    1.5678   -2.3440   -1.5483 C   0  0  0  0  0  0
    0.2536   -2.7955   -1.7835 C   0  0  0  0  0  0
    0.0421   -3.9119   -2.5894 C   0  0  0  0  0  0
    1.1076   -4.5929   -3.1671 C   0  0  0  0  0  0
    2.1716   -1.2625   -0.7939 C   0  0  0  0  0  0
    3.5567   -1.3576   -0.9723 C   0  0  0  0  0  0
    3.8011   -2.4472   -1.7813 N   0  0  0  0  0  0
    4.6058   -0.5219   -0.4118 C   0  0  0  0  0  0
    5.8526   -0.7816   -0.8574 N   0  0  0  0  0  0
    4.3508    0.3674    0.4025 O   0  0  0  0  0  0
    7.0732   -0.0931   -0.4309 C   0  0  0  0  0  0
    7.5071   -0.3782    1.0320 C   0  0  0  0  0  0
    8.8199    0.3216    1.4351 C   0  0  0  0  0  0
    9.9537    0.0595    0.4311 C   0  0  0  0  0  0
    9.5375    0.4560   -0.9944 C   0  0  0  0  0  0
    8.2378   -0.2435   -1.4396 C   0  0  0  0  0  0
    3.2457   -4.7307   -3.4204 H   0  0  0  0  0  0
   -0.5982   -2.2993   -1.3492 H   0  0  0  0  0  0
   -0.9665   -4.2555   -2.7673 H   0  0  0  0  0  0
    0.9071   -5.4557   -3.7855 H   0  0  0  0  0  0
    4.7382   -2.7188   -2.0403 H   0  0  0  0  0  0
    5.9863   -1.5703   -1.4726 H   0  0  0  0  0  0
    6.8407    0.9750   -0.4535 H   0  0  0  0  0  0
    6.7212   -0.0839    1.7287 H   0  0  0  0  0  0
    7.6480   -1.4535    1.1532 H   0  0  0  0  0  0
    8.6462    1.3963    1.5104 H   0  0  0  0  0  0
    9.1226   -0.0055    2.4305 H   0  0  0  0  0  0
   10.8460    0.6134    0.7256 H   0  0  0  0  0  0
   10.2277   -0.9965    0.4535 H   0  0  0  0  0  0
    9.4002    1.5374   -1.0425 H   0  0  0  0  0  0
   10.3416    0.2227   -1.6932 H   0  0  0  0  0  0
    8.4579   -1.3047   -1.5684 H   0  0  0  0  0  0
    7.9410    0.1390   -2.4174 H   0  0  0  0  0  0
   -1.6272    1.6035    1.2092 C   0  0  0  0  0  0
   -0.5212    1.2421    0.1954 C   0  0  0  0  0  0
    0.4167    2.4321   -0.1067 C   0  0  0  0  0  0
    0.0708   -0.1689    0.2204 C   0  0  1  0  0  0
   -0.4783   -1.1962    1.2352 C   0  0  0  0  0  0
   -0.8478    0.2894   -0.9205 C   0  0  0  0  0  0
    1.4958   -0.3186   -0.0484 N   0  0  0  0  0  0
   -1.1999    1.8262    2.1871 H   0  0  0  0  0  0
   -2.3589    0.8078    1.3444 H   0  0  0  0  0  0
   -2.1810    2.4834    0.8805 H   0  0  0  0  0  0
    1.1546    2.2004   -0.8757 H   0  0  0  0  0  0
    0.9610    2.7356    0.7879 H   0  0  0  0  0  0
   -0.1490    3.2939   -0.4618 H   0  0  0  0  0  0
   -1.5633   -1.2878    1.1942 H   0  0  0  0  0  0
   -0.2047   -0.9170    2.2530 H   0  0  0  0  0  0
   -0.0754   -2.1933    1.0555 H   0  0  0  0  0  0
   -1.8612   -0.1075   -0.9864 H   0  0  0  0  0  0
   -0.4203    0.4721   -1.9072 H   0  0  0  0  0  0
    2.0391    0.3350    0.4979 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 38 46  1  0  0  0
 38 47  1  0  0  0
 38 48  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 42  1  0  0  0
 40 49  1  0  0  0
 40 50  1  0  0  0
 40 51  1  0  0  0
 41 52  1  0  0  0
 41 53  1  0  0  0
 42 54  1  0  0  0
M  END
> <s_m_entry_id>
7960

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34130.5032289975

> <r_psp_Prime_Solv_GB>
-5186.94493031679

> <r_psp_Prime_Coulomb>
-26493.7484256203

> <r_psp_Prime_vdW>
-4048.59852562354

> <r_psp_Prime_Covalent>
4425.1641962929

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.9852379563

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.137771785887

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.781210374601

> <r_psp_Prime_Bond_SGB>
49975.8551851371

> <r_psp_Prime_Angle_Covalent>
2224.21233398044

> <r_psp_Prime_Angle_SGB>
-21659.4243616551

> <r_psp_Prime_Torsion_Covalent>
1733.17065193785

> <r_psp_Prime_NB14_LJ>
4241.0095415297

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25526.3157473734

> <r_psp_Prime_NB14_SGB>
-15616.579997787

> <r_psp_Prime_NBShort_LJ>
-7874.69465834464

> <r_psp_Prime_NBShort_Lipo>
-2179.9852379563

> <r_psp_Prime_NBShort_Elec>
-53037.6699917185

> <r_psp_Prime_NBShort_SGB>
18020.291532077

> <r_psp_Prime_NBLong_LJ>
-414.913408808603

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.60581872471

> <r_psp_Prime_NBLong_SGB>
-1162.62321316471

> <r_psp_Prime_Self_SGB>
-34744.464074924

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
884

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtOSF1bQ0BdKFtDSDNdKShbQ0gyXTMpQzMoW0NIM10pW0NIM10pYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
39.214844

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,303223694-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1039

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-8.49161815743441

> <r_i_glide_ligand_efficiency>
-0.339664726297376

> <r_i_glide_ligand_efficiency_sa>
-0.993185683673099

> <r_i_glide_ligand_efficiency_ln>
-2.0127679765734

> <r_i_glide_gscore>
-8.49161815743441

> <r_i_glide_evdw>
-41.606273651123

> <r_i_glide_ecoul>
-0.834138572216034

> <r_i_glide_energy>
-42.4404122233391

> <r_i_glide_einternal>
3.51545286178589

> <r_i_glide_emodel>
-59.1361261777367

> <i_i_glide_confnum>
52

> <i_i_glide_posenum>
201

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
303223694

> <s_rge_R1_s_m_title>
303223694

> <s_rge_R1_s_m_entry_id>
16789

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.436

> <s_rge_R1_s_m_smiles>
[*]NC(C)(C1)C1(C)C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
332

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
436

> <r_rge_R1_r_sd_MW>
99.1741

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.02

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.6401

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC1(C)C(C)(C1)N

> <i_rge_R1_i_sd_canvasUID>
381

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC1(C)C(C)(C1)N

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
e59327f97b5bfde33825cf24bb1321ad22614690a5dc3350f2e42445

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-37.8064157677654

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.34168173090438

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.09138835276735

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0401667027061876

> <r_psp_MMGBSA_dG_Bind_Lipo>
-27.0969854731215

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
27.064902083981

> <r_psp_MMGBSA_dG_Bind_vdW>
-37.4838722976974

> <r_psp_Lig_Strain_Energy>
8.9146805718524

> <r_psp_Lig_Strain_Coulomb>
0.041945146717552

> <r_psp_Lig_Strain_Covalent>
4.09158922088274

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.123671659469366

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.151404485807916

> <r_psp_Lig_Strain_vdW>
4.75341337791355

> <r_psp_Ligand_Energy>
2.5542275040913

> <r_psp_Ligand_Coulomb>
-30.4909299463881

> <r_psp_Ligand_Covalent>
30.666282118718

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.36362014570283

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-7.45805203818399

> <r_psp_Ligand_vdW>
12.2005475156482

> <r_psp_Complex_Energy>
-34130.5032289975

> <r_psp_Complex_Coulomb>
-26493.7484256203

> <r_psp_Complex_Covalent>
4425.1641962929

> <r_psp_Complex_Hbond>
-550.137771785887

> <r_psp_Complex_Lipo>
-2179.9852379563

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5186.94493031679

> <r_psp_Complex_vdW>
-4048.59852562354

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-46.7210963395628

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.3836268776613

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.00020086811400688

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0401667027059602

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.9733138136471

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
26.9134975981751

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-42.2372856756156

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.51225663071062

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.26838494606593

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.96125350381615

> <r_i_glide_lipo>
-5.17084090474823

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.93644144048306

> <r_i_glide_erotb>
0.821098656185444

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1087

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   339.480

> <r_qp_dipole>
     3.396

> <r_qp_SASA>
   665.092

> <r_qp_FOSA>
   464.287

> <r_qp_FISA>
    49.537

> <r_qp_PISA>
   151.268

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1186.808

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     2.500

> <r_qp_dip^2/V>
   0.0097202

> <r_qp_ACxDN^.5/SA>
   0.0053159

> <r_qp_glob>
   0.8150861

> <r_qp_QPpolrz>
    40.218

> <r_qp_QPlogPC16>
    11.116

> <r_qp_QPlogPoct>
    17.076

> <r_qp_QPlogPw>
     7.195

> <r_qp_QPlogPo/w>
     4.764

> <r_qp_QPlogS>
    -5.369

> <r_qp_CIQPlogS>
    -4.234

> <r_qp_QPlogHERG>
    -5.972

> <r_qp_QPPCaco>
   837.605

> <r_qp_QPlogBB>
     0.224

> <r_qp_QPPMDCK>
   451.902

> <r_qp_QPlogKp>
    -3.578

> <r_qp_IP(eV)>
     7.337

> <r_qp_EA(eV)>
     0.141

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     1.086

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    57.663

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000383249122651316

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,303914592
                    3D
 Structure written by MMmdl.
 49 51  0  0  1  0            999 V2000
    3.2374    3.7505    3.1336 C   0  0  0  0  0  0
    2.8219    2.4825    2.7118 C   0  0  0  0  0  0
    2.4211    2.2123    1.3736 C   0  0  0  0  0  0
    2.4460    3.2666    0.4440 C   0  0  0  0  0  0
    2.8606    4.5310    0.8586 C   0  0  0  0  0  0
    3.2468    4.7641    2.1754 C   0  0  0  0  0  0
    2.0548    0.8203    1.2952 C   0  0  0  0  0  0
    2.2629    0.2805    2.5719 C   0  0  0  0  0  0
    2.7007    1.2974    3.3961 N   0  0  0  0  0  0
    2.0219   -1.0741    3.0341 C   0  0  0  0  0  0
    2.5087   -1.3579    4.2598 N   0  0  0  0  0  0
    1.4325   -1.8976    2.3327 O   0  0  0  0  0  0
    2.4034   -2.6457    4.9491 C   0  0  0  0  0  0
    3.4371   -2.8019    6.0910 C   0  0  0  0  0  0
    3.3311   -4.1415    6.8461 C   0  0  0  0  0  0
    1.8978   -4.4320    7.3192 C   0  0  0  0  0  0
    0.9048   -4.3844    6.1471 C   0  0  0  0  0  0
    0.9674   -3.0485    5.3803 C   0  0  0  0  0  0
    3.5391    3.9451    4.1523 H   0  0  0  0  0  0
    2.1466    3.1061   -0.5812 H   0  0  0  0  0  0
    2.8817    5.3437    0.1472 H   0  0  0  0  0  0
    3.5616    5.7570    2.4619 H   0  0  0  0  0  0
    2.8980    1.1434    4.3741 H   0  0  0  0  0  0
    2.9045   -0.6044    4.8016 H   0  0  0  0  0  0
    2.7003   -3.4025    4.2182 H   0  0  0  0  0  0
    4.4498   -2.6894    5.7005 H   0  0  0  0  0  0
    3.2860   -1.9992    6.8147 H   0  0  0  0  0  0
    3.6674   -4.9499    6.1951 H   0  0  0  0  0  0
    4.0097   -4.1393    7.7000 H   0  0  0  0  0  0
    1.8573   -5.4094    7.8015 H   0  0  0  0  0  0
    1.6057   -3.7042    8.0778 H   0  0  0  0  0  0
    1.1190   -5.2042    5.4597 H   0  0  0  0  0  0
   -0.1087   -4.5546    6.5125 H   0  0  0  0  0  0
    0.5635   -2.2696    6.0289 H   0  0  0  0  0  0
    0.3088   -3.1082    4.5130 H   0  0  0  0  0  0
   -2.7822    0.5722    1.1116 N   0  5  0  0  0  0
   -2.2500    1.1312   -0.0769 C   0  0  0  0  0  0
   -0.7279    1.3645    0.0084 C   0  0  0  0  0  0
    0.0301    0.0223    0.0487 N   0  3  0  0  0  0
    1.5656    0.1278    0.0318 C   0  0  0  0  0  0
   -3.5262    1.1970    1.4568 H   0  0  0  0  0  0
   -2.4788    0.5026   -0.9382 H   0  0  0  0  0  0
   -2.7321    2.0871   -0.2809 H   0  0  0  0  0  0
   -0.3482    1.8729   -0.8786 H   0  0  0  0  0  0
   -0.4356    1.9158    0.9032 H   0  0  0  0  0  0
    1.8099    0.6466   -0.8957 H   0  0  0  0  0  0
    1.8934   -0.9078   -0.0575 H   0  0  0  0  0  0
   -0.2539   -0.4822    0.8773 H   0  0  0  0  0  0
   -0.2597   -0.5239   -0.7496 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 41  1  0  0  0
 37 38  1  0  0  0
 37 42  1  0  0  0
 37 43  1  0  0  0
 38 39  1  0  0  0
 38 44  1  0  0  0
 38 45  1  0  0  0
 39 40  1  0  0  0
 39 48  1  0  0  0
 39 49  1  0  0  0
 40 46  1  0  0  0
 40 47  1  0  0  0
M  CHG  2  36  -1  39   1
M  END
> <s_m_entry_id>
8069

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34134.2481285074

> <r_psp_Prime_Solv_GB>
-5234.96516701867

> <r_psp_Prime_Coulomb>
-26435.7125895538

> <r_psp_Prime_vdW>
-4061.55084405346

> <r_psp_Prime_Covalent>
4417.50781369445

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2172.73050890992

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.544298678393

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.096734881359

> <r_psp_Prime_Bond_SGB>
49983.2535092945

> <r_psp_Prime_Angle_Covalent>
2225.19268911561

> <r_psp_Prime_Angle_SGB>
-21656.3617210961

> <r_psp_Prime_Torsion_Covalent>
1725.21838969748

> <r_psp_Prime_NB14_LJ>
4238.87406073863

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25584.2785088412

> <r_psp_Prime_NB14_SGB>
-15632.5247080638

> <r_psp_Prime_NBShort_LJ>
-7885.42980828357

> <r_psp_Prime_NBShort_Lipo>
-2172.73050890992

> <r_psp_Prime_NBShort_Elec>
-53070.2543153093

> <r_psp_Prime_NBShort_SGB>
18025.0359136239

> <r_psp_Prime_NBLong_LJ>
-414.995096508515

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1050.26321691435

> <r_psp_Prime_NBLong_SGB>
-1202.68904680847

> <r_psp_Prime_Self_SGB>
-34751.6791139687

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
993

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW05IXVtDSDJdW0NIMl1bTkgtXSljKFtuSF0yKUMoPU8pW05IXVtDSF0zW0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTM=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0005

> <r_epik_Ionization_Penalty_Charging>
  0.0005

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.000505280714471335

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
2

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
28.784469

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,303914592-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2472

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-8.10057884754583

> <r_i_glide_ligand_efficiency>
-0.35219908032808

> <r_i_glide_ligand_efficiency_sa>
-1.00160733383227

> <r_i_glide_ligand_efficiency_ln>
-1.95879341732456

> <r_i_glide_gscore>
-8.10057884754583

> <r_i_glide_evdw>
-45.4209480285645

> <r_i_glide_ecoul>
-1.5410498380661

> <r_i_glide_energy>
-46.9619978666306

> <r_i_glide_einternal>
12.7066879272461

> <r_i_glide_emodel>
-66.3866551375604

> <i_i_glide_confnum>
148

> <i_i_glide_posenum>
81

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
303914592

> <s_rge_R1_s_m_title>
303914592

> <s_rge_R1_s_m_entry_id>
18044

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.1029

> <s_rge_R1_s_m_smiles>
[*]CNCC[NH-]

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
853

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
1029

> <r_rge_R1_r_sd_MW>
73.117

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
5

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
12.03

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.3985

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
[NH-]CCNC

> <i_rge_R1_i_sd_canvasUID>
970

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
[NH-]CCNC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
f5303d8f4ccf7077c653f548c50e663f6efa9390224acba7f39bcea9

> <i_psp_number_heavy_atoms>
23

> <r_psp_MMGBSA_dG_Bind>
-39.6025640846565

> <r_psp_MMGBSA_dG_Bind_Coulomb>
33.8018746643465

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.2405620651698

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.446693595212082

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.1309838758643

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-7.46401854186479

> <r_psp_MMGBSA_dG_Bind_vdW>
-49.6033048011309

> <r_psp_Lig_Strain_Energy>
10.874615224739

> <r_psp_Lig_Strain_Coulomb>
2.61601291219368

> <r_psp_Lig_Strain_Covalent>
5.24076293328326

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0324434516138625

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.138006921648582

> <r_psp_Lig_Strain_vdW>
2.91227590922736

> <r_psp_Ligand_Energy>
0.605476311085312

> <r_psp_Ligand_Coulomb>
-10.598650275149

> <r_psp_Ligand_Covalent>
21.8607258078663

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.07489269657864

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-20.9493681142173

> <r_psp_Ligand_vdW>
11.367661589164

> <r_psp_Complex_Energy>
-34134.2481285074

> <r_psp_Complex_Coulomb>
-26435.7125895538

> <r_psp_Complex_Covalent>
4417.50781369445

> <r_psp_Complex_Hbond>
-550.544298678393

> <r_psp_Complex_Lipo>
-2172.73050890992

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5234.96516701867

> <r_psp_Complex_vdW>
-4061.55084405346

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-50.4771793093387

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
31.1858617521139

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.446693595211855

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.0985404242451

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-7.60202546351138

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-52.5155807103629

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.72185061237637

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.58277591856455

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.57625909186738

> <r_i_glide_lipo>
-4.57797100221291

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.12352661035902

> <r_i_glide_erotb>
1.12811594070116

> <r_i_glide_esite>
-0.0249922985369216

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1733

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,303914592
                    3D
 Structure written by MMmdl.
 49 51  0  0  1  0            999 V2000
   -3.4690    1.7411    0.0700 C   0  0  0  0  0  0
   -2.3983    0.8410    0.0369 C   0  0  0  0  0  0
   -1.0395    1.2673   -0.0027 C   0  0  0  0  0  0
   -0.7728    2.6484   -0.0050 C   0  0  0  0  0  0
   -1.8372    3.5472    0.0306 C   0  0  0  0  0  0
   -3.1547    3.0999    0.0666 C   0  0  0  0  0  0
   -0.2285    0.0749   -0.0355 C   0  0  0  0  0  0
   -1.0884   -1.0265    0.0072 C   0  0  0  0  0  0
   -2.3782   -0.5355    0.0308 N   0  0  0  0  0  0
   -0.7652   -2.4400   -0.0355 C   0  0  0  0  0  0
   -1.7766   -3.2694    0.2929 N   0  0  0  0  0  0
    0.3655   -2.8298   -0.3316 O   0  0  0  0  0  0
   -1.7092   -4.7320    0.3223 C   0  0  0  0  0  0
   -2.8227   -5.3706    1.1876 C   0  0  0  0  0  0
   -2.7813   -6.9112    1.2113 C   0  0  0  0  0  0
   -2.7359   -7.5124   -0.2025 C   0  0  0  0  0  0
   -1.5541   -6.9496   -1.0081 C   0  0  0  0  0  0
   -1.5646   -5.4092   -1.0672 C   0  0  0  0  0  0
   -4.4963    1.4083    0.0987 H   0  0  0  0  0  0
    0.2409    3.0191   -0.0306 H   0  0  0  0  0  0
   -1.6372    4.6089    0.0303 H   0  0  0  0  0  0
   -3.9545    3.8256    0.0934 H   0  0  0  0  0  0
   -3.1801   -1.1485    0.0442 H   0  0  0  0  0  0
   -2.6876   -2.8697    0.4605 H   0  0  0  0  0  0
   -0.7875   -4.9809    0.8547 H   0  0  0  0  0  0
   -2.7684   -4.9937    2.2101 H   0  0  0  0  0  0
   -3.7940   -5.0703    0.7909 H   0  0  0  0  0  0
   -1.9051   -7.2402    1.7722 H   0  0  0  0  0  0
   -3.6472   -7.2971    1.7505 H   0  0  0  0  0  0
   -2.6609   -8.5988   -0.1422 H   0  0  0  0  0  0
   -3.6707   -7.2986   -0.7230 H   0  0  0  0  0  0
   -0.6184   -7.2862   -0.5587 H   0  0  0  0  0  0
   -1.5672   -7.3586   -2.0193 H   0  0  0  0  0  0
   -2.4028   -5.1038   -1.6953 H   0  0  0  0  0  0
   -0.6564   -5.0687   -1.5661 H   0  0  0  0  0  0
    2.7298    0.1350    3.4310 N   0  5  0  0  0  0
    2.0526   -0.4095    2.3171 C   0  0  0  0  0  0
    1.9720    0.6126    1.1575 C   0  0  0  0  0  0
    1.2605    0.0173   -0.0889 N   0  3  2  0  0  0
    1.7914    0.6091   -1.4093 C   0  0  0  0  0  0
    2.1046    0.0755    4.2486 H   0  0  0  0  0  0
    2.5559   -1.3125    1.9700 H   0  0  0  0  0  0
    1.0460   -0.7184    2.6006 H   0  0  0  0  0  0
    1.4420    1.5280    1.4229 H   0  0  0  0  0  0
    2.9765    0.8788    0.8239 H   0  0  0  0  0  0
    1.2631    0.1093   -2.2225 H   0  0  0  0  0  0
    2.8587    0.3889   -1.4498 H   0  0  0  0  0  0
    1.6038    1.6827   -1.4023 H   0  0  0  0  0  0
    1.5534   -0.9502   -0.1103 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 41  1  0  0  0
 37 38  1  0  0  0
 37 42  1  0  0  0
 37 43  1  0  0  0
 38 39  1  0  0  0
 38 44  1  0  0  0
 38 45  1  0  0  0
 39 40  1  0  0  0
 39 49  1  0  0  0
 40 46  1  0  0  0
 40 47  1  0  0  0
 40 48  1  0  0  0
M  CHG  2  36  -1  39   1
M  END
> <s_m_entry_id>
8068

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34126.2801133765

> <r_psp_Prime_Solv_GB>
-5247.02020970502

> <r_psp_Prime_Coulomb>
-26428.5913246581

> <r_psp_Prime_vdW>
-4054.44737849693

> <r_psp_Prime_Covalent>
4423.25085062967

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2173.11439099472

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.105126163925

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.930223604577

> <r_psp_Prime_Bond_SGB>
49980.8652267693

> <r_psp_Prime_Angle_Covalent>
2228.00375449255

> <r_psp_Prime_Angle_SGB>
-21654.6741710524

> <r_psp_Prime_Torsion_Covalent>
1728.31687253255

> <r_psp_Prime_NB14_LJ>
4240.85995319971

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25565.8437517816

> <r_psp_Prime_NB14_SGB>
-15627.6373693868

> <r_psp_Prime_NBShort_LJ>
-7880.34906681893

> <r_psp_Prime_NBShort_Lipo>
-2173.11439099472

> <r_psp_Prime_NBShort_Elec>
-53050.7039184376

> <r_psp_Prime_NBShort_SGB>
18018.2626289314

> <r_psp_Prime_NBLong_LJ>
-414.958264877707

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1056.26884199796

> <r_psp_Prime_NBLong_SGB>
-1212.54962664273

> <r_psp_Prime_Self_SGB>
-34751.2868983238

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
992

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oW0NIM10pW0NIMl1bQ0gyXVtOSC1dKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_epik_Ionization_Penalty>
  0.0066

> <r_epik_Ionization_Penalty_Charging>
  0.0066

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.1997

> <r_epik_Charging_Adjusted_Penalty>
0.206284160829136

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
2

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
32.021204

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,303914592-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2471

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.06418681189691

> <r_i_glide_ligand_efficiency>
-0.350616817908561

> <r_i_glide_ligand_efficiency_sa>
-0.997107589988645

> <r_i_glide_ligand_efficiency_ln>
-1.94999349311992

> <r_i_glide_gscore>
-8.26388681189691

> <r_i_glide_evdw>
-37.7731513977051

> <r_i_glide_ecoul>
-0.62476122379303

> <r_i_glide_energy>
-38.3979126214981

> <r_i_glide_einternal>
5.08219337463379

> <r_i_glide_emodel>
-52.067922904388

> <i_i_glide_confnum>
69

> <i_i_glide_posenum>
365

> <r_i_glide_eff_state_penalty>
0.1997

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
303914592

> <s_rge_R1_s_m_title>
303914592

> <s_rge_R1_s_m_entry_id>
18043

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.1029

> <s_rge_R1_s_m_smiles>
[*]N(C)CC[NH-]

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
853

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
1029

> <r_rge_R1_r_sd_MW>
73.117

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
5

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
12.03

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.3985

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
[NH-]CCNC

> <i_rge_R1_i_sd_canvasUID>
970

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
[NH-]CCNC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
f4e01c1e1c5145831688f8cf911822a370e441bcd0b00a69433df6f6

> <i_psp_number_heavy_atoms>
23

> <r_psp_MMGBSA_dG_Bind>
-39.8009588112691

> <r_psp_MMGBSA_dG_Bind_Coulomb>
38.3237604742681

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.3782408539837

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.00752108074368607

> <r_psp_MMGBSA_dG_Bind_Lipo>
-21.5671148328129

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-19.7386439228931

> <r_psp_MMGBSA_dG_Bind_vdW>
-43.1896803029922

> <r_psp_Lig_Strain_Energy>
7.70891871627637

> <r_psp_Lig_Strain_Coulomb>
-1.17930509053209

> <r_psp_Lig_Strain_Covalent>
6.37844172209653

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0187786523045776

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.834348970800335

> <r_psp_Lig_Strain_vdW>
1.69421176621616

> <r_psp_Ligand_Energy>
8.77188616854372

> <r_psp_Ligand_Coulomb>
-7.99927118932493

> <r_psp_Ligand_Covalent>
26.4660839542764

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.02264382442983

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-20.7297854195344

> <r_psp_Ligand_vdW>
12.0575026475564

> <r_psp_Complex_Energy>
-34126.2801133765

> <r_psp_Complex_Coulomb>
-26428.5913246581

> <r_psp_Complex_Covalent>
4423.25085062967

> <r_psp_Complex_Hbond>
-550.105126163925

> <r_psp_Complex_Lipo>
-2173.11439099472

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5247.02020970502

> <r_psp_Complex_vdW>
-4054.44737849693

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-47.5098775274964

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
39.5030655647606

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0075210807434587

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-21.5483361805032

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-20.5729928936908

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-44.8838920692133

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.73047647005518

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.59571470508277

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.62423273570623

> <r_i_glide_lipo>
-4.92661577307606

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.29499590261761

> <r_i_glide_erotb>
0.940096617250963

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1777

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,303914592
                    3D
 Structure written by MMmdl.
 49 51  0  0  1  0            999 V2000
   -3.4690    1.7414   -0.0677 C   0  0  0  0  0  0
   -2.3982    0.8413   -0.0350 C   0  0  0  0  0  0
   -1.0393    1.2677    0.0033 C   0  0  0  0  0  0
   -0.7727    2.6488    0.0045 C   0  0  0  0  0  0
   -1.8371    3.5476   -0.0307 C   0  0  0  0  0  0
   -3.1547    3.1003   -0.0654 C   0  0  0  0  0  0
   -0.2284    0.0753    0.0363 C   0  0  0  0  0  0
   -1.0884   -1.0262   -0.0056 C   0  0  0  0  0  0
   -2.3782   -0.5352   -0.0285 N   0  0  0  0  0  0
   -0.7653   -2.4397    0.0380 C   0  0  0  0  0  0
   -1.7760   -3.2691   -0.2925 N   0  0  0  0  0  0
    0.3648   -2.8293    0.3366 O   0  0  0  0  0  0
   -1.7086   -4.7317   -0.3216 C   0  0  0  0  0  0
   -1.5669   -5.4090    1.0682 C   0  0  0  0  0  0
   -1.5560   -6.9494    1.0091 C   0  0  0  0  0  0
   -2.7357   -7.5124    0.2005 C   0  0  0  0  0  0
   -2.7780   -6.9110   -1.2133 C   0  0  0  0  0  0
   -2.8199   -5.3705   -1.1894 C   0  0  0  0  0  0
   -4.4962    1.4087   -0.0953 H   0  0  0  0  0  0
    0.2411    3.0193    0.0290 H   0  0  0  0  0  0
   -1.6372    4.6093   -0.0313 H   0  0  0  0  0  0
   -3.9546    3.8259   -0.0917 H   0  0  0  0  0  0
   -3.1801   -1.1482   -0.0412 H   0  0  0  0  0  0
   -2.6865   -2.8693   -0.4633 H   0  0  0  0  0  0
   -0.7855   -4.9803   -0.8520 H   0  0  0  0  0  0
   -0.6598   -5.0683    1.5691 H   0  0  0  0  0  0
   -2.4066   -5.1037    1.6944 H   0  0  0  0  0  0
   -0.6191   -7.2857    0.5618 H   0  0  0  0  0  0
   -1.5714   -7.3585    2.0202 H   0  0  0  0  0  0
   -2.6603   -8.5988    0.1403 H   0  0  0  0  0  0
   -3.6718   -7.2992    0.7189 H   0  0  0  0  0  0
   -1.9005   -7.2397   -1.7725 H   0  0  0  0  0  0
   -3.6429   -7.2970   -1.7545 H   0  0  0  0  0  0
   -3.7922   -5.0705   -0.7948 H   0  0  0  0  0  0
   -2.7635   -4.9932   -2.2118 H   0  0  0  0  0  0
    2.7267    0.1319   -3.4325 N   0  5  0  0  0  0
    2.0506   -0.4115   -2.3175 C   0  0  0  0  0  0
    1.9714    0.6116   -1.1586 C   0  0  0  0  0  0
    1.2607    0.0175    0.0887 N   0  3  1  0  0  0
    1.7927    0.6101    1.4082 C   0  0  0  0  0  0
    2.1003    0.0723   -4.2491 H   0  0  0  0  0  0
    1.0435   -0.7203   -2.5996 H   0  0  0  0  0  0
    2.5542   -1.3144   -1.9700 H   0  0  0  0  0  0
    2.9763    0.8782   -0.8262 H   0  0  0  0  0  0
    1.4411    1.5269   -1.4243 H   0  0  0  0  0  0
    1.2646    0.1116    2.2222 H   0  0  0  0  0  0
    1.6058    1.6838    1.4003 H   0  0  0  0  0  0
    2.8598    0.3894    1.4482 H   0  0  0  0  0  0
    1.5534   -0.9500    0.1106 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 41  1  0  0  0
 37 38  1  0  0  0
 37 42  1  0  0  0
 37 43  1  0  0  0
 38 39  1  0  0  0
 38 44  1  0  0  0
 38 45  1  0  0  0
 39 40  1  0  0  0
 39 49  1  0  0  0
 40 46  1  0  0  0
 40 47  1  0  0  0
 40 48  1  0  0  0
M  CHG  2  36  -1  39   1
M  END
> <s_m_entry_id>
8066

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34133.0045296064

> <r_psp_Prime_Solv_GB>
-5242.30413830662

> <r_psp_Prime_Coulomb>
-26430.3133457424

> <r_psp_Prime_vdW>
-4063.22555271164

> <r_psp_Prime_Covalent>
4421.36524306146

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2171.70857327919

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.565628640467

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
468.185953997285

> <r_psp_Prime_Bond_SGB>
49975.4900574878

> <r_psp_Prime_Angle_Covalent>
2224.6510522188

> <r_psp_Prime_Angle_SGB>
-21652.9260466736

> <r_psp_Prime_Torsion_Covalent>
1728.52823684538

> <r_psp_Prime_NB14_LJ>
4239.21472763877

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25565.9470476508

> <r_psp_Prime_NB14_SGB>
-15624.5760303244

> <r_psp_Prime_NBShort_LJ>
-7887.50385147246

> <r_psp_Prime_NBShort_Lipo>
-2171.70857327919

> <r_psp_Prime_NBShort_Elec>
-53048.2875316852

> <r_psp_Prime_NBShort_SGB>
18009.9117927012

> <r_psp_Prime_NBLong_LJ>
-414.936428877957

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1052.02713829193

> <r_psp_Prime_NBLong_SGB>
-1203.76611727738

> <r_psp_Prime_Self_SGB>
-34746.4377942202

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
990

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE4oW0NIM10pW0NIMl1bQ0gyXVtOSC1dKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_epik_Ionization_Penalty>
  0.0066

> <r_epik_Ionization_Penalty_Charging>
  0.0066

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.1997

> <r_epik_Charging_Adjusted_Penalty>
0.206284160829137

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
2

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
32.01965

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,303914592-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2470

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-7.36810410787748

> <r_i_glide_ligand_efficiency>
-0.320352352516412

> <r_i_glide_ligand_efficiency_sa>
-0.911039476287007

> <r_i_glide_ligand_efficiency_ln>
-1.78167438355902

> <r_i_glide_gscore>
-7.56780410787748

> <r_i_glide_evdw>
-38.3191719055176

> <r_i_glide_ecoul>
-1.22924315929413

> <r_i_glide_energy>
-39.5484150648117

> <r_i_glide_einternal>
4.08493423461914

> <r_i_glide_emodel>
-56.6963402424039

> <i_i_glide_confnum>
89

> <i_i_glide_posenum>
388

> <r_i_glide_eff_state_penalty>
0.1997

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
303914592

> <s_rge_R1_s_m_title>
303914592

> <s_rge_R1_s_m_entry_id>
18043

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.1029

> <s_rge_R1_s_m_smiles>
[*]N(C)CC[NH-]

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
853

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
1029

> <r_rge_R1_r_sd_MW>
73.117

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
5

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
12.03

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
-0.3985

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
[NH-]CCNC

> <i_rge_R1_i_sd_canvasUID>
970

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
[NH-]CCNC

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
cc1e5b6d76965ba7397fe5081928c910f89cf40376288d7f1da413cd

> <i_psp_number_heavy_atoms>
23

> <r_psp_MMGBSA_dG_Bind>
-44.8389261658958

> <r_psp_MMGBSA_dG_Bind_Coulomb>
34.9234170659583

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.94826434165407

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.468023557285733

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.2103108008155

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-13.0876915536837

> <r_psp_MMGBSA_dG_Bind_vdW>
-51.9445816616253

> <r_psp_Lig_Strain_Energy>
6.72264040585952

> <r_psp_Lig_Strain_Coulomb>
-1.78830730045648

> <r_psp_Lig_Strain_Covalent>
5.94846520976477

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.00256371279926926

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.743746568030389

> <r_psp_Lig_Strain_vdW>
1.81617221572155

> <r_psp_Ligand_Energy>
7.08543729325564

> <r_psp_Ligand_Coulomb>
-6.32094886538227

> <r_psp_Ligand_Covalent>
25.0104528984015

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-0.973630140892657

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-22.6646663903456

> <r_psp_Ligand_vdW>
12.0342297914748

> <r_psp_Complex_Energy>
-34133.0045296064

> <r_psp_Complex_Coulomb>
-26430.3133457424

> <r_psp_Complex_Covalent>
4421.36524306146

> <r_psp_Complex_Hbond>
-550.565628640467

> <r_psp_Complex_Lipo>
-2171.70857327919

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5242.30413830662

> <r_psp_Complex_vdW>
-4063.22555271164

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-51.5615665716978

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
36.7117243663743

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.468023557285505

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.2128745136097

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-13.8314381217124

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-53.7607538773514

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.94951852895199

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.92427779342799

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.8424589238173

> <r_i_glide_lipo>
-4.42211401096588

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.98544164499257

> <r_i_glide_erotb>
0.940096617250963

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2317

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,303923385
                    3D
 Structure written by MMmdl.
 55 57  0  0  1  0            999 V2000
    3.4041    3.0685   -3.4269 C   0  0  0  0  0  0
    2.9185    1.8945   -2.8404 C   0  0  0  0  0  0
    2.4023    1.8612   -1.5144 C   0  0  0  0  0  0
    2.3933    3.0493   -0.7646 C   0  0  0  0  0  0
    2.8802    4.2193   -1.3447 C   0  0  0  0  0  0
    3.3716    4.2254   -2.6476 C   0  0  0  0  0  0
    1.9809    0.5110   -1.2624 C   0  0  0  0  0  0
    2.2996   -0.2536   -2.3858 C   0  0  0  0  0  0
    2.8290    0.6088   -3.3264 N   0  0  0  0  0  0
    2.1056   -1.6726   -2.6014 C   0  0  0  0  0  0
    2.6309   -2.1582   -3.7452 N   0  0  0  0  0  0
    1.5170   -2.3707   -1.7755 O   0  0  0  0  0  0
    2.5642   -3.5507   -4.1941 C   0  0  0  0  0  0
    1.1494   -4.0393   -4.6053 C   0  0  0  0  0  0
    1.1223   -5.4937   -5.1153 C   0  0  0  0  0  0
    2.1678   -5.7484   -6.2130 C   0  0  0  0  0  0
    3.5778   -5.3590   -5.7406 C   0  0  0  0  0  0
    3.6458   -3.9010   -5.2448 C   0  0  0  0  0  0
    3.7950    3.0873   -4.4337 H   0  0  0  0  0  0
    2.0153    3.0611    0.2471 H   0  0  0  0  0  0
    2.8772    5.1370   -0.7748 H   0  0  0  0  0  0
    3.7417    5.1508   -3.0645 H   0  0  0  0  0  0
    3.1207    0.2889   -4.2385 H   0  0  0  0  0  0
    3.0391   -1.5074   -4.3993 H   0  0  0  0  0  0
    2.8325   -4.1592   -3.3264 H   0  0  0  0  0  0
    0.4541   -3.9442   -3.7703 H   0  0  0  0  0  0
    0.7735   -3.3960   -5.4027 H   0  0  0  0  0  0
    1.3051   -6.1711   -4.2796 H   0  0  0  0  0  0
    0.1267   -5.7366   -5.4885 H   0  0  0  0  0  0
    2.1514   -6.7991   -6.5052 H   0  0  0  0  0  0
    1.9089   -5.1784   -7.1066 H   0  0  0  0  0  0
    3.8865   -6.0283   -4.9360 H   0  0  0  0  0  0
    4.2939   -5.5087   -6.5496 H   0  0  0  0  0  0
    3.5212   -3.2483   -6.1105 H   0  0  0  0  0  0
    4.6406   -3.7048   -4.8417 H   0  0  0  0  0  0
    0.1116   -0.1014    2.5480 C   0  0  0  0  0  0
   -0.3799   -0.7789    1.2514 C   0  0  0  0  0  0
    0.0925   -2.2450    1.1918 C   0  0  0  0  0  0
    0.0071    0.0082   -0.0384 C   0  0  2  0  0  0
    1.4396    0.0602   -0.0850 O   0  0  0  0  0  0
   -0.6217    1.4283   -0.1592 C   0  0  0  0  0  0
   -2.1555    1.3810   -0.1844 N   0  3  0  0  0  0
   -0.3350   -0.5801   -0.8940 H   0  0  0  0  0  0
    1.1993   -0.0232    2.5725 H   0  0  0  0  0  0
   -0.1953   -0.6673    3.4284 H   0  0  0  0  0  0
   -0.2957    0.9030    2.6593 H   0  0  0  0  0  0
   -1.4677   -0.8246    1.3107 H   0  0  0  0  0  0
    1.1799   -2.3162    1.1436 H   0  0  0  0  0  0
   -0.3114   -2.7553    0.3167 H   0  0  0  0  0  0
   -0.2348   -2.8038    2.0692 H   0  0  0  0  0  0
   -0.3643    2.0915    0.6662 H   0  0  0  0  0  0
   -0.3800    1.9186   -1.1020 H   0  0  0  0  0  0
   -2.5310    2.3133   -0.2846 H   0  0  0  0  0  0
   -2.5041    0.9797    0.6746 H   0  0  0  0  0  0
   -2.4722    0.8167   -0.9599 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 46  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 47  1  0  0  0
 38 48  1  0  0  0
 38 49  1  0  0  0
 38 50  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 43  1  0  0  0
 41 42  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
 42 53  1  0  0  0
 42 54  1  0  0  0
 42 55  1  0  0  0
M  CHG  1  42   1
M  END
> <s_m_entry_id>
7376

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34111.9784153401

> <r_psp_Prime_Solv_GB>
-5255.80458673412

> <r_psp_Prime_Coulomb>
-26411.7788795802

> <r_psp_Prime_vdW>
-4042.29244104569

> <r_psp_Prime_Covalent>
4425.13101083088

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.89718372949

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-551.083801093941

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.840798330772

> <r_psp_Prime_Bond_SGB>
49964.6414570376

> <r_psp_Prime_Angle_Covalent>
2225.73816285196

> <r_psp_Prime_Angle_SGB>
-21649.6606262667

> <r_psp_Prime_Torsion_Covalent>
1731.55204964815

> <r_psp_Prime_NB14_LJ>
4243.21888109877

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25578.5291463037

> <r_psp_Prime_NB14_SGB>
-15625.4636977944

> <r_psp_Prime_NBShort_LJ>
-7870.9271558986

> <r_psp_Prime_NBShort_Lipo>
-2179.89718372949

> <r_psp_Prime_NBShort_Elec>
-53046.355651502

> <r_psp_Prime_NBShort_SGB>
18004.5208114782

> <r_psp_Prime_NBLong_LJ>
-414.584166245858

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1056.04762561811

> <r_psp_Prime_NBLong_SGB>
-1212.73931962185

> <r_psp_Prime_Self_SGB>
-34737.103211567

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
300

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE9bQ0BASF0oW0NIXShbQ0gzXSlbQ0gzXSlbQ0gyXVtOSDJdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0039

> <r_epik_Ionization_Penalty_Charging>
  0.0039

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.00385468603535593

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
38.922044

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,303923385-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2060

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-8.11086855227583

> <r_i_glide_ligand_efficiency>
-0.324434742091033

> <r_i_glide_ligand_efficiency_sa>
-0.948652939748832

> <r_i_glide_ligand_efficiency_ln>
-1.92251891000589

> <r_i_glide_gscore>
-8.11086855227583

> <r_i_glide_evdw>
-34.4497756958008

> <r_i_glide_ecoul>
-3.95448637008667

> <r_i_glide_energy>
-38.4042620658875

> <r_i_glide_einternal>
4.21214294433594

> <r_i_glide_emodel>
-45.3643454342937

> <i_i_glide_confnum>
219

> <i_i_glide_posenum>
350

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
303923385

> <s_rge_R1_s_m_title>
303923385

> <s_rge_R1_s_m_entry_id>
17687

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.869

> <s_rge_R1_s_m_smiles>
[*]OC(C(C)C)CN

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
715

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
869

> <r_rge_R1_r_sd_MW>
103.1628

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
46.25

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.0335

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(C)C(O)CN

> <i_rge_R1_i_sd_canvasUID>
810

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(C)C(O)CN

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
c4c046a33d72c2cf6f5e771be6561ee633c1e984d41bb09b777fa272

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-36.9913769456107

> <r_psp_MMGBSA_dG_Bind_Coulomb>
40.0143888448729

> <r_psp_MMGBSA_dG_Bind_Covalent>
6.60719084873926

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.986196010760295

> <r_psp_MMGBSA_dG_Bind_Lipo>
-27.4628533376513

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-24.250728822848

> <r_psp_MMGBSA_dG_Bind_vdW>
-30.9131784678711

> <r_psp_Lig_Strain_Energy>
17.0932732129174

> <r_psp_Lig_Strain_Coulomb>
1.28586150448956

> <r_psp_Lig_Strain_Covalent>
6.60739171685193

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.32653636949017

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.0441577219387312

> <r_psp_Lig_Strain_vdW>
9.57071408300474

> <r_psp_Ligand_Energy>
20.2640023392805

> <r_psp_Ligand_Coulomb>
7.12254551792635

> <r_psp_Ligand_Covalent>
28.1172941607311

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.90969805436186

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-25.0020775486825

> <r_psp_Ligand_vdW>
11.9359382636674

> <r_psp_Complex_Energy>
-34111.9784153401

> <r_psp_Complex_Coulomb>
-26411.7788795802

> <r_psp_Complex_Covalent>
4425.13101083088

> <r_psp_Complex_Hbond>
-551.083801093941

> <r_psp_Complex_Lipo>
-2179.89718372949

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5255.80458673412

> <r_psp_Complex_vdW>
-4042.29244104569

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-54.0846501584747

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
38.7285273403431

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.986196010760068

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-27.1363169681558

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-24.2065711009081

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-40.4838925508802

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.47965507782443

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.21948261673664

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.76806487822293

> <r_i_glide_lipo>
-4.68021409115713

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.90632707867154

> <r_i_glide_erotb>
0.800091706915293

> <r_i_glide_esite>
-0.00875734905941536

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1719

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   343.468

> <r_qp_dipole>
     6.672

> <r_qp_SASA>
   660.805

> <r_qp_FOSA>
   402.113

> <r_qp_FISA>
    93.208

> <r_qp_PISA>
   165.484

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1177.603

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     4.250

> <r_qp_dip^2/V>
   0.0378038

> <r_qp_ACxDN^.5/SA>
   0.0128631

> <r_qp_glob>
   0.8161265

> <r_qp_QPpolrz>
    38.059

> <r_qp_QPlogPC16>
    11.890

> <r_qp_QPlogPoct>
    20.699

> <r_qp_QPlogPw>
    11.570

> <r_qp_QPlogPo/w>
     3.301

> <r_qp_QPlogS>
    -3.834

> <r_qp_CIQPlogS>
    -3.641

> <r_qp_QPlogHERG>
    -6.023

> <r_qp_QPPCaco>
   322.779

> <r_qp_QPlogBB>
    -0.393

> <r_qp_QPPMDCK>
   161.218

> <r_qp_QPlogKp>
    -4.045

> <r_qp_IP(eV)>
     8.450

> <r_qp_EA(eV)>
     0.531

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.421

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    91.177

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    81.326

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00453440396276499

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,303923385
                    3D
 Structure written by MMmdl.
 55 57  0  0  1  0            999 V2000
    3.4055    3.0673    3.4268 C   0  0  0  0  0  0
    2.9205    1.8931    2.8400 C   0  0  0  0  0  0
    2.3999    1.8609    1.5156 C   0  0  0  0  0  0
    2.3852    3.0505    0.7682 C   0  0  0  0  0  0
    2.8710    4.2206    1.3488 C   0  0  0  0  0  0
    3.3673    4.2255    2.6498 C   0  0  0  0  0  0
    1.9816    0.5099    1.2625 C   0  0  0  0  0  0
    2.3039   -0.2554    2.3843 C   0  0  0  0  0  0
    2.8353    0.6065    3.3243 N   0  0  0  0  0  0
    2.1125   -1.6749    2.5985 C   0  0  0  0  0  0
    2.6346   -2.1599    3.7441 N   0  0  0  0  0  0
    1.5278   -2.3736    1.7703 O   0  0  0  0  0  0
    2.5676   -3.5524    4.1931 C   0  0  0  0  0  0
    3.6473   -3.9018    5.2460 C   0  0  0  0  0  0
    3.5781   -5.3592    5.7433 C   0  0  0  0  0  0
    2.1672   -5.7478    6.2137 C   0  0  0  0  0  0
    1.1238   -5.4945    5.1137 C   0  0  0  0  0  0
    1.1520   -4.0407    4.6020 C   0  0  0  0  0  0
    3.8000    3.0853    4.4323 H   0  0  0  0  0  0
    2.0030    3.0638   -0.2420 H   0  0  0  0  0  0
    2.8633    5.1393    0.7805 H   0  0  0  0  0  0
    3.7365    5.1511    3.0671 H   0  0  0  0  0  0
    3.1305    0.2856    4.2350 H   0  0  0  0  0  0
    3.0402   -1.5089    4.3996 H   0  0  0  0  0  0
    2.8375   -4.1615    3.3263 H   0  0  0  0  0  0
    4.6428   -3.7063    4.8446 H   0  0  0  0  0  0
    3.5212   -3.2482    6.1108 H   0  0  0  0  0  0
    3.8882   -6.0296    4.9401 H   0  0  0  0  0  0
    4.2927   -5.5082    6.5538 H   0  0  0  0  0  0
    2.1501   -6.7981    6.5073 H   0  0  0  0  0  0
    1.9068   -5.1766    7.1061 H   0  0  0  0  0  0
    1.3081   -6.1730    4.2793 H   0  0  0  0  0  0
    0.1275   -5.7368    5.4853 H   0  0  0  0  0  0
    0.7746   -3.3966    5.3980 H   0  0  0  0  0  0
    0.4583   -3.9465    3.7656 H   0  0  0  0  0  0
    0.0816   -2.2459   -1.1861 C   0  0  0  0  0  0
   -0.3822   -0.7772   -1.2500 C   0  0  0  0  0  0
    0.1162   -0.1054   -2.5468 C   0  0  0  0  0  0
    0.0065    0.0103    0.0390 C   0  0  1  0  0  0
    1.4391    0.0586    0.0858 O   0  0  0  0  0  0
   -0.6197    1.4318    0.1574 C   0  0  0  0  0  0
   -2.1536    1.3873    0.1770 N   0  3  0  0  0  0
   -0.3369   -0.5762    0.8953 H   0  0  0  0  0  0
    1.1685   -2.3231   -1.1366 H   0  0  0  0  0  0
   -0.2478   -2.8048   -2.0627 H   0  0  0  0  0  0
   -0.3261   -2.7516   -0.3103 H   0  0  0  0  0  0
   -1.4701   -0.8158   -1.3117 H   0  0  0  0  0  0
    1.2045   -0.0348   -2.5697 H   0  0  0  0  0  0
   -0.2840    0.9017   -2.6604 H   0  0  0  0  0  0
   -0.1933   -0.6707   -3.4267 H   0  0  0  0  0  0
   -0.3802    1.9224    1.1006 H   0  0  0  0  0  0
   -0.3587    2.0937   -0.6679 H   0  0  0  0  0  0
   -2.5280    2.3204    0.2727 H   0  0  0  0  0  0
   -2.4743    0.8255    0.9527 H   0  0  0  0  0  0
   -2.4988    0.9835   -0.6821 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 46  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 47  1  0  0  0
 38 48  1  0  0  0
 38 49  1  0  0  0
 38 50  1  0  0  0
 39 40  1  0  0  0
 39 41  1  0  0  0
 39 43  1  0  0  0
 41 42  1  0  0  0
 41 51  1  0  0  0
 41 52  1  0  0  0
 42 53  1  0  0  0
 42 54  1  0  0  0
 42 55  1  0  0  0
M  CHG  1  42   1
M  END
> <s_m_entry_id>
7373

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34117.1950743501

> <r_psp_Prime_Solv_GB>
-5255.48941861633

> <r_psp_Prime_Coulomb>
-26411.0258147672

> <r_psp_Prime_vdW>
-4050.01536769794

> <r_psp_Prime_Covalent>
4425.37228079099

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2179.5276487532

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.256571318813

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.227220127197

> <r_psp_Prime_Bond_SGB>
49963.4741178135

> <r_psp_Prime_Angle_Covalent>
2226.99006322999

> <r_psp_Prime_Angle_SGB>
-21650.865287854

> <r_psp_Prime_Torsion_Covalent>
1731.1549974338

> <r_psp_Prime_NB14_LJ>
4240.70021561327

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25578.4502498264

> <r_psp_Prime_NB14_SGB>
-15623.303052527

> <r_psp_Prime_NBShort_LJ>
-7875.50633440841

> <r_psp_Prime_NBShort_Lipo>
-2179.5276487532

> <r_psp_Prime_NBShort_Elec>
-53044.6338979655

> <r_psp_Prime_NBShort_SGB>
17999.4312521302

> <r_psp_Prime_NBLong_LJ>
-415.209248902799

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1055.15783337197

> <r_psp_Prime_NBLong_SGB>
-1208.02554572959

> <r_psp_Prime_Self_SGB>
-34736.2009024495

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
297

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE9bQ0BIXShbQ0hdKFtDSDNdKVtDSDNdKVtDSDJdW05IMl0pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0039

> <r_epik_Ionization_Penalty_Charging>
  0.0039

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.00385468603535593

> <i_epik_Tot_Q>
1

> <i_epik_Tot_abs_Q>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
38.61223

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,303923385-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2061

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-6.93967240547914

> <r_i_glide_ligand_efficiency>
-0.277586896219166

> <r_i_glide_ligand_efficiency_sa>
-0.811669007569407

> <r_i_glide_ligand_efficiency_ln>
-1.64491032529879

> <r_i_glide_gscore>
-6.93967240547914

> <r_i_glide_evdw>
-36.3460693359375

> <r_i_glide_ecoul>
-2.52605557441711

> <r_i_glide_energy>
-38.8721249103546

> <r_i_glide_einternal>
5.98827886581421

> <r_i_glide_emodel>
-41.0965370769329

> <i_i_glide_confnum>
90

> <i_i_glide_posenum>
196

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
303923385

> <s_rge_R1_s_m_title>
303923385

> <s_rge_R1_s_m_entry_id>
17687

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.869

> <s_rge_R1_s_m_smiles>
[*]OC(C(C)C)CN

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
715

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
869

> <r_rge_R1_r_sd_MW>
103.1628

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
46.25

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.0335

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(C)C(O)CN

> <i_rge_R1_i_sd_canvasUID>
810

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(C)C(O)CN

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
33841792949048c1a2f4a54c06c37e71b76cf9be9635033ab60dc398

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-38.3868930252575

> <r_psp_MMGBSA_dG_Bind_Coulomb>
45.1309682823703

> <r_psp_MMGBSA_dG_Bind_Covalent>
9.25315955156657

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.158966235632192

> <r_psp_MMGBSA_dG_Bind_Lipo>
-26.8634408794351

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
-27.2075162446572

> <r_psp_MMGBSA_dG_Bind_vdW>
-38.5410974993774

> <r_psp_Lig_Strain_Energy>
10.392118851216

> <r_psp_Lig_Strain_Coulomb>
-2.17485209287026

> <r_psp_Lig_Strain_Covalent>
9.25336041967875

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.125865007017701

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.95130086825003

> <r_psp_Lig_Strain_vdW>
2.4881746631752

> <r_psp_Ligand_Energy>
16.4428594089912

> <r_psp_Ligand_Coulomb>
2.75903089341404

> <r_psp_Ligand_Covalent>
25.7125954180137

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-2.13957553628376

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-21.7301220090824

> <r_psp_Ligand_vdW>
11.8409306429295

> <r_psp_Complex_Energy>
-34117.1950743501

> <r_psp_Complex_Coulomb>
-26411.0258147672

> <r_psp_Complex_Covalent>
4425.37228079099

> <r_psp_Complex_Hbond>
-550.256571318813

> <r_psp_Complex_Lipo>
-2179.5276487532

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5255.48941861633

> <r_psp_Complex_vdW>
-4050.01536769794

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.7790118764242

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
47.3058203751971

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.158966235631965

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-26.7375758724124

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
-28.1588171129051

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-41.0292721625574

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.5354757210103

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.30321358151545

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.09884400934144

> <r_i_glide_lipo>
-3.68243696743372

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.86111534200127

> <r_i_glide_erotb>
0.800091706915293

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2401

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   343.468

> <r_qp_dipole>
     6.678

> <r_qp_SASA>
   660.155

> <r_qp_FOSA>
   401.590

> <r_qp_FISA>
    93.270

> <r_qp_PISA>
   165.296

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1176.722

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     4.250

> <r_qp_dip^2/V>
   0.0378963

> <r_qp_ACxDN^.5/SA>
   0.0128758

> <r_qp_glob>
   0.8165228

> <r_qp_QPpolrz>
    38.022

> <r_qp_QPlogPC16>
    11.881

> <r_qp_QPlogPoct>
    20.688

> <r_qp_QPlogPw>
    11.567

> <r_qp_QPlogPo/w>
     3.295

> <r_qp_QPlogS>
    -3.823

> <r_qp_CIQPlogS>
    -3.641

> <r_qp_QPlogHERG>
    -6.015

> <r_qp_QPPCaco>
   322.346

> <r_qp_QPlogBB>
    -0.393

> <r_qp_QPPMDCK>
   160.984

> <r_qp_QPlogKp>
    -4.047

> <r_qp_IP(eV)>
     8.451

> <r_qp_EA(eV)>
     0.531

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.419

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    91.132

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    81.351

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00463212494486201

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,303954565
                    3D
 Structure written by MMmdl.
 48 51  0  0  1  0            999 V2000
   -2.9977    1.8667   -0.0486 C   0  0  0  0  0  0
   -1.9774    0.9274   -0.2350 C   0  0  0  0  0  0
   -0.5975    1.2766   -0.2014 C   0  0  0  0  0  0
   -0.2545    2.6196    0.0325 C   0  0  0  0  0  0
   -1.2675    3.5583    0.2212 C   0  0  0  0  0  0
   -2.6083    3.1863    0.1806 C   0  0  0  0  0  0
    0.1670    0.0774   -0.4332 C   0  0  0  0  0  0
   -0.7606   -0.9613   -0.5738 C   0  0  0  0  0  0
   -2.0269   -0.4246   -0.4747 N   0  0  0  0  0  0
   -0.5212   -2.3569   -0.8640 C   0  0  0  0  0  0
   -1.4586   -3.1988   -0.3847 N   0  0  0  0  0  0
    0.4738   -2.7253   -1.4893 O   0  0  0  0  0  0
   -1.4167   -4.6594   -0.4765 C   0  0  0  0  0  0
   -0.3174   -5.3321    0.3897 C   0  0  0  0  0  0
   -0.3290   -6.8717    0.3179 C   0  0  0  0  0  0
   -1.7237   -7.4585    0.5898 C   0  0  0  0  0  0
   -2.7751   -6.8568   -0.3566 C   0  0  0  0  0  0
   -2.8057   -5.3169   -0.2915 C   0  0  0  0  0  0
   -4.0418    1.5918   -0.0774 H   0  0  0  0  0  0
    0.7806    2.9259    0.0671 H   0  0  0  0  0  0
   -1.0086    4.5913    0.4016 H   0  0  0  0  0  0
   -3.3670    3.9402    0.3309 H   0  0  0  0  0  0
   -2.8557   -0.9934   -0.5705 H   0  0  0  0  0  0
   -2.1956   -2.8143    0.1875 H   0  0  0  0  0  0
   -1.1496   -4.8919   -1.5108 H   0  0  0  0  0  0
    0.6710   -4.9710    0.1021 H   0  0  0  0  0  0
   -0.4653   -5.0425    1.4315 H   0  0  0  0  0  0
    0.0088   -7.1878   -0.6702 H   0  0  0  0  0  0
    0.3906   -7.2807    1.0282 H   0  0  0  0  0  0
   -1.6991   -8.5430    0.4765 H   0  0  0  0  0  0
   -2.0072   -7.2657    1.6255 H   0  0  0  0  0  0
   -2.5610   -7.1702   -1.3797 H   0  0  0  0  0  0
   -3.7611   -7.2571   -0.1178 H   0  0  0  0  0  0
   -3.2030   -5.0331    0.6845 H   0  0  0  0  0  0
   -3.5038   -4.9390   -1.0399 H   0  0  0  0  0  0
    1.6863    0.0170   -0.4640 C   0  0  0  0  0  0
    2.2698    0.0567    0.8706 N   0  0  0  0  0  0
    2.2248   -0.9427    1.8112 C   0  0  0  0  0  0
    2.4377   -0.8122    3.1797 C   0  0  0  0  0  0
    2.2806   -2.0662    3.6998 N   0  0  0  0  0  0
    1.9956   -2.8712    2.6328 C   0  0  0  0  0  0
    1.9681   -2.2098    1.5011 N   0  0  0  0  0  0
    2.3585   -2.3405    4.6689 H   0  0  0  0  0  0
    2.0469   -0.8811   -0.9634 H   0  0  0  0  0  0
    2.0909    0.8519   -1.0362 H   0  0  0  0  0  0
    2.5099    0.9947    1.1565 H   0  0  0  0  0  0
    2.6708    0.0335    3.8099 H   0  0  0  0  0  0
    1.8241   -3.9278    2.7746 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 46  1  0  0  0
 38 39  2  0  0  0
 38 42  1  0  0  0
 39 47  1  0  0  0
 39 40  1  0  0  0
 40 43  1  0  0  0
 40 41  1  0  0  0
 41 48  1  0  0  0
 41 42  2  0  0  0
M  END
> <s_m_entry_id>
7294

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34138.7744773747

> <r_psp_Prime_Solv_GB>
-5187.95891419091

> <r_psp_Prime_Coulomb>
-26488.9993547882

> <r_psp_Prime_vdW>
-4065.52685296003

> <r_psp_Prime_Covalent>
4424.58968681731

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2174.42683547578

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.199671743885

> <r_psp_Prime_Packing>
-55.8446434729005

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.857182234146

> <r_psp_Prime_Bond_SGB>
49972.5587814166

> <r_psp_Prime_Angle_Covalent>
2228.41386085552

> <r_psp_Prime_Angle_SGB>
-21655.2851497737

> <r_psp_Prime_Torsion_Covalent>
1728.31864372765

> <r_psp_Prime_NB14_LJ>
4237.04034165705

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25546.1189265843

> <r_psp_Prime_NB14_SGB>
-15619.1843738894

> <r_psp_Prime_NBShort_LJ>
-7887.6553915866

> <r_psp_Prime_NBShort_Lipo>
-2174.42683547578

> <r_psp_Prime_NBShort_Elec>
-53053.0723178141

> <r_psp_Prime_NBShort_SGB>
18022.0385895055

> <r_psp_Prime_NBLong_LJ>
-414.911803030474

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.95403644161

> <r_psp_Prime_NBLong_SGB>
-1164.04057579259

> <r_psp_Prime_Self_SGB>
-34744.0461856574

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
218

> <i_lp_mmshare_version>
53156

> <s_epik_input>
bjFbY0hdW25IXVtjSF1jMVtOSF1bQ0gyXWMoYyhjMjMpW2NIXVtjSF1bY0hdW2NIXTIpYyhbbkhdMylDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0197

> <r_epik_Ionization_Penalty_Charging>
  0.0197

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.0197268225164215

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
37.161457

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,303954565-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1045

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-8.21403602689932

> <r_i_glide_ligand_efficiency>
-0.328561441075973

> <r_i_glide_ligand_efficiency_sa>
-0.960719480768114

> <r_i_glide_ligand_efficiency_ln>
-1.94697269317139

> <r_i_glide_gscore>
-8.21403602689932

> <r_i_glide_evdw>
-46.3065376281738

> <r_i_glide_ecoul>
-1.54109287261963

> <r_i_glide_energy>
-47.8476305007935

> <r_i_glide_einternal>
7.22618341445923

> <r_i_glide_emodel>
-66.8208278119142

> <i_i_glide_confnum>
201

> <i_i_glide_posenum>
148

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
303954565

> <s_rge_R1_s_m_title>
303954565

> <s_rge_R1_s_m_entry_id>
16799

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.446

> <s_rge_R1_s_m_smiles>
[*]CNc1cnc[nH]1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
338

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
446

> <r_rge_R1_r_sd_MW>
97.1185

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
2

> <r_rge_R1_r_sd_PSA>
40.71

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.4029

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CNc1cnc[nH]1

> <i_rge_R1_i_sd_canvasUID>
390

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CNc1cnc[nH]1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
97819a4e00b13351450caa2c04e4f34b859810f11ea87113f29615ed

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-44.2458462787545

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.91276593115617

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.31064921195775

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.102066660703827

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.037621797248

> <r_psp_MMGBSA_dG_Bind_Packing>
-1.04569162573398e-006

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
30.7923607556586

> <r_psp_MMGBSA_dG_Bind_vdW>
-52.2964008114941

> <r_psp_Lig_Strain_Energy>
7.38078635895118

> <r_psp_Lig_Strain_Coulomb>
1.41495581133851

> <r_psp_Lig_Strain_Covalent>
4.31085008006975

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.307919806205852

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-1.60361427411584

> <r_psp_Lig_Strain_vdW>
2.95067493545295

> <r_psp_Ligand_Energy>
0.72240963782869

> <r_psp_Ligand_Coulomb>
-25.1707749140429

> <r_psp_Ligand_Covalent>
29.8725117839416

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.86458134105252

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.1994945839745

> <r_psp_Ligand_vdW>
10.084748692957

> <r_psp_Complex_Energy>
-34138.7744773747

> <r_psp_Complex_Coulomb>
-26488.9993547882

> <r_psp_Complex_Covalent>
4424.58968681731

> <r_psp_Complex_Hbond>
-550.199671743885

> <r_psp_Complex_Lipo>
-2174.42683547578

> <r_psp_Complex_Packing>
-55.8446434729005

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.95891419091

> <r_psp_Complex_vdW>
-4065.52685296003

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-51.6266326376572

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.32772174253478

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.102066660703599

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.345541603449

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
-1.04569167547197e-006

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
32.3959750297763

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-55.2470757469519

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.76983385115018

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.65475077672527

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.4875915090809

> <r_i_glide_lipo>
-4.50921048909713

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.14340334624847

> <r_i_glide_erotb>
0.995979885801151

> <r_i_glide_esite>
-0.0109112650532315

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1560

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   337.424

> <r_qp_dipole>
     7.611

> <r_qp_SASA>
   612.651

> <r_qp_FOSA>
   249.864

> <r_qp_FISA>
   103.093

> <r_qp_PISA>
   259.695

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1091.189

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0530895

> <r_qp_ACxDN^.5/SA>
   0.0163225

> <r_qp_glob>
   0.8366650

> <r_qp_QPpolrz>
    36.785

> <r_qp_QPlogPC16>
    11.813

> <r_qp_QPlogPoct>
    21.188

> <r_qp_QPlogPw>
    13.342

> <r_qp_QPlogPo/w>
     3.094

> <r_qp_QPlogS>
    -4.420

> <r_qp_CIQPlogS>
    -4.632

> <r_qp_QPlogHERG>
    -5.413

> <r_qp_QPPCaco>
  1042.973

> <r_qp_QPlogBB>
    -0.720

> <r_qp_QPPMDCK>
   517.727

> <r_qp_QPlogKp>
    -2.025

> <r_qp_IP(eV)>
     7.618

> <r_qp_EA(eV)>
     0.257

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.205

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    82.466

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.12117612389252

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,313123881
                    3D
 Structure written by MMmdl.
 46 48  0  0  1  0            999 V2000
   -3.4578   -1.2828   -0.7147 C   0  0  0  0  0  0
   -2.2999   -0.5453   -0.4440 C   0  0  0  0  0  0
   -1.0435   -1.1643   -0.1810 C   0  0  0  0  0  0
   -0.9720   -2.5682   -0.1876 C   0  0  0  0  0  0
   -2.1238   -3.3044   -0.4593 C   0  0  0  0  0  0
   -3.3374   -2.6725   -0.7171 C   0  0  0  0  0  0
   -0.0977   -0.1032    0.0543 C   0  0  0  0  0  0
   -0.7752    1.1090   -0.0901 C   0  0  0  0  0  0
   -2.0933    0.8146   -0.3614 N   0  0  0  0  0  0
   -0.3093    2.4675    0.0725 C   0  0  0  0  0  0
    1.0301    2.5973    0.1162 N   0  0  0  0  0  0
   -1.0953    3.4139    0.1533 O   0  0  0  0  0  0
    1.7771    3.8494    0.2396 C   0  0  0  0  0  0
    3.2361    3.6333    0.7092 C   0  0  0  0  0  0
    4.0516    4.9360    0.8230 C   0  0  0  0  0  0
    3.9766    5.7828   -0.4574 C   0  0  0  0  0  0
    2.5189    6.0818   -0.8426 C   0  0  0  0  0  0
    1.6751    4.7995   -0.9836 C   0  0  0  0  0  0
   -4.4071   -0.8066   -0.9122 H   0  0  0  0  0  0
   -0.0416   -3.0770    0.0155 H   0  0  0  0  0  0
   -2.0754   -4.3836   -0.4676 H   0  0  0  0  0  0
   -4.2100   -3.2756   -0.9217 H   0  0  0  0  0  0
   -2.7836    1.5415   -0.4849 H   0  0  0  0  0  0
    1.5855    1.7640   -0.0155 H   0  0  0  0  0  0
    1.3096    4.3973    1.0617 H   0  0  0  0  0  0
    3.2510    3.1139    1.6686 H   0  0  0  0  0  0
    3.7439    2.9865   -0.0082 H   0  0  0  0  0  0
    3.6813    5.5213    1.6660 H   0  0  0  0  0  0
    5.0920    4.7017    1.0516 H   0  0  0  0  0  0
    4.5232    6.7162   -0.3180 H   0  0  0  0  0  0
    4.4720    5.2571   -1.2752 H   0  0  0  0  0  0
    2.0704    6.7263   -0.0849 H   0  0  0  0  0  0
    2.4905    6.6474   -1.7748 H   0  0  0  0  0  0
    2.0196    4.2673   -1.8717 H   0  0  0  0  0  0
    0.6367    5.0785   -1.1660 H   0  0  0  0  0  0
    4.4930   -1.2565    1.0750 F   0  0  0  0  0  0
    4.1892   -0.1155    0.4565 C   0  0  0  0  0  0
    5.3206    0.5378    0.1945 F   0  0  0  0  0  0
    3.3341   -0.3265   -0.8041 C   0  0  0  0  0  0
    1.9923   -1.0294   -0.5400 C   0  0  0  0  0  0
    1.2298   -0.2406    0.3701 O   0  0  0  0  0  0
    3.6535    0.4927    1.1862 H   0  0  0  0  0  0
    3.1473    0.6377   -1.2792 H   0  0  0  0  0  0
    3.9050   -0.9105   -1.5270 H   0  0  0  0  0  0
    1.4857   -1.1899   -1.4954 H   0  0  0  0  0  0
    2.1592   -2.0151   -0.1038 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 39  1  0  0  0
 37 42  1  0  0  0
 39 40  1  0  0  0
 39 43  1  0  0  0
 39 44  1  0  0  0
 40 41  1  0  0  0
 40 45  1  0  0  0
 40 46  1  0  0  0
M  END
> <s_m_entry_id>
7823

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34132.2038359446

> <r_psp_Prime_Solv_GB>
-5192.58560882667

> <r_psp_Prime_Coulomb>
-26485.3929858328

> <r_psp_Prime_vdW>
-4053.44629454997

> <r_psp_Prime_Covalent>
4417.01395785484

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2171.44208471532

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.098285887159

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.466045883142

> <r_psp_Prime_Bond_SGB>
49974.5323167436

> <r_psp_Prime_Angle_Covalent>
2220.86012154588

> <r_psp_Prime_Angle_SGB>
-21658.9792481832

> <r_psp_Prime_Torsion_Covalent>
1729.68779042583

> <r_psp_Prime_NB14_LJ>
4239.26788084691

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25532.503997773

> <r_psp_Prime_NB14_SGB>
-15617.6577981917

> <r_psp_Prime_NBShort_LJ>
-7878.07850362499

> <r_psp_Prime_NBShort_Lipo>
-2171.44208471532

> <r_psp_Prime_NBShort_Elec>
-53037.2238727751

> <r_psp_Prime_NBShort_SGB>
18019.1433493207

> <r_psp_Prime_NBLong_LJ>
-414.635671771885

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.32688916933

> <r_psp_Prime_NBLong_SGB>
-1167.7892960001

> <r_psp_Prime_Self_SGB>
-34741.8349325159

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
747

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKE9bQ0gyXVtDSDJdW0NIXShGKUYpYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
28.224308

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,313123881-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2377

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.58938730280388

> <r_i_glide_ligand_efficiency>
-0.316224470950162

> <r_i_glide_ligand_efficiency_sa>
-0.91214921373083

> <r_i_glide_ligand_efficiency_ln>
-1.81648863585174

> <r_i_glide_gscore>
-7.58938730280388

> <r_i_glide_evdw>
-36.8005104064941

> <r_i_glide_ecoul>
-1.50442457199097

> <r_i_glide_energy>
-38.3049349784851

> <r_i_glide_einternal>
5.79276132583618

> <r_i_glide_emodel>
-52.2279954152588

> <i_i_glide_confnum>
206

> <i_i_glide_posenum>
65

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
313123881

> <s_rge_R1_s_m_title>
313123881

> <s_rge_R1_s_m_entry_id>
17948

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.985

> <s_rge_R1_s_m_smiles>
[*]OCCC(F)F

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
813

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
985

> <r_rge_R1_r_sd_MW>
96.0759

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
20.23

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.4107

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
FC(F)CCO

> <i_rge_R1_i_sd_canvasUID>
926

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
FC(F)CCO

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
43e1345e5dec3e463039d87a2e34114cdf1997f1acdb571c00cb3a06

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-41.0363712409817

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-6.2812927519517

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.42049620321268

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.000680803977616051

> <r_psp_MMGBSA_dG_Bind_Lipo>
-19.4843375998057

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
23.9578895951227

> <r_psp_MMGBSA_dG_Bind_vdW>
-41.648445883498

> <r_psp_Lig_Strain_Energy>
4.27498993866222

> <r_psp_Lig_Strain_Coulomb>
-0.0914650214773296

> <r_psp_Lig_Strain_Covalent>
2.42069707132453

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.086484044415178

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.00341624128401463

> <r_psp_Lig_Strain_vdW>
1.85585760311582

> <r_psp_Ligand_Energy>
4.08357603014029

> <r_psp_Ligand_Coulomb>
-20.1958791378634

> <r_psp_Ligand_Covalent>
24.1869358302214

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.43311477803356

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.99171805919937

> <r_psp_Ligand_vdW>
11.5173521750153

> <r_psp_Complex_Energy>
-34132.2038359446

> <r_psp_Complex_Coulomb>
-26485.3929858328

> <r_psp_Complex_Covalent>
4417.01395785484

> <r_psp_Complex_Hbond>
-550.098285887159

> <r_psp_Complex_Lipo>
-2171.44208471532

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5192.58560882667

> <r_psp_Complex_vdW>
-4053.44629454997

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-45.3113611795925

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-6.18982773051539

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.000680803977388678

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-19.5708216442158

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
23.9544733538405

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-43.5043034866185

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.70984880170757

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.56477320256135

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.82188667434287

> <r_i_glide_lipo>
-4.15159364167486

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.37355803160508

> <r_i_glide_erotb>
1.00145357659941

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2215

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   336.381

> <r_qp_dipole>
     3.790

> <r_qp_SASA>
   586.592

> <r_qp_FOSA>
   274.225

> <r_qp_FISA>
    63.800

> <r_qp_PISA>
   174.479

> <r_qp_WPSA>
    74.087

> <r_qp_volume>
  1048.763

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0136991

> <r_qp_ACxDN^.5/SA>
   0.0078354

> <r_qp_glob>
   0.8510349

> <r_qp_QPpolrz>
    34.273

> <r_qp_QPlogPC16>
     9.627

> <r_qp_QPlogPoct>
    15.989

> <r_qp_QPlogPw>
     7.805

> <r_qp_QPlogPo/w>
     4.348

> <r_qp_QPlogS>
    -5.120

> <r_qp_CIQPlogS>
    -5.142

> <r_qp_QPlogHERG>
    -4.774

> <r_qp_QPPCaco>
  2459.726

> <r_qp_QPlogBB>
    -0.143

> <r_qp_QPPMDCK>
  3331.984

> <r_qp_QPlogKp>
    -1.601

> <r_qp_IP(eV)>
     8.505

> <r_qp_EA(eV)>
     0.636

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.551

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
    74.087

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    56.197

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.0639438718185427

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,313486714
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.2832   -1.4387    0.0457 C   0  0  0  0  0  0
   -2.1683   -0.5938    0.0057 C   0  0  0  0  0  0
   -0.8338   -1.0863    0.0866 C   0  0  0  0  0  0
   -0.6344   -2.4728    0.1995 C   0  0  0  0  0  0
   -1.7433   -3.3160    0.2392 C   0  0  0  0  0  0
   -3.0371   -2.8068    0.1653 C   0  0  0  0  0  0
    0.0369    0.0574    0.0163 C   0  0  0  0  0  0
   -0.7634    1.1959   -0.1036 C   0  0  0  0  0  0
   -2.0753    0.7757   -0.1164 N   0  0  0  0  0  0
   -0.4019    2.5891   -0.2380 C   0  0  0  0  0  0
    0.9090    2.8465   -0.0718 N   0  0  0  0  0  0
   -1.2490    3.4564   -0.4631 O   0  0  0  0  0  0
    1.5504    4.1586   -0.1564 C   0  0  0  0  0  0
    2.9377    4.1924    0.5299 C   0  0  0  0  0  0
    3.6449    5.5583    0.4315 C   0  0  0  0  0  0
    3.7035    6.0795   -1.0134 C   0  0  0  0  0  0
    2.3011    6.1439   -1.6395 C   0  0  0  0  0  0
    1.5680    4.7898   -1.5745 C   0  0  0  0  0  0
   -4.2924   -1.0583   -0.0164 H   0  0  0  0  0  0
    0.3615   -2.8871    0.2517 H   0  0  0  0  0  0
   -1.5972   -4.3828    0.3265 H   0  0  0  0  0  0
   -3.8727   -3.4906    0.1975 H   0  0  0  0  0  0
   -2.8399    1.4299   -0.2045 H   0  0  0  0  0  0
    1.5320    2.0567    0.0205 H   0  0  0  0  0  0
    0.9383    4.8327    0.4483 H   0  0  0  0  0  0
    2.8465    3.9084    1.5796 H   0  0  0  0  0  0
    3.5826    3.4499    0.0569 H   0  0  0  0  0  0
    3.1199    6.2827    1.0562 H   0  0  0  0  0  0
    4.6536    5.4827    0.8394 H   0  0  0  0  0  0
    4.1651    7.0674   -1.0335 H   0  0  0  0  0  0
    4.3439    5.4300   -1.6122 H   0  0  0  0  0  0
    1.7085    6.8992   -1.1209 H   0  0  0  0  0  0
    2.3725    6.4759   -2.6761 H   0  0  0  0  0  0
    2.0697    4.1034   -2.2585 H   0  0  0  0  0  0
    0.5515    4.9194   -1.9482 H   0  0  0  0  0  0
    1.4067    0.0362    0.0427 O   0  0  0  0  0  0
    1.9428   -0.3648    1.2983 C   0  0  0  0  0  0
    3.4471   -0.0629    1.3022 C   0  0  0  0  0  0
    4.1299   -0.4040    2.6080 C   0  0  0  0  0  0
    4.2028   -0.3059    4.0414 C   0  0  0  0  0  0
    3.7930    0.0851    5.1315 O   0  0  0  0  0  0
    5.1278   -1.0198    3.2045 C   0  0  0  0  0  0
    1.4579    0.1735    2.1169 H   0  0  0  0  0  0
    1.7745   -1.4299    1.4628 H   0  0  0  0  0  0
    3.9393   -0.6138    0.4998 H   0  0  0  0  0  0
    3.6131    0.9961    1.1015 H   0  0  0  0  0  0
    6.0088   -1.6291    3.0683 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 43  1  0  0  0
 37 44  1  0  0  0
 38 39  1  0  0  0
 38 45  1  0  0  0
 38 46  1  0  0  0
 39 42  2  0  0  0
 39 40  1  0  0  0
 40 41  2  0  0  0
 40 42  1  0  0  0
 42 47  1  0  0  0
M  END
> <s_m_entry_id>
7382

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34113.9468673101

> <r_psp_Prime_Solv_GB>
-5185.91232162399

> <r_psp_Prime_Coulomb>
-26474.4871117273

> <r_psp_Prime_vdW>
-4052.03923377997

> <r_psp_Prime_Covalent>
4420.18502246428

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2174.99382286973

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.446865785829

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
466.54627917802

> <r_psp_Prime_Bond_SGB>
49972.0048678113

> <r_psp_Prime_Angle_Covalent>
2223.35812857402

> <r_psp_Prime_Angle_SGB>
-21653.9728720693

> <r_psp_Prime_Torsion_Covalent>
1730.28061471224

> <r_psp_Prime_NB14_LJ>
4240.63524981679

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25564.8163959827

> <r_psp_Prime_NB14_SGB>
-15620.2131319082

> <r_psp_Prime_NBShort_LJ>
-7877.86717784898

> <r_psp_Prime_NBShort_Lipo>
-2174.99382286973

> <r_psp_Prime_NBShort_Elec>
-53057.1130128042

> <r_psp_Prime_NBShort_SGB>
18020.0413742067

> <r_psp_Prime_NBLong_LJ>
-414.80730574777

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1017.80950509417

> <r_psp_Prime_NBLong_SGB>
-1162.00626038244

> <r_psp_Prime_Self_SGB>
-34741.766299282

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
306

> <i_lp_mmshare_version>
53156

> <s_epik_input>
Tz1jKFtjSF0xKWMxW0NIMl1bQ0gyXU9jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
32.93392

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,313486714-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1093

> <i_i_glide_rotatable_bonds>
7

> <r_i_docking_score>
-7.62745669904341

> <r_i_glide_ligand_efficiency>
-0.305098267961736

> <r_i_glide_ligand_efficiency_sa>
-0.892112746460939

> <r_i_glide_ligand_efficiency_ln>
-1.80793581410557

> <r_i_glide_gscore>
-7.62745669904341

> <r_i_glide_evdw>
-36.150146484375

> <r_i_glide_ecoul>
-1.60037481784821

> <r_i_glide_energy>
-37.7505213022232

> <r_i_glide_einternal>
5.69857215881348

> <r_i_glide_emodel>
-46.5433581194367

> <i_i_glide_confnum>
138

> <i_i_glide_posenum>
327

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
313486714

> <s_rge_R1_s_m_title>
313486714

> <s_rge_R1_s_m_entry_id>
16846

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.463

> <s_rge_R1_s_m_smiles>
[*]OCCc1c(=O)c1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
355

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
463

> <r_rge_R1_r_sd_MW>
98.0999

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
37.3

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
0.3417

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
OCCc1c(=O)c1

> <i_rge_R1_i_sd_canvasUID>
407

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
OCCc1c(=O)c1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
811ebe4c9f1c9017e08a96230169d146576f83edecd704e43616623b

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-31.8897542331761

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-8.76372743054526

> <r_psp_MMGBSA_dG_Bind_Covalent>
3.24620833347035

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.349260702647712

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.6206767732979

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
34.3418966095287

> <r_psp_MMGBSA_dG_Bind_vdW>
-37.7441942695909

> <r_psp_Lig_Strain_Energy>
9.61798881713236

> <r_psp_Lig_Strain_Coulomb>
1.20480963991318

> <r_psp_Lig_Strain_Covalent>
3.24640920158353

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0722981961365923

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.494835882861338

> <r_psp_Lig_Strain_vdW>
5.5893076623604

> <r_psp_Ligand_Energy>
13.1939276568667

> <r_psp_Ligand_Coulomb>
-6.80757035376403

> <r_psp_Ligand_Covalent>
26.5322883094025

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.84851375895305

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-13.702437870932

> <r_psp_Ligand_vdW>
9.0201613311133

> <r_psp_Complex_Energy>
-34113.9468673101

> <r_psp_Complex_Coulomb>
-26474.4871117273

> <r_psp_Complex_Covalent>
4420.18502246428

> <r_psp_Complex_Hbond>
-550.446865785829

> <r_psp_Complex_Lipo>
-2174.99382286973

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5185.91232162399

> <r_psp_Complex_vdW>
-4052.03923377997

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-41.507743050257

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-9.96853707050104

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.349260702647484

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.6929749694295

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
34.836732492392

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-43.3335019319561

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.27559016932704

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-1.91338525399056

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-7.55882741208016

> <r_i_glide_lipo>
-4.7099544222609

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.86080671858989

> <r_i_glide_erotb>
0.990867988703355

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2180

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
6

> <i_qp_#rtvFG>
3

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   338.405

> <r_qp_dipole>
     4.421

> <r_qp_SASA>
   638.662

> <r_qp_FOSA>
   289.685

> <r_qp_FISA>
   138.583

> <r_qp_PISA>
   210.394

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1130.167

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.250

> <r_qp_dip^2/V>
   0.0172967

> <r_qp_ACxDN^.5/SA>
   0.0116253

> <r_qp_glob>
   0.8215915

> <r_qp_QPpolrz>
    37.232

> <r_qp_QPlogPC16>
    11.619

> <r_qp_QPlogPoct>
    18.099

> <r_qp_QPlogPw>
    10.407

> <r_qp_QPlogPo/w>
     3.315

> <r_qp_QPlogS>
    -4.953

> <r_qp_CIQPlogS>
    -4.461

> <r_qp_QPlogHERG>
    -5.422

> <r_qp_QPPCaco>
   480.529

> <r_qp_QPlogBB>
    -1.167

> <r_qp_QPPMDCK>
   224.040

> <r_qp_QPlogKp>
    -2.756

> <r_qp_IP(eV)>
     8.513

> <r_qp_EA(eV)>
     0.628

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.374

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    94.352

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    94.812

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00660796742717238

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,313496242
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.1686    1.6655    0.3391 C   0  0  0  0  0  0
   -2.1554    0.7235    0.1292 C   0  0  0  0  0  0
   -0.8330    1.0848   -0.2570 C   0  0  0  0  0  0
   -0.5460    2.4526   -0.4241 C   0  0  0  0  0  0
   -1.5511    3.3952   -0.2167 C   0  0  0  0  0  0
   -2.8339    3.0063    0.1553 C   0  0  0  0  0  0
   -0.0607   -0.1331   -0.3851 C   0  0  0  0  0  0
   -0.9356   -1.1841   -0.0737 C   0  0  0  0  0  0
   -2.1656   -0.6442    0.2383 N   0  0  0  0  0  0
   -0.6554   -2.6029    0.0273 C   0  0  0  0  0  0
   -1.7390   -3.4039   -0.0403 N   0  0  0  0  0  0
    0.4919   -3.0250    0.1766 O   0  0  0  0  0  0
   -1.7276   -4.8670    0.0259 C   0  0  0  0  0  0
   -3.1041   -5.4645    0.4067 C   0  0  0  0  0  0
   -3.1184   -7.0051    0.4590 C   0  0  0  0  0  0
   -2.5512   -7.6361   -0.8227 C   0  0  0  0  0  0
   -1.1375   -7.1123   -1.1228 C   0  0  0  0  0  0
   -1.0868   -5.5736   -1.1992 C   0  0  0  0  0  0
   -4.1672    1.3769    0.6327 H   0  0  0  0  0  0
    0.4411    2.7833   -0.7083 H   0  0  0  0  0  0
   -1.3306    4.4448   -0.3453 H   0  0  0  0  0  0
   -3.5889    3.7637    0.3086 H   0  0  0  0  0  0
   -2.9459   -1.2217    0.5160 H   0  0  0  0  0  0
   -2.6286   -2.9825   -0.2633 H   0  0  0  0  0  0
   -1.0853   -5.1256    0.8719 H   0  0  0  0  0  0
   -3.4336   -5.0693    1.3690 H   0  0  0  0  0  0
   -3.8419   -5.1503   -0.3337 H   0  0  0  0  0  0
   -2.5346   -7.3427    1.3168 H   0  0  0  0  0  0
   -4.1357   -7.3605    0.6280 H   0  0  0  0  0  0
   -2.5318   -8.7223   -0.7253 H   0  0  0  0  0  0
   -3.2109   -7.4161   -1.6636 H   0  0  0  0  0  0
   -0.4525   -7.4568   -0.3463 H   0  0  0  0  0  0
   -0.7739   -7.5413   -2.0574 H   0  0  0  0  0  0
   -1.6178   -5.2644   -2.1009 H   0  0  0  0  0  0
   -0.0495   -5.2598   -1.3223 H   0  0  0  0  0  0
    3.5710    2.5744   -2.2258 C   0  0  0  0  0  0
    2.7951    1.4822   -1.5146 C   0  0  0  0  0  0
    3.0331    1.2214   -0.1009 C   0  0  0  0  0  0
    3.8331    1.7909    0.6398 O   0  0  0  0  0  0
    2.2173    0.2254    0.2893 O   0  0  0  0  0  0
    1.4127   -0.2247   -0.7809 C   0  0  2  0  0  0
    1.8367    0.6460   -1.9295 C   0  0  0  0  0  0
    3.4372    3.5341   -1.7244 H   0  0  0  0  0  0
    3.2273    2.6798   -3.2553 H   0  0  0  0  0  0
    4.6358    2.3391   -2.2450 H   0  0  0  0  0  0
    1.6572   -1.2630   -0.9987 H   0  0  0  0  0  0
    1.4066    0.5756   -2.9177 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 36 45  1  0  0  0
 36 37  1  0  0  0
 37 42  2  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 40  1  0  0  0
 40 41  1  0  0  0
 41 42  1  0  0  0
 41 46  1  0  0  0
 42 47  1  0  0  0
M  END
> <s_m_entry_id>
7349

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34134.9021681842

> <r_psp_Prime_Solv_GB>
-5195.29954301329

> <r_psp_Prime_Coulomb>
-26469.460017822

> <r_psp_Prime_vdW>
-4057.2312728249

> <r_psp_Prime_Covalent>
4408.09053801041

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2174.5262788906

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.223059656326

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.062796917496

> <r_psp_Prime_Bond_SGB>
49982.354700437

> <r_psp_Prime_Angle_Covalent>
2223.17741397986

> <r_psp_Prime_Angle_SGB>
-21658.8240087024

> <r_psp_Prime_Torsion_Covalent>
1717.85032711306

> <r_psp_Prime_NB14_LJ>
4238.4197548426

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25576.8755188212

> <r_psp_Prime_NB14_SGB>
-15631.3723413122

> <r_psp_Prime_NBShort_LJ>
-7880.98323555226

> <r_psp_Prime_NBShort_Lipo>
-2174.5262788906

> <r_psp_Prime_NBShort_Elec>
-53064.5909025997

> <r_psp_Prime_NBShort_SGB>
18029.2695138377

> <r_psp_Prime_NBLong_LJ>
-414.667792115235

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.25536595652

> <r_psp_Prime_NBLong_SGB>
-1169.97017820928

> <r_psp_Prime_Self_SGB>
-34746.7572290641

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
273

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDQEhdKE9DMz1PKVtDSF09QzNbQ0gzXSljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
25.212193

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,313496242-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1096

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.89588999621004

> <r_i_glide_ligand_efficiency>
-0.355835599848402

> <r_i_glide_ligand_efficiency_sa>
-1.04046960472796

> <r_i_glide_ligand_efficiency_ln>
-2.10859251741261

> <r_i_glide_gscore>
-8.89588999621004

> <r_i_glide_evdw>
-45.3656959533691

> <r_i_glide_ecoul>
-1.00242698192596

> <r_i_glide_energy>
-46.3681229352951

> <r_i_glide_einternal>
3.4387571811676

> <r_i_glide_emodel>
-67.4593168707658

> <i_i_glide_confnum>
19

> <i_i_glide_posenum>
148

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
313496242

> <s_rge_R1_s_m_title>
313496242

> <s_rge_R1_s_m_entry_id>
16849

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.464

> <s_rge_R1_s_m_smiles>
[*]c(c1)oc(O)c1C

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
356

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
464

> <r_rge_R1_r_sd_MW>
98.0999

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
2

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
33.37

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
1.3298

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Cc1c(O)occ1

> <i_rge_R1_i_sd_canvasUID>
408

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Cc1c(O)occ1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
a42d7c595efaa23159788a9f59c4190f61b09aa31704e82b3ec026fc

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-43.9773657638507

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-1.56192705410649

> <r_psp_MMGBSA_dG_Bind_Covalent>
0.920017028726761

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.125454573145021

> <r_psp_MMGBSA_dG_Bind_Lipo>
-22.708010542478

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
23.8700418333219

> <r_psp_MMGBSA_dG_Bind_vdW>
-44.3720324560918

> <r_psp_Lig_Strain_Energy>
5.25059865800216

> <r_psp_Lig_Strain_Coulomb>
1.42736078078938

> <r_psp_Lig_Strain_Covalent>
0.920217896839006

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0949916481613229

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.259505541877303

> <r_psp_Lig_Strain_vdW>
3.25751717041241

> <r_psp_Ligand_Energy>
4.32623831340189

> <r_psp_Ligand_Coulomb>
-8.98227682489608

> <r_psp_Ligand_Covalent>
16.7639951602781

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.29363601064487

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.6178044840191

> <r_psp_Ligand_vdW>
10.4559604726838

> <r_psp_Complex_Energy>
-34134.9021681842

> <r_psp_Complex_Coulomb>
-26469.460017822

> <r_psp_Complex_Covalent>
4408.09053801041

> <r_psp_Complex_Hbond>
-550.223059656326

> <r_psp_Complex_Lipo>
-2174.5262788906

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5195.29954301329

> <r_psp_Complex_vdW>
-4057.2312728249

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-49.227964421807

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-2.98928783493466

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.125454573144793

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-22.6130188943116

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
24.1295473752016

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-47.6295496265088

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.75909463055403

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.63864194583104

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.4239535813369

> <r_i_glide_lipo>
-4.69206603125248

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.44575377913578

> <r_i_glide_erotb>
0.66057865913557

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
439

> <s_epik_Chemistry_Notes>
This compound has an ester and may undergo hydrolysis at high or low pH.

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   338.405

> <r_qp_dipole>
    11.322

> <r_qp_SASA>
   634.646

> <r_qp_FOSA>
   335.574

> <r_qp_FISA>
   109.478

> <r_qp_PISA>
   189.594

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1106.316

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.1158660

> <r_qp_ACxDN^.5/SA>
   0.0122559

> <r_qp_glob>
   0.8151167

> <r_qp_QPpolrz>
    38.647

> <r_qp_QPlogPC16>
    11.036

> <r_qp_QPlogPoct>
    20.005

> <r_qp_QPlogPw>
    11.186

> <r_qp_QPlogPo/w>
     3.242

> <r_qp_QPlogS>
    -5.460

> <r_qp_CIQPlogS>
    -4.606

> <r_qp_QPlogHERG>
    -5.428

> <r_qp_QPPCaco>
   907.243

> <r_qp_QPlogBB>
    -0.656

> <r_qp_QPPMDCK>
   445.301

> <r_qp_QPlogKp>
    -2.677

> <r_qp_IP(eV)>
     8.711

> <r_qp_EA(eV)>
     0.688

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.435

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    88.303

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
7

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.00246561331665697

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,313498040
                    3D
 Structure written by MMmdl.
 43 46  0  0  1  0            999 V2000
   -3.1738    1.7482   -0.0000 C   0  0  0  0  0  0
   -2.0791    0.8763   -0.0000 C   0  0  0  0  0  0
   -2.2098   -0.5413   -0.0000 C   0  0  0  0  0  0
   -3.5212   -1.0677   -0.0000 C   0  0  0  0  0  0
   -4.6156   -0.2058   -0.0000 C   0  0  0  0  0  0
   -4.4422    1.1729   -0.0000 C   0  0  0  0  0  0
   -0.8655   -1.1046    0.0000 C   0  0  0  0  0  0
    0.0340   -0.0037    0.0000 C   0  0  0  0  0  0
   -0.7362    1.1424   -0.0000 N   0  0  0  0  0  0
    1.4977    0.0770    0.0000 C   0  0  0  0  0  0
    2.0082    1.3285   -0.0000 N   0  0  0  0  0  0
    2.2165   -0.9195    0.0000 O   0  0  0  0  0  0
    3.4295    1.6893    0.0000 C   0  0  0  0  0  0
    3.8563    2.4460   -1.2822 C   0  0  0  0  0  0
    5.3284    2.9044   -1.2687 C   0  0  0  0  0  0
    5.6770    3.6990    0.0000 C   0  0  0  0  0  0
    5.3284    2.9044    1.2687 C   0  0  0  0  0  0
    3.8563    2.4460    1.2822 C   0  0  0  0  0  0
   -3.0515    2.8214   -0.0000 H   0  0  0  0  0  0
   -3.7069   -2.1297    0.0000 H   0  0  0  0  0  0
   -5.6155   -0.6150   -0.0000 H   0  0  0  0  0  0
   -5.3127    1.8126   -0.0000 H   0  0  0  0  0  0
   -0.3145    2.0594   -0.0000 H   0  0  0  0  0  0
    1.3647    2.1054   -0.0000 H   0  0  0  0  0  0
    4.0300    0.7764   -0.0000 H   0  0  0  0  0  0
    3.6843    1.8199   -2.1591 H   0  0  0  0  0  0
    3.2277    3.3303   -1.4012 H   0  0  0  0  0  0
    5.9789    2.0310   -1.3383 H   0  0  0  0  0  0
    5.5372    3.5076   -2.1532 H   0  0  0  0  0  0
    6.7375    3.9542    0.0000 H   0  0  0  0  0  0
    5.1337    4.6451    0.0000 H   0  0  0  0  0  0
    5.9789    2.0310    1.3383 H   0  0  0  0  0  0
    5.5372    3.5076    2.1532 H   0  0  0  0  0  0
    3.2277    3.3303    1.4012 H   0  0  0  0  0  0
    3.6843    1.8199    2.1591 H   0  0  0  0  0  0
   -1.8911   -5.6541    0.0000 O   0  0  0  0  0  0
   -1.1881   -4.6454    0.0000 C   0  0  0  0  0  0
    0.3145   -4.5250    0.0000 C   0  0  0  0  0  0
    0.5377   -3.1132   -0.0000 N   0  0  0  0  0  0
   -0.6074   -2.5659    0.0000 C   0  0  0  0  0  0
   -1.6761   -3.4195    0.0000 O   0  0  0  0  0  0
    0.7644   -4.9681    0.8891 H   0  0  0  0  0  0
    0.7644   -4.9681   -0.8891 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  2  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 38 43  1  0  0  0
 38 42  1  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 40 41  1  0  0  0
M  END
> <s_m_entry_id>
7122

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34138.0515489141

> <r_psp_Prime_Solv_GB>
-5190.6567500242

> <r_psp_Prime_Coulomb>
-26492.2271423432

> <r_psp_Prime_vdW>
-4057.71423378797

> <r_psp_Prime_Covalent>
4417.78055915471

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2168.83626068228

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.145187243655

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.242145745474

> <r_psp_Prime_Bond_SGB>
49992.3420198095

> <r_psp_Prime_Angle_Covalent>
2222.30314394974

> <r_psp_Prime_Angle_SGB>
-21667.7427697798

> <r_psp_Prime_Torsion_Covalent>
1728.2352694595

> <r_psp_Prime_NB14_LJ>
4237.63549492708

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25549.4264885008

> <r_psp_Prime_NB14_SGB>
-15621.4894499262

> <r_psp_Prime_NBShort_LJ>
-7880.77898196831

> <r_psp_Prime_NBShort_Lipo>
-2168.83626068228

> <r_psp_Prime_NBShort_Elec>
-53060.4240213567

> <r_psp_Prime_NBShort_SGB>
18025.1393514322

> <r_psp_Prime_NBLong_LJ>
-414.570746746737

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1018.77039051268

> <r_psp_Prime_NBLong_SGB>
-1166.21231302172

> <r_psp_Prime_Self_SGB>
-34752.6935885382

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
46

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKEMoTzMpPU5bQ0gyXUMzPU8pYyhbbkhdMilDKD1PKVtOSF1bQ0hdNFtDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl00

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
36.579693

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,313498040-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1715

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.62333766193626

> <r_i_glide_ligand_efficiency>
-0.359305735914011

> <r_i_glide_ligand_efficiency_sa>
-1.03641708536401

> <r_i_glide_ligand_efficiency_ln>
-2.06396040168255

> <r_i_glide_gscore>
-8.62333766193626

> <r_i_glide_evdw>
-44.3436126708984

> <r_i_glide_ecoul>
-2.20581960678101

> <r_i_glide_energy>
-46.5494322776794

> <r_i_glide_einternal>
5.55145788192749

> <r_i_glide_emodel>
-65.8749208903994

> <i_i_glide_confnum>
27

> <i_i_glide_posenum>
213

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
313498040

> <s_rge_R1_s_m_title>
313498040

> <s_rge_R1_s_m_entry_id>
17416

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.744

> <s_rge_R1_s_m_smiles>
[*]c1ncc(o1)O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
603

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
744

> <r_rge_R1_r_sd_MW>
85.0614

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
3

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
46.26

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.1806

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Oc1cnco1

> <i_rge_R1_i_sd_canvasUID>
685

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Oc1cnco1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
d4ec02344cdaa6993f2667d08284210b6857efc7a278dc29624b176b

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-39.6670486781513

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-7.15433578852753

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.03539901895056

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0475821604740077

> <r_psp_MMGBSA_dG_Bind_Lipo>
-17.6432388462927

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
28.8418292726265

> <r_psp_MMGBSA_dG_Bind_vdW>
-45.6991201743408

> <r_psp_Lig_Strain_Energy>
3.91697163987249

> <r_psp_Lig_Strain_Coulomb>
1.04198475656641

> <r_psp_Lig_Strain_Covalent>
2.03559988706157

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.00332047038105454

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.355408151420932

> <r_psp_Lig_Strain_vdW>
1.19811561804648

> <r_psp_Ligand_Energy>
-3.13345950219218

> <r_psp_Ligand_Coulomb>
-26.1569926116641

> <r_psp_Ligand_Covalent>
25.3386343143549

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-0.668389498505314

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-12.9467989342381

> <r_psp_Ligand_vdW>
11.3000872278604

> <r_psp_Complex_Energy>
-34138.0515489141

> <r_psp_Complex_Coulomb>
-26492.2271423432

> <r_psp_Complex_Covalent>
4417.78055915471

> <r_psp_Complex_Hbond>
-550.145187243655

> <r_psp_Complex_Lipo>
-2168.83626068228

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.6567500242

> <r_psp_Complex_vdW>
-4057.71423378797

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-43.5840203179687

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-8.19632054513568

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868110368901

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0475821604737803

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-17.6399183759067

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
29.1972374240486

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-46.8972357923922

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.65279369492297

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.47919054238446

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.49414495093949

> <r_i_glide_lipo>
-3.90401652640086

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.87937820531235

> <r_i_glide_erotb>
0.70811064433902

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
844

> <s_epik_Chemistry_Notes>
This compound has an imine and may undergo hydrolysis.

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
1

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   325.366

> <r_qp_dipole>
    10.185

> <r_qp_SASA>
   619.514

> <r_qp_FOSA>
   298.458

> <r_qp_FISA>
   131.146

> <r_qp_PISA>
   189.909

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1058.484

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     6.500

> <r_qp_dip^2/V>
   0.0980049

> <r_qp_ACxDN^.5/SA>
   0.0148381

> <r_qp_glob>
   0.8107809

> <r_qp_QPpolrz>
    36.736

> <r_qp_QPlogPC16>
    10.719

> <r_qp_QPlogPoct>
    19.711

> <r_qp_QPlogPw>
    12.284

> <r_qp_QPlogPo/w>
     2.408

> <r_qp_QPlogS>
    -4.908

> <r_qp_CIQPlogS>
    -3.994

> <r_qp_QPlogHERG>
    -5.499

> <r_qp_QPPCaco>
   565.248

> <r_qp_QPlogBB>
    -0.887

> <r_qp_QPPMDCK>
   267.024

> <r_qp_QPlogKp>
    -3.076

> <r_qp_IP(eV)>
     8.690

> <r_qp_EA(eV)>
     0.920

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.141

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    90.306

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    97.802

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
7

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00337954350018518

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,313574914
                    3D
 Structure written by MMmdl.
 47 49  0  0  1  0            999 V2000
   -3.2794    1.6282   -0.0221 C   0  0  0  0  0  0
   -2.2230    0.7107   -0.0416 C   0  0  0  0  0  0
   -0.8595    1.1092    0.0256 C   0  0  0  0  0  0
   -0.5693    2.4819    0.1153 C   0  0  0  0  0  0
   -1.6176    3.4002    0.1345 C   0  0  0  0  0  0
   -2.9425    2.9788    0.0672 C   0  0  0  0  0  0
   -0.0476   -0.0807   -0.0213 C   0  0  0  0  0  0
   -0.9338   -1.1667   -0.0959 C   0  0  0  0  0  0
   -2.2182   -0.6603   -0.1224 N   0  0  0  0  0  0
   -0.6388   -2.5875   -0.1704 C   0  0  0  0  0  0
   -1.7081   -3.4048   -0.0690 N   0  0  0  0  0  0
    0.5136   -3.0034   -0.2927 O   0  0  0  0  0  0
   -1.6713   -4.8685   -0.1091 C   0  0  0  0  0  0
   -2.9257   -5.5230    0.5180 C   0  0  0  0  0  0
   -2.9053   -7.0637    0.4739 C   0  0  0  0  0  0
   -2.6216   -7.6015   -0.9379 C   0  0  0  0  0  0
   -1.3157   -7.0203   -1.5033 C   0  0  0  0  0  0
   -1.3048   -5.4788   -1.4884 C   0  0  0  0  0  0
   -4.3118    1.3147   -0.0733 H   0  0  0  0  0  0
    0.4528    2.8272    0.1682 H   0  0  0  0  0  0
   -1.3986    4.4558    0.2020 H   0  0  0  0  0  0
   -3.7301    3.7180    0.0843 H   0  0  0  0  0  0
   -3.0265   -1.2615   -0.1884 H   0  0  0  0  0  0
   -2.6277   -2.9901   -0.0544 H   0  0  0  0  0  0
   -0.8577   -5.1656    0.5582 H   0  0  0  0  0  0
   -3.0456   -5.1944    1.5516 H   0  0  0  0  0  0
   -3.8096   -5.1847   -0.0254 H   0  0  0  0  0  0
   -2.1429   -7.4342    1.1610 H   0  0  0  0  0  0
   -3.8558   -7.4572    0.8361 H   0  0  0  0  0  0
   -2.5648   -8.6905   -0.9160 H   0  0  0  0  0  0
   -3.4521   -7.3521   -1.6001 H   0  0  0  0  0  0
   -0.4727   -7.3913   -0.9181 H   0  0  0  0  0  0
   -1.1589   -7.3816   -2.5204 H   0  0  0  0  0  0
   -2.0248   -5.1294   -2.2302 H   0  0  0  0  0  0
   -0.3244   -5.1287   -1.8140 H   0  0  0  0  0  0
    1.4771   -0.0677    0.0257 C   0  0  0  0  0  0
    2.0446    0.1238    1.4530 C   0  0  2  0  0  0
    3.5798    0.2857    1.4711 C   0  0  0  0  0  0
    3.9961    1.3046    0.7184 F   0  0  0  0  0  0
    4.0736    0.4565    2.6989 F   0  0  0  0  0  0
    1.6670   -1.0010    2.2970 N   0  0  0  0  0  0
    1.6043    1.0226    1.8870 H   0  0  0  0  0  0
    1.9094   -0.9624   -0.4206 H   0  0  0  0  0  0
    1.8361    0.7434   -0.6091 H   0  0  0  0  0  0
    4.0668   -0.6029    1.0663 H   0  0  0  0  0  0
    1.9761   -0.8406    3.2452 H   0  0  0  0  0  0
    0.6611   -1.0891    2.3237 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 41  1  0  0  0
 37 42  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 45  1  0  0  0
 41 46  1  0  0  0
 41 47  1  0  0  0
M  END
> <s_m_entry_id>
7399

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34082.0865217935

> <r_psp_Prime_Solv_GB>
-5187.99140936042

> <r_psp_Prime_Coulomb>
-26440.0324795302

> <r_psp_Prime_vdW>
-4051.78261501135

> <r_psp_Prime_Covalent>
4413.75100891385

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2169.66414555599

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.114347261772

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.334556823036

> <r_psp_Prime_Bond_SGB>
49983.4890213588

> <r_psp_Prime_Angle_Covalent>
2224.65533800171

> <r_psp_Prime_Angle_SGB>
-21647.3256515311

> <r_psp_Prime_Torsion_Covalent>
1721.7611140891

> <r_psp_Prime_NB14_LJ>
4240.15948775773

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25642.160634569

> <r_psp_Prime_NB14_SGB>
-15638.5648853359

> <r_psp_Prime_NBShort_LJ>
-7877.40931863193

> <r_psp_Prime_NBShort_Lipo>
-2169.66414555599

> <r_psp_Prime_NBShort_Elec>
-53102.7139414949

> <r_psp_Prime_NBShort_SGB>
18027.7307444646

> <r_psp_Prime_NBLong_LJ>
-414.532784137147

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1020.52082739566

> <r_psp_Prime_NBLong_SGB>
-1163.11727408237

> <r_psp_Prime_Self_SGB>
-34750.2033642345

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
323

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NASF0oW0NIXShGKUYpW05IMl0pYyhbbkhdMilDKD1PKVtOSF1bQ0hdM1tDSDJdW0NIMl1bQ0gyXVtDSDJdW0NIMl0z

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_epik_Ionization_Penalty>
  0.3719

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.3719

> <r_epik_State_Penalty>
  0.3694

> <r_epik_Charging_Adjusted_Penalty>
0.36935585505464

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.098359

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,313574914-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2384

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-6.74313881436679

> <r_i_glide_ligand_efficiency>
-0.280964117265283

> <r_i_glide_ligand_efficiency_sa>
-0.810440753936768

> <r_i_glide_ligand_efficiency_ln>
-1.61394254075593

> <r_i_glide_gscore>
-7.11253881436679

> <r_i_glide_evdw>
-36.0166549682617

> <r_i_glide_ecoul>
-0.737005591392517

> <r_i_glide_energy>
-36.7536605596542

> <r_i_glide_einternal>
3.14604258537292

> <r_i_glide_emodel>
-49.8529416229377

> <i_i_glide_confnum>
113

> <i_i_glide_posenum>
301

> <r_i_glide_eff_state_penalty>
0.3694

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
313574914

> <s_rge_R1_s_m_title>
313574914

> <s_rge_R1_s_m_entry_id>
17958

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.989

> <s_rge_R1_s_m_smiles>
[*]CC(C(F)F)N

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
817

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
989

> <r_rge_R1_r_sd_MW>
95.0912

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.02

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.243

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(C(F)F)N

> <i_rge_R1_i_sd_canvasUID>
930

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(C(F)F)N

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
3547774fb62a95fec8a64b3bb03aa0f78e59e909fbe6d1cfdeb1a17d

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-32.6550157252714

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-0.964050966955256

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.19014495376996

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0167421785905617

> <r_psp_MMGBSA_dG_Bind_Lipo>
-17.9794078270634

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
25.5565816593062

> <r_psp_MMGBSA_dG_Bind_vdW>
-41.4415413656466

> <r_psp_Lig_Strain_Energy>
6.2537579604188

> <r_psp_Lig_Strain_Coulomb>
2.25171834451005

> <r_psp_Lig_Strain_Covalent>
2.19034582188313

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0485997959209801

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
-0.205584491325027

> <r_psp_Lig_Strain_vdW>
1.96867848942965

> <r_psp_Ligand_Energy>
45.8195346655749

> <r_psp_Ligand_Coulomb>
19.8473853797062

> <r_psp_Ligand_Covalent>
21.1543381386683

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.16010539145046

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-6.99621065713609

> <r_psp_Ligand_vdW>
12.9741271957868

> <r_psp_Complex_Energy>
-34082.0865217935

> <r_psp_Complex_Coulomb>
-26440.0324795302

> <r_psp_Complex_Covalent>
4413.75100891385

> <r_psp_Complex_Hbond>
-550.114347261772

> <r_psp_Complex_Lipo>
-2169.66414555599

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.99140936042

> <r_psp_Complex_vdW>
-4051.78261501135

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-38.9087736856382

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.21576931150412

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868112187891

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0167421785903343

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-18.0280076229792

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
25.7621661506328

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-43.4102198550809

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.36062565521964

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.04093848282946

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-7.81584370408935

> <r_i_glide_lipo>
-3.811501585111

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.22854173682951

> <r_i_glide_erotb>
0.83888809469569

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2417

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   335.396

> <r_qp_dipole>
     8.913

> <r_qp_SASA>
   620.312

> <r_qp_FOSA>
   293.052

> <r_qp_FISA>
    81.583

> <r_qp_PISA>
   167.618

> <r_qp_WPSA>
    78.058

> <r_qp_volume>
  1080.217

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0735447

> <r_qp_ACxDN^.5/SA>
   0.0112846

> <r_qp_glob>
   0.8207842

> <r_qp_QPpolrz>
    35.467

> <r_qp_QPlogPC16>
    10.382

> <r_qp_QPlogPoct>
    20.267

> <r_qp_QPlogPw>
    11.137

> <r_qp_QPlogPo/w>
     3.341

> <r_qp_QPlogS>
    -3.968

> <r_qp_CIQPlogS>
    -3.722

> <r_qp_QPlogHERG>
    -5.957

> <r_qp_QPPCaco>
   416.051

> <r_qp_QPlogBB>
     0.045

> <r_qp_QPPMDCK>
   567.775

> <r_qp_QPlogKp>
    -4.015

> <r_qp_IP(eV)>
     8.579

> <r_qp_EA(eV)>
     0.596

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.355

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    93.388

> <r_qp_SAfluorine>
    78.058

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    71.697

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00348752958431361

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,313574914
                    3D
 Structure written by MMmdl.
 47 49  0  0  1  0            999 V2000
   -3.3330    1.7053   -0.3006 C   0  0  0  0  0  0
   -2.2751    0.7967   -0.1854 C   0  0  0  0  0  0
   -0.9172    1.2082   -0.0777 C   0  0  0  0  0  0
   -0.6361    2.5859   -0.0890 C   0  0  0  0  0  0
   -1.6860    3.4952   -0.2059 C   0  0  0  0  0  0
   -3.0043    3.0606   -0.3092 C   0  0  0  0  0  0
   -0.1038    0.0220    0.0259 C   0  0  0  0  0  0
   -0.9806   -1.0693   -0.0401 C   0  0  0  0  0  0
   -2.2653   -0.5761   -0.1457 N   0  0  0  0  0  0
   -0.6781   -2.4850    0.0584 C   0  0  0  0  0  0
   -1.6812   -3.3104   -0.3056 N   0  0  0  0  0  0
    0.4261   -2.8842    0.4305 O   0  0  0  0  0  0
   -1.6374   -4.7739   -0.2919 C   0  0  0  0  0  0
   -1.5803   -5.4163    1.1202 C   0  0  0  0  0  0
   -1.5938   -6.9578    1.1008 C   0  0  0  0  0  0
   -2.7422   -7.5217    0.2484 C   0  0  0  0  0  0
   -2.7023   -6.9577   -1.1809 C   0  0  0  0  0  0
   -2.7138   -5.4167   -1.2000 C   0  0  0  0  0  0
   -4.3603    1.3815   -0.3808 H   0  0  0  0  0  0
    0.3801    2.9419   -0.0072 H   0  0  0  0  0  0
   -1.4737    4.5544   -0.2150 H   0  0  0  0  0  0
   -3.7935    3.7930   -0.3974 H   0  0  0  0  0  0
   -3.0689   -1.1855   -0.1866 H   0  0  0  0  0  0
   -2.5754   -2.9019   -0.5322 H   0  0  0  0  0  0
   -0.6923   -5.0520   -0.7659 H   0  0  0  0  0  0
   -0.6944   -5.0773    1.6587 H   0  0  0  0  0  0
   -2.4455   -5.0810    1.6940 H   0  0  0  0  0  0
   -0.6422   -7.3205    0.7088 H   0  0  0  0  0  0
   -1.6657   -7.3405    2.1196 H   0  0  0  0  0  0
   -2.6842   -8.6103    0.2196 H   0  0  0  0  0  0
   -3.6993   -7.2789    0.7131 H   0  0  0  0  0  0
   -1.8048   -7.3177   -1.6865 H   0  0  0  0  0  0
   -3.5468   -7.3415   -1.7548 H   0  0  0  0  0  0
   -3.6991   -5.0876   -0.8655 H   0  0  0  0  0  0
   -2.5965   -5.0691   -2.2276 H   0  0  0  0  0  0
    1.4133    0.0201    0.1724 C   0  0  0  0  0  0
    1.8934   -0.0574    1.6427 C   0  0  1  0  0  0
    3.4235   -0.2313    1.7608 C   0  0  0  0  0  0
    3.8512   -0.2812    3.0238 F   0  0  0  0  0  0
    3.8657   -1.3231    1.1363 F   0  0  0  0  0  0
    1.4804    1.1331    2.3730 N   0  0  0  0  0  0
    1.4162   -0.9132    2.1225 H   0  0  0  0  0  0
    1.8260   -0.8249   -0.3791 H   0  0  0  0  0  0
    1.8459    0.8959   -0.3137 H   0  0  0  0  0  0
    3.9443    0.6076    1.2966 H   0  0  0  0  0  0
    1.8176    1.0781    3.3236 H   0  0  0  0  0  0
    1.9111    1.9500    1.9644 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 36 43  1  0  0  0
 36 44  1  0  0  0
 37 38  1  0  0  0
 37 41  1  0  0  0
 37 42  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 45  1  0  0  0
 41 46  1  0  0  0
 41 47  1  0  0  0
M  END
> <s_m_entry_id>
7396

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34089.2566354137

> <r_psp_Prime_Solv_GB>
-5187.4996776611

> <r_psp_Prime_Coulomb>
-26442.6579440424

> <r_psp_Prime_vdW>
-4059.00682532861

> <r_psp_Prime_Covalent>
4418.57440661545

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2171.7660029558

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.648058053726

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.491574490473

> <r_psp_Prime_Bond_SGB>
49977.1183898732

> <r_psp_Prime_Angle_Covalent>
2222.8743355813

> <r_psp_Prime_Angle_SGB>
-21644.7909140458

> <r_psp_Prime_Torsion_Covalent>
1728.20849654368

> <r_psp_Prime_NB14_LJ>
4237.88894349332

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25648.1419397003

> <r_psp_Prime_NB14_SGB>
-15636.9962345052

> <r_psp_Prime_NBShort_LJ>
-7882.19588378807

> <r_psp_Prime_NBShort_Lipo>
-2171.7660029558

> <r_psp_Prime_NBShort_Elec>
-53107.5935196157

> <r_psp_Prime_NBShort_SGB>
18023.9146956372

> <r_psp_Prime_NBLong_LJ>
-414.699885033855

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1016.793635873

> <r_psp_Prime_NBLong_SGB>
-1160.78456913926

> <r_psp_Prime_Self_SGB>
-34745.9610454814

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
320

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKFtDSDJdW0NAQEhdKFtDSF0oRilGKVtOSDJdKWMoW25IXTIpQyg9TylbTkhdW0NIXTNbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdMw==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_epik_Ionization_Penalty>
  0.3719

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.3719

> <r_epik_State_Penalty>
  0.3694

> <r_epik_Charging_Adjusted_Penalty>
0.36935585505464

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
35.746763

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,313574914-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
2383

> <i_i_glide_rotatable_bonds>
6

> <r_i_docking_score>
-7.9834293145649

> <r_i_glide_ligand_efficiency>
-0.332642888106871

> <r_i_glide_ligand_efficiency_sa>
-0.959508123859443

> <r_i_glide_ligand_efficiency_ln>
-1.91080097067587

> <r_i_glide_gscore>
-8.35282931456489

> <r_i_glide_evdw>
-36.2726402282715

> <r_i_glide_ecoul>
-2.51351714134216

> <r_i_glide_energy>
-38.7861573696136

> <r_i_glide_einternal>
6.31314849853516

> <r_i_glide_emodel>
-54.1613040029138

> <i_i_glide_confnum>
73

> <i_i_glide_posenum>
229

> <r_i_glide_eff_state_penalty>
0.3694

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
313574914

> <s_rge_R1_s_m_title>
313574914

> <s_rge_R1_s_m_entry_id>
17958

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.989

> <s_rge_R1_s_m_smiles>
[*]CC(C(F)F)N

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
817

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
989

> <r_rge_R1_r_sd_MW>
95.0912

> <i_rge_R1_i_sd_RB>
1

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
0

> <i_rge_R1_i_sd_HBD>
0

> <r_rge_R1_r_sd_PSA>
26.02

> <i_rge_R1_i_sd_ChiralCenterCount>
1

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
1

> <i_rge_R1_i_sd_RingCount>
0

> <r_rge_R1_r_sd_AlogP>
0.243

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
CC(C(F)F)N

> <i_rge_R1_i_sd_canvasUID>
930

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
CC(C(F)F)N

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
69d4df14b4ebfb94d74a667bfba55428990240471e9112a08c581328

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-42.3189051979134

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-7.0983075480508

> <r_psp_MMGBSA_dG_Bind_Covalent>
5.83496925925556

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.550452970545166

> <r_psp_MMGBSA_dG_Bind_Lipo>
-19.9716540939266

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
27.4308901803552

> <r_psp_MMGBSA_dG_Bind_vdW>
-47.9643500249167

> <r_psp_Lig_Strain_Energy>
6.51886869802655

> <r_psp_Lig_Strain_Coulomb>
0.0824615900241241

> <r_psp_Lig_Strain_Covalent>
5.83517012736827

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0403833770389488

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.395623896638881

> <r_psp_Lig_Strain_vdW>
0.165229706956332

> <r_psp_Ligand_Energy>
48.3133105179753

> <r_psp_Ligand_Coulomb>
23.3561774486574

> <r_psp_Ligand_Covalent>
22.3329115347832

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.26971652439539

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-8.37878747886961

> <r_psp_Ligand_vdW>
12.2727255377997

> <r_psp_Complex_Energy>
-34089.2566354137

> <r_psp_Complex_Coulomb>
-26442.6579440424

> <r_psp_Complex_Covalent>
4418.57440661545

> <r_psp_Complex_Hbond>
-550.648058053726

> <r_psp_Complex_Lipo>
-2171.7660029558

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5187.4996776611

> <r_psp_Complex_vdW>
-4059.00682532861

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-48.8377738958879

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-7.18076913811456

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.550452970544939

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.0120374709604

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
27.0352662837186

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.1295797318776

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.76328771657973

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.64493157486959

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-10.1288559018851

> <r_i_glide_lipo>
-4.33124155662216

> <r_i_glide_hbond>
-0.141773382058831

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.52804288796469

> <r_i_glide_erotb>
0.83888809469569

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1863

> <i_qp_#stars>
0

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
5

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
1

> <r_qp_mol_MW>
   335.396

> <r_qp_dipole>
     6.778

> <r_qp_SASA>
   619.300

> <r_qp_FOSA>
   293.348

> <r_qp_FISA>
    79.426

> <r_qp_PISA>
   167.989

> <r_qp_WPSA>
    78.536

> <r_qp_volume>
  1077.294

> <r_qp_donorHB>
     4.000

> <r_qp_accptHB>
     3.500

> <r_qp_dip^2/V>
   0.0426403

> <r_qp_ACxDN^.5/SA>
   0.0113031

> <r_qp_glob>
   0.8206417

> <r_qp_QPpolrz>
    35.353

> <r_qp_QPlogPC16>
    10.338

> <r_qp_QPlogPoct>
    19.795

> <r_qp_QPlogPw>
    11.123

> <r_qp_QPlogPo/w>
     3.340

> <r_qp_QPlogS>
    -3.953

> <r_qp_CIQPlogS>
    -3.722

> <r_qp_QPlogHERG>
    -5.961

> <r_qp_QPPCaco>
   436.114

> <r_qp_QPlogBB>
     0.067

> <r_qp_QPPMDCK>
   601.036

> <r_qp_QPlogKp>
    -3.974

> <r_qp_IP(eV)>
     8.425

> <r_qp_EA(eV)>
     0.446

> <i_qp_#metab>
3

> <r_qp_QPlogKhsa>
     0.348

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    93.748

> <r_qp_SAfluorine>
    78.536

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    71.471

> <i_qp_#NandO>
4

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
15

> <i_qp_#in34>
0

> <i_qp_#in56>
15

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00397033503206552

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,313607647
                    3D
 Structure written by MMmdl.
 52 55  0  0  1  0            999 V2000
   -1.1310    5.0359   -0.0324 C   0  0  0  0  0  0
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    1.1321    3.3163    0.0215 C   0  0  0  0  0  0
    1.2769    4.7021    0.0181 C   0  0  0  0  0  0
    0.1678    5.5406   -0.0077 C   0  0  0  0  0  0
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   -5.8608   -0.0942    2.1538 H   0  0  0  0  0  0
    0.0486    0.2477    0.0040 N   0  0  0  0  0  0
    1.4940    0.0999    0.0288 C   0  0  0  0  0  0
    1.9422   -1.3717    0.0322 C   0  0  0  0  0  0
    3.4748   -1.5450    0.0466 C   0  0  0  0  0  0
    4.1039   -1.0171    1.1956 O   0  0  0  0  0  0
    4.0471   -2.7856   -0.5895 C   0  0  0  0  0  0
    4.1928   -1.4341   -1.2738 C   0  0  0  0  0  0
   -0.4252   -0.6448    0.0005 H   0  0  0  0  0  0
    1.9287    0.6007   -0.8370 H   0  0  0  0  0  0
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    5.0490   -1.1657    1.1193 H   0  0  0  0  0  0
    4.9874   -3.2182   -0.2459 H   0  0  0  0  0  0
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  5 21  1  0  0  0
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  8  9  1  0  0  0
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M  END
> <s_m_entry_id>
7639

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34120.3044341417

> <r_psp_Prime_Solv_GB>
-5185.12613134302

> <r_psp_Prime_Coulomb>
-26491.7174379772

> <r_psp_Prime_vdW>
-4056.70747291865

> <r_psp_Prime_Covalent>
4436.6244348251

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2176.97769835694

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.147594383458

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.569900882061

> <r_psp_Prime_Bond_SGB>
49976.6069679992

> <r_psp_Prime_Angle_Covalent>
2224.72788262133

> <r_psp_Prime_Angle_SGB>
-21658.7381923411

> <r_psp_Prime_Torsion_Covalent>
1744.32665132171

> <r_psp_Prime_NB14_LJ>
4239.72771488788

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25497.6479821011

> <r_psp_Prime_NB14_SGB>
-15602.3187969463

> <r_psp_Prime_NBShort_LJ>
-7881.66416937848

> <r_psp_Prime_NBShort_Lipo>
-2176.97769835694

> <r_psp_Prime_NBShort_Elec>
-53008.5503889638

> <r_psp_Prime_NBShort_SGB>
18005.196015167

> <r_psp_Prime_NBLong_LJ>
-414.771018428038

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.18496888548

> <r_psp_Prime_NBLong_SGB>
-1159.33790569253

> <r_psp_Prime_Self_SGB>
-34746.5342195292

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
563

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W0NIMl0xW0NIMl1DMShbT0hdKVtDSDJdW0NIMl1bTkhdYyhjKGMyMylbY0hdW2NIXVtjSF1bY0hdMiljKFtuSF0zKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
50.854855

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,313607647-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1116

> <i_i_glide_rotatable_bonds>
8

> <r_i_docking_score>
-7.69496160830208

> <r_i_glide_ligand_efficiency>
-0.307798464332083

> <r_i_glide_ligand_efficiency_sa>
-0.90000816853602

> <r_i_glide_ligand_efficiency_ln>
-1.82393650055877

> <r_i_glide_gscore>
-7.69496160830208

> <r_i_glide_evdw>
-41.4397010803223

> <r_i_glide_ecoul>
-2.3358838558197

> <r_i_glide_energy>
-43.775584936142

> <r_i_glide_einternal>
5.90703535079956

> <r_i_glide_emodel>
-59.1776465785367

> <i_i_glide_confnum>
171

> <i_i_glide_posenum>
26

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
313607647

> <s_rge_R1_s_m_title>
313607647

> <s_rge_R1_s_m_entry_id>
16867

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.472

> <s_rge_R1_s_m_smiles>
[*]NCCC1(O)CC1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
363

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
472

> <r_rge_R1_r_sd_MW>
101.1469

> <i_rge_R1_i_sd_RB>
2

> <i_rge_R1_i_sd_HeavyAtomCount>
7

> <i_rge_R1_i_sd_HBA>
1

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
46.25

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.7787

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
NCCC1(O)CC1

> <i_rge_R1_i_sd_canvasUID>
416

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
NCCC1(O)CC1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
aa88e98951799d2d482f87c1705ac88fe29529cbd87523456366384c

> <i_psp_number_heavy_atoms>
25

> <r_psp_MMGBSA_dG_Bind>
-39.2031859237395

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.40916848404595

> <r_psp_MMGBSA_dG_Bind_Covalent>
4.83046337252745

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.0499893002775025

> <r_psp_MMGBSA_dG_Bind_Lipo>
-24.5393095265545

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
31.0658233898157

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.1010053751088

> <r_psp_Lig_Strain_Energy>
7.99169417294141

> <r_psp_Lig_Strain_Coulomb>
0.583005414751529

> <r_psp_Lig_Strain_Covalent>
4.83066424064133

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.260361900142069

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.248201142576505

> <r_psp_Lig_Strain_vdW>
2.06946147483004

> <r_psp_Ligand_Energy>
14.1497925158405

> <r_psp_Ligand_Coulomb>
-28.3924555501271

> <r_psp_Ligand_Covalent>
41.3874456311652

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.91375649290913

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-9.64017437024106

> <r_psp_Ligand_vdW>
12.7087332979526

> <r_psp_Complex_Energy>
-34120.3044341417

> <r_psp_Complex_Coulomb>
-26491.7174379772

> <r_psp_Complex_Covalent>
4436.6244348251

> <r_psp_Complex_Hbond>
-550.147594383458

> <r_psp_Complex_Lipo>
-2176.97769835694

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5185.12613134302

> <r_psp_Complex_vdW>
-4056.70747291865

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-47.1948800966275

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-4.99217389883415

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868113097386

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.0499893002772751

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-24.7996714266915

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
30.8176222472412

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.1704668499433

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.56812743694958

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.35219115542437

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.29232988860587

> <r_i_glide_lipo>
-4.53381810684028

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-1.87656458339311

> <r_i_glide_erotb>
1.13778871432037

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2136

> <i_qp_#stars>
1

> <i_qp_#amine>
1

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
7

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   341.452

> <r_qp_dipole>
     1.987

> <r_qp_SASA>
   685.035

> <r_qp_FOSA>
   409.649

> <r_qp_FISA>
   102.080

> <r_qp_PISA>
   173.306

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1184.866

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     3.250

> <r_qp_dip^2/V>
   0.0033313

> <r_qp_ACxDN^.5/SA>
   0.0082173

> <r_qp_glob>
   0.7904934

> <r_qp_QPpolrz>
    38.425

> <r_qp_QPlogPC16>
    11.882

> <r_qp_QPlogPoct>
    18.312

> <r_qp_QPlogPw>
     9.292

> <r_qp_QPlogPo/w>
     3.877

> <r_qp_QPlogS>
    -4.754

> <r_qp_CIQPlogS>
    -3.871

> <r_qp_QPlogHERG>
    -6.475

> <r_qp_QPPCaco>
   265.933

> <r_qp_QPlogBB>
    -0.549

> <r_qp_QPPMDCK>
   130.760

> <r_qp_QPlogKp>
    -4.181

> <r_qp_IP(eV)>
     7.294

> <r_qp_EA(eV)>
     0.132

> <i_qp_#metab>
2

> <r_qp_QPlogKhsa>
     0.693

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    93.043

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    81.210

> <i_qp_#NandO>
5

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
18

> <i_qp_#in34>
3

> <i_qp_#in56>
15

> <i_qp_#noncon>
9

> <i_qp_#nonHatm>
25

> <r_qp_Jm>
0.000396312313248298

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,313728376
                    3D
 Structure written by MMmdl.
 43 46  0  0  1  0            999 V2000
   -3.3343    1.4291    0.1162 C   0  0  0  0  0  0
   -2.2051    0.6099    0.0088 C   0  0  0  0  0  0
   -0.8882    1.1352   -0.1359 C   0  0  0  0  0  0
   -0.7242    2.5322   -0.1491 C   0  0  0  0  0  0
   -1.8468    3.3503   -0.0374 C   0  0  0  0  0  0
   -3.1221    2.8074    0.0894 C   0  0  0  0  0  0
    0.0038    0.0044   -0.2381 C   0  0  0  0  0  0
   -0.7649   -1.1512   -0.0788 C   0  0  0  0  0  0
   -2.0821   -0.7616    0.0199 N   0  0  0  0  0  0
   -0.3810   -2.5449   -0.1048 C   0  0  0  0  0  0
    0.9439   -2.7649   -0.0095 N   0  0  0  0  0  0
   -1.2217   -3.4434   -0.1848 O   0  0  0  0  0  0
    1.6049   -4.0706   -0.0207 C   0  0  0  0  0  0
    1.5325   -4.8317   -1.3718 C   0  0  0  0  0  0
    2.2884   -6.1754   -1.3671 C   0  0  0  0  0  0
    3.7298   -6.0354   -0.8513 C   0  0  0  0  0  0
    3.7627   -5.3820    0.5395 C   0  0  0  0  0  0
    3.0388   -4.0217    0.5605 C   0  0  0  0  0  0
   -4.3290    1.0217    0.2214 H   0  0  0  0  0  0
    0.2561    2.9746   -0.2469 H   0  0  0  0  0  0
   -1.7261    4.4238   -0.0500 H   0  0  0  0  0  0
   -3.9694    3.4723    0.1729 H   0  0  0  0  0  0
   -2.8285   -1.4364    0.1074 H   0  0  0  0  0  0
    1.5556   -1.9614   -0.0326 H   0  0  0  0  0  0
    1.0526   -4.6937    0.6874 H   0  0  0  0  0  0
    0.4945   -5.0111   -1.6547 H   0  0  0  0  0  0
    1.9678   -4.2044   -2.1514 H   0  0  0  0  0  0
    1.7496   -6.8889   -0.7418 H   0  0  0  0  0  0
    2.2946   -6.5993   -2.3721 H   0  0  0  0  0  0
    4.2076   -7.0151   -0.8125 H   0  0  0  0  0  0
    4.3145   -5.4371   -1.5517 H   0  0  0  0  0  0
    3.2958   -6.0505    1.2644 H   0  0  0  0  0  0
    4.7960   -5.2569    0.8657 H   0  0  0  0  0  0
    3.6325   -3.3191   -0.0270 H   0  0  0  0  0  0
    3.0193   -3.6406    1.5826 H   0  0  0  0  0  0
    1.3699    0.0335   -0.3845 O   0  0  0  0  0  0
    1.9600    0.9057   -1.2639 C   0  0  0  0  0  0
    1.4456    1.4248   -2.3578 N   0  0  0  0  0  0
    2.4611    2.0957   -2.8712 C   0  0  0  0  0  0
    3.6022    1.9411   -2.0963 C   0  0  0  0  0  0
    3.2770    1.1436   -1.0516 O   0  0  0  0  0  0
    2.3739    2.6653   -3.7847 H   0  0  0  0  0  0
    4.6206    2.2957   -2.1585 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  1  0  0  0
 37 41  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
 39 42  1  0  0  0
 40 41  1  0  0  0
 40 43  1  0  0  0
M  END
> <s_m_entry_id>
7384

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34093.6056000255

> <r_psp_Prime_Solv_GB>
-5193.96281592565

> <r_psp_Prime_Coulomb>
-26441.6122570424

> <r_psp_Prime_vdW>
-4063.53047771816

> <r_psp_Prime_Covalent>
4424.20026893758

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2172.34959109658

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.09819319275

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.365745031588

> <r_psp_Prime_Bond_SGB>
49978.2442550212

> <r_psp_Prime_Angle_Covalent>
2227.1860594181

> <r_psp_Prime_Angle_SGB>
-21650.6732962779

> <r_psp_Prime_Torsion_Covalent>
1729.6484644879

> <r_psp_Prime_NB14_LJ>
4236.83314629386

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25584.4950440387

> <r_psp_Prime_NB14_SGB>
-15634.7042638797

> <r_psp_Prime_NBShort_LJ>
-7885.49763572691

> <r_psp_Prime_NBShort_Lipo>
-2172.34959109658

> <r_psp_Prime_NBShort_Elec>
-53045.349817501

> <r_psp_Prime_NBShort_SGB>
18028.0879243984

> <r_psp_Prime_NBLong_LJ>
-414.865988285103

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1019.24251641987

> <r_psp_Prime_NBLong_SGB>
-1168.02250604113

> <r_psp_Prime_Self_SGB>
-34746.8949291465

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
308

> <i_lp_mmshare_version>
53156

> <s_epik_input>
bzFbY0hdW2NIXW5jMU9jKGMoYzIzKVtjSF1bY0hdW2NIXVtjSF0yKWMoW25IXTMpQyg9TylbTkhdW0NIXTRbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNA==

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0000

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
43.865576

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,313728376-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1720

> <i_i_glide_rotatable_bonds>
5

> <r_i_docking_score>
-7.42873749738217

> <r_i_glide_ligand_efficiency>
-0.30953072905759

> <r_i_glide_ligand_efficiency_sa>
-0.892841121014665

> <r_i_glide_ligand_efficiency_ln>
-1.7780377656751

> <r_i_glide_gscore>
-7.42873749738217

> <r_i_glide_evdw>
-47.1828346252441

> <r_i_glide_ecoul>
0.522265255451202

> <r_i_glide_energy>
-46.6605693697929

> <r_i_glide_einternal>
3.04547142982483

> <r_i_glide_emodel>
-65.1398737111969

> <i_i_glide_confnum>
31

> <i_i_glide_posenum>
387

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
313728376

> <s_rge_R1_s_m_title>
313728376

> <s_rge_R1_s_m_entry_id>
17421

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.748

> <s_rge_R1_s_m_smiles>
[*]Oc1ncco1

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
607

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
748

> <r_rge_R1_r_sd_MW>
85.0614

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
3

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
46.26

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.1807

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Oc1ncco1

> <i_rge_R1_i_sd_canvasUID>
689

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Oc1ncco1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
42f29b2a21dea16081785fa1884258c3b5588f3bd5d0968922ef5bc6

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-36.3608115718598

> <r_psp_MMGBSA_dG_Bind_Coulomb>
6.92084242538112

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.74118768819517

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.000588109569207518

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.4243087432874

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
26.0161244793544

> <r_psp_MMGBSA_dG_Bind_vdW>
-51.6140693118286

> <r_psp_Lig_Strain_Energy>
2.77924011130172

> <r_psp_Lig_Strain_Coulomb>
-0.92247575184151

> <r_psp_Lig_Strain_Covalent>
2.7413885563055

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.0232139393456507

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.496969364251257

> <r_psp_Lig_Strain_vdW>
0.486571881932123

> <r_psp_Ligand_Energy>
38.006252280142

> <r_psp_Ligand_Coulomb>
10.3827144752256

> <r_psp_Ligand_Covalent>
31.0525554279785

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.40065001581161

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-13.4271600424111

> <r_psp_Ligand_vdW>
11.3987924351605

> <r_psp_Complex_Energy>
-34093.6056000255

> <r_psp_Complex_Coulomb>
-26441.6122570424

> <r_psp_Complex_Covalent>
4424.20026893758

> <r_psp_Complex_Hbond>
-550.09819319275

> <r_psp_Complex_Lipo>
-2172.34959109658

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5193.96281592565

> <r_psp_Complex_vdW>
-4063.53047771816

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-39.1400516831054

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
7.84331817718339

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868109459407

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.000588109568980144

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.4010948039368

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
25.5191551151056

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-52.1006411937656

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.51503381549416

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.27255072324124

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-8.70281069806889

> <r_i_glide_lipo>
-3.88533144001363

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.14774241984779

> <r_i_glide_erotb>
0.885138305423775

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2297

> <i_qp_#stars>
0

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
4

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
0

> <r_qp_mol_MW>
   325.366

> <r_qp_dipole>
     3.858

> <r_qp_SASA>
   590.362

> <r_qp_FOSA>
   228.356

> <r_qp_FISA>
    80.328

> <r_qp_PISA>
   281.678

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1035.212

> <r_qp_donorHB>
     2.000

> <r_qp_accptHB>
     5.000

> <r_qp_dip^2/V>
   0.0143747

> <r_qp_ACxDN^.5/SA>
   0.0119775

> <r_qp_glob>
   0.8383007

> <r_qp_QPpolrz>
    35.397

> <r_qp_QPlogPC16>
    10.820

> <r_qp_QPlogPoct>
    17.209

> <r_qp_QPlogPw>
    10.574

> <r_qp_QPlogPo/w>
     3.319

> <r_qp_QPlogS>
    -4.529

> <r_qp_CIQPlogS>
    -4.595

> <r_qp_QPlogHERG>
    -5.492

> <r_qp_QPPCaco>
  1714.547

> <r_qp_QPlogBB>
    -0.440

> <r_qp_QPPMDCK>
   886.008

> <r_qp_QPlogKp>
    -1.624

> <r_qp_IP(eV)>
     8.396

> <r_qp_EA(eV)>
     0.595

> <i_qp_#metab>
1

> <r_qp_QPlogKhsa>
     0.266

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
   100.000

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
    76.955

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.228721786479774

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,313728376
                    3D
 Structure written by MMmdl.
 43 46  0  0  1  0            999 V2000
   -3.3452    1.7337    0.1445 C   0  0  0  0  0  0
   -2.2017    0.9325    0.0525 C   0  0  0  0  0  0
   -2.2623   -0.4897    0.0022 C   0  0  0  0  0  0
   -3.5273   -1.1039    0.0573 C   0  0  0  0  0  0
   -4.6682   -0.3093    0.1516 C   0  0  0  0  0  0
   -4.5754    1.0787    0.1926 C   0  0  0  0  0  0
   -0.9046   -0.9720   -0.0953 C   0  0  0  0  0  0
   -0.0644    0.1512   -0.0840 C   0  0  0  0  0  0
   -0.8702    1.2692   -0.0119 N   0  0  0  0  0  0
    1.3735    0.2348   -0.2427 C   0  0  0  0  0  0
    1.9371    1.3460    0.2739 N   0  0  0  0  0  0
    2.0144   -0.6580   -0.7984 O   0  0  0  0  0  0
    3.3634    1.6767    0.2380 C   0  0  0  0  0  0
    3.9250    2.0110   -1.1700 C   0  0  0  0  0  0
    5.4180    2.3951   -1.1642 C   0  0  0  0  0  0
    5.7364    3.4914   -0.1348 C   0  0  0  0  0  0
    5.2671    3.0880    1.2724 C   0  0  0  0  0  0
    3.7706    2.7199    1.3064 C   0  0  0  0  0  0
   -3.2877    2.8116    0.1784 H   0  0  0  0  0  0
   -3.6243   -2.1790    0.0313 H   0  0  0  0  0  0
   -5.6407   -0.7779    0.1943 H   0  0  0  0  0  0
   -5.4807    1.6635    0.2648 H   0  0  0  0  0  0
   -0.4854    2.2027   -0.0183 H   0  0  0  0  0  0
    1.3309    2.0561    0.6573 H   0  0  0  0  0  0
    3.8891    0.7678    0.5424 H   0  0  0  0  0  0
    3.7789    1.1707   -1.8497 H   0  0  0  0  0  0
    3.3631    2.8506   -1.5823 H   0  0  0  0  0  0
    6.0166    1.5094   -0.9447 H   0  0  0  0  0  0
    5.7196    2.7233   -2.1597 H   0  0  0  0  0  0
    6.8084    3.6920   -0.1253 H   0  0  0  0  0  0
    5.2534    4.4241   -0.4299 H   0  0  0  0  0  0
    5.8554    2.2372    1.6190 H   0  0  0  0  0  0
    5.4649    3.8982    1.9752 H   0  0  0  0  0  0
    3.1983    3.6345    1.1420 H   0  0  0  0  0  0
    3.5115    2.3603    2.3034 H   0  0  0  0  0  0
   -1.0091   -5.6199   -1.2290 O   0  0  0  0  0  0
   -0.6717   -4.5348   -0.7604 C   0  0  0  0  0  0
   -1.2625   -3.2803   -0.8571 N   0  0  0  0  0  0
   -0.5323   -2.3828   -0.1787 C   0  0  0  0  0  0
    0.4919   -3.0551    0.3379 C   0  0  0  0  0  0
    0.4307   -4.3487    0.0022 O   0  0  0  0  0  0
    1.3331   -2.7712    0.9533 H   0  0  0  0  0  0
   -2.1083   -3.0802   -1.3703 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  2  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 38 43  1  0  0  0
 39 40  2  0  0  0
 40 41  1  0  0  0
 40 42  1  0  0  0
M  END
> <s_m_entry_id>
7121

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34129.2702890114

> <r_psp_Prime_Solv_GB>
-5197.08959979054

> <r_psp_Prime_Coulomb>
-26469.2012296126

> <r_psp_Prime_vdW>
-4062.10985236707

> <r_psp_Prime_Covalent>
4417.37990051034

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2171.89868900641

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.098284757597

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.719348426166

> <r_psp_Prime_Bond_SGB>
49989.4660427779

> <r_psp_Prime_Angle_Covalent>
2224.81057500831

> <r_psp_Prime_Angle_SGB>
-21662.828176651

> <r_psp_Prime_Torsion_Covalent>
1724.84997707587

> <r_psp_Prime_NB14_LJ>
4236.60707754962

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25541.8403474584

> <r_psp_Prime_NB14_SGB>
-15621.7637777654

> <r_psp_Prime_NBShort_LJ>
-7883.73233436058

> <r_psp_Prime_NBShort_Lipo>
-2171.89868900641

> <r_psp_Prime_NBShort_Elec>
-53031.6067090078

> <r_psp_Prime_NBShort_SGB>
18019.7287145746

> <r_psp_Prime_NBLong_LJ>
-414.984595556109

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1020.56513193685

> <r_psp_Prime_NBLong_SGB>
-1167.69949486769

> <r_psp_Prime_Self_SGB>
-34753.9929078589

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
45

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKFtjSF1vMylbbkhdYzM9TyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0101

> <r_epik_Ionization_Penalty_Charging>
  0.0101

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.0101413179287308

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
32.843694

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,313728376-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1721

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-7.83515531784198

> <r_i_glide_ligand_efficiency>
-0.326464804910082

> <r_i_glide_ligand_efficiency_sa>
-0.941687448206539

> <r_i_glide_ligand_efficiency_ln>
-1.87531219940971

> <r_i_glide_gscore>
-7.83515531784198

> <r_i_glide_evdw>
-45.1407432556152

> <r_i_glide_ecoul>
0.801420152187347

> <r_i_glide_energy>
-44.3393231034279

> <r_i_glide_einternal>
1.82211685180664

> <r_i_glide_emodel>
-64.0547681657351

> <i_i_glide_confnum>
18

> <i_i_glide_posenum>
169

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
313728376

> <s_rge_R1_s_m_title>
313728376

> <s_rge_R1_s_m_entry_id>
17422

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.748

> <s_rge_R1_s_m_smiles>
[*]c1coc(n1)O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
607

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
748

> <r_rge_R1_r_sd_MW>
85.0614

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
3

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
46.26

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.1807

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Oc1ncco1

> <i_rge_R1_i_sd_canvasUID>
689

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Oc1ncco1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
35da407dff49432b218c64bed36f7e642349cd5003971c07b23b1ef3

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-38.0589293052326

> <r_psp_MMGBSA_dG_Bind_Coulomb>
5.76458177649329

> <r_psp_MMGBSA_dG_Bind_Covalent>
2.72786289234227

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.000679674415891895

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.1223998635128

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
23.4241784549395

> <r_psp_MMGBSA_dG_Bind_vdW>
-49.8524728909988

> <r_psp_Lig_Strain_Energy>
3.04859607053672

> <r_psp_Lig_Strain_Coulomb>
-1.79014139878581

> <r_psp_Lig_Strain_Covalent>
2.72806376045527

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
0.0210663468538046

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.749015694035421

> <r_psp_Lig_Strain_vdW>
1.34059166797802

> <r_psp_Ligand_Energy>
4.03968102763386

> <r_psp_Ligand_Coulomb>
-16.0499974460583

> <r_psp_Ligand_Covalent>
24.2455117965906

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.25165680542165

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-13.9619978828922

> <r_psp_Ligand_vdW>
11.0578213654154

> <r_psp_Complex_Energy>
-34129.2702890114

> <r_psp_Complex_Coulomb>
-26469.2012296126

> <r_psp_Complex_Covalent>
4417.37990051034

> <r_psp_Complex_Hbond>
-550.098284757597

> <r_psp_Complex_Lipo>
-2171.89868900641

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5197.08959979054

> <r_psp_Complex_vdW>
-4062.10985236707

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-41.1075253757153

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
7.55472317523891

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.000679674415664522

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.1434662103616

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
22.6751627609056

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-51.1930645589814

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.58578872105136

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.37868308157704

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.10924819321035

> <r_i_glide_lipo>
-4.27869320827175

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.12774861395659

> <r_i_glide_erotb>
0.70811064433902

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
2014

> <i_qp_#stars>
2

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-1

> <r_qp_mol_MW>
   325.366

> <r_qp_dipole>
    13.380

> <r_qp_SASA>
   589.881

> <r_qp_FOSA>
   237.389

> <r_qp_FISA>
   137.784

> <r_qp_PISA>
   214.707

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1022.708

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.1750445

> <r_qp_ACxDN^.5/SA>
   0.0161495

> <r_qp_glob>
   0.8322146

> <r_qp_QPpolrz>
    35.541

> <r_qp_QPlogPC16>
    10.845

> <r_qp_QPlogPoct>
    21.406

> <r_qp_QPlogPw>
    12.907

> <r_qp_QPlogPo/w>
     2.403

> <r_qp_QPlogS>
    -4.600

> <r_qp_CIQPlogS>
    -4.342

> <r_qp_QPlogHERG>
    -5.271

> <r_qp_QPPCaco>
   488.980

> <r_qp_QPlogBB>
    -0.883

> <r_qp_QPPMDCK>
   228.302

> <r_qp_QPlogKp>
    -3.110

> <r_qp_IP(eV)>
     8.369

> <r_qp_EA(eV)>
     0.892

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.177

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    89.150

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   102.008

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00634352449173649

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
ind_1,313728376
                    3D
 Structure written by MMmdl.
 43 46  0  0  1  0            999 V2000
   -3.3438    1.7293    0.0201 C   0  0  0  0  0  0
   -2.1945    0.9334   -0.0440 C   0  0  0  0  0  0
   -2.2434   -0.4908   -0.0287 C   0  0  0  0  0  0
   -3.5035   -1.1106    0.0674 C   0  0  0  0  0  0
   -4.6497   -0.3209    0.1365 C   0  0  0  0  0  0
   -4.5680    1.0679    0.1112 C   0  0  0  0  0  0
   -0.8825   -0.9650   -0.1152 C   0  0  0  0  0  0
   -0.0538    0.1649   -0.1643 C   0  0  0  0  0  0
   -0.8664    1.2787   -0.1339 N   0  0  0  0  0  0
    1.3789    0.2561   -0.3450 C   0  0  0  0  0  0
    1.9487    1.3344    0.2298 N   0  0  0  0  0  0
    2.0075   -0.6034   -0.9640 O   0  0  0  0  0  0
    3.3745    1.6662    0.1985 C   0  0  0  0  0  0
    3.9096    2.1245   -1.1842 C   0  0  0  0  0  0
    5.4019    2.5111   -1.1711 C   0  0  0  0  0  0
    5.7365    3.5144   -0.0555 C   0  0  0  0  0  0
    5.2949    2.9868    1.3190 C   0  0  0  0  0  0
    3.8003    2.6112    1.3478 C   0  0  0  0  0  0
   -3.2950    2.8083    0.0030 H   0  0  0  0  0  0
   -3.5945   -2.1855    0.0949 H   0  0  0  0  0  0
   -5.6178   -0.7941    0.2122 H   0  0  0  0  0  0
   -5.4773    1.6487    0.1659 H   0  0  0  0  0  0
   -0.4888    2.2137   -0.1879 H   0  0  0  0  0  0
    1.3477    2.0169    0.6674 H   0  0  0  0  0  0
    3.9064    0.7349    0.4117 H   0  0  0  0  0  0
    3.7508    1.3468   -1.9324 H   0  0  0  0  0  0
    3.3392    2.9957   -1.5102 H   0  0  0  0  0  0
    6.0053    1.6115   -1.0398 H   0  0  0  0  0  0
    5.6854    2.9259   -2.1393 H   0  0  0  0  0  0
    6.8079    3.7192   -0.0484 H   0  0  0  0  0  0
    5.2443    4.4667   -0.2585 H   0  0  0  0  0  0
    5.8922    2.1112    1.5784 H   0  0  0  0  0  0
    5.5032    3.7329    2.0868 H   0  0  0  0  0  0
    3.2226    3.5345    1.2778 H   0  0  0  0  0  0
    3.5616    2.1616    2.3129 H   0  0  0  0  0  0
    1.8391   -4.6221    0.7244 O   0  0  0  0  0  0
    0.8433   -4.0207    0.3276 C   0  0  0  0  0  0
   -0.3280   -4.4878   -0.2599 N   0  0  0  0  0  0
   -1.1511   -3.4630   -0.5275 C   0  0  0  0  0  0
   -0.4935   -2.3739   -0.1410 C   0  0  0  0  0  0
    0.6903   -2.6806    0.4010 O   0  0  0  0  0  0
   -2.1212   -3.6361   -0.9689 H   0  0  0  0  0  0
   -0.5260   -5.4599   -0.4473 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 10 12  2  0  0  0
 11 13  1  0  0  0
 11 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 36 37  2  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 38 43  1  0  0  0
 39 40  2  0  0  0
 39 42  1  0  0  0
 40 41  1  0  0  0
M  END
> <s_m_entry_id>
7114

> <s_m_entry_name>
entry

> <i_f3d_flags>
0

> <s_m_job_name>
adme_1000

> <r_psp_Prime_Energy>
-34133.7173907751

> <r_psp_Prime_Solv_GB>
-5190.41512509781

> <r_psp_Prime_Coulomb>
-26476.9720808562

> <r_psp_Prime_vdW>
-4059.49915431987

> <r_psp_Prime_Covalent>
4411.69532427487

> <i_psp_model_num>
0

> <r_psp_Prime_Lipo>
-2172.01742150055

> <s_psp_Prime_Energy_Force_Field>
S-OPLS

> <s_psp_Prime_Energy_Solvent_Model>
VSGB2.1

> <r_psp_Prime_Hbond>
-550.256399287959

> <r_psp_Prime_Packing>
-55.8446424272089

> <r_psp_Prime_SelfCont>
-40.4078915603482

> <r_psp_Memb1_x>
103.457542316003

> <r_psp_Memb1_y>
39.4731108300965

> <r_psp_Memb1_z>
48.7987221124676

> <r_psp_Memb2_x>
99.8134167309003

> <r_psp_Memb2_y>
2.81176945184187

> <r_psp_Memb2_z>
23.8404289603493

> <r_psp_MembDummyRadius>
4.45

> <r_psp_Prime_Bond_Covalent>
467.175814336526

> <r_psp_Prime_Bond_SGB>
49988.5182366942

> <r_psp_Prime_Angle_Covalent>
2225.11316456394

> <r_psp_Prime_Angle_SGB>
-21663.4213590363

> <r_psp_Prime_Torsion_Covalent>
1719.40634537441

> <r_psp_Prime_NB14_LJ>
4236.65866943316

> <r_psp_Prime_NB14_Lipo>
0

> <r_psp_Prime_NB14_Elec>
25557.935144578

> <r_psp_Prime_NB14_SGB>
-15622.9049944442

> <r_psp_Prime_NBShort_LJ>
-7881.41445502614

> <r_psp_Prime_NBShort_Lipo>
-2172.01742150055

> <r_psp_Prime_NBShort_Elec>
-53055.7570163592

> <r_psp_Prime_NBShort_SGB>
18025.7390324691

> <r_psp_Prime_NBLong_LJ>
-414.74336872689

> <r_psp_Prime_NBLong_Lipo>
0

> <r_psp_Prime_NBLong_Elec>
1020.84979092497

> <r_psp_Prime_NBLong_SGB>
-1165.71356167254

> <r_psp_Prime_Self_SGB>
-34752.6324791081

> <s_m_Source_Path>
F:\Dekstop_files\DAC4,5\Molecular Systems Desgn and Engineering\supplementary_str

> <s_m_Source_File>
1000_str.mae

> <i_m_Source_File_Index>
38

> <i_lp_mmshare_version>
53156

> <s_epik_input>
W2NIXTFbY0hdW2NIXVtjSF1jKGMxMiljKC1jKG8zKVtjSF1bbkhdYzM9TyljKFtuSF0yKUMoPU8pW05IXVtDSF00W0NIMl1bQ0gyXVtDSDJdW0NIMl1bQ0gyXTQ=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_lp_tautomer_probability>
1

> <r_epik_Ionization_Penalty>
  0.0078

> <r_epik_Ionization_Penalty_Charging>
  0.0078

> <r_epik_Ionization_Penalty_Neutral>
  0.0000

> <r_epik_State_Penalty>
  0.0000

> <r_epik_Charging_Adjusted_Penalty>
0.00775963615117902

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
29.573907

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
ind_1,313728376-1

> <s_i_glide_gridfile>
glide-grid_mmpl3

> <i_i_glide_lignum>
1722

> <i_i_glide_rotatable_bonds>
4

> <r_i_docking_score>
-8.10432156878493

> <r_i_glide_ligand_efficiency>
-0.337680065366039

> <r_i_glide_ligand_efficiency_sa>
-0.974037857319246

> <r_i_glide_ligand_efficiency_ln>
-1.9397360344948

> <r_i_glide_gscore>
-8.10432156878493

> <r_i_glide_evdw>
-44.3364753723145

> <r_i_glide_ecoul>
-1.07532739639282

> <r_i_glide_energy>
-45.4118027687073

> <r_i_glide_einternal>
1.79442954063416

> <r_i_glide_emodel>
-65.4839306161104

> <i_i_glide_confnum>
37

> <i_i_glide_posenum>
208

> <r_i_glide_eff_state_penalty>
0

> <i_rge_num_r_groups>
1

> <r_rge_occupation_R1>
1

> <s_rge_R1>
313728376

> <s_rge_R1_s_m_title>
313728376

> <s_rge_R1_s_m_entry_id>
17423

> <s_rge_R1_s_m_entry_name>
eMol_BB_r-groups.748

> <s_rge_R1_s_m_smiles>
[*]c1cnc(o1)O

> <b_rge_R1_b_sd_chiral_flag>
0

> <i_rge_R1_i_sd_version>
0

> <s_rge_R1_s_m_Source_File>
eMol_BB_r-groups-dedup.mae

> <i_rge_R1_i_m_Source_File_Index>
607

> <s_rge_R1_s_m_Source_Path>
/Users/konze/projects/pathfinder/r-groups

> <s_rge_R1_s_sd_Source_Path>
/Users/konze/projects/pathfinder/reactant sets/eMolecules

> <s_rge_R1_s_sd_Source_File>
eMol BB r-groups.mae

> <i_rge_R1_i_sd_Source_File_Index>
748

> <r_rge_R1_r_sd_MW>
85.0614

> <i_rge_R1_i_sd_RB>
0

> <i_rge_R1_i_sd_HeavyAtomCount>
6

> <i_rge_R1_i_sd_HBA>
3

> <i_rge_R1_i_sd_HBD>
1

> <r_rge_R1_r_sd_PSA>
46.26

> <i_rge_R1_i_sd_ChiralCenterCount>
0

> <i_rge_R1_i_sd_ChiralCenterCountAllPossible>
0

> <i_rge_R1_i_sd_RingCount>
1

> <r_rge_R1_r_sd_AlogP>
-0.1807

> <s_rge_R1_s_sd_subgroup_title>
eMol BB r-groups

> <s_rge_R1_s_sd_subgroupid>
eMol BB r-groups

> <i_rge_R1_i_sd_subgroup_collapsed>
0

> <s_rge_R1_s_sd_Unique_SMILES_Stereo>
Oc1ncco1

> <i_rge_R1_i_sd_canvasUID>
689

> <s_rge_R1_s_canvas_Unique_SMILES_Stereo>
Oc1ncco1

> <s_psp_Prime_MMGBSA_Input_Structure_Hash>
62c7ab83f4eb63c6052e6f207691a3533406f401bfbecd4781cd4fe0

> <i_psp_number_heavy_atoms>
24

> <r_psp_MMGBSA_dG_Bind>
-40.3723074034351

> <r_psp_MMGBSA_dG_Bind_Coulomb>
-4.14326158549375

> <r_psp_MMGBSA_dG_Bind_Covalent>
1.15365874352756

> <r_psp_MMGBSA_dG_Bind_Hbond>
-0.158794204778133

> <r_psp_MMGBSA_dG_Bind_Lipo>
-20.2409926717

> <r_psp_MMGBSA_dG_Bind_Packing>
4.9737991503207e-014

> <r_psp_MMGBSA_dG_Bind_SelfCont>
7.105427357601e-015

> <r_psp_MMGBSA_dG_Bind_Solv_GB>
29.8903333887356

> <r_psp_MMGBSA_dG_Bind_vdW>
-46.8732510736309

> <r_psp_Lig_Strain_Energy>
2.49974053480466

> <r_psp_Lig_Strain_Coulomb>
-0.301226883907393

> <r_psp_Lig_Strain_Covalent>
1.15385961164005

> <r_psp_Lig_Strain_Hbond>
0

> <r_psp_Lig_Strain_Lipo>
-0.00708177449015079

> <r_psp_Lig_Strain_Packing>
0

> <r_psp_Lig_Strain_SelfCont>
0

> <r_psp_Lig_Strain_Solv_GB>
0.270992508964525

> <r_psp_Lig_Strain_vdW>
1.38319707259761

> <r_psp_Ligand_Energy>
1.90595736217773

> <r_psp_Ligand_Coulomb>
-13.9130053276775

> <r_psp_Ligand_Covalent>
20.1351397099362

> <r_psp_Ligand_Hbond>
0

> <r_psp_Ligand_Lipo>
-1.25179649136889

> <r_psp_Ligand_Packing>
0

> <r_psp_Ligand_SelfCont>
0

> <r_psp_Ligand_Solv_GB>
-13.75367812396

> <r_psp_Ligand_vdW>
10.6892975952479

> <r_psp_Complex_Energy>
-34133.7173907751

> <r_psp_Complex_Coulomb>
-26476.9720808562

> <r_psp_Complex_Covalent>
4411.69532427487

> <r_psp_Complex_Hbond>
-550.256399287959

> <r_psp_Complex_Lipo>
-2172.01742150055

> <r_psp_Complex_Packing>
-55.8446424272089

> <r_psp_Complex_SelfCont>
-40.4078915603482

> <r_psp_Complex_Solv_GB>
-5190.41512509781

> <r_psp_Complex_vdW>
-4059.49915431987

> <r_psp_Receptor_Energy>
-34095.2510407338

> <r_psp_Receptor_Coulomb>
-26458.915813943

> <r_psp_Receptor_Covalent>
4390.40652582141

> <r_psp_Receptor_Hbond>
-550.097605083181

> <r_psp_Receptor_Lipo>
-2150.52463233748

> <r_psp_Receptor_Packing>
-55.8446424272089

> <r_psp_Receptor_SelfCont>
-40.4078915603482

> <r_psp_Receptor_Solv_GB>
-5206.55178036259

> <r_psp_Receptor_vdW>
-4023.31520084149

> <r_psp_MMGBSA_dG_Bind(NS)>
-42.8720479381882

> <r_psp_MMGBSA_dG_Bind(NS)_Coulomb>
-3.84203470162902

> <r_psp_MMGBSA_dG_Bind(NS)_Covalent>
-0.000200868111278396

> <r_psp_MMGBSA_dG_Bind(NS)_Hbond>
-0.158794204777905

> <r_psp_MMGBSA_dG_Bind(NS)_Lipo>
-20.2339108972051

> <r_psp_MMGBSA_dG_Bind(NS)_Packing>
0

> <r_psp_MMGBSA_dG_Bind(NS)_SelfCont>
0

> <r_psp_MMGBSA_dG_Bind(NS)_Solv_GB>
29.6193408797735

> <r_psp_MMGBSA_dG_Bind(NS)_vdW>
-48.2564481462332

> <r_psp_Rec_Strain_Energy>
-5.0931703299284e-011

> <r_psp_Rec_Strain_Coulomb>
4.00177668780088e-011

> <r_psp_Rec_Strain_Covalent>
-9.09494701772928e-013

> <r_psp_Rec_Strain_Hbond>
-2.27373675443232e-013

> <r_psp_Rec_Strain_Lipo>
-5.00222085975111e-012

> <r_psp_Rec_Strain_Packing>
4.9737991503207e-014

> <r_psp_Rec_Strain_SelfCont>
7.105427357601e-015

> <r_psp_Rec_Strain_Solv_GB>
-1.81898940354586e-012

> <r_psp_Rec_Strain_vdW>
4.54747350886464e-012

> <r_psp_Prime_MMGBSA_ligand_efficiency>
-1.68217947514313

> <r_psp_Prime_MMGBSA_ligand_efficiency_sa>
-2.52326921271469

> <r_psp_Prime_MMGBSA_ligand_efficiency_ln>
-9.66294572611405

> <r_i_glide_lipo>
-4.29111136691221

> <r_i_glide_hbond>
0

> <r_i_glide_metal>
0

> <r_i_glide_rewards>
-2.1431979681371

> <r_i_glide_erotb>
0.70811064433902

> <r_i_glide_esite>
0

> <i_psp_ExecuteFunction_Internal_Entry_Index>
1728

> <i_qp_#stars>
1

> <i_qp_#amine>
0

> <i_qp_#amidine>
0

> <i_qp_#acid>
0

> <i_qp_#amide>
0

> <i_qp_#rotor>
2

> <i_qp_#rtvFG>
0

> <i_qp_CNS>
-2

> <r_qp_mol_MW>
   325.366

> <r_qp_dipole>
     8.761

> <r_qp_SASA>
   602.087

> <r_qp_FOSA>
   237.685

> <r_qp_FISA>
   151.607

> <r_qp_PISA>
   212.794

> <r_qp_WPSA>
     0.000

> <r_qp_volume>
  1035.389

> <r_qp_donorHB>
     3.000

> <r_qp_accptHB>
     5.500

> <r_qp_dip^2/V>
   0.0741364

> <r_qp_ACxDN^.5/SA>
   0.0158221

> <r_qp_glob>
   0.8220689

> <r_qp_QPpolrz>
    36.030

> <r_qp_QPlogPC16>
    11.036

> <r_qp_QPlogPoct>
    20.226

> <r_qp_QPlogPw>
    13.017

> <r_qp_QPlogPo/w>
     2.374

> <r_qp_QPlogS>
    -4.798

> <r_qp_CIQPlogS>
    -4.342

> <r_qp_QPlogHERG>
    -5.426

> <r_qp_QPPCaco>
   361.583

> <r_qp_QPlogBB>
    -1.053

> <r_qp_QPPMDCK>
   164.750

> <r_qp_QPlogKp>
    -3.372

> <r_qp_IP(eV)>
     8.154

> <r_qp_EA(eV)>
     0.718

> <i_qp_#metab>
0

> <r_qp_QPlogKhsa>
     0.199

> <i_qp_HumanOralAbsorption>
3

> <r_qp_PercentHumanOralAbsorption>
    86.630

> <r_qp_SAfluorine>
     0.000

> <r_qp_SAamideO>
     0.000

> <r_qp_PSA>
   102.607

> <i_qp_#NandO>
6

> <i_qp_RuleOfFive>
0

> <i_qp_RuleOfThree>
0

> <i_qp_#ringatoms>
20

> <i_qp_#in34>
0

> <i_qp_#in56>
20

> <i_qp_#noncon>
6

> <i_qp_#nonHatm>
24

> <r_qp_Jm>
0.00219917090164458

> <s_m_subgroupid>
1000_str-imp1->adme_1000-out12

> <s_m_subgroup_title>
1000_str->adme_1000-out1

> <b_m_subgroup_collapsed>
0

$$$$
